Supplementary Material (ESI) for Photochemical & Photobiological Sciences
This journal is © The Royal Society of Chemistry and Owner Societies 2007

data_global

_journal_coden_Cambridge         171

loop_
_publ_author_name
'Mike Ward'
'Harry Adams'
'Andrea Barbieri'
'Francesco Barigelletti'
'Graham M. Davies'
'Stephen Faulkner'
'Theodore Lazarides'
'Simon Pope'
'Cristiana Sabatini'

_publ_contact_author_name        'Mike Ward'
_publ_contact_author_address     
;
Department of Chemistry
University of Sheffield
Dainton Building
Sheffield
S3 7HF
UNITED KINGDOM
;

_publ_contact_author_email       M.D.WARD@SHEFFIELD.AC.UK

_publ_requested_journal          'Photochemical & Photobiological Sciences'

_publ_section_title              
;
Ligand-field excited states of hexacyanochromate and
hexacyanocobaltate as sensitisers for near-infrared luminescence from
Nd(III) and Yb(III) in cyanide-bridged d-f assemblies
;

data_imw202m
_database_code_depnum_ccdc_archive 'CCDC 660907'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H34 Cr N10 O7 Yb'
_chemical_formula_weight         727.59

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'
Cr Cr 0.3209 0.6236 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   13.0556(11)
_cell_length_b                   12.7471(11)
_cell_length_c                   18.9654(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8590(10)
_cell_angle_gamma                90.00
_cell_volume                     2968.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6364
_cell_measurement_theta_min      4.567
_cell_measurement_theta_max      54.994

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4708
_exptl_absorpt_correction_T_max  0.6963
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 100
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33128
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.53
_reflns_number_total             6779
_reflns_number_gt                5475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The six restraints arise from 'dfix' commands used on the six O-H bonds to
fix the separation at 0.85 _ after locating the H atoms approximately using a
low-theta Fourier difference map.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6779
_refine_ls_number_parameters     348
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cr1 Cr 0.54357(4) 0.14117(4) 0.26152(3) 0.01419(12) Uani 1 1 d . . .
C1 C 0.6936(3) 0.0928(3) 0.2571(2) 0.0178(7) Uani 1 1 d . . .
N1 N 0.7800(2) 0.0681(2) 0.26057(17) 0.0194(6) Uani 1 1 d . . .
C2 C 0.6209(3) 0.1384(3) 0.3768(2) 0.0213(8) Uani 1 1 d . . .
N2 N 0.6714(3) 0.1343(3) 0.4392(2) 0.0353(9) Uani 1 1 d . . .
C3 C 0.4992(3) -0.0138(3) 0.2594(2) 0.0214(8) Uani 1 1 d . . .
N3 N 0.4695(3) -0.1000(3) 0.2572(2) 0.0310(8) Uani 1 1 d . . .
C4 C 0.3979(3) 0.1790(3) 0.2764(2) 0.0192(8) Uani 1 1 d . . .
N4 N 0.3172(3) 0.1971(3) 0.2854(2) 0.0313(8) Uani 1 1 d . . .
C5 C 0.4754(3) 0.1564(3) 0.1461(2) 0.0230(8) Uani 1 1 d . . .
N5 N 0.4417(3) 0.1779(3) 0.0832(2) 0.0344(8) Uani 1 1 d . . .
C6 C 0.5731(3) 0.3021(3) 0.25439(19) 0.0166(7) Uani 1 1 d . . .
N6 N 0.5747(2) 0.3904(2) 0.24332(18) 0.0199(7) Uani 1 1 d . . .
Yb1 Yb 0.526846(12) 0.576015(11) 0.222667(8) 0.01470(6) Uani 1 1 d . . .
O1 O 0.5118(2) 0.5335(2) 0.09999(14) 0.0229(6) Uani 1 1 d D . .
H1A H 0.4720 0.4750 0.0664 0.046(13) Uiso 1 1 d RD . .
H1B H 0.5436 0.5650 0.0638 0.063(17) Uiso 1 1 d RD . .
O2 O 0.3966(2) 0.69877(19) 0.21743(17) 0.0304(7) Uani 1 1 d D . .
H2A H 0.4239 0.7705 0.2306 0.070(17) Uiso 1 1 d RD . .
H2B H 0.3202 0.6956 0.2158 0.072(17) Uiso 1 1 d RD . .
C11 C 0.1354(3) 0.4757(3) 0.0938(2) 0.0286(9) Uani 1 1 d . . .
H11A H 0.0782 0.4699 0.1162 0.043 Uiso 1 1 calc R . .
H11B H 0.1027 0.4722 0.0391 0.043 Uiso 1 1 calc R . .
H11C H 0.1734 0.5428 0.1083 0.043 Uiso 1 1 calc R . .
C12 C 0.1703(3) 0.2830(3) 0.1068(2) 0.0319(10) Uani 1 1 d . . .
H12A H 0.2303 0.2328 0.1263 0.048 Uiso 1 1 calc R . .
H12B H 0.1352 0.2721 0.0527 0.048 Uiso 1 1 calc R . .
H12C H 0.1170 0.2723 0.1320 0.048 Uiso 1 1 calc R . .
N13 N 0.2129(2) 0.3897(2) 0.12052(17) 0.0213(7) Uani 1 1 d . . .
C14 C 0.3171(3) 0.4075(3) 0.1542(2) 0.0210(8) Uani 1 1 d D . .
H14 H 0.3639 0.3485 0.1695 0.025 Uiso 1 1 calc RD . .
O15 O 0.35923(19) 0.49684(19) 0.16746(15) 0.0225(6) Uani 1 1 d . . .
C21 C 0.6816(4) 0.9293(3) 0.0893(3) 0.0403(12) Uani 1 1 d . . .
H21A H 0.7548 0.9037 0.1176 0.061 Uiso 1 1 calc R . .
H21B H 0.6740 1.0019 0.1039 0.061 Uiso 1 1 calc R . .
H21C H 0.6703 0.9267 0.0355 0.061 Uiso 1 1 calc R . .
C22 C 0.4858(4) 0.8886(3) 0.0686(3) 0.0356(11) Uani 1 1 d . . .
H22A H 0.4666 0.8797 0.0143 0.053 Uiso 1 1 calc R . .
H22B H 0.4728 0.9616 0.0796 0.053 Uiso 1 1 calc R . .
H22C H 0.4408 0.8419 0.0870 0.053 Uiso 1 1 calc R . .
N23 N 0.6002(3) 0.8631(2) 0.10549(17) 0.0236(7) Uani 1 1 d . . .
C24 C 0.6278(3) 0.7813(3) 0.1498(2) 0.0258(8) Uani 1 1 d D . .
H24 H 0.7032 0.7659 0.1722 0.031 Uiso 1 1 calc RD . .
O25 O 0.5621(2) 0.72294(19) 0.16438(15) 0.0235(6) Uani 1 1 d . . .
C31 C 0.8059(4) 0.8771(4) 0.4171(3) 0.0475(13) Uani 1 1 d . . .
H31A H 0.8412 0.8666 0.3796 0.071 Uiso 1 1 calc R . .
H31B H 0.8588 0.8652 0.4673 0.071 Uiso 1 1 calc R . .
H31C H 0.7781 0.9490 0.4136 0.071 Uiso 1 1 calc R . .
C32 C 0.6519(5) 0.8094(5) 0.4507(3) 0.0622(16) Uani 1 1 d . . .
H32A H 0.6132 0.8767 0.4427 0.093 Uiso 1 1 calc R . .
H32B H 0.6995 0.8041 0.5031 0.093 Uiso 1 1 calc R . .
H32C H 0.5991 0.7519 0.4389 0.093 Uiso 1 1 calc R . .
N33 N 0.7155(3) 0.8032(2) 0.40343(19) 0.0268(7) Uani 1 1 d . . .
C34 C 0.6894(3) 0.7414(3) 0.3444(2) 0.0351(10) Uani 1 1 d D . .
H34 H 0.7322 0.7468 0.3129 0.042 Uiso 1 1 calc RD . .
O35 O 0.6150(2) 0.6774(2) 0.32642(16) 0.0292(6) Uani 1 1 d . . .
C41 C 0.4734(4) 0.3808(4) 0.4360(3) 0.0406(11) Uani 1 1 d . . .
H41A H 0.4561 0.3064 0.4254 0.061 Uiso 1 1 calc R . .
H41B H 0.4853 0.3949 0.4890 0.061 Uiso 1 1 calc R . .
H41C H 0.5394 0.3983 0.4250 0.061 Uiso 1 1 calc R . .
C42 C 0.2781(4) 0.4319(4) 0.3998(3) 0.0498(13) Uani 1 1 d . . .
H42A H 0.2247 0.4789 0.3655 0.075 Uiso 1 1 calc R . .
H42B H 0.2855 0.4492 0.4516 0.075 Uiso 1 1 calc R . .
H42C H 0.2536 0.3591 0.3892 0.075 Uiso 1 1 calc R . .
N43 N 0.3832(3) 0.4445(3) 0.3895(2) 0.0292(8) Uani 1 1 d . . .
C44 C 0.3949(3) 0.5047(3) 0.3356(2) 0.0261(9) Uani 1 1 d D . .
H44 H 0.3325 0.5407 0.3038 0.031 Uiso 1 1 calc RD . .
O45 O 0.4811(2) 0.5169(2) 0.32417(15) 0.0277(6) Uani 1 1 d . . .
O1S O 0.4020(2) 0.3740(2) 0.00429(14) 0.0248(6) Uani 1 1 d D . .
H1S H 0.4168 0.3055 0.0323 0.071(17) Uiso 1 1 d RD . .
H2S H 0.3223 0.3718 -0.0180 0.053(15) Uiso 1 1 d RD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0149(3) 0.0108(3) 0.0172(3) 0.0009(2) 0.0059(2) 0.0007(2)
C1 0.0213(19) 0.0132(17) 0.021(2) 0.0012(14) 0.0091(15) -0.0014(14)
N1 0.0215(16) 0.0140(15) 0.0232(17) -0.0007(12) 0.0084(13) -0.0013(12)
C2 0.0207(18) 0.0184(19) 0.027(2) -0.0025(16) 0.0103(17) -0.0001(15)
N2 0.035(2) 0.043(2) 0.025(2) 0.0013(17) 0.0075(17) 0.0030(17)
C3 0.0234(19) 0.024(2) 0.020(2) 0.0008(15) 0.0109(16) 0.0052(16)
N3 0.034(2) 0.0162(17) 0.046(2) -0.0015(15) 0.0173(18) -0.0044(14)
C4 0.0174(18) 0.0149(17) 0.025(2) -0.0021(14) 0.0060(16) -0.0027(14)
N4 0.0248(18) 0.0291(19) 0.043(2) 0.0061(16) 0.0149(16) 0.0045(15)
C5 0.027(2) 0.0150(18) 0.029(2) -0.0030(16) 0.0116(18) 0.0017(15)
N5 0.052(2) 0.0261(19) 0.022(2) -0.0003(15) 0.0086(17) 0.0061(17)
C6 0.0170(17) 0.0185(19) 0.0156(18) 0.0012(14) 0.0071(15) 0.0003(14)
N6 0.0187(15) 0.0173(16) 0.0236(17) 0.0034(13) 0.0069(13) 0.0002(12)
Yb1 0.01593(8) 0.00995(8) 0.01910(9) -0.00067(6) 0.00708(6) -0.00122(6)
O1 0.0275(14) 0.0212(13) 0.0219(15) -0.0027(11) 0.0108(12) -0.0056(11)
O2 0.0207(14) 0.0143(13) 0.059(2) -0.0052(13) 0.0175(14) -0.0024(11)
C11 0.023(2) 0.031(2) 0.031(2) -0.0016(18) 0.0074(18) 0.0013(17)
C12 0.034(2) 0.025(2) 0.031(2) -0.0003(18) 0.0044(19) -0.0131(18)
N13 0.0209(16) 0.0220(16) 0.0195(17) 0.0005(13) 0.0050(13) -0.0042(13)
C14 0.0237(19) 0.0195(19) 0.020(2) 0.0009(15) 0.0076(16) -0.0021(15)
O15 0.0197(13) 0.0186(13) 0.0296(16) -0.0021(11) 0.0087(11) -0.0033(11)
C21 0.052(3) 0.035(3) 0.026(2) 0.0081(19) 0.004(2) -0.023(2)
C22 0.048(3) 0.028(2) 0.035(3) 0.0151(19) 0.021(2) 0.019(2)
N23 0.0326(18) 0.0164(16) 0.0208(17) 0.0024(13) 0.0078(14) -0.0041(13)
C24 0.028(2) 0.022(2) 0.024(2) 0.0018(16) 0.0048(17) -0.0038(16)
O25 0.0259(14) 0.0155(13) 0.0311(15) 0.0040(11) 0.0121(12) 0.0001(11)
C31 0.044(3) 0.044(3) 0.055(3) -0.017(3) 0.018(3) -0.018(2)
C32 0.074(4) 0.068(4) 0.060(4) -0.027(3) 0.042(3) -0.026(3)
N33 0.0274(17) 0.0222(17) 0.0297(19) -0.0081(14) 0.0081(15) -0.0041(14)
C34 0.037(2) 0.038(3) 0.035(3) -0.009(2) 0.019(2) -0.009(2)
O35 0.0290(15) 0.0288(15) 0.0315(16) -0.0108(12) 0.0125(13) -0.0107(12)
C41 0.041(3) 0.042(3) 0.039(3) 0.014(2) 0.014(2) 0.000(2)
C42 0.037(3) 0.073(4) 0.047(3) 0.007(3) 0.024(2) -0.008(2)
N43 0.0289(18) 0.0310(19) 0.031(2) 0.0009(15) 0.0146(16) -0.0035(15)
C44 0.031(2) 0.026(2) 0.020(2) -0.0003(16) 0.0080(18) 0.0006(17)
O45 0.0339(15) 0.0248(15) 0.0295(16) -0.0028(12) 0.0175(13) -0.0079(12)
O1S 0.0275(15) 0.0234(14) 0.0227(15) 0.0008(12) 0.0074(12) -0.0024(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cr1 C3 2.055(4) . ?
Cr1 C4 2.071(4) . ?
Cr1 C5 2.073(4) . ?
Cr1 C2 2.073(4) . ?
Cr1 C1 2.083(4) . ?
Cr1 C6 2.100(4) . ?
C1 N1 1.151(5) . ?
N1 Yb1 2.434(3) 2_645 ?
C2 N2 1.144(5) . ?
C3 N3 1.162(5) . ?
C4 N4 1.148(4) . ?
C5 N5 1.155(5) . ?
C6 N6 1.147(4) . ?
N6 Yb1 2.445(3) . ?
Yb1 O2 2.288(2) . ?
Yb1 O25 2.299(2) . ?
Yb1 O35 2.308(3) . ?
Yb1 O15 2.312(2) . ?
Yb1 O45 2.327(3) . ?
Yb1 O1 2.331(3) . ?
Yb1 N1 2.434(3) 2_655 ?
C11 N13 1.461(5) . ?
C12 N13 1.460(5) . ?
N13 C14 1.311(5) . ?
C14 O15 1.252(4) . ?
C21 N23 1.470(5) . ?
C22 N23 1.456(5) . ?
N23 C24 1.310(5) . ?
C24 O25 1.236(4) . ?
C31 N33 1.462(5) . ?
C32 N33 1.416(5) . ?
N33 C34 1.316(5) . ?
C34 O35 1.224(5) . ?
C41 N43 1.455(5) . ?
C42 N43 1.458(5) . ?
N43 C44 1.329(5) . ?
C44 O45 1.226(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
C3 Cr1 C4 87.76(14) . . ?
C3 Cr1 C5 93.01(14) . . ?
C4 Cr1 C5 92.10(15) . . ?
C3 Cr1 C2 92.14(14) . . ?
C4 Cr1 C2 90.09(14) . . ?
C5 Cr1 C2 174.48(15) . . ?
C3 Cr1 C1 88.69(13) . . ?
C4 Cr1 C1 173.67(14) . . ?
C5 Cr1 C1 93.32(14) . . ?
C2 Cr1 C1 84.81(14) . . ?
C3 Cr1 C6 173.90(14) . . ?
C4 Cr1 C6 88.76(13) . . ?
C5 Cr1 C6 82.11(14) . . ?
C2 Cr1 C6 92.88(14) . . ?
C1 Cr1 C6 95.22(13) . . ?
N1 C1 Cr1 174.6(3) . . ?
C1 N1 Yb1 161.4(3) . 2_645 ?
N2 C2 Cr1 174.2(3) . . ?
N3 C3 Cr1 177.1(3) . . ?
N4 C4 Cr1 178.0(3) . . ?
N5 C5 Cr1 171.4(3) . . ?
N6 C6 Cr1 170.4(3) . . ?
C6 N6 Yb1 163.7(3) . . ?
O2 Yb1 O25 71.90(9) . . ?
O2 Yb1 O35 78.59(10) . . ?
O25 Yb1 O35 80.23(9) . . ?
O2 Yb1 O15 72.77(9) . . ?
O25 Yb1 O15 116.82(9) . . ?
O35 Yb1 O15 138.73(9) . . ?
O2 Yb1 O45 82.05(10) . . ?
O25 Yb1 O45 144.23(9) . . ?
O35 Yb1 O45 70.74(9) . . ?
O15 Yb1 O45 76.33(9) . . ?
O2 Yb1 O1 107.83(10) . . ?
O25 Yb1 O1 70.88(9) . . ?
O35 Yb1 O1 146.05(9) . . ?
O15 Yb1 O1 72.57(9) . . ?
O45 Yb1 O1 142.37(9) . . ?
O2 Yb1 N1 139.07(9) . 2_655 ?
O25 Yb1 N1 74.26(9) . 2_655 ?
O35 Yb1 N1 73.57(10) . 2_655 ?
O15 Yb1 N1 145.10(9) . 2_655 ?
O45 Yb1 N1 115.11(10) . 2_655 ?
O1 Yb1 N1 81.56(10) . 2_655 ?
O2 Yb1 N6 144.56(9) . . ?
O25 Yb1 N6 141.56(9) . . ?
O35 Yb1 N6 112.27(10) . . ?
O15 Yb1 N6 78.54(9) . . ?
O45 Yb1 N6 71.18(10) . . ?
O1 Yb1 N6 82.24(10) . . ?
N1 Yb1 N6 75.04(9) 2_655 . ?
C14 N13 C12 121.2(3) . . ?
C14 N13 C11 121.4(3) . . ?
C12 N13 C11 117.4(3) . . ?
O15 C14 N13 124.6(3) . . ?
C14 O15 Yb1 140.5(2) . . ?
C24 N23 C22 120.0(3) . . ?
C24 N23 C21 122.1(4) . . ?
C22 N23 C21 117.9(3) . . ?
O25 C24 N23 124.2(4) . . ?
C24 O25 Yb1 150.0(2) . . ?
C34 N33 C32 122.3(4) . . ?
C34 N33 C31 119.8(4) . . ?
C32 N33 C31 117.6(4) . . ?
O35 C34 N33 126.0(4) . . ?
C34 O35 Yb1 136.8(3) . . ?
C44 N43 C41 120.5(3) . . ?
C44 N43 C42 121.7(4) . . ?
C41 N43 C42 117.5(4) . . ?
O45 C44 N43 124.2(4) . . ?
C44 O45 Yb1 134.1(3) . . ?

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
C3 Cr1 C1 N1 -106(3) . . . . ?
C4 Cr1 C1 N1 -50(4) . . . . ?
C5 Cr1 C1 N1 161(3) . . . . ?
C2 Cr1 C1 N1 -14(3) . . . . ?
C6 Cr1 C1 N1 79(3) . . . . ?
Cr1 C1 N1 Yb1 -62(4) . . . 2_645 ?
C3 Cr1 C2 N2 89(3) . . . . ?
C4 Cr1 C2 N2 177(3) . . . . ?
C5 Cr1 C2 N2 -69(4) . . . . ?
C1 Cr1 C2 N2 1(3) . . . . ?
C6 Cr1 C2 N2 -94(3) . . . . ?
C4 Cr1 C3 N3 26(7) . . . . ?
C5 Cr1 C3 N3 -66(7) . . . . ?
C2 Cr1 C3 N3 116(7) . . . . ?
C1 Cr1 C3 N3 -160(7) . . . . ?
C6 Cr1 C3 N3 -30(7) . . . . ?
C3 Cr1 C4 N4 24(10) . . . . ?
C5 Cr1 C4 N4 117(10) . . . . ?
C2 Cr1 C4 N4 -68(10) . . . . ?
C1 Cr1 C4 N4 -32(11) . . . . ?
C6 Cr1 C4 N4 -161(10) . . . . ?
C3 Cr1 C5 N5 180(100) . . . . ?
C4 Cr1 C5 N5 92(2) . . . . ?
C2 Cr1 C5 N5 -22(3) . . . . ?
C1 Cr1 C5 N5 -92(2) . . . . ?
C6 Cr1 C5 N5 3(2) . . . . ?
C3 Cr1 C6 N6 5(3) . . . . ?
C4 Cr1 C6 N6 -49.9(19) . . . . ?
C5 Cr1 C6 N6 42.4(19) . . . . ?
C2 Cr1 C6 N6 -139.9(19) . . . . ?
C1 Cr1 C6 N6 135.0(19) . . . . ?
Cr1 C6 N6 Yb1 45(3) . . . . ?
C6 N6 Yb1 O2 2.5(12) . . . . ?
C6 N6 Yb1 O25 -152.8(10) . . . . ?
C6 N6 Yb1 O35 104.4(11) . . . . ?
C6 N6 Yb1 O15 -33.8(11) . . . . ?
C6 N6 Yb1 O45 45.5(10) . . . . ?
C6 N6 Yb1 O1 -107.5(11) . . . . ?
C6 N6 Yb1 N1 169.2(11) . . . 2_655 ?
C12 N13 C14 O15 179.7(4) . . . . ?
C11 N13 C14 O15 1.1(6) . . . . ?
N13 C14 O15 Yb1 179.1(3) . . . . ?
O2 Yb1 O15 C14 -160.4(4) . . . . ?
O25 Yb1 O15 C14 141.0(4) . . . . ?
O35 Yb1 O15 C14 -112.2(4) . . . . ?
O45 Yb1 O15 C14 -74.6(4) . . . . ?
O1 Yb1 O15 C14 83.9(4) . . . . ?
N1 Yb1 O15 C14 39.9(5) 2_655 . . . ?
N6 Yb1 O15 C14 -1.4(4) . . . . ?
C22 N23 C24 O25 -1.3(6) . . . . ?
C21 N23 C24 O25 -179.3(4) . . . . ?
N23 C24 O25 Yb1 176.6(3) . . . . ?
O2 Yb1 O25 C24 149.4(5) . . . . ?
O35 Yb1 O25 C24 68.3(5) . . . . ?
O15 Yb1 O25 C24 -151.6(5) . . . . ?
O45 Yb1 O25 C24 104.0(5) . . . . ?
O1 Yb1 O25 C24 -93.6(5) . . . . ?
N1 Yb1 O25 C24 -7.3(5) 2_655 . . . ?
N6 Yb1 O25 C24 -45.4(6) . . . . ?
C32 N33 C34 O35 -6.0(7) . . . . ?
C31 N33 C34 O35 -179.1(4) . . . . ?
N33 C34 O35 Yb1 168.2(3) . . . . ?
O2 Yb1 O35 C34 -108.1(4) . . . . ?
O25 Yb1 O35 C34 -34.8(4) . . . . ?
O15 Yb1 O35 C34 -154.6(4) . . . . ?
O45 Yb1 O35 C34 166.4(4) . . . . ?
O1 Yb1 O35 C34 -3.0(5) . . . . ?
N1 Yb1 O35 C34 41.6(4) 2_655 . . . ?
N6 Yb1 O35 C34 107.3(4) . . . . ?
C41 N43 C44 O45 -5.0(6) . . . . ?
C42 N43 C44 O45 -179.2(4) . . . . ?
N43 C44 O45 Yb1 161.2(3) . . . . ?
O2 Yb1 O45 C44 42.7(4) . . . . ?
O25 Yb1 O45 C44 85.7(4) . . . . ?
O35 Yb1 O45 C44 123.3(4) . . . . ?
O15 Yb1 O45 C44 -31.5(3) . . . . ?
O1 Yb1 O45 C44 -66.3(4) . . . . ?
N1 Yb1 O45 C44 -176.4(3) 2_655 . . . ?
N6 Yb1 O45 C44 -113.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.134
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.130
#===END