#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009756.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_7009756
loop_
_publ_author_name
'Wong, Wai-Kwok'
'Zhang, Li-Lu'
'Xue, Feng'
'Mak, Thomas C. W.'
_publ_section_title
;
 Synthesis and X-ray crystal structure of an unexpected neutral
 oxalate-bridged ytterbium(III) porphyrinate dimer
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2245
_journal_paper_doi               10.1039/b003434g
_journal_year                    2000
_chemical_formula_sum            'C55 H53 N4 O7 Yb'
_chemical_formula_weight         1055.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.646(1)
_cell_length_b                   23.715(3)
_cell_length_c                   17.944(2)
_cell_measurement_reflns_used    '221 from 4 still frames'
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     5239(2)
_computing_cell_refinement       'BioteX 1.0 (MSC, 1995)'
_computing_data_collection       'BioteX 1.0 (MSC, 1995)'
_computing_data_reduction        'BioteX 1.0 (MSC, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Rigaku RAXIS IIc'
_diffrn_measurement_method
; 
Data was collected to 0.82Å with 88% completeness by taking 
41 oscillation photos in the range of 0 - 164°, Δφ = 4°, 
8 min. per frame.  Crystal to detector distance is 78.098 mm, 
background level -80. 
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
; 
Rigaku RU-200 rotating-anode generator powered at 50kV/90mA 
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14941
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.092
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.321
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                7715
_reflns_number_total             8594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003434g.txt
_cod_data_source_block           xf142
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5239.2(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_assembly
_atom_site_disorder_group
Yb1 Yb 0.418194(16) 0.378594(8) 0.489445(14) 0.05398(9) Uani 1 1 d . . .
N1 N 0.2262(3) 0.37705(14) 0.4548(3) 0.0541(11) Uani 1 1 d D . .
N2 N 0.3718(3) 0.28529(16) 0.5179(2) 0.0523(10) Uani 1 1 d D . .
N3 N 0.5227(3) 0.32061(17) 0.4271(3) 0.0583(11) Uani 1 1 d D . .
N4 N 0.3754(3) 0.40998(16) 0.3614(3) 0.0553(11) Uani 1 1 d D . .
C1 C 0.1640(4) 0.4190(2) 0.4127(3) 0.0591(13) Uani 1 1 d D . .
C2 C 0.0587(4) 0.4198(2) 0.4282(4) 0.0739(17) Uani 1 1 d D . .
H2 H 0.0025 0.4443 0.4069 0.089 Uiso 1 1 calc R . .
C3 C 0.0549(5) 0.3776(2) 0.4807(5) 0.0741(18) Uani 1 1 d D . .
H3 H -0.0028 0.3688 0.5027 0.089 Uiso 1 1 calc R . .
C4 C 0.1606(4) 0.3499(2) 0.4945(3) 0.0590(13) Uani 1 1 d D . .
C5 C 0.1883(4) 0.3016(2) 0.5400(3) 0.0605(14) Uani 1 1 d D . .
C6 C 0.2851(4) 0.2711(2) 0.5463(3) 0.0618(14) Uani 1 1 d D . .
C7 C 0.3034(5) 0.2166(2) 0.5835(4) 0.0744(17) Uani 1 1 d D . .
H7 H 0.2563 0.1979 0.6080 0.089 Uiso 1 1 calc R . .
C8 C 0.4001(5) 0.1981(2) 0.5762(4) 0.0703(16) Uani 1 1 d D . .
H8 H 0.4331 0.1643 0.5948 0.084 Uiso 1 1 calc R . .
C9 C 0.4441(4) 0.2408(2) 0.5336(4) 0.0609(14) Uani 1 1 d D . .
C10 C 0.5401(4) 0.2349(2) 0.5082(4) 0.0634(15) Uani 1 1 d D . .
C11 C 0.5738(4) 0.2711(2) 0.4576(3) 0.0611(14) Uani 1 1 d D . .
C12 C 0.6662(5) 0.2621(2) 0.4231(4) 0.0734(17) Uani 1 1 d D . .
H12 H 0.7153 0.2324 0.4340 0.088 Uiso 1 1 calc R . .
C13 C 0.6688(4) 0.3036(2) 0.3731(4) 0.0708(16) Uani 1 1 d D . .
H13 H 0.7188 0.3079 0.3428 0.085 Uiso 1 1 calc R . .
C14 C 0.5786(4) 0.3403(2) 0.3755(3) 0.0620(14) Uani 1 1 d D . .
C15 C 0.5493(4) 0.3872(2) 0.3277(4) 0.0583(14) Uani 1 1 d D . .
C16 C 0.4543(4) 0.4188(2) 0.3203(3) 0.0565(13) Uani 1 1 d D . .
C17 C 0.4239(4) 0.4657(2) 0.2682(3) 0.0645(15) Uani 1 1 d D . .
H17 H 0.4636 0.4803 0.2351 0.077 Uiso 1 1 calc R . .
C18 C 0.3253(4) 0.4842(2) 0.2773(3) 0.0616(14) Uani 1 1 d D . .
H18 H 0.2857 0.5143 0.2519 0.074 Uiso 1 1 calc R . .
C19 C 0.2942(4) 0.4486(2) 0.3335(3) 0.0598(14) Uani 1 1 d D . .
C20 C 0.1957(4) 0.4526(2) 0.3579(3) 0.0592(14) Uani 1 1 d D . .
C21 C 0.1052(4) 0.2795(2) 0.5790(3) 0.0677(16) Uani 1 1 d D . .
C22 C 0.1209(5) 0.2830(2) 0.6574(3) 0.0723(16) Uani 1 1 d D . .
H22 H 0.1844 0.2993 0.6856 0.087 Uiso 1 1 calc R . .
C23 C 0.0440(5) 0.2628(3) 0.6956(4) 0.084(2) Uani 1 1 d D . .
H23 H 0.0559 0.2661 0.7485 0.101 Uiso 1 1 calc R . .
C24 C -0.0482(5) 0.2385(3) 0.6549(5) 0.102(3) Uani 1 1 d D . .
H24 H -0.0997 0.2248 0.6799 0.123 Uiso 1 1 calc R . .
C25 C -0.0650(5) 0.2343(4) 0.5785(5) 0.113(3) Uani 1 1 d D . .
H25 H -0.1293 0.2182 0.5511 0.136 Uiso 1 1 calc R . .
C26 C 0.0110(5) 0.2533(3) 0.5390(4) 0.100(2) Uani 1 1 d D . .
H26 H -0.0013 0.2485 0.4863 0.120 Uiso 1 1 calc R . .
C27 C 0.6067(4) 0.1826(2) 0.5329(3) 0.0629(14) Uani 1 1 d D . .
C28 C 0.6120(6) 0.1392(3) 0.4856(4) 0.093(2) Uani 1 1 d D . .
H28 H 0.5721 0.1405 0.4352 0.112 Uiso 1 1 calc R . .
C29 C 0.6766(7) 0.0919(3) 0.5113(5) 0.121(3) Uani 1 1 d D . .
H29 H 0.6823 0.0631 0.4774 0.145 Uiso 1 1 calc R . .
C30 C 0.7306(6) 0.0883(3) 0.5853(5) 0.105(3) Uani 1 1 d D . .
H30 H 0.7698 0.0558 0.6027 0.125 Uiso 1 1 calc R . .
C31 C 0.7285(6) 0.1310(2) 0.6342(4) 0.087(2) Uani 1 1 d D . .
H31 H 0.7678 0.1287 0.6847 0.105 Uiso 1 1 calc R . .
C32 C 0.6664(5) 0.1790(2) 0.6082(4) 0.0767(18) Uani 1 1 d D . .
H32 H 0.6650 0.2087 0.6417 0.092 Uiso 1 1 calc R . .
C33 C 0.6247(4) 0.4029(2) 0.2770(3) 0.0647(14) Uani 1 1 d D . .
C34 C 0.5954(5) 0.3959(3) 0.1988(4) 0.0790(18) Uani 1 1 d D . .
H34 H 0.5268 0.3820 0.1760 0.095 Uiso 1 1 calc R . .
C35 C 0.6678(6) 0.4094(3) 0.1538(4) 0.095(2) Uani 1 1 d D . .
H35 H 0.6474 0.4044 0.1010 0.114 Uiso 1 1 calc R . .
C36 C 0.7681(6) 0.4298(4) 0.1863(5) 0.107(3) Uani 1 1 d D . .
H36 H 0.8165 0.4383 0.1559 0.128 Uiso 1 1 calc R . .
C37 C 0.7976(5) 0.4377(4) 0.2622(5) 0.107(3) Uani 1 1 d D . .
H37 H 0.8655 0.4527 0.2839 0.128 Uiso 1 1 calc R . .
C38 C 0.7283(4) 0.4238(3) 0.3083(4) 0.084(2) Uani 1 1 d D . .
H38 H 0.7509 0.4285 0.3610 0.101 Uiso 1 1 calc R . .
C39 C 0.1177(4) 0.4971(2) 0.3194(3) 0.0625(14) Uani 1 1 d D . .
C40 C 0.0898(5) 0.5419(2) 0.3609(4) 0.086(2) Uani 1 1 d D . .
H40 H 0.1194 0.5443 0.4133 0.103 Uiso 1 1 calc R . .
C41 C 0.0179(6) 0.5833(3) 0.3248(5) 0.102(2) Uani 1 1 d D . .
H41 H 0.0005 0.6133 0.3533 0.123 Uiso 1 1 calc R . .
C42 C -0.0266(6) 0.5805(3) 0.2492(5) 0.108(3) Uani 1 1 d D . .
H42 H -0.0750 0.6083 0.2259 0.130 Uiso 1 1 calc R . .
C43 C -0.0013(6) 0.5374(3) 0.2070(5) 0.105(3) Uani 1 1 d D . .
H43 H -0.0313 0.5361 0.1547 0.127 Uiso 1 1 calc R . .
C44 C 0.0708(4) 0.4943(3) 0.2421(4) 0.0801(19) Uani 1 1 d D . .
H44 H 0.0865 0.4642 0.2132 0.096 Uiso 1 1 calc R . .
C45 C 0.4442(4) 0.5103(2) 0.5046(3) 0.0584(14) Uani 1 1 d . . .
O1 O 0.3756(3) 0.47327(14) 0.5092(2) 0.0620(10) Uani 1 1 d . . .
O2 O 0.4323(3) 0.56230(14) 0.5092(2) 0.0649(10) Uani 1 1 d . . .
C46 C 0.2998(6) 0.4282(3) 0.6383(4) 0.094(2) Uani 1 1 d DU . .
H46A H 0.2512 0.4415 0.5926 0.140 Uiso 1 1 calc R . .
H46B H 0.3388 0.4595 0.6655 0.140 Uiso 1 1 calc R . .
H46C H 0.2589 0.4097 0.6702 0.140 Uiso 1 1 calc R . .
O3 O 0.3740(4) 0.38969(17) 0.6188(3) 0.0759(12) Uani 1 1 d DU . .
C47 C 0.4488(7) 0.3686(5) 0.6804(5) 0.130(3) Uani 1 1 d DU . .
H47A H 0.4572 0.3963 0.7211 0.156 Uiso 1 1 calc R . .
H47B H 0.4171 0.3353 0.6979 0.156 Uiso 1 1 calc R . .
C48 C 0.5482(7) 0.3547(5) 0.6732(5) 0.147(4) Uani 1 1 d DU . .
H48A H 0.5645 0.3175 0.6954 0.177 Uiso 1 1 calc R . .
H48B H 0.5990 0.3808 0.7041 0.177 Uiso 1 1 calc R . .
O4 O 0.5693(3) 0.35376(18) 0.6007(3) 0.0784(12) Uani 1 1 d DU . .
C49 C 0.6819(5) 0.3558(3) 0.6032(5) 0.092(2) Uani 1 1 d DU . .
H49A H 0.6928 0.3553 0.5520 0.137 Uiso 1 1 calc R . .
H49B H 0.7171 0.3236 0.6307 0.137 Uiso 1 1 calc R . .
H49C H 0.7123 0.3897 0.6285 0.137 Uiso 1 1 calc R . .
C50 C 0.8393(6) 0.2920(5) 0.8148(6) 0.140(4) Uani 1 1 d DU . .
H50A H 0.8549 0.3224 0.7836 0.210 Uiso 1 1 calc R . .
H50B H 0.8902 0.2619 0.8149 0.210 Uiso 1 1 calc R . .
H50C H 0.8452 0.3051 0.8661 0.210 Uiso 1 1 calc R . .
O5 O 0.7338(4) 0.2722(2) 0.7850(3) 0.1086(17) Uani 1 1 d DU . .
C51 C 0.7032(6) 0.2289(3) 0.8274(5) 0.116(3) Uani 1 1 d DU . .
H51A H 0.7198 0.2396 0.8810 0.139 Uiso 1 1 calc R . .
H51B H 0.7450 0.1954 0.8223 0.139 Uiso 1 1 calc R . .
C52 C 0.5889(7) 0.2160(4) 0.8033(6) 0.121(3) Uani 1 1 d DU . .
H52A H 0.5704 0.2109 0.7482 0.145 Uiso 1 1 calc R . .
H52B H 0.5749 0.1806 0.8265 0.145 Uiso 1 1 calc R . .
O6 O 0.5236(4) 0.2566(3) 0.8223(4) 0.129(2) Uani 1 1 d DU . .
C53 C 0.4136(7) 0.2419(5) 0.8097(7) 0.155(4) Uani 1 1 d DU . .
H53A H 0.3738 0.2722 0.8260 0.233 Uiso 1 1 calc R . .
H53B H 0.4062 0.2085 0.8383 0.233 Uiso 1 1 calc R . .
H53C H 0.3853 0.2349 0.7562 0.233 Uiso 1 1 calc R . .
C54 C 1.1331(13) -0.0720(17) 0.6267(16) 0.244(15) Uani 0.50 1 d PDU . .
H54A H 1.1738 -0.0500 0.6684 0.366 Uiso 0.50 1 calc PR . .
H54B H 1.1416 -0.0564 0.5791 0.366 Uiso 0.50 1 calc PR . .
H54C H 1.1593 -0.1101 0.6313 0.366 Uiso 0.50 1 calc PR . .
O7 O 1.0232(12) -0.0714(8) 0.6288(11) 0.206(7) Uani 0.50 1 d PDU . .
C55 C 0.9563(13) -0.1035(10) 0.5763(13) 0.181(8) Uani 0.50 1 d PDU . .
H55A H 0.9875 -0.1408 0.5766 0.217 Uiso 0.50 1 calc PR . .
H55B H 0.9517 -0.0873 0.5260 0.217 Uiso 0.50 1 calc PR . .
C56 C 0.8507(12) -0.1085(7) 0.5884(12) 0.148(6) Uani 0.50 1 d PDU . .
H56A H 0.8191 -0.1439 0.5672 0.177 Uiso 0.50 1 calc PR . .
H56B H 0.8541 -0.1088 0.6430 0.177 Uiso 0.50 1 calc PR . .
O8 O 0.7873(11) -0.0655(6) 0.5555(10) 0.168(5) Uani 0.50 1 d PDU . .
C57 C 0.6774(13) -0.0674(8) 0.5525(16) 0.179(9) Uani 0.50 1 d PDU . .
H57A H 0.6438 -0.0333 0.5295 0.268 Uiso 0.50 1 calc PR . .
H57B H 0.6661 -0.0708 0.6034 0.268 Uiso 0.50 1 calc PR . .
H57C H 0.6458 -0.0992 0.5225 0.268 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Yb1 O1 68.95(13) 3_666 . ?
O2 Yb1 N4 80.00(14) 3_666 . ?
O1 Yb1 N4 80.58(14) . . ?
O2 Yb1 N3 79.38(14) 3_666 . ?
O1 Yb1 N3 143.08(14) . . ?
N4 Yb1 N3 75.57(15) . . ?
O2 Yb1 N1 141.94(12) 3_666 . ?
O1 Yb1 N1 78.35(12) . . ?
N4 Yb1 N1 75.83(16) . . ?
N3 Yb1 N1 121.27(15) . . ?
O2 Yb1 N2 142.33(13) 3_666 . ?
O1 Yb1 N2 141.27(16) . . ?
N4 Yb1 N2 119.40(14) . . ?
N3 Yb1 N2 75.60(15) . . ?
N1 Yb1 N2 75.70(13) . . ?
O2 Yb1 O4 70.47(13) 3_666 . ?
O1 Yb1 O4 105.29(13) . . ?
N4 Yb1 O4 144.75(15) . . ?
N3 Yb1 O4 80.35(15) . . ?
N1 Yb1 O4 139.32(16) . . ?
N2 Yb1 O4 77.87(13) . . ?
O2 Yb1 O3 106.00(14) 3_666 . ?
O1 Yb1 O3 69.84(14) . . ?
N4 Yb1 O3 144.49(14) . . ?
N3 Yb1 O3 139.74(14) . . ?
N1 Yb1 O3 79.25(16) . . ?
N2 Yb1 O3 77.40(14) . . ?
O4 Yb1 O3 65.11(15) . . ?
C4 N1 C1 106.6(4) . . ?
C4 N1 Yb1 125.2(3) . . ?
C1 N1 Yb1 123.7(3) . . ?
C6 N2 C9 106.8(4) . . ?
C6 N2 Yb1 125.0(3) . . ?
C9 N2 Yb1 124.8(3) . . ?
C14 N3 C11 106.8(4) . . ?
C14 N3 Yb1 123.6(3) . . ?
C11 N3 Yb1 124.4(4) . . ?
C19 N4 C16 105.8(4) . . ?
C19 N4 Yb1 123.3(4) . . ?
C16 N4 Yb1 122.3(3) . . ?
N1 C1 C20 125.3(5) . . ?
N1 C1 C2 110.2(5) . . ?
C20 C1 C2 124.3(5) . . ?
C3 C2 C1 107.6(5) . . ?
C2 C3 C4 105.6(5) . . ?
N1 C4 C5 125.8(5) . . ?
N1 C4 C3 109.8(5) . . ?
C5 C4 C3 124.4(5) . . ?
C6 C5 C4 124.4(5) . . ?
C6 C5 C21 118.6(4) . . ?
C4 C5 C21 116.9(4) . . ?
N2 C6 C5 127.5(5) . . ?
N2 C6 C7 109.7(5) . . ?
C5 C6 C7 122.8(5) . . ?
C8 C7 C6 107.6(5) . . ?
C7 C8 C9 107.0(5) . . ?
N2 C9 C10 126.4(5) . . ?
N2 C9 C8 108.9(5) . . ?
C10 C9 C8 124.5(5) . . ?
C11 C10 C9 124.8(5) . . ?
C11 C10 C27 117.8(5) . . ?
C9 C10 C27 117.2(5) . . ?
C10 C11 N3 126.6(5) . . ?
C10 C11 C12 125.8(5) . . ?
N3 C11 C12 107.5(5) . . ?
C13 C12 C11 108.8(5) . . ?
C12 C13 C14 106.5(6) . . ?
N3 C14 C15 125.4(5) . . ?
N3 C14 C13 110.3(5) . . ?
C15 C14 C13 124.2(5) . . ?
C16 C15 C14 125.9(5) . . ?
C16 C15 C33 117.3(5) . . ?
C14 C15 C33 116.7(4) . . ?
N4 C16 C15 125.2(5) . . ?
N4 C16 C17 110.0(4) . . ?
C15 C16 C17 124.8(5) . . ?
C18 C17 C16 106.6(5) . . ?
C17 C18 C19 107.3(5) . . ?
N4 C19 C20 124.5(5) . . ?
N4 C19 C18 110.1(5) . . ?
C20 C19 C18 125.4(4) . . ?
C1 C20 C19 126.5(5) . . ?
C1 C20 C39 117.5(4) . . ?
C19 C20 C39 115.9(5) . . ?
C22 C21 C26 117.5(6) . . ?
C22 C21 C5 120.5(5) . . ?
C26 C21 C5 122.1(6) . . ?
C21 C22 C23 121.8(5) . . ?
C24 C23 C22 119.4(7) . . ?
C25 C24 C23 119.9(7) . . ?
C24 C25 C26 121.9(6) . . ?
C21 C26 C25 119.5(6) . . ?
C28 C27 C32 118.0(5) . . ?
C28 C27 C10 123.4(5) . . ?
C32 C27 C10 118.6(5) . . ?
C27 C28 C29 121.0(6) . . ?
C30 C29 C28 120.1(7) . . ?
C31 C30 C29 120.8(6) . . ?
C30 C31 C32 119.3(6) . . ?
C27 C32 C31 120.8(6) . . ?
C34 C33 C38 117.5(6) . . ?
C34 C33 C15 121.7(5) . . ?
C38 C33 C15 120.8(5) . . ?
C33 C34 C35 120.3(6) . . ?
C36 C35 C34 120.5(7) . . ?
C37 C36 C35 120.1(7) . . ?
C36 C37 C38 120.7(6) . . ?
C37 C38 C33 120.9(7) . . ?
C44 C39 C40 118.2(5) . . ?
C44 C39 C20 121.0(5) . . ?
C40 C39 C20 120.8(5) . . ?
C39 C40 C41 120.6(6) . . ?
C42 C41 C40 120.8(7) . . ?
C41 C42 C43 120.2(7) . . ?
C42 C43 C44 120.4(7) . . ?
C39 C44 C43 119.7(6) . . ?
O2 C45 O1 126.4(5) . . ?
O2 C45 C45 116.6(5) . 3_666 ?
O1 C45 C45 116.9(5) . 3_666 ?
O2 C45 Yb1 40.9(2) . 3_666 ?
O1 C45 Yb1 166.6(4) . 3_666 ?
C45 C45 Yb1 75.8(4) 3_666 3_666 ?
C45 O1 Yb1 118.3(3) . . ?
C45 O2 Yb1 118.8(3) . 3_666 ?
C47 O3 C46 114.2(6) . . ?
C47 O3 Yb1 116.5(5) . . ?
C46 O3 Yb1 126.6(4) . . ?
C48 C47 O3 120.1(7) . . ?
C47 C48 O4 118.9(7) . . ?
C48 O4 C49 112.3(6) . . ?
C48 O4 Yb1 118.0(4) . . ?
C49 O4 Yb1 126.7(4) . . ?
C51 O5 C50 113.6(6) . . ?
O5 C51 C52 112.3(6) . . ?
O6 C52 C51 113.4(8) . . ?
C52 O6 C53 114.8(8) . . ?
C55 O7 C54 116.4(18) . . ?
O7 C55 C56 114.0(17) . . ?
O8 C56 C55 111.0(16) . . ?
C56 O8 C57 119.1(14) . . ?
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 O2 2.350(3) 3_666 ?
Yb1 O1 2.355(3) . ?
Yb1 N4 2.357(4) . ?
Yb1 N3 2.359(4) . ?
Yb1 N1 2.365(4) . ?
Yb1 N2 2.374(4) . ?
Yb1 O4 2.499(4) . ?
Yb1 O3 2.522(5) . ?
N1 C4 1.372(7) . ?
N1 C1 1.381(6) . ?
N2 C6 1.353(7) . ?
N2 C9 1.381(6) . ?
N3 C14 1.369(7) . ?
N3 C11 1.392(6) . ?
N4 C19 1.382(6) . ?
N4 C16 1.385(7) . ?
C1 C20 1.394(8) . ?
C1 C2 1.421(8) . ?
C2 C3 1.383(9) . ?
C3 C4 1.459(8) . ?
C4 C5 1.404(7) . ?
C5 C6 1.403(7) . ?
C5 C21 1.484(8) . ?
C6 C7 1.448(7) . ?
C7 C8 1.333(8) . ?
C8 C9 1.454(8) . ?
C9 C10 1.398(8) . ?
C10 C11 1.385(8) . ?
C10 C27 1.507(7) . ?
C11 C12 1.458(9) . ?
C12 C13 1.337(8) . ?
C13 C14 1.442(7) . ?
C14 C15 1.401(7) . ?
C15 C16 1.396(7) . ?
C15 C33 1.507(8) . ?
C16 C17 1.446(7) . ?
C17 C18 1.365(8) . ?
C18 C19 1.438(8) . ?
C19 C20 1.414(7) . ?
C20 C39 1.501(7) . ?
C21 C22 1.378(7) . ?
C21 C26 1.389(7) . ?
C22 C23 1.396(8) . ?
C23 C24 1.355(8) . ?
C24 C25 1.343(9) . ?
C25 C26 1.393(8) . ?
C27 C28 1.346(8) . ?
C27 C32 1.393(7) . ?
C28 C29 1.401(8) . ?
C29 C30 1.350(9) . ?
C30 C31 1.343(8) . ?
C31 C32 1.401(7) . ?
C33 C34 1.377(7) . ?
C33 C38 1.394(7) . ?
C34 C35 1.390(8) . ?
C35 C36 1.360(8) . ?
C36 C37 1.340(9) . ?
C37 C38 1.374(8) . ?
C39 C44 1.379(7) . ?
C39 C40 1.389(7) . ?
C40 C41 1.393(8) . ?
C41 C42 1.347(9) . ?
C42 C43 1.353(9) . ?
C43 C44 1.419(7) . ?
C45 O2 1.248(6) . ?
C45 O1 1.250(6) . ?
C45 C45 1.537(11) 3_666 ?
C45 Yb1 3.147(5) 3_666 ?
O2 Yb1 2.350(3) 3_666 ?
C46 O3 1.409(7) . ?
O3 C47 1.375(8) . ?
C47 C48 1.335(10) . ?
C48 O4 1.385(8) . ?
O4 C49 1.415(7) . ?
C50 O5 1.399(8) . ?
O5 C51 1.386(8) . ?
C51 C52 1.443(10) . ?
C52 O6 1.362(9) . ?
O6 C53 1.402(9) . ?
C54 O7 1.399(14) . ?
O7 C55 1.349(14) . ?
C55 C56 1.406(16) . ?
C56 O8 1.347(13) . ?
O8 C57 1.379(13) . ?
