#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:36:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005231.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_7005231
loop_
_publ_author_name
'Ronson, Tanya K.'
'Adams, Harry'
'Harding, Lindsay P.'
'Pope, Simon J. A.'
'Sykes, Daniel'
'Faulkner, Stephen'
'Ward, Michael D.'
_publ_section_title
;
 Polynuclear lanthanide complexes of a series of bridging ligands
 containing two tridentate N,N',O-donor units: structures and
 luminescence properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1006
_journal_page_last               1022
_journal_paper_doi               10.1039/b618258e
_journal_year                    2007
_chemical_formula_sum            'C80 H104 Cl5 N19 O30 Yb2'
_chemical_formula_weight         2335.15
_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                91.300(3)
_cell_angle_beta                 105.283(2)
_cell_angle_gamma                103.157(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5305(9)
_cell_length_b                   14.6421(9)
_cell_length_c                   24.2903(15)
_cell_measurement_reflns_used    8800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.27
_cell_volume                     4835.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0666
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69390
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.7250
_exptl_absorpt_correction_type   mullti-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.565
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1284
_refine_ls_number_reflns         18874
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+16.3072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                14039
_reflns_number_total             18874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618258e.txt
_cod_data_source_block           imw534
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005231
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 0.200626(16) 0.946641(17) 0.722247(9) 0.01541(7) Uani 1 1 d . . .
Yb2 Yb -0.196830(17) 0.701158(17) 0.763976(9) 0.01712(7) Uani 1 1 d . . .
O1 O 0.2391(3) 0.9619(3) 0.63878(15) 0.0199(8) Uani 1 1 d . . .
O2 O -0.3391(3) 0.6185(3) 0.70472(16) 0.0255(9) Uani 1 1 d . . .
O3 O 0.2097(3) 1.0983(3) 0.74874(15) 0.0205(8) Uani 1 1 d . . .
O4 O -0.2418(3) 0.8186(3) 0.80026(16) 0.0234(9) Uani 1 1 d . . .
O200 O 0.0910(3) 0.8863(3) 0.76682(15) 0.0217(9) Uani 1 1 d . . .
O201 O -0.0482(3) 0.7952(3) 0.77343(16) 0.0258(9) Uani 1 1 d . . .
O202 O 0.2738(3) 0.8234(3) 0.73704(17) 0.0253(9) Uani 1 1 d . . .
H2A H 0.2969 0.8083 0.7705 0.030 Uiso 1 1 d R . .
H2B H 0.2984 0.8082 0.7111 0.030 Uiso 1 1 d R . .
O203 O -0.1372(3) 0.5714(3) 0.78032(16) 0.0255(9) Uani 1 1 d . . .
H2C H -0.1010 0.5780 0.8146 0.031 Uiso 1 1 d R . .
H2D H -0.1774 0.5183 0.7689 0.031 Uiso 1 1 d R . .
N1 N 0.3706(3) 1.0343(3) 0.73300(18) 0.0182(10) Uani 1 1 d . . .
N2 N 0.3099(3) 0.9823(3) 0.82541(18) 0.0199(10) Uani 1 1 d . . .
N3 N 0.3068(3) 0.9589(4) 0.87867(18) 0.0222(11) Uani 1 1 d . . .
N4 N -0.0480(3) 0.7391(4) 0.91584(19) 0.0252(11) Uani 1 1 d . . .
N5 N -0.1340(3) 0.7095(3) 0.87403(19) 0.0215(11) Uani 1 1 d . . .
N6 N -0.3198(3) 0.6235(3) 0.81249(19) 0.0202(10) Uani 1 1 d . . .
N7 N 0.3470(3) 0.9812(3) 0.58603(19) 0.0200(10) Uani 1 1 d . . .
N8 N -0.4848(4) 0.5148(4) 0.6795(2) 0.0328(13) Uani 1 1 d . . .
N9 N 0.0722(3) 1.0144(3) 0.66131(18) 0.0168(10) Uani 1 1 d . . .
N10 N 0.0682(3) 0.8307(3) 0.64501(19) 0.0197(10) Uani 1 1 d . . .
N11 N 0.0522(3) 0.7405(3) 0.62401(19) 0.0207(10) Uani 1 1 d . . .
N12 N -0.1622(4) 0.5950(4) 0.6335(2) 0.0239(11) Uani 1 1 d . . .
N13 N -0.1711(3) 0.6701(3) 0.66322(19) 0.0214(11) Uani 1 1 d . . .
N14 N -0.2440(3) 0.8149(3) 0.69551(19) 0.0216(11) Uani 1 1 d . . .
N15 N 0.1429(4) 1.2190(3) 0.7597(2) 0.0248(11) Uani 1 1 d . . .
N16 N -0.2837(4) 0.9548(4) 0.8077(2) 0.0311(12) Uani 1 1 d . . .
C1 C 0.1476(4) 0.9474(4) 0.9007(2) 0.0225(13) Uani 1 1 d . . .
C2 C 0.0598(4) 0.8924(4) 0.9086(2) 0.0245(13) Uani 1 1 d . . .
C3 C -0.0079(5) 0.9373(5) 0.9209(3) 0.0321(15) Uani 1 1 d . . .
H3 H -0.0672 0.9009 0.9266 0.039 Uiso 1 1 calc R . .
C4 C 0.0101(6) 1.0349(5) 0.9251(3) 0.0390(17) Uani 1 1 d . . .
H4 H -0.0367 1.0648 0.9335 0.047 Uiso 1 1 calc R . .
C5 C 0.0962(5) 1.0885(5) 0.9169(3) 0.0376(16) Uani 1 1 d . . .
H5 H 0.1082 1.1552 0.9192 0.045 Uiso 1 1 calc R . .
C6 C 0.1654(5) 1.0441(5) 0.9054(3) 0.0293(14) Uani 1 1 d . . .
H6 H 0.2253 1.0810 0.9007 0.035 Uiso 1 1 calc R . .
C7 C 0.2210(4) 0.8964(4) 0.8886(2) 0.0251(13) Uani 1 1 d . . .
H7A H 0.2425 0.8602 0.9215 0.030 Uiso 1 1 calc R . .
H7B H 0.1879 0.8509 0.8545 0.030 Uiso 1 1 calc R . .
C8 C 0.3890(4) 1.0045(5) 0.9188(2) 0.0282(14) Uani 1 1 d . . .
H8 H 0.4032 0.9987 0.9589 0.034 Uiso 1 1 calc R . .
C9 C 0.4483(4) 1.0606(4) 0.8914(2) 0.0254(13) Uani 1 1 d . . .
H9 H 0.5108 1.1020 0.9083 0.030 Uiso 1 1 calc R . .
C10 C 0.3974(4) 1.0443(4) 0.8336(2) 0.0192(12) Uani 1 1 d . . .
C11 C 0.4256(4) 1.0798(4) 0.7831(2) 0.0180(12) Uani 1 1 d . . .
C12 C 0.5052(4) 1.1570(4) 0.7869(2) 0.0253(13) Uani 1 1 d . . .
H12 H 0.5442 1.1883 0.8230 0.030 Uiso 1 1 calc R . .
C13 C 0.5253(4) 1.1864(4) 0.7368(3) 0.0270(14) Uani 1 1 d . . .
H13 H 0.5768 1.2404 0.7380 0.032 Uiso 1 1 calc R . .
C14 C 0.4705(4) 1.1372(4) 0.6847(2) 0.0244(13) Uani 1 1 d . . .
H14 H 0.4844 1.1558 0.6499 0.029 Uiso 1 1 calc R . .
C15 C 0.3943(4) 1.0595(4) 0.6847(2) 0.0196(12) Uani 1 1 d . . .
C16 C 0.3248(4) 0.9995(4) 0.6338(2) 0.0193(12) Uani 1 1 d . . .
C17 C 0.2685(4) 0.9224(4) 0.5388(2) 0.0271(14) Uani 1 1 d . . .
H17A H 0.2851 0.9344 0.5023 0.032 Uiso 1 1 calc R . .
H17B H 0.2061 0.9408 0.5364 0.032 Uiso 1 1 calc R . .
C18 C 0.2538(5) 0.8177(5) 0.5468(3) 0.0351(16) Uani 1 1 d . . .
H18A H 0.2288 0.8041 0.5803 0.053 Uiso 1 1 calc R . .
H18B H 0.3167 0.8003 0.5527 0.053 Uiso 1 1 calc R . .
H18C H 0.2063 0.7814 0.5126 0.053 Uiso 1 1 calc R . .
C19 C 0.4474(4) 1.0029(4) 0.5791(2) 0.0230(13) Uani 1 1 d . . .
H19A H 0.4593 0.9456 0.5628 0.028 Uiso 1 1 calc R . .
H19B H 0.4955 1.0215 0.6172 0.028 Uiso 1 1 calc R . .
C20 C 0.4632(5) 1.0813(5) 0.5405(3) 0.0303(15) Uani 1 1 d . . .
H20A H 0.4488 1.1374 0.5557 0.045 Uiso 1 1 calc R . .
H20B H 0.4194 1.0611 0.5018 0.045 Uiso 1 1 calc R . .
H20C H 0.5317 1.0961 0.5390 0.045 Uiso 1 1 calc R . .
C21 C 0.0435(4) 0.7873(4) 0.9038(2) 0.0224(13) Uani 1 1 d . . .
H21A H 0.0421 0.7657 0.8646 0.027 Uiso 1 1 calc R . .
H21B H 0.0994 0.7698 0.9310 0.027 Uiso 1 1 calc R . .
C22 C -0.0610(5) 0.7274(5) 0.9684(3) 0.0342(16) Uani 1 1 d . . .
H22 H -0.0112 0.7430 1.0038 0.041 Uiso 1 1 calc R . .
C23 C -0.1584(5) 0.6892(5) 0.9615(3) 0.0345(16) Uani 1 1 d . . .
H23 H -0.1903 0.6728 0.9906 0.041 Uiso 1 1 calc R . .
C24 C -0.2012(4) 0.6792(4) 0.9022(2) 0.0234(13) Uani 1 1 d . . .
C25 C -0.3034(4) 0.6398(4) 0.8696(2) 0.0199(12) Uani 1 1 d . . .
C26 C -0.3801(5) 0.6193(5) 0.8956(3) 0.0300(15) Uani 1 1 d . . .
H26 H -0.3670 0.6279 0.9361 0.036 Uiso 1 1 calc R . .
C27 C -0.4748(5) 0.5862(5) 0.8614(3) 0.0338(16) Uani 1 1 d . . .
H27 H -0.5283 0.5742 0.8779 0.041 Uiso 1 1 calc R . .
C28 C -0.4920(5) 0.5704(5) 0.8028(3) 0.0300(15) Uani 1 1 d . . .
H28 H -0.5571 0.5494 0.7786 0.036 Uiso 1 1 calc R . .
C29 C -0.4116(4) 0.5861(4) 0.7800(2) 0.0214(12) Uani 1 1 d . . .
C30 C -0.4134(4) 0.5719(4) 0.7184(2) 0.0257(14) Uani 1 1 d . . .
C31 C -0.4783(5) 0.5127(7) 0.6199(3) 0.058(3) Uani 1 1 d . . .
H31A H -0.5452 0.4918 0.5935 0.069 Uiso 1 1 calc R . .
H31B H -0.4490 0.5771 0.6117 0.069 Uiso 1 1 calc R . .
C32 C -0.4192(7) 0.4501(8) 0.6100(4) 0.080(3) Uani 1 1 d . . .
H32A H -0.4503 0.3856 0.6157 0.121 Uiso 1 1 calc R . .
H32B H -0.3534 0.4696 0.6369 0.121 Uiso 1 1 calc R . .
H32C H -0.4139 0.4527 0.5707 0.121 Uiso 1 1 calc R . .
C33 C -0.5669(4) 0.4418(5) 0.6893(3) 0.0349(16) Uani 1 1 d . . .
H33A H -0.5525 0.4320 0.7306 0.042 Uiso 1 1 calc R . .
H33B H -0.5719 0.3816 0.6681 0.042 Uiso 1 1 calc R . .
C34 C -0.6644(5) 0.4689(6) 0.6703(3) 0.0446(19) Uani 1 1 d . . .
H34A H -0.6770 0.4827 0.6301 0.067 Uiso 1 1 calc R . .
H34B H -0.6622 0.5248 0.6941 0.067 Uiso 1 1 calc R . .
H34C H -0.7172 0.4167 0.6745 0.067 Uiso 1 1 calc R . .
C35 C 0.0548(4) 0.5736(4) 0.6312(2) 0.0230(13) Uani 1 1 d . . .
C36 C -0.0346(5) 0.5096(4) 0.6287(2) 0.0241(13) Uani 1 1 d . . .
C37 C -0.0564(5) 0.4244(4) 0.5974(2) 0.0259(14) Uani 1 1 d . . .
H37 H -0.1166 0.3804 0.5954 0.031 Uiso 1 1 calc R . .
C38 C 0.0064(5) 0.4005(4) 0.5686(2) 0.0269(14) Uani 1 1 d . . .
H38 H -0.0112 0.3411 0.5471 0.032 Uiso 1 1 calc R . .
C39 C 0.0941(5) 0.4623(5) 0.5711(3) 0.0311(15) Uani 1 1 d . . .
H39 H 0.1379 0.4458 0.5519 0.037 Uiso 1 1 calc R . .
C40 C 0.1180(4) 0.5489(4) 0.6020(3) 0.0254(13) Uani 1 1 d . . .
H40 H 0.1783 0.5924 0.6034 0.031 Uiso 1 1 calc R . .
C41 C 0.0848(5) 0.6705(4) 0.6629(3) 0.0293(14) Uani 1 1 d . . .
H41A H 0.0550 0.6690 0.6952 0.035 Uiso 1 1 calc R . .
H41B H 0.1572 0.6892 0.6787 0.035 Uiso 1 1 calc R . .
C42 C -0.0040(4) 0.7256(4) 0.5696(2) 0.0221(13) Uani 1 1 d . . .
H42 H -0.0245 0.6675 0.5465 0.026 Uiso 1 1 calc R . .
C43 C -0.0266(4) 0.8077(4) 0.5530(2) 0.0212(12) Uani 1 1 d . . .
H43 H -0.0646 0.8191 0.5167 0.025 Uiso 1 1 calc R . .
C44 C 0.0188(4) 0.8718(4) 0.6016(2) 0.0193(12) Uani 1 1 d . . .
C45 C 0.0172(4) 0.9698(4) 0.6100(2) 0.0181(12) Uani 1 1 d . . .
C46 C -0.0379(4) 1.0156(4) 0.5687(2) 0.0259(14) Uani 1 1 d . . .
H46 H -0.0779 0.9827 0.5332 0.031 Uiso 1 1 calc R . .
C47 C -0.0334(5) 1.1092(5) 0.5802(3) 0.0294(14) Uani 1 1 d . . .
H47 H -0.0690 1.1420 0.5522 0.035 Uiso 1 1 calc R . .
C48 C 0.0232(5) 1.1555(4) 0.6328(3) 0.0286(14) Uani 1 1 d . . .
H48 H 0.0272 1.2202 0.6414 0.034 Uiso 1 1 calc R . .
C49 C 0.0739(4) 1.1049(4) 0.6725(2) 0.0190(12) Uani 1 1 d . . .
C50 C 0.1451(4) 1.1425(4) 0.7300(2) 0.0200(12) Uani 1 1 d . . .
C51 C 0.2268(5) 1.2538(4) 0.8112(2) 0.0295(14) Uani 1 1 d . . .
H51A H 0.2413 1.2000 0.8330 0.035 Uiso 1 1 calc R . .
H51B H 0.2088 1.2970 0.8363 0.035 Uiso 1 1 calc R . .
C52 C 0.3189(5) 1.3058(5) 0.7950(3) 0.0378(17) Uani 1 1 d . . .
H52A H 0.3086 1.3650 0.7794 0.057 Uiso 1 1 calc R . .
H52B H 0.3316 1.2663 0.7660 0.057 Uiso 1 1 calc R . .
H52C H 0.3755 1.3193 0.8291 0.057 Uiso 1 1 calc R . .
C53 C 0.0583(5) 1.2617(5) 0.7524(3) 0.0358(16) Uani 1 1 d . . .
H53A H 0.0381 1.2597 0.7883 0.043 Uiso 1 1 calc R . .
H53B H 0.0023 1.2239 0.7217 0.043 Uiso 1 1 calc R . .
C54 C 0.0803(6) 1.3620(5) 0.7374(4) 0.049(2) Uani 1 1 d . . .
H54A H 0.1013 1.3647 0.7022 0.074 Uiso 1 1 calc R . .
H54B H 0.1330 1.4006 0.7688 0.074 Uiso 1 1 calc R . .
H54C H 0.0211 1.3860 0.7316 0.074 Uiso 1 1 calc R . .
C55 C -0.1051(5) 0.5289(5) 0.6609(3) 0.0321(15) Uani 1 1 d . . .
H55A H -0.1510 0.4688 0.6633 0.038 Uiso 1 1 calc R . .
H55B H -0.0675 0.5552 0.7004 0.038 Uiso 1 1 calc R . .
C56 C -0.2081(5) 0.5923(5) 0.5775(3) 0.0297(14) Uani 1 1 d . . .
H56 H -0.2123 0.5453 0.5487 0.036 Uiso 1 1 calc R . .
C57 C -0.2475(4) 0.6686(4) 0.5689(2) 0.0258(14) Uani 1 1 d . . .
H57 H -0.2838 0.6859 0.5338 0.031 Uiso 1 1 calc R . .
C58 C -0.2227(4) 0.7155(4) 0.6232(2) 0.0218(13) Uani 1 1 d . . .
C59 C -0.2455(4) 0.8020(4) 0.6407(2) 0.0225(13) Uani 1 1 d . . .
C60 C -0.2634(5) 0.8698(5) 0.6018(3) 0.0315(15) Uani 1 1 d . . .
H60 H -0.2651 0.8592 0.5627 0.038 Uiso 1 1 calc R . .
C61 C -0.2784(6) 0.9518(5) 0.6222(3) 0.0454(19) Uani 1 1 d . . .
H61 H -0.2870 1.0005 0.5976 0.054 Uiso 1 1 calc R . .
C62 C -0.2809(6) 0.9638(5) 0.6784(3) 0.047(2) Uani 1 1 d . . .
H62 H -0.2943 1.0192 0.6921 0.056 Uiso 1 1 calc R . .
C63 C -0.2635(5) 0.8928(4) 0.7146(3) 0.0273(14) Uani 1 1 d . . .
C64 C -0.2641(5) 0.8902(4) 0.7769(3) 0.0271(14) Uani 1 1 d . . .
C65 C -0.2801(5) 0.9386(5) 0.8683(3) 0.0368(16) Uani 1 1 d . . .
H65A H -0.2576 0.9998 0.8918 0.044 Uiso 1 1 calc R . .
H65B H -0.2323 0.9004 0.8831 0.044 Uiso 1 1 calc R . .
C66 C -0.3811(6) 0.8878(6) 0.8734(4) 0.054(2) Uani 1 1 d . . .
H66A H -0.4037 0.8276 0.8498 0.082 Uiso 1 1 calc R . .
H66B H -0.4278 0.9268 0.8602 0.082 Uiso 1 1 calc R . .
H66C H -0.3766 0.8764 0.9135 0.082 Uiso 1 1 calc R . .
C67 C -0.3127(6) 1.0417(5) 0.7892(3) 0.046(2) Uani 1 1 d . . .
H67A H -0.3545 1.0580 0.8123 0.055 Uiso 1 1 calc R . .
H67B H -0.3519 1.0309 0.7486 0.055 Uiso 1 1 calc R . .
C68 C -0.2236(7) 1.1227(5) 0.7960(3) 0.052(2) Uani 1 1 d . . .
H68A H -0.1815 1.1061 0.7738 0.077 Uiso 1 1 calc R . .
H68B H -0.1866 1.1357 0.8365 0.077 Uiso 1 1 calc R . .
H68C H -0.2449 1.1789 0.7821 0.077 Uiso 1 1 calc R . .
C200 C 0.0037(4) 0.8728(5) 0.7675(2) 0.0265(14) Uani 1 1 d . . .
C201 C -0.0303(7) 0.9652(7) 0.7719(4) 0.069(3) Uani 1 1 d . . .
H20D H -0.0636 0.9791 0.7336 0.103 Uiso 1 1 calc R . .
H20E H 0.0271 1.0172 0.7891 0.103 Uiso 1 1 calc R . .
H20F H -0.0757 0.9577 0.7959 0.103 Uiso 1 1 calc R . .
Cl1 Cl 0.25624(11) 0.81601(12) 0.04484(6) 0.0304(3) Uani 1 1 d . . .
O10 O 0.3163(4) 0.8963(5) 0.0277(2) 0.0660(18) Uani 1 1 d . . .
O11 O 0.1663(3) 0.8377(4) 0.04701(19) 0.0403(12) Uani 1 1 d . . .
O12 O 0.3087(4) 0.7968(4) 0.10038(18) 0.0458(13) Uani 1 1 d . . .
O13 O 0.2357(4) 0.7375(4) 0.0035(2) 0.0538(15) Uani 1 1 d . . .
Cl2 Cl 0.52635(13) 0.20662(13) 0.31475(7) 0.0382(4) Uani 1 1 d . . .
O14 O 0.4664(5) 0.2410(4) 0.2681(2) 0.0649(17) Uani 1 1 d . . .
O15 O 0.6283(4) 0.2566(6) 0.3251(3) 0.085(2) Uani 1 1 d . . .
O16 O 0.4944(5) 0.2144(6) 0.3641(3) 0.083(2) Uani 1 1 d . . .
O17 O 0.5221(6) 0.1114(5) 0.3011(3) 0.087(2) Uani 1 1 d . . .
Cl3 Cl 0.7030(4) 0.5741(5) 1.0662(3) 0.0526(17) Uani 0.50 1 d PDU A 1
O18 O 0.8055(8) 0.6253(10) 1.0862(5) 0.069(4) Uani 0.50 1 d PD A 1
Cl3' Cl 0.6632(4) 0.5533(5) 1.0561(3) 0.0515(16) Uani 0.50 1 d PDU A 2
O18' O 0.5626(7) 0.5124(9) 1.0271(5) 0.062(3) Uani 0.50 1 d PD A 2
O19 O 0.6633(6) 0.6491(5) 1.0505(3) 0.091(2) Uani 1 1 d D . .
O20 O 0.7102(6) 0.5148(5) 1.0228(3) 0.090(2) Uani 1 1 d D . .
O21 O 0.6823(5) 0.5294(4) 1.1137(2) 0.0666(18) Uani 1 1 d D . .
Cl4 Cl 0.74275(10) 0.77822(10) 0.42055(6) 0.0242(3) Uani 1 1 d . . .
O22 O 0.7291(3) 0.7982(3) 0.36156(18) 0.0384(11) Uani 1 1 d . . .
O23 O 0.8089(3) 0.7174(3) 0.43485(18) 0.0336(11) Uani 1 1 d . . .
O24 O 0.6485(3) 0.7334(3) 0.42892(19) 0.0375(11) Uani 1 1 d . . .
O25 O 0.7827(3) 0.8646(3) 0.4577(2) 0.0411(12) Uani 1 1 d . . .
Cl5 Cl -0.25491(11) 0.22281(11) 0.63831(6) 0.0287(3) Uani 1 1 d D . .
O29 O -0.3318(3) 0.1612(3) 0.6552(2) 0.0376(11) Uani 1 1 d . B .
O26 O -0.1886(8) 0.1751(8) 0.6231(5) 0.063(2) Uani 0.50 1 d PDU B 1
O27 O -0.1921(8) 0.2866(8) 0.6874(4) 0.061(2) Uani 0.50 1 d PDU B 1
O28 O -0.2859(8) 0.2806(8) 0.5941(5) 0.059(2) Uani 0.50 1 d PDU B 1
O26' O -0.2639(8) 0.1922(8) 0.5802(4) 0.049(2) Uani 0.50 1 d PDU B 2
O27' O -0.1633(7) 0.2203(9) 0.6733(5) 0.061(2) Uani 0.50 1 d PDU B 2
O28' O -0.2798(8) 0.3129(6) 0.6363(5) 0.050(2) Uani 0.50 1 d PDU B 2
O1W O -0.2609(5) 0.4094(4) 0.7457(3) 0.076(2) Uani 1 1 d . . .
H2W H -0.2396 0.3720 0.7278 0.091 Uiso 1 1 d R . .
H1W H -0.2974 0.3934 0.7678 0.091 Uiso 1 1 d R . .
N1S N 1.3761(5) 0.6129(5) 1.1790(3) 0.0566(18) Uani 1 1 d . . .
C1S C 1.3968(6) 0.6208(6) 1.1361(4) 0.049(2) Uani 1 1 d . . .
C2S C 1.4226(6) 0.6352(6) 1.0822(3) 0.052(2) Uani 1 1 d . . .
H2S1 H 1.3637 0.6126 1.0501 0.078 Uiso 1 1 calc R . .
H2S2 H 1.4717 0.6003 1.0800 0.078 Uiso 1 1 calc R . .
H2S3 H 1.4497 0.7025 1.0805 0.078 Uiso 1 1 calc R . .
N2S N 0.3053(5) 0.5798(5) 0.5272(3) 0.0534(18) Uani 1 1 d . . .
C3S C 0.3692(7) 0.6325(6) 0.5205(3) 0.052(2) Uani 1 1 d . . .
C4S C 0.4527(7) 0.7010(6) 0.5104(4) 0.071(3) Uani 1 1 d . . .
H4S1 H 0.4300 0.7316 0.4756 0.107 Uiso 1 1 calc R . .
H4S2 H 0.5025 0.6686 0.5057 0.107 Uiso 1 1 calc R . .
H4S3 H 0.4813 0.7486 0.5432 0.107 Uiso 1 1 calc R . .
N3S N 0.6439(6) 0.2327(5) 1.1538(3) 0.061(2) Uani 1 1 d . . .
C5S C 0.6093(6) 0.2506(6) 1.1075(4) 0.055(2) Uani 1 1 d . . .
C6S C 0.5707(8) 0.2740(8) 1.0491(4) 0.073(3) Uani 1 1 d . . .
H6S1 H 0.5893 0.3424 1.0476 0.110 Uiso 1 1 calc R . .
H6S2 H 0.4989 0.2520 1.0374 0.110 Uiso 1 1 calc R . .
H6S3 H 0.5980 0.2433 1.0230 0.110 Uiso 1 1 calc R . .
O1S O 0.9883(5) 0.4552(5) 1.1335(3) 0.0727(19) Uani 1 1 d . . .
C11S C 0.8760(7) 0.3884(7) 1.1904(3) 0.065(3) Uani 1 1 d . . .
H11A H 0.9050 0.3338 1.1957 0.097 Uiso 1 1 calc R . .
H11B H 0.8063 0.3688 1.1892 0.097 Uiso 1 1 calc R . .
H11C H 0.9105 0.4366 1.2223 0.097 Uiso 1 1 calc R . .
C12S C 0.8856(7) 0.4287(8) 1.1340(4) 0.076(3) Uani 1 1 d . . .
H12A H 0.8477 0.3812 1.1016 0.091 Uiso 1 1 calc R . .
H12B H 0.8577 0.4847 1.1291 0.091 Uiso 1 1 calc R . .
C13S C 0.9998(10) 0.4990(10) 1.0826(5) 0.103(4) Uani 1 1 d . . .
H13A H 0.9565 0.5432 1.0733 0.123 Uiso 1 1 calc R . .
H13B H 0.9809 0.4505 1.0499 0.123 Uiso 1 1 calc R . .
C14S C 1.1075(12) 0.5525(13) 1.0928(6) 0.158(8) Uani 1 1 d . . .
H14A H 1.1183 0.6144 1.1129 0.238 Uiso 1 1 calc R . .
H14B H 1.1224 0.5605 1.0558 0.238 Uiso 1 1 calc R . .
H14C H 1.1504 0.5167 1.1160 0.238 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
O200 Yb1 O1 147.49(14) . . ?
O200 Yb1 O3 95.23(14) . . ?
O1 Yb1 O3 100.78(14) . . ?
O200 Yb1 O202 92.90(15) . . ?
O1 Yb1 O202 89.23(14) . . ?
O3 Yb1 O202 146.37(14) . . ?
O200 Yb1 N1 145.79(14) . . ?
O1 Yb1 N1 66.57(14) . . ?
O3 Yb1 N1 73.27(15) . . ?
O202 Yb1 N1 81.79(15) . . ?
O200 Yb1 N9 86.43(14) . . ?
O1 Yb1 N9 75.16(14) . . ?
O3 Yb1 N9 65.20(14) . . ?
O202 Yb1 N9 148.04(14) . . ?
N1 Yb1 N9 115.44(15) . . ?
O200 Yb1 N2 81.11(14) . . ?
O1 Yb1 N2 130.57(14) . . ?
O3 Yb1 N2 73.21(14) . . ?
O202 Yb1 N2 75.93(15) . . ?
N1 Yb1 N2 64.78(14) . . ?
N9 Yb1 N2 135.11(15) . . ?
O200 Yb1 N10 76.65(14) . . ?
O1 Yb1 N10 71.31(14) . . ?
O3 Yb1 N10 129.58(14) . . ?
O202 Yb1 N10 84.04(15) . . ?
N1 Yb1 N10 135.53(14) . . ?
N9 Yb1 N10 64.68(15) . . ?
N2 Yb1 N10 149.14(15) . . ?
O4 Yb2 O201 89.79(15) . . ?
O4 Yb2 O2 102.30(15) . . ?
O201 Yb2 O2 147.57(13) . . ?
O4 Yb2 O203 147.25(14) . . ?
O201 Yb2 O203 93.07(15) . . ?
O2 Yb2 O203 92.53(15) . . ?
O4 Yb2 N14 65.43(15) . . ?
O201 Yb2 N14 81.02(15) . . ?
O2 Yb2 N14 77.09(15) . . ?
O203 Yb2 N14 147.16(15) . . ?
O4 Yb2 N6 75.44(15) . . ?
O201 Yb2 N6 146.94(14) . . ?
O2 Yb2 N6 65.43(14) . . ?
O203 Yb2 N6 84.79(15) . . ?
N14 Yb2 N6 117.23(16) . . ?
O4 Yb2 N5 71.91(15) . . ?
O201 Yb2 N5 82.55(14) . . ?
O2 Yb2 N5 129.75(14) . . ?
O203 Yb2 N5 76.14(15) . . ?
N14 Yb2 N5 134.04(16) . . ?
N6 Yb2 N5 64.87(15) . . ?
O4 Yb2 N13 130.98(15) . . ?
O201 Yb2 N13 78.38(14) . . ?
O2 Yb2 N13 70.93(14) . . ?
O203 Yb2 N13 81.39(14) . . ?
N14 Yb2 N13 65.77(16) . . ?
N6 Yb2 N13 133.36(15) . . ?
N5 Yb2 N13 149.55(15) . . ?
O4 Yb2 H2C 131.1 . . ?
O201 Yb2 H2C 85.7 . . ?
O2 Yb2 H2C 107.2 . . ?
O203 Yb2 H2C 17.7 . . ?
N14 Yb2 H2C 158.9 . . ?
N6 Yb2 H2C 82.4 . . ?
N5 Yb2 H2C 59.2 . . ?
N13 Yb2 H2C 95.6 . . ?
O4 Yb2 H2D 148.1 . . ?
O201 Yb2 H2D 107.9 . . ?
O2 Yb2 H2D 77.0 . . ?
O203 Yb2 H2D 15.9 . . ?
N14 Yb2 H2D 141.8 . . ?
N6 Yb2 H2D 75.5 . . ?
N5 Yb2 H2D 84.1 . . ?
N13 Yb2 H2D 79.5 . . ?
H2C Yb2 H2D 31.0 . . ?
C16 O1 Yb1 124.8(3) . . ?
C30 O2 Yb2 127.3(4) . . ?
C50 O3 Yb1 125.9(4) . . ?
C64 O4 Yb2 129.1(4) . . ?
C200 O200 Yb1 146.1(4) . . ?
C200 O201 Yb2 149.5(4) . . ?
Yb1 O202 H2A 121.6 . . ?
Yb1 O202 H2B 116.8 . . ?
H2A O202 H2B 117.0 . . ?
Yb2 O203 H2C 108.2 . . ?
Yb2 O203 H2D 117.3 . . ?
H2C O203 H2D 116.9 . . ?
C11 N1 C15 119.6(5) . . ?
C11 N1 Yb1 120.4(3) . . ?
C15 N1 Yb1 116.7(4) . . ?
C10 N2 N3 104.6(4) . . ?
C10 N2 Yb1 116.4(3) . . ?
N3 N2 Yb1 138.9(3) . . ?
C8 N3 N2 111.5(5) . . ?
C8 N3 C7 126.7(5) . . ?
N2 N3 C7 121.7(4) . . ?
C22 N4 N5 111.7(5) . . ?
C22 N4 C21 125.5(5) . . ?
N5 N4 C21 122.4(4) . . ?
C24 N5 N4 104.5(4) . . ?
C24 N5 Yb2 116.8(4) . . ?
N4 N5 Yb2 138.7(3) . . ?
C29 N6 C25 119.2(5) . . ?
C29 N6 Yb2 117.8(3) . . ?
C25 N6 Yb2 120.7(4) . . ?
C16 N7 C17 117.7(5) . . ?
C16 N7 C19 124.9(5) . . ?
C17 N7 C19 116.8(4) . . ?
C30 N8 C31 117.9(5) . . ?
C30 N8 C33 127.2(5) . . ?
C31 N8 C33 114.5(5) . . ?
C49 N9 C45 118.9(5) . . ?
C49 N9 Yb1 119.0(3) . . ?
C45 N9 Yb1 120.1(4) . . ?
C44 N10 N11 104.6(4) . . ?
C44 N10 Yb1 114.3(4) . . ?
N11 N10 Yb1 136.9(3) . . ?
C42 N11 N10 111.4(5) . . ?
C42 N11 C41 128.5(5) . . ?
N10 N11 C41 119.6(4) . . ?
C56 N12 N13 111.2(5) . . ?
C56 N12 C55 126.4(5) . . ?
N13 N12 C55 122.4(5) . . ?
C58 N13 N12 104.5(4) . . ?
C58 N13 Yb2 111.6(4) . . ?
N12 N13 Yb2 135.2(3) . . ?
C59 N14 C63 120.0(5) . . ?
C59 N14 Yb2 120.9(4) . . ?
C63 N14 Yb2 119.0(4) . . ?
C50 N15 C53 126.1(5) . . ?
C50 N15 C51 116.1(5) . . ?
C53 N15 C51 116.8(5) . . ?
C64 N16 C67 128.0(5) . . ?
C64 N16 C65 117.7(5) . . ?
C67 N16 C65 114.3(5) . . ?
C6 C1 C2 120.0(6) . . ?
C6 C1 C7 122.3(5) . . ?
C2 C1 C7 117.7(5) . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 C21 122.5(6) . . ?
C1 C2 C21 118.5(5) . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N3 C7 C1 113.4(5) . . ?
N3 C7 H7A 108.9 . . ?
C1 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C9 107.6(5) . . ?
N3 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
C8 C9 C10 105.2(5) . . ?
C8 C9 H9 127.4 . . ?
C10 C9 H9 127.4 . . ?
N2 C10 C9 111.1(5) . . ?
N2 C10 C11 118.1(5) . . ?
C9 C10 C11 130.7(5) . . ?
N1 C11 C12 121.8(5) . . ?
N1 C11 C10 115.7(5) . . ?
C12 C11 C10 122.5(5) . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.1(5) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N1 C15 C14 121.9(5) . . ?
N1 C15 C16 111.1(5) . . ?
C14 C15 C16 126.7(5) . . ?
O1 C16 N7 119.6(5) . . ?
O1 C16 C15 115.8(5) . . ?
N7 C16 C15 124.5(5) . . ?
N7 C17 C18 112.5(5) . . ?
N7 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N7 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C20 112.1(5) . . ?
N7 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N7 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C2 112.8(5) . . ?
N4 C21 H21A 109.0 . . ?
C2 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
C2 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 C23 107.5(5) . . ?
N4 C22 H22 126.3 . . ?
C23 C22 H22 126.3 . . ?
C22 C23 C24 105.1(5) . . ?
C22 C23 H23 127.4 . . ?
C24 C23 H23 127.4 . . ?
N5 C24 C23 111.2(5) . . ?
N5 C24 C25 119.1(5) . . ?
C23 C24 C25 129.6(5) . . ?
N6 C25 C26 121.6(5) . . ?
N6 C25 C24 116.0(5) . . ?
C26 C25 C24 122.4(5) . . ?
C27 C26 C25 118.6(6) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 118.7(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
N6 C29 C28 121.8(5) . . ?
N6 C29 C30 110.7(5) . . ?
C28 C29 C30 127.4(5) . . ?
O2 C30 N8 119.8(5) . . ?
O2 C30 C29 115.8(5) . . ?
N8 C30 C29 124.4(5) . . ?
C32 C31 N8 111.6(8) . . ?
C32 C31 H31A 109.3 . . ?
N8 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
N8 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C34 112.2(6) . . ?
N8 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 119.4(5) . . ?
C40 C35 C41 118.1(5) . . ?
C36 C35 C41 122.5(5) . . ?
C37 C36 C35 118.1(5) . . ?
C37 C36 C55 119.0(6) . . ?
C35 C36 C55 122.9(5) . . ?
C36 C37 C38 122.2(6) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.1(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C35 121.0(6) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
N11 C41 C35 110.6(5) . . ?
N11 C41 H41A 109.5 . . ?
C35 C41 H41A 109.5 . . ?
N11 C41 H41B 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N11 C42 C43 108.6(5) . . ?
N11 C42 H42 125.7 . . ?
C43 C42 H42 125.7 . . ?
C42 C43 C44 104.4(5) . . ?
C42 C43 H43 127.8 . . ?
C44 C43 H43 127.8 . . ?
N10 C44 C43 111.0(5) . . ?
N10 C44 C45 119.7(5) . . ?
C43 C44 C45 129.3(5) . . ?
N9 C45 C46 121.5(5) . . ?
N9 C45 C44 115.3(5) . . ?
C46 C45 C44 123.2(5) . . ?
C47 C46 C45 118.9(5) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 119.9(6) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 118.2(6) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
N9 C49 C48 122.6(5) . . ?
N9 C49 C50 110.0(5) . . ?
C48 C49 C50 127.1(5) . . ?
O3 C50 N15 120.5(5) . . ?
O3 C50 C49 116.1(5) . . ?
N15 C50 C49 123.3(5) . . ?
N15 C51 C52 111.4(5) . . ?
N15 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N15 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N15 C53 C54 112.9(6) . . ?
N15 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
N15 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N12 C55 C36 112.8(5) . . ?
N12 C55 H55A 109.0 . . ?
C36 C55 H55A 109.0 . . ?
N12 C55 H55B 109.0 . . ?
C36 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
N12 C56 C57 108.4(5) . . ?
N12 C56 H56 125.8 . . ?
C57 C56 H56 125.8 . . ?
C56 C57 C58 104.4(5) . . ?
C56 C57 H57 127.8 . . ?
C58 C57 H57 127.8 . . ?
N13 C58 C57 111.4(5) . . ?
N13 C58 C59 119.3(5) . . ?
C57 C58 C59 129.3(5) . . ?
N14 C59 C60 122.3(6) . . ?
N14 C59 C58 116.8(5) . . ?
C60 C59 C58 120.9(5) . . ?
C61 C60 C59 117.6(6) . . ?
C61 C60 H60 121.2 . . ?
C59 C60 H60 121.2 . . ?
C60 C61 C62 120.4(6) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C63 118.8(6) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
N14 C63 C62 120.8(6) . . ?
N14 C63 C64 111.2(5) . . ?
C62 C63 C64 127.9(6) . . ?
O4 C64 N16 118.9(5) . . ?
O4 C64 C63 114.8(5) . . ?
N16 C64 C63 126.3(6) . . ?
N16 C65 C66 110.9(6) . . ?
N16 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
N16 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C67 C68 111.2(6) . . ?
N16 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
N16 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O200 C200 O201 124.3(6) . . ?
O200 C200 C201 113.4(6) . . ?
O201 C200 C201 121.3(6) . . ?
C200 C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C200 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
O11 Cl1 O13 109.5(3) . . ?
O11 Cl1 O12 110.3(3) . . ?
O13 Cl1 O12 111.2(3) . . ?
O11 Cl1 O10 108.7(4) . . ?
O13 Cl1 O10 109.0(4) . . ?
O12 Cl1 O10 108.1(3) . . ?
O16 Cl2 O17 109.3(4) . . ?
O16 Cl2 O14 110.5(4) . . ?
O17 Cl2 O14 109.6(4) . . ?
O16 Cl2 O15 110.8(4) . . ?
O17 Cl2 O15 106.2(5) . . ?
O14 Cl2 O15 110.5(4) . . ?
O19 Cl3 O21 117.3(6) . . ?
O19 Cl3 O20 117.6(6) . . ?
O21 Cl3 O20 115.2(6) . . ?
O19 Cl3 O18 98.0(8) . . ?
O21 Cl3 O18 105.1(7) . . ?
O20 Cl3 O18 98.7(7) . . ?
O20 Cl3' O18' 101.6(7) . . ?
O20 Cl3' O19 116.0(6) . . ?
O18' Cl3' O19 98.9(8) . . ?
O20 Cl3' O21 115.4(6) . . ?
O18' Cl3' O21 108.8(7) . . ?
O19 Cl3' O21 113.6(6) . . ?
Cl3 O19 Cl3' 23.7(4) . . ?
Cl3' O20 Cl3 24.0(4) . . ?
Cl3 O21 Cl3' 23.4(4) . . ?
O23 Cl4 O22 109.9(3) . . ?
O23 Cl4 O25 109.3(3) . . ?
O22 Cl4 O25 110.2(3) . . ?
O23 Cl4 O24 110.0(3) . . ?
O22 Cl4 O24 109.0(3) . . ?
O25 Cl4 O24 108.4(3) . . ?
O27' Cl5 O29 111.3(5) . . ?
O27' Cl5 O26 54.8(7) . . ?
O29 Cl5 O26 113.0(5) . . ?
O27' Cl5 O28 132.8(7) . . ?
O29 Cl5 O28 115.5(5) . . ?
O26 Cl5 O28 109.1(7) . . ?
O27' Cl5 O26' 110.3(7) . . ?
O29 Cl5 O26' 107.0(5) . . ?
O26 Cl5 O26' 57.3(6) . . ?
O28 Cl5 O26' 61.2(7) . . ?
O27' Cl5 O28' 116.7(7) . . ?
O29 Cl5 O28' 105.1(5) . . ?
O26 Cl5 O28' 141.4(7) . . ?
O28 Cl5 O28' 44.7(6) . . ?
O26' Cl5 O28' 105.9(6) . . ?
O27' Cl5 O27 50.6(7) . . ?
O29 Cl5 O27 109.2(5) . . ?
O26 Cl5 O27 102.8(7) . . ?
O28 Cl5 O27 106.3(7) . . ?
O26' Cl5 O27 143.5(6) . . ?
O28' Cl5 O27 69.4(7) . . ?
H2W O1W H1W 125.4 . . ?
N1S C1S C2S 177.4(9) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 178.8(9) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 177.2(9) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C13S O1S C12S 111.9(8) . . ?
C12S C11S H11A 109.5 . . ?
C12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
O1S C12S C11S 110.8(7) . . ?
O1S C12S H12A 109.5 . . ?
C11S C12S H12A 109.5 . . ?
O1S C12S H12B 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 108.1 . . ?
O1S C13S C14S 109.0(10) . . ?
O1S C13S H13A 109.9 . . ?
C14S C13S H13A 109.9 . . ?
O1S C13S H13B 109.9 . . ?
C14S C13S H13B 109.9 . . ?
H13A C13S H13B 108.3 . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
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 O200 2.192(4) . ?
Yb1 O1 2.244(4) . ?
Yb1 O3 2.263(4) . ?
Yb1 O202 2.284(4) . ?
Yb1 N1 2.453(4) . ?
Yb1 N9 2.473(4) . ?
Yb1 N2 2.557(4) . ?
Yb1 N10 2.563(5) . ?
Yb2 O4 2.216(4) . ?
Yb2 O201 2.232(4) . ?
Yb2 O2 2.241(4) . ?
Yb2 O203 2.263(4) . ?
Yb2 N14 2.460(5) . ?
Yb2 N6 2.474(4) . ?
Yb2 N5 2.577(4) . ?
Yb2 N13 2.616(4) . ?
Yb2 H2C 2.6543 . ?
Yb2 H2D 2.7579 . ?
O1 C16 1.281(6) . ?
O2 C30 1.267(7) . ?
O3 C50 1.253(7) . ?
O4 C64 1.269(7) . ?
O200 C200 1.242(7) . ?
O201 C200 1.248(7) . ?
O202 H2A 0.8501 . ?
O202 H2B 0.8501 . ?
O203 H2C 0.8500 . ?
O203 H2D 0.8497 . ?
N1 C11 1.332(7) . ?
N1 C15 1.344(7) . ?
N2 C10 1.346(7) . ?
N2 N3 1.356(6) . ?
N3 C8 1.348(7) . ?
N3 C7 1.449(7) . ?
N4 C22 1.348(7) . ?
N4 N5 1.359(6) . ?
N4 C21 1.462(7) . ?
N5 C24 1.337(7) . ?
N6 C29 1.340(7) . ?
N6 C25 1.350(7) . ?
N7 C16 1.320(7) . ?
N7 C17 1.475(7) . ?
N7 C19 1.475(7) . ?
N8 C30 1.311(8) . ?
N8 C31 1.475(8) . ?
N8 C33 1.484(7) . ?
N9 C49 1.340(7) . ?
N9 C45 1.349(7) . ?
N10 C44 1.347(7) . ?
N10 N11 1.352(6) . ?
N11 C42 1.341(7) . ?
N11 C41 1.481(7) . ?
N12 C56 1.345(8) . ?
N12 N13 1.351(7) . ?
N12 C55 1.473(8) . ?
N13 C58 1.349(7) . ?
N14 C59 1.335(7) . ?
N14 C63 1.337(8) . ?
N15 C50 1.330(7) . ?
N15 C53 1.475(8) . ?
N15 C51 1.481(8) . ?
N16 C64 1.320(8) . ?
N16 C67 1.473(8) . ?
N16 C65 1.483(8) . ?
C1 C6 1.377(9) . ?
C1 C2 1.407(8) . ?
C1 C7 1.516(9) . ?
C2 C3 1.391(9) . ?
C2 C21 1.500(8) . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.365(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.461(7) . ?
C11 C12 1.403(8) . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.486(8) . ?
C17 C18 1.523(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.514(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.362(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.461(8) . ?
C25 C26 1.400(8) . ?
C26 C27 1.377(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.499(8) . ?
C31 C32 1.447(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.401(8) . ?
C35 C36 1.404(8) . ?
C35 C41 1.512(8) . ?
C36 C37 1.373(8) . ?
C36 C55 1.511(8) . ?
C37 C38 1.384(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.359(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.451(8) . ?
C45 C46 1.396(8) . ?
C46 C47 1.376(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.506(8) . ?
C51 C52 1.535(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.504(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.363(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.461(9) . ?
C59 C60 1.405(8) . ?
C60 C61 1.373(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.382(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.401(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.517(8) . ?
C65 C66 1.525(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.514(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C200 C201 1.553(11) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
Cl1 O11 1.426(5) . ?
Cl1 O13 1.432(5) . ?
Cl1 O12 1.433(4) . ?
Cl1 O10 1.436(6) . ?
Cl2 O16 1.406(6) . ?
Cl2 O17 1.409(6) . ?
Cl2 O14 1.415(5) . ?
Cl2 O15 1.448(6) . ?
Cl3 O19 1.371(9) . ?
Cl3 O21 1.406(8) . ?
Cl3 O20 1.389(9) . ?
Cl3 O18 1.452(12) . ?
Cl3' O20 1.371(9) . ?
Cl3' O18' 1.424(11) . ?
Cl3' O19 1.412(9) . ?
Cl3' O21 1.421(8) . ?
Cl4 O23 1.438(4) . ?
Cl4 O22 1.440(4) . ?
Cl4 O25 1.445(5) . ?
Cl4 O24 1.446(5) . ?
Cl5 O27' 1.386(9) . ?
Cl5 O29 1.425(4) . ?
Cl5 O26 1.427(10) . ?
Cl5 O28 1.425(9) . ?
Cl5 O26' 1.436(8) . ?
Cl5 O28' 1.443(9) . ?
Cl5 O27 1.454(9) . ?
O1W H2W 0.8503 . ?
O1W H1W 0.8502 . ?
N1S C1S 1.160(10) . ?
C1S C2S 1.460(11) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.114(10) . ?
C3S C4S 1.467(12) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.167(10) . ?
C5S C6S 1.461(12) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
O1S C13S 1.437(11) . ?
O1S C12S 1.458(11) . ?
C11S C12S 1.530(13) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.534(18) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
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
O202 H2A N3S 0.85 1.98 2.830(8) 175.8 2_667
O202 H2B O15 0.85 1.93 2.735(8) 157.8 2_666
O202 H2B Cl2 0.85 2.83 3.563(4) 145.3 2_666
O203 H2C O1S 0.85 1.95 2.692(7) 145.0 2_667
O203 H2C N5 0.85 2.58 2.995(6) 110.9 .
O203 H2D O1W 0.85 1.75 2.595(7) 179.5 .
O1W H2W O27 0.85 1.92 2.773(14) 179.6 .
O1W H2W O28' 0.85 2.24 2.898(12) 134.0 .
O1W H2W Cl5 0.85 2.98 3.766(6) 155.5 .
O1W H1W N1S 0.85 1.93 2.765(9) 167.2 2_667
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O200 Yb1 O1 C16 -171.0(4) . . . . ?
O3 Yb1 O1 C16 70.9(4) . . . . ?
O202 Yb1 O1 C16 -76.8(4) . . . . ?
N1 Yb1 O1 C16 4.6(4) . . . . ?
N9 Yb1 O1 C16 131.4(4) . . . . ?
N2 Yb1 O1 C16 -6.2(5) . . . . ?
N10 Yb1 O1 C16 -160.8(5) . . . . ?
O4 Yb2 O2 C30 -68.0(5) . . . . ?
O201 Yb2 O2 C30 -177.6(4) . . . . ?
O203 Yb2 O2 C30 82.6(5) . . . . ?
N14 Yb2 O2 C30 -128.8(5) . . . . ?
N6 Yb2 O2 C30 -0.5(5) . . . . ?
N5 Yb2 O2 C30 8.6(6) . . . . ?
N13 Yb2 O2 C30 162.6(5) . . . . ?
O200 Yb1 O3 C50 -72.2(4) . . . . ?
O1 Yb1 O3 C50 79.4(4) . . . . ?
O202 Yb1 O3 C50 -175.4(4) . . . . ?
N1 Yb1 O3 C50 140.7(4) . . . . ?
N9 Yb1 O3 C50 11.4(4) . . . . ?
N2 Yb1 O3 C50 -151.2(4) . . . . ?
N10 Yb1 O3 C50 4.8(5) . . . . ?
O201 Yb2 O4 C64 75.5(5) . . . . ?
O2 Yb2 O4 C64 -74.1(5) . . . . ?
O203 Yb2 O4 C64 170.9(4) . . . . ?
N14 Yb2 O4 C64 -4.7(5) . . . . ?
N6 Yb2 O4 C64 -134.4(5) . . . . ?
N5 Yb2 O4 C64 157.8(5) . . . . ?
N13 Yb2 O4 C64 1.2(6) . . . . ?
O1 Yb1 O200 C200 -47.5(8) . . . . ?
O3 Yb1 O200 C200 72.1(7) . . . . ?
O202 Yb1 O200 C200 -140.6(7) . . . . ?
N1 Yb1 O200 C200 139.8(7) . . . . ?
N9 Yb1 O200 C200 7.4(7) . . . . ?
N2 Yb1 O200 C200 144.1(7) . . . . ?
N10 Yb1 O200 C200 -57.4(7) . . . . ?
O4 Yb2 O201 C200 -45.5(8) . . . . ?
O2 Yb2 O201 C200 67.6(9) . . . . ?
O203 Yb2 O201 C200 167.2(8) . . . . ?
N14 Yb2 O201 C200 19.7(8) . . . . ?
N6 Yb2 O201 C200 -107.7(8) . . . . ?
N5 Yb2 O201 C200 -117.2(8) . . . . ?
N13 Yb2 O201 C200 86.6(8) . . . . ?
O200 Yb1 N1 C11 -14.5(6) . . . . ?
O1 Yb1 N1 C11 169.7(5) . . . . ?
O3 Yb1 N1 C11 59.7(4) . . . . ?
O202 Yb1 N1 C11 -97.5(4) . . . . ?
N9 Yb1 N1 C11 110.8(4) . . . . ?
N2 Yb1 N1 C11 -19.3(4) . . . . ?
N10 Yb1 N1 C11 -170.3(4) . . . . ?
O200 Yb1 N1 C15 -173.8(4) . . . . ?
O1 Yb1 N1 C15 10.5(4) . . . . ?
O3 Yb1 N1 C15 -99.6(4) . . . . ?
O202 Yb1 N1 C15 103.2(4) . . . . ?
N9 Yb1 N1 C15 -48.5(4) . . . . ?
N2 Yb1 N1 C15 -178.5(4) . . . . ?
N10 Yb1 N1 C15 30.4(5) . . . . ?
O200 Yb1 N2 C10 -165.6(4) . . . . ?
O1 Yb1 N2 C10 22.6(5) . . . . ?
O3 Yb1 N2 C10 -67.4(4) . . . . ?
O202 Yb1 N2 C10 99.1(4) . . . . ?
N1 Yb1 N2 C10 11.7(4) . . . . ?
N9 Yb1 N2 C10 -89.9(4) . . . . ?
N10 Yb1 N2 C10 150.2(4) . . . . ?
O200 Yb1 N2 N3 11.9(5) . . . . ?
O1 Yb1 N2 N3 -159.9(5) . . . . ?
O3 Yb1 N2 N3 110.1(6) . . . . ?
O202 Yb1 N2 N3 -83.4(6) . . . . ?
N1 Yb1 N2 N3 -170.8(6) . . . . ?
N9 Yb1 N2 N3 87.6(6) . . . . ?
N10 Yb1 N2 N3 -32.3(7) . . . . ?
C10 N2 N3 C8 0.0(7) . . . . ?
Yb1 N2 N3 C8 -177.7(4) . . . . ?
C10 N2 N3 C7 176.8(5) . . . . ?
Yb1 N2 N3 C7 -0.9(9) . . . . ?
C22 N4 N5 C24 0.1(7) . . . . ?
C21 N4 N5 C24 -173.3(5) . . . . ?
C22 N4 N5 Yb2 178.3(5) . . . . ?
C21 N4 N5 Yb2 5.0(9) . . . . ?
O4 Yb2 N5 C24 73.7(4) . . . . ?
O201 Yb2 N5 C24 165.9(4) . . . . ?
O2 Yb2 N5 C24 -17.4(5) . . . . ?
O203 Yb2 N5 C24 -99.0(4) . . . . ?
N14 Yb2 N5 C24 96.1(4) . . . . ?
N6 Yb2 N5 C24 -8.3(4) . . . . ?
N13 Yb2 N5 C24 -142.6(4) . . . . ?
O4 Yb2 N5 N4 -104.4(6) . . . . ?
O201 Yb2 N5 N4 -12.2(6) . . . . ?
O2 Yb2 N5 N4 164.5(5) . . . . ?
O203 Yb2 N5 N4 82.9(6) . . . . ?
N14 Yb2 N5 N4 -82.0(6) . . . . ?
N6 Yb2 N5 N4 173.6(6) . . . . ?
N13 Yb2 N5 N4 39.3(7) . . . . ?
O4 Yb2 N6 C29 100.4(4) . . . . ?
O201 Yb2 N6 C29 166.4(4) . . . . ?
O2 Yb2 N6 C29 -10.8(4) . . . . ?
O203 Yb2 N6 C29 -106.0(4) . . . . ?
N14 Yb2 N6 C29 48.4(5) . . . . ?
N5 Yb2 N6 C29 176.9(5) . . . . ?
N13 Yb2 N6 C29 -33.0(5) . . . . ?
O4 Yb2 N6 C25 -62.2(4) . . . . ?
O201 Yb2 N6 C25 3.8(6) . . . . ?
O2 Yb2 N6 C25 -173.4(5) . . . . ?
O203 Yb2 N6 C25 91.5(4) . . . . ?
N14 Yb2 N6 C25 -114.1(4) . . . . ?
N5 Yb2 N6 C25 14.3(4) . . . . ?
N13 Yb2 N6 C25 164.4(4) . . . . ?
O200 Yb1 N9 C49 99.8(4) . . . . ?
O1 Yb1 N9 C49 -107.2(4) . . . . ?
O3 Yb1 N9 C49 2.4(4) . . . . ?
O202 Yb1 N9 C49 -170.4(3) . . . . ?
N1 Yb1 N9 C49 -52.8(4) . . . . ?
N2 Yb1 N9 C49 26.2(5) . . . . ?
N10 Yb1 N9 C49 176.7(4) . . . . ?
O200 Yb1 N9 C45 -96.6(4) . . . . ?
O1 Yb1 N9 C45 56.3(4) . . . . ?
O3 Yb1 N9 C45 165.9(4) . . . . ?
O202 Yb1 N9 C45 -6.9(5) . . . . ?
N1 Yb1 N9 C45 110.8(4) . . . . ?
N2 Yb1 N9 C45 -170.2(3) . . . . ?
N10 Yb1 N9 C45 -19.7(4) . . . . ?
O200 Yb1 N10 C44 112.7(4) . . . . ?
O1 Yb1 N10 C44 -61.7(4) . . . . ?
O3 Yb1 N10 C44 26.9(4) . . . . ?
O202 Yb1 N10 C44 -152.9(4) . . . . ?
N1 Yb1 N10 C44 -81.0(4) . . . . ?
N9 Yb1 N10 C44 20.3(4) . . . . ?
N2 Yb1 N10 C44 157.7(3) . . . . ?
O200 Yb1 N10 N11 -94.8(5) . . . . ?
O1 Yb1 N10 N11 90.8(5) . . . . ?
O3 Yb1 N10 N11 179.5(4) . . . . ?
O202 Yb1 N10 N11 -0.4(5) . . . . ?
N1 Yb1 N10 N11 71.5(5) . . . . ?
N9 Yb1 N10 N11 172.8(5) . . . . ?
N2 Yb1 N10 N11 -49.8(6) . . . . ?
C44 N10 N11 C42 0.6(6) . . . . ?
Yb1 N10 N11 C42 -153.6(4) . . . . ?
C44 N10 N11 C41 -171.8(5) . . . . ?
Yb1 N10 N11 C41 34.0(7) . . . . ?
C56 N12 N13 C58 -1.3(6) . . . . ?
C55 N12 N13 C58 176.4(5) . . . . ?
C56 N12 N13 Yb2 141.9(4) . . . . ?
C55 N12 N13 Yb2 -40.4(8) . . . . ?
O4 Yb2 N13 C58 -23.6(4) . . . . ?
O201 Yb2 N13 C58 -103.0(4) . . . . ?
O2 Yb2 N13 C58 66.3(4) . . . . ?
O203 Yb2 N13 C58 162.0(4) . . . . ?
N14 Yb2 N13 C58 -17.7(4) . . . . ?
N6 Yb2 N13 C58 87.7(4) . . . . ?
N5 Yb2 N13 C58 -155.3(4) . . . . ?
O4 Yb2 N13 N12 -165.0(4) . . . . ?
O201 Yb2 N13 N12 115.6(5) . . . . ?
O2 Yb2 N13 N12 -75.1(5) . . . . ?
O203 Yb2 N13 N12 20.6(5) . . . . ?
N14 Yb2 N13 N12 -159.1(5) . . . . ?
N6 Yb2 N13 N12 -53.8(6) . . . . ?
N5 Yb2 N13 N12 63.2(6) . . . . ?
O4 Yb2 N14 C59 -177.3(5) . . . . ?
O201 Yb2 N14 C59 88.8(4) . . . . ?
O2 Yb2 N14 C59 -67.1(4) . . . . ?
O203 Yb2 N14 C59 7.2(6) . . . . ?
N6 Yb2 N14 C59 -120.4(4) . . . . ?
N5 Yb2 N14 C59 159.2(4) . . . . ?
N13 Yb2 N14 C59 7.6(4) . . . . ?
O4 Yb2 N14 C63 6.1(4) . . . . ?
O201 Yb2 N14 C63 -87.8(4) . . . . ?
O2 Yb2 N14 C63 116.3(5) . . . . ?
O203 Yb2 N14 C63 -169.4(4) . . . . ?
N6 Yb2 N14 C63 63.0(5) . . . . ?
N5 Yb2 N14 C63 -17.4(5) . . . . ?
N13 Yb2 N14 C63 -169.0(5) . . . . ?
C6 C1 C2 C3 0.2(8) . . . . ?
C7 C1 C2 C3 178.6(5) . . . . ?
C6 C1 C2 C21 -179.3(5) . . . . ?
C7 C1 C2 C21 -0.9(7) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C21 C2 C3 C4 179.9(6) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
C7 C1 C6 C5 -179.6(5) . . . . ?
C4 C5 C6 C1 1.6(10) . . . . ?
C8 N3 C7 C1 85.6(7) . . . . ?
N2 N3 C7 C1 -90.6(6) . . . . ?
C6 C1 C7 N3 -4.1(8) . . . . ?
C2 C1 C7 N3 177.5(5) . . . . ?
N2 N3 C8 C9 0.6(7) . . . . ?
C7 N3 C8 C9 -176.0(6) . . . . ?
N3 C8 C9 C10 -1.0(7) . . . . ?
N3 N2 C10 C9 -0.7(7) . . . . ?
Yb1 N2 C10 C9 177.6(4) . . . . ?
N3 N2 C10 C11 176.9(5) . . . . ?
Yb1 N2 C10 C11 -4.7(7) . . . . ?
C8 C9 C10 N2 1.0(7) . . . . ?
C8 C9 C10 C11 -176.2(6) . . . . ?
C15 N1 C11 C12 3.4(8) . . . . ?
Yb1 N1 C11 C12 -155.3(4) . . . . ?
C15 N1 C11 C10 -176.8(5) . . . . ?
Yb1 N1 C11 C10 24.5(6) . . . . ?
N2 C10 C11 N1 -12.2(8) . . . . ?
C9 C10 C11 N1 164.8(6) . . . . ?
N2 C10 C11 C12 167.5(6) . . . . ?
C9 C10 C11 C12 -15.4(10) . . . . ?
N1 C11 C12 C13 0.7(9) . . . . ?
C10 C11 C12 C13 -179.1(6) . . . . ?
C11 C12 C13 C14 -3.0(9) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C11 N1 C15 C14 -5.3(8) . . . . ?
Yb1 N1 C15 C14 154.1(5) . . . . ?
C11 N1 C15 C16 179.3(5) . . . . ?
Yb1 N1 C15 C16 -21.3(6) . . . . ?
C13 C14 C15 N1 3.0(9) . . . . ?
C13 C14 C15 C16 177.6(6) . . . . ?
Yb1 O1 C16 N7 160.3(4) . . . . ?
Yb1 O1 C16 C15 -17.6(7) . . . . ?
C17 N7 C16 O1 4.0(8) . . . . ?
C19 N7 C16 O1 -166.4(5) . . . . ?
C17 N7 C16 C15 -178.3(5) . . . . ?
C19 N7 C16 C15 11.3(9) . . . . ?
N1 C15 C16 O1 25.0(7) . . . . ?
C14 C15 C16 O1 -150.1(6) . . . . ?
N1 C15 C16 N7 -152.8(5) . . . . ?
C14 C15 C16 N7 32.1(9) . . . . ?
C16 N7 C17 C18 -80.8(7) . . . . ?
C19 N7 C17 C18 90.3(6) . . . . ?
C16 N7 C19 C20 -110.4(6) . . . . ?
C17 N7 C19 C20 79.2(6) . . . . ?
C22 N4 C21 C2 -80.4(7) . . . . ?
N5 N4 C21 C2 92.0(6) . . . . ?
C3 C2 C21 N4 -2.4(8) . . . . ?
C1 C2 C21 N4 177.1(5) . . . . ?
N5 N4 C22 C23 -0.1(8) . . . . ?
C21 N4 C22 C23 173.0(6) . . . . ?
N4 C22 C23 C24 0.0(8) . . . . ?
N4 N5 C24 C23 -0.1(7) . . . . ?
Yb2 N5 C24 C23 -178.8(4) . . . . ?
N4 N5 C24 C25 -178.6(5) . . . . ?
Yb2 N5 C24 C25 2.7(7) . . . . ?
C22 C23 C24 N5 0.0(8) . . . . ?
C22 C23 C24 C25 178.3(6) . . . . ?
C29 N6 C25 C26 -0.5(8) . . . . ?
Yb2 N6 C25 C26 161.8(5) . . . . ?
C29 N6 C25 C24 179.0(5) . . . . ?
Yb2 N6 C25 C24 -18.7(7) . . . . ?
N5 C24 C25 N6 10.0(8) . . . . ?
C23 C24 C25 N6 -168.2(6) . . . . ?
N5 C24 C25 C26 -170.5(6) . . . . ?
C23 C24 C25 C26 11.3(10) . . . . ?
N6 C25 C26 C27 -3.4(9) . . . . ?
C24 C25 C26 C27 177.2(6) . . . . ?
C25 C26 C27 C28 2.6(10) . . . . ?
C26 C27 C28 C29 1.8(10) . . . . ?
C25 N6 C29 C28 5.2(9) . . . . ?
Yb2 N6 C29 C28 -157.6(5) . . . . ?
C25 N6 C29 C30 -178.8(5) . . . . ?
Yb2 N6 C29 C30 18.3(6) . . . . ?
C27 C28 C29 N6 -5.9(9) . . . . ?
C27 C28 C29 C30 178.8(6) . . . . ?
Yb2 O2 C30 N8 -168.7(4) . . . . ?
Yb2 O2 C30 C29 10.3(8) . . . . ?
C31 N8 C30 O2 -4.5(10) . . . . ?
C33 N8 C30 O2 167.2(6) . . . . ?
C31 N8 C30 C29 176.6(7) . . . . ?
C33 N8 C30 C29 -11.7(11) . . . . ?
N6 C29 C30 O2 -18.5(8) . . . . ?
C28 C29 C30 O2 157.2(6) . . . . ?
N6 C29 C30 N8 160.5(6) . . . . ?
C28 C29 C30 N8 -23.8(10) . . . . ?
C30 N8 C31 C32 84.5(9) . . . . ?
C33 N8 C31 C32 -88.3(8) . . . . ?
C30 N8 C33 C34 108.4(8) . . . . ?
C31 N8 C33 C34 -79.7(8) . . . . ?
C40 C35 C36 C37 0.1(8) . . . . ?
C41 C35 C36 C37 178.1(5) . . . . ?
C40 C35 C36 C55 177.4(5) . . . . ?
C41 C35 C36 C55 -4.6(9) . . . . ?
C35 C36 C37 C38 -0.1(9) . . . . ?
C55 C36 C37 C38 -177.5(6) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C38 C39 C40 -0.9(9) . . . . ?
C38 C39 C40 C35 0.9(9) . . . . ?
C36 C35 C40 C39 -0.5(9) . . . . ?
C41 C35 C40 C39 -178.6(5) . . . . ?
C42 N11 C41 C35 6.1(9) . . . . ?
N10 N11 C41 C35 177.0(5) . . . . ?
C40 C35 C41 N11 86.5(7) . . . . ?
C36 C35 C41 N11 -91.5(7) . . . . ?
N10 N11 C42 C43 0.2(7) . . . . ?
C41 N11 C42 C43 171.7(6) . . . . ?
N11 C42 C43 C44 -0.9(6) . . . . ?
N11 N10 C44 C43 -1.2(6) . . . . ?
Yb1 N10 C44 C43 159.8(4) . . . . ?
N11 N10 C44 C45 177.9(5) . . . . ?
Yb1 N10 C44 C45 -21.1(6) . . . . ?
C42 C43 C44 N10 1.3(7) . . . . ?
C42 C43 C44 C45 -177.7(6) . . . . ?
C49 N9 C45 C46 -0.3(8) . . . . ?
Yb1 N9 C45 C46 -163.8(4) . . . . ?
C49 N9 C45 C44 -179.4(5) . . . . ?
Yb1 N9 C45 C44 17.0(6) . . . . ?
N10 C44 C45 N9 3.9(7) . . . . ?
C43 C44 C45 N9 -177.2(5) . . . . ?
N10 C44 C45 C46 -175.3(5) . . . . ?
C43 C44 C45 C46 3.6(9) . . . . ?
N9 C45 C46 C47 2.0(8) . . . . ?
C44 C45 C46 C47 -178.9(6) . . . . ?
C45 C46 C47 C48 -1.7(9) . . . . ?
C46 C47 C48 C49 -0.2(9) . . . . ?
C45 N9 C49 C48 -1.7(8) . . . . ?
Yb1 N9 C49 C48 162.0(4) . . . . ?
C45 N9 C49 C50 -175.9(4) . . . . ?
Yb1 N9 C49 C50 -12.1(5) . . . . ?
C47 C48 C49 N9 2.0(9) . . . . ?
C47 C48 C49 C50 175.0(6) . . . . ?
Yb1 O3 C50 N15 159.1(4) . . . . ?
Yb1 O3 C50 C49 -22.3(6) . . . . ?
C53 N15 C50 O3 -161.4(5) . . . . ?
C51 N15 C50 O3 7.1(8) . . . . ?
C53 N15 C50 C49 20.1(9) . . . . ?
C51 N15 C50 C49 -171.4(5) . . . . ?
N9 C49 C50 O3 21.1(7) . . . . ?
C48 C49 C50 O3 -152.7(6) . . . . ?
N9 C49 C50 N15 -160.4(5) . . . . ?
C48 C49 C50 N15 25.8(9) . . . . ?
C50 N15 C51 C52 76.5(7) . . . . ?
C53 N15 C51 C52 -113.9(6) . . . . ?
C50 N15 C53 C54 -120.9(7) . . . . ?
C51 N15 C53 C54 70.7(7) . . . . ?
C56 N12 C55 C36 46.1(8) . . . . ?
N13 N12 C55 C36 -131.1(6) . . . . ?
C37 C36 C55 N12 -106.0(7) . . . . ?
C35 C36 C55 N12 76.7(7) . . . . ?
N13 N12 C56 C57 1.1(7) . . . . ?
C55 N12 C56 C57 -176.4(5) . . . . ?
N12 C56 C57 C58 -0.4(7) . . . . ?
N12 N13 C58 C57 1.0(6) . . . . ?
Yb2 N13 C58 C57 -152.0(4) . . . . ?
N12 N13 C58 C59 -179.6(5) . . . . ?
Yb2 N13 C58 C59 27.4(6) . . . . ?
C56 C57 C58 N13 -0.4(7) . . . . ?
C56 C57 C58 C59 -179.7(6) . . . . ?
C63 N14 C59 C60 2.4(9) . . . . ?
Yb2 N14 C59 C60 -174.1(4) . . . . ?
C63 N14 C59 C58 179.5(5) . . . . ?
Yb2 N14 C59 C58 3.0(7) . . . . ?
N13 C58 C59 N14 -22.0(8) . . . . ?
C57 C58 C59 N14 157.4(6) . . . . ?
N13 C58 C59 C60 155.2(5) . . . . ?
C57 C58 C59 C60 -25.5(9) . . . . ?
N14 C59 C60 C61 0.9(10) . . . . ?
C58 C59 C60 C61 -176.1(6) . . . . ?
C59 C60 C61 C62 -3.5(11) . . . . ?
C60 C61 C62 C63 2.9(12) . . . . ?
C59 N14 C63 C62 -3.1(9) . . . . ?
Yb2 N14 C63 C62 173.5(5) . . . . ?
C59 N14 C63 C64 176.5(5) . . . . ?
Yb2 N14 C63 C64 -6.9(7) . . . . ?
C61 C62 C63 N14 0.4(11) . . . . ?
C61 C62 C63 C64 -179.0(7) . . . . ?
Yb2 O4 C64 N16 -176.3(4) . . . . ?
Yb2 O4 C64 C63 2.8(8) . . . . ?
C67 N16 C64 O4 -178.7(6) . . . . ?
C65 N16 C64 O4 -1.0(9) . . . . ?
C67 N16 C64 C63 2.4(11) . . . . ?
C65 N16 C64 C63 -179.9(6) . . . . ?
N14 C63 C64 O4 3.2(8) . . . . ?
C62 C63 C64 O4 -177.3(7) . . . . ?
N14 C63 C64 N16 -177.9(6) . . . . ?
C62 C63 C64 N16 1.7(11) . . . . ?
C64 N16 C65 C66 -91.8(7) . . . . ?
C67 N16 C65 C66 86.2(7) . . . . ?
C64 N16 C67 C68 -88.5(8) . . . . ?
C65 N16 C67 C68 93.7(7) . . . . ?
Yb1 O200 C200 O201 130.9(6) . . . . ?
Yb1 O200 C200 C201 -60.2(9) . . . . ?
Yb2 O201 C200 O200 -160.8(5) . . . . ?
Yb2 O201 C200 C201 31.2(11) . . . . ?
O21 Cl3 O19 Cl3' -74.2(12) . . . . ?
O20 Cl3 O19 Cl3' 70.0(13) . . . . ?
O18 Cl3 O19 Cl3' 174.2(16) . . . . ?
O20 Cl3' O19 Cl3 -69.8(12) . . . . ?
O18' Cl3' O19 Cl3 -177.4(16) . . . . ?
O21 Cl3' O19 Cl3 67.4(12) . . . . ?
O18' Cl3' O20 Cl3 172.5(18) . . . . ?
O19 Cl3' O20 Cl3 66.5(13) . . . . ?
O21 Cl3' O20 Cl3 -70.0(13) . . . . ?
O19 Cl3 O20 Cl3' -73.4(13) . . . . ?
O21 Cl3 O20 Cl3' 71.5(13) . . . . ?
O18 Cl3 O20 Cl3' -177.2(18) . . . . ?
O19 Cl3 O21 Cl3' 75.6(13) . . . . ?
O20 Cl3 O21 Cl3' -69.4(13) . . . . ?
O18 Cl3 O21 Cl3' -176.9(18) . . . . ?
O20 Cl3' O21 Cl3 71.7(13) . . . . ?
O18' Cl3' O21 Cl3 -174.9(18) . . . . ?
O19 Cl3' O21 Cl3 -65.8(13) . . . . ?
C13S O1S C12S C11S -176.2(9) . . . . ?
C12S O1S C13S C14S 162.1(11) . . . . ?
