data_global

#=================================================

# 1. SUBMISSION DETAILS

_publ_contact_author    # Name and address of author for correspondence
;
      Professor Ming-Liang Tong
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      PR China
;
_publ_contact_author_phone  '86-20-8411-0966'
_publ_contact_author_fax    '81-20-8411-2245'
_publ_contact_author_email  'tongml@mail.sysu.edu.cn'
_publ_requested_joiurnal    'Inorg. Chem.'
_publ_requested_coeditor_name ?
_publ_contact_letter
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to Inorg. Chem.

Ming-Liang Tong
;
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?

_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
 ?

_journal_techeditor_code          ?
_journal_techeditor_notes
 ?

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#=======================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
 A Six-Coordinate Ytterbium Complex Exhibiting Easy-Plane
 Anisotropy and Field-Induced Single-Ion Magnet Behavior
;

loop_
 _publ_author_name
 _publ_author_address
     'Liu, Jun-Liang'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
    'Yuan, Kang'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
     'Leng, Ji-Dong'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
     'Ungur, Liviu '
;     Division of Quantum and Physical Chemistry, Celestijnenlaan 200F
      Katholieke Universiteit Leuven 
      B-3001, Belgium
;
     'Wernsdorfer, Wolfgang'
;     Institut N¨¦el, CNRS & Universit¨¦ Joseph Fournier
      38042 Grenoble Cedex 9, France
;
     'Guo, Fu-Sheng'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
     'Chibotaru, Liviu F.'
;     Division of Quantum and Physical Chemistry, Celestijnenlaan 200F
      Katholieke Universiteit Leuven 
      B-3001, Belgium
;
     'Tong, Ming-Liang'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
#=====================================
 
 
data_Yb 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C65 H108 Cl3 N8 O19 Yb' 
_chemical_formula_weight          1584.98 
  
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 
  
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                    25.760(5) 
_cell_length_b                    15.080(5) 
_cell_length_c                    21.271(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  114.844(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      7498(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.08 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.404 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3308 
_exptl_absorpt_coefficient_mu     1.426 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8945 
_exptl_absorpt_correction_T_max   0.8945 
_exptl_absorpt_process_details    '(ABSCOR; Higashi, 1995)'
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(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   'Rigaku R-AXIS SPIDE IP' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             17508 
_diffrn_reflns_av_R_equivalents   0.0858 
_diffrn_reflns_av_sigmaI/netI     0.0816 
_diffrn_reflns_limit_h_min        -31 
_diffrn_reflns_limit_h_max        31 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          3.15 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              7060 
_reflns_number_gt                 4414 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection      'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement      'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction       'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution   'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'  
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0459P)²+96.6502P] where P=(Fo²+2Fc²)/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_extinction_coef        ? 
_refine_ls_number_reflns          7060 
_refine_ls_number_parameters      384 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1295 
_refine_ls_R_factor_gt            0.0795 
_refine_ls_wR_factor_ref          0.1798 
_refine_ls_wR_factor_gt           0.1590 
_refine_ls_goodness_of_fit_ref    1.051 
_refine_ls_restrained_S_all       1.051 
_refine_ls_shift/su_max           0.000 
_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 
Yb1 Yb 0.2500 0.2500 0.0000 0.04326(17) Uani 1 2 d S . . 
O1 O 0.1866(2) 0.2467(5) -0.1102(3) 0.0552(14) Uani 1 1 d . . . 
H1A H 0.1570 0.2663 -0.1066 0.083 Uiso 1 1 d R . . 
O2 O 0.1571(3) 0.4114(5) -0.1682(3) 0.072(2) Uani 1 1 d . . . 
O3 O 0.1757(3) 0.2782(4) 0.0252(3) 0.0568(18) Uani 1 1 d . . . 
H3C H 0.1699 0.2270 0.0377 0.085 Uiso 1 1 d R . . 
O4 O 0.1931(3) 0.2569(6) 0.1597(3) 0.0677(18) Uani 1 1 d . . . 
O5 O 0.2262(3) 0.1078(4) -0.0011(3) 0.0532(16) Uani 1 1 d . . . 
H5B H 0.2084 0.0989 -0.0444 0.080 Uiso 1 1 d R . . 
O6 O 0.2745(3) -0.0095(5) -0.0573(4) 0.067(2) Uani 1 1 d . . . 
N1 N 0.0601(3) 0.1179(6) -0.0957(4) 0.057(2) Uani 1 1 d . . . 
N2 N 0.1547(3) 0.0652(6) -0.1452(4) 0.055(2) Uani 1 1 d . . . 
H2A H 0.1595 0.0060 -0.1446 0.065 Uiso 1 1 d R . . 
N3 N 0.0807(3) 0.3185(5) -0.1040(4) 0.0547(19) Uani 1 1 d . . . 
H3B H 0.0655 0.3376 -0.1482 0.066 Uiso 1 1 d R . . 
N4 N 0.1415(3) 0.1044(6) 0.0600(4) 0.058(2) Uani 1 1 d . . . 
H4B H 0.1261 0.1201 0.0893 0.069 Uiso 1 1 d R . . 
C1 C 0.1709(4) 0.2568(8) -0.1787(4) 0.053(2) Uani 1 1 d . . . 
C2 C 0.1544(4) 0.3420(8) -0.2116(5) 0.060(3) Uani 1 1 d . . . 
C3 C 0.1373(5) 0.3481(8) -0.2842(5) 0.070(3) Uani 1 1 d . . . 
H3A H 0.1280 0.4034 -0.3054 0.084 Uiso 1 1 calc R . . 
C4 C 0.1339(5) 0.2748(9) -0.3242(5) 0.080(4) Uani 1 1 d . . . 
H4A H 0.1218 0.2799 -0.3719 0.096 Uiso 1 1 calc R . . 
C5 C 0.1492(4) 0.1932(9) -0.2916(5) 0.066(3) Uani 1 1 d . . . 
H5A H 0.1464 0.1435 -0.3188 0.080 Uiso 1 1 calc R . . 
C6 C 0.1687(4) 0.1816(8) -0.2201(5) 0.056(3) Uani 1 1 d . . . 
C7 C 0.1874(4) 0.0945(8) -0.1861(5) 0.064(3) Uani 1 1 d . . . 
H7A H 0.2278 0.0977 -0.1552 0.077 Uiso 1 1 calc R . . 
H7B H 0.1828 0.0503 -0.2212 0.077 Uiso 1 1 calc R . . 
C8 C 0.1403(6) 0.4966(9) -0.1999(6) 0.095(4) Uani 1 1 d . . . 
H8A H 0.1415 0.5390 -0.1657 0.143 Uiso 1 1 calc R . . 
H8B H 0.1021 0.4933 -0.2358 0.143 Uiso 1 1 calc R . . 
H8C H 0.1660 0.5147 -0.2196 0.143 Uiso 1 1 calc R . . 
C9 C 0.1472(4) 0.3285(7) 0.0512(4) 0.053(2) Uani 1 1 d . . . 
C10 C 0.1542(4) 0.3204(8) 0.1212(5) 0.057(3) Uani 1 1 d . . . 
C11 C 0.1208(5) 0.3722(8) 0.1452(5) 0.068(3) Uani 1 1 d . . . 
H11A H 0.1250 0.3652 0.1906 0.081 Uiso 1 1 calc R . . 
C12 C 0.0820(5) 0.4330(9) 0.1030(6) 0.085(4) Uani 1 1 d . . . 
H12A H 0.0600 0.4667 0.1194 0.102 Uiso 1 1 calc R . . 
C13 C 0.0763(5) 0.4430(8) 0.0357(6) 0.073(3) Uani 1 1 d . . . 
H13A H 0.0505 0.4845 0.0071 0.088 Uiso 1 1 calc R . . 
C14 C 0.1085(4) 0.3920(8) 0.0097(5) 0.061(3) Uani 1 1 d . . . 
C15 C 0.1008(4) 0.4029(7) -0.0640(5) 0.061(3) Uani 1 1 d . . . 
H15A H 0.0731 0.4494 -0.0861 0.073 Uiso 1 1 calc R . . 
H15B H 0.1369 0.4205 -0.0643 0.073 Uiso 1 1 calc R . . 
C16 C 0.2061(5) 0.2495(10) 0.2325(5) 0.084(3) Uani 1 1 d . . . 
H16A H 0.2377 0.2097 0.2543 0.125 Uiso 1 1 calc R . . 
H16B H 0.1733 0.2270 0.2378 0.125 Uiso 1 1 calc R . . 
H16C H 0.2159 0.3068 0.2539 0.125 Uiso 1 1 calc R . . 
C17 C 0.2365(4) 0.0235(7) 0.0227(5) 0.054(2) Uani 1 1 d . . . 
C18 C 0.2615(4) -0.0410(7) -0.0045(5) 0.059(3) Uani 1 1 d . . . 
C19 C 0.2709(5) -0.1264(8) 0.0204(6) 0.071(3) Uani 1 1 d . . . 
H19A H 0.2882 -0.1667 0.0021 0.085 Uiso 1 1 calc R . . 
C20 C 0.2550(5) -0.1538(8) 0.0725(6) 0.076(3) Uani 1 1 d . . . 
H20A H 0.2609 -0.2121 0.0883 0.091 Uiso 1 1 calc R . . 
C21 C 0.2308(5) -0.0934(8) 0.1001(6) 0.072(3) Uani 1 1 d . . . 
H21A H 0.2200 -0.1112 0.1348 0.087 Uiso 1 1 calc R . . 
C22 C 0.2216(4) -0.0028(8) 0.0766(5) 0.061(3) Uani 1 1 d . . . 
C23 C 0.1973(4) 0.0635(7) 0.1099(4) 0.059(3) Uani 1 1 d . . . 
H23A H 0.2251 0.1104 0.1305 0.070 Uiso 1 1 calc R . . 
H23B H 0.1912 0.0344 0.1469 0.070 Uiso 1 1 calc R . . 
C24 C 0.2980(5) -0.0720(8) -0.0901(6) 0.080(4) Uani 1 1 d . . . 
H24A H 0.3089 -0.0413 -0.1222 0.120 Uiso 1 1 calc R . . 
H24B H 0.2696 -0.1160 -0.1144 0.120 Uiso 1 1 calc R . . 
H24C H 0.3309 -0.1004 -0.0554 0.120 Uiso 1 1 calc R . . 
C25 C 0.0587(4) 0.0442(7) -0.1428(5) 0.060(3) Uani 1 1 d . . . 
H25A H 0.0193 0.0301 -0.1731 0.072 Uiso 1 1 calc R . . 
H25B H 0.0762 -0.0082 -0.1157 0.072 Uiso 1 1 calc R . . 
C26 C 0.0910(4) 0.0700(8) -0.1864(4) 0.064(3) Uani 1 1 d . . . 
H26A H 0.0798 0.0306 -0.2259 0.077 Uiso 1 1 calc R . . 
H26B H 0.0804 0.1299 -0.2037 0.077 Uiso 1 1 calc R . . 
C27 C 0.0172(4) 0.1854(8) -0.1341(5) 0.062(3) Uani 1 1 d . . . 
H27A H -0.0201 0.1657 -0.1388 0.075 Uiso 1 1 calc R . . 
H27B H 0.0157 0.1913 -0.1803 0.075 Uiso 1 1 calc R . . 
C28 C 0.0304(4) 0.2758(6) -0.0984(5) 0.056(3) Uani 1 1 d . . . 
H28A H -0.0028 0.3140 -0.1194 0.068 Uiso 1 1 calc R . . 
H28B H 0.0384 0.2685 -0.0499 0.068 Uiso 1 1 calc R . . 
C29 C 0.0465(4) 0.0808(8) -0.0388(5) 0.067(3) Uani 1 1 d . . . 
H29A H 0.0160 0.0375 -0.0581 0.080 Uiso 1 1 calc R . . 
H29B H 0.0331 0.1283 -0.0185 0.080 Uiso 1 1 calc R . . 
C30 C 0.0982(5) 0.0374(7) 0.0171(5) 0.065(3) Uani 1 1 d . . . 
H30A H 0.0862 0.0024 0.0468 0.078 Uiso 1 1 calc R . . 
H30B H 0.1157 -0.0023 -0.0043 0.078 Uiso 1 1 calc R . . 
Cl1 Cl 0.0000 0.3891(4) -0.2500 0.0911(14) Uani 1 2 d S . . 
Cl2 Cl 0.08339(15) 0.0931(3) 0.16886(17) 0.0998(11) Uani 1 1 d . . . 
  
  
_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 O1 2.224(5) 7 ? 
Yb1 O1 2.224(5) . ? 
Yb1 O5 2.227(7) . ? 
Yb1 O5 2.228(7) 7 ? 
Yb1 O3 2.235(6) . ? 
Yb1 O3 2.235(6) 7 ? 
Yb1 H1A 2.5253 . ? 
Yb1 H3C 2.5321 . ? 
Yb1 H5B 2.5260 . ? 
O1 C1 1.346(9) . ? 
O1 H1A 0.8507 . ? 
O2 C2 1.377(13) . ? 
O2 C8 1.431(14) . ? 
O3 C9 1.327(11) . ? 
O3 H3C 0.8500 . ? 
O4 C10 1.380(12) . ? 
O4 C16 1.445(10) . ? 
O5 C17 1.352(11) . ? 
O5 H5B 0.8495 . ? 
O6 C18 1.385(11) . ? 
O6 C24 1.447(11) . ? 
N1 C27 1.471(13) . ? 
N1 C25 1.487(12) . ? 
N1 C29 1.503(11) . ? 
N2 C26 1.504(11) . ? 
N2 C7 1.509(11) . ? 
N2 H2A 0.9006 . ? 
N3 C15 1.497(12) . ? 
N3 C28 1.497(11) . ? 
N3 H3B 0.9005 . ? 
N4 C30 1.496(12) . ? 
N4 C23 1.515(12) . ? 
N4 H4B 0.8998 . ? 
C1 C6 1.423(15) . ? 
C1 C2 1.439(15) . ? 
C2 C3 1.422(13) . ? 
C3 C4 1.375(16) . ? 
C3 H3A 0.9300 . ? 
C4 C5 1.386(17) . ? 
C4 H4A 0.9300 . ? 
C5 C6 1.398(12) . ? 
C5 H5A 0.9300 . ? 
C6 C7 1.479(15) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 H8A 0.9600 . ? 
C8 H8B 0.9600 . ? 
C8 H8C 0.9600 . ? 
C9 C14 1.397(14) . ? 
C9 C10 1.427(12) . ? 
C10 C11 1.408(13) . ? 
C11 C12 1.374(16) . ? 
C11 H11A 0.9300 . ? 
C12 C13 1.384(15) . ? 
C12 H12A 0.9300 . ? 
C13 C14 1.403(13) . ? 
C13 H13A 0.9300 . ? 
C14 C15 1.505(13) . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 H16A 0.9600 . ? 
C16 H16B 0.9600 . ? 
C16 H16C 0.9600 . ? 
C17 C22 1.410(12) . ? 
C17 C18 1.418(13) . ? 
C18 C19 1.375(14) . ? 
C19 C20 1.396(14) . ? 
C19 H19A 0.9300 . ? 
C20 C21 1.368(15) . ? 
C20 H20A 0.9300 . ? 
C21 C22 1.441(15) . ? 
C21 H21A 0.9300 . ? 
C22 C23 1.504(14) . ? 
C23 H23A 0.9700 . ? 
C23 H23B 0.9700 . ? 
C24 H24A 0.9600 . ? 
C24 H24B 0.9600 . ? 
C24 H24C 0.9600 . ? 
C25 C26 1.532(12) . ? 
C25 H25A 0.9700 . ? 
C25 H25B 0.9700 . ? 
C26 H26A 0.9700 . ? 
C26 H26B 0.9700 . ? 
C27 C28 1.528(14) . ? 
C27 H27A 0.9700 . ? 
C27 H27B 0.9700 . ? 
C28 H28A 0.9700 . ? 
C28 H28B 0.9700 . ? 
C29 C30 1.512(14) . ? 
C29 H29A 0.9700 . ? 
C29 H29B 0.9700 . ? 
C30 H30A 0.9700 . ? 
C30 H30B 0.9700 . ? 
  
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 
O1 Yb1 O1 179.996(1) 7 . ? 
O1 Yb1 O5 96.3(2) 7 . ? 
O1 Yb1 O5 83.7(2) . . ? 
O1 Yb1 O5 83.7(2) 7 7 ? 
O1 Yb1 O5 96.3(2) . 7 ? 
O5 Yb1 O5 180.0 . 7 ? 
O1 Yb1 O3 93.8(2) 7 . ? 
O1 Yb1 O3 86.2(2) . . ? 
O5 Yb1 O3 85.8(2) . . ? 
O5 Yb1 O3 94.2(2) 7 . ? 
O1 Yb1 O3 86.2(2) 7 7 ? 
O1 Yb1 O3 93.8(2) . 7 ? 
O5 Yb1 O3 94.2(2) . 7 ? 
O5 Yb1 O3 85.8(2) 7 7 ? 
O3 Yb1 O3 180.0 . 7 ? 
O1 Yb1 H1A 160.7 7 . ? 
O1 Yb1 H1A 19.3 . . ? 
O5 Yb1 H1A 86.1 . . ? 
O5 Yb1 H1A 93.9 7 . ? 
O3 Yb1 H1A 67.2 . . ? 
O3 Yb1 H1A 112.8 7 . ? 
O1 Yb1 H3C 90.3 7 . ? 
O1 Yb1 H3C 89.7 . . ? 
O5 Yb1 H3C 67.3 . . ? 
O5 Yb1 H3C 112.7 7 . ? 
O3 Yb1 H3C 19.3 . . ? 
O3 Yb1 H3C 160.7 7 . ? 
H1A Yb1 H3C 72.9 . . ? 
O1 Yb1 H5B 115.0 7 . ? 
O1 Yb1 H5B 65.0 . . ? 
O5 Yb1 H5B 19.3 . . ? 
O5 Yb1 H5B 160.7 7 . ? 
O3 Yb1 H5B 89.4 . . ? 
O3 Yb1 H5B 90.6 7 . ? 
H1A Yb1 H5B 70.1 . . ? 
H3C Yb1 H5B 73.8 . . ? 
C1 O1 Yb1 153.1(5) . . ? 
C1 O1 H1A 100.6 . . ? 
Yb1 O1 H1A 100.7 . . ? 
C2 O2 C8 116.6(9) . . ? 
C9 O3 Yb1 152.6(6) . . ? 
C9 O3 H3C 100.9 . . ? 
Yb1 O3 H3C 100.6 . . ? 
C10 O4 C16 118.3(8) . . ? 
C17 O5 Yb1 153.1(6) . . ? 
C17 O5 H5B 100.8 . . ? 
Yb1 O5 H5B 100.6 . . ? 
C18 O6 C24 117.3(9) . . ? 
C27 N1 C25 110.1(7) . . ? 
C27 N1 C29 109.2(8) . . ? 
C25 N1 C29 108.4(8) . . ? 
C26 N2 C7 112.8(7) . . ? 
C26 N2 H2A 99.5 . . ? 
C7 N2 H2A 101.1 . . ? 
C15 N3 C28 115.1(7) . . ? 
C15 N3 H3B 102.6 . . ? 
C28 N3 H3B 102.2 . . ? 
C30 N4 C23 113.4(9) . . ? 
C30 N4 H4B 99.7 . . ? 
C23 N4 H4B 100.8 . . ? 
O1 C1 C6 119.7(10) . . ? 
O1 C1 C2 121.3(9) . . ? 
C6 C1 C2 118.9(8) . . ? 
O2 C2 C3 125.7(10) . . ? 
O2 C2 C1 115.6(8) . . ? 
C3 C2 C1 118.7(10) . . ? 
C4 C3 C2 122.1(11) . . ? 
C4 C3 H3A 119.0 . . ? 
C2 C3 H3A 119.0 . . ? 
C3 C4 C5 118.2(10) . . ? 
C3 C4 H4A 120.9 . . ? 
C5 C4 H4A 120.9 . . ? 
C4 C5 C6 123.5(11) . . ? 
C4 C5 H5A 118.2 . . ? 
C6 C5 H5A 118.2 . . ? 
C5 C6 C1 118.5(10) . . ? 
C5 C6 C7 122.6(10) . . ? 
C1 C6 C7 119.0(9) . . ? 
C6 C7 N2 113.3(8) . . ? 
C6 C7 H7A 108.9 . . ? 
N2 C7 H7A 108.9 . . ? 
C6 C7 H7B 108.9 . . ? 
N2 C7 H7B 108.9 . . ? 
H7A C7 H7B 107.7 . . ? 
O2 C8 H8A 109.5 . . ? 
O2 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
O2 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
O3 C9 C14 120.2(8) . . ? 
O3 C9 C10 122.4(9) . . ? 
C14 C9 C10 117.4(9) . . ? 
O4 C10 C11 124.8(9) . . ? 
O4 C10 C9 114.9(8) . . ? 
C11 C10 C9 120.2(10) . . ? 
C12 C11 C10 121.3(10) . . ? 
C12 C11 H11A 119.3 . . ? 
C10 C11 H11A 119.3 . . ? 
C11 C12 C13 118.7(10) . . ? 
C11 C12 H12A 120.6 . . ? 
C13 C12 H12A 120.6 . . ? 
C12 C13 C14 121.6(11) . . ? 
C12 C13 H13A 119.2 . . ? 
C14 C13 H13A 119.2 . . ? 
C9 C14 C13 120.7(10) . . ? 
C9 C14 C15 118.6(8) . . ? 
C13 C14 C15 120.7(10) . . ? 
N3 C15 C14 111.3(8) . . ? 
N3 C15 H15A 109.4 . . ? 
C14 C15 H15A 109.4 . . ? 
N3 C15 H15B 109.4 . . ? 
C14 C15 H15B 109.4 . . ? 
H15A C15 H15B 108.0 . . ? 
O4 C16 H16A 109.5 . . ? 
O4 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
O4 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
O5 C17 C22 119.4(9) . . ? 
O5 C17 C18 122.9(8) . . ? 
C22 C17 C18 117.7(9) . . ? 
C19 C18 O6 124.8(9) . . ? 
C19 C18 C17 121.5(9) . . ? 
O6 C18 C17 113.7(9) . . ? 
C18 C19 C20 121.4(10) . . ? 
C18 C19 H19A 119.3 . . ? 
C20 C19 H19A 119.3 . . ? 
C21 C20 C19 118.8(11) . . ? 
C21 C20 H20A 120.6 . . ? 
C19 C20 H20A 120.6 . . ? 
C20 C21 C22 121.4(10) . . ? 
C20 C21 H21A 119.3 . . ? 
C22 C21 H21A 119.3 . . ? 
C17 C22 C21 119.2(10) . . ? 
C17 C22 C23 120.3(10) . . ? 
C21 C22 C23 120.5(9) . . ? 
C22 C23 N4 113.6(8) . . ? 
C22 C23 H23A 108.8 . . ? 
N4 C23 H23A 108.8 . . ? 
C22 C23 H23B 108.8 . . ? 
N4 C23 H23B 108.8 . . ? 
H23A C23 H23B 107.7 . . ? 
O6 C24 H24A 109.5 . . ? 
O6 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
O6 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
N1 C25 C26 110.6(8) . . ? 
N1 C25 H25A 109.5 . . ? 
C26 C25 H25A 109.5 . . ? 
N1 C25 H25B 109.5 . . ? 
C26 C25 H25B 109.5 . . ? 
H25A C25 H25B 108.1 . . ? 
N2 C26 C25 111.9(7) . . ? 
N2 C26 H26A 109.2 . . ? 
C25 C26 H26A 109.2 . . ? 
N2 C26 H26B 109.2 . . ? 
C25 C26 H26B 109.2 . . ? 
H26A C26 H26B 107.9 . . ? 
N1 C27 C28 112.5(8) . . ? 
N1 C27 H27A 109.1 . . ? 
C28 C27 H27A 109.1 . . ? 
N1 C27 H27B 109.1 . . ? 
C28 C27 H27B 109.1 . . ? 
H27A C27 H27B 107.8 . . ? 
N3 C28 C27 111.3(8) . . ? 
N3 C28 H28A 109.4 . . ? 
C27 C28 H28A 109.4 . . ? 
N3 C28 H28B 109.4 . . ? 
C27 C28 H28B 109.4 . . ? 
H28A C28 H28B 108.0 . . ? 
N1 C29 C30 111.5(8) . . ? 
N1 C29 H29A 109.3 . . ? 
C30 C29 H29A 109.3 . . ? 
N1 C29 H29B 109.3 . . ? 
C30 C29 H29B 109.3 . . ? 
H29A C29 H29B 108.0 . . ? 
N4 C30 C29 111.8(9) . . ? 
N4 C30 H30A 109.3 . . ? 
C29 C30 H30A 109.3 . . ? 
N4 C30 H30B 109.3 . . ? 
C29 C30 H30B 109.3 . . ? 
H30A C30 H30B 107.9 . . ? 
  
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 
O1 Yb1 O1 C1 -40(2) 7 . . . ? 
O5 Yb1 O1 C1 -121.9(15) . . . . ? 
O5 Yb1 O1 C1 58.1(15) 7 . . . ? 
O3 Yb1 O1 C1 151.9(15) . . . . ? 
O3 Yb1 O1 C1 -28.1(15) 7 . . . ? 
O1 Yb1 O3 C9 61.1(13) 7 . . . ? 
O1 Yb1 O3 C9 -118.9(13) . . . . ? 
O5 Yb1 O3 C9 157.2(13) . . . . ? 
O5 Yb1 O3 C9 -22.8(13) 7 . . . ? 
O3 Yb1 O3 C9 -92(7) 7 . . . ? 
O1 Yb1 O5 C17 -23.8(13) 7 . . . ? 
O1 Yb1 O5 C17 156.2(13) . . . . ? 
O5 Yb1 O5 C17 109(8) 7 . . . ? 
O3 Yb1 O5 C17 -117.2(13) . . . . ? 
O3 Yb1 O5 C17 62.8(13) 7 . . . ? 
Yb1 O1 C1 C6 97.1(16) . . . . ? 
Yb1 O1 C1 C2 -84.8(16) . . . . ? 
C8 O2 C2 C3 1.0(15) . . . . ? 
C8 O2 C2 C1 -179.3(9) . . . . ? 
O1 C1 C2 O2 1.4(13) . . . . ? 
C6 C1 C2 O2 179.5(8) . . . . ? 
O1 C1 C2 C3 -179.0(8) . . . . ? 
C6 C1 C2 C3 -0.9(14) . . . . ? 
O2 C2 C3 C4 -177.9(10) . . . . ? 
C1 C2 C3 C4 2.5(16) . . . . ? 
C2 C3 C4 C5 -1.5(17) . . . . ? 
C3 C4 C5 C6 -1.1(17) . . . . ? 
C4 C5 C6 C1 2.6(15) . . . . ? 
C4 C5 C6 C7 -176.9(10) . . . . ? 
O1 C1 C6 C5 176.6(8) . . . . ? 
C2 C1 C6 C5 -1.5(13) . . . . ? 
O1 C1 C6 C7 -3.9(13) . . . . ? 
C2 C1 C6 C7 178.0(8) . . . . ? 
C5 C6 C7 N2 -122.7(10) . . . . ? 
C1 C6 C7 N2 57.7(12) . . . . ? 
C26 N2 C7 C6 50.9(11) . . . . ? 
Yb1 O3 C9 C14 88.6(14) . . . . ? 
Yb1 O3 C9 C10 -91.9(15) . . . . ? 
C16 O4 C10 C11 -7.8(14) . . . . ? 
C16 O4 C10 C9 175.1(8) . . . . ? 
O3 C9 C10 O4 0.6(13) . . . . ? 
C14 C9 C10 O4 -179.8(9) . . . . ? 
O3 C9 C10 C11 -176.6(9) . . . . ? 
C14 C9 C10 C11 2.9(14) . . . . ? 
O4 C10 C11 C12 -178.6(11) . . . . ? 
C9 C10 C11 C12 -1.7(16) . . . . ? 
C10 C11 C12 C13 -0.3(18) . . . . ? 
C11 C12 C13 C14 0.8(18) . . . . ? 
O3 C9 C14 C13 177.2(9) . . . . ? 
C10 C9 C14 C13 -2.4(15) . . . . ? 
O3 C9 C14 C15 -1.2(14) . . . . ? 
C10 C9 C14 C15 179.2(8) . . . . ? 
C12 C13 C14 C9 0.6(17) . . . . ? 
C12 C13 C14 C15 178.9(10) . . . . ? 
C28 N3 C15 C14 49.7(11) . . . . ? 
C9 C14 C15 N3 59.7(12) . . . . ? 
C13 C14 C15 N3 -118.6(11) . . . . ? 
Yb1 O5 C17 C22 88.8(15) . . . . ? 
Yb1 O5 C17 C18 -91.6(15) . . . . ? 
C24 O6 C18 C19 2.2(15) . . . . ? 
C24 O6 C18 C17 -177.4(9) . . . . ? 
O5 C17 C18 C19 -179.4(9) . . . . ? 
C22 C17 C18 C19 0.2(15) . . . . ? 
O5 C17 C18 O6 0.1(14) . . . . ? 
C22 C17 C18 O6 179.8(9) . . . . ? 
O6 C18 C19 C20 -178.2(10) . . . . ? 
C17 C18 C19 C20 1.4(17) . . . . ? 
C18 C19 C20 C21 -1.4(18) . . . . ? 
C19 C20 C21 C22 -0.2(18) . . . . ? 
O5 C17 C22 C21 177.9(9) . . . . ? 
C18 C17 C22 C21 -1.7(15) . . . . ? 
O5 C17 C22 C23 -3.1(14) . . . . ? 
C18 C17 C22 C23 177.2(9) . . . . ? 
C20 C21 C22 C17 1.7(16) . . . . ? 
C20 C21 C22 C23 -177.2(10) . . . . ? 
C17 C22 C23 N4 60.9(13) . . . . ? 
C21 C22 C23 N4 -120.1(10) . . . . ? 
C30 N4 C23 C22 49.7(11) . . . . ? 
C27 N1 C25 C26 79.5(10) . . . . ? 
C29 N1 C25 C26 -161.1(8) . . . . ? 
C7 N2 C26 C25 -177.3(9) . . . . ? 
N1 C25 C26 N2 76.8(11) . . . . ? 
C25 N1 C27 C28 -158.7(8) . . . . ? 
C29 N1 C27 C28 82.4(10) . . . . ? 
C15 N3 C28 C27 -173.6(8) . . . . ? 
N1 C27 C28 N3 71.7(10) . . . . ? 
C27 N1 C29 C30 -159.6(9) . . . . ? 
C25 N1 C29 C30 80.4(10) . . . . ? 
C23 N4 C30 C29 -172.0(8) . . . . ? 
N1 C29 C30 N4 72.3(11) . . . . ? 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.244  0.750       396        85 ' '
   2  0.000  0.256  0.250       396        85 ' '
   3  1.000  0.744  0.750       396        85 ' '
   4  0.500  0.756  0.250       396        85 ' '
_platon_squeeze_details
;
;
  
_diffrn_measured_fraction_theta_max    0.958 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.958 
_refine_diff_density_max    1.062 
_refine_diff_density_min   -1.056 
_refine_diff_density_rms    0.118 


#================================END

#_eof
#End of Crystallographic Information File 