# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Ewan Delbridge'
'Harmon B. Abrahamson'
'Pascal I Binda'
'Brian W Skelton'

_publ_contact_author_name        'Ewan Delbridge'
_publ_contact_author_email       EWAN.DELBRIDGE@LUBRIZOL.COM

_publ_section_title              
;
Attachment of substitutionally inert phenolate ligands
to lanthanide(II) and (III) compounds - catalysts for ring-opening
polymerization of cyclic esters
;

# Attachment 'CIF_for_compound_2.cif'

data_pb4
_database_code_depnum_ccdc_archive 'CCDC 711938'

_audit_creation_date             2008-07-07T15:17:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C82 H124 N4 O4 Yb2'
_chemical_formula_moiety         'C68 H108 N4 O4 Yb2, 2(C7 H8)'
_chemical_formula_weight         1575.94

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.8197(4)
_cell_length_b                   9.02690(10)
_cell_length_c                   30.2320(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.4330(10)
_cell_angle_gamma                90
_cell_volume                     7862.47(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18772
_cell_measurement_theta_min      2.7244
_cell_measurement_theta_max      31.6197

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.78583
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0098854133
_diffrn_orient_matrix_ub_12      -0.0314170808
_diffrn_orient_matrix_ub_13      0.0196094063
_diffrn_orient_matrix_ub_21      0.0193994605
_diffrn_orient_matrix_ub_22      -0.0247783956
_diffrn_orient_matrix_ub_23      -0.0120805693
_diffrn_orient_matrix_ub_31      0.0116443034
_diffrn_orient_matrix_ub_32      0.0678600818
_diffrn_orient_matrix_ub_33      0.004630972
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_number            49880
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         31.73
_diffrn_reflns_theta_full        31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'

_reflns_number_total             12724
_reflns_number_gt                9154
_reflns_threshold_expression     I>2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
;
_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^)+(0.0314P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12724
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.446483(4) 0.649129(12) 0.716760(4) 0.01544(3) Uani 1 1 d . . .
C1 C 0.38681(8) 0.3311(3) 0.70121(9) 0.0183(5) Uani 1 1 d . . .
H1A H 0.3691 0.3434 0.673 0.022 Uiso 1 1 calc R . .
H1B H 0.3741 0.2441 0.7168 0.022 Uiso 1 1 calc R . .
N1 N 0.38140(7) 0.4654(2) 0.72889(7) 0.0175(4) Uani 1 1 d . . .
C101 C 0.37929(9) 0.4244(3) 0.77597(8) 0.0235(6) Uani 1 1 d . . .
H10A H 0.3507 0.3688 0.781 0.035 Uiso 1 1 calc R . .
H10B H 0.3796 0.5144 0.7941 0.035 Uiso 1 1 calc R . .
H10C H 0.4062 0.3629 0.7841 0.035 Uiso 1 1 calc R . .
C10 C 0.33800(8) 0.5494(3) 0.71716(8) 0.0204(5) Uani 1 1 d . . .
H10D H 0.3366 0.6386 0.7362 0.024 Uiso 1 1 calc R . .
H10E H 0.3109 0.4867 0.7239 0.024 Uiso 1 1 calc R . .
O11 O 0.39247(6) 0.7785(2) 0.68045(6) 0.0213(4) Uani 1 1 d . . .
C11 C 0.36154(9) 0.7130(3) 0.65334(8) 0.0194(5) Uani 1 1 d . . .
C12 C 0.33410(8) 0.5977(3) 0.66888(9) 0.0221(6) Uani 1 1 d . . .
C13 C 0.30200(8) 0.5245(3) 0.64161(9) 0.0201(6) Uani 1 1 d . . .
H13 H 0.2838 0.4473 0.6536 0.024 Uiso 1 1 calc R . .
C14 C 0.29607(9) 0.5617(3) 0.59754(9) 0.0207(5) Uani 1 1 d . . .
C141 C 0.26001(9) 0.4786(3) 0.56852(9) 0.0239(6) Uani 1 1 d . . .
C142 C 0.26957(10) 0.3123(3) 0.57009(10) 0.0280(7) Uani 1 1 d . . .
H14A H 0.2466 0.2604 0.5514 0.042 Uiso 1 1 calc R . .
H14B H 0.2675 0.277 0.6006 0.042 Uiso 1 1 calc R . .
H14C H 0.3007 0.2927 0.5593 0.042 Uiso 1 1 calc R . .
C143 C 0.21140(10) 0.5074(4) 0.58670(12) 0.0422(9) Uani 1 1 d . . .
H14D H 0.2038 0.6128 0.5837 0.063 Uiso 1 1 calc R . .
H14E H 0.211 0.4791 0.618 0.063 Uiso 1 1 calc R . .
H14F H 0.1884 0.4486 0.5699 0.063 Uiso 1 1 calc R . .
C144 C 0.26028(11) 0.5279(4) 0.51991(10) 0.0366(8) Uani 1 1 d . . .
H14G H 0.2517 0.6328 0.5179 0.055 Uiso 1 1 calc R . .
H14H H 0.2379 0.4685 0.5026 0.055 Uiso 1 1 calc R . .
H14I H 0.2914 0.5138 0.5082 0.055 Uiso 1 1 calc R . .
C15 C 0.32311(9) 0.6786(3) 0.58199(9) 0.0217(6) Uani 1 1 d . . .
H15 H 0.3192 0.7073 0.5519 0.026 Uiso 1 1 calc R . .
C16 C 0.35551(9) 0.7552(3) 0.60847(9) 0.0195(5) Uani 1 1 d . . .
C161 C 0.38333(10) 0.8852(3) 0.58907(9) 0.0238(6) Uani 1 1 d . . .
C162 C 0.37011(12) 0.9167(4) 0.54073(10) 0.0353(8) Uani 1 1 d . . .
H16A H 0.3881 1.0012 0.5302 0.053 Uiso 1 1 calc R . .
H16B H 0.3369 0.9399 0.5382 0.053 Uiso 1 1 calc R . .
H16C H 0.3768 0.8293 0.5227 0.053 Uiso 1 1 calc R . .
C163 C 0.37331(11) 1.0269(3) 0.61552(11) 0.0335(7) Uani 1 1 d . . .
H16D H 0.3818 1.011 0.6468 0.05 Uiso 1 1 calc R . .
H16E H 0.3402 1.0508 0.6128 0.05 Uiso 1 1 calc R . .
H16F H 0.3916 1.1091 0.6039 0.05 Uiso 1 1 calc R . .
C164 C 0.43541(9) 0.8512(4) 0.59111(10) 0.0325(7) Uani 1 1 d . . .
H16G H 0.4417 0.7641 0.5729 0.049 Uiso 1 1 calc R . .
H16H H 0.4452 0.8314 0.6218 0.049 Uiso 1 1 calc R . .
H16I H 0.4526 0.9364 0.5799 0.049 Uiso 1 1 calc R . .
C2 C 0.43755(8) 0.3045(3) 0.69168(8) 0.0169(5) Uani 1 1 d . . .
H2A H 0.4551 0.2913 0.72 0.02 Uiso 1 1 calc R . .
H2B H 0.4404 0.2119 0.6744 0.02 Uiso 1 1 calc R . .
N2 N 0.45827(7) 0.4281(2) 0.66675(7) 0.0155(4) Uani 1 1 d . . .
C201 C 0.43779(9) 0.4354(3) 0.62177(8) 0.0201(5) Uani 1 1 d . . .
H20A H 0.4413 0.3392 0.6072 0.03 Uiso 1 1 calc R . .
H20B H 0.4537 0.5118 0.6048 0.03 Uiso 1 1 calc R . .
H20C H 0.4048 0.46 0.6233 0.03 Uiso 1 1 calc R . .
C20 C 0.50920(8) 0.4053(3) 0.66382(9) 0.0167(5) Uani 1 1 d . . .
H20D H 0.5149 0.3149 0.6462 0.02 Uiso 1 1 calc R . .
H20E H 0.5224 0.3888 0.694 0.02 Uiso 1 1 calc R . .
O21 O 0.52789(6) 0.66745(19) 0.71028(5) 0.0160(4) Uani 1 1 d . . .
C21 C 0.54167(8) 0.6640(3) 0.66791(8) 0.0146(5) Uani 1 1 d . . .
C22 C 0.53390(8) 0.5335(3) 0.64309(8) 0.0163(5) Uani 1 1 d . . .
C23 C 0.54824(8) 0.5236(3) 0.59964(8) 0.0190(5) Uani 1 1 d . . .
H23 H 0.5435 0.4334 0.5839 0.023 Uiso 1 1 calc R . .
C24 C 0.56925(9) 0.6416(3) 0.57849(8) 0.0206(5) Uani 1 1 d . . .
C241 C 0.58232(10) 0.6385(4) 0.52957(9) 0.0284(6) Uani 1 1 d . . .
C242 C 0.58548(14) 0.4793(4) 0.51207(12) 0.0578(12) Uani 1 1 d . . .
H24A H 0.598 0.4805 0.4822 0.087 Uiso 1 1 calc R . .
H24B H 0.5545 0.4346 0.5111 0.087 Uiso 1 1 calc R . .
H24C H 0.606 0.4211 0.5317 0.087 Uiso 1 1 calc R . .
C243 C 0.62933(10) 0.7100(4) 0.52284(9) 0.0299(7) Uani 1 1 d . . .
H24D H 0.6373 0.7029 0.4916 0.045 Uiso 1 1 calc R . .
H24E H 0.6529 0.6588 0.541 0.045 Uiso 1 1 calc R . .
H24F H 0.6281 0.8145 0.5315 0.045 Uiso 1 1 calc R . .
C244 C 0.54576(12) 0.7257(6) 0.50304(10) 0.0573(12) Uani 1 1 d . . .
H24G H 0.5443 0.8272 0.5144 0.086 Uiso 1 1 calc R . .
H24H H 0.5154 0.6781 0.5059 0.086 Uiso 1 1 calc R . .
H24I H 0.5541 0.7276 0.4718 0.086 Uiso 1 1 calc R . .
C25 C 0.57546(9) 0.7706(3) 0.60334(8) 0.0194(5) Uani 1 1 d . . .
H25 H 0.5895 0.853 0.5894 0.023 Uiso 1 1 calc R . .
C26 C 0.56260(8) 0.7872(3) 0.64713(8) 0.0163(5) Uani 1 1 d . . .
C261 C 0.57096(9) 0.9355(3) 0.67124(8) 0.0187(5) Uani 1 1 d . . .
C262 C 0.60777(10) 0.9164(3) 0.70871(9) 0.0267(6) Uani 1 1 d . . .
H26A H 0.5983 0.8364 0.7285 0.04 Uiso 1 1 calc R . .
H26B H 0.6107 1.0089 0.7255 0.04 Uiso 1 1 calc R . .
H26C H 0.6377 0.8916 0.696 0.04 Uiso 1 1 calc R . .
C263 C 0.58871(10) 1.0570(3) 0.64039(9) 0.0266(6) Uani 1 1 d . . .
H26D H 0.6181 1.0256 0.6278 0.04 Uiso 1 1 calc R . .
H26E H 0.5935 1.1488 0.6572 0.04 Uiso 1 1 calc R . .
H26F H 0.5658 1.0742 0.6164 0.04 Uiso 1 1 calc R . .
C264 C 0.52568(9) 0.9932(3) 0.69057(10) 0.0256(6) Uani 1 1 d . . .
H26G H 0.5024 1.0057 0.6667 0.038 Uiso 1 1 calc R . .
H26H H 0.5314 1.0888 0.7051 0.038 Uiso 1 1 calc R . .
H26I H 0.5143 0.922 0.7123 0.038 Uiso 1 1 calc R . .
C01 C 0.21906(12) 0.0045(4) 0.65283(11) 0.0383(8) Uani 1 1 d . . .
C02 C 0.25647(12) -0.0753(4) 0.66937(12) 0.0418(8) Uani 1 1 d . . .
H02 H 0.2631 -0.17 0.6573 0.05 Uiso 1 1 calc R . .
C03 C 0.28395(13) -0.0198(5) 0.70280(14) 0.0528(10) Uani 1 1 d . . .
H03 H 0.3097 -0.0763 0.7135 0.063 Uiso 1 1 calc R . .
C04 C 0.27519(14) 0.1163(5) 0.72125(14) 0.0609(12) Uani 1 1 d . . .
H04 H 0.2941 0.1533 0.745 0.073 Uiso 1 1 calc R . .
C05 C 0.23756(15) 0.1992(4) 0.70407(14) 0.0571(12) Uani 1 1 d . . .
H05 H 0.231 0.2943 0.7158 0.069 Uiso 1 1 calc R . .
C06 C 0.21071(13) 0.1432(4) 0.67075(13) 0.0456(9) Uani 1 1 d . . .
H06 H 0.1855 0.2003 0.6593 0.055 Uiso 1 1 calc R . .
C07 C 0.18884(15) -0.0566(5) 0.61651(13) 0.0644(12) Uani 1 1 d . . .
H07A H 0.2058 -0.0562 0.5888 0.097 Uiso 1 1 calc R . .
H07B H 0.1609 0.0046 0.6131 0.097 Uiso 1 1 calc R . .
H07C H 0.18 -0.1584 0.6238 0.097 Uiso 1 1 calc R . .

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
Yb1 0.01464(5) 0.01690(5) 0.01476(5) -0.00064(5) 0.00027(3) -0.00021(5)
C1 0.0169(12) 0.0171(14) 0.0211(13) 0.0030(10) 0.0030(10) -0.0019(10)
N1 0.0159(10) 0.0173(11) 0.0194(11) 0.0018(9) 0.0025(8) -0.0003(9)
C101 0.0199(13) 0.0317(16) 0.0189(14) 0.0039(12) 0.0000(10) -0.0037(12)
C10 0.0165(12) 0.0212(14) 0.0236(14) -0.0002(11) 0.0028(10) 0.0014(11)
O11 0.0206(10) 0.0195(10) 0.0237(10) 0.0008(8) -0.0046(8) -0.0008(7)
C11 0.0212(13) 0.0199(13) 0.0171(13) 0.0004(11) -0.0006(10) 0.0104(11)
C12 0.0090(11) 0.0236(14) 0.0332(16) -0.0154(12) -0.0058(10) 0.0068(10)
C13 0.0149(12) 0.0173(13) 0.0283(15) -0.0001(11) 0.0020(10) -0.0028(10)
C14 0.0157(12) 0.0167(13) 0.0295(15) -0.0023(11) -0.0033(10) 0.0011(10)
C141 0.0213(14) 0.0200(14) 0.0299(16) -0.0049(12) -0.0060(11) -0.0010(11)
C142 0.0297(15) 0.0251(16) 0.0294(16) -0.0032(12) 0.0044(12) -0.0058(12)
C143 0.0188(15) 0.046(2) 0.062(2) -0.0231(18) -0.0089(15) 0.0006(14)
C144 0.0441(19) 0.0280(17) 0.0365(19) 0.0019(14) -0.0222(15) -0.0073(15)
C15 0.0216(13) 0.0189(15) 0.0242(14) 0.0030(11) -0.0044(11) 0.0035(10)
C16 0.0172(12) 0.0152(13) 0.0261(15) 0.0021(11) -0.0017(10) -0.0010(10)
C161 0.0260(14) 0.0186(14) 0.0265(15) 0.0060(11) -0.0048(11) -0.0051(11)
C162 0.0451(19) 0.0302(17) 0.0302(17) 0.0102(14) -0.0094(14) -0.0131(15)
C163 0.0387(18) 0.0184(15) 0.0431(19) 0.0036(13) -0.0065(14) -0.0055(13)
C164 0.0223(14) 0.0353(17) 0.0400(18) 0.0145(15) 0.0015(12) -0.0079(14)
C2 0.0168(12) 0.0165(12) 0.0174(13) 0.0042(10) 0.0003(10) -0.0002(10)
N2 0.0150(10) 0.0139(11) 0.0176(11) 0.0001(8) 0.0016(8) -0.0010(8)
C201 0.0208(13) 0.0215(14) 0.0181(13) 0.0002(11) 0.0011(10) -0.0006(11)
C20 0.0156(12) 0.0139(12) 0.0208(13) -0.0003(10) 0.0020(10) 0.0003(10)
O21 0.0160(8) 0.0208(10) 0.0113(8) -0.0001(7) 0.0022(6) -0.0005(7)
C21 0.0109(10) 0.0182(13) 0.0147(11) 0.0005(10) 0.0009(8) 0.0016(10)
C22 0.0125(11) 0.0184(13) 0.0179(13) -0.0005(10) 0.0008(9) -0.0004(10)
C23 0.0177(12) 0.0193(13) 0.0202(13) -0.0057(11) 0.0030(10) -0.0042(10)
C24 0.0181(12) 0.0269(14) 0.0168(12) -0.0032(12) 0.0032(9) -0.0052(12)
C241 0.0265(14) 0.0401(17) 0.0191(13) -0.0083(14) 0.0080(11) -0.0129(14)
C242 0.088(3) 0.050(2) 0.037(2) -0.0240(17) 0.041(2) -0.037(2)
C243 0.0300(16) 0.0364(17) 0.0236(16) -0.0008(13) 0.0110(12) -0.0065(14)
C244 0.039(2) 0.116(4) 0.0171(17) -0.001(2) 0.0009(14) -0.001(2)
C25 0.0200(13) 0.0212(14) 0.0170(13) 0.0009(11) 0.0037(10) -0.0051(11)
C26 0.0146(12) 0.0178(13) 0.0164(13) 0.0003(10) -0.0002(9) -0.0001(10)
C261 0.0187(13) 0.0154(13) 0.0219(14) -0.0011(11) 0.0037(10) -0.0005(10)
C262 0.0276(15) 0.0235(15) 0.0289(16) -0.0054(12) -0.0041(12) -0.0040(12)
C263 0.0344(16) 0.0177(14) 0.0279(15) -0.0006(12) 0.0065(12) -0.0044(12)
C264 0.0229(14) 0.0209(15) 0.0333(17) -0.0026(12) 0.0059(12) 0.0027(11)
C01 0.044(2) 0.0320(18) 0.039(2) 0.0084(15) 0.0190(16) 0.0111(15)
C02 0.040(2) 0.0342(19) 0.052(2) 0.0072(17) 0.0167(17) 0.0096(16)
C03 0.0317(19) 0.058(3) 0.069(3) 0.007(2) 0.0102(18) -0.0049(18)
C04 0.045(2) 0.075(3) 0.063(3) -0.011(2) 0.026(2) -0.030(2)
C05 0.066(3) 0.038(2) 0.069(3) -0.007(2) 0.047(2) -0.016(2)
C06 0.054(2) 0.0291(17) 0.056(2) 0.0137(18) 0.0334(18) 0.0122(18)
C07 0.073(3) 0.074(3) 0.046(2) 0.005(2) 0.001(2) 0.027(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Yb1 O11 2.2153(17) . ?
Yb1 O21 2.3143(16) 2_656 ?
Yb1 O21 2.3650(16) . ?
Yb1 N2 2.532(2) . ?
Yb1 N1 2.537(2) . ?
Yb1 Yb1 3.6393(2) 2_656 ?
C1 N1 1.484(3) . ?
C1 C2 1.517(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
N1 C101 1.473(3) . ?
N1 C10 1.498(3) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C10 C12 1.525(4) . ?
C10 H10D 0.99 . ?
C10 H10E 0.99 . ?
O11 C11 1.334(3) . ?
C11 C12 1.396(4) . ?
C11 C16 1.416(4) . ?
C12 C13 1.390(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.95 . ?
C14 C15 1.400(4) . ?
C14 C141 1.538(4) . ?
C141 C142 1.527(4) . ?
C141 C144 1.536(4) . ?
C141 C143 1.540(4) . ?
C142 H14A 0.98 . ?
C142 H14B 0.98 . ?
C142 H14C 0.98 . ?
C143 H14D 0.98 . ?
C143 H14E 0.98 . ?
C143 H14F 0.98 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C15 C16 1.398(4) . ?
C15 H15 0.95 . ?
C16 C161 1.545(4) . ?
C161 C162 1.528(4) . ?
C161 C164 1.532(4) . ?
C161 C163 1.540(4) . ?
C162 H16A 0.98 . ?
C162 H16B 0.98 . ?
C162 H16C 0.98 . ?
C163 H16D 0.98 . ?
C163 H16E 0.98 . ?
C163 H16F 0.98 . ?
C164 H16G 0.98 . ?
C164 H16H 0.98 . ?
C164 H16I 0.98 . ?
C2 N2 1.480(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
N2 C201 1.470(3) . ?
N2 C20 1.487(3) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C20 C22 1.503(3) . ?
C20 H20D 0.99 . ?
C20 H20E 0.99 . ?
O21 C21 1.351(3) . ?
O21 Yb1 2.3144(16) 2_656 ?
C21 C22 1.412(3) . ?
C21 C26 1.419(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.389(4) . ?
C23 H23 0.95 . ?
C24 C25 1.395(4) . ?
C24 C241 1.535(3) . ?
C241 C243 1.519(4) . ?
C241 C244 1.526(5) . ?
C241 C242 1.535(4) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.392(3) . ?
C25 H25 0.95 . ?
C26 C261 1.540(4) . ?
C261 C264 1.534(3) . ?
C261 C263 1.536(4) . ?
C261 C262 1.542(4) . ?
C262 H26A 0.98 . ?
C262 H26B 0.98 . ?
C262 H26C 0.98 . ?
C263 H26D 0.98 . ?
C263 H26E 0.98 . ?
C263 H26F 0.98 . ?
C264 H26G 0.98 . ?
C264 H26H 0.98 . ?
C264 H26I 0.98 . ?
C01 C02 1.380(4) . ?
C01 C06 1.388(5) . ?
C01 C07 1.490(5) . ?
C02 C03 1.364(5) . ?
C02 H02 0.95 . ?
C03 C04 1.375(5) . ?
C03 H03 0.95 . ?
C04 C05 1.407(6) . ?
C04 H04 0.95 . ?
C05 C06 1.353(6) . ?
C05 H05 0.95 . ?
C06 H06 0.95 . ?
C07 H07A 0.98 . ?
C07 H07B 0.98 . ?
C07 H07C 0.98 . ?

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
O11 Yb1 O21 129.65(6) . 2_656 ?
O11 Yb1 O21 127.47(6) . . ?
O21 Yb1 O21 77.31(6) 2_656 . ?
O11 Yb1 N2 102.88(7) . . ?
O21 Yb1 N2 125.53(6) 2_656 . ?
O21 Yb1 N2 81.80(6) . . ?
O11 Yb1 N1 84.46(7) . . ?
O21 Yb1 N1 97.38(6) 2_656 . ?
O21 Yb1 N1 142.77(6) . . ?
N2 Yb1 N1 71.45(7) . . ?
N1 C1 C2 110.6(2) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C101 N1 C1 110.3(2) . . ?
C101 N1 C10 107.55(19) . . ?
C1 N1 C10 112.3(2) . . ?
C101 N1 Yb1 110.63(15) . . ?
C1 N1 Yb1 111.36(14) . . ?
C10 N1 Yb1 104.53(15) . . ?
N1 C101 H10A 109.5 . . ?
N1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N1 C10 C12 114.4(2) . . ?
N1 C10 H10D 108.7 . . ?
C12 C10 H10D 108.7 . . ?
N1 C10 H10E 108.7 . . ?
C12 C10 H10E 108.7 . . ?
H10D C10 H10E 107.6 . . ?
C11 O11 Yb1 121.38(16) . . ?
O11 C11 C12 120.0(2) . . ?
O11 C11 C16 122.2(2) . . ?
C12 C11 C16 117.8(2) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 C10 117.6(3) . . ?
C11 C12 C10 120.4(2) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 116.8(2) . . ?
C13 C14 C141 119.8(2) . . ?
C15 C14 C141 123.4(2) . . ?
C142 C141 C144 108.0(2) . . ?
C142 C141 C14 110.0(2) . . ?
C144 C141 C14 112.7(2) . . ?
C142 C141 C143 108.7(2) . . ?
C144 C141 C143 108.6(2) . . ?
C14 C141 C143 108.8(2) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 123.4(3) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C11 118.6(2) . . ?
C15 C16 C161 120.3(2) . . ?
C11 C16 C161 121.1(2) . . ?
C162 C161 C164 107.3(2) . . ?
C162 C161 C163 107.3(2) . . ?
C164 C161 C163 110.0(2) . . ?
C162 C161 C16 112.7(2) . . ?
C164 C161 C16 110.5(2) . . ?
C163 C161 C16 109.1(2) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
N2 C2 C1 112.4(2) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C201 N2 C2 110.30(19) . . ?
C201 N2 C20 108.97(19) . . ?
C2 N2 C20 109.72(19) . . ?
C201 N2 Yb1 117.40(15) . . ?
C2 N2 Yb1 103.18(14) . . ?
C20 N2 Yb1 106.98(14) . . ?
N2 C201 H20A 109.5 . . ?
N2 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
N2 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N2 C20 C22 113.4(2) . . ?
N2 C20 H20D 108.9 . . ?
C22 C20 H20D 108.9 . . ?
N2 C20 H20E 108.9 . . ?
C22 C20 H20E 108.9 . . ?
H20D C20 H20E 107.7 . . ?
C21 O21 Yb1 143.88(14) . 2_656 ?
C21 O21 Yb1 113.11(13) . . ?
Yb1 O21 Yb1 102.10(6) 2_656 . ?
O21 C21 C22 118.5(2) . . ?
O21 C21 C26 122.7(2) . . ?
C22 C21 C26 118.8(2) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 C20 120.0(2) . . ?
C21 C22 C20 119.4(2) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119 . . ?
C22 C23 H23 119 . . ?
C23 C24 C25 116.4(2) . . ?
C23 C24 C241 123.3(2) . . ?
C25 C24 C241 120.2(2) . . ?
C243 C241 C244 108.5(3) . . ?
C243 C241 C24 111.3(2) . . ?
C244 C241 C24 108.3(2) . . ?
C243 C241 C242 106.9(3) . . ?
C244 C241 C242 110.3(3) . . ?
C24 C241 C242 111.5(3) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 124.6(2) . . ?
C26 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C25 C26 C21 117.6(2) . . ?
C25 C26 C261 120.1(2) . . ?
C21 C26 C261 122.3(2) . . ?
C264 C261 C263 106.7(2) . . ?
C264 C261 C26 110.6(2) . . ?
C263 C261 C26 112.6(2) . . ?
C264 C261 C262 109.5(2) . . ?
C263 C261 C262 107.0(2) . . ?
C26 C261 C262 110.3(2) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C264 H26G 109.5 . . ?
C261 C264 H26H 109.5 . . ?
H26G C264 H26H 109.5 . . ?
C261 C264 H26I 109.5 . . ?
H26G C264 H26I 109.5 . . ?
H26H C264 H26I 109.5 . . ?
C02 C01 C06 118.1(4) . . ?
C02 C01 C07 120.7(3) . . ?
C06 C01 C07 121.2(3) . . ?
C03 C02 C01 120.7(4) . . ?
C03 C02 H02 119.7 . . ?
C01 C02 H02 119.7 . . ?
C02 C03 C04 121.3(4) . . ?
C02 C03 H03 119.3 . . ?
C04 C03 H03 119.3 . . ?
C03 C04 C05 118.3(4) . . ?
C03 C04 H04 120.9 . . ?
C05 C04 H04 120.9 . . ?
C06 C05 C04 119.8(4) . . ?
C06 C05 H05 120.1 . . ?
C04 C05 H05 120.1 . . ?
C05 C06 C01 121.8(4) . . ?
C05 C06 H06 119.1 . . ?
C01 C06 H06 119.1 . . ?
C01 C07 H07A 109.5 . . ?
C01 C07 H07B 109.5 . . ?
H07A C07 H07B 109.5 . . ?
C01 C07 H07C 109.5 . . ?
H07A C07 H07C 109.5 . . ?
H07B C07 H07C 109.5 . . ?
#===END