Supplementary Material (ESI) for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Shen, Qi'
_publ_contact_author_email       qshen@suda.edu.cn

_publ_section_title              
;
The First Bridged Lanthanide Carbene
Complex Formed through Reduction of Carbodiimide
by amine Bis(phenolate )Ytterbium(II) Complex
and Its Reactivity to Phenylisocyanate
;
loop_
_publ_author_name
'Zhu Du'
'Hui Zhou'
'Haisheng Yao'
'Yong Zhang'
'Yingming Yao'
'Qi Shen'

# Attachment 'Revised-Cif-CCDC-797476-797478-.cif'

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 797476'
#TrackingRef 'Revised-Cif-CCDC-797476-797478-.cif'

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H122 N6 O4 Yb2, 2(C7 H8)'
_chemical_formula_sum            'C89 H138 N6 O4 Yb2'
_chemical_formula_weight         1702.13

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_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                   39.054(4)
_cell_length_b                   10.6105(7)
_cell_length_c                   28.611(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 133.018(2)
_cell_angle_gamma                90.00
_cell_volume                     8668.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0539
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3544
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_T_max  0.7003
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41975
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7928
_reflns_number_gt                7204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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^)+(0.0182P)^2^+28.0732P] 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_extinction_coef       ?
_refine_ls_number_reflns         7928
_refine_ls_number_parameters     474
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.004
_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 0.508768(5) 0.600865(13) 0.315600(7) 0.01747(5) Uani 1 1 d . . .
O1 O 0.45178(7) 0.6823(2) 0.21488(10) 0.0194(5) Uani 1 1 d . . .
O2 O 0.56336(8) 0.5915(2) 0.41892(10) 0.0225(5) Uani 1 1 d . . .
N1 N 0.50229(9) 0.8124(3) 0.34638(13) 0.0192(6) Uani 1 1 d . . .
N2 N 0.44723(10) 0.5997(3) 0.32616(14) 0.0250(7) Uani 1 1 d . . .
N3 N 0.50149(10) 0.3942(3) 0.29472(13) 0.0205(6) Uani 1 1 d . . .
C1 C 0.41986(11) 0.7745(3) 0.19465(16) 0.0198(7) Uani 1 1 d . . .
C2 C 0.37149(11) 0.7630(3) 0.14014(16) 0.0198(7) Uani 1 1 d . . .
C3 C 0.34378(12) 0.8700(3) 0.12224(17) 0.0257(8) Uani 1 1 d . . .
H3 H 0.3115 0.8643 0.0843 0.031 Uiso 1 1 calc R . .
C4 C 0.35926(12) 0.9832(3) 0.15502(16) 0.0238(8) Uani 1 1 d . . .
C5 C 0.40612(12) 0.9871(3) 0.21118(16) 0.0222(7) Uani 1 1 d . . .
H5 H 0.4181 1.0611 0.2367 0.027 Uiso 1 1 calc R . .
C6 C 0.43624(11) 0.8863(3) 0.23135(15) 0.0193(7) Uani 1 1 d . . .
C7 C 0.58094(12) 0.6575(3) 0.47104(16) 0.0236(8) Uani 1 1 d . . .
C8 C 0.60639(12) 0.6036(3) 0.53268(17) 0.0261(8) Uani 1 1 d . . .
C9 C 0.61883(13) 0.6826(4) 0.58105(17) 0.0302(9) Uani 1 1 d . . .
H9 H 0.6347 0.6457 0.6216 0.036 Uiso 1 1 calc R . .
C10 C 0.60975(13) 0.8119(4) 0.57467(17) 0.0279(8) Uani 1 1 d . . .
C11 C 0.58761(12) 0.8627(4) 0.51558(16) 0.0260(8) Uani 1 1 d . . .
H11 H 0.5816 0.9507 0.5093 0.031 Uiso 1 1 calc R . .
C12 C 0.57374(12) 0.7888(3) 0.46486(16) 0.0231(8) Uani 1 1 d . . .
C13 C 0.48629(11) 0.9000(3) 0.29392(15) 0.0208(7) Uani 1 1 d . . .
H13A H 0.5069 0.8882 0.2856 0.025 Uiso 1 1 calc R . .
H13B H 0.4908 0.9874 0.3093 0.025 Uiso 1 1 calc R . .
C14 C 0.55166(12) 0.8511(3) 0.40273(16) 0.0225(8) Uani 1 1 d . . .
H14A H 0.5522 0.9434 0.4082 0.027 Uiso 1 1 calc R . .
H14B H 0.5711 0.8328 0.3930 0.027 Uiso 1 1 calc R . .
C15 C 0.47243(12) 0.8216(3) 0.36071(17) 0.0252(8) Uani 1 1 d . . .
H15A H 0.4604 0.9088 0.3524 0.030 Uiso 1 1 calc R . .
H15B H 0.4915 0.8032 0.4065 0.030 Uiso 1 1 calc R . .
C16 C 0.43166(13) 0.7308(3) 0.32059(18) 0.0270(8) Uani 1 1 d . . .
H16A H 0.4143 0.7338 0.3344 0.032 Uiso 1 1 calc R . .
H16B H 0.4100 0.7574 0.2753 0.032 Uiso 1 1 calc R . .
C17 C 0.40557(14) 0.5241(4) 0.2760(2) 0.0369(10) Uani 1 1 d . . .
H17A H 0.3845 0.5219 0.2834 0.055 Uiso 1 1 calc R . .
H17B H 0.4152 0.4381 0.2769 0.055 Uiso 1 1 calc R . .
H17C H 0.3893 0.5619 0.2341 0.055 Uiso 1 1 calc R . .
C18 C 0.46815(15) 0.5477(4) 0.38875(19) 0.0357(9) Uani 1 1 d . . .
H18A H 0.4458 0.5562 0.3938 0.054 Uiso 1 1 calc R . .
H18B H 0.4969 0.5941 0.4230 0.054 Uiso 1 1 calc R . .
H18C H 0.4756 0.4585 0.3910 0.054 Uiso 1 1 calc R . .
C19 C 0.34514(12) 0.6453(3) 0.09742(16) 0.0239(8) Uani 1 1 d . . .
C20 C 0.30470(13) 0.6141(4) 0.0937(2) 0.0345(9) Uani 1 1 d . . .
H20A H 0.2872 0.5414 0.0655 0.052 Uiso 1 1 calc R . .
H20B H 0.2837 0.6868 0.0766 0.052 Uiso 1 1 calc R . .
H20C H 0.3175 0.5941 0.1365 0.052 Uiso 1 1 calc R . .
C21 C 0.37403(13) 0.5244(3) 0.11882(17) 0.0261(8) Uani 1 1 d . . .
H21A H 0.3970 0.5357 0.1151 0.039 Uiso 1 1 calc R . .
H21B H 0.3532 0.4541 0.0916 0.039 Uiso 1 1 calc R . .
H21C H 0.3904 0.5061 0.1634 0.039 Uiso 1 1 calc R . .
C22 C 0.32411(13) 0.6767(4) 0.02968(17) 0.0314(9) Uani 1 1 d . . .
H22A H 0.3494 0.6951 0.0311 0.047 Uiso 1 1 calc R . .
H22B H 0.3036 0.7505 0.0134 0.047 Uiso 1 1 calc R . .
H22C H 0.3059 0.6047 0.0014 0.047 Uiso 1 1 calc R . .
C23 C 0.32603(13) 1.0965(4) 0.12916(18) 0.0310(9) Uani 1 1 d . . .
C24 C 0.28357(15) 1.0592(4) 0.1191(3) 0.0581(15) Uani 1 1 d . . .
H24A H 0.2940 1.0330 0.1599 0.087 Uiso 1 1 calc R . .
H24B H 0.2671 0.9892 0.0886 0.087 Uiso 1 1 calc R . .
H24C H 0.2624 1.1315 0.1022 0.087 Uiso 1 1 calc R . .
C25 C 0.30994(17) 1.1367(4) 0.0650(2) 0.0549(14) Uani 1 1 d . . .
H25A H 0.2896 1.2107 0.0485 0.082 Uiso 1 1 calc R . .
H25B H 0.2927 1.0674 0.0342 0.082 Uiso 1 1 calc R . .
H25C H 0.3374 1.1575 0.0714 0.082 Uiso 1 1 calc R . .
C26 C 0.34964(13) 1.2097(4) 0.17387(19) 0.0346(9) Uani 1 1 d . . .
H26A H 0.3597 1.1873 0.2149 0.052 Uiso 1 1 calc R . .
H26B H 0.3275 1.2801 0.1547 0.052 Uiso 1 1 calc R . .
H26C H 0.3770 1.2344 0.1808 0.052 Uiso 1 1 calc R . .
C27 C 0.62003(14) 0.4628(4) 0.54644(18) 0.0313(9) Uani 1 1 d . . .
C28 C 0.65016(16) 0.4280(4) 0.61699(19) 0.0441(11) Uani 1 1 d . . .
H28A H 0.6327 0.4458 0.6295 0.066 Uiso 1 1 calc R . .
H28B H 0.6790 0.4779 0.6435 0.066 Uiso 1 1 calc R . .
H28C H 0.6580 0.3382 0.6230 0.066 Uiso 1 1 calc R . .
C29 C 0.64847(17) 0.4301(4) 0.5292(2) 0.0486(12) Uani 1 1 d . . .
H29A H 0.6551 0.3395 0.5350 0.073 Uiso 1 1 calc R . .
H29B H 0.6780 0.4771 0.5571 0.073 Uiso 1 1 calc R . .
H29C H 0.6305 0.4528 0.4845 0.073 Uiso 1 1 calc R . .
C30 C 0.57626(16) 0.3814(4) 0.5074(2) 0.0457(11) Uani 1 1 d . . .
H30A H 0.5571 0.3975 0.4618 0.069 Uiso 1 1 calc R . .
H30B H 0.5582 0.4019 0.5188 0.069 Uiso 1 1 calc R . .
H30C H 0.5853 0.2923 0.5166 0.069 Uiso 1 1 calc R . .
C31 C 0.62215(15) 0.8899(4) 0.62963(18) 0.0361(9) Uani 1 1 d . . .
C32 C 0.5878(2) 0.8563(6) 0.6362(3) 0.0658(15) Uani 1 1 d . . .
H32A H 0.5949 0.9058 0.6708 0.099 Uiso 1 1 calc R . .
H32B H 0.5904 0.7663 0.6459 0.099 Uiso 1 1 calc R . .
H32C H 0.5558 0.8751 0.5960 0.099 Uiso 1 1 calc R . .
C33 C 0.6184(3) 1.0304(5) 0.6172(3) 0.088(2) Uani 1 1 d . . .
H33A H 0.6263 1.0766 0.6531 0.132 Uiso 1 1 calc R . .
H33B H 0.5864 1.0512 0.5778 0.132 Uiso 1 1 calc R . .
H33C H 0.6402 1.0543 0.6125 0.132 Uiso 1 1 calc R . .
C34 C 0.67151(19) 0.8610(7) 0.6924(2) 0.083(2) Uani 1 1 d . . .
H34A H 0.6939 0.8793 0.6882 0.124 Uiso 1 1 calc R . .
H34B H 0.6737 0.7719 0.7031 0.124 Uiso 1 1 calc R . .
H34C H 0.6788 0.9134 0.7264 0.124 Uiso 1 1 calc R . .
C35 C 0.5000 0.4399(4) 0.2500 0.0188(10) Uani 1 2 d S . .
C36 C 0.50827(12) 0.2571(4) 0.31325(17) 0.0251(8) Uani 1 1 d . . .
H36 H 0.4900 0.2038 0.2739 0.030 Uiso 1 1 calc R . .
C37 C 0.48997(15) 0.2370(3) 0.34526(19) 0.0314(9) Uani 1 1 d . . .
H37A H 0.5057 0.2952 0.3814 0.047 Uiso 1 1 calc R . .
H37B H 0.4962 0.1500 0.3608 0.047 Uiso 1 1 calc R . .
H37C H 0.4562 0.2527 0.3144 0.047 Uiso 1 1 calc R . .
C38 C 0.55956(15) 0.2260(4) 0.3567(2) 0.0396(10) Uani 1 1 d . . .
H38A H 0.5704 0.2470 0.3353 0.059 Uiso 1 1 calc R . .
H38B H 0.5642 0.1358 0.3669 0.059 Uiso 1 1 calc R . .
H38C H 0.5773 0.2749 0.3963 0.059 Uiso 1 1 calc R . .
C39 C 0.7555(2) 0.8669(6) 0.6703(3) 0.0704(16) Uani 1 1 d D . .
C40 C 0.7179(2) 0.8576(7) 0.6075(3) 0.0718(17) Uani 1 1 d D . .
H40 H 0.7043 0.7774 0.5889 0.086 Uiso 1 1 calc R . .
C41 C 0.6994(2) 0.9613(7) 0.5712(3) 0.0792(18) Uani 1 1 d D . .
H41 H 0.6735 0.9520 0.5265 0.095 Uiso 1 1 calc R . .
C42 C 0.7156(3) 1.0788(6) 0.5950(4) 0.0822(19) Uani 1 1 d D . .
H42 H 0.7015 1.1501 0.5676 0.099 Uiso 1 1 calc R . .
C43 C 0.7533(3) 1.0930(7) 0.6602(4) 0.096(2) Uani 1 1 d D . .
H43 H 0.7649 1.1744 0.6785 0.116 Uiso 1 1 calc R . .
C44 C 0.7744(2) 0.9823(9) 0.6994(3) 0.086(2) Uani 1 1 d . . .
H44 H 0.8007 0.9883 0.7441 0.103 Uiso 1 1 calc R . .
C45 C 0.7758(4) 0.7470(9) 0.7088(5) 0.164(5) Uani 1 1 d . . .
H45A H 0.7583 0.6746 0.6804 0.247 Uiso 1 1 calc R . .
H45B H 0.7735 0.7485 0.7409 0.247 Uiso 1 1 calc R . .
H45C H 0.8087 0.7399 0.7303 0.247 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 0.01951(8) 0.01557(8) 0.01896(8) 0.00005(6) 0.01375(7) 0.00077(6)
O1 0.0158(11) 0.0184(12) 0.0215(12) 0.0005(10) 0.0116(10) 0.0021(9)
O2 0.0237(13) 0.0243(13) 0.0176(12) 0.0015(10) 0.0134(11) 0.0042(10)
N1 0.0171(14) 0.0220(15) 0.0188(14) -0.0011(12) 0.0123(13) 0.0014(12)
N2 0.0262(16) 0.0239(16) 0.0282(16) -0.0015(13) 0.0199(14) -0.0014(13)
N3 0.0254(16) 0.0155(14) 0.0261(15) 0.0013(12) 0.0197(14) 0.0005(12)
C1 0.0171(17) 0.0230(19) 0.0202(17) 0.0028(14) 0.0130(15) 0.0010(14)
C2 0.0164(17) 0.0218(18) 0.0187(17) -0.0016(14) 0.0110(15) -0.0017(14)
C3 0.0181(18) 0.031(2) 0.0208(18) -0.0027(16) 0.0104(16) 0.0008(15)
C4 0.0229(19) 0.0239(19) 0.0243(18) 0.0002(15) 0.0159(16) 0.0040(15)
C5 0.0234(18) 0.0201(18) 0.0218(18) -0.0010(15) 0.0149(16) 0.0005(15)
C6 0.0176(17) 0.0208(18) 0.0178(16) 0.0017(14) 0.0114(15) 0.0003(14)
C7 0.0197(18) 0.032(2) 0.0191(18) 0.0006(15) 0.0130(16) 0.0014(15)
C8 0.0251(19) 0.030(2) 0.0252(19) 0.0034(16) 0.0178(17) 0.0028(16)
C9 0.028(2) 0.042(2) 0.0201(18) 0.0039(17) 0.0164(17) 0.0021(18)
C10 0.029(2) 0.037(2) 0.0250(19) -0.0045(17) 0.0210(18) -0.0023(17)
C11 0.0225(19) 0.029(2) 0.0227(19) -0.0026(16) 0.0141(17) 0.0002(15)
C12 0.0193(18) 0.0256(19) 0.0206(18) -0.0003(15) 0.0121(16) -0.0004(15)
C13 0.0195(17) 0.0181(17) 0.0188(17) 0.0043(14) 0.0108(15) 0.0045(14)
C14 0.0197(18) 0.0212(18) 0.0202(18) -0.0007(15) 0.0111(16) -0.0001(14)
C15 0.028(2) 0.025(2) 0.0284(19) -0.0007(16) 0.0218(18) 0.0039(16)
C16 0.0245(19) 0.033(2) 0.031(2) 0.0019(17) 0.0218(18) 0.0044(16)
C17 0.033(2) 0.039(2) 0.044(2) -0.009(2) 0.029(2) -0.0105(19)
C18 0.042(2) 0.037(2) 0.042(2) 0.0034(19) 0.034(2) 0.0027(19)
C19 0.0191(18) 0.0265(19) 0.0212(18) -0.0059(15) 0.0118(16) -0.0025(15)
C20 0.023(2) 0.035(2) 0.041(2) -0.0053(19) 0.0205(19) -0.0053(17)
C21 0.027(2) 0.0228(19) 0.030(2) -0.0059(16) 0.0200(18) -0.0055(15)
C22 0.027(2) 0.033(2) 0.0242(19) -0.0045(17) 0.0132(17) 0.0005(17)
C23 0.0206(19) 0.029(2) 0.030(2) -0.0020(17) 0.0120(17) 0.0084(16)
C24 0.032(2) 0.043(3) 0.091(4) -0.018(3) 0.039(3) -0.001(2)
C25 0.054(3) 0.044(3) 0.029(2) 0.006(2) 0.013(2) 0.021(2)
C26 0.029(2) 0.026(2) 0.039(2) 0.0003(18) 0.0200(19) 0.0097(17)
C27 0.035(2) 0.032(2) 0.026(2) 0.0077(17) 0.0201(19) 0.0070(17)
C28 0.053(3) 0.037(2) 0.032(2) 0.0125(19) 0.025(2) 0.009(2)
C29 0.060(3) 0.043(3) 0.056(3) 0.023(2) 0.045(3) 0.027(2)
C30 0.047(3) 0.034(2) 0.039(2) 0.003(2) 0.023(2) -0.001(2)
C31 0.045(2) 0.043(2) 0.029(2) -0.0043(19) 0.028(2) 0.001(2)
C32 0.076(4) 0.085(4) 0.071(4) -0.022(3) 0.064(3) -0.009(3)
C33 0.177(7) 0.047(3) 0.067(4) -0.027(3) 0.093(5) -0.024(4)
C34 0.055(3) 0.134(6) 0.033(3) -0.036(3) 0.019(3) 0.008(3)
C35 0.017(2) 0.015(2) 0.024(3) 0.000 0.013(2) 0.000
C36 0.0239(19) 0.036(2) 0.0226(18) -0.0020(16) 0.0188(17) -0.0031(16)
C37 0.049(2) 0.0205(19) 0.036(2) -0.0026(17) 0.033(2) -0.0060(17)
C38 0.046(3) 0.026(2) 0.054(3) 0.0105(19) 0.037(2) 0.0062(19)
C39 0.079(4) 0.080(4) 0.089(5) 0.007(4) 0.072(4) 0.014(4)
C40 0.076(4) 0.097(5) 0.069(4) -0.025(4) 0.060(4) -0.023(4)
C41 0.067(4) 0.104(5) 0.084(5) -0.007(4) 0.058(4) -0.002(4)
C42 0.105(5) 0.071(4) 0.098(5) 0.006(4) 0.080(5) 0.015(4)
C43 0.124(7) 0.097(6) 0.120(6) -0.049(5) 0.103(6) -0.054(5)
C44 0.050(3) 0.164(8) 0.051(3) -0.028(4) 0.037(3) -0.025(4)
C45 0.215(11) 0.166(10) 0.203(11) 0.091(8) 0.178(10) 0.095(9)

_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 O2 2.167(2) . ?
Yb1 N3 2.239(3) . ?
Yb1 O1 2.292(2) . ?
Yb1 C35 2.383(3) . ?
Yb1 O1 2.391(2) 2_655 ?
Yb1 N1 2.486(3) . ?
Yb1 N2 2.619(3) . ?
Yb1 Yb1 3.3244(5) 2_655 ?
O1 C1 1.364(4) . ?
O1 Yb1 2.391(2) 2_655 ?
O2 C7 1.337(4) . ?
N1 C15 1.480(4) . ?
N1 C13 1.492(4) . ?
N1 C14 1.498(4) . ?
N2 C17 1.472(5) . ?
N2 C18 1.478(5) . ?
N2 C16 1.482(5) . ?
N3 C35 1.332(3) . ?
N3 C36 1.508(5) . ?
C1 C2 1.413(5) . ?
C1 C6 1.416(5) . ?
C2 C3 1.403(5) . ?
C2 C19 1.548(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 C23 1.538(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C13 1.507(4) . ?
C7 C12 1.408(5) . ?
C7 C8 1.426(5) . ?
C8 C9 1.391(5) . ?
C8 C27 1.544(5) . ?
C9 C10 1.397(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 C31 1.534(5) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9500 . ?
C12 C14 1.500(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.513(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.533(5) . ?
C19 C22 1.540(5) . ?
C19 C20 1.544(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.523(5) . ?
C23 C24 1.528(6) . ?
C23 C25 1.541(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.520(6) . ?
C27 C29 1.531(6) . ?
C27 C28 1.534(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.517(7) . ?
C31 C32 1.518(6) . ?
C31 C34 1.521(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N3 1.332(3) 2_655 ?
C35 Yb1 2.383(3) 2_655 ?
C36 C38 1.506(5) . ?
C36 C37 1.513(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.339(8) . ?
C39 C44 1.378(9) . ?
C39 C45 1.507(10) . ?
C40 C41 1.338(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.353(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.434(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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 N3 98.43(9) . . ?
O2 Yb1 O1 160.10(8) . . ?
N3 Yb1 O1 101.32(9) . . ?
O2 Yb1 C35 121.37(8) . . ?
N3 Yb1 C35 33.31(10) . . ?
O1 Yb1 C35 77.62(8) . . ?
O2 Yb1 O1 103.61(8) . 2_655 ?
N3 Yb1 O1 104.65(9) . 2_655 ?
O1 Yb1 O1 73.72(9) . 2_655 ?
C35 Yb1 O1 75.75(8) . 2_655 ?
O2 Yb1 N1 78.55(9) . . ?
N3 Yb1 N1 162.45(9) . . ?
O1 Yb1 N1 81.87(8) . . ?
C35 Yb1 N1 158.62(9) . . ?
O1 Yb1 N1 92.83(8) 2_655 . ?
O2 Yb1 N2 88.20(9) . . ?
N3 Yb1 N2 93.84(9) . . ?
O1 Yb1 N2 88.07(8) . . ?
C35 Yb1 N2 115.95(8) . . ?
O1 Yb1 N2 156.10(8) 2_655 . ?
N1 Yb1 N2 68.90(9) . . ?
O2 Yb1 Yb1 142.52(6) . 2_655 ?
N3 Yb1 Yb1 78.92(7) . 2_655 ?
O1 Yb1 Yb1 45.98(6) . 2_655 ?
C35 Yb1 Yb1 45.77(8) . 2_655 ?
O1 Yb1 Yb1 43.59(5) 2_655 2_655 ?
N1 Yb1 Yb1 114.05(6) . 2_655 ?
N2 Yb1 Yb1 129.19(6) . 2_655 ?
C1 O1 Yb1 128.77(19) . . ?
C1 O1 Yb1 137.25(19) . 2_655 ?
Yb1 O1 Yb1 90.44(7) . 2_655 ?
C7 O2 Yb1 140.9(2) . . ?
C15 N1 C13 111.7(3) . . ?
C15 N1 C14 111.3(3) . . ?
C13 N1 C14 105.1(3) . . ?
C15 N1 Yb1 116.6(2) . . ?
C13 N1 Yb1 106.24(19) . . ?
C14 N1 Yb1 105.14(19) . . ?
C17 N2 C18 107.9(3) . . ?
C17 N2 C16 107.9(3) . . ?
C18 N2 C16 109.1(3) . . ?
C17 N2 Yb1 112.4(2) . . ?
C18 N2 Yb1 110.5(2) . . ?
C16 N2 Yb1 109.0(2) . . ?
C35 N3 C36 124.8(3) . . ?
C35 N3 Yb1 79.3(2) . . ?
C36 N3 Yb1 152.9(2) . . ?
O1 C1 C2 123.6(3) . . ?
O1 C1 C6 117.8(3) . . ?
C2 C1 C6 118.6(3) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C19 115.7(3) . . ?
C1 C2 C19 127.5(3) . . ?
C4 C3 C2 125.7(3) . . ?
C4 C3 H3 117.1 . . ?
C2 C3 H3 117.1 . . ?
C3 C4 C5 115.7(3) . . ?
C3 C4 C23 121.1(3) . . ?
C5 C4 C23 123.2(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C13 117.6(3) . . ?
C1 C6 C13 121.7(3) . . ?
O2 C7 C12 118.1(3) . . ?
O2 C7 C8 124.3(3) . . ?
C12 C7 C8 117.6(3) . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 C27 120.2(3) . . ?
C7 C8 C27 122.1(3) . . ?
C8 C9 C10 125.2(3) . . ?
C8 C9 H9 117.4 . . ?
C10 C9 H9 117.4 . . ?
C11 C10 C9 115.8(3) . . ?
C11 C10 C31 122.8(3) . . ?
C9 C10 C31 121.4(3) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 C14 119.1(3) . . ?
C7 C12 C14 119.3(3) . . ?
N1 C13 C6 116.7(3) . . ?
N1 C13 H13A 108.1 . . ?
C6 C13 H13A 108.1 . . ?
N1 C13 H13B 108.1 . . ?
C6 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
N1 C14 C12 115.6(3) . . ?
N1 C14 H14A 108.4 . . ?
C12 C14 H14A 108.4 . . ?
N1 C14 H14B 108.4 . . ?
C12 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
N1 C15 C16 111.6(3) . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C15 112.0(3) . . ?
N2 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 107.4(3) . . ?
C21 C19 C20 106.7(3) . . ?
C22 C19 C20 108.5(3) . . ?
C21 C19 C2 116.6(3) . . ?
C22 C19 C2 108.4(3) . . ?
C20 C19 C2 109.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 108.7(3) . . ?
C26 C23 C4 112.5(3) . . ?
C24 C23 C4 109.8(3) . . ?
C26 C23 C25 107.7(3) . . ?
C24 C23 C25 109.8(4) . . ?
C4 C23 C25 108.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 109.5(4) . . ?
C30 C27 C28 107.3(3) . . ?
C29 C27 C28 107.2(3) . . ?
C30 C27 C8 110.1(3) . . ?
C29 C27 C8 109.7(3) . . ?
C28 C27 C8 112.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 108.0(4) . . ?
C33 C31 C34 108.5(5) . . ?
C32 C31 C34 108.8(4) . . ?
C33 C31 C10 112.1(3) . . ?
C32 C31 C10 108.2(4) . . ?
C34 C31 C10 111.2(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 N3 137.3(4) . 2_655 ?
N3 C35 Yb1 67.41(16) . . ?
N3 C35 Yb1 155.0(3) 2_655 . ?
N3 C35 Yb1 155.0(3) . 2_655 ?
N3 C35 Yb1 67.41(16) 2_655 2_655 ?
Yb1 C35 Yb1 88.45(15) . 2_655 ?
C38 C36 N3 108.5(3) . . ?
C38 C36 C37 112.3(3) . . ?
N3 C36 C37 107.9(3) . . ?
C38 C36 H36 109.3 . . ?
N3 C36 H36 109.3 . . ?
C37 C36 H36 109.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 121.5(6) . . ?
C40 C39 C45 117.8(8) . . ?
C44 C39 C45 120.7(8) . . ?
C41 C40 C39 119.9(6) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 123.2(7) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 118.7(7) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C42 C43 C44 118.6(6) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C39 C44 C43 118.0(6) . . ?
C39 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
O2 Yb1 O1 C1 -36.5(4) . . . . ?
N3 Yb1 O1 C1 136.3(2) . . . . ?
C35 Yb1 O1 C1 159.9(3) . . . . ?
O1 Yb1 O1 C1 -121.6(2) 2_655 . . . ?
N1 Yb1 O1 C1 -26.2(2) . . . . ?
N2 Yb1 O1 C1 42.8(2) . . . . ?
Yb1 Yb1 O1 C1 -161.5(3) 2_655 . . . ?
O2 Yb1 O1 Yb1 124.9(2) . . . 2_655 ?
N3 Yb1 O1 Yb1 -62.23(9) . . . 2_655 ?
C35 Yb1 O1 Yb1 -38.65(7) . . . 2_655 ?
O1 Yb1 O1 Yb1 39.91(9) 2_655 . . 2_655 ?
N1 Yb1 O1 Yb1 135.28(9) . . . 2_655 ?
N2 Yb1 O1 Yb1 -155.76(8) . . . 2_655 ?
N3 Yb1 O2 C7 -156.4(3) . . . . ?
O1 Yb1 O2 C7 16.5(5) . . . . ?
C35 Yb1 O2 C7 177.6(3) . . . . ?
O1 Yb1 O2 C7 96.2(3) 2_655 . . . ?
N1 Yb1 O2 C7 6.1(3) . . . . ?
N2 Yb1 O2 C7 -62.8(3) . . . . ?
Yb1 Yb1 O2 C7 120.8(3) 2_655 . . . ?
O2 Yb1 N1 C15 -86.2(2) . . . . ?
N3 Yb1 N1 C15 -4.5(4) . . . . ?
O1 Yb1 N1 C15 97.4(2) . . . . ?
C35 Yb1 N1 C15 113.8(2) . . . . ?
O1 Yb1 N1 C15 170.5(2) 2_655 . . . ?
N2 Yb1 N1 C15 6.3(2) . . . . ?
Yb1 Yb1 N1 C15 131.0(2) 2_655 . . . ?
O2 Yb1 N1 C13 148.6(2) . . . . ?
N3 Yb1 N1 C13 -129.7(3) . . . . ?
O1 Yb1 N1 C13 -27.78(19) . . . . ?
C35 Yb1 N1 C13 -11.3(3) . . . . ?
O1 Yb1 N1 C13 45.33(19) 2_655 . . . ?
N2 Yb1 N1 C13 -118.8(2) . . . . ?
Yb1 Yb1 N1 C13 5.9(2) 2_655 . . . ?
O2 Yb1 N1 C14 37.57(19) . . . . ?
N3 Yb1 N1 C14 119.3(3) . . . . ?
O1 Yb1 N1 C14 -138.9(2) . . . . ?
C35 Yb1 N1 C14 -122.4(2) . . . . ?
O1 Yb1 N1 C14 -65.75(19) 2_655 . . . ?
N2 Yb1 N1 C14 130.1(2) . . . . ?
Yb1 Yb1 N1 C14 -105.21(18) 2_655 . . . ?
O2 Yb1 N2 C17 -141.4(2) . . . . ?
N3 Yb1 N2 C17 -43.0(3) . . . . ?
O1 Yb1 N2 C17 58.2(2) . . . . ?
C35 Yb1 N2 C17 -17.0(3) . . . . ?
O1 Yb1 N2 C17 98.0(3) 2_655 . . . ?
N1 Yb1 N2 C17 140.2(3) . . . . ?
Yb1 Yb1 N2 C17 35.8(3) 2_655 . . . ?
O2 Yb1 N2 C18 -20.8(2) . . . . ?
N3 Yb1 N2 C18 77.6(2) . . . . ?
O1 Yb1 N2 C18 178.8(2) . . . . ?
C35 Yb1 N2 C18 103.6(2) . . . . ?
O1 Yb1 N2 C18 -141.4(2) 2_655 . . . ?
N1 Yb1 N2 C18 -99.2(2) . . . . ?
Yb1 Yb1 N2 C18 156.4(2) 2_655 . . . ?
O2 Yb1 N2 C16 99.1(2) . . . . ?
N3 Yb1 N2 C16 -162.6(2) . . . . ?
O1 Yb1 N2 C16 -61.3(2) . . . . ?
C35 Yb1 N2 C16 -136.6(2) . . . . ?
O1 Yb1 N2 C16 -21.6(3) 2_655 . . . ?
N1 Yb1 N2 C16 20.7(2) . . . . ?
Yb1 Yb1 N2 C16 -83.7(2) 2_655 . . . ?
O2 Yb1 N3 C35 -137.11(12) . . . . ?
O1 Yb1 N3 C35 45.34(13) . . . . ?
O1 Yb1 N3 C35 -30.58(14) 2_655 . . . ?
N1 Yb1 N3 C35 144.2(3) . . . . ?
N2 Yb1 N3 C35 134.14(12) . . . . ?
Yb1 Yb1 N3 C35 4.92(10) 2_655 . . . ?
O2 Yb1 N3 C36 18.0(5) . . . . ?
O1 Yb1 N3 C36 -159.5(5) . . . . ?
C35 Yb1 N3 C36 155.1(6) . . . . ?
O1 Yb1 N3 C36 124.5(5) 2_655 . . . ?
N1 Yb1 N3 C36 -60.6(6) . . . . ?
N2 Yb1 N3 C36 -70.7(5) . . . . ?
Yb1 Yb1 N3 C36 160.1(5) 2_655 . . . ?
Yb1 O1 C1 C2 -131.4(3) . . . . ?
Yb1 O1 C1 C2 76.6(4) 2_655 . . . ?
Yb1 O1 C1 C6 47.2(4) . . . . ?
Yb1 O1 C1 C6 -104.8(3) 2_655 . . . ?
O1 C1 C2 C3 -174.5(3) . . . . ?
C6 C1 C2 C3 6.9(5) . . . . ?
O1 C1 C2 C19 5.6(5) . . . . ?
C6 C1 C2 C19 -173.0(3) . . . . ?
C1 C2 C3 C4 -3.4(5) . . . . ?
C19 C2 C3 C4 176.5(3) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C2 C3 C4 C23 177.2(3) . . . . ?
C3 C4 C5 C6 3.6(5) . . . . ?
C23 C4 C5 C6 -175.5(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C5 C6 C13 -178.8(3) . . . . ?
O1 C1 C6 C5 175.8(3) . . . . ?
C2 C1 C6 C5 -5.5(5) . . . . ?
O1 C1 C6 C13 -5.4(5) . . . . ?
C2 C1 C6 C13 173.2(3) . . . . ?
Yb1 O2 C7 C12 -23.8(5) . . . . ?
Yb1 O2 C7 C8 155.8(3) . . . . ?
O2 C7 C8 C9 -174.3(3) . . . . ?
C12 C7 C8 C9 5.4(5) . . . . ?
O2 C7 C8 C27 5.7(5) . . . . ?
C12 C7 C8 C27 -174.7(3) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C27 C8 C9 C10 177.8(4) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C8 C9 C10 C31 176.2(4) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C31 C10 C11 C12 -175.5(3) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
C10 C11 C12 C14 -177.4(3) . . . . ?
O2 C7 C12 C11 174.7(3) . . . . ?
C8 C7 C12 C11 -5.0(5) . . . . ?
O2 C7 C12 C14 -6.7(5) . . . . ?
C8 C7 C12 C14 173.6(3) . . . . ?
C15 N1 C13 C6 -56.5(4) . . . . ?
C14 N1 C13 C6 -177.2(3) . . . . ?
Yb1 N1 C13 C6 71.7(3) . . . . ?
C5 C6 C13 N1 115.7(3) . . . . ?
C1 C6 C13 N1 -63.1(4) . . . . ?
C15 N1 C14 C12 50.8(4) . . . . ?
C13 N1 C14 C12 171.8(3) . . . . ?
Yb1 N1 C14 C12 -76.3(3) . . . . ?
C11 C12 C14 N1 -117.6(3) . . . . ?
C7 C12 C14 N1 63.8(4) . . . . ?
C13 N1 C15 C16 89.7(3) . . . . ?
C14 N1 C15 C16 -153.2(3) . . . . ?
Yb1 N1 C15 C16 -32.7(3) . . . . ?
C17 N2 C16 C15 -168.1(3) . . . . ?
C18 N2 C16 C15 74.8(4) . . . . ?
Yb1 N2 C16 C15 -45.9(3) . . . . ?
N1 C15 C16 N2 53.5(4) . . . . ?
C3 C2 C19 C21 -175.7(3) . . . . ?
C1 C2 C19 C21 4.2(5) . . . . ?
C3 C2 C19 C22 63.0(4) . . . . ?
C1 C2 C19 C22 -117.0(4) . . . . ?
C3 C2 C19 C20 -54.9(4) . . . . ?
C1 C2 C19 C20 125.1(4) . . . . ?
C3 C4 C23 C26 177.7(3) . . . . ?
C5 C4 C23 C26 -3.2(5) . . . . ?
C3 C4 C23 C24 56.5(5) . . . . ?
C5 C4 C23 C24 -124.4(4) . . . . ?
C3 C4 C23 C25 -63.4(5) . . . . ?
C5 C4 C23 C25 115.7(4) . . . . ?
C9 C8 C27 C30 115.9(4) . . . . ?
C7 C8 C27 C30 -64.0(5) . . . . ?
C9 C8 C27 C29 -123.5(4) . . . . ?
C7 C8 C27 C29 56.5(5) . . . . ?
C9 C8 C27 C28 -4.1(5) . . . . ?
C7 C8 C27 C28 176.0(4) . . . . ?
C11 C10 C31 C33 -14.1(6) . . . . ?
C9 C10 C31 C33 168.4(4) . . . . ?
C11 C10 C31 C32 104.9(5) . . . . ?
C9 C10 C31 C32 -72.6(5) . . . . ?
C11 C10 C31 C34 -135.7(5) . . . . ?
C9 C10 C31 C34 46.8(6) . . . . ?
C36 N3 C35 N3 8.4(2) . . . 2_655 ?
Yb1 N3 C35 N3 174.95(10) . . . 2_655 ?
C36 N3 C35 Yb1 -166.5(3) . . . . ?
C36 N3 C35 Yb1 177.3(2) . . . 2_655 ?
Yb1 N3 C35 Yb1 -16.1(3) . . . 2_655 ?
O2 Yb1 C35 N3 52.04(15) . . . . ?
O1 Yb1 C35 N3 -134.43(14) . . . . ?
O1 Yb1 C35 N3 149.48(14) 2_655 . . . ?
N1 Yb1 C35 N3 -151.1(2) . . . . ?
N2 Yb1 C35 N3 -52.78(15) . . . . ?
Yb1 Yb1 C35 N3 -173.25(13) 2_655 . . . ?
O2 Yb1 C35 N3 -119.8(3) . . . 2_655 ?
N3 Yb1 C35 N3 -171.9(2) . . . 2_655 ?
O1 Yb1 C35 N3 53.7(3) . . . 2_655 ?
O1 Yb1 C35 N3 -22.4(3) 2_655 . . 2_655 ?
N1 Yb1 C35 N3 37.0(3) . . . 2_655 ?
N2 Yb1 C35 N3 135.3(3) . . . 2_655 ?
Yb1 Yb1 C35 N3 14.9(3) 2_655 . . 2_655 ?
O2 Yb1 C35 Yb1 -134.71(8) . . . 2_655 ?
N3 Yb1 C35 Yb1 173.25(13) . . . 2_655 ?
O1 Yb1 C35 Yb1 38.81(6) . . . 2_655 ?
O1 Yb1 C35 Yb1 -37.27(5) 2_655 . . 2_655 ?
N1 Yb1 C35 Yb1 22.15(18) . . . 2_655 ?
N2 Yb1 C35 Yb1 120.47(8) . . . 2_655 ?
C35 N3 C36 C38 79.2(4) . . . . ?
Yb1 N3 C36 C38 -70.6(6) . . . . ?
C35 N3 C36 C37 -158.8(3) . . . . ?
Yb1 N3 C36 C37 51.4(6) . . . . ?
C44 C39 C40 C41 3.5(9) . . . . ?
C45 C39 C40 C41 -178.4(6) . . . . ?
C39 C40 C41 C42 -2.9(9) . . . . ?
C40 C41 C42 C43 0.1(10) . . . . ?
C41 C42 C43 C44 1.9(10) . . . . ?
C40 C39 C44 C43 -1.5(9) . . . . ?
C45 C39 C44 C43 -179.5(6) . . . . ?
C42 C43 C44 C39 -1.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.081

#===END

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

data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 797477'
#TrackingRef 'Revised-Cif-CCDC-797476-797478-.cif'

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C96 H139 N7 O8 Yb2), 6(C7 H8), C6, C'
_chemical_formula_sum            'C241 H334 N14 O16 Yb4'
_chemical_formula_weight         4375.38

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_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                   57.606(4)
_cell_length_b                   16.9580(10)
_cell_length_c                   24.9846(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.757(2)
_cell_angle_gamma                90.00
_cell_volume                     22970(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0539
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       Platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9144
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            111192
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.35
_reflns_number_total             21007
_reflns_number_gt                16195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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^)+(0.0614P)^2^+290.2887P] 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_extinction_coef       ?
_refine_ls_number_reflns         21007
_refine_ls_number_parameters     1072
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.136
_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
Yb1 Yb 0.387075(7) -0.02403(2) 0.469477(17) 0.02838(12) Uani 1 1 d . . .
Yb2 Yb 0.344733(7) 0.31392(2) 0.585895(17) 0.02833(12) Uani 1 1 d . . .
O1 O 0.39242(11) 0.0500(3) 0.4068(3) 0.0340(15) Uani 1 1 d . . .
O2 O 0.39009(11) -0.1285(3) 0.5175(3) 0.0324(14) Uani 1 1 d . . .
O3 O 0.36744(11) -0.1109(4) 0.3929(3) 0.0359(15) Uani 1 1 d . . .
O4 O 0.37249(11) 0.3074(3) 0.6662(3) 0.0326(14) Uani 1 1 d . . .
O5 O 0.31451(11) 0.3648(4) 0.5231(3) 0.0356(15) Uani 1 1 d . . .
O6 O 0.31838(11) 0.3332(4) 0.6414(3) 0.0357(15) Uani 1 1 d . . .
O7 O 0.37335(11) 0.0626(4) 0.5245(3) 0.0354(15) Uani 1 1 d . . .
O8 O 0.34783(11) 0.2169(3) 0.5236(3) 0.0339(15) Uani 1 1 d . . .
N1 N 0.42505(13) -0.0848(4) 0.4568(3) 0.0304(17) Uani 1 1 d . . .
N2 N 0.42546(14) 0.0259(5) 0.5463(4) 0.040(2) Uani 1 1 d . . .
N3 N 0.35252(14) 0.4606(4) 0.6070(3) 0.0308(17) Uani 1 1 d . . .
N4 N 0.37685(13) 0.3628(4) 0.5459(3) 0.0336(17) Uani 1 1 d . . .
N5 N 0.34443(13) 0.0083(4) 0.4515(3) 0.0340(18) Uani 1 1 d . . .
N6 N 0.33301(13) 0.1788(4) 0.5909(3) 0.0315(17) Uani 1 1 d . . .
N7 N 0.33351(13) 0.0889(4) 0.5178(3) 0.0309(17) Uani 1 1 d . . .
C1 C 0.40868(17) 0.0689(5) 0.3815(4) 0.033(2) Uani 1 1 d . . .
C2 C 0.40844(17) 0.1428(5) 0.3553(4) 0.033(2) Uani 1 1 d . . .
C3 C 0.42669(16) 0.1575(5) 0.3309(4) 0.035(2) Uani 1 1 d . . .
H3 H 0.4269 0.2080 0.3146 0.041 Uiso 1 1 calc R . .
C4 C 0.44439(18) 0.1035(6) 0.3290(4) 0.040(2) Uani 1 1 d . . .
C5 C 0.44357(17) 0.0300(6) 0.3537(4) 0.035(2) Uani 1 1 d . . .
H5 H 0.4553 -0.0090 0.3531 0.042 Uiso 1 1 calc R . .
C6 C 0.42645(16) 0.0124(5) 0.3790(4) 0.032(2) Uani 1 1 d . . .
C7 C 0.40563(16) -0.1880(5) 0.5403(4) 0.029(2) Uani 1 1 d . . .
C8 C 0.40424(17) -0.2335(5) 0.5872(4) 0.034(2) Uani 1 1 d . . .
C9 C 0.42193(18) -0.2904(6) 0.6092(4) 0.041(2) Uani 1 1 d . . .
H9 H 0.4210 -0.3204 0.6406 0.049 Uiso 1 1 calc R . .
C10 C 0.44110(18) -0.3070(6) 0.5887(4) 0.042(2) Uani 1 1 d . . .
C11 C 0.44157(17) -0.2644(6) 0.5419(4) 0.041(2) Uani 1 1 d . . .
H11 H 0.4543 -0.2745 0.5265 0.049 Uiso 1 1 calc R . .
C12 C 0.42390(17) -0.2069(5) 0.5168(4) 0.035(2) Uani 1 1 d . . .
C13 C 0.42461(17) -0.0713(5) 0.3975(4) 0.033(2) Uani 1 1 d . . .
H13A H 0.4091 -0.0941 0.3713 0.039 Uiso 1 1 calc R . .
H13B H 0.4384 -0.1016 0.3923 0.039 Uiso 1 1 calc R . .
C14 C 0.42406(18) -0.1726(5) 0.4618(4) 0.037(2) Uani 1 1 d . . .
H14A H 0.4091 -0.1914 0.4315 0.044 Uiso 1 1 calc R . .
H14B H 0.4384 -0.1949 0.4538 0.044 Uiso 1 1 calc R . .
C15 C 0.44813(19) -0.0528(8) 0.4968(5) 0.058(2) Uani 1 1 d D . .
H15A H 0.4529 -0.0056 0.4797 0.069 Uiso 1 1 calc R . .
H15B H 0.4614 -0.0926 0.5029 0.069 Uiso 1 1 calc R . .
C16 C 0.44622(19) -0.0306(8) 0.5531(5) 0.058(2) Uani 1 1 d D . .
H16A H 0.4619 -0.0062 0.5770 0.069 Uiso 1 1 calc R . .
H16B H 0.4435 -0.0787 0.5727 0.069 Uiso 1 1 calc R . .
C17 C 0.4289(3) 0.1079(7) 0.5386(5) 0.081(5) Uani 1 1 d . . .
H17A H 0.4139 0.1367 0.5369 0.121 Uiso 1 1 calc R . .
H17B H 0.4322 0.1158 0.5030 0.121 Uiso 1 1 calc R . .
H17C H 0.4428 0.1275 0.5705 0.121 Uiso 1 1 calc R . .
C18 C 0.4243(3) 0.0175(9) 0.6041(5) 0.083(5) Uani 1 1 d . . .
H18A H 0.4399 0.0346 0.6321 0.124 Uiso 1 1 calc R . .
H18B H 0.4213 -0.0379 0.6109 0.124 Uiso 1 1 calc R . .
H18C H 0.4108 0.0502 0.6076 0.124 Uiso 1 1 calc R . .
C19 C 0.38854(19) 0.2044(6) 0.3518(5) 0.046(3) Uani 1 1 d . . .
C20 C 0.3916(2) 0.2803(7) 0.3237(5) 0.065(4) Uani 1 1 d . . .
H20A H 0.4082 0.3015 0.3429 0.097 Uiso 1 1 calc R . .
H20B H 0.3793 0.3186 0.3262 0.097 Uiso 1 1 calc R . .
H20C H 0.3894 0.2703 0.2836 0.097 Uiso 1 1 calc R . .
C21 C 0.3882(3) 0.2247(7) 0.4118(5) 0.066(4) Uani 1 1 d . . .
H21A H 0.3829 0.1785 0.4281 0.100 Uiso 1 1 calc R . .
H21B H 0.3768 0.2684 0.4092 0.100 Uiso 1 1 calc R . .
H21C H 0.4049 0.2402 0.4361 0.100 Uiso 1 1 calc R . .
C22 C 0.3632(2) 0.1700(8) 0.3172(6) 0.070(4) Uani 1 1 d . . .
H22A H 0.3627 0.1596 0.2782 0.106 Uiso 1 1 calc R . .
H22B H 0.3503 0.2079 0.3165 0.106 Uiso 1 1 calc R . .
H22C H 0.3606 0.1208 0.3347 0.106 Uiso 1 1 calc R . .
C23 C 0.46336(19) 0.1187(6) 0.2997(5) 0.045(3) Uani 1 1 d . . .
C24 C 0.4896(2) 0.1049(10) 0.3426(6) 0.086(5) Uani 1 1 d . . .
H24A H 0.4920 0.1375 0.3765 0.128 Uiso 1 1 calc R . .
H24B H 0.5018 0.1193 0.3251 0.128 Uiso 1 1 calc R . .
H24C H 0.4915 0.0492 0.3536 0.128 Uiso 1 1 calc R . .
C25 C 0.4626(3) 0.2032(7) 0.2782(7) 0.086(5) Uani 1 1 d . . .
H25A H 0.4465 0.2133 0.2491 0.128 Uiso 1 1 calc R . .
H25B H 0.4756 0.2107 0.2617 0.128 Uiso 1 1 calc R . .
H25C H 0.4651 0.2400 0.3099 0.128 Uiso 1 1 calc R . .
C26 C 0.4592(3) 0.0631(8) 0.2499(6) 0.081(4) Uani 1 1 d . . .
H26A H 0.4616 0.0086 0.2638 0.122 Uiso 1 1 calc R . .
H26B H 0.4709 0.0751 0.2304 0.122 Uiso 1 1 calc R . .
H26C H 0.4423 0.0694 0.2234 0.122 Uiso 1 1 calc R . .
C27 C 0.38261(17) -0.2200(5) 0.6097(4) 0.036(2) Uani 1 1 d . . .
C28 C 0.3842(2) -0.2766(6) 0.6590(5) 0.049(3) Uani 1 1 d . . .
H28A H 0.3995 -0.2666 0.6907 0.074 Uiso 1 1 calc R . .
H28B H 0.3842 -0.3312 0.6461 0.074 Uiso 1 1 calc R . .
H28C H 0.3700 -0.2682 0.6716 0.074 Uiso 1 1 calc R . .
C29 C 0.35815(18) -0.2375(7) 0.5601(4) 0.050(3) Uani 1 1 d . . .
H29A H 0.3445 -0.2407 0.5751 0.075 Uiso 1 1 calc R . .
H29B H 0.3597 -0.2877 0.5422 0.075 Uiso 1 1 calc R . .
H29C H 0.3549 -0.1951 0.5319 0.075 Uiso 1 1 calc R . .
C30 C 0.3818(2) -0.1358(6) 0.6307(5) 0.046(3) Uani 1 1 d . . .
H30A H 0.3968 -0.1250 0.6629 0.069 Uiso 1 1 calc R . .
H30B H 0.3674 -0.1297 0.6429 0.069 Uiso 1 1 calc R . .
H30C H 0.3805 -0.0986 0.5998 0.069 Uiso 1 1 calc R . .
C31 C 0.46040(17) -0.3695(6) 0.6154(4) 0.039(2) Uani 1 1 d . . .
C32 C 0.4759(2) -0.3437(7) 0.6750(5) 0.069(4) Uani 1 1 d . . .
H32A H 0.4852 -0.2961 0.6727 0.103 Uiso 1 1 calc R . .
H32B H 0.4874 -0.3859 0.6935 0.103 Uiso 1 1 calc R . .
H32C H 0.4651 -0.3324 0.6970 0.103 Uiso 1 1 calc R . .
C33 C 0.4778(2) -0.3850(8) 0.5818(6) 0.077(4) Uani 1 1 d . . .
H33A H 0.4682 -0.4016 0.5431 0.116 Uiso 1 1 calc R . .
H33B H 0.4895 -0.4267 0.6006 0.116 Uiso 1 1 calc R . .
H33C H 0.4869 -0.3366 0.5803 0.116 Uiso 1 1 calc R . .
C34 C 0.4481(2) -0.4476(7) 0.6189(6) 0.068(4) Uani 1 1 d . . .
H34A H 0.4390 -0.4427 0.6455 0.102 Uiso 1 1 calc R . .
H34B H 0.4607 -0.4888 0.6323 0.102 Uiso 1 1 calc R . .
H34C H 0.4366 -0.4618 0.5812 0.102 Uiso 1 1 calc R . .
C35 C 0.35711(19) -0.1872(6) 0.3992(4) 0.042(2) Uani 1 1 d . . .
H35A H 0.3434 -0.1808 0.4142 0.050 Uiso 1 1 calc R . .
H35B H 0.3699 -0.2213 0.4255 0.050 Uiso 1 1 calc R . .
C36 C 0.3480(2) -0.2220(6) 0.3410(4) 0.046(3) Uani 1 1 d . . .
H36A H 0.3348 -0.2610 0.3370 0.055 Uiso 1 1 calc R . .
H36B H 0.3616 -0.2473 0.3312 0.055 Uiso 1 1 calc R . .
C37 C 0.3383(2) -0.1489(6) 0.3046(4) 0.049(3) Uani 1 1 d . . .
H37A H 0.3389 -0.1562 0.2658 0.059 Uiso 1 1 calc R . .
H37B H 0.3211 -0.1377 0.3019 0.059 Uiso 1 1 calc R . .
C38 C 0.35530(18) -0.0829(6) 0.3351(4) 0.038(2) Uani 1 1 d . . .
H38A H 0.3676 -0.0714 0.3164 0.045 Uiso 1 1 calc R . .
H38B H 0.3458 -0.0343 0.3352 0.045 Uiso 1 1 calc R . .
C39 C 0.39059(15) 0.3506(5) 0.7010(4) 0.0285(19) Uani 1 1 d . . .
C40 C 0.41253(17) 0.3156(5) 0.7382(4) 0.033(2) Uani 1 1 d . . .
C41 C 0.43129(17) 0.3651(5) 0.7709(4) 0.037(2) Uani 1 1 d . . .
H41 H 0.4462 0.3419 0.7946 0.044 Uiso 1 1 calc R . .
C42 C 0.42917(17) 0.4480(6) 0.7704(4) 0.039(2) Uani 1 1 d . . .
C43 C 0.40695(17) 0.4802(6) 0.7352(4) 0.037(2) Uani 1 1 d . . .
H43 H 0.4049 0.5359 0.7340 0.045 Uiso 1 1 calc R . .
C44 C 0.38762(16) 0.4329(5) 0.7017(4) 0.030(2) Uani 1 1 d . . .
C45 C 0.30627(17) 0.4333(5) 0.4962(4) 0.035(2) Uani 1 1 d . . .
C46 C 0.28959(17) 0.4348(6) 0.4388(4) 0.040(2) Uani 1 1 d . . .
C47 C 0.28221(17) 0.5089(6) 0.4143(4) 0.041(2) Uani 1 1 d . . .
H47 H 0.2713 0.5107 0.3761 0.050 Uiso 1 1 calc R . .
C48 C 0.28986(17) 0.5801(6) 0.4424(5) 0.040(2) Uani 1 1 d . A .
C49 C 0.30602(17) 0.5766(5) 0.4983(4) 0.038(2) Uani 1 1 d . . .
H49 H 0.3119 0.6243 0.5183 0.046 Uiso 1 1 calc R . .
C50 C 0.31378(17) 0.5047(5) 0.5258(4) 0.036(2) Uani 1 1 d . . .
C51 C 0.36283(17) 0.4714(5) 0.6696(4) 0.034(2) Uani 1 1 d . . .
H51A H 0.3506 0.4512 0.6860 0.041 Uiso 1 1 calc R . .
H51B H 0.3645 0.5288 0.6773 0.041 Uiso 1 1 calc R . .
C52 C 0.32880(18) 0.5054(5) 0.5873(4) 0.039(2) Uani 1 1 d . . .
H52A H 0.3183 0.4851 0.6084 0.047 Uiso 1 1 calc R . .
H52B H 0.3326 0.5611 0.5987 0.047 Uiso 1 1 calc R . .
C53 C 0.36926(17) 0.4948(5) 0.5780(4) 0.035(2) Uani 1 1 d . . .
H53A H 0.3592 0.5120 0.5392 0.042 Uiso 1 1 calc R . .
H53B H 0.3777 0.5418 0.5994 0.042 Uiso 1 1 calc R . .
C54 C 0.38812(17) 0.4368(5) 0.5742(4) 0.034(2) Uani 1 1 d . . .
H54A H 0.3980 0.4607 0.5528 0.041 Uiso 1 1 calc R . .
H54B H 0.3994 0.4245 0.6130 0.041 Uiso 1 1 calc R . .
C55 C 0.39673(16) 0.3044(5) 0.5532(4) 0.039(2) Uani 1 1 d . . .
H55A H 0.4084 0.3244 0.5357 0.058 Uiso 1 1 calc R . .
H55B H 0.3896 0.2547 0.5349 0.058 Uiso 1 1 calc R . .
H55C H 0.4053 0.2952 0.5938 0.058 Uiso 1 1 calc R . .
C56 C 0.36473(18) 0.3769(6) 0.4845(4) 0.038(2) Uani 1 1 d . . .
H56A H 0.3522 0.4182 0.4788 0.057 Uiso 1 1 calc R . .
H56B H 0.3569 0.3281 0.4661 0.057 Uiso 1 1 calc R . .
H56C H 0.3771 0.3937 0.4678 0.057 Uiso 1 1 calc R . .
C57 C 0.41559(16) 0.2263(5) 0.7443(4) 0.032(2) Uani 1 1 d . . .
C58 C 0.41414(18) 0.1853(6) 0.6883(4) 0.044(2) Uani 1 1 d . . .
H58A H 0.3983 0.1977 0.6590 0.065 Uiso 1 1 calc R . .
H58B H 0.4156 0.1282 0.6942 0.065 Uiso 1 1 calc R . .
H58C H 0.4276 0.2041 0.6760 0.065 Uiso 1 1 calc R . .
C59 C 0.39513(18) 0.1922(6) 0.7640(4) 0.042(2) Uani 1 1 d . . .
H59A H 0.3959 0.2166 0.8001 0.063 Uiso 1 1 calc R . .
H59B H 0.3974 0.1350 0.7692 0.063 Uiso 1 1 calc R . .
H59C H 0.3790 0.2031 0.7353 0.063 Uiso 1 1 calc R . .
C60 C 0.44007(17) 0.2013(6) 0.7877(4) 0.043(2) Uani 1 1 d . . .
H60A H 0.4536 0.2195 0.7753 0.065 Uiso 1 1 calc R . .
H60B H 0.4406 0.1437 0.7910 0.065 Uiso 1 1 calc R . .
H60C H 0.4418 0.2247 0.8247 0.065 Uiso 1 1 calc R . .
C61 C 0.45057(19) 0.4975(6) 0.8081(5) 0.047(3) Uani 1 1 d . . .
C62 C 0.4738(2) 0.4778(7) 0.7936(6) 0.066(4) Uani 1 1 d . . .
H62A H 0.4784 0.4227 0.8034 0.099 Uiso 1 1 calc R . .
H62B H 0.4873 0.5123 0.8154 0.099 Uiso 1 1 calc R . .
H62C H 0.4704 0.4859 0.7529 0.099 Uiso 1 1 calc R . .
C63 C 0.4552(3) 0.4769(9) 0.8703(6) 0.088(5) Uani 1 1 d . . .
H63A H 0.4403 0.4880 0.8797 0.132 Uiso 1 1 calc R . .
H63B H 0.4689 0.5086 0.8947 0.132 Uiso 1 1 calc R . .
H63C H 0.4593 0.4208 0.8765 0.132 Uiso 1 1 calc R . .
C64 C 0.4462(2) 0.5855(6) 0.7988(6) 0.068(4) Uani 1 1 d . . .
H64A H 0.4422 0.5977 0.7583 0.103 Uiso 1 1 calc R . .
H64B H 0.4611 0.6143 0.8210 0.103 Uiso 1 1 calc R . .
H64C H 0.4324 0.6014 0.8111 0.103 Uiso 1 1 calc R . .
C65 C 0.28041(18) 0.3575(6) 0.4060(4) 0.042(2) Uani 1 1 d . . .
C66 C 0.2632(2) 0.3733(7) 0.3456(4) 0.061(3) Uani 1 1 d . . .
H66A H 0.2482 0.3993 0.3469 0.091 Uiso 1 1 calc R . .
H66B H 0.2588 0.3233 0.3250 0.091 Uiso 1 1 calc R . .
H66C H 0.2715 0.4075 0.3261 0.091 Uiso 1 1 calc R . .
C67 C 0.2666(2) 0.3092(6) 0.4375(5) 0.054(3) Uani 1 1 d . . .
H67A H 0.2523 0.3394 0.4393 0.081 Uiso 1 1 calc R . .
H67B H 0.2776 0.2977 0.4761 0.081 Uiso 1 1 calc R . .
H67C H 0.2608 0.2597 0.4171 0.081 Uiso 1 1 calc R . .
C68 C 0.3022(2) 0.3092(6) 0.4015(5) 0.056(3) Uani 1 1 d . . .
H68A H 0.2959 0.2643 0.3761 0.084 Uiso 1 1 calc R . .
H68B H 0.3121 0.2900 0.4393 0.084 Uiso 1 1 calc R . .
H68C H 0.3124 0.3425 0.3864 0.084 Uiso 1 1 calc R . .
C69 C 0.28077(18) 0.6609(6) 0.4131(5) 0.048(3) Uani 1 1 d D . .
C70 C 0.3024(4) 0.7054(15) 0.4068(12) 0.086(7) Uiso 0.60 1 d PD A 1
H70A H 0.3104 0.6731 0.3856 0.129 Uiso 0.60 1 calc PR A 1
H70B H 0.3142 0.7171 0.4446 0.129 Uiso 0.60 1 calc PR A 1
H70C H 0.2966 0.7547 0.3863 0.129 Uiso 0.60 1 calc PR A 1
C70' C 0.2534(4) 0.660(2) 0.3888(16) 0.082(11) Uiso 0.40 1 d PD A 2
H70D H 0.2475 0.7109 0.3709 0.123 Uiso 0.40 1 calc PR A 2
H70E H 0.2466 0.6501 0.4192 0.123 Uiso 0.40 1 calc PR A 2
H70F H 0.2481 0.6180 0.3602 0.123 Uiso 0.40 1 calc PR A 2
C71 C 0.2693(5) 0.7089(14) 0.4493(10) 0.084(7) Uiso 0.60 1 d PD A 1
H71A H 0.2631 0.7590 0.4302 0.126 Uiso 0.60 1 calc PR A 1
H71B H 0.2818 0.7195 0.4865 0.126 Uiso 0.60 1 calc PR A 1
H71C H 0.2557 0.6792 0.4546 0.126 Uiso 0.60 1 calc PR A 1
C71' C 0.2886(9) 0.664(3) 0.3608(15) 0.118(15) Uiso 0.40 1 d PD A 2
H71D H 0.2779 0.6302 0.3311 0.176 Uiso 0.40 1 calc PR A 2
H71E H 0.3057 0.6466 0.3709 0.176 Uiso 0.40 1 calc PR A 2
H71F H 0.2873 0.7189 0.3468 0.176 Uiso 0.40 1 calc PR A 2
C72 C 0.2613(4) 0.6493(16) 0.3552(9) 0.093(8) Uiso 0.60 1 d PD A 1
H72A H 0.2482 0.6149 0.3588 0.139 Uiso 0.60 1 calc PR A 1
H72B H 0.2688 0.6250 0.3294 0.139 Uiso 0.60 1 calc PR A 1
H72C H 0.2542 0.7005 0.3399 0.139 Uiso 0.60 1 calc PR A 1
C72' C 0.2942(10) 0.733(3) 0.445(2) 0.126(17) Uiso 0.40 1 d P A 2
H72D H 0.2892 0.7800 0.4209 0.190 Uiso 0.40 1 calc PR A 2
H72E H 0.3120 0.7257 0.4558 0.190 Uiso 0.40 1 calc PR A 2
H72F H 0.2899 0.7408 0.4797 0.190 Uiso 0.40 1 calc PR A 2
C73 C 0.3245(2) 0.3072(8) 0.7000(5) 0.056(3) Uani 1 1 d U . .
H73A H 0.3376 0.3412 0.7256 0.067 Uiso 1 1 calc R . .
H73B H 0.3306 0.2521 0.7041 0.067 Uiso 1 1 calc R . .
C74 C 0.3021(2) 0.3127(10) 0.7147(5) 0.080(3) Uani 1 1 d DU . .
H74A H 0.3051 0.3462 0.7488 0.096 Uiso 1 1 calc R . .
H74B H 0.2971 0.2596 0.7233 0.096 Uiso 1 1 calc R . .
C75 C 0.2823(2) 0.3472(9) 0.6663(5) 0.067(3) Uani 1 1 d DU . .
H75A H 0.2794 0.4029 0.6738 0.080 Uiso 1 1 calc R . .
H75B H 0.2668 0.3174 0.6585 0.080 Uiso 1 1 calc R . .
C76 C 0.29177(18) 0.3408(7) 0.6166(4) 0.049(2) Uani 1 1 d U . .
H76A H 0.2846 0.2941 0.5930 0.059 Uiso 1 1 calc R . .
H76B H 0.2873 0.3885 0.5924 0.059 Uiso 1 1 calc R . .
C77 C 0.35068(17) 0.0535(5) 0.4965(4) 0.032(2) Uani 1 1 d . . .
C78 C 0.32100(17) 0.0149(6) 0.4072(4) 0.039(2) Uani 1 1 d . . .
C79 C 0.31334(19) 0.0834(7) 0.3773(4) 0.047(3) Uani 1 1 d . . .
H79 H 0.3233 0.1292 0.3880 0.057 Uiso 1 1 calc R . .
C80 C 0.2916(2) 0.0875(9) 0.3322(6) 0.073(4) Uani 1 1 d . . .
H80 H 0.2865 0.1358 0.3126 0.088 Uiso 1 1 calc R . .
C81 C 0.2770(2) 0.0199(10) 0.3154(6) 0.079(4) Uani 1 1 d . . .
H81 H 0.2623 0.0212 0.2832 0.095 Uiso 1 1 calc R . .
C82 C 0.2842(2) -0.0483(8) 0.3460(6) 0.069(4) Uani 1 1 d . . .
H82 H 0.2740 -0.0938 0.3357 0.083 Uiso 1 1 calc R . .
C83 C 0.30566(19) -0.0517(6) 0.3911(5) 0.052(3) Uani 1 1 d . . .
H83 H 0.3103 -0.0995 0.4118 0.063 Uiso 1 1 calc R . .
C84 C 0.33870(15) 0.1625(5) 0.5463(4) 0.029(2) Uani 1 1 d . . .
C85 C 0.32963(17) 0.1166(5) 0.6267(4) 0.034(2) Uani 1 1 d . . .
C86 C 0.34964(18) 0.0661(6) 0.6536(4) 0.040(2) Uani 1 1 d . . .
H86 H 0.3647 0.0713 0.6461 0.048 Uiso 1 1 calc R . .
C87 C 0.3473(2) 0.0090(6) 0.6911(5) 0.052(3) Uani 1 1 d . . .
H87 H 0.3610 -0.0240 0.7101 0.063 Uiso 1 1 calc R . .
C88 C 0.3253(2) -0.0004(7) 0.7010(5) 0.056(3) Uani 1 1 d . . .
H88 H 0.3235 -0.0410 0.7256 0.067 Uiso 1 1 calc R . .
C89 C 0.3059(2) 0.0497(7) 0.6749(5) 0.051(3) Uani 1 1 d . . .
H89 H 0.2908 0.0437 0.6820 0.061 Uiso 1 1 calc R . .
C90 C 0.30816(19) 0.1088(6) 0.6385(4) 0.042(2) Uani 1 1 d . . .
H90 H 0.2948 0.1439 0.6218 0.051 Uiso 1 1 calc R . .
C91 C 0.31067(16) 0.0497(5) 0.5128(4) 0.034(2) Uani 1 1 d . . .
C92 C 0.28857(16) 0.0916(7) 0.4910(4) 0.043(2) Uani 1 1 d . . .
H92 H 0.2886 0.1440 0.4776 0.052 Uiso 1 1 calc R . .
C93 C 0.2669(2) 0.0563(10) 0.4891(6) 0.071(4) Uani 1 1 d . . .
H93 H 0.2519 0.0847 0.4748 0.086 Uiso 1 1 calc R . .
C94 C 0.2669(3) -0.0193(11) 0.5078(6) 0.082(5) Uani 1 1 d . . .
H94 H 0.2519 -0.0430 0.5073 0.098 Uiso 1 1 calc R . .
C95 C 0.2886(3) -0.0615(8) 0.5273(6) 0.071(4) Uani 1 1 d . . .
H95 H 0.2884 -0.1147 0.5389 0.086 Uiso 1 1 calc R . .
C96 C 0.31083(8) -0.0269(3) 0.5303(2) 0.046(3) Uani 1 1 d . . .
H96 H 0.3258 -0.0556 0.5442 0.055 Uiso 1 1 calc R . .
C97 C 0.14731(8) 0.0454(3) 0.1298(2) 0.121(6) Uiso 1 1 d R . .
C98 C 0.14088(8) 0.0775(3) 0.0755(2) 0.099(5) Uiso 1 1 d R . .
H98 H 0.1519 0.0735 0.0547 0.119 Uiso 1 1 d R . .
C99 C 0.11833(8) 0.1154(3) 0.0518(2) 0.101(5) Uiso 1 1 d R . .
H99 H 0.1139 0.1373 0.0147 0.121 Uiso 1 1 calc R . .
C100 C 0.10221(8) 0.1212(3) 0.0823(2) 0.114(6) Uiso 1 1 d R . .
H100 H 0.0868 0.1471 0.0660 0.137 Uiso 1 1 calc R . .
C101 C 0.10864(8) 0.0892(3) 0.1365(2) 0.130(7) Uiso 1 1 d R . .
H101 H 0.0976 0.0931 0.1574 0.155 Uiso 1 1 calc R . .
C102 C 0.13119(8) 0.0512(3) 0.1603(2) 0.109(6) Uiso 1 1 d R . .
H102 H 0.1356 0.0293 0.1974 0.131 Uiso 1 1 calc R . .
C103 C 0.17104(8) -0.0014(3) 0.1656(2) 0.250(16) Uiso 1 1 d R . .
H10A H 0.1728 -0.0486 0.1447 0.374 Uiso 1 1 calc R . .
H10B H 0.1695 -0.0170 0.2021 0.374 Uiso 1 1 calc R . .
H10C H 0.1856 0.0322 0.1725 0.374 Uiso 1 1 calc R . .
C104 C 0.48453(8) 0.2965(3) 0.5244(2) 0.164(9) Uiso 1 1 d R . .
C105 C 0.50099(8) 0.2591(3) 0.5715(2) 0.117(6) Uiso 1 1 d R . .
H105 H 0.5095 0.2887 0.6046 0.140 Uiso 1 1 calc R . .
C106 C 0.50504(8) 0.1785(3) 0.5701(2) 0.132(7) Uiso 1 1 d R . .
H106 H 0.5163 0.1529 0.6023 0.159 Uiso 1 1 calc R . .
C107 C 0.49263(8) 0.1352(3) 0.5216(2) 0.143(8) Uiso 1 1 d R . .
H107 H 0.4954 0.0801 0.5207 0.171 Uiso 1 1 calc R . .
C108 C 0.47617(8) 0.1726(3) 0.4745(2) 0.132(7) Uiso 1 1 d R . .
H108 H 0.4677 0.1430 0.4414 0.158 Uiso 1 1 calc R . .
C109 C 0.47212(8) 0.2532(3) 0.4759(2) 0.122(6) Uiso 1 1 d R . .
H109 H 0.4609 0.2788 0.4437 0.146 Uiso 1 1 calc R . .
C110 C 0.47667(8) 0.3791(3) 0.5184(2) 0.249(16) Uiso 1 1 d R . .
H11D H 0.4636 0.3866 0.4815 0.374 Uiso 1 1 calc R . .
H11E H 0.4908 0.4130 0.5206 0.374 Uiso 1 1 calc R . .
H11F H 0.4704 0.3930 0.5490 0.374 Uiso 1 1 calc R . .
C111 C 0.30171(8) 0.2793(3) 0.1752(2) 0.181(10) Uiso 1 1 d RD . .
C112 C 0.29341(8) 0.3100(3) 0.1204(2) 0.146(8) Uiso 1 1 d R . .
H112 H 0.2962 0.2820 0.0902 0.175 Uiso 1 1 calc R . .
C113 C 0.28102(8) 0.3818(3) 0.1097(2) 0.194(11) Uiso 1 1 d R . .
H113 H 0.2753 0.4027 0.0723 0.233 Uiso 1 1 calc R . .
C114 C 0.27693(8) 0.4228(3) 0.1539(2) 0.163(9) Uiso 1 1 d R . .
H114 H 0.2685 0.4718 0.1466 0.195 Uiso 1 1 calc R . .
C115 C 0.28522(8) 0.3921(3) 0.2087(2) 0.238(15) Uiso 1 1 d R . .
H115 H 0.2824 0.4202 0.2388 0.286 Uiso 1 1 calc R . .
C116 C 0.29761(8) 0.3204(3) 0.2193(2) 0.224(14) Uiso 1 1 d R . .
H116 H 0.3033 0.2994 0.2568 0.269 Uiso 1 1 calc R . .
C117 C 0.31339(8) 0.1978(3) 0.1767(2) 0.266(17) Uiso 1 1 d RD . .
H11A H 0.3072 0.1741 0.1387 0.399 Uiso 1 1 calc R . .
H11B H 0.3091 0.1639 0.2037 0.399 Uiso 1 1 calc R . .
H11C H 0.3314 0.2032 0.1886 0.399 Uiso 1 1 calc R . .
C118 C 0.48634(8) 0.2481(3) 0.7065(2) 0.080(10) Uiso 0.50 1 d PRD . .
C119 C 0.50148(8) 0.2806(3) 0.7574(2) 0.080(6) Uiso 0.50 1 d PR . .
C120 C 0.51481(8) 0.2318(3) 0.8018(2) 0.110(15) Uiso 0.50 1 d PR . .
C121 C 0.51299(8) 0.1503(3) 0.7953(2) 0.13(2) Uiso 0.50 1 d PR . .
C122 C 0.49785(8) 0.1178(3) 0.7444(2) 0.129(10) Uiso 0.50 1 d PR . .
C123 C 0.48453(8) 0.1667(3) 0.7000(2) 0.108(16) Uiso 0.50 1 d PR . .
C124 C 0.46949(8) 0.3284(3) 0.6671(2) 0.070(7) Uiso 0.50 1 d PRD . .

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 0.0266(2) 0.0280(2) 0.0326(2) 0.00047(17) 0.01259(17) 0.00360(16)
Yb2 0.0259(2) 0.0239(2) 0.0335(2) -0.00152(17) 0.00786(17) 0.00097(16)
O1 0.033(3) 0.030(3) 0.044(4) 0.001(3) 0.020(3) 0.006(3)
O2 0.032(3) 0.031(3) 0.035(3) 0.003(3) 0.013(3) 0.007(3)
O3 0.039(4) 0.032(3) 0.037(4) 0.002(3) 0.014(3) 0.003(3)
O4 0.030(3) 0.028(3) 0.035(3) -0.001(3) 0.006(3) -0.002(3)
O5 0.033(3) 0.031(3) 0.038(4) -0.001(3) 0.007(3) 0.007(3)
O6 0.033(3) 0.039(4) 0.034(4) 0.005(3) 0.010(3) 0.004(3)
O7 0.024(3) 0.043(4) 0.035(4) -0.009(3) 0.005(3) 0.001(3)
O8 0.038(4) 0.028(3) 0.039(4) -0.006(3) 0.017(3) -0.005(3)
N1 0.035(4) 0.026(4) 0.033(4) 0.004(3) 0.015(3) 0.003(3)
N2 0.031(4) 0.041(5) 0.047(5) -0.019(4) 0.014(4) 0.001(4)
N3 0.036(4) 0.023(4) 0.033(4) -0.002(3) 0.012(4) -0.001(3)
N4 0.032(4) 0.030(4) 0.043(5) 0.001(4) 0.018(4) 0.002(3)
N5 0.025(4) 0.030(4) 0.048(5) -0.012(4) 0.014(4) -0.002(3)
N6 0.030(4) 0.023(4) 0.044(5) -0.001(3) 0.016(4) -0.004(3)
N7 0.026(4) 0.024(4) 0.048(5) -0.007(3) 0.019(4) -0.003(3)
C1 0.036(5) 0.037(5) 0.025(5) 0.001(4) 0.009(4) -0.002(4)
C2 0.036(5) 0.034(5) 0.034(5) -0.008(4) 0.018(4) 0.000(4)
C3 0.034(5) 0.029(5) 0.040(5) 0.002(4) 0.011(4) -0.008(4)
C4 0.040(5) 0.037(5) 0.052(6) 0.004(5) 0.027(5) 0.002(5)
C5 0.031(5) 0.041(5) 0.038(5) 0.003(4) 0.019(4) 0.008(4)
C6 0.029(5) 0.028(5) 0.042(5) 0.009(4) 0.017(4) 0.009(4)
C7 0.033(5) 0.029(5) 0.025(5) 0.001(4) 0.010(4) 0.005(4)
C8 0.038(5) 0.031(5) 0.034(5) -0.004(4) 0.013(4) -0.002(4)
C9 0.040(6) 0.040(6) 0.039(6) 0.010(5) 0.009(5) 0.007(5)
C10 0.041(6) 0.040(6) 0.046(6) 0.009(5) 0.014(5) 0.008(5)
C11 0.029(5) 0.044(6) 0.048(6) -0.005(5) 0.010(5) 0.016(4)
C12 0.034(5) 0.029(5) 0.040(5) 0.000(4) 0.011(4) 0.004(4)
C13 0.035(5) 0.038(5) 0.034(5) 0.004(4) 0.023(4) 0.001(4)
C14 0.036(5) 0.031(5) 0.046(6) -0.003(4) 0.018(5) 0.012(4)
C15 0.032(4) 0.079(6) 0.060(5) -0.007(5) 0.013(4) 0.000(4)
C16 0.032(4) 0.079(6) 0.060(5) -0.007(5) 0.013(4) 0.000(4)
C17 0.086(10) 0.067(9) 0.059(8) 0.012(7) -0.014(7) -0.039(8)
C18 0.079(9) 0.101(11) 0.038(7) 0.012(7) -0.021(6) -0.036(8)
C19 0.047(6) 0.043(6) 0.053(7) 0.014(5) 0.024(5) 0.012(5)
C20 0.092(10) 0.047(7) 0.075(9) 0.024(6) 0.054(8) 0.026(7)
C21 0.109(11) 0.045(7) 0.068(8) 0.008(6) 0.061(8) 0.018(7)
C22 0.056(8) 0.072(9) 0.079(9) 0.029(7) 0.018(7) 0.017(7)
C23 0.044(6) 0.041(6) 0.059(7) 0.009(5) 0.031(5) 0.004(5)
C24 0.043(7) 0.118(12) 0.109(12) 0.027(10) 0.043(8) 0.002(8)
C25 0.097(11) 0.058(8) 0.143(14) 0.032(9) 0.095(11) 0.007(7)
C26 0.105(11) 0.086(10) 0.081(10) -0.018(8) 0.069(9) -0.008(9)
C27 0.031(5) 0.035(5) 0.042(6) 0.003(4) 0.012(4) -0.001(4)
C28 0.056(7) 0.049(6) 0.054(7) 0.010(5) 0.035(6) 0.005(5)
C29 0.040(6) 0.070(7) 0.051(6) 0.007(6) 0.031(5) -0.005(5)
C30 0.052(6) 0.040(6) 0.053(6) -0.003(5) 0.027(5) 0.000(5)
C31 0.035(5) 0.033(5) 0.046(6) 0.004(5) 0.007(5) 0.011(4)
C32 0.047(7) 0.062(8) 0.078(9) -0.003(7) -0.004(6) 0.016(6)
C33 0.063(8) 0.087(10) 0.089(10) 0.031(8) 0.034(8) 0.038(8)
C34 0.057(8) 0.052(7) 0.082(9) 0.014(7) 0.008(7) 0.012(6)
C35 0.049(6) 0.033(5) 0.046(6) 0.000(5) 0.019(5) -0.003(5)
C36 0.049(6) 0.036(6) 0.053(7) -0.011(5) 0.019(5) -0.013(5)
C37 0.051(6) 0.058(7) 0.035(6) -0.009(5) 0.009(5) -0.013(6)
C38 0.041(6) 0.041(6) 0.032(5) -0.002(4) 0.013(4) 0.005(5)
C39 0.028(5) 0.026(4) 0.030(5) -0.001(4) 0.008(4) -0.007(4)
C40 0.037(5) 0.029(5) 0.033(5) 0.003(4) 0.012(4) -0.006(4)
C41 0.030(5) 0.037(5) 0.044(6) -0.003(5) 0.013(4) 0.000(4)
C42 0.029(5) 0.041(6) 0.046(6) -0.019(5) 0.010(5) -0.011(4)
C43 0.037(5) 0.033(5) 0.043(6) 0.001(4) 0.014(5) -0.001(4)
C44 0.029(5) 0.030(5) 0.028(5) 0.002(4) 0.006(4) -0.005(4)
C45 0.030(5) 0.035(5) 0.042(6) 0.006(5) 0.016(4) 0.003(4)
C46 0.030(5) 0.044(6) 0.045(6) 0.003(5) 0.012(5) 0.005(4)
C47 0.030(5) 0.048(6) 0.040(6) 0.014(5) 0.005(4) 0.011(5)
C48 0.027(5) 0.036(5) 0.058(7) 0.005(5) 0.015(5) 0.000(4)
C49 0.034(5) 0.027(5) 0.054(6) 0.006(5) 0.016(5) 0.008(4)
C50 0.038(5) 0.033(5) 0.037(5) -0.006(4) 0.015(4) 0.004(4)
C51 0.036(5) 0.026(5) 0.039(5) -0.003(4) 0.012(4) -0.001(4)
C52 0.043(6) 0.026(5) 0.048(6) -0.007(4) 0.014(5) -0.001(4)
C53 0.038(5) 0.029(5) 0.039(5) -0.002(4) 0.013(4) -0.009(4)
C54 0.033(5) 0.039(5) 0.031(5) -0.001(4) 0.011(4) -0.004(4)
C55 0.023(5) 0.037(5) 0.061(7) 0.008(5) 0.021(5) 0.001(4)
C56 0.043(6) 0.040(5) 0.037(5) 0.001(4) 0.021(5) 0.004(5)
C57 0.026(5) 0.036(5) 0.033(5) 0.007(4) 0.007(4) 0.001(4)
C58 0.039(6) 0.037(5) 0.051(6) 0.003(5) 0.009(5) 0.014(5)
C59 0.042(6) 0.040(6) 0.044(6) 0.009(5) 0.015(5) -0.002(5)
C60 0.036(5) 0.049(6) 0.038(6) 0.009(5) 0.003(5) -0.003(5)
C61 0.039(6) 0.036(5) 0.067(8) -0.012(5) 0.018(5) -0.005(5)
C62 0.045(7) 0.051(7) 0.100(10) -0.020(7) 0.023(7) -0.019(6)
C63 0.075(10) 0.105(12) 0.069(9) -0.037(9) 0.005(8) -0.044(9)
C64 0.037(6) 0.048(7) 0.097(10) -0.022(7) -0.006(6) -0.007(5)
C65 0.035(5) 0.040(6) 0.044(6) 0.002(5) 0.004(5) 0.001(5)
C66 0.062(7) 0.058(7) 0.039(6) -0.007(6) -0.013(6) 0.008(6)
C67 0.050(7) 0.039(6) 0.056(7) -0.008(5) -0.004(6) -0.002(5)
C68 0.048(7) 0.049(7) 0.058(7) -0.019(6) 0.001(6) 0.011(5)
C69 0.044(6) 0.033(5) 0.067(7) 0.011(5) 0.019(6) 0.007(5)
C73 0.043(5) 0.080(7) 0.046(6) 0.015(5) 0.019(5) 0.009(5)
C74 0.058(5) 0.125(7) 0.060(5) 0.017(6) 0.026(5) 0.019(6)
C75 0.041(5) 0.107(7) 0.056(5) 0.000(5) 0.020(4) 0.007(5)
C76 0.031(5) 0.070(6) 0.048(5) -0.005(5) 0.016(4) -0.003(5)
C77 0.036(5) 0.024(5) 0.038(5) 0.001(4) 0.012(4) 0.003(4)
C78 0.026(5) 0.052(6) 0.039(6) -0.011(5) 0.011(4) 0.004(5)
C79 0.041(6) 0.058(7) 0.038(6) -0.004(5) 0.008(5) 0.005(5)
C80 0.061(8) 0.089(10) 0.066(9) 0.001(8) 0.015(7) 0.018(8)
C81 0.048(8) 0.114(13) 0.057(8) -0.014(9) -0.006(6) 0.014(8)
C82 0.036(6) 0.079(9) 0.077(9) -0.038(8) -0.001(6) 0.002(6)
C83 0.037(6) 0.041(6) 0.072(8) -0.015(6) 0.011(6) -0.001(5)
C84 0.019(4) 0.027(5) 0.040(5) 0.003(4) 0.009(4) 0.004(4)
C85 0.040(5) 0.035(5) 0.028(5) -0.003(4) 0.011(4) 0.000(4)
C86 0.037(5) 0.040(6) 0.040(6) 0.005(5) 0.008(5) 0.009(5)
C87 0.059(7) 0.046(6) 0.053(7) 0.003(6) 0.022(6) 0.012(6)
C88 0.069(8) 0.044(6) 0.064(8) 0.001(6) 0.034(7) -0.003(6)
C89 0.058(7) 0.055(7) 0.056(7) -0.007(6) 0.041(6) -0.014(6)
C90 0.044(6) 0.036(5) 0.048(6) 0.001(5) 0.017(5) 0.000(5)
C91 0.027(5) 0.039(5) 0.038(5) -0.018(4) 0.013(4) -0.015(4)
C92 0.024(5) 0.057(7) 0.047(6) -0.005(5) 0.008(4) 0.006(5)
C93 0.027(6) 0.119(13) 0.067(9) -0.013(9) 0.013(6) -0.008(7)
C94 0.057(9) 0.120(14) 0.079(10) -0.026(10) 0.038(8) -0.036(9)
C95 0.085(10) 0.055(8) 0.092(10) -0.014(7) 0.053(9) -0.036(7)
C96 0.038(6) 0.042(6) 0.065(7) -0.008(5) 0.028(5) -0.012(5)

_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 2.109(6) . ?
Yb1 O2 2.114(6) . ?
Yb1 O7 2.325(6) . ?
Yb1 O3 2.377(6) . ?
Yb1 N5 2.407(7) . ?
Yb1 N1 2.533(7) . ?
Yb1 N2 2.534(8) . ?
Yb1 C77 2.745(9) . ?
Yb2 O5 2.095(6) . ?
Yb2 O4 2.103(6) . ?
Yb2 O8 2.313(6) . ?
Yb2 O6 2.399(6) . ?
Yb2 N6 2.403(7) . ?
Yb2 N4 2.522(7) . ?
Yb2 N3 2.551(7) . ?
Yb2 C84 2.731(9) . ?
O1 C1 1.333(10) . ?
O2 C7 1.341(10) . ?
O3 C38 1.453(11) . ?
O3 C35 1.455(11) . ?
O4 C39 1.329(10) . ?
O5 C45 1.346(11) . ?
O6 C76 1.452(11) . ?
O6 C73 1.455(12) . ?
O7 C77 1.265(10) . ?
O8 C84 1.284(10) . ?
N1 C15 1.471(12) . ?
N1 C13 1.492(11) . ?
N1 C14 1.497(11) . ?
N2 C17 1.426(14) . ?
N2 C18 1.476(15) . ?
N2 C16 1.497(13) . ?
N3 C51 1.483(11) . ?
N3 C52 1.494(12) . ?
N3 C53 1.504(11) . ?
N4 C56 1.474(11) . ?
N4 C54 1.478(11) . ?
N4 C55 1.479(11) . ?
N5 C77 1.305(11) . ?
N5 C78 1.432(12) . ?
N6 C84 1.293(11) . ?
N6 C85 1.439(11) . ?
N7 C77 1.407(11) . ?
N7 C84 1.417(11) . ?
N7 C91 1.442(10) . ?
C1 C2 1.413(13) . ?
C1 C6 1.420(12) . ?
C2 C3 1.404(12) . ?
C2 C19 1.531(13) . ?
C3 C4 1.383(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(13) . ?
C4 C23 1.528(13) . ?
C5 C6 1.371(12) . ?
C5 H5 0.9500 . ?
C6 C13 1.508(12) . ?
C7 C12 1.405(12) . ?
C7 C8 1.429(12) . ?
C8 C9 1.376(13) . ?
C8 C27 1.547(13) . ?
C9 C10 1.395(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(14) . ?
C10 C31 1.518(13) . ?
C11 C12 1.396(12) . ?
C11 H11 0.9500 . ?
C12 C14 1.494(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.494(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.507(14) . ?
C19 C22 1.536(16) . ?
C19 C21 1.543(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.513(16) . ?
C23 C25 1.526(15) . ?
C23 C24 1.547(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.527(13) . ?
C27 C28 1.540(13) . ?
C27 C29 1.559(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(15) . ?
C31 C34 1.520(15) . ?
C31 C33 1.534(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.490(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.513(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.407(12) . ?
C39 C40 1.421(12) . ?
C40 C41 1.394(13) . ?
C40 C57 1.527(12) . ?
C41 C42 1.410(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(13) . ?
C42 C61 1.525(13) . ?
C43 C44 1.398(12) . ?
C43 H43 0.9500 . ?
C44 C51 1.529(12) . ?
C45 C50 1.408(13) . ?
C45 C46 1.431(13) . ?
C46 C47 1.400(13) . ?
C46 C65 1.542(14) . ?
C47 C48 1.392(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(14) . ?
C48 C69 1.559(13) . ?
C49 C50 1.397(13) . ?
C49 H49 0.9500 . ?
C50 C52 1.486(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.492(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60 1.519(12) . ?
C57 C59 1.535(13) . ?
C57 C58 1.540(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C64 1.518(15) . ?
C61 C63 1.527(17) . ?
C61 C62 1.534(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.523(13) . ?
C65 C68 1.532(14) . ?
C65 C67 1.533(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70' 1.486(18) . ?
C69 C70 1.507(16) . ?
C69 C72 1.514(16) . ?
C69 C71' 1.520(19) . ?
C69 C71 1.524(16) . ?
C69 C72' 1.53(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73 C74 1.463(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.473(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.518(14) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C78 C79 1.371(14) . ?
C78 C83 1.406(14) . ?
C79 C80 1.375(16) . ?
C79 H79 0.9500 . ?
C80 C81 1.398(19) . ?
C80 H80 0.9500 . ?
C81 C82 1.371(19) . ?
C81 H81 0.9500 . ?
C82 C83 1.364(15) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C85 C90 1.372(13) . ?
C85 C86 1.410(13) . ?
C86 C87 1.385(14) . ?
C86 H86 0.9500 . ?
C87 C88 1.382(15) . ?
C87 H87 0.9500 . ?
C88 C89 1.379(16) . ?
C88 H88 0.9500 . ?
C89 C90 1.388(14) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.369(10) . ?
C91 C92 1.397(13) . ?
C92 C93 1.369(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.37(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.38(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(13) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 C102 1.3901 . ?
C97 C103 1.5726 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3899 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3899 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 C109 1.3900 . ?
C104 C105 1.3900 . ?
C104 C110 1.4638 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 C117 1.5324 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 C120 0.339(6) 2_656 ?
C118 C119 1.088(8) 2_656 ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C118 C121 1.6592 2_656 ?
C118 C124 1.7656 . ?
C119 C119 0.350(10) 2_656 ?
C119 C118 1.088(8) 2_656 ?
C119 C120 1.3900 . ?
C119 C120 1.678(8) 2_656 ?
C120 C118 0.339(6) 2_656 ?
C120 C123 1.1058 2_656 ?
C120 C121 1.3900 . ?
C120 C119 1.678(8) 2_656 ?
C120 C124 1.905(5) 2_656 ?
C121 C123 0.315(5) 2_656 ?
C121 C122 1.124(8) 2_656 ?
C121 C122 1.3900 . ?
C121 C118 1.6593 2_656 ?
C122 C122 0.303(10) 2_656 ?
C122 C121 1.124(8) 2_656 ?
C122 C123 1.3900 . ?
C122 C123 1.640(8) 2_656 ?
C123 C121 0.315(5) 2_656 ?
C123 C120 1.1058 2_656 ?
C123 C122 1.640(8) 2_656 ?
C124 C120 1.905(5) 2_656 ?

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 O2 156.3(2) . . ?
O1 Yb1 O7 103.2(2) . . ?
O2 Yb1 O7 100.0(2) . . ?
O1 Yb1 O3 85.4(2) . . ?
O2 Yb1 O3 82.1(2) . . ?
O7 Yb1 O3 134.7(2) . . ?
O1 Yb1 N5 97.0(2) . . ?
O2 Yb1 N5 100.4(2) . . ?
O7 Yb1 N5 55.7(2) . . ?
O3 Yb1 N5 79.3(2) . . ?
O1 Yb1 N1 78.5(2) . . ?
O2 Yb1 N1 79.7(2) . . ?
O7 Yb1 N1 144.2(2) . . ?
O3 Yb1 N1 81.0(2) . . ?
N5 Yb1 N1 160.0(2) . . ?
O1 Yb1 N2 93.1(3) . . ?
O2 Yb1 N2 88.1(3) . . ?
O7 Yb1 N2 74.1(2) . . ?
O3 Yb1 N2 150.8(2) . . ?
N5 Yb1 N2 129.8(2) . . ?
N1 Yb1 N2 70.2(2) . . ?
O1 Yb1 C77 102.3(2) . . ?
O2 Yb1 C77 100.7(2) . . ?
O7 Yb1 C77 27.3(2) . . ?
O3 Yb1 C77 107.4(2) . . ?
N5 Yb1 C77 28.4(3) . . ?
N1 Yb1 C77 171.6(3) . . ?
N2 Yb1 C77 101.4(3) . . ?
O5 Yb2 O4 155.1(2) . . ?
O5 Yb2 O8 91.3(2) . . ?
O4 Yb2 O8 113.4(2) . . ?
O5 Yb2 O6 81.3(2) . . ?
O4 Yb2 O6 83.2(2) . . ?
O8 Yb2 O6 133.9(2) . . ?
O5 Yb2 N6 104.8(2) . . ?
O4 Yb2 N6 92.1(2) . . ?
O8 Yb2 N6 56.2(2) . . ?
O6 Yb2 N6 81.7(2) . . ?
O5 Yb2 N4 95.9(2) . . ?
O4 Yb2 N4 88.4(2) . . ?
O8 Yb2 N4 74.5(2) . . ?
O6 Yb2 N4 151.2(2) . . ?
N6 Yb2 N4 126.2(2) . . ?
O5 Yb2 N3 78.3(2) . . ?
O4 Yb2 N3 80.2(2) . . ?
O8 Yb2 N3 141.7(2) . . ?
O6 Yb2 N3 81.3(2) . . ?
N6 Yb2 N3 162.1(2) . . ?
N4 Yb2 N3 70.1(2) . . ?
O5 Yb2 C84 98.3(2) . . ?
O4 Yb2 C84 105.0(2) . . ?
O8 Yb2 C84 28.0(2) . . ?
O6 Yb2 C84 108.0(2) . . ?
N6 Yb2 C84 28.3(2) . . ?
N4 Yb2 C84 100.7(2) . . ?
N3 Yb2 C84 169.6(3) . . ?
C1 O1 Yb1 142.8(6) . . ?
C7 O2 Yb1 141.8(5) . . ?
C38 O3 C35 108.7(7) . . ?
C38 O3 Yb1 122.4(5) . . ?
C35 O3 Yb1 124.4(5) . . ?
C39 O4 Yb2 140.4(5) . . ?
C45 O5 Yb2 142.5(6) . . ?
C76 O6 C73 108.6(7) . . ?
C76 O6 Yb2 123.3(5) . . ?
C73 O6 Yb2 123.7(5) . . ?
C77 O7 Yb1 95.2(5) . . ?
C84 O8 Yb2 94.4(5) . . ?
C15 N1 C13 109.1(7) . . ?
C15 N1 C14 111.2(8) . . ?
C13 N1 C14 104.3(7) . . ?
C15 N1 Yb1 112.6(6) . . ?
C13 N1 Yb1 109.7(5) . . ?
C14 N1 Yb1 109.6(5) . . ?
C17 N2 C18 106.2(10) . . ?
C17 N2 C16 119.9(10) . . ?
C18 N2 C16 97.3(9) . . ?
C17 N2 Yb1 110.4(7) . . ?
C18 N2 Yb1 113.0(6) . . ?
C16 N2 Yb1 109.4(6) . . ?
C51 N3 C52 106.3(7) . . ?
C51 N3 C53 111.5(7) . . ?
C52 N3 C53 108.0(7) . . ?
C51 N3 Yb2 108.6(5) . . ?
C52 N3 Yb2 110.5(5) . . ?
C53 N3 Yb2 111.9(5) . . ?
C56 N4 C54 109.8(7) . . ?
C56 N4 C55 108.1(7) . . ?
C54 N4 C55 108.3(7) . . ?
C56 N4 Yb2 108.2(5) . . ?
C54 N4 Yb2 110.6(5) . . ?
C55 N4 Yb2 111.8(5) . . ?
C77 N5 C78 122.3(8) . . ?
C77 N5 Yb1 90.4(5) . . ?
C78 N5 Yb1 142.9(6) . . ?
C84 N6 C85 120.4(7) . . ?
C84 N6 Yb2 90.1(5) . . ?
C85 N6 Yb2 146.2(6) . . ?
C77 N7 C84 120.7(7) . . ?
C77 N7 C91 120.5(7) . . ?
C84 N7 C91 118.8(7) . . ?
O1 C1 C2 122.4(8) . . ?
O1 C1 C6 119.4(8) . . ?
C2 C1 C6 118.2(8) . . ?
C3 C2 C1 117.9(8) . . ?
C3 C2 C19 120.7(8) . . ?
C1 C2 C19 121.4(8) . . ?
C4 C3 C2 124.5(9) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 116.0(8) . . ?
C3 C4 C23 124.1(9) . . ?
C5 C4 C23 119.9(8) . . ?
C6 C5 C4 122.3(8) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 121.0(8) . . ?
C5 C6 C13 118.8(8) . . ?
C1 C6 C13 119.7(8) . . ?
O2 C7 C12 118.8(8) . . ?
O2 C7 C8 122.6(8) . . ?
C12 C7 C8 118.6(8) . . ?
C9 C8 C7 117.8(8) . . ?
C9 C8 C27 122.5(8) . . ?
C7 C8 C27 119.6(8) . . ?
C8 C9 C10 124.5(9) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C11 C10 C9 116.7(9) . . ?
C11 C10 C31 121.0(9) . . ?
C9 C10 C31 122.2(9) . . ?
C10 C11 C12 121.7(9) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 120.4(9) . . ?
C11 C12 C14 117.1(8) . . ?
C7 C12 C14 122.2(8) . . ?
N1 C13 C6 118.0(8) . . ?
N1 C13 H13A 107.8 . . ?
C6 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
C6 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C12 C14 N1 118.5(8) . . ?
C12 C14 H14A 107.7 . . ?
N1 C14 H14A 107.7 . . ?
C12 C14 H14B 107.7 . . ?
N1 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
N1 C15 C16 113.3(9) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 N2 111.3(9) . . ?
C15 C16 H16A 109.4 . . ?
N2 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
N2 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C2 113.9(9) . . ?
C20 C19 C22 107.5(10) . . ?
C2 C19 C22 108.9(9) . . ?
C20 C19 C21 107.7(9) . . ?
C2 C19 C21 110.6(9) . . ?
C22 C19 C21 108.2(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 108.6(11) . . ?
C26 C23 C4 110.3(9) . . ?
C25 C23 C4 112.7(8) . . ?
C26 C23 C24 108.9(10) . . ?
C25 C23 C24 107.0(11) . . ?
C4 C23 C24 109.3(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 108.0(8) . . ?
C30 C27 C8 112.7(8) . . ?
C28 C27 C8 111.1(8) . . ?
C30 C27 C29 109.1(8) . . ?
C28 C27 C29 108.1(8) . . ?
C8 C27 C29 107.8(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C31 C32 109.2(8) . . ?
C10 C31 C34 110.3(8) . . ?
C32 C31 C34 109.0(10) . . ?
C10 C31 C33 113.4(9) . . ?
C32 C31 C33 108.0(10) . . ?
C34 C31 C33 106.8(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 105.6(8) . . ?
O3 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 101.3(8) . . ?
C35 C36 H36A 111.5 . . ?
C37 C36 H36A 111.5 . . ?
C35 C36 H36B 111.5 . . ?
C37 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
C38 C37 C36 104.8(8) . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
O3 C38 C37 105.7(8) . . ?
O3 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
O4 C39 C44 118.9(8) . . ?
O4 C39 C40 121.7(8) . . ?
C44 C39 C40 119.4(8) . . ?
C41 C40 C39 118.3(8) . . ?
C41 C40 C57 119.9(8) . . ?
C39 C40 C57 121.8(8) . . ?
C40 C41 C42 123.2(9) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C43 C42 C41 117.0(8) . . ?
C43 C42 C61 123.4(9) . . ?
C41 C42 C61 119.6(9) . . ?
C42 C43 C44 121.8(9) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 120.1(8) . . ?
C43 C44 C51 118.8(8) . . ?
C39 C44 C51 120.9(8) . . ?
O5 C45 C50 118.9(8) . . ?
O5 C45 C46 121.4(8) . . ?
C50 C45 C46 119.7(9) . . ?
C47 C46 C45 117.0(9) . . ?
C47 C46 C65 122.2(9) . . ?
C45 C46 C65 120.8(8) . . ?
C48 C47 C46 124.2(9) . . ?
C48 C47 H47 117.9 . . ?
C46 C47 H47 117.9 . . ?
C47 C48 C49 117.3(9) . . ?
C47 C48 C69 121.8(9) . . ?
C49 C48 C69 120.9(9) . . ?
C48 C49 C50 121.6(9) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C45 120.1(9) . . ?
C49 C50 C52 118.5(8) . . ?
C45 C50 C52 121.3(8) . . ?
N3 C51 C44 118.1(7) . . ?
N3 C51 H51A 107.8 . . ?
C44 C51 H51A 107.8 . . ?
N3 C51 H51B 107.8 . . ?
C44 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C50 C52 N3 119.0(8) . . ?
C50 C52 H52A 107.6 . . ?
N3 C52 H52A 107.6 . . ?
C50 C52 H52B 107.6 . . ?
N3 C52 H52B 107.6 . . ?
H52A C52 H52B 107.0 . . ?
C54 C53 N3 112.1(7) . . ?
C54 C53 H53A 109.2 . . ?
N3 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
N3 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N4 C54 C53 112.2(7) . . ?
N4 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
N4 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 C57 C40 113.3(8) . . ?
C60 C57 C59 107.1(8) . . ?
C40 C57 C59 109.4(8) . . ?
C60 C57 C58 105.9(8) . . ?
C40 C57 C58 112.7(7) . . ?
C59 C57 C58 108.1(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 C61 C42 112.9(9) . . ?
C64 C61 C63 110.1(11) . . ?
C42 C61 C63 109.1(9) . . ?
C64 C61 C62 107.0(9) . . ?
C42 C61 C62 108.7(9) . . ?
C63 C61 C62 108.9(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C68 107.3(9) . . ?
C66 C65 C67 108.9(9) . . ?
C68 C65 C67 109.4(9) . . ?
C66 C65 C46 111.6(8) . . ?
C68 C65 C46 110.5(8) . . ?
C67 C65 C46 109.0(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70' C69 C70 140(2) . . ?
C70' C69 C72 42.9(16) . . ?
C70 C69 C72 109.7(16) . . ?
C70' C69 C71' 103(2) . . ?
C70 C69 C71' 52.8(19) . . ?
C72 C69 C71' 62(2) . . ?
C70' C69 C71 68.7(18) . . ?
C70 C69 C71 109.4(16) . . ?
C72 C69 C71 107.9(16) . . ?
C71' C69 C71 143(2) . . ?
C70' C69 C72' 120(3) . . ?
C70 C69 C72' 50(2) . . ?
C72 C69 C72' 133(2) . . ?
C71' C69 C72' 100(3) . . ?
C71 C69 C72' 60(2) . . ?
C70' C69 C48 108.9(16) . . ?
C70 C69 C48 109.3(12) . . ?
C72 C69 C48 111.0(13) . . ?
C71' C69 C48 107(2) . . ?
C71 C69 C48 109.5(12) . . ?
C72' C69 C48 115(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
C69 C70' H70D 109.5 . . ?
C69 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C69 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
C69 C71' H71D 109.5 . . ?
C69 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C69 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
C69 C72' H72D 109.5 . . ?
C69 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C69 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
O6 C73 C74 107.3(9) . . ?
O6 C73 H73A 110.3 . . ?
C74 C73 H73A 110.3 . . ?
O6 C73 H73B 110.3 . . ?
C74 C73 H73B 110.3 . . ?
H73A C73 H73B 108.5 . . ?
C73 C74 C75 108.8(10) . . ?
C73 C74 H74A 109.9 . . ?
C75 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
C75 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C74 C75 C76 104.7(9) . . ?
C74 C75 H75A 110.8 . . ?
C76 C75 H75A 110.8 . . ?
C74 C75 H75B 110.8 . . ?
C76 C75 H75B 110.8 . . ?
H75A C75 H75B 108.9 . . ?
O6 C76 C75 106.0(8) . . ?
O6 C76 H76A 110.5 . . ?
C75 C76 H76A 110.5 . . ?
O6 C76 H76B 110.5 . . ?
C75 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
O7 C77 N5 118.7(8) . . ?
O7 C77 N7 117.7(8) . . ?
N5 C77 N7 123.5(8) . . ?
O7 C77 Yb1 57.5(4) . . ?
N5 C77 Yb1 61.3(5) . . ?
N7 C77 Yb1 172.2(7) . . ?
C79 C78 C83 117.9(9) . . ?
C79 C78 N5 122.2(9) . . ?
C83 C78 N5 119.8(9) . . ?
C78 C79 C80 121.7(12) . . ?
C78 C79 H79 119.1 . . ?
C80 C79 H79 119.1 . . ?
C79 C80 C81 119.5(13) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C82 C81 C80 119.1(12) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C83 C82 C81 121.0(12) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C78 120.6(12) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
O8 C84 N6 119.2(8) . . ?
O8 C84 N7 117.3(8) . . ?
N6 C84 N7 123.3(8) . . ?
O8 C84 Yb2 57.6(4) . . ?
N6 C84 Yb2 61.7(5) . . ?
N7 C84 Yb2 171.5(6) . . ?
C90 C85 C86 119.3(9) . . ?
C90 C85 N6 121.7(8) . . ?
C86 C85 N6 118.8(8) . . ?
C87 C86 C85 119.9(10) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C88 C87 C86 120.4(10) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C87 119.3(11) . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C88 C89 C90 121.1(10) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C89 120.0(10) . . ?
C85 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C96 C91 C92 120.9(8) . . ?
C96 C91 N7 120.2(8) . . ?
C92 C91 N7 118.9(9) . . ?
C93 C92 C91 119.4(11) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C94 C93 C92 120.2(13) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 120.3(12) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C94 C95 C96 120.6(12) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C95 118.6(8) . . ?
C91 C96 H96 120.7 . . ?
C95 C96 H96 120.7 . . ?
C98 C97 C102 120.0 . . ?
C98 C97 C103 130.3 . . ?
C102 C97 C103 109.7 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H102 120.0 . . ?
C97 C102 H102 120.0 . . ?
C97 C103 H10A 109.5 . . ?
C97 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C97 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C109 C104 C105 120.0 . . ?
C109 C104 C110 111.5 . . ?
C105 C104 C110 128.5 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C104 C109 C108 120.0 . . ?
C104 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C104 C110 H11D 109.5 . . ?
C104 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C104 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C117 111.3 . . ?
C116 C111 C117 128.6 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C120 C118 C119 149.3(18) 2_656 2_656 ?
C120 C118 C119 144.7(15) 2_656 . ?
C119 C118 C119 8.3(3) 2_656 . ?
C120 C118 C123 29.0(13) 2_656 . ?
C119 C118 C123 127.0(3) 2_656 . ?
C119 C118 C123 120.0 . . ?
C120 C118 C121 33.7(10) 2_656 2_656 ?
C119 C118 C121 121.0(6) 2_656 2_656 ?
C119 C118 C121 114.1(3) . 2_656 ?
C123 C118 C121 6.2(3) . 2_656 ?
C120 C118 C124 109.4(14) 2_656 . ?
C119 C118 C124 98.6(3) 2_656 . ?
C119 C118 C124 105.1 . . ?
C123 C118 C124 134.1 . . ?
C121 C118 C124 140.2(3) 2_656 . ?
C119 C119 C118 145.3(9) 2_656 2_656 ?
C119 C119 C120 141.4(5) 2_656 . ?
C118 C119 C120 7.1(3) 2_656 . ?
C119 C119 C118 26.5(7) 2_656 . ?
C118 C119 C118 125.9(3) 2_656 . ?
C120 C119 C118 120.0 . . ?
C119 C119 C120 31.1(4) 2_656 2_656 ?
C118 C119 C120 119.49(12) 2_656 2_656 ?
C120 C119 C120 113.73(16) . 2_656 ?
C118 C119 C120 6.7(2) . 2_656 ?
C118 C120 C123 142.5(18) 2_656 2_656 ?
C118 C120 C119 23.5(15) 2_656 . ?
C123 C120 C119 125.4(5) 2_656 . ?
C118 C120 C121 138.6(14) 2_656 . ?
C123 C120 C121 6.3(5) 2_656 . ?
C119 C120 C121 120.0 . . ?
C118 C120 C119 28.6(13) 2_656 2_656 ?
C123 C120 C119 118.3(7) 2_656 2_656 ?
C119 C120 C119 7.47(19) . 2_656 ?
C121 C120 C119 112.99(17) . 2_656 ?
C118 C120 C124 60.9(11) 2_656 2_656 ?
C123 C120 C124 148.9(7) 2_656 2_656 ?
C119 C120 C124 82.6(3) . 2_656 ?
C121 C120 C124 155.3(2) . 2_656 ?
C119 C120 C124 88.93(11) 2_656 2_656 ?
C123 C121 C122 143.5(19) 2_656 2_656 ?
C123 C121 C122 138.7(17) 2_656 . ?
C122 C121 C122 6.6(3) 2_656 . ?
C123 C121 C120 22.7(15) 2_656 . ?
C122 C121 C120 126.0(2) 2_656 . ?
C122 C121 C120 120.0 . . ?
C123 C121 C118 28.4(12) 2_656 2_656 ?
C122 C121 C118 118.5(6) 2_656 2_656 ?
C122 C121 C118 112.6(3) . 2_656 ?
C120 C121 C118 7.8(3) . 2_656 ?
C122 C122 C121 148.0(8) 2_656 2_656 ?
C122 C122 C121 25.4(6) 2_656 . ?
C121 C122 C121 127.1(3) 2_656 . ?
C122 C122 C123 142.3(4) 2_656 . ?
C121 C122 C123 7.7(3) 2_656 . ?
C121 C122 C123 120.0 . . ?
C122 C122 C123 31.2(4) 2_656 2_656 ?
C121 C122 C123 120.00(9) 2_656 2_656 ?
C121 C122 C123 7.29(19) . 2_656 ?
C123 C122 C123 113.01(17) . 2_656 ?
C121 C123 C120 151(2) 2_656 2_656 ?
C121 C123 C122 28.7(16) 2_656 . ?
C120 C123 C122 127.6(5) 2_656 . ?
C121 C123 C118 145.4(16) 2_656 . ?
C120 C123 C118 8.5(5) 2_656 . ?
C122 C123 C118 120.0 . . ?
C121 C123 C122 34.0(15) 2_656 2_656 ?
C120 C123 C122 121.3(7) 2_656 2_656 ?
C122 C123 C122 6.49(19) . 2_656 ?
C118 C123 C122 113.76(17) . 2_656 ?
C118 C124 C120 9.7(3) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.146

#===END

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

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 797478'
#TrackingRef 'Revised-Cif-CCDC-797476-797478-.cif'

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H29 N5 O4, 0.5(C8 H16 O2)'
_chemical_formula_sum            'C33 H37 N5 O5'
_chemical_formula_weight         583.68

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0023(19)
_cell_length_b                   10.691(2)
_cell_length_c                   16.123(3)
_cell_angle_alpha                91.893(3)
_cell_angle_beta                 96.746(4)
_cell_angle_gamma                115.175(5)
_cell_volume                     1542.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0539
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       Platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13339
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5683
_reflns_number_gt                3120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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^)+(0.1673P)^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     SHELXL
_refine_ls_extinction_coef       0.020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5683
_refine_ls_number_parameters     371
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2864
_refine_ls_wR_factor_gt          0.2491
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_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
O1 O 0.7807(4) 0.5394(3) 0.72310(19) 0.0605(9) Uani 1 1 d . . .
O2 O 0.6238(4) 0.2771(3) 0.9384(2) 0.0650(9) Uani 1 1 d . A .
O3 O 0.4631(3) -0.1237(3) 0.57664(17) 0.0446(7) Uani 1 1 d . . .
O4 O 0.3171(3) 0.1845(3) 0.69152(18) 0.0507(8) Uani 1 1 d . . .
N1 N 0.5655(3) 0.1673(3) 0.80691(19) 0.0398(8) Uani 1 1 d . A .
N2 N 0.6494(4) 0.3067(3) 0.69289(19) 0.0410(8) Uani 1 1 d . . .
N3 N 0.7049(4) 0.4088(3) 0.8311(2) 0.0501(9) Uani 1 1 d . A .
N4 N 0.5888(3) 0.0623(3) 0.67845(19) 0.0363(7) Uani 1 1 d . . .
N5 N 0.3536(3) 0.0121(3) 0.6216(2) 0.0394(8) Uani 1 1 d . . .
C1 C 0.5564(4) 0.1710(3) 0.7176(2) 0.0373(9) Uani 1 1 d . . .
C2 C 0.4737(5) 0.0315(4) 0.8380(3) 0.0493(10) Uani 1 1 d . . .
H2 H 0.4348 -0.0381 0.7887 0.059 Uiso 1 1 calc R . .
C3 C 0.3386(5) 0.0314(6) 0.8720(3) 0.0714(15) Uani 1 1 d . . .
H3A H 0.3711 0.0927 0.9234 0.107 Uiso 1 1 calc R . .
H3B H 0.2740 -0.0621 0.8835 0.107 Uiso 1 1 calc R . .
H3C H 0.2843 0.0634 0.8309 0.107 Uiso 1 1 calc R . .
C4 C 0.5677(5) -0.0144(5) 0.8994(3) 0.0594(12) Uani 1 1 d . . .
H4A H 0.6480 -0.0189 0.8729 0.089 Uiso 1 1 calc R . .
H4B H 0.5057 -0.1054 0.9157 0.089 Uiso 1 1 calc R . .
H4C H 0.6095 0.0517 0.9488 0.089 Uiso 1 1 calc R . .
C5 C 0.6506(5) 0.3203(4) 0.6008(2) 0.0481(11) Uani 1 1 d . . .
H5 H 0.5957 0.2248 0.5730 0.058 Uiso 1 1 calc R . .
C6 C 0.5649(6) 0.4012(5) 0.5657(3) 0.0620(13) Uani 1 1 d . . .
H6A H 0.4671 0.3641 0.5836 0.093 Uiso 1 1 calc R . .
H6B H 0.5536 0.3923 0.5050 0.093 Uiso 1 1 calc R . .
H6C H 0.6198 0.4984 0.5865 0.093 Uiso 1 1 calc R . .
C7 C 0.8063(5) 0.3742(5) 0.5775(3) 0.0585(12) Uani 1 1 d . . .
H7A H 0.8629 0.4708 0.5992 0.088 Uiso 1 1 calc R . .
H7B H 0.8003 0.3665 0.5169 0.088 Uiso 1 1 calc R . .
H7C H 0.8556 0.3200 0.6014 0.088 Uiso 1 1 calc R . .
C8 C 0.7149(4) 0.4254(4) 0.7467(3) 0.0449(10) Uani 1 1 d . . .
C9 C 0.7703(7) 0.5316(5) 0.8887(3) 0.0790(18) Uani 1 1 d D . .
C10 C 0.6580(16) 0.5620(11) 0.9138(9) 0.1009(15) Uani 0.50 1 d PD A 1
H10 H 0.5573 0.5003 0.8968 0.121 Uiso 0.50 1 calc PR A 1
C10' C 0.7092(16) 0.6168(10) 0.9159(8) 0.1009(15) Uani 0.50 1 d PD A 2
H10' H 0.6086 0.5977 0.8995 0.121 Uiso 0.50 1 calc PR A 2
C11 C 0.6962(17) 0.6886(10) 0.9662(8) 0.1009(15) Uani 0.50 1 d PD A 1
H11 H 0.6224 0.7155 0.9791 0.121 Uiso 0.50 1 calc PR A 1
C11' C 0.8082(17) 0.7350(12) 0.9703(9) 0.1009(15) Uani 0.50 1 d PD A 2
H11' H 0.7673 0.7909 0.9927 0.121 Uiso 0.50 1 calc PR A 2
C12 C 0.8498(16) 0.7706(11) 0.9971(9) 0.1009(15) Uani 0.50 1 d PD A 1
H12 H 0.8800 0.8522 1.0326 0.121 Uiso 0.50 1 calc PR A 1
C12' C 0.9589(16) 0.7759(12) 0.9935(9) 0.1009(15) Uani 0.50 1 d PD A 2
H12' H 1.0193 0.8616 1.0246 0.121 Uiso 0.50 1 calc PR A 2
C13 C 0.9538(16) 0.7280(12) 0.9740(9) 0.1009(15) Uani 0.50 1 d PD A 1
H13 H 1.0550 0.7838 0.9943 0.121 Uiso 0.50 1 calc PR A 1
C13' C 1.0178(18) 0.6898(10) 0.9704(8) 0.1009(15) Uani 0.50 1 d PD A 2
H13' H 1.1182 0.7103 0.9888 0.121 Uiso 0.50 1 calc PR A 2
C14 C 0.9186(16) 0.6085(11) 0.9229(9) 0.1009(15) Uani 0.50 1 d PD A 1
H14 H 0.9925 0.5806 0.9118 0.121 Uiso 0.50 1 calc PR A 1
C14' C 0.9209(16) 0.5639(11) 0.9160(9) 0.1009(15) Uani 0.50 1 d PD A 2
H14' H 0.9602 0.5032 0.8988 0.121 Uiso 0.50 1 calc PR A 2
C15 C 0.6286(5) 0.2815(4) 0.8639(3) 0.0464(10) Uani 1 1 d . . .
C16 C 0.4705(4) -0.0275(3) 0.6212(2) 0.0354(8) Uani 1 1 d . . .
C17 C 0.7101(4) 0.0333(4) 0.7122(2) 0.0396(9) Uani 1 1 d . . .
C18 C 0.8462(4) 0.1411(4) 0.7485(3) 0.0464(10) Uani 1 1 d . . .
H18 H 0.8611 0.2340 0.7472 0.056 Uiso 1 1 calc R . .
C19 C 0.9578(5) 0.1106(5) 0.7859(3) 0.0596(12) Uani 1 1 d . . .
H19 H 1.0494 0.1833 0.8098 0.071 Uiso 1 1 calc R . .
C20 C 0.9381(5) -0.0253(5) 0.7892(3) 0.0630(13) Uani 1 1 d . . .
H20 H 1.0147 -0.0448 0.8163 0.076 Uiso 1 1 calc R . .
C21 C 0.8060(5) -0.1310(5) 0.7527(3) 0.0604(12) Uani 1 1 d . . .
H21 H 0.7933 -0.2232 0.7534 0.073 Uiso 1 1 calc R . .
C22 C 0.6906(5) -0.1038(4) 0.7147(3) 0.0487(10) Uani 1 1 d . . .
H22 H 0.5998 -0.1774 0.6906 0.058 Uiso 1 1 calc R . .
C23 C 0.3918(4) 0.1264(4) 0.6767(2) 0.0384(9) Uani 1 1 d . . .
C24 C 0.2060(4) -0.0659(4) 0.5742(2) 0.0386(9) Uani 1 1 d . . .
C25 C 0.0963(5) -0.1560(4) 0.6156(3) 0.0550(11) Uani 1 1 d . . .
H25 H 0.1174 -0.1675 0.6724 0.066 Uiso 1 1 calc R . .
C26 C -0.0468(5) -0.2300(5) 0.5713(4) 0.0663(14) Uani 1 1 d . . .
H26 H -0.1235 -0.2924 0.5983 0.080 Uiso 1 1 calc R . .
C27 C -0.0757(5) -0.2120(5) 0.4888(3) 0.0601(13) Uani 1 1 d . . .
H27 H -0.1725 -0.2611 0.4591 0.072 Uiso 1 1 calc R . .
C28 C 0.0363(5) -0.1222(5) 0.4490(3) 0.0562(12) Uani 1 1 d . . .
H28 H 0.0161 -0.1115 0.3919 0.067 Uiso 1 1 calc R . .
C29 C 0.1790(4) -0.0472(4) 0.4921(3) 0.0448(10) Uani 1 1 d . . .
H29 H 0.2554 0.0153 0.4651 0.054 Uiso 1 1 calc R . .
O5 O 0.6665(15) 0.2989(16) 0.2504(9) 0.1341(18) Uiso 0.50 1 d PD B 1
O5' O 0.7129(15) 0.3017(16) 0.2458(10) 0.1341(18) Uiso 0.50 1 d PD C 2
C30 C 0.703(2) 0.4081(17) 0.3157(12) 0.1341(18) Uiso 0.50 1 d PD B 1
H30A H 0.7568 0.3930 0.3664 0.161 Uiso 0.50 1 calc PR B 1
H30B H 0.6124 0.4126 0.3299 0.161 Uiso 0.50 1 calc PR B 1
C30' C 0.782(2) 0.4161(18) 0.3036(12) 0.1341(18) Uiso 0.50 1 d PD C 2
H30C H 0.8898 0.4647 0.3013 0.161 Uiso 0.50 1 calc PR C 2
H30D H 0.7661 0.3921 0.3609 0.161 Uiso 0.50 1 calc PR C 2
C31 C 0.802(2) 0.5414(17) 0.2796(11) 0.1341(18) Uiso 0.50 1 d PD B 1
H31A H 0.7524 0.6031 0.2745 0.161 Uiso 0.50 1 calc PR B 1
H31B H 0.8970 0.5901 0.3170 0.161 Uiso 0.50 1 calc PR B 1
C31' C 0.698(2) 0.501(2) 0.2706(11) 0.1341(18) Uiso 0.50 1 d PD C 2
H31C H 0.5914 0.4507 0.2734 0.161 Uiso 0.50 1 calc PR C 2
H31D H 0.7378 0.5913 0.3029 0.161 Uiso 0.50 1 calc PR C 2
C32 C 0.830(2) 0.5035(16) 0.1942(11) 0.1341(18) Uiso 0.50 1 d PD B 1
H32A H 0.7732 0.5277 0.1491 0.161 Uiso 0.50 1 calc PR B 1
H32B H 0.9365 0.5497 0.1888 0.161 Uiso 0.50 1 calc PR B 1
C32' C 0.726(2) 0.5161(16) 0.1829(11) 0.1341(18) Uiso 0.50 1 d PD C 2
H32C H 0.6644 0.5519 0.1493 0.161 Uiso 0.50 1 calc PR C 2
H32D H 0.8318 0.5666 0.1766 0.161 Uiso 0.50 1 calc PR C 2
C33 C 0.777(2) 0.3513(16) 0.1930(12) 0.1341(18) Uiso 0.50 1 d PD B 1
H33A H 0.7321 0.3074 0.1360 0.161 Uiso 0.50 1 calc PR B 1
H33B H 0.8612 0.3293 0.2105 0.161 Uiso 0.50 1 calc PR B 1
C33' C 0.669(2) 0.3648(16) 0.1731(11) 0.1341(18) Uiso 0.50 1 d PD C 2
H33C H 0.7046 0.3393 0.1239 0.161 Uiso 0.50 1 calc PR C 2
H33D H 0.5602 0.3241 0.1616 0.161 Uiso 0.50 1 calc PR C 2

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
O1 0.086(2) 0.0337(15) 0.0514(19) -0.0010(12) 0.0041(16) 0.0174(14)
O2 0.093(2) 0.0615(18) 0.0316(19) -0.0043(13) 0.0081(16) 0.0259(17)
O3 0.0488(16) 0.0390(14) 0.0463(17) -0.0086(12) 0.0038(12) 0.0210(12)
O4 0.0580(17) 0.0562(16) 0.0470(18) -0.0074(13) 0.0008(13) 0.0358(14)
N1 0.0471(18) 0.0403(16) 0.0295(18) -0.0020(13) 0.0017(13) 0.0178(14)
N2 0.0515(19) 0.0367(16) 0.0320(18) -0.0016(13) 0.0007(14) 0.0180(14)
N3 0.072(2) 0.0378(17) 0.034(2) -0.0083(14) 0.0031(16) 0.0195(16)
N4 0.0391(17) 0.0342(15) 0.0361(18) -0.0005(12) 0.0021(13) 0.0174(13)
N5 0.0401(17) 0.0421(17) 0.0370(19) -0.0045(13) -0.0001(14) 0.0208(14)
C1 0.044(2) 0.0317(17) 0.037(2) 0.0014(14) 0.0056(16) 0.0176(16)
C2 0.056(3) 0.046(2) 0.039(2) 0.0093(17) 0.0075(19) 0.0147(19)
C3 0.056(3) 0.091(4) 0.063(3) 0.022(3) 0.013(2) 0.027(3)
C4 0.075(3) 0.060(3) 0.046(3) 0.013(2) 0.012(2) 0.031(2)
C5 0.073(3) 0.041(2) 0.031(2) 0.0034(16) 0.0032(19) 0.0267(19)
C6 0.073(3) 0.068(3) 0.048(3) 0.015(2) 0.001(2) 0.034(2)
C7 0.073(3) 0.057(2) 0.050(3) 0.005(2) 0.016(2) 0.031(2)
C8 0.055(2) 0.039(2) 0.041(3) -0.0065(17) -0.0028(18) 0.0235(18)
C9 0.143(5) 0.056(3) 0.033(3) -0.007(2) -0.004(3) 0.043(3)
C10 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C10' 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C11 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C11' 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C12 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C12' 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C13 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C13' 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C14 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C14' 0.150(4) 0.040(3) 0.081(3) -0.039(2) -0.010(3) 0.022(3)
C15 0.052(2) 0.050(2) 0.038(3) -0.0030(18) 0.0017(18) 0.0252(19)
C16 0.041(2) 0.0356(18) 0.031(2) 0.0021(15) 0.0046(15) 0.0186(16)
C17 0.043(2) 0.045(2) 0.031(2) 0.0016(15) 0.0011(16) 0.0208(17)
C18 0.047(2) 0.043(2) 0.048(3) 0.0029(17) 0.0039(18) 0.0188(18)
C19 0.042(2) 0.073(3) 0.056(3) 0.007(2) -0.005(2) 0.021(2)
C20 0.054(3) 0.083(3) 0.067(3) 0.011(2) 0.002(2) 0.045(3)
C21 0.071(3) 0.055(3) 0.067(3) 0.006(2) 0.003(2) 0.040(2)
C22 0.048(2) 0.046(2) 0.054(3) 0.0055(18) 0.0039(19) 0.0229(18)
C23 0.044(2) 0.0433(19) 0.031(2) 0.0008(15) 0.0033(16) 0.0229(17)
C24 0.0363(19) 0.043(2) 0.036(2) -0.0008(16) -0.0012(16) 0.0196(17)
C25 0.056(3) 0.049(2) 0.054(3) 0.0100(19) 0.009(2) 0.017(2)
C26 0.051(3) 0.047(2) 0.086(4) -0.001(2) 0.009(2) 0.008(2)
C27 0.048(3) 0.055(3) 0.072(4) -0.023(2) -0.009(2) 0.023(2)
C28 0.052(3) 0.073(3) 0.048(3) -0.017(2) -0.010(2) 0.037(2)
C29 0.041(2) 0.053(2) 0.042(3) -0.0003(18) 0.0075(17) 0.0231(19)

_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
O1 C8 1.213(5) . ?
O2 C15 1.210(5) . ?
O3 C16 1.206(4) . ?
O4 C23 1.196(4) . ?
N1 C15 1.367(5) . ?
N1 C1 1.436(5) . ?
N1 C2 1.491(5) . ?
N2 C8 1.371(5) . ?
N2 C1 1.451(4) . ?
N2 C5 1.497(5) . ?
N3 C8 1.388(5) . ?
N3 C15 1.404(5) . ?
N3 C9 1.435(5) . ?
N4 C16 1.376(4) . ?
N4 C17 1.428(5) . ?
N4 C1 1.474(5) . ?
N5 C23 1.371(5) . ?
N5 C16 1.403(5) . ?
N5 C24 1.450(4) . ?
C1 C23 1.559(5) . ?
C2 C3 1.516(7) . ?
C2 C4 1.521(6) . ?
C2 H2 0.9900 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C7 1.512(6) . ?
C5 C6 1.534(6) . ?
C5 H5 0.9900 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C9 C10' 1.381(13) . ?
C9 C14 1.386(14) . ?
C9 C10 1.393(14) . ?
C9 C14' 1.405(14) . ?
C10 C11 1.448(11) . ?
C10 H10 0.9400 . ?
C10' C11' 1.415(12) . ?
C10' H10' 0.9400 . ?
C11 C12 1.422(14) . ?
C11 H11 0.9400 . ?
C11' C12' 1.379(15) . ?
C11' H11' 0.9400 . ?
C12 C13 1.382(16) . ?
C12 H12 0.9400 . ?
C12' C13' 1.349(14) . ?
C12' H12' 0.9400 . ?
C13 C14 1.383(12) . ?
C13 H13 0.9400 . ?
C13' C14' 1.460(11) . ?
C13' H13' 0.9400 . ?
C14 H14 0.9400 . ?
C14' H14' 0.9400 . ?
C17 C22 1.397(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.372(6) . ?
C18 H18 0.9400 . ?
C19 C20 1.384(7) . ?
C19 H19 0.9400 . ?
C20 C21 1.368(7) . ?
C20 H20 0.9400 . ?
C21 C22 1.386(6) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C24 C29 1.359(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.394(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.366(7) . ?
C26 H26 0.9400 . ?
C27 C28 1.372(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
O5 C30 1.438(16) . ?
O5 C33 1.464(16) . ?
O5' C30' 1.377(15) . ?
O5' C33' 1.484(16) . ?
C30 C31 1.531(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30' C31' 1.541(16) . ?
C30' H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C31 C32 1.514(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31' C32' 1.473(17) . ?
C31' H31C 0.9800 . ?
C31' H31D 0.9800 . ?
C32 C33 1.480(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32' C33' 1.465(16) . ?
C32' H32C 0.9800 . ?
C32' H32D 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33' H33C 0.9800 . ?
C33' H33D 0.9800 . ?

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
C15 N1 C1 124.9(3) . . ?
C15 N1 C2 117.4(3) . . ?
C1 N1 C2 116.6(3) . . ?
C8 N2 C1 123.9(3) . . ?
C8 N2 C5 118.3(3) . . ?
C1 N2 C5 116.9(3) . . ?
C8 N3 C15 124.8(3) . . ?
C8 N3 C9 117.6(3) . . ?
C15 N3 C9 117.5(4) . . ?
C16 N4 C17 123.6(3) . . ?
C16 N4 C1 111.8(3) . . ?
C17 N4 C1 122.6(3) . . ?
C23 N5 C16 112.1(3) . . ?
C23 N5 C24 124.1(3) . . ?
C16 N5 C24 123.6(3) . . ?
N1 C1 N2 112.9(3) . . ?
N1 C1 N4 111.5(3) . . ?
N2 C1 N4 111.2(3) . . ?
N1 C1 C23 110.5(3) . . ?
N2 C1 C23 109.0(3) . . ?
N4 C1 C23 101.1(3) . . ?
N1 C2 C3 112.0(4) . . ?
N1 C2 C4 111.8(3) . . ?
C3 C2 C4 113.1(4) . . ?
N1 C2 H2 106.5 . . ?
C3 C2 H2 106.5 . . ?
C4 C2 H2 106.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 112.4(3) . . ?
N2 C5 C6 113.1(4) . . ?
C7 C5 C6 112.8(4) . . ?
N2 C5 H5 105.9 . . ?
C7 C5 H5 105.9 . . ?
C6 C5 H5 105.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N2 122.6(4) . . ?
O1 C8 N3 120.9(3) . . ?
N2 C8 N3 116.4(3) . . ?
C10' C9 C14 100.3(8) . . ?
C10' C9 C10 24.5(6) . . ?
C14 C9 C10 121.3(8) . . ?
C10' C9 C14' 120.0(7) . . ?
C14 C9 C14' 20.5(6) . . ?
C10 C9 C14' 138.6(8) . . ?
C10' C9 N3 130.2(7) . . ?
C14 C9 N3 129.0(7) . . ?
C10 C9 N3 109.6(6) . . ?
C14' C9 N3 109.7(6) . . ?
C9 C10 C11 120.2(11) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10' C11' 115.6(12) . . ?
C9 C10' H10' 122.2 . . ?
C11' C10' H10' 122.2 . . ?
C12 C11 C10 117.3(13) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C12' C11' C10' 126.1(13) . . ?
C12' C11' H11' 116.9 . . ?
C10' C11' H11' 116.9 . . ?
C13 C12 C11 118.8(11) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C13' C12' C11' 118.4(12) . . ?
C13' C12' H12' 120.8 . . ?
C11' C12' H12' 120.8 . . ?
C12 C13 C14 124.3(13) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C12' C13' C14' 118.1(13) . . ?
C12' C13' H13' 121.0 . . ?
C14' C13' H13' 121.0 . . ?
C13 C14 C9 117.5(13) . . ?
C13 C14 H14 121.2 . . ?
C9 C14 H14 121.2 . . ?
C9 C14' C13' 121.5(11) . . ?
C9 C14' H14' 119.3 . . ?
C13' C14' H14' 119.3 . . ?
O2 C15 N1 123.9(4) . . ?
O2 C15 N3 120.3(4) . . ?
N1 C15 N3 115.8(4) . . ?
O3 C16 N4 128.3(3) . . ?
O3 C16 N5 123.7(3) . . ?
N4 C16 N5 107.9(3) . . ?
C22 C17 C18 119.2(4) . . ?
C22 C17 N4 120.2(3) . . ?
C18 C17 N4 120.4(3) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 119.7(4) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
O4 C23 N5 128.2(3) . . ?
O4 C23 C1 124.9(3) . . ?
N5 C23 C1 106.9(3) . . ?
C29 C24 C25 122.1(3) . . ?
C29 C24 N5 120.1(3) . . ?
C25 C24 N5 117.8(3) . . ?
C24 C25 C26 118.5(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 118.6(4) . . ?
C24 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C30 O5 C33 107.5(13) . . ?
C30' O5' C33' 100.5(14) . . ?
O5 C30 C31 105.1(14) . . ?
O5 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
O5 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O5' C30' C31' 98.8(14) . . ?
O5' C30' H30C 112.0 . . ?
C31' C30' H30C 112.0 . . ?
O5' C30' H30D 112.0 . . ?
C31' C30' H30D 112.0 . . ?
H30C C30' H30D 109.7 . . ?
C32 C31 C30 108.6(15) . . ?
C32 C31 H31A 110.0 . . ?
C30 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.3 . . ?
C32' C31' C30' 103.9(16) . . ?
C32' C31' H31C 111.0 . . ?
C30' C31' H31C 111.0 . . ?
C32' C31' H31D 111.0 . . ?
C30' C31' H31D 111.0 . . ?
H31C C31' H31D 109.0 . . ?
C33 C32 C31 102.4(15) . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C33' C32' C31' 86.4(14) . . ?
C33' C32' H32C 114.3 . . ?
C31' C32' H32C 114.3 . . ?
C33' C32' H32D 114.3 . . ?
C31' C32' H32D 114.3 . . ?
H32C C32' H32D 111.4 . . ?
O5 C33 C32 108.7(15) . . ?
O5 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
O5 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C32' C33' O5' 115.6(14) . . ?
C32' C33' H33C 108.4 . . ?
O5' C33' H33C 108.4 . . ?
C32' C33' H33D 108.4 . . ?
O5' C33' H33D 108.4 . . ?
H33C C33' H33D 107.4 . . ?

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
C15 N1 C1 N2 12.6(5) . . . . ?
C2 N1 C1 N2 -179.8(3) . . . . ?
C15 N1 C1 N4 138.7(4) . . . . ?
C2 N1 C1 N4 -53.7(4) . . . . ?
C15 N1 C1 C23 -109.7(4) . . . . ?
C2 N1 C1 C23 57.9(4) . . . . ?
C8 N2 C1 N1 -12.6(5) . . . . ?
C5 N2 C1 N1 178.5(3) . . . . ?
C8 N2 C1 N4 -138.9(4) . . . . ?
C5 N2 C1 N4 52.3(4) . . . . ?
C8 N2 C1 C23 110.5(4) . . . . ?
C5 N2 C1 C23 -58.4(4) . . . . ?
C16 N4 C1 N1 120.2(3) . . . . ?
C17 N4 C1 N1 -44.3(4) . . . . ?
C16 N4 C1 N2 -112.9(3) . . . . ?
C17 N4 C1 N2 82.7(4) . . . . ?
C16 N4 C1 C23 2.7(4) . . . . ?
C17 N4 C1 C23 -161.7(3) . . . . ?
C15 N1 C2 C3 62.3(5) . . . . ?
C1 N1 C2 C3 -106.2(4) . . . . ?
C15 N1 C2 C4 -65.8(5) . . . . ?
C1 N1 C2 C4 125.7(4) . . . . ?
C8 N2 C5 C7 66.7(4) . . . . ?
C1 N2 C5 C7 -123.8(4) . . . . ?
C8 N2 C5 C6 -62.5(5) . . . . ?
C1 N2 C5 C6 107.0(4) . . . . ?
C1 N2 C8 O1 -173.0(4) . . . . ?
C5 N2 C8 O1 -4.3(6) . . . . ?
C1 N2 C8 N3 8.2(5) . . . . ?
C5 N2 C8 N3 176.9(3) . . . . ?
C15 N3 C8 O1 178.6(4) . . . . ?
C9 N3 C8 O1 2.3(6) . . . . ?
C15 N3 C8 N2 -2.6(6) . . . . ?
C9 N3 C8 N2 -178.9(4) . . . . ?
C8 N3 C9 C10' 89.1(10) . . . . ?
C15 N3 C9 C10' -87.4(10) . . . . ?
C8 N3 C9 C14 -80.4(10) . . . . ?
C15 N3 C9 C14 103.0(10) . . . . ?
C8 N3 C9 C10 104.6(8) . . . . ?
C15 N3 C9 C10 -72.0(8) . . . . ?
C8 N3 C9 C14' -88.6(8) . . . . ?
C15 N3 C9 C14' 94.8(9) . . . . ?
C10' C9 C10 C11 -23.8(17) . . . . ?
C14 C9 C10 C11 10.1(17) . . . . ?
C14' C9 C10 C11 25(2) . . . . ?
N3 C9 C10 C11 -174.4(10) . . . . ?
C14 C9 C10' C11' -5.1(15) . . . . ?
C10 C9 C10' C11' 146(3) . . . . ?
C14' C9 C10' C11' 0.8(16) . . . . ?
N3 C9 C10' C11' -176.8(9) . . . . ?
C9 C10 C11 C12 -6.4(19) . . . . ?
C9 C10' C11' C12' 4(2) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10' C11' C12' C13' -8(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C11' C12' C13' C14' 5(2) . . . . ?
C12 C13 C14 C9 4(2) . . . . ?
C10' C9 C14 C13 4.8(16) . . . . ?
C10 C9 C14 C13 -8.8(18) . . . . ?
C14' C9 C14 C13 -161(4) . . . . ?
N3 C9 C14 C13 176.7(10) . . . . ?
C10' C9 C14' C13' -2.5(19) . . . . ?
C14 C9 C14' C13' 14(2) . . . . ?
C10 C9 C14' C13' -23(2) . . . . ?
N3 C9 C14' C13' 175.5(11) . . . . ?
C12' C13' C14' C9 -1(2) . . . . ?
C1 N1 C15 O2 173.3(4) . . . . ?
C2 N1 C15 O2 5.9(6) . . . . ?
C1 N1 C15 N3 -8.0(6) . . . . ?
C2 N1 C15 N3 -175.5(3) . . . . ?
C8 N3 C15 O2 -178.8(4) . . . . ?
C9 N3 C15 O2 -2.5(6) . . . . ?
C8 N3 C15 N1 2.5(6) . . . . ?
C9 N3 C15 N1 178.8(4) . . . . ?
C17 N4 C16 O3 -18.7(6) . . . . ?
C1 N4 C16 O3 177.0(4) . . . . ?
C17 N4 C16 N5 162.0(3) . . . . ?
C1 N4 C16 N5 -2.3(4) . . . . ?
C23 N5 C16 O3 -178.7(4) . . . . ?
C24 N5 C16 O3 6.0(6) . . . . ?
C23 N5 C16 N4 0.7(4) . . . . ?
C24 N5 C16 N4 -174.6(3) . . . . ?
C16 N4 C17 C22 -24.4(6) . . . . ?
C1 N4 C17 C22 138.2(4) . . . . ?
C16 N4 C17 C18 160.0(4) . . . . ?
C1 N4 C17 C18 -37.3(5) . . . . ?
C22 C17 C18 C19 -0.2(6) . . . . ?
N4 C17 C18 C19 175.4(4) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 1.5(8) . . . . ?
C19 C20 C21 C22 -1.8(8) . . . . ?
C20 C21 C22 C17 1.1(7) . . . . ?
C18 C17 C22 C21 -0.1(7) . . . . ?
N4 C17 C22 C21 -175.7(4) . . . . ?
C16 N5 C23 O4 -179.7(4) . . . . ?
C24 N5 C23 O4 -4.4(6) . . . . ?
C16 N5 C23 C1 1.0(4) . . . . ?
C24 N5 C23 C1 176.3(3) . . . . ?
N1 C1 C23 O4 60.3(5) . . . . ?
N2 C1 C23 O4 -64.3(5) . . . . ?
N4 C1 C23 O4 178.5(4) . . . . ?
N1 C1 C23 N5 -120.4(3) . . . . ?
N2 C1 C23 N5 115.1(3) . . . . ?
N4 C1 C23 N5 -2.2(4) . . . . ?
C23 N5 C24 C29 101.6(5) . . . . ?
C16 N5 C24 C29 -83.6(5) . . . . ?
C23 N5 C24 C25 -77.4(5) . . . . ?
C16 N5 C24 C25 97.3(5) . . . . ?
C29 C24 C25 C26 -0.1(7) . . . . ?
N5 C24 C25 C26 178.9(4) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C26 C27 C28 C29 -1.1(7) . . . . ?
C25 C24 C29 C28 -0.3(6) . . . . ?
N5 C24 C29 C28 -179.3(3) . . . . ?
C27 C28 C29 C24 0.9(6) . . . . ?
C33 O5 C30 C31 20(2) . . . . ?
C33' O5' C30' C31' 27.3(18) . . . . ?
O5 C30 C31 C32 -4(2) . . . . ?
O5' C30' C31' C32' -57(2) . . . . ?
C30 C31 C32 C33 -13(2) . . . . ?
C30' C31' C32' C33' 53.5(18) . . . . ?
C30 O5 C33 C32 -29(2) . . . . ?
C31 C32 C33 O5 25(2) . . . . ?
C31' C32' C33' O5' -38(2) . . . . ?
C30' O5' C33' C32' 7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.069

#===END