#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/51/7215119.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_7215119
loop_
_publ_author_name
'Sanguineti, Alessandro'
'Monguzzi, Angelo'
'Vaccaro, Gianfranco'
'Meinardi, Franco'
'Ronchi, Elisabetta'
'Moret, Massimo'
'Cosentino, Ugo'
'Moro, Giorgio'
'Simonutti, Roberto'
'Mauri, Michele'
'Tubino, Riccardo'
'Beverina, Luca'
_publ_section_title
;
 NIR emitting ytterbium chelates for colourless luminescent solar
 concentrators.
;
_journal_issue                   18
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              6452
_journal_page_last               6455
_journal_paper_doi               10.1039/c2cp40791d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C42 H32 N11 O6 Yb), 5(C7 H8)'
_chemical_formula_sum            'C119 H104 N22 O12 Yb2'
_chemical_formula_weight         2380.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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 & Rigaku CrystalClear-SM Expert 2.0 r4'
_cell_angle_alpha                104.3437(11)
_cell_angle_beta                 104.5929(10)
_cell_angle_gamma                99.8816(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7550(4)
_cell_length_b                   13.8809(5)
_cell_length_c                   16.4661(6)
_cell_measurement_reflns_used    13900
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.7
_cell_volume                     2646.82(16)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'ORTEP-3 Version 2.02'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2008
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Curved image plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
scan:
Number of images: 37
Slice: 20.0000 - 170.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 30.0000
Phi: 90.0000
XTD: 127.4000
2theta: -0.0303
scan:
Number of images: 33
Slice: 53.0000 - 188.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 270.0000
XTD: 127.4000
2theta: -0.0303

;
_diffrn_measurement_device       'Crystal Goniometer'
_diffrn_measurement_device_type  'Rigaku RAXIS II'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29486
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.41
_diffrn_source_current           35.0
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0299
_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)+(0.0058P)²+1.8452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                10846
_reflns_number_total             11252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cp40791d.txt
_cod_data_source_block           bever1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215119
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
Yb Yb 0.647823(8) 0.175221(8) 0.324386(7) 0.01890(4) Uani 1 1 d .
O1A O 0.82048(13) 0.17686(15) 0.30602(12) 0.0236(4) Uani 1 1 d .
O2A O 0.75191(14) 0.14493(15) 0.44971(12) 0.0258(4) Uani 1 1 d .
N1A N 1.01163(16) 0.19149(18) 0.34862(15) 0.0240(5) Uani 1 1 d .
N2A N 1.09326(17) 0.17693(19) 0.41785(15) 0.0281(5) Uani 1 1 d .
N3A N 0.85125(17) 0.13411(18) 0.48391(15) 0.0252(5) Uani 1 1 d .
C1A C 0.90834(19) 0.17432(19) 0.35934(17) 0.0214(5) Uani 1 1 d .
C2A C 0.92478(19) 0.1498(2) 0.44148(17) 0.0222(5) Uani 1 1 d .
C3A C 1.0423(2) 0.1522(2) 0.47174(18) 0.0276(6) Uani 1 1 d .
C4A C 1.1044(2) 0.1340(3) 0.5541(2) 0.0358(7) Uani 1 1 d .
H4A1 H 1.0952 0.0600 0.5442 0.054 Uiso 1 1 calc R
H4A2 H 1.0749 0.1622 0.6018 0.054 Uiso 1 1 calc R
H4A3 H 1.1841 0.1678 0.5703 0.054 Uiso 1 1 calc R
C5A C 1.0449(2) 0.2252(2) 0.28233(18) 0.0257(6) Uani 1 1 d .
C6A C 0.9871(2) 0.2857(2) 0.24164(19) 0.0288(6) Uani 1 1 d .
H6A H 0.9239 0.3029 0.2565 0.035 Uiso 1 1 calc R
C7A C 1.0234(2) 0.3205(3) 0.1790(2) 0.0356(7) Uani 1 1 d .
H7A H 0.9841 0.3612 0.1503 0.043 Uiso 1 1 calc R
C8A C 1.1163(2) 0.2968(3) 0.1577(2) 0.0382(7) Uani 1 1 d .
H8A H 1.1405 0.3213 0.1148 0.046 Uiso 1 1 calc R
C9A C 1.1733(2) 0.2375(3) 0.1990(2) 0.0385(8) Uani 1 1 d .
H9A H 1.2375 0.2220 0.1849 0.046 Uiso 1 1 calc R
C10A C 1.1378(2) 0.2004(2) 0.2609(2) 0.0332(7) Uani 1 1 d .
H10A H 1.1764 0.1585 0.2884 0.040 Uiso 1 1 calc R
O1B O 0.62370(13) 0.11870(14) 0.17661(11) 0.0219(4) Uani 1 1 d .
O2B O 0.48480(14) 0.21681(15) 0.26320(12) 0.0260(4) Uani 1 1 d .
N1B N 0.57634(17) 0.14111(18) 0.03773(15) 0.0253(5) Uani 1 1 d .
N2B N 0.49680(18) 0.1815(2) -0.01271(15) 0.0304(5) Uani 1 1 d .
N3B N 0.43845(17) 0.23290(18) 0.18944(15) 0.0264(5) Uani 1 1 d .
C1B C 0.56801(19) 0.1514(2) 0.12031(17) 0.0217(5) Uani 1 1 d .
C2B C 0.4798(2) 0.2044(2) 0.12446(17) 0.0235(6) Uani 1 1 d .
C3B C 0.4405(2) 0.2167(2) 0.03833(19) 0.0303(6) Uani 1 1 d .
C4B C 0.3470(3) 0.2639(3) 0.0081(2) 0.0438(8) Uani 1 1 d .
H4B1 H 0.3484 0.2770 -0.0475 0.066 Uiso 1 1 calc R
H4B2 H 0.3557 0.3287 0.0528 0.066 Uiso 1 1 calc R
H4B3 H 0.2754 0.2168 -0.0010 0.066 Uiso 1 1 calc R
C5B C 0.6516(2) 0.0979(2) -0.00118(18) 0.0260(6) Uani 1 1 d .
C6B C 0.7541(2) 0.0938(3) 0.0521(2) 0.0342(7) Uani 1 1 d .
H6B H 0.7738 0.1195 0.1145 0.041 Uiso 1 1 calc R
C7B C 0.8267(3) 0.0514(3) 0.0123(2) 0.0409(8) Uani 1 1 d .
H7B H 0.8970 0.0492 0.0478 0.049 Uiso 1 1 calc R
C8B C 0.7978(3) 0.0124(2) -0.0784(2) 0.0409(8) Uani 1 1 d .
H8B H 0.8471 -0.0180 -0.1049 0.049 Uiso 1 1 calc R
C9B C 0.6970(3) 0.0180(3) -0.1301(2) 0.0426(8) Uani 1 1 d .
H9B H 0.6778 -0.0076 -0.1924 0.051 Uiso 1 1 calc R
C10B C 0.6236(2) 0.0605(2) -0.0924(2) 0.0347(7) Uani 1 1 d .
H10B H 0.5544 0.0640 -0.1287 0.042 Uiso 1 1 calc R
O1C O 0.71120(14) 0.32628(14) 0.29781(12) 0.0245(4) Uani 1 1 d .
O2C O 0.63823(15) 0.29744(15) 0.44232(13) 0.0280(4) Uani 1 1 d .
N1C N 0.72066(18) 0.49763(17) 0.30840(15) 0.0253(5) Uani 1 1 d .
N2C N 0.70205(18) 0.58427(18) 0.36401(16) 0.0289(5) Uani 1 1 d .
N3C N 0.63501(17) 0.39336(17) 0.46278(15) 0.0248(5) Uani 1 1 d .
C1C C 0.69881(19) 0.4121(2) 0.33413(18) 0.0229(5) Uani 1 1 d .
C2C C 0.6620(2) 0.4454(2) 0.41060(18) 0.0245(6) Uani 1 1 d .
C3C C 0.6670(2) 0.5530(2) 0.42345(19) 0.0273(6) Uani 1 1 d .
C4C C 0.6374(2) 0.6232(2) 0.4931(2) 0.0341(7) Uani 1 1 d .
H4C1 H 0.6528 0.6928 0.4882 0.051 Uiso 1 1 calc R
H4C2 H 0.6820 0.6234 0.5511 0.051 Uiso 1 1 calc R
H4C3 H 0.5577 0.5997 0.4860 0.051 Uiso 1 1 calc R
C5C C 0.7575(2) 0.5083(2) 0.23570(18) 0.0251(6) Uani 1 1 d .
C6C C 0.7411(2) 0.4232(2) 0.1644(2) 0.0341(7) Uani 1 1 d .
H6C H 0.7069 0.3566 0.1641 0.041 Uiso 1 1 calc R
C7C C 0.7756(3) 0.4365(3) 0.0932(2) 0.0402(7) Uani 1 1 d .
H7C H 0.7648 0.3785 0.0442 0.048 Uiso 1 1 calc R
C8C C 0.8250(3) 0.5329(3) 0.0931(2) 0.0425(8) Uani 1 1 d .
H8C H 0.8484 0.5413 0.0444 0.051 Uiso 1 1 calc R
C9C C 0.8403(3) 0.6169(3) 0.1640(2) 0.0420(8) Uani 1 1 d .
H9C H 0.8738 0.6834 0.1637 0.050 Uiso 1 1 calc R
C10C C 0.8073(2) 0.6056(2) 0.2361(2) 0.0348(7) Uani 1 1 d .
H10C H 0.8188 0.6638 0.2852 0.042 Uiso 1 1 calc R
N4 N 0.62635(16) -0.01394(17) 0.28854(14) 0.0225(5) Uani 1 1 d .
N5 N 0.49574(16) 0.08425(17) 0.36731(14) 0.0217(5) Uani 1 1 d .
C11 C 0.6878(2) -0.0631(2) 0.24695(18) 0.0248(6) Uani 1 1 d .
H11 H 0.7329 -0.0271 0.2207 0.030 Uiso 1 1 calc R
C12 C 0.6888(2) -0.1649(2) 0.24019(19) 0.0282(6) Uani 1 1 d .
H12 H 0.7350 -0.1967 0.2108 0.034 Uiso 1 1 calc R
C13 C 0.6227(2) -0.2191(2) 0.27623(19) 0.0285(6) Uani 1 1 d .
H13 H 0.6233 -0.2884 0.2725 0.034 Uiso 1 1 calc R
C14 C 0.5539(2) -0.1711(2) 0.31870(18) 0.0252(6) Uani 1 1 d .
C15 C 0.4799(2) -0.2227(2) 0.35539(19) 0.0311(6) Uani 1 1 d .
H15 H 0.4786 -0.2917 0.3543 0.037 Uiso 1 1 calc R
C16 C 0.4110(2) -0.1743(2) 0.39193(19) 0.0305(6) Uani 1 1 d .
H16 H 0.3618 -0.2102 0.4154 0.037 Uiso 1 1 calc R
C17 C 0.4117(2) -0.0707(2) 0.39547(17) 0.0252(6) Uani 1 1 d .
C18 C 0.3387(2) -0.0184(2) 0.42842(18) 0.0294(6) Uani 1 1 d .
H18 H 0.2864 -0.0520 0.4509 0.035 Uiso 1 1 calc R
C19 C 0.3429(2) 0.0803(2) 0.42806(18) 0.0287(6) Uani 1 1 d .
H19 H 0.2916 0.1150 0.4478 0.034 Uiso 1 1 calc R
C20 C 0.4243(2) 0.1302(2) 0.39804(18) 0.0267(6) Uani 1 1 d .
H20 H 0.4283 0.1997 0.3998 0.032 Uiso 1 1 calc R
C21 C 0.48810(19) -0.0156(2) 0.36362(17) 0.0224(5) Uani 1 1 d .
C22 C 0.55920(19) -0.0673(2) 0.32335(17) 0.0217(5) Uani 1 1 d .
C23 C 0.43921(19) 0.49063(19) 0.2189(2) 0.0652(13) Uani 1 1 d GU
H23 H 0.5012 0.4623 0.2154 0.078 Uiso 1 1 calc R
C24 C 0.3862(2) 0.47767(19) 0.28097(18) 0.0711(14) Uani 1 1 d GU
H24 H 0.4120 0.4404 0.3199 0.085 Uiso 1 1 calc R
C25 C 0.2955(2) 0.5192(2) 0.28609(17) 0.0736(14) Uani 1 1 d GU
H25 H 0.2593 0.5103 0.3285 0.088 Uiso 1 1 calc R
C26 C 0.25778(19) 0.5737(2) 0.22912(19) 0.0661(12) Uani 1 1 d GU
H26 H 0.1958 0.6020 0.2326 0.079 Uiso 1 1 calc R
C27 C 0.3108(2) 0.58663(19) 0.16704(17) 0.0618(11) Uani 1 1 d GU
H27 H 0.2850 0.6239 0.1281 0.074 Uiso 1 1 calc R
C28 C 0.4015(2) 0.5451(2) 0.16192(16) 0.0663(12) Uani 1 1 d GU
C29 C 0.4611(4) 0.5608(5) 0.0971(3) 0.0875(17) Uani 1 1 d U
H29A H 0.5358 0.5489 0.1156 0.131 Uiso 1 1 calc R
H29B H 0.4680 0.6313 0.0945 0.131 Uiso 1 1 calc R
H29C H 0.4187 0.5125 0.0388 0.131 Uiso 1 1 calc R
C30 C 0.10432(15) 0.81719(17) 0.22617(13) 0.0448(8) Uani 1 1 d GU
H30 H 0.1622 0.7864 0.2474 0.054 Uiso 1 1 calc R
C31 C 0.06453(17) 0.87960(18) 0.28510(9) 0.0492(9) Uani 1 1 d GU
H31 H 0.0952 0.8914 0.3466 0.059 Uiso 1 1 calc R
C32 C -0.02010(17) 0.92471(16) 0.25400(12) 0.0414(8) Uani 1 1 d GU
H32 H -0.0473 0.9674 0.2943 0.050 Uiso 1 1 calc R
C33 C -0.06494(15) 0.90742(16) 0.16396(13) 0.0403(7) Uani 1 1 d GU
H33 H -0.1228 0.9382 0.1427 0.048 Uiso 1 1 calc R
C34 C -0.02516(15) 0.84501(16) 0.10503(10) 0.0353(7) Uani 1 1 d GU
H34 H -0.0558 0.8332 0.0435 0.042 Uiso 1 1 calc R
C35 C 0.05947(15) 0.79989(15) 0.13613(12) 0.0352(7) Uani 1 1 d GU
C36 C 0.1027(3) 0.7318(3) 0.0720(2) 0.0505(9) Uani 1 1 d U
H36A H 0.1839 0.7571 0.0876 0.076 Uiso 1 1 calc R
H36B H 0.0673 0.7328 0.0121 0.076 Uiso 1 1 calc R
H36C H 0.0847 0.6613 0.0747 0.076 Uiso 1 1 calc R
C37 C 0.0719(3) 0.4603(3) 0.4594(3) 0.0536(10) Uani 1 1 d U
H37 H 0.1217 0.4326 0.4316 0.064 Uiso 1 1 calc R
C38 C 0.0348(3) 0.5427(3) 0.4396(3) 0.0532(10) Uani 1 1 d U
H38 H 0.0581 0.5721 0.3987 0.068 Uiso 0.50 1 d P
C39 C -0.0378(3) 0.5812(3) 0.4818(3) 0.0544(10) Uani 1 1 d U
H39 H -0.0641 0.6377 0.4695 0.065 Uiso 1 1 calc R
C40 C 0.0737(7) 0.5906(8) 0.3783(6) 0.071(2) Uani 0.50 1 d PU
H40A H 0.0303 0.6400 0.3659 0.106 Uiso 0.50 1 calc PR
H40B H 0.0635 0.5374 0.3233 0.106 Uiso 0.50 1 calc PR
H40C H 0.1531 0.6263 0.4052 0.106 Uiso 0.50 1 calc PR
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
O2C Yb O1B 148.83(7) .
O2C Yb O1A 117.60(6) .
O1B Yb O1A 72.01(6) .
O2C Yb O1C 76.99(7) .
O1B Yb O1C 78.69(6) .
O1A Yb O1C 72.03(6) .
O2C Yb O2B 78.76(7) .
O1B Yb O2B 76.97(6) .
O1A Yb O2B 139.49(7) .
O1C Yb O2B 76.92(6) .
O2C Yb O2A 73.82(7) .
O1B Yb O2A 135.80(6) .
O1A Yb O2A 75.31(6) .
O1C Yb O2A 118.04(6) .
O2B Yb O2A 143.92(7) .
O2C Yb N5 76.87(7) .
O1B Yb N5 113.04(6) .
O1A Yb N5 145.14(7) .
O1C Yb N5 142.30(7) .
O2B Yb N5 71.69(7) .
O2A Yb N5 79.51(6) .
O2C Yb N4 133.39(7) .
O1B Yb N4 74.81(7) .
O1A Yb N4 83.76(7) .
O1C Yb N4 148.52(7) .
O2B Yb N4 112.61(7) .
O2A Yb N4 72.79(7) .
N5 Yb N4 65.84(7) .
C1A O1A Yb 128.93(17) .
N3A O2A Yb 139.91(16) .
C1A N1A C5A 128.7(2) .
C1A N1A N2A 111.8(2) .
C5A N1A N2A 119.5(2) .
C3A N2A N1A 107.0(2) .
O2A N3A C2A 116.7(2) .
O1A C1A N1A 125.2(2) .
O1A C1A C2A 129.8(2) .
N1A C1A C2A 105.0(2) .
N3A C2A C3A 126.1(2) .
N3A C2A C1A 128.4(2) .
C3A C2A C1A 105.4(2) .
N2A C3A C2A 110.9(2) .
N2A C3A C4A 121.3(2) .
C2A C3A C4A 127.8(3) .
C6A C5A C10A 120.7(3) .
C6A C5A N1A 119.9(2) .
C10A C5A N1A 119.3(3) .
C7A C6A C5A 118.9(3) .
C6A C7A C8A 120.9(3) .
C9A C8A C7A 119.7(3) .
C8A C9A C10A 120.6(3) .
C9A C10A C5A 119.3(3) .
C1B O1B Yb 124.92(17) .
N3B O2B Yb 136.15(16) .
C1B N1B C5B 128.9(2) .
C1B N1B N2B 112.4(2) .
C5B N1B N2B 118.7(2) .
C3B N2B N1B 105.9(2) .
O2B N3B C2B 117.2(2) .
O1B C1B N1B 125.8(2) .
O1B C1B C2B 129.7(2) .
N1B C1B C2B 104.5(2) .
N3B C2B C3B 125.3(2) .
N3B C2B C1B 129.4(2) .
C3B C2B C1B 105.3(2) .
N2B C3B C2B 111.9(2) .
N2B C3B C4B 122.0(3) .
C2B C3B C4B 126.1(3) .
C10B C5B C6B 120.1(3) .
C10B C5B N1B 119.9(2) .
C6B C5B N1B 120.0(3) .
C7B C6B C5B 118.9(3) .
C8B C7B C6B 120.9(3) .
C9B C8B C7B 119.6(3) .
C8B C9B C10B 120.8(3) .
C9B C10B C5B 119.7(3) .
C1C O1C Yb 125.76(17) .
N3C O2C Yb 137.93(17) .
C1C N1C N2C 112.3(2) .
C1C N1C C5C 128.7(2) .
N2C N1C C5C 119.0(2) .
C3C N2C N1C 106.4(2) .
O2C N3C C2C 116.6(2) .
O1C C1C N1C 125.2(3) .
O1C C1C C2C 130.1(3) .
N1C C1C C2C 104.8(2) .
N3C C2C C3C 125.1(3) .
N3C C2C C1C 129.4(3) .
C3C C2C C1C 105.4(2) .
N2C C3C C2C 111.2(3) .
N2C C3C C4C 121.9(3) .
C2C C3C C4C 126.9(3) .
C6C C5C C10C 120.5(3) .
C6C C5C N1C 120.5(2) .
C10C C5C N1C 119.0(3) .
C5C C6C C7C 119.1(3) .
C8C C7C C6C 120.7(3) .
C9C C8C C7C 119.7(3) .
C8C C9C C10C 120.7(3) .
C5C C10C C9C 119.3(3) .
C11 N4 C22 118.0(2) .
C11 N4 Yb 123.38(18) .
C22 N4 Yb 118.06(17) .
C20 N5 C21 118.1(2) .
C20 N5 Yb 122.92(18) .
C21 N5 Yb 118.86(16) .
N4 C11 C12 123.0(3) .
C13 C12 C11 119.6(3) .
C12 C13 C14 119.5(3) .
C13 C14 C22 117.1(3) .
C13 C14 C15 123.1(3) .
C22 C14 C15 119.8(3) .
C16 C15 C14 120.8(3) .
C15 C16 C17 120.9(3) .
C18 C17 C21 116.9(3) .
C18 C17 C16 123.4(3) .
C21 C17 C16 119.7(3) .
C19 C18 C17 120.1(3) .
C18 C19 C20 119.1(3) .
N5 C20 C19 122.8(3) .
N5 C21 C17 122.9(2) .
N5 C21 C22 117.8(2) .
C17 C21 C22 119.3(2) .
N4 C22 C14 122.9(2) .
N4 C22 C21 117.7(2) .
C14 C22 C21 119.3(2) .
C24 C23 C28 120.0 .
C23 C24 C25 120.0 .
C26 C25 C24 120.0 .
C27 C26 C25 120.0 .
C26 C27 C28 120.0 .
C27 C28 C23 120.0 .
C27 C28 C29 120.6(3) .
C23 C28 C29 119.4(3) .
C31 C30 C35 120.0 .
C30 C31 C32 120.0 .
C31 C32 C33 120.0 .
C34 C33 C32 120.0 .
C33 C34 C35 120.0 .
C34 C35 C30 120.0 .
C34 C35 C36 120.02(19) .
C30 C35 C36 119.98(19) .
C39 C37 C38 120.8(4) 2_566
C37 C38 C39 117.8(4) .
C37 C38 C40 121.4(5) .
C39 C38 C40 120.7(5) .
C37 C39 C38 121.4(4) 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb O2C 2.285(2) .
Yb O1B 2.2859(18) .
Yb O1A 2.2942(17) .
Yb O1C 2.3005(18) .
Yb O2B 2.3057(17) .
Yb O2A 2.3321(18) .
Yb N5 2.480(2) .
Yb N4 2.494(2) .
O1A C1A 1.249(3) .
O2A N3A 1.301(3) .
N1A C1A 1.362(3) .
N1A C5A 1.417(4) .
N1A N2A 1.419(3) .
N2A C3A 1.301(4) .
N3A C2A 1.323(4) .
C1A C2A 1.449(4) .
C2A C3A 1.447(3) .
C3A C4A 1.493(4) .
C5A C6A 1.392(4) .
C5A C10A 1.392(4) .
C6A C7A 1.386(4) .
C7A C8A 1.386(4) .
C8A C9A 1.380(5) .
C9A C10A 1.387(4) .
O1B C1B 1.248(3) .
O2B N3B 1.301(3) .
N1B C1B 1.365(3) .
N1B C5B 1.417(4) .
N1B N2B 1.426(3) .
N2B C3B 1.297(4) .
N3B C2B 1.314(4) .
C1B C2B 1.452(4) .
C2B C3B 1.444(4) .
C3B C4B 1.493(4) .
C5B C10B 1.390(4) .
C5B C6B 1.398(4) .
C6B C7B 1.392(4) .
C7B C8B 1.383(5) .
C8B C9B 1.377(5) .
C9B C10B 1.382(5) .
O1C C1C 1.250(3) .
O2C N3C 1.301(3) .
N1C C1C 1.364(4) .
N1C N2C 1.415(3) .
N1C C5C 1.422(4) .
N2C C3C 1.308(4) .
N3C C2C 1.322(4) .
C1C C2C 1.450(4) .
C2C C3C 1.444(4) .
C3C C4C 1.483(4) .
C5C C6C 1.387(4) .
C5C C10C 1.387(4) .
C6C C7C 1.392(4) .
C7C C8C 1.379(5) .
C8C C9C 1.376(5) .
C9C C10C 1.391(5) .
N4 C11 1.331(3) .
N4 C22 1.360(3) .
N5 C20 1.329(3) .
N5 C21 1.357(3) .
C11 C12 1.393(4) .
C12 C13 1.373(4) .
C13 C14 1.407(4) .
C14 C22 1.414(4) .
C14 C15 1.428(4) .
C15 C16 1.361(4) .
C16 C17 1.424(4) .
C17 C18 1.407(4) .
C17 C21 1.417(4) .
C18 C19 1.364(4) .
C19 C20 1.408(4) .
C21 C22 1.438(4) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.494(6) .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.513(4) .
C37 C39 1.365(6) 2_566
C37 C38 1.389(5) .
C38 C39 1.391(6) .
C38 C40 1.476(10) .
C39 C37 1.365(6) 2_566
_cod_duplicate_entry 7207891
