#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500791.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_4500791
loop_
_publ_author_name
'Liu, Lei-Lei'
'Ren, Zhi-Gang'
'Zhu, Lian-Wen'
'Wang, Hui-Fang'
'Yan, Wen-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Temperature-Driven Assembly of Ln(III) (Ln = Nd, Eu, Yb) Coordination
 Polymers of a Flexible Azo Calix[4]arene Polycarboxylate Ligand
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3479
_journal_paper_doi               10.1021/cg200308k
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         '2(C60 H43 Cl N9 O15 Yb2), 4(H O0.50)'
_chemical_formula_sum            'C120 H92 Cl2 N18 O33 Yb4'
_chemical_formula_weight         3077.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.768(3)
_cell_length_b                   16.619(3)
_cell_length_c                   39.917(8)
_cell_measurement_reflns_used    34783
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6413
_cell_measurement_theta_min      3.0090
_cell_volume                     8470(3)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            35973
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.6353
_exptl_absorpt_correction_T_min  0.2221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.974
_refine_diff_density_min         -2.619
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1411P)²+24.4950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                6582
_reflns_number_total             7668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200308k_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Yb1 Yb -0.78102(3) 0.2500 0.721561(10) 0.0416(2) Uani 1 2 d S .
Yb2 Yb -1.10342(4) 0.2500 0.685020(13) 0.0839(3) Uani 1 2 d SU .
Cl1 Cl -1.1638(11) 0.2906(7) 0.6314(3) 0.179(5) Uani 0.50 1 d PU .
C1 C -1.2040(7) 0.6418(5) 0.4731(2) 0.058(2) Uani 1 1 d . .
C2 C -1.1043(7) 0.6756(5) 0.4747(2) 0.0542(19) Uani 1 1 d . .
C3 C -1.0326(7) 0.6443(4) 0.4975(2) 0.0525(18) Uani 1 1 d . .
H3A H -0.9657 0.6675 0.4989 0.063 Uiso 1 1 calc R .
C4 C -1.0566(7) 0.5806(5) 0.51805(19) 0.0535(19) Uani 1 1 d . .
C5 C -1.1538(7) 0.5436(5) 0.5148(2) 0.0556(19) Uani 1 1 d . .
H5A H -1.1693 0.4986 0.5282 0.067 Uiso 1 1 calc R .
C6 C -1.2273(7) 0.5709(5) 0.4927(2) 0.061(2) Uani 1 1 d . .
C7 C -0.9214(8) 0.4886(6) 0.5858(2) 0.066(2) Uani 1 1 d . .
C8 C -0.8260(10) 0.5245(7) 0.5847(3) 0.084(3) Uani 1 1 d . .
H8A H -0.8105 0.5623 0.5678 0.101 Uiso 1 1 calc R .
C9 C -0.7517(12) 0.5046(9) 0.6087(3) 0.112(5) Uani 1 1 d . .
H9A H -0.6849 0.5284 0.6079 0.135 Uiso 1 1 calc R .
C10 C -0.7759(11) 0.4486(11) 0.6344(3) 0.124(6) Uani 1 1 d . .
H10A H -0.7263 0.4351 0.6509 0.149 Uiso 1 1 calc R .
C11 C -0.8702(9) 0.4161(7) 0.6345(3) 0.090(4) Uani 1 1 d . .
C12 C -0.9468(8) 0.4347(6) 0.6096(2) 0.071(3) Uani 1 1 d . .
H12A H -1.0130 0.4100 0.6098 0.085 Uiso 1 1 calc R .
C13 C -0.9029(9) 0.3569(9) 0.6607(4) 0.104(5) Uani 1 1 d . .
C14 C -1.4745(7) 0.6365(7) 0.5052(3) 0.079(3) Uani 1 1 d . .
C15 C -1.4102(7) 0.5719(6) 0.5145(2) 0.064(2) Uani 1 1 d . .
C16 C -1.4140(8) 0.5444(6) 0.5477(3) 0.076(3) Uani 1 1 d . .
H16A H -1.3740 0.4999 0.5545 0.091 Uiso 1 1 calc R .
C17 C -1.4800(9) 0.5855(7) 0.5707(3) 0.084(3) Uani 1 1 d U .
C18 C -1.5437(8) 0.6490(7) 0.5601(3) 0.086(3) Uani 1 1 d U .
H18A H -1.5890 0.6739 0.5755 0.103 Uiso 1 1 calc R .
C19 C -1.5413(8) 0.6756(7) 0.5275(3) 0.078(3) Uani 1 1 d . .
C20 C -1.4406(12) 0.4902(9) 0.6451(3) 0.070(6) Uani 0.510(8) 1 d PGU 1
C21 C -1.3765(11) 0.4284(9) 0.6566(3) 0.071(5) Uani 0.510(8) 1 d PGU 1
H21A H -1.3277 0.4045 0.6421 0.086 Uiso 0.510(8) 1 calc PR 1
C22 C -1.3847(13) 0.4020(9) 0.6895(3) 0.092(6) Uani 0.510(8) 1 d PGU 1
C23 C -1.4569(14) 0.4374(10) 0.7110(2) 0.075(6) Uani 0.510(8) 1 d PGU 1
H23A H -1.4625 0.4195 0.7333 0.090 Uiso 0.510(8) 1 calc PR 1
C24 C -1.5210(13) 0.4992(10) 0.6996(3) 0.087(7) Uani 0.510(8) 1 d PGU 1
H24A H -1.5699 0.5231 0.7141 0.105 Uiso 0.510(8) 1 calc PR 1
C25 C -1.5128(13) 0.5256(9) 0.6666(3) 0.064(5) Uani 0.510(8) 1 d PGU 1
H25A H -1.5562 0.5673 0.6589 0.077 Uiso 0.510(8) 1 calc PR 1
C26 C -1.3151(14) 0.3320(10) 0.6995(3) 0.052(4) Uani 0.510(8) 1 d PU 1
O5 O -1.2439(14) 0.3148(9) 0.6814(3) 0.082(3) Uani 0.510(8) 1 d PU 1
O6 O -1.3286(11) 0.3057(8) 0.7279(3) 0.070(2) Uani 0.510(8) 1 d PU 1
C20A C -1.4494(19) 0.5075(13) 0.6581(4) 0.099(5) Uani 0.490(8) 1 d PGU 2
C21A C -1.3670(16) 0.4624(12) 0.6710(4) 0.093(4) Uani 0.490(8) 1 d PGU 2
H21B H -1.3105 0.4479 0.6572 0.111 Uiso 0.490(8) 1 calc PR 2
C22A C -1.3682(15) 0.4388(11) 0.7044(4) 0.085(4) Uani 0.490(8) 1 d PGU 2
C23A C -1.4518(17) 0.4603(12) 0.7249(3) 0.091(4) Uani 0.490(8) 1 d PGU 2
H23B H -1.4526 0.4443 0.7475 0.109 Uiso 0.490(8) 1 calc PR 2
C24A C -1.5341(15) 0.5053(14) 0.7119(5) 0.098(5) Uani 0.490(8) 1 d PGU 2
H24B H -1.5906 0.5198 0.7258 0.117 Uiso 0.490(8) 1 calc PR 2
C25A C -1.5329(17) 0.5289(14) 0.6785(5) 0.102(5) Uani 0.490(8) 1 d PGU 2
H25B H -1.5886 0.5594 0.6698 0.122 Uiso 0.490(8) 1 calc PR 2
C26A C -1.290(2) 0.3802(14) 0.7163(5) 0.078(3) Uani 0.490(8) 1 d PU 2
O5A O -1.2128(14) 0.3609(9) 0.6991(4) 0.082(3) Uani 0.490(8) 1 d PU 2
O6A O -1.3001(11) 0.3553(8) 0.7463(4) 0.070(2) Uani 0.490(8) 1 d PU 2
C27 C -1.0796(11) 0.7500 0.4547(3) 0.062(3) Uani 1 2 d S .
H27A H -1.0052 0.7500 0.4487 0.074 Uiso 1 2 calc SR .
H27B H -1.1206 0.7500 0.4340 0.074 Uiso 1 2 calc SR .
C28 C -1.3366(7) 0.5330(6) 0.4906(2) 0.066(2) Uani 1 1 d . .
H28A H -1.3637 0.5389 0.4677 0.080 Uiso 1 1 calc R .
H28B H -1.3318 0.4754 0.4956 0.080 Uiso 1 1 calc R .
C29 C -1.6025(11) 0.7500 0.5184(5) 0.085(4) Uani 1 2 d S .
H29A H -1.6171 0.7500 0.4943 0.102 Uiso 1 2 calc SR .
H29B H -1.6696 0.7500 0.5303 0.102 Uiso 1 2 calc SR .
C30 C -1.0293(8) 0.2500 0.7499(3) 0.058(3) Uani 1 2 d S .
H30 H -1.0025 0.2500 0.7718 0.070 Uiso 1 2 calc SR .
C31 C -0.6310(13) 0.2820(9) 0.6580(4) 0.056(4) Uani 0.50 1 d P .
C32 C -0.5426(18) 0.3006(15) 0.6023(5) 0.086(4) Uani 0.50 1 d P .
H32A H -0.6053 0.3295 0.5967 0.129 Uiso 0.50 1 d PR .
H32B H -0.4863 0.3380 0.6057 0.129 Uiso 0.50 1 d PR .
H32C H -0.5250 0.2645 0.5844 0.129 Uiso 0.50 1 d PR .
C33 C -0.4763(18) 0.2029(15) 0.6467(5) 0.086(4) Uani 0.50 1 d P .
H33A H -0.4953 0.1752 0.6669 0.129 Uiso 0.50 1 d PR .
H33B H -0.4568 0.1644 0.6299 0.129 Uiso 0.50 1 d PR .
H33C H -0.4181 0.2379 0.6511 0.129 Uiso 0.50 1 d PR .
N1 N -0.9776(6) 0.5616(4) 0.54123(18) 0.0618(18) Uani 1 1 d . .
N2 N -1.0025(6) 0.5066(4) 0.56079(19) 0.0627(18) Uani 1 1 d . .
N3 N -1.4919(9) 0.5661(6) 0.6061(3) 0.106(3) Uani 1 1 d U .
N4 N -1.4291(8) 0.5155(6) 0.6134(3) 0.095(3) Uani 1 1 d . .
N5 N -0.5614(9) 0.2500 0.6352(2) 0.068(3) Uani 1 2 d S .
O1 O -1.2769(6) 0.6732(6) 0.4532(2) 0.1014(14) Uani 1 1 d . .
H1 H -1.3316 0.6466 0.4549 0.152 Uiso 1 1 calc R .
O2 O -1.4763(6) 0.6646(5) 0.4740(2) 0.1014(14) Uani 1 1 d . .
H2 H -1.4353 0.6381 0.4622 0.152 Uiso 1 1 calc R .
O3 O -0.8334(6) 0.3353(6) 0.6806(2) 0.1014(14) Uani 1 1 d . .
O4 O -0.9968(6) 0.3264(5) 0.6596(2) 0.1014(14) Uani 1 1 d . .
O7 O -0.9681(7) 0.2500 0.72589(17) 0.057(2) Uani 1 2 d S .
O8 O -1.1261(6) 0.2500 0.74547(19) 0.058(2) Uani 1 2 d S .
O9 O -0.6416(8) 0.2642(13) 0.6864(2) 0.044(6) Uani 0.50 1 d P .
O1W O 0.2534(17) 0.2500 0.4466(9) 0.222(12) Uani 1 2 d SU .
H1WA H 0.3117 0.2500 0.4570 0.333 Uiso 1 2 d SR .
H1WB H 0.2478 0.2500 0.4254 0.333 Uiso 1 2 d SR .
O2W O -0.005(6) 0.7500 0.8296(19) 0.30(3) Uani 0.50 2 d SPU .
H2WA H -0.0123 0.7500 0.8507 0.452 Uiso 0.50 2 d SPR .
H2WB H -0.0673 0.7500 0.8221 0.452 Uiso 0.50 2 d SPR .
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'
Cl Cl 0.1484 0.1585 '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
O6A Yb1 O6A 106.5(8) 6_657 4_556
O6A Yb1 O3 153.2(4) 6_657 7_565
O6A Yb1 O3 83.7(5) 4_556 7_565
O6A Yb1 O3 83.7(5) 6_657 .
O6A Yb1 O3 153.2(4) 4_556 .
O3 Yb1 O3 77.5(5) 7_565 .
O6A Yb1 O9 122.1(7) 6_657 7_565
O6A Yb1 O9 111.5(7) 4_556 7_565
O3 Yb1 O9 73.8(5) 7_565 7_565
O3 Yb1 O9 81.4(5) . 7_565
O6A Yb1 O9 111.5(7) 6_657 .
O6A Yb1 O9 122.1(7) 4_556 .
O3 Yb1 O9 81.4(5) 7_565 .
O3 Yb1 O9 73.8(5) . .
O9 Yb1 O9 11.9(11) 7_565 .
O6A Yb1 O6 29.9(5) 6_657 6_657
O6A Yb1 O6 77.1(7) 4_556 6_657
O3 Yb1 O6 143.8(5) 7_565 6_657
O3 Yb1 O6 107.7(4) . 6_657
O9 Yb1 O6 142.0(6) 7_565 6_657
O9 Yb1 O6 134.8(6) . 6_657
O6A Yb1 O6 77.1(7) 6_657 4_556
O6A Yb1 O6 29.9(5) 4_556 4_556
O3 Yb1 O6 107.7(4) 7_565 4_556
O3 Yb1 O6 143.8(5) . 4_556
O9 Yb1 O6 134.8(6) 7_565 4_556
O9 Yb1 O6 142.0(5) . 4_556
O6 Yb1 O6 47.4(8) 6_657 4_556
O6A Yb1 O8 76.6(4) 6_657 6_657
O6A Yb1 O8 76.6(4) 4_556 6_657
O3 Yb1 O8 130.2(2) 7_565 6_657
O3 Yb1 O8 130.2(2) . 6_657
O9 Yb1 O8 72.0(3) 7_565 6_657
O9 Yb1 O8 72.0(3) . 6_657
O6 Yb1 O8 74.6(4) 6_657 6_657
O6 Yb1 O8 74.6(4) 4_556 6_657
O6A Yb1 O7 81.2(4) 6_657 .
O6A Yb1 O7 81.2(4) 4_556 .
O3 Yb1 O7 76.0(3) 7_565 .
O3 Yb1 O7 76.0(3) . .
O9 Yb1 O7 145.4(3) 7_565 .
O9 Yb1 O7 145.4(3) . .
O6 Yb1 O7 70.9(4) 6_657 .
O6 Yb1 O7 70.9(4) 4_556 .
O8 Yb1 O7 142.2(2) 6_657 .
O6A Yb1 Yb2 95.2(4) 6_657 .
O6A Yb1 Yb2 95.2(4) 4_556 .
O3 Yb1 Yb2 58.7(2) 7_565 .
O3 Yb1 Yb2 58.7(2) . .
O9 Yb1 Yb2 122.0(3) 7_565 .
O9 Yb1 Yb2 122.0(3) . .
O6 Yb1 Yb2 92.5(3) 6_657 .
O6 Yb1 Yb2 92.5(3) 4_556 .
O8 Yb1 Yb2 165.88(18) 6_657 .
O7 Yb1 Yb2 23.65(16) . .
O5 Yb2 O5 61.8(9) 7_565 .
O5 Yb2 O4 145.4(5) 7_565 .
O5 Yb2 O4 102.0(5) . .
O5 Yb2 O4 102.0(5) 7_565 7_565
O5 Yb2 O4 145.4(5) . 7_565
O4 Yb2 O4 73.5(5) . 7_565
O5 Yb2 Cl1 60.9(5) 7_565 7_565
O5 Yb2 Cl1 78.8(5) . 7_565
O4 Yb2 Cl1 87.0(4) . 7_565
O4 Yb2 Cl1 66.8(4) 7_565 7_565
O5 Yb2 Cl1 78.8(5) 7_565 .
O5 Yb2 Cl1 60.9(5) . .
O4 Yb2 Cl1 66.8(4) . .
O4 Yb2 Cl1 87.0(4) 7_565 .
Cl1 Yb2 Cl1 33.0(6) 7_565 .
O5 Yb2 O7 132.0(5) 7_565 .
O5 Yb2 O7 132.0(5) . .
O4 Yb2 O7 82.0(3) . .
O4 Yb2 O7 82.0(3) 7_565 .
Cl1 Yb2 O7 148.8(4) 7_565 .
Cl1 Yb2 O7 148.8(4) . .
O5 Yb2 O5A 85.0(7) 7_565 .
O5 Yb2 O5A 28.0(6) . .
O4 Yb2 O5A 91.5(5) . .
O4 Yb2 O5A 162.5(4) 7_565 .
Cl1 Yb2 O5A 104.0(5) 7_565 .
Cl1 Yb2 O5A 78.6(5) . .
O7 Yb2 O5A 105.3(5) . .
O5 Yb2 O5A 28.0(6) 7_565 7_565
O5 Yb2 O5A 85.0(7) . 7_565
O4 Yb2 O5A 162.5(4) . 7_565
O4 Yb2 O5A 91.5(5) 7_565 7_565
Cl1 Yb2 O5A 78.6(5) 7_565 7_565
Cl1 Yb2 O5A 104.0(5) . 7_565
O7 Yb2 O5A 105.3(5) . 7_565
O5A Yb2 O5A 101.5(8) . 7_565
O5 Yb2 O8 88.1(4) 7_565 .
O5 Yb2 O8 88.1(4) . .
O4 Yb2 O8 123.5(3) . .
O4 Yb2 O8 123.5(3) 7_565 .
Cl1 Yb2 O8 149.0(4) 7_565 .
Cl1 Yb2 O8 149.0(4) . .
O7 Yb2 O8 53.5(3) . .
O5A Yb2 O8 72.3(3) . .
O5A Yb2 O8 72.3(3) 7_565 .
O5 Yb2 C30 111.1(4) 7_565 .
O5 Yb2 C30 111.1(4) . .
O4 Yb2 C30 103.2(3) . .
O4 Yb2 C30 103.2(3) 7_565 .
Cl1 Yb2 C30 163.5(3) 7_565 .
Cl1 Yb2 C30 163.5(3) . .
O7 Yb2 C30 26.5(3) . .
O5A Yb2 C30 88.8(4) . .
O5A Yb2 C30 88.8(4) 7_565 .
O8 Yb2 C30 26.9(3) . .
O5 Yb2 C26 59.3(5) 7_565 .
O5 Yb2 C26 15.4(4) . .
O4 Yb2 C26 112.8(4) . .
O4 Yb2 C26 156.6(3) 7_565 .
Cl1 Yb2 C26 90.6(4) 7_565 .
Cl1 Yb2 C26 76.0(4) . .
O7 Yb2 C26 120.6(3) . .
O5A Yb2 C26 25.6(5) . .
O5A Yb2 C26 77.5(6) 7_565 .
O8 Yb2 C26 73.1(3) . .
C30 Yb2 C26 97.2(3) . .
Cl1 Cl1 Yb2 73.5(3) 7_565 .
O1 C1 C2 120.6(8) . .
O1 C1 C6 119.9(8) . .
C2 C1 C6 119.4(8) . .
C1 C2 C3 118.7(8) . .
C1 C2 C27 120.0(9) . .
C3 C2 C27 121.0(9) . .
C4 C3 C2 122.1(8) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 118.9(8) . .
C3 C4 N1 113.9(8) . .
C5 C4 N1 127.1(8) . .
C6 C5 C4 121.7(8) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C5 C6 C1 118.7(8) . .
C5 C6 C28 121.7(8) . .
C1 C6 C28 119.4(8) . .
C12 C7 C8 122.3(9) . .
C12 C7 N2 116.4(9) . .
C8 C7 N2 121.3(9) . .
C7 C8 C9 119.0(10) . .
C7 C8 H8A 120.5 . .
C9 C8 H8A 120.5 . .
C8 C9 C10 120.4(12) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 118.0(11) . .
C11 C10 H10A 121.0 . .
C9 C10 H10A 121.0 . .
C10 C11 C12 122.3(10) . .
C10 C11 C13 121.8(10) . .
C12 C11 C13 115.9(9) . .
C7 C12 C11 118.0(10) . .
C7 C12 H12A 121.0 . .
C11 C12 H12A 121.0 . .
O3 C13 O4 124.4(10) . .
O3 C13 C11 116.0(10) . .
O4 C13 C11 119.4(9) . .
O2 C14 C19 115.1(10) . .
O2 C14 C15 121.9(11) . .
C19 C14 C15 122.9(11) . .
C16 C15 C14 118.8(10) . .
C16 C15 C28 119.2(9) . .
C14 C15 C28 122.0(9) . .
C15 C16 C17 118.3(10) . .
C15 C16 H16A 120.9 . .
C17 C16 H16A 120.9 . .
C18 C17 C16 120.9(11) . .
C18 C17 N3 113.5(11) . .
C16 C17 N3 125.6(12) . .
C19 C18 C17 121.0(11) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C18 C19 C14 118.0(11) . .
C18 C19 C29 118.7(12) . .
C14 C19 C29 123.0(12) . .
N4 C20 C21 118.5(8) . .
N4 C20 C25 121.5(8) . .
C21 C20 C25 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C26 123.5(10) . .
C21 C22 C26 116.5(10) . .
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25A 120.0 . .
C20 C25 H25A 120.0 . .
O5 C26 O6 125.4(15) . .
O5 C26 C22 118.1(14) . .
O6 C26 C22 115.7(14) . .
O5 C26 Yb2 27.7(8) . .
O6 C26 Yb2 97.9(10) . .
C22 C26 Yb2 143.5(11) . .
C26 O5 Yb2 136.9(11) . .
C26 O6 Yb1 156.4(12) . 6_557
C21A C20A C25A 120.0 . .
C21A C20A N4 107.3(12) . .
C25A C20A N4 132.2(12) . .
C22A C21A C20A 120.0 . .
C22A C21A H21B 120.0 . .
C20A C21A H21B 120.0 . .
C23A C22A C21A 120.0 . .
C23A C22A C26A 120.1(13) . .
C21A C22A C26A 119.2(12) . .
C22A C23A C24A 120.0 . .
C22A C23A H23B 120.0 . .
C24A C23A H23B 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24B 120.0 . .
C23A C24A H24B 120.0 . .
C24A C25A C20A 120.0 . .
C24A C25A H25B 120.0 . .
C20A C25A H25B 120.0 . .
O5A C26A O6A 121(2) . .
O5A C26A C22A 121.9(17) . .
O6A C26A C22A 116.4(17) . .
C26A O5A Yb2 142.7(14) . .
C26A O6A Yb1 143.2(14) . 6_557
C2 C27 C2 110.6(10) 7_575 .
C2 C27 H27A 109.5 7_575 .
C2 C27 H27A 109.5 . .
C2 C27 H27B 109.5 7_575 .
C2 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C15 C28 C6 111.1(7) . .
C15 C28 H28A 109.4 . .
C6 C28 H28A 109.4 . .
C15 C28 H28B 109.4 . .
C6 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C19 C29 C19 110.2(12) 7_575 .
C19 C29 H29A 109.6 7_575 .
C19 C29 H29A 109.6 . .
C19 C29 H29B 109.6 7_575 .
C19 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
O7 C30 O8 121.2(10) . .
O7 C30 Yb2 59.3(6) . .
O8 C30 Yb2 61.8(6) . .
O7 C30 H30 119.4 . .
O8 C30 H30 119.4 . .
Yb2 C30 H30 178.7 . .
C31 C31 O9 75.5(12) 7_565 .
C31 C31 O9 56.1(10) 7_565 7_565
O9 C31 O9 19.4(18) . 7_565
C31 C31 N5 67.3(7) 7_565 .
O9 C31 N5 127.8(16) . .
O9 C31 N5 113.1(14) 7_565 .
N5 C32 H32A 109.6 . .
N5 C32 H32B 110.1 . .
H32A C32 H32B 109.5 . .
N5 C32 H32C 108.7 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N5 C33 C33 56.4(11) . 7_565
N5 C33 H33A 110.0 . .
C33 C33 H33A 118.7 7_565 .
N5 C33 H33B 109.9 . .
C33 C33 H33B 131.8 7_565 .
H33A C33 H33B 109.5 . .
N5 C33 H33C 108.5 . .
C33 C33 H33C 52.6 7_565 .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N2 N1 C4 113.2(8) . .
N1 N2 C7 113.3(8) . .
N4 N3 C17 108.8(12) . .
N3 N4 C20 112.1(11) . .
N3 N4 C20A 101.3(11) . .
C20 N4 C20A 14.1(10) . .
C31 N5 C31 45.3(15) 7_565 .
C31 N5 C33 119.7(12) 7_565 7_565
C31 N5 C33 93.9(11) . 7_565
C31 N5 C33 93.9(11) 7_565 .
C31 N5 C33 119.7(12) . .
C33 N5 C33 67(2) 7_565 .
C31 N5 C32 116.2(12) 7_565 7_565
C31 N5 C32 148.6(14) . 7_565
C33 N5 C32 116.5(14) 7_565 7_565
C33 N5 C32 81.8(13) . 7_565
C31 N5 C32 148.6(13) 7_565 .
C31 N5 C32 116.2(12) . .
C33 N5 C32 81.8(13) 7_565 .
C33 N5 C32 116.5(14) . .
C32 N5 C32 64.4(18) 7_565 .
C1 O1 H1 109.5 . .
C14 O2 H2 109.5 . .
C13 O3 Yb1 148.5(8) . .
C13 O4 Yb2 143.9(7) . .
C30 O7 Yb2 94.1(7) . .
C30 O7 Yb1 133.4(7) . .
Yb2 O7 Yb1 132.5(3) . .
C30 O8 Yb1 138.3(7) . 6_557
C30 O8 Yb2 91.2(6) . .
Yb1 O8 Yb2 130.5(3) 6_557 .
O9 O9 C31 104.5(12) 7_565 .
O9 O9 C31 56.1(10) 7_565 7_565
C31 O9 C31 48.4(14) . 7_565
O9 O9 Yb1 84.1(6) 7_565 .
C31 O9 Yb1 135.0(11) . .
C31 O9 Yb1 121.8(12) 7_565 .
H1WA O1W H1WB 123.8 . .
H2WA O2W H2WB 104.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O6A 2.184(13) 6_657
Yb1 O6A 2.184(13) 4_556
Yb1 O3 2.265(7) 7_565
Yb1 O3 2.265(7) .
Yb1 O9 2.279(10) 7_565
Yb1 O9 2.279(10) .
Yb1 O6 2.301(13) 6_657
Yb1 O6 2.301(13) 4_556
Yb1 O8 2.376(7) 6_657
Yb1 O7 2.395(9) .
Yb1 Yb2 4.3672(10) .
Yb2 O5 2.097(16) 7_565
Yb2 O5 2.097(16) .
Yb2 O4 2.120(8) .
Yb2 O4 2.120(8) 7_565
Yb2 Cl1 2.374(10) 7_565
Yb2 Cl1 2.374(10) .
Yb2 O7 2.376(8) .
Yb2 O5A 2.380(15) .
Yb2 O5A 2.380(15) 7_565
Yb2 O8 2.430(7) .
Yb2 C30 2.756(11) .
Yb2 C26 3.082(17) .
Cl1 Cl1 1.35(2) 7_565
C1 O1 1.328(11) .
C1 C2 1.392(12) .
C1 C6 1.446(13) .
C2 C3 1.393(12) .
C2 C27 1.504(11) .
C3 C4 1.374(12) .
C3 H3A 0.9400 .
C4 C5 1.391(12) .
C4 N1 1.404(11) .
C5 C6 1.366(12) .
C5 H5A 0.9400 .
C6 C28 1.534(12) .
C7 C12 1.345(13) .
C7 C8 1.357(15) .
C7 N2 1.470(12) .
C8 C9 1.389(17) .
C8 H8A 0.9400 .
C9 C10 1.422(16) .
C9 H9A 0.9400 .
C10 C11 1.319(16) .
C10 H10A 0.9400 .
C11 C12 1.429(13) .
C11 C13 1.494(15) .
C12 H12A 0.9400 .
C13 O3 1.244(12) .
C13 O4 1.303(13) .
C14 O2 1.328(13) .
C14 C19 1.394(16) .
C14 C15 1.403(14) .
C15 C16 1.400(14) .
C15 C28 1.488(14) .
C16 C17 1.421(16) .
C16 H16A 0.9400 .
C17 C18 1.399(17) .
C17 N3 1.459(16) .
C18 C19 1.373(16) .
C18 H18A 0.9400 .
C19 C29 1.508(14) .
C20 N4 1.342(13) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9400 .
C22 C23 1.3900 .
C22 C26 1.516(17) .
C23 C24 1.3900 .
C23 H23A 0.9400 .
C24 C25 1.3900 .
C24 H24A 0.9400 .
C25 H25A 0.9400 .
C26 O5 1.20(2) .
C26 O6 1.228(19) .
O6 Yb1 2.301(13) 6_557
C20A C21A 1.3900 .
C20A C25A 1.3900 .
C20A N4 1.806(17) .
C21A C22A 1.3900 .
C21A H21B 0.9400 .
C22A C23A 1.3900 .
C22A C26A 1.48(3) .
C23A C24A 1.3900 .
C23A H23B 0.9400 .
C24A C25A 1.3900 .
C24A H24B 0.9400 .
C25A H25B 0.9400 .
C26A O5A 1.24(3) .
C26A O6A 1.27(2) .
O6A Yb1 2.184(12) 6_557
C27 C2 1.504(11) 7_575
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C19 1.508(14) 7_575
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 O7 1.235(13) .
C30 O8 1.248(13) .
C30 H30 0.9400 .
C31 C31 1.06(3) 7_565
C31 O9 1.18(2) .
C31 O9 1.38(2) 7_565
C31 N5 1.38(2) .
C32 N5 1.578(19) .
C32 H32A 0.9600 .
C32 H32B 0.9601 .
C32 H32C 0.9602 .
C33 N5 1.42(2) .
C33 C33 1.57(5) 7_565
C33 H33A 0.9599 .
C33 H33B 0.9599 .
C33 H33C 0.9600 .
N1 N2 1.244(10) .
N3 N4 1.198(13) .
N5 C31 1.38(2) 7_565
N5 C33 1.42(2) 7_565
N5 C32 1.578(19) 7_565
O1 H1 0.8300 .
O2 H2 0.8300 .
O8 Yb1 2.376(7) 6_557
O9 O9 0.47(4) 7_565
O9 C31 1.38(2) 7_565
O1W H1WA 0.8497 .
O1W H1WB 0.8509 .
O2W H2WA 0.8502 .
O2W H2WB 0.8502 .
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_4
O5 Yb2 Cl1 Cl1 -52.8(5) 7_565 7_565
O5 Yb2 Cl1 Cl1 -116.6(6) . 7_565
O4 Yb2 Cl1 Cl1 123.5(3) . 7_565
O4 Yb2 Cl1 Cl1 50.1(3) 7_565 7_565
O7 Yb2 Cl1 Cl1 119.3(6) . 7_565
O5A Yb2 Cl1 Cl1 -139.9(5) . 7_565
O5A Yb2 Cl1 Cl1 -40.6(4) 7_565 7_565
O8 Yb2 Cl1 Cl1 -119.5(6) . 7_565
C30 Yb2 Cl1 Cl1 179.0(15) . 7_565
C26 Yb2 Cl1 Cl1 -113.7(3) . 7_565
O1 C1 C2 C3 175.5(9) . .
C6 C1 C2 C3 -5.7(12) . .
O1 C1 C2 C27 2.1(13) . .
C6 C1 C2 C27 -179.1(8) . .
C1 C2 C3 C4 1.1(12) . .
C27 C2 C3 C4 174.4(8) . .
C2 C3 C4 C5 3.2(12) . .
C2 C3 C4 N1 -175.2(7) . .
C3 C4 C5 C6 -2.6(12) . .
N1 C4 C5 C6 175.4(8) . .
C4 C5 C6 C1 -2.0(13) . .
C4 C5 C6 C28 -176.5(8) . .
O1 C1 C6 C5 -175.0(9) . .
C2 C1 C6 C5 6.2(13) . .
O1 C1 C6 C28 -0.3(13) . .
C2 C1 C6 C28 -179.1(8) . .
C12 C7 C8 C9 0.5(19) . .
N2 C7 C8 C9 -179.2(12) . .
C7 C8 C9 C10 -1(2) . .
C8 C9 C10 C11 1(3) . .
C9 C10 C11 C12 1(3) . .
C9 C10 C11 C13 -179.8(16) . .
C8 C7 C12 C11 0.7(17) . .
N2 C7 C12 C11 -179.5(10) . .
C10 C11 C12 C7 -1(2) . .
C13 C11 C12 C7 179.1(12) . .
C10 C11 C13 O3 -6(2) . .
C12 C11 C13 O3 173.9(13) . .
C10 C11 C13 O4 -179.8(17) . .
C12 C11 C13 O4 0(2) . .
O2 C14 C15 C16 -178.7(9) . .
C19 C14 C15 C16 1.0(14) . .
O2 C14 C15 C28 2.6(14) . .
C19 C14 C15 C28 -177.7(8) . .
C14 C15 C16 C17 -2.5(13) . .
C28 C15 C16 C17 176.2(8) . .
C15 C16 C17 C18 3.4(14) . .
C15 C16 C17 N3 -178.7(9) . .
C16 C17 C18 C19 -2.6(16) . .
N3 C17 C18 C19 179.2(10) . .
C17 C18 C19 C14 1.0(16) . .
C17 C18 C19 C29 -173.3(10) . .
O2 C14 C19 C18 179.5(9) . .
C15 C14 C19 C18 -0.2(15) . .
O2 C14 C19 C29 -6.4(14) . .
C15 C14 C19 C29 173.9(9) . .
N4 C20 C21 C22 178.5(16) . .
C25 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C20 C21 C22 C26 177.5(17) . .
C21 C22 C23 C24 0.0 . .
C26 C22 C23 C24 -177.3(18) . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C20 0.0 . .
N4 C20 C25 C24 -178.5(16) . .
C21 C20 C25 C24 0.0 . .
C23 C22 C26 O5 -167.6(15) . .
C21 C22 C26 O5 15(2) . .
C23 C22 C26 O6 2(2) . .
C21 C22 C26 O6 -174.9(14) . .
C23 C22 C26 Yb2 -152.8(11) . .
C21 C22 C26 Yb2 30(2) . .
O5 Yb2 C26 O5 -95(2) 7_565 .
O4 Yb2 C26 O5 47(2) . .
O4 Yb2 C26 O5 -54(3) 7_565 .
Cl1 Yb2 C26 O5 -40(2) 7_565 .
Cl1 Yb2 C26 O5 -10(2) . .
O7 Yb2 C26 O5 142(2) . .
O5A Yb2 C26 O5 83(2) . .
O5A Yb2 C26 O5 -118(2) 7_565 .
O8 Yb2 C26 O5 167(2) . .
C30 Yb2 C26 O5 155(2) . .
O5 Yb2 C26 O6 78.6(12) 7_565 .
O5 Yb2 C26 O6 173(3) . .
O4 Yb2 C26 O6 -139.3(11) . .
O4 Yb2 C26 O6 119.2(12) 7_565 .
Cl1 Yb2 C26 O6 133.7(12) 7_565 .
Cl1 Yb2 C26 O6 163.7(13) . .
O7 Yb2 C26 O6 -45.1(13) . .
O5A Yb2 C26 O6 -103.6(15) . .
O5A Yb2 C26 O6 55.5(12) 7_565 .
O8 Yb2 C26 O6 -19.5(11) . .
C30 Yb2 C26 O6 -31.7(12) . .
O5 Yb2 C26 C22 -123.8(18) 7_565 .
O5 Yb2 C26 C22 -29(2) . .
O4 Yb2 C26 C22 18.3(18) . .
O4 Yb2 C26 C22 -83(2) 7_565 .
Cl1 Yb2 C26 C22 -68.6(18) 7_565 .
Cl1 Yb2 C26 C22 -38.7(17) . .
O7 Yb2 C26 C22 112.6(17) . .
O5A Yb2 C26 C22 54.1(19) . .
O5A Yb2 C26 C22 -146.8(18) 7_565 .
O8 Yb2 C26 C22 138.2(18) . .
C30 Yb2 C26 C22 126.0(17) . .
O6 C26 O5 Yb2 -8(3) . .
C22 C26 O5 Yb2 160.9(14) . .
O5 Yb2 O5 C26 77(2) 7_565 .
O4 Yb2 O5 C26 -136(2) . .
O4 Yb2 O5 C26 145.5(18) 7_565 .
Cl1 Yb2 O5 C26 139(2) 7_565 .
Cl1 Yb2 O5 C26 169(2) . .
O7 Yb2 O5 C26 -46(2) . .
O5A Yb2 O5 C26 -66(2) . .
O5A Yb2 O5 C26 60(2) 7_565 .
O8 Yb2 O5 C26 -12(2) . .
C30 Yb2 O5 C26 -27(2) . .
O5 C26 O6 Yb1 24(5) . 6_557
C22 C26 O6 Yb1 -145(3) . 6_557
Yb2 C26 O6 Yb1 21(3) . 6_557
C25A C20A C21A C22A 0.0 . .
N4 C20A C21A C22A -172.8(15) . .
C20A C21A C22A C23A 0.0 . .
C20A C21A C22A C26A 170(2) . .
C21A C22A C23A C24A 0.0 . .
C26A C22A C23A C24A -170(2) . .
C22A C23A C24A C25A 0.0 . .
C23A C24A C25A C20A 0.0 . .
C21A C20A C25A C24A 0.0 . .
N4 C20A C25A C24A 170.7(19) . .
C23A C22A C26A O5A -178(2) . .
C21A C22A C26A O5A 12(3) . .
C23A C22A C26A O6A -4(3) . .
C21A C22A C26A O6A -173.8(18) . .
O6A C26A O5A Yb2 42(5) . .
C22A C26A O5A Yb2 -143.3(19) . .
O5 Yb2 O5A C26A 44(3) 7_565 .
O5 Yb2 O5A C26A 76(3) . .
O4 Yb2 O5A C26A -171(3) . .
O4 Yb2 O5A C26A 159(2) 7_565 .
Cl1 Yb2 O5A C26A 102(3) 7_565 .
Cl1 Yb2 O5A C26A 123(3) . .
O7 Yb2 O5A C26A -88(3) . .
O5A Yb2 O5A C26A 21(3) 7_565 .
O8 Yb2 O5A C26A -46(3) . .
C30 Yb2 O5A C26A -67(3) . .
C26 Yb2 O5A C26A 42(3) . .
O5A C26A O6A Yb1 -41(5) . 6_557
C22A C26A O6A Yb1 144.6(19) . 6_557
C1 C2 C27 C2 89.1(11) . 7_575
C3 C2 C27 C2 -84.1(12) . 7_575
C16 C15 C28 C6 -85.6(10) . .
C14 C15 C28 C6 93.1(10) . .
C5 C6 C28 C15 88.2(11) . .
C1 C6 C28 C15 -86.4(10) . .
C18 C19 C29 C19 81.7(15) . 7_575
C14 C19 C29 C19 -92.4(16) . 7_575
O5 Yb2 C30 O7 146.6(5) 7_565 .
O5 Yb2 C30 O7 -146.6(5) . .
O4 Yb2 C30 O7 -37.9(3) . .
O4 Yb2 C30 O7 37.9(3) 7_565 .
Cl1 Yb2 C30 O7 89.0(14) 7_565 .
Cl1 Yb2 C30 O7 -89.0(14) . .
O5A Yb2 C30 O7 -129.2(4) . .
O5A Yb2 C30 O7 129.2(4) 7_565 .
O8 Yb2 C30 O7 180.000(5) . .
C26 Yb2 C30 O7 -153.5(3) . .
O5 Yb2 C30 O8 -33.4(5) 7_565 .
O5 Yb2 C30 O8 33.4(5) . .
O4 Yb2 C30 O8 142.1(3) . .
O4 Yb2 C30 O8 -142.1(3) 7_565 .
Cl1 Yb2 C30 O8 -91.0(14) 7_565 .
Cl1 Yb2 C30 O8 91.0(14) . .
O7 Yb2 C30 O8 180.000(4) . .
O5A Yb2 C30 O8 50.8(4) . .
O5A Yb2 C30 O8 -50.8(4) 7_565 .
C26 Yb2 C30 O8 26.5(3) . .
C3 C4 N1 N2 176.5(7) . .
C5 C4 N1 N2 -1.7(12) . .
C4 N1 N2 C7 -178.0(7) . .
C12 C7 N2 N1 174.3(9) . .
C8 C7 N2 N1 -6.0(14) . .
C18 C17 N3 N4 -174.9(11) . .
C16 C17 N3 N4 7.0(16) . .
C17 N3 N4 C20 -175.3(12) . .
C17 N3 N4 C20A 175.2(11) . .
C21 C20 N4 N3 176.7(11) . .
C25 C20 N4 N3 -4.8(18) . .
C21 C20 N4 C20A -142(5) . .
C25 C20 N4 C20A 37(4) . .
C21A C20A N4 N3 -168.2(12) . .
C25A C20A N4 N3 20.2(18) . .
C21A C20A N4 C20 51(4) . .
C25A C20A N4 C20 -121(5) . .
O9 C31 N5 C31 48.2(19) . 7_565
O9 C31 N5 C31 33.3(13) 7_565 7_565
C31 C31 N5 C33 -129.0(11) 7_565 7_565
O9 C31 N5 C33 -81(2) . 7_565
O9 C31 N5 C33 -95.7(15) 7_565 7_565
C31 C31 N5 C33 -63.1(13) 7_565 .
O9 C31 N5 C33 -15(2) . .
O9 C31 N5 C33 -29.8(19) 7_565 .
C31 C31 N5 C32 65(2) 7_565 7_565
O9 C31 N5 C32 113(3) . 7_565
O9 C31 N5 C32 98(2) 7_565 7_565
C31 C31 N5 C32 148.2(14) 7_565 .
O9 C31 N5 C32 -163.6(18) . .
O9 C31 N5 C32 -178.4(14) 7_565 .
C33 C33 N5 C31 -120.6(10) 7_565 7_565
C33 C33 N5 C31 -81.1(12) 7_565 .
C33 C33 N5 C32 123.4(11) 7_565 7_565
C33 C33 N5 C32 67.4(12) 7_565 .
O4 C13 O3 Yb1 5(3) . .
C11 C13 O3 Yb1 -168.8(13) . .
O6A Yb1 O3 C13 -108(2) 6_657 .
O6A Yb1 O3 C13 7(3) 4_556 .
O3 Yb1 O3 C13 53(2) 7_565 .
O9 Yb1 O3 C13 128(2) 7_565 .
O9 Yb1 O3 C13 138(2) . .
O6 Yb1 O3 C13 -90(2) 6_657 .
O6 Yb1 O3 C13 -50(2) 4_556 .
O8 Yb1 O3 C13 -174(2) 6_657 .
O7 Yb1 O3 C13 -25(2) . .
Yb2 Yb1 O3 C13 -8(2) . .
O3 C13 O4 Yb2 10(3) . .
C11 C13 O4 Yb2 -175.9(11) . .
O5 Yb2 O4 C13 -165.8(17) 7_565 .
O5 Yb2 O4 C13 137.0(18) . .
O4 Yb2 O4 C13 -78.4(18) 7_565 .
Cl1 Yb2 O4 C13 -145.2(18) 7_565 .
Cl1 Yb2 O4 C13 -172.2(19) . .
O7 Yb2 O4 C13 5.6(17) . .
O5A Yb2 O4 C13 110.8(18) . .
O5A Yb2 O4 C13 -111(2) 7_565 .
O8 Yb2 O4 C13 41.2(19) . .
C30 Yb2 O4 C13 21.7(18) . .
C26 Yb2 O4 C13 125.5(17) . .
O8 C30 O7 Yb2 0.000(5) . .
O8 C30 O7 Yb1 180.000(5) . .
Yb2 C30 O7 Yb1 180.000(6) . .
O5 Yb2 O7 C30 -43.7(5) 7_565 .
O5 Yb2 O7 C30 43.7(5) . .
O4 Yb2 O7 C30 142.8(3) . .
O4 Yb2 O7 C30 -142.8(3) 7_565 .
Cl1 Yb2 O7 C30 -146.7(6) 7_565 .
Cl1 Yb2 O7 C30 146.7(6) . .
O5A Yb2 O7 C30 53.4(4) . .
O5A Yb2 O7 C30 -53.4(4) 7_565 .
O8 Yb2 O7 C30 0.000(4) . .
C26 Yb2 O7 C30 30.9(4) . .
O5 Yb2 O7 Yb1 136.3(5) 7_565 .
O5 Yb2 O7 Yb1 -136.3(5) . .
O4 Yb2 O7 Yb1 -37.2(3) . .
O4 Yb2 O7 Yb1 37.2(3) 7_565 .
Cl1 Yb2 O7 Yb1 33.3(6) 7_565 .
Cl1 Yb2 O7 Yb1 -33.3(6) . .
O5A Yb2 O7 Yb1 -126.6(4) . .
O5A Yb2 O7 Yb1 126.6(4) 7_565 .
O8 Yb2 O7 Yb1 180.000(3) . .
C30 Yb2 O7 Yb1 180.000(5) . .
C26 Yb2 O7 Yb1 -149.1(4) . .
O6A Yb1 O7 C30 -54.2(4) 6_657 .
O6A Yb1 O7 C30 54.2(4) 4_556 .
O3 Yb1 O7 C30 139.8(3) 7_565 .
O3 Yb1 O7 C30 -139.8(3) . .
O9 Yb1 O7 C30 169.5(9) 7_565 .
O9 Yb1 O7 C30 -169.5(9) . .
O6 Yb1 O7 C30 -25.2(4) 6_657 .
O6 Yb1 O7 C30 25.2(4) 4_556 .
O8 Yb1 O7 C30 0.000(7) 6_657 .
Yb2 Yb1 O7 C30 180.000(8) . .
O6A Yb1 O7 Yb2 125.8(4) 6_657 .
O6A Yb1 O7 Yb2 -125.8(4) 4_556 .
O3 Yb1 O7 Yb2 -40.2(3) 7_565 .
O3 Yb1 O7 Yb2 40.2(3) . .
O9 Yb1 O7 Yb2 -10.5(9) 7_565 .
O9 Yb1 O7 Yb2 10.5(9) . .
O6 Yb1 O7 Yb2 154.8(4) 6_657 .
O6 Yb1 O7 Yb2 -154.8(4) 4_556 .
O8 Yb1 O7 Yb2 180.0 6_657 .
O7 C30 O8 Yb1 180.000(5) . 6_557
Yb2 C30 O8 Yb1 180.000(5) . 6_557
O7 C30 O8 Yb2 0.000(5) . .
O5 Yb2 O8 C30 149.1(5) 7_565 .
O5 Yb2 O8 C30 -149.1(5) . .
O4 Yb2 O8 C30 -45.9(3) . .
O4 Yb2 O8 C30 45.9(3) 7_565 .
Cl1 Yb2 O8 C30 146.5(6) 7_565 .
Cl1 Yb2 O8 C30 -146.5(6) . .
O7 Yb2 O8 C30 0.000(4) . .
O5A Yb2 O8 C30 -125.6(5) . .
O5A Yb2 O8 C30 125.6(5) 7_565 .
C26 Yb2 O8 C30 -152.5(3) . .
O5 Yb2 O8 Yb1 -30.9(5) 7_565 6_557
O5 Yb2 O8 Yb1 30.9(5) . 6_557
O4 Yb2 O8 Yb1 134.1(3) . 6_557
O4 Yb2 O8 Yb1 -134.1(3) 7_565 6_557
Cl1 Yb2 O8 Yb1 -33.5(6) 7_565 6_557
Cl1 Yb2 O8 Yb1 33.5(6) . 6_557
O7 Yb2 O8 Yb1 180.000(2) . 6_557
O5A Yb2 O8 Yb1 54.4(5) . 6_557
O5A Yb2 O8 Yb1 -54.4(5) 7_565 6_557
C30 Yb2 O8 Yb1 180.000(4) . 6_557
C26 Yb2 O8 Yb1 27.5(3) . 6_557
C31 C31 O9 O9 0.00(2) 7_565 7_565
N5 C31 O9 O9 -45.3(17) . 7_565
O9 C31 O9 C31 0.00(3) 7_565 7_565
N5 C31 O9 C31 -45.3(17) . 7_565
C31 C31 O9 Yb1 -96.2(19) 7_565 .
O9 C31 O9 Yb1 -96.2(19) 7_565 .
N5 C31 O9 Yb1 -141.5(16) . .
O6A Yb1 O9 O9 155.1(4) 6_657 7_565
O6A Yb1 O9 O9 27.6(5) 4_556 7_565
O3 Yb1 O9 O9 -49.3(3) 7_565 7_565
O3 Yb1 O9 O9 -128.7(3) . 7_565
O6 Yb1 O9 O9 132.3(6) 6_657 7_565
O6 Yb1 O9 O9 58.5(8) 4_556 7_565
O8 Yb1 O9 O9 88.06(17) 6_657 7_565
O7 Yb1 O9 O9 -98.7(8) . 7_565
Yb2 Yb1 O9 O9 -93.7(3) . 7_565
O6A Yb1 O9 C31 -100(2) 6_657 .
O6A Yb1 O9 C31 132(2) 4_556 .
O3 Yb1 O9 C31 55(2) 7_565 .
O3 Yb1 O9 C31 -24(2) . .
O9 Yb1 O9 C31 105(2) 7_565 .
O6 Yb1 O9 C31 -123.1(19) 6_657 .
O6 Yb1 O9 C31 163.1(18) 4_556 .
O8 Yb1 O9 C31 -167(2) 6_657 .
O7 Yb1 O9 C31 6(3) . .
Yb2 Yb1 O9 C31 11(3) . .
O6A Yb1 O9 C31 -161.3(13) 6_657 7_565
O6A Yb1 O9 C31 71.2(13) 4_556 7_565
O3 Yb1 O9 C31 -5.7(13) 7_565 7_565
O3 Yb1 O9 C31 -85.1(13) . 7_565
O9 Yb1 O9 C31 43.6(13) 7_565 7_565
O6 Yb1 O9 C31 175.9(11) 6_657 7_565
O6 Yb1 O9 C31 102.1(11) 4_556 7_565
O8 Yb1 O9 C31 131.7(14) 6_657 7_565
O7 Yb1 O9 C31 -55(2) . 7_565
Yb2 Yb1 O9 C31 -50.1(16) . 7_565
