# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
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data_zxy-1
#TrackingRef '1.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H48 N4 O9 Yb, 3(Cl O4)'
_chemical_formula_sum            'C39 H48 Cl3 N4 O21 Yb'
_chemical_formula_weight         1188.20

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'
Cl Cl 0.1484 0.1585 '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                   13.373(5)
_cell_length_b                   14.457(5)
_cell_length_c                   14.548(6)
_cell_angle_alpha                61.970(12)
_cell_angle_beta                 71.040(14)
_cell_angle_gamma                82.000(12)
_cell_volume                     2347.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17917
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1198
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_T_max  0.7321
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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            22844
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10544
_reflns_number_gt                8241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
isor 0.01 o20
dfix 0.85 0.01 h91 o9
dfix 1.80 0.01 h91 c39
dfix 0.90 0.01 n1 h101 n2 h201 n3 h301 n4 h401

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^)+(0.0878P)^2^+7.7637P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10544
_refine_ls_number_parameters     633
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.9399(5) 0.7077(5) -0.1403(5) 0.0270(13) Uani 1 1 d . . .
C2 C 0.9850(5) 0.6546(5) -0.0520(6) 0.0297(13) Uani 1 1 d . . .
C3 C 1.0893(6) 0.6334(6) -0.0691(7) 0.0424(17) Uani 1 1 d . . .
H3 H 1.1164 0.6002 -0.0102 0.051 Uiso 1 1 calc R . .
C4 C 1.1562(6) 0.6606(7) -0.1739(8) 0.050(2) Uani 1 1 d . . .
H4 H 1.2281 0.6469 -0.1848 0.060 Uiso 1 1 calc R . .
C5 C 1.1169(6) 0.7078(7) -0.2617(8) 0.051(2) Uani 1 1 d . . .
H5 H 1.1617 0.7244 -0.3315 0.061 Uiso 1 1 calc R . .
C6 C 1.0077(5) 0.7312(6) -0.2457(6) 0.0344(15) Uani 1 1 d . . .
C7 C 0.9694(6) 0.7782(6) -0.3366(6) 0.0401(17) Uani 1 1 d . . .
H7 H 1.0173 0.7896 -0.4039 0.048 Uiso 1 1 calc R . .
C8 C 0.8353(8) 0.8547(7) -0.4295(7) 0.0487(19) Uani 1 1 d . . .
H8A H 0.7740 0.8156 -0.4149 0.058 Uiso 1 1 calc R . .
H8B H 0.8900 0.8507 -0.4905 0.058 Uiso 1 1 calc R . .
C9 C 0.8053(8) 0.9703(7) -0.4608(7) 0.055(2) Uani 1 1 d . . .
H9A H 0.8437 0.9979 -0.4326 0.066 Uiso 1 1 calc R . .
H9B H 0.8281 1.0099 -0.5397 0.066 Uiso 1 1 calc R . .
C10 C 0.6885(8) 0.9881(7) -0.4195(7) 0.056(2) Uani 1 1 d . . .
H10A H 0.6777 1.0618 -0.4384 0.067 Uiso 1 1 calc R . .
H10B H 0.6506 0.9702 -0.4558 0.067 Uiso 1 1 calc R . .
C11 C 0.5554(7) 0.8766(6) -0.2577(8) 0.047(2) Uani 1 1 d . . .
H11 H 0.5208 0.8784 -0.3045 0.056 Uiso 1 1 calc R . .
C12 C 0.5053(6) 0.8197(6) -0.1451(7) 0.0403(17) Uani 1 1 d . . .
C13 C 0.4028(7) 0.7739(7) -0.1098(9) 0.053(2) Uani 1 1 d . . .
H13 H 0.3726 0.7802 -0.1617 0.064 Uiso 1 1 calc R . .
C14 C 0.3497(7) 0.7224(7) -0.0040(10) 0.060(3) Uani 1 1 d . . .
H14 H 0.2838 0.6925 0.0168 0.073 Uiso 1 1 calc R . .
C15 C 0.3926(6) 0.7133(6) 0.0751(8) 0.048(2) Uani 1 1 d . . .
H15 H 0.3547 0.6781 0.1485 0.058 Uiso 1 1 calc R . .
C16 C 0.4913(5) 0.7563(5) 0.0455(6) 0.0351(15) Uani 1 1 d . . .
C17 C 0.5523(5) 0.8076(5) -0.0649(6) 0.0335(15) Uani 1 1 d . . .
C18 C 0.4776(7) 0.7277(8) 0.2262(7) 0.059(2) Uani 1 1 d . . .
H18A H 0.4184 0.7738 0.2235 0.089 Uiso 1 1 calc R . .
H18B H 0.5199 0.7387 0.2624 0.089 Uiso 1 1 calc R . .
H18C H 0.4526 0.6563 0.2654 0.089 Uiso 1 1 calc R . .
C19 C 0.9462(6) 0.5711(6) 0.1420(6) 0.0384(16) Uani 1 1 d . . .
H19A H 0.9773 0.5079 0.1397 0.058 Uiso 1 1 calc R . .
H19B H 0.8871 0.5535 0.2067 0.058 Uiso 1 1 calc R . .
H19C H 0.9978 0.6105 0.1428 0.058 Uiso 1 1 calc R . .
C20 C 0.6436(5) 0.5358(5) 0.2449(6) 0.0313(14) Uani 1 1 d . . .
C21 C 0.6129(5) 0.5195(5) 0.1686(6) 0.0334(14) Uani 1 1 d . . .
C22 C 0.5451(6) 0.4379(6) 0.2023(8) 0.0474(19) Uani 1 1 d . . .
H22 H 0.5232 0.4313 0.1511 0.057 Uiso 1 1 calc R . .
C23 C 0.5096(8) 0.3658(7) 0.3114(9) 0.062(3) Uani 1 1 d . . .
H23 H 0.4633 0.3120 0.3331 0.074 Uiso 1 1 calc R . .
C24 C 0.5424(7) 0.3737(7) 0.3867(8) 0.055(2) Uani 1 1 d . . .
H24 H 0.5212 0.3231 0.4591 0.066 Uiso 1 1 calc R . .
C25 C 0.6086(6) 0.4582(6) 0.3562(6) 0.0384(16) Uani 1 1 d . . .
C26 C 0.6423(6) 0.4627(6) 0.4363(6) 0.0428(17) Uani 1 1 d . . .
H26 H 0.6228 0.4071 0.5061 0.051 Uiso 1 1 calc R . .
C27 C 0.7366(7) 0.5377(7) 0.5056(6) 0.050(2) Uani 1 1 d . . .
H27A H 0.7129 0.4736 0.5726 0.060 Uiso 1 1 calc R . .
H27B H 0.7062 0.5962 0.5202 0.060 Uiso 1 1 calc R . .
C28 C 0.8572(7) 0.5459(7) 0.4712(6) 0.0469(19) Uani 1 1 d . . .
H28A H 0.8812 0.5010 0.5343 0.056 Uiso 1 1 calc R . .
H28B H 0.8865 0.5194 0.4179 0.056 Uiso 1 1 calc R . .
C29 C 0.9010(7) 0.6551(7) 0.4231(7) 0.0481(19) Uani 1 1 d . . .
H29A H 0.8528 0.6926 0.4595 0.058 Uiso 1 1 calc R . .
H29B H 0.9681 0.6502 0.4373 0.058 Uiso 1 1 calc R . .
C30 C 1.0071(6) 0.7531(6) 0.2372(6) 0.0367(16) Uani 1 1 d . . .
H30 H 1.0645 0.7408 0.2642 0.044 Uiso 1 1 calc R . .
C31 C 1.0263(5) 0.8125(5) 0.1235(6) 0.0337(15) Uani 1 1 d . . .
C32 C 1.1283(6) 0.8563(6) 0.0582(7) 0.0438(18) Uani 1 1 d . . .
H32 H 1.1809 0.8453 0.0911 0.053 Uiso 1 1 calc R . .
C33 C 1.1507(6) 0.9136(7) -0.0507(8) 0.048(2) Uani 1 1 d . . .
H33 H 1.2179 0.9430 -0.0920 0.058 Uiso 1 1 calc R . .
C34 C 1.0741(6) 0.9290(6) -0.1016(7) 0.0427(17) Uani 1 1 d . . .
H34 H 1.0901 0.9679 -0.1769 0.051 Uiso 1 1 calc R . .
C35 C 0.9751(5) 0.8869(5) -0.0405(6) 0.0307(14) Uani 1 1 d . . .
C36 C 0.9459(5) 0.8265(5) 0.0734(6) 0.0283(13) Uani 1 1 d . . .
C37 C 0.9065(8) 0.9650(6) -0.1944(6) 0.049(2) Uani 1 1 d . . .
H37A H 0.9288 1.0326 -0.2102 0.074 Uiso 1 1 calc R . .
H37B H 0.8410 0.9714 -0.2104 0.074 Uiso 1 1 calc R . .
H37C H 0.9594 0.9382 -0.2383 0.074 Uiso 1 1 calc R . .
C38 C 0.6386(7) 0.5765(6) -0.0220(7) 0.0445(18) Uani 1 1 d . . .
H38A H 0.6613 0.5080 -0.0143 0.067 Uiso 1 1 calc R . .
H38B H 0.6779 0.6285 -0.0921 0.067 Uiso 1 1 calc R . .
H38C H 0.5646 0.5831 -0.0158 0.067 Uiso 1 1 calc R . .
C39 C 0.6101(9) 0.9798(9) 0.0517(12) 0.085(4) Uani 1 1 d D . .
H39A H 0.6057 0.9942 -0.0184 0.128 Uiso 1 1 calc R . .
H39B H 0.6351 1.0414 0.0472 0.128 Uiso 1 1 calc R . .
H39C H 0.5414 0.9600 0.1042 0.128 Uiso 1 1 calc R . .
Cl1 Cl 0.20786(15) 0.79705(15) 0.37925(16) 0.0436(4) Uani 1 1 d . . .
Cl2 Cl 0.16778(17) 0.47078(16) 0.26280(16) 0.0467(4) Uani 1 1 d . . .
Cl3 Cl 0.3413(2) 0.12620(19) 0.63555(19) 0.0615(6) Uani 1 1 d . . .
N1 N 0.8731(5) 0.8070(5) -0.3343(5) 0.0384(14) Uani 1 1 d D . .
H101 H 0.828(6) 0.785(7) -0.267(3) 0.058 Uiso 1 1 d D . .
N2 N 0.6448(6) 0.9266(5) -0.3022(6) 0.0428(15) Uani 1 1 d D . .
H201 H 0.671(7) 0.927(8) -0.253(6) 0.064 Uiso 1 1 d D . .
N3 N 0.6983(5) 0.5380(5) 0.4205(5) 0.0400(14) Uani 1 1 d D . .
H301 H 0.701(8) 0.592(5) 0.355(4) 0.060 Uiso 1 1 d D . .
N4 N 0.9170(5) 0.7148(5) 0.3065(5) 0.0376(13) Uani 1 1 d D . .
H401 H 0.854(4) 0.730(7) 0.294(8) 0.056 Uiso 1 1 d D . .
O1 O 0.8405(3) 0.7342(3) -0.1215(4) 0.0259(9) Uani 1 1 d . . .
O2 O 0.9105(4) 0.6330(4) 0.0473(4) 0.0329(10) Uani 1 1 d . . .
O3 O 0.6480(3) 0.8420(4) -0.0914(4) 0.0298(9) Uani 1 1 d . . .
O4 O 0.5407(4) 0.7491(4) 0.1167(4) 0.0382(11) Uani 1 1 d . . .
O5 O 0.7005(4) 0.6158(3) 0.2136(4) 0.0289(9) Uani 1 1 d . . .
O6 O 0.6570(4) 0.5918(4) 0.0629(4) 0.0314(10) Uani 1 1 d . . .
O7 O 0.8525(3) 0.7856(3) 0.1275(4) 0.0271(9) Uani 1 1 d . . .
O8 O 0.8923(4) 0.8955(4) -0.0827(4) 0.0345(10) Uani 1 1 d . . .
O9 O 0.6808(5) 0.8974(4) 0.0839(5) 0.0489(15) Uani 1 1 d D . .
H91 H 0.719(6) 0.920(4) 0.105(8) 0.073 Uiso 1 1 d D . .
O10 O 0.2465(8) 0.7514(7) 0.4688(8) 0.107(3) Uani 1 1 d . . .
O11 O 0.2735(6) 0.8848(6) 0.2978(7) 0.079(2) Uani 1 1 d . . .
O12 O 0.1045(6) 0.8332(6) 0.4071(6) 0.079(2) Uani 1 1 d . . .
O13 O 0.2120(6) 0.7269(7) 0.3368(8) 0.086(3) Uani 1 1 d . . .
O14 O 0.1769(9) 0.5686(6) 0.2561(7) 0.105(3) Uani 1 1 d . . .
O15 O 0.2456(8) 0.4043(8) 0.2996(9) 0.105(3) Uani 1 1 d . . .
O16 O 0.1699(6) 0.4794(8) 0.1613(6) 0.082(3) Uani 1 1 d . . .
O17 O 0.0695(7) 0.4247(7) 0.3390(6) 0.082(2) Uani 1 1 d . . .
O18 O 0.3621(14) 0.0486(11) 0.7203(14) 0.182(6) Uani 1 1 d . . .
O19 O 0.2367(11) 0.0987(11) 0.6465(12) 0.149(5) Uani 1 1 d . . .
O20 O 0.3909(13) 0.1450(12) 0.5377(12) 0.167(5) Uani 1 1 d U . .
O21 O 0.3288(9) 0.2179(9) 0.6519(10) 0.117(4) Uani 1 1 d . . .
Yb1 Yb 0.74814(2) 0.75376(2) 0.03758(3) 0.03207(11) Uani 1 1 d . . .

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
C1 0.026(3) 0.024(3) 0.034(4) -0.018(3) -0.006(3) 0.001(2)
C2 0.029(3) 0.031(3) 0.036(4) -0.021(3) -0.012(3) 0.006(3)
C3 0.035(4) 0.050(4) 0.051(5) -0.029(4) -0.018(4) 0.012(3)
C4 0.024(3) 0.060(5) 0.072(6) -0.039(5) -0.009(4) 0.007(3)
C5 0.037(4) 0.056(5) 0.050(5) -0.028(4) 0.006(4) 0.001(4)
C6 0.031(3) 0.038(4) 0.034(4) -0.022(3) -0.001(3) -0.002(3)
C7 0.048(4) 0.039(4) 0.030(4) -0.022(3) 0.002(3) 0.001(3)
C8 0.063(5) 0.053(5) 0.036(4) -0.024(4) -0.018(4) 0.005(4)
C9 0.091(7) 0.042(4) 0.029(4) -0.010(4) -0.022(4) -0.004(4)
C10 0.081(7) 0.051(5) 0.043(5) -0.019(4) -0.034(5) 0.013(5)
C11 0.056(5) 0.050(4) 0.064(6) -0.040(4) -0.043(5) 0.024(4)
C12 0.040(4) 0.038(4) 0.058(5) -0.029(4) -0.029(4) 0.013(3)
C13 0.043(5) 0.057(5) 0.089(7) -0.044(5) -0.044(5) 0.013(4)
C14 0.034(4) 0.051(5) 0.107(9) -0.041(6) -0.027(5) 0.001(4)
C15 0.026(4) 0.041(4) 0.072(6) -0.029(4) -0.006(4) 0.003(3)
C16 0.024(3) 0.036(4) 0.049(4) -0.024(3) -0.009(3) 0.006(3)
C17 0.031(3) 0.030(3) 0.050(4) -0.026(3) -0.014(3) 0.008(3)
C18 0.037(4) 0.081(6) 0.039(5) -0.027(5) 0.009(4) 0.010(4)
C19 0.048(4) 0.034(4) 0.038(4) -0.016(3) -0.026(3) 0.019(3)
C20 0.022(3) 0.034(3) 0.035(4) -0.015(3) -0.008(3) 0.006(3)
C21 0.031(3) 0.031(3) 0.035(4) -0.014(3) -0.009(3) 0.001(3)
C22 0.040(4) 0.047(4) 0.058(5) -0.024(4) -0.013(4) -0.010(3)
C23 0.058(5) 0.047(5) 0.071(7) -0.017(5) -0.011(5) -0.029(4)
C24 0.053(5) 0.042(4) 0.046(5) -0.003(4) -0.006(4) -0.015(4)
C25 0.033(4) 0.033(3) 0.032(4) -0.004(3) -0.004(3) -0.007(3)
C26 0.045(4) 0.039(4) 0.026(4) -0.002(3) -0.009(3) 0.002(3)
C27 0.061(5) 0.058(5) 0.025(4) -0.014(4) -0.012(4) 0.002(4)
C28 0.061(5) 0.055(5) 0.030(4) -0.023(4) -0.023(4) 0.020(4)
C29 0.057(5) 0.061(5) 0.034(4) -0.021(4) -0.023(4) 0.000(4)
C30 0.036(4) 0.039(4) 0.048(4) -0.025(3) -0.024(3) 0.007(3)
C31 0.028(3) 0.036(3) 0.046(4) -0.024(3) -0.015(3) 0.005(3)
C32 0.027(3) 0.046(4) 0.061(5) -0.025(4) -0.012(3) -0.003(3)
C33 0.028(4) 0.047(4) 0.058(5) -0.019(4) -0.002(4) -0.008(3)
C34 0.040(4) 0.032(4) 0.041(4) -0.012(3) 0.002(3) -0.007(3)
C35 0.034(3) 0.025(3) 0.034(4) -0.014(3) -0.010(3) 0.001(3)
C36 0.029(3) 0.024(3) 0.033(4) -0.014(3) -0.009(3) 0.002(2)
C37 0.071(6) 0.039(4) 0.027(4) -0.001(3) -0.018(4) -0.012(4)
C38 0.053(5) 0.046(4) 0.048(5) -0.035(4) -0.014(4) 0.006(4)
C39 0.077(7) 0.078(7) 0.157(13) -0.080(8) -0.084(9) 0.056(6)
Cl1 0.0457(10) 0.0453(10) 0.0417(10) -0.0221(9) -0.0147(8) 0.0083(8)
Cl2 0.0570(12) 0.0519(11) 0.0356(10) -0.0213(9) -0.0188(9) 0.0055(9)
Cl3 0.0719(15) 0.0588(13) 0.0346(11) -0.0093(10) -0.0095(10) -0.0015(11)
N1 0.049(4) 0.042(3) 0.024(3) -0.017(3) -0.010(3) 0.004(3)
N2 0.051(4) 0.050(4) 0.041(4) -0.026(3) -0.024(3) 0.010(3)
N3 0.048(4) 0.040(3) 0.024(3) -0.006(3) -0.015(3) 0.001(3)
N4 0.044(4) 0.042(3) 0.031(3) -0.016(3) -0.020(3) 0.006(3)
O1 0.019(2) 0.035(2) 0.027(2) -0.019(2) -0.0063(17) 0.0060(17)
O2 0.030(2) 0.042(3) 0.032(3) -0.022(2) -0.013(2) 0.012(2)
O3 0.022(2) 0.033(2) 0.031(3) -0.013(2) -0.0084(19) 0.0023(18)
O4 0.025(2) 0.050(3) 0.032(3) -0.019(2) 0.000(2) 0.003(2)
O5 0.031(2) 0.027(2) 0.024(2) -0.0061(19) -0.0079(19) -0.0048(18)
O6 0.031(2) 0.036(2) 0.031(3) -0.018(2) -0.010(2) -0.002(2)
O7 0.027(2) 0.029(2) 0.025(2) -0.0112(19) -0.0089(18) -0.0011(18)
O8 0.044(3) 0.031(2) 0.023(2) -0.004(2) -0.012(2) -0.009(2)
O9 0.054(3) 0.048(3) 0.078(4) -0.047(3) -0.042(3) 0.025(3)
O10 0.138(9) 0.097(7) 0.102(8) -0.041(6) -0.077(7) 0.034(6)
O11 0.069(5) 0.071(5) 0.088(6) -0.033(4) -0.016(4) 0.000(4)
O12 0.067(5) 0.089(5) 0.043(4) -0.019(4) 0.003(3) 0.027(4)
O13 0.070(5) 0.111(6) 0.119(7) -0.087(6) -0.023(5) 0.000(4)
O14 0.153(9) 0.060(5) 0.073(6) -0.026(4) 0.006(6) -0.029(5)
O15 0.091(6) 0.108(7) 0.112(8) -0.037(6) -0.062(6) 0.038(5)
O16 0.063(4) 0.150(8) 0.048(4) -0.060(5) -0.025(3) 0.041(5)
O17 0.084(5) 0.105(6) 0.061(5) -0.046(5) -0.004(4) -0.026(5)
O18 0.203(16) 0.121(10) 0.162(14) -0.005(10) -0.080(12) 0.019(10)
O19 0.147(11) 0.156(11) 0.144(12) -0.061(10) -0.039(9) -0.037(9)
O20 0.209(10) 0.171(9) 0.146(9) -0.105(7) -0.010(7) -0.054(7)
O21 0.123(8) 0.135(9) 0.139(10) -0.095(8) -0.060(8) 0.041(7)
Yb1 0.03220(17) 0.03358(17) 0.02918(17) -0.01418(13) -0.00794(12) 0.00121(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.307(7) . ?
C1 C6 1.408(9) . ?
C1 C2 1.433(9) . ?
C2 C3 1.352(10) . ?
C2 O2 1.380(8) . ?
C3 C4 1.388(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(11) . ?
C7 N1 1.293(10) . ?
C7 H7 0.9300 . ?
C8 N1 1.451(10) . ?
C8 C9 1.542(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.512(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.455(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.291(11) . ?
C11 C12 1.408(13) . ?
C11 H11 0.9300 . ?
C12 C17 1.430(10) . ?
C12 C13 1.433(11) . ?
C13 C14 1.337(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(10) . ?
C15 H15 0.9300 . ?
C16 O4 1.358(9) . ?
C16 C17 1.412(11) . ?
C17 O3 1.308(8) . ?
C18 O4 1.442(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O2 1.441(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O5 1.285(8) . ?
C20 C21 1.422(10) . ?
C20 C25 1.430(10) . ?
C21 O6 1.371(9) . ?
C21 C22 1.386(10) . ?
C22 C23 1.388(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.417(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.409(11) . ?
C26 N3 1.295(10) . ?
C26 H26 0.9300 . ?
C27 N3 1.484(10) . ?
C27 C28 1.530(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.509(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.452(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N4 1.284(10) . ?
C30 C31 1.410(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.413(10) . ?
C31 C36 1.427(9) . ?
C32 C33 1.348(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(10) . ?
C34 H34 0.9300 . ?
C35 O8 1.396(8) . ?
C35 C36 1.406(10) . ?
C36 O7 1.288(8) . ?
C37 O8 1.415(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O6 1.450(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O9 1.408(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Cl1 O10 1.390(8) . ?
Cl1 O13 1.401(7) . ?
Cl1 O12 1.408(7) . ?
Cl1 O11 1.416(8) . ?
Cl2 O15 1.376(8) . ?
Cl2 O14 1.391(8) . ?
Cl2 O16 1.414(6) . ?
Cl2 O17 1.416(8) . ?
Cl3 O20 1.270(14) . ?
Cl3 O18 1.301(13) . ?
Cl3 O21 1.432(10) . ?
Cl3 O19 1.446(13) . ?
N1 H101 0.897(10) . ?
N2 H201 0.895(10) . ?
N3 H301 0.898(10) . ?
N4 H401 0.896(10) . ?
O1 Yb1 2.371(4) . ?
O2 Yb1 2.588(4) . ?
O3 Yb1 2.418(4) . ?
O4 Yb1 2.633(5) . ?
O5 Yb1 2.331(4) . ?
O6 Yb1 2.607(4) . ?
O7 Yb1 2.409(4) . ?
O8 Yb1 2.553(5) . ?
O9 Yb1 2.445(5) . ?
O9 H91 0.843(10) . ?

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 C1 C6 122.9(6) . . ?
O1 C1 C2 120.1(6) . . ?
C6 C1 C2 117.0(6) . . ?
C3 C2 O2 126.5(6) . . ?
C3 C2 C1 121.8(7) . . ?
O2 C2 C1 111.7(5) . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C1 121.1(6) . . ?
C7 C6 C5 118.8(7) . . ?
C1 C6 C5 120.1(7) . . ?
N1 C7 C6 125.3(7) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 C9 112.4(6) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 114.7(8) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 C9 113.0(7) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C12 126.4(7) . . ?
N2 C11 H11 116.8 . . ?
C12 C11 H11 116.8 . . ?
C11 C12 C17 122.2(7) . . ?
C11 C12 C13 118.9(7) . . ?
C17 C12 C13 118.9(8) . . ?
C14 C13 C12 121.6(8) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.3(8) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O4 C16 C15 124.8(7) . . ?
O4 C16 C17 113.9(6) . . ?
C15 C16 C17 121.3(7) . . ?
O3 C17 C16 120.7(6) . . ?
O3 C17 C12 122.1(7) . . ?
C16 C17 C12 117.3(7) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 120.8(6) . . ?
O5 C20 C25 122.8(6) . . ?
C21 C20 C25 116.4(6) . . ?
O6 C21 C22 125.7(7) . . ?
O6 C21 C20 112.9(6) . . ?
C22 C21 C20 121.4(7) . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.9(8) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.1(7) . . ?
C26 C25 C20 120.5(6) . . ?
C24 C25 C20 120.3(7) . . ?
N3 C26 C25 125.3(7) . . ?
N3 C26 H26 117.3 . . ?
C25 C26 H26 117.3 . . ?
N3 C27 C28 111.9(6) . . ?
N3 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
N3 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 114.9(7) . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
N4 C29 C28 113.6(6) . . ?
N4 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
N4 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N4 C30 C31 125.3(6) . . ?
N4 C30 H30 117.4 . . ?
C31 C30 H30 117.4 . . ?
C30 C31 C32 118.9(7) . . ?
C30 C31 C36 121.4(6) . . ?
C32 C31 C36 119.7(7) . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.3(7) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.7(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 O8 124.8(7) . . ?
C34 C35 C36 123.1(7) . . ?
O8 C35 C36 112.0(6) . . ?
O7 C36 C35 121.1(6) . . ?
O7 C36 C31 123.0(6) . . ?
C35 C36 C31 115.9(6) . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 Cl1 O13 110.9(6) . . ?
O10 Cl1 O12 110.6(6) . . ?
O13 Cl1 O12 111.3(5) . . ?
O10 Cl1 O11 107.7(6) . . ?
O13 Cl1 O11 108.3(5) . . ?
O12 Cl1 O11 107.9(5) . . ?
O15 Cl2 O14 111.7(7) . . ?
O15 Cl2 O16 109.9(6) . . ?
O14 Cl2 O16 111.3(6) . . ?
O15 Cl2 O17 107.2(6) . . ?
O14 Cl2 O17 108.6(6) . . ?
O16 Cl2 O17 107.9(5) . . ?
O20 Cl3 O18 124.0(12) . . ?
O20 Cl3 O21 112.7(8) . . ?
O18 Cl3 O21 107.7(10) . . ?
O20 Cl3 O19 102.1(9) . . ?
O18 Cl3 O19 102.4(10) . . ?
O21 Cl3 O19 105.8(8) . . ?
C7 N1 C8 124.1(7) . . ?
C7 N1 H101 113(6) . . ?
C8 N1 H101 122(6) . . ?
C11 N2 C10 122.8(7) . . ?
C11 N2 H201 112(7) . . ?
C10 N2 H201 124(7) . . ?
C26 N3 C27 123.8(7) . . ?
C26 N3 H301 109(6) . . ?
C27 N3 H301 127(6) . . ?
C30 N4 C29 123.2(6) . . ?
C30 N4 H401 127(6) . . ?
C29 N4 H401 109(6) . . ?
C1 O1 Yb1 121.3(4) . . ?
C2 O2 C19 115.8(5) . . ?
C2 O2 Yb1 114.8(4) . . ?
C19 O2 Yb1 126.4(4) . . ?
C17 O3 Yb1 118.4(4) . . ?
C16 O4 C18 118.6(6) . . ?
C16 O4 Yb1 112.6(4) . . ?
C18 O4 Yb1 128.3(5) . . ?
C20 O5 Yb1 125.2(4) . . ?
C21 O6 C38 117.3(5) . . ?
C21 O6 Yb1 115.7(4) . . ?
C38 O6 Yb1 126.7(4) . . ?
C36 O7 Yb1 120.0(4) . . ?
C35 O8 C37 117.8(6) . . ?
C35 O8 Yb1 115.5(4) . . ?
C37 O8 Yb1 125.1(4) . . ?
C39 O9 Yb1 135.1(6) . . ?
C39 O9 H91 103.3(13) . . ?
Yb1 O9 H91 118(3) . . ?
O5 Yb1 O1 124.49(16) . . ?
O5 Yb1 O7 76.27(15) . . ?
O1 Yb1 O7 117.17(14) . . ?
O5 Yb1 O3 130.62(15) . . ?
O1 Yb1 O3 72.61(15) . . ?
O7 Yb1 O3 142.39(15) . . ?
O5 Yb1 O9 98.0(2) . . ?
O1 Yb1 O9 137.41(19) . . ?
O7 Yb1 O9 67.32(16) . . ?
O3 Yb1 O9 81.50(17) . . ?
O5 Yb1 O8 138.26(15) . . ?
O1 Yb1 O8 70.91(15) . . ?
O7 Yb1 O8 63.18(15) . . ?
O3 Yb1 O8 89.94(15) . . ?
O9 Yb1 O8 75.9(2) . . ?
O5 Yb1 O2 75.03(16) . . ?
O1 Yb1 O2 63.18(14) . . ?
O7 Yb1 O2 69.77(14) . . ?
O3 Yb1 O2 135.34(15) . . ?
O9 Yb1 O2 136.92(16) . . ?
O8 Yb1 O2 81.84(16) . . ?
O5 Yb1 O6 63.82(15) . . ?
O1 Yb1 O6 75.82(15) . . ?
O7 Yb1 O6 136.32(15) . . ?
O3 Yb1 O6 80.49(15) . . ?
O9 Yb1 O6 132.83(18) . . ?
O8 Yb1 O6 146.73(15) . . ?
O2 Yb1 O6 82.93(15) . . ?
O5 Yb1 O4 71.79(16) . . ?
O1 Yb1 O4 124.17(15) . . ?
O7 Yb1 O4 118.63(15) . . ?
O3 Yb1 O4 62.60(16) . . ?
O9 Yb1 O4 67.15(18) . . ?
O8 Yb1 O4 136.18(16) . . ?
O2 Yb1 O4 141.81(16) . . ?
O6 Yb1 O4 65.82(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H101 O1 0.897(10) 1.94(6) 2.660(7) 136(8) .
N2 H201 O3 0.895(10) 2.01(7) 2.730(8) 136(9) .
N2 H201 O11 0.895(10) 2.64(9) 3.110(10) 114(7) 2_675
N3 H301 O5 0.898(10) 1.92(6) 2.664(7) 139(8) .
N4 H401 O7 0.896(10) 2.18(9) 2.698(7) 117(7) .
N4 H401 O21 0.896(10) 2.44(5) 3.238(12) 149(8) 2_666
O9 H91 O18 0.843(10) 2.64(9) 3.16(2) 121(8) 2_666

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.172
_database_code_depnum_ccdc_archive 'CCDC 872855'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zxy-3
#TrackingRef '3.CIF'



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H100 Cl4 F24 N10 O26 P4 Yb2'
_chemical_formula_weight         2664.43

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'
Yb Yb -0.3850 5.5486 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.472(4)
_cell_length_b                   17.080(4)
_cell_length_c                   28.223(7)
_cell_angle_alpha                101.100(8)
_cell_angle_beta                 91.450(11)
_cell_angle_gamma                109.730(9)
_cell_volume                     5527(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2658
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43218
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19231
_reflns_number_gt                12716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.1826P)^2^+18.8589P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19231
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2809
_refine_ls_wR_factor_gt          0.2433
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.008

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
C1 C 0.5430(9) 0.4545(6) 0.1520(4) 0.036(2) Uani 1 1 d . . .
C2 C 0.4926(10) 0.4918(7) 0.1889(5) 0.047(3) Uani 1 1 d . . .
C3 C 0.4269(13) 0.5406(9) 0.1802(6) 0.068(4) Uani 1 1 d . . .
H3 H 0.3978 0.5678 0.2057 0.081 Uiso 1 1 calc R . .
C4 C 0.4055(17) 0.5478(13) 0.1326(6) 0.087(6) Uani 1 1 d . . .
H4 H 0.3601 0.5791 0.1269 0.104 Uiso 1 1 calc R . .
C5 C 0.4481(16) 0.5112(11) 0.0951(6) 0.077(5) Uani 1 1 d . . .
H5 H 0.4325 0.5174 0.0639 0.092 Uiso 1 1 calc R . .
C6 C 0.5178(11) 0.4626(8) 0.1032(5) 0.050(3) Uani 1 1 d . . .
C7 C 0.5596(12) 0.4192(8) 0.0622(5) 0.055(3) Uani 1 1 d . . .
H7 H 0.5441 0.4288 0.0318 0.066 Uiso 1 1 calc R . .
C8 C 0.6281(16) 0.3133(11) 0.0198(5) 0.075(4) Uani 1 1 d . . .
H8A H 0.5921 0.2549 0.0232 0.090 Uiso 1 1 calc R . .
H8B H 0.5881 0.3203 -0.0081 0.090 Uiso 1 1 calc R . .
C9 C 0.7494(14) 0.3270(9) 0.0099(5) 0.066(4) Uani 1 1 d . . .
H9A H 0.7873 0.3867 0.0099 0.080 Uiso 1 1 calc R . .
H9B H 0.7494 0.2949 -0.0224 0.080 Uiso 1 1 calc R . .
C10 C 0.8196(13) 0.3023(8) 0.0449(5) 0.059(4) Uani 1 1 d . . .
H10A H 0.7727 0.2494 0.0530 0.071 Uiso 1 1 calc R . .
H10B H 0.8835 0.2925 0.0291 0.071 Uiso 1 1 calc R . .
C11 C 0.9511(10) 0.4342(7) 0.0933(5) 0.046(3) Uani 1 1 d . . .
H11 H 0.9863 0.4437 0.0652 0.055 Uiso 1 1 calc R . .
C12 C 0.9997(9) 0.4962(6) 0.1373(4) 0.038(2) Uani 1 1 d . . .
C13 C 1.1004(12) 0.5647(8) 0.1378(6) 0.058(3) Uani 1 1 d . . .
H13 H 1.1333 0.5702 0.1089 0.069 Uiso 1 1 calc R . .
C14 C 1.1504(12) 0.6215(9) 0.1772(6) 0.063(4) Uani 1 1 d . . .
H14 H 1.2172 0.6662 0.1758 0.075 Uiso 1 1 calc R . .
C15 C 1.1032(10) 0.6152(7) 0.2223(5) 0.051(3) Uani 1 1 d . . .
H15 H 1.1392 0.6553 0.2504 0.061 Uiso 1 1 calc R . .
C16 C 1.0031(9) 0.5490(7) 0.2238(4) 0.039(2) Uani 1 1 d . . .
C17 C 0.9475(9) 0.4869(6) 0.1807(4) 0.035(2) Uani 1 1 d . . .
C18 C 1.0024(12) 0.5880(8) 0.3104(4) 0.057(3) Uani 1 1 d . . .
H18A H 1.0802 0.5902 0.3137 0.086 Uiso 1 1 calc R . .
H18B H 0.9625 0.5648 0.3360 0.086 Uiso 1 1 calc R . .
H18C H 1.0013 0.6444 0.3122 0.086 Uiso 1 1 calc R . .
C19 C 0.4695(12) 0.5190(8) 0.2741(5) 0.056(3) Uani 1 1 d . . .
H19A H 0.4980 0.5797 0.2774 0.084 Uiso 1 1 calc R . .
H19B H 0.4907 0.5052 0.3035 0.084 Uiso 1 1 calc R . .
H19C H 0.3876 0.4979 0.2679 0.084 Uiso 1 1 calc R . .
C20 C 0.8413(8) 0.3683(6) 0.3318(3) 0.030(2) Uani 1 1 d . . .
C21 C 0.8540(8) 0.3024(6) 0.2955(3) 0.030(2) Uani 1 1 d . . .
C22 C 0.9012(10) 0.2467(7) 0.3068(4) 0.040(3) Uani 1 1 d . . .
H22 H 0.9059 0.2032 0.2823 0.048 Uiso 1 1 calc R . .
C23 C 0.9433(11) 0.2536(8) 0.3547(5) 0.049(3) Uani 1 1 d . . .
H23 H 0.9759 0.2153 0.3621 0.058 Uiso 1 1 calc R . .
C24 C 0.9351(11) 0.3176(8) 0.3901(4) 0.050(3) Uani 1 1 d . . .
H24 H 0.9639 0.3231 0.4217 0.060 Uiso 1 1 calc R . .
C25 C 0.8845(10) 0.3753(7) 0.3802(4) 0.042(3) Uani 1 1 d . . .
C26 C 0.8734(10) 0.4398(7) 0.4187(4) 0.042(3) Uani 1 1 d . . .
H26 H 0.9048 0.4439 0.4497 0.051 Uiso 1 1 calc R . .
C27 C 0.8062(13) 0.5540(8) 0.4524(4) 0.057(3) Uani 1 1 d . . .
H27A H 0.8484 0.6107 0.4477 0.068 Uiso 1 1 calc R . .
H27B H 0.8373 0.5483 0.4829 0.068 Uiso 1 1 calc R . .
C28 C 0.6860(15) 0.5451(9) 0.4557(4) 0.066(4) Uani 1 1 d . . .
H28A H 0.6717 0.5518 0.4896 0.079 Uiso 1 1 calc R . .
H28B H 0.6389 0.4877 0.4393 0.079 Uiso 1 1 calc R . .
C29 C 0.6471(15) 0.6087(10) 0.4337(5) 0.068(4) Uani 1 1 d . . .
H29A H 0.5641 0.5887 0.4297 0.082 Uiso 1 1 calc R . .
H29B H 0.6735 0.6636 0.4562 0.082 Uiso 1 1 calc R . .
C30 C 0.7463(16) 0.6912(8) 0.3767(5) 0.069(4) Uani 1 1 d . . .
H30 H 0.7608 0.7390 0.4016 0.083 Uiso 1 1 calc R . .
C31 C 0.7879(14) 0.7051(7) 0.3318(5) 0.060(4) Uani 1 1 d . . .
C32 C 0.8431(19) 0.7883(8) 0.3251(6) 0.090(6) Uani 1 1 d . . .
H32 H 0.8514 0.8341 0.3506 0.108 Uiso 1 1 calc R . .
C33 C 0.885(2) 0.8042(8) 0.2818(6) 0.096(7) Uani 1 1 d . . .
H33 H 0.9301 0.8588 0.2792 0.115 Uiso 1 1 calc R . .
C34 C 0.8579(16) 0.7347(7) 0.2418(6) 0.073(5) Uani 1 1 d . . .
H34 H 0.8752 0.7444 0.2111 0.088 Uiso 1 1 calc R . .
C35 C 0.8064(11) 0.6536(7) 0.2477(4) 0.044(3) Uani 1 1 d . . .
C36 C 0.7717(10) 0.6348(6) 0.2924(4) 0.039(2) Uani 1 1 d . . .
C37 C 0.7962(10) 0.5964(7) 0.1629(4) 0.040(2) Uani 1 1 d . . .
H37A H 0.7525 0.6297 0.1551 0.060 Uiso 1 1 calc R . .
H37B H 0.7723 0.5428 0.1400 0.060 Uiso 1 1 calc R . .
H37C H 0.8760 0.6264 0.1614 0.060 Uiso 1 1 calc R . .
C38 C 0.8288(11) 0.2425(7) 0.2108(4) 0.042(3) Uani 1 1 d . . .
H38A H 0.9077 0.2471 0.2122 0.063 Uiso 1 1 calc R . .
H38B H 0.8074 0.2536 0.1805 0.063 Uiso 1 1 calc R . .
H38C H 0.7819 0.1861 0.2132 0.063 Uiso 1 1 calc R . .
C39 C 0.6018(8) 0.0854(6) 0.2724(4) 0.034(2) Uani 1 1 d . . .
C40 C 0.5947(9) 0.0437(7) 0.2236(4) 0.038(2) Uani 1 1 d . . .
C41 C 0.6449(13) -0.0183(9) 0.2118(6) 0.063(4) Uani 1 1 d . . .
H41 H 0.6401 -0.0455 0.1795 0.075 Uiso 1 1 calc R . .
C42 C 0.7004(15) -0.0401(10) 0.2459(6) 0.072(4) Uani 1 1 d . . .
H42 H 0.7345 -0.0806 0.2364 0.087 Uiso 1 1 calc R . .
C43 C 0.7075(14) -0.0054(10) 0.2927(7) 0.076(5) Uani 1 1 d . . .
H43 H 0.7422 -0.0240 0.3156 0.091 Uiso 1 1 calc R . .
C44 C 0.6607(10) 0.0620(8) 0.3081(4) 0.044(3) Uani 1 1 d . . .
C45 C 0.6758(10) 0.1043(9) 0.3575(5) 0.051(3) Uani 1 1 d . . .
H45 H 0.7125 0.0847 0.3792 0.061 Uiso 1 1 calc R . .
C46 C 0.6706(11) 0.2092(9) 0.4261(4) 0.055(3) Uani 1 1 d . . .
H46A H 0.6888 0.2698 0.4287 0.065 Uiso 1 1 calc R . .
H46B H 0.7381 0.2009 0.4388 0.065 Uiso 1 1 calc R . .
C47 C 0.5735(12) 0.1776(9) 0.4575(4) 0.058(4) Uani 1 1 d . . .
H47A H 0.5416 0.1160 0.4480 0.070 Uiso 1 1 calc R . .
H47B H 0.6062 0.1920 0.4910 0.070 Uiso 1 1 calc R . .
C48 C 0.4778(12) 0.2110(9) 0.4557(4) 0.058(3) Uani 1 1 d . . .
H48A H 0.4364 0.2027 0.4840 0.069 Uiso 1 1 calc R . .
H48B H 0.5092 0.2717 0.4569 0.069 Uiso 1 1 calc R . .
C49 C 0.2903(11) 0.1217(8) 0.4123(4) 0.049(3) Uani 1 1 d . . .
H49 H 0.2681 0.1069 0.4415 0.059 Uiso 1 1 calc R . .
C50 C 0.2067(10) 0.0915(7) 0.3728(4) 0.039(2) Uani 1 1 d . . .
C51 C 0.0902(11) 0.0456(8) 0.3793(4) 0.048(3) Uani 1 1 d . . .
H51 H 0.0733 0.0290 0.4085 0.058 Uiso 1 1 calc R . .
C52 C 0.0062(11) 0.0262(7) 0.3446(5) 0.051(3) Uani 1 1 d . . .
H52 H -0.0687 -0.0024 0.3502 0.062 Uiso 1 1 calc R . .
C53 C 0.0292(10) 0.0486(7) 0.2991(4) 0.043(3) Uani 1 1 d . . .
H53 H -0.0304 0.0354 0.2751 0.051 Uiso 1 1 calc R . .
C54 C 0.1402(9) 0.0902(6) 0.2907(4) 0.033(2) Uani 1 1 d . . .
C55 C 0.2329(9) 0.1114(6) 0.3260(4) 0.036(2) Uani 1 1 d . . .
C56 C 0.0857(9) 0.1048(8) 0.2115(4) 0.043(3) Uani 1 1 d . . .
H56A H 0.0426 0.0453 0.1999 0.064 Uiso 1 1 calc R . .
H56B H 0.1198 0.1287 0.1850 0.064 Uiso 1 1 calc R . .
H56C H 0.0356 0.1335 0.2249 0.064 Uiso 1 1 calc R . .
C57 C 0.5227(14) 0.0280(10) 0.1414(5) 0.063(4) Uani 1 1 d . . .
H57A H 0.5965 0.0356 0.1297 0.094 Uiso 1 1 calc R . .
H57B H 0.4815 0.0523 0.1229 0.094 Uiso 1 1 calc R . .
H57C H 0.4807 -0.0317 0.1378 0.094 Uiso 1 1 calc R . .
C58 C 0.2635(9) 0.3085(6) 0.2234(4) 0.039(2) Uani 1 1 d . . .
C59 C 0.2447(10) 0.3297(7) 0.2727(4) 0.042(3) Uani 1 1 d . . .
C60 C 0.1756(11) 0.3778(8) 0.2866(5) 0.053(3) Uani 1 1 d . . .
H60 H 0.1658 0.3931 0.3192 0.063 Uiso 1 1 calc R . .
C61 C 0.1208(13) 0.4032(10) 0.2517(7) 0.073(5) Uani 1 1 d . . .
H61 H 0.0726 0.4334 0.2614 0.088 Uiso 1 1 calc R . .
C62 C 0.1364(12) 0.3850(10) 0.2051(6) 0.069(4) Uani 1 1 d . . .
H62 H 0.1013 0.4045 0.1827 0.083 Uiso 1 1 calc R . .
C63 C 0.2075(10) 0.3351(7) 0.1886(5) 0.045(3) Uani 1 1 d . . .
C64 C 0.2216(11) 0.3168(8) 0.1392(5) 0.053(3) Uani 1 1 d . . .
H64 H 0.1810 0.3355 0.1185 0.063 Uiso 1 1 calc R . .
C65 C 0.2980(13) 0.2612(9) 0.0678(5) 0.061(4) Uani 1 1 d . . .
H65A H 0.2920 0.3088 0.0554 0.073 Uiso 1 1 calc R . .
H65B H 0.3744 0.2601 0.0636 0.073 Uiso 1 1 calc R . .
C66 C 0.2158(15) 0.1829(9) 0.0385(5) 0.069(4) Uani 1 1 d . . .
H66 H 0.1488 0.1825 0.0231 0.083 Uiso 1 1 calc R . .
C67 C 0.2437(18) 0.1020(10) 0.0341(4) 0.078(5) Uani 1 1 d . . .
H67A H 0.1939 0.0597 0.0074 0.093 Uiso 1 1 calc R . .
H67B H 0.3217 0.1141 0.0256 0.093 Uiso 1 1 calc R . .
C68 C 0.1738(13) -0.0133(9) 0.0775(5) 0.060(3) Uani 1 1 d . . .
H68 H 0.1265 -0.0458 0.0496 0.071 Uiso 1 1 calc R . .
C69 C 0.1741(11) -0.0533(8) 0.1159(5) 0.052(3) Uani 1 1 d . . .
C70 C 0.1108(16) -0.1421(10) 0.1106(6) 0.085(5) Uani 1 1 d . . .
H70 H 0.0652 -0.1722 0.0818 0.102 Uiso 1 1 calc R . .
C71 C 0.1156(18) -0.1843(9) 0.1473(8) 0.098(6) Uani 1 1 d . . .
H71 H 0.0765 -0.2425 0.1428 0.117 Uiso 1 1 calc R . .
C72 C 0.1780(15) -0.1397(8) 0.1898(6) 0.076(5) Uani 1 1 d . . .
H72 H 0.1776 -0.1681 0.2148 0.091 Uiso 1 1 calc R . .
C73 C 0.2430(11) -0.0531(7) 0.1980(5) 0.048(3) Uani 1 1 d . . .
C74 C 0.2405(10) -0.0077(7) 0.1602(4) 0.041(3) Uani 1 1 d . . .
C75 C 0.3266(13) -0.0431(8) 0.2776(5) 0.056(3) Uani 1 1 d . . .
H75A H 0.2535 -0.0694 0.2885 0.084 Uiso 1 1 calc R . .
H75B H 0.3763 -0.0012 0.3039 0.084 Uiso 1 1 calc R . .
H75C H 0.3597 -0.0857 0.2661 0.084 Uiso 1 1 calc R . .
C76 C 0.2887(13) 0.3259(10) 0.3549(5) 0.062(4) Uani 1 1 d . . .
H76A H 0.3246 0.3863 0.3663 0.093 Uiso 1 1 calc R . .
H76B H 0.3233 0.2971 0.3731 0.093 Uiso 1 1 calc R . .
H76C H 0.2085 0.3096 0.3592 0.093 Uiso 1 1 calc R . .
C77 C 0.275(3) 0.8626(19) 0.4132(9) 0.161(13) Uani 1 1 d . . .
H77A H 0.2519 0.8886 0.4430 0.193 Uiso 1 1 calc R . .
H77B H 0.2910 0.8131 0.4185 0.193 Uiso 1 1 calc R . .
C78 C 0.035(2) 0.1814(13) 0.4847(9) 0.113(7) Uani 1 1 d . . .
H78A H 0.0646 0.1514 0.5046 0.135 Uiso 1 1 calc R . .
H78B H -0.0155 0.1397 0.4580 0.135 Uiso 1 1 calc R . .
Cl1 Cl 0.1405(5) 0.2463(3) 0.4635(2) 0.1036(16) Uani 1 1 d . . .
Cl2 Cl -0.0434(9) 0.2365(6) 0.5200(4) 0.208(5) Uani 1 1 d . . .
Cl3 Cl 0.3928(7) 0.9334(5) 0.3968(3) 0.146(3) Uani 1 1 d . . .
Cl4 Cl 0.1617(9) 0.8317(6) 0.3647(4) 0.189(4) Uani 1 1 d . . .
F1 F 0.9508(14) 0.0312(11) 0.0802(7) 0.159(6) Uani 1 1 d . . .
F2 F 0.8955(13) 0.1102(8) 0.0400(3) 0.120(4) Uani 1 1 d . . .
F3 F 0.9853(13) 0.1704(10) 0.1139(4) 0.178(8) Uani 1 1 d . . .
F4 F 0.8007(13) 0.1446(9) 0.1013(5) 0.126(5) Uani 1 1 d . . .
F5 F 0.8652(10) 0.0767(8) 0.1456(3) 0.103(4) Uani 1 1 d . . .
F6 F 0.7729(10) 0.0089(8) 0.0728(4) 0.117(4) Uani 1 1 d . . .
F7 F 0.9554(13) 0.5874(13) 0.0183(5) 0.158(7) Uani 1 1 d . . .
F8 F 0.8803(17) 0.6811(11) 0.0583(9) 0.223(11) Uani 1 1 d . . .
F9 F 0.7988(13) 0.5421(9) 0.0536(4) 0.134(5) Uani 1 1 d . . .
F10 F 0.7207(10) 0.6192(9) 0.0121(4) 0.115(4) Uani 1 1 d . . .
F11 F 0.793(2) 0.5221(12) -0.0236(6) 0.210(11) Uani 1 1 d . . .
F12 F 0.8705(12) 0.9453(12) 0.4337(6) 0.168(7) Uani 1 1 d . . .
F13 F 0.7861(18) 1.0405(8) 0.4433(6) 0.194(10) Uani 1 1 d . . .
F14 F 0.8227(12) 0.9877(7) 0.5047(3) 0.105(4) Uani 1 1 d . . .
F15 F 0.6426(14) 0.9457(13) 0.4753(7) 0.181(7) Uani 1 1 d . . .
F16 F 0.7292(12) 0.8580(6) 0.4620(4) 0.113(4) Uani 1 1 d . . .
F17 F 0.6898(17) 0.9132(10) 0.4005(4) 0.174(8) Uani 1 1 d . . .
F18 F 0.8725(16) 0.6442(15) -0.0276(7) 0.207(11) Uani 1 1 d . . .
F19 F 0.217(3) 0.4868(11) 0.4349(6) 0.209(11) Uani 1 1 d . . .
F20 F 0.2769(19) 0.6054(8) 0.4924(5) 0.168(7) Uani 1 1 d . . .
F21 F 0.283(3) 0.6768(10) 0.4382(7) 0.245(14) Uani 1 1 d . . .
F22 F 0.133(2) 0.562(2) 0.4599(9) 0.269(15) Uani 1 1 d . . .
F23 F 0.209(3) 0.5579(14) 0.3845(6) 0.275(16) Uani 1 1 d . . .
F24 F 0.352(2) 0.588(3) 0.4226(16) 0.37(3) Uani 1 1 d . . .
Yb1 Yb 0.71265(5) 0.42655(3) 0.240993(18) 0.04435(18) Uani 1 1 d . . .
Yb2 Yb 0.40717(5) 0.17126(3) 0.240475(19) 0.04484(18) Uani 1 1 d . . .
N1 N 0.6132(10) 0.3714(6) 0.0640(4) 0.047(2) Uani 1 1 d D . .
H101 H 0.640(12) 0.361(9) 0.091(3) 0.070 Uiso 1 1 d D . .
N2 N 0.8635(9) 0.3670(6) 0.0896(3) 0.041(2) Uani 1 1 d D . .
H102 H 0.830(11) 0.360(9) 0.117(3) 0.062 Uiso 1 1 d D . .
N3 N 0.6908(10) 0.6195(6) 0.3865(3) 0.052(3) Uani 1 1 d D . .
H103 H 0.6781 0.5745 0.3641 0.063 Uiso 1 1 calc RD . .
N4 N 0.8238(10) 0.4917(6) 0.4132(3) 0.047(2) Uani 1 1 d D . .
H104 H 0.814(13) 0.493(9) 0.3817(15) 0.071 Uiso 1 1 d D . .
N5 N 0.6439(8) 0.1664(6) 0.3750(3) 0.042(2) Uani 1 1 d D . .
H105 H 0.596(9) 0.174(9) 0.354(4) 0.064 Uiso 1 1 d D . .
N6 N 0.3973(9) 0.1689(7) 0.4115(3) 0.048(2) Uani 1 1 d D . .
H106 H 0.409(13) 0.188(9) 0.384(3) 0.072 Uiso 1 1 d D . .
N7 N 0.2849(8) 0.2767(6) 0.1196(3) 0.042(2) Uani 1 1 d D . .
H107 H 0.3219 0.2579 0.1380 0.050 Uiso 1 1 calc RD . .
N8 N 0.2331(11) 0.0646(6) 0.0769(3) 0.054(3) Uani 1 1 d D . .
H108 H 0.296(8) 0.096(9) 0.097(5) 0.081 Uiso 1 1 d D . .
N9 N 0.5667(7) 0.2405(5) 0.1515(3) 0.0322(18) Uani 1 1 d . . .
N10 N 0.5566(7) 0.3522(5) 0.3320(3) 0.0333(19) Uani 1 1 d . . .
O1 O 0.6076(7) 0.4124(4) 0.1609(3) 0.0384(16) Uani 1 1 d . . .
O2 O 0.5179(7) 0.4801(5) 0.2340(3) 0.0451(18) Uani 1 1 d . . .
O3 O 0.8518(6) 0.4267(4) 0.1829(2) 0.0333(15) Uani 1 1 d . . .
O4 O 0.9471(6) 0.5348(5) 0.2642(3) 0.0392(16) Uani 1 1 d . . .
O5 O 0.7929(7) 0.4198(4) 0.3200(2) 0.0374(16) Uani 1 1 d . . .
O6 O 0.8128(6) 0.3038(4) 0.2503(2) 0.0362(16) Uani 1 1 d . . .
O7 O 0.7274(6) 0.5567(4) 0.2977(2) 0.0339(16) Uani 1 1 d . . .
O8 O 0.7779(6) 0.5820(4) 0.2107(2) 0.0335(15) Uani 1 1 d . . .
O9 O 0.5575(6) 0.1447(4) 0.2836(2) 0.0344(15) Uani 1 1 d . . .
O10 O 0.5372(7) 0.0699(5) 0.1921(2) 0.0384(17) Uani 1 1 d . . .
O11 O 0.3375(6) 0.1481(5) 0.3178(2) 0.0355(16) Uani 1 1 d . . .
O12 O 0.1733(6) 0.1149(5) 0.2481(3) 0.0382(16) Uani 1 1 d . . .
O13 O 0.3310(6) 0.2648(4) 0.2104(3) 0.0357(16) Uani 1 1 d . . .
O14 O 0.3032(7) 0.3028(5) 0.3036(3) 0.0460(19) Uani 1 1 d . . .
O15 O 0.3001(6) 0.0721(4) 0.1676(2) 0.0331(15) Uani 1 1 d . . .
O16 O 0.3124(7) -0.0029(5) 0.2388(3) 0.0435(18) Uani 1 1 d . . .
O17 O 0.5858(6) 0.2643(4) 0.1976(2) 0.0346(16) Uani 1 1 d . . .
O18 O 0.4671(8) 0.2006(6) 0.1349(4) 0.062(2) Uani 1 1 d . . .
O19 O 0.6457(7) 0.2576(5) 0.1265(3) 0.0410(17) Uani 1 1 d . . .
O20 O 0.5525(7) 0.3274(5) 0.2854(3) 0.0449(19) Uani 1 1 d . . .
O21 O 0.5727(8) 0.4266(5) 0.3481(3) 0.052(2) Uani 1 1 d . . .
O22 O 0.5455(8) 0.3009(5) 0.3576(3) 0.050(2) Uani 1 1 d . . .
O23 O 0.4548(13) 0.7172(9) 0.3467(5) 0.106(4) Uani 1 1 d U . .
O24 O 0.4448(15) 0.7611(10) 0.2515(6) 0.121(5) Uani 1 1 d U . .
O25 O 0.4170(14) 0.9269(10) 0.0221(6) 0.116(5) Uani 1 1 d U . .
O26 O 0.596(2) 0.8067(17) 0.0783(10) 0.100(8) Uani 0.50 1 d PU . .
O27 O 0.798(3) 0.838(2) 0.1457(13) 0.126(10) Uani 0.50 1 d PU . .
P1 P 0.8813(3) 0.0917(3) 0.09238(13) 0.0615(9) Uani 1 1 d . . .
P2 P 0.8409(4) 0.6046(3) 0.01671(13) 0.0626(10) Uani 1 1 d . . .
P3 P 0.7542(4) 0.9498(2) 0.45233(12) 0.0636(10) Uani 1 1 d . . .
P4 P 0.2421(5) 0.5814(3) 0.43579(18) 0.0861(14) Uani 1 1 d . . .

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
C1 0.033(6) 0.025(4) 0.044(6) 0.007(4) -0.012(5) 0.003(4)
C2 0.042(7) 0.040(6) 0.059(7) 0.022(6) -0.003(6) 0.010(5)
C3 0.053(8) 0.065(8) 0.097(12) 0.016(8) 0.005(8) 0.037(7)
C4 0.100(14) 0.123(14) 0.081(11) 0.052(11) 0.011(10) 0.078(13)
C5 0.092(12) 0.093(11) 0.069(10) 0.031(9) -0.001(9) 0.057(10)
C6 0.055(8) 0.047(6) 0.053(7) 0.022(6) -0.013(6) 0.017(6)
C7 0.055(8) 0.058(7) 0.040(7) 0.021(6) -0.011(6) 0.000(6)
C8 0.093(12) 0.086(11) 0.040(7) -0.001(7) -0.006(8) 0.033(10)
C9 0.089(11) 0.061(8) 0.033(6) -0.007(6) 0.012(7) 0.015(8)
C10 0.078(10) 0.050(7) 0.044(7) 0.002(6) 0.018(7) 0.020(7)
C11 0.046(7) 0.049(6) 0.056(7) 0.023(6) 0.020(6) 0.025(6)
C12 0.030(5) 0.035(5) 0.056(7) 0.019(5) 0.016(5) 0.016(4)
C13 0.055(8) 0.056(7) 0.071(9) 0.027(7) 0.021(7) 0.024(7)
C14 0.042(7) 0.051(7) 0.088(11) 0.021(8) 0.012(7) 0.002(6)
C15 0.035(6) 0.041(6) 0.072(9) 0.008(6) 0.005(6) 0.009(5)
C16 0.033(6) 0.042(6) 0.046(6) 0.009(5) 0.000(5) 0.019(5)
C17 0.039(6) 0.039(5) 0.038(6) 0.015(5) 0.004(5) 0.025(5)
C18 0.057(8) 0.055(7) 0.040(6) -0.004(6) -0.007(6) 0.003(6)
C19 0.048(7) 0.052(7) 0.070(9) 0.015(7) 0.016(7) 0.018(6)
C20 0.029(5) 0.029(4) 0.030(5) 0.011(4) -0.002(4) 0.005(4)
C21 0.027(5) 0.031(5) 0.030(5) 0.006(4) 0.002(4) 0.007(4)
C22 0.049(7) 0.033(5) 0.042(6) 0.005(5) 0.014(5) 0.018(5)
C23 0.049(7) 0.055(7) 0.056(7) 0.027(6) 0.001(6) 0.027(6)
C24 0.052(7) 0.062(7) 0.041(6) 0.024(6) -0.002(5) 0.018(6)
C25 0.047(7) 0.041(6) 0.031(5) 0.011(5) -0.004(5) 0.004(5)
C26 0.040(6) 0.046(6) 0.027(5) 0.001(5) -0.010(5) 0.002(5)
C27 0.078(10) 0.046(6) 0.038(6) -0.006(5) -0.017(6) 0.020(7)
C28 0.100(12) 0.067(8) 0.027(6) -0.002(6) 0.004(7) 0.031(8)
C29 0.095(12) 0.074(9) 0.039(7) -0.004(6) 0.013(7) 0.043(9)
C30 0.122(14) 0.044(7) 0.048(8) -0.007(6) 0.011(8) 0.046(8)
C31 0.095(11) 0.031(6) 0.046(7) -0.004(5) -0.003(7) 0.021(6)
C32 0.161(19) 0.023(6) 0.062(9) -0.012(6) -0.007(10) 0.015(8)
C33 0.18(2) 0.022(6) 0.064(10) -0.001(6) 0.015(11) 0.007(8)
C34 0.122(14) 0.024(5) 0.067(9) 0.014(6) 0.022(9) 0.013(7)
C35 0.064(8) 0.036(5) 0.035(6) 0.006(5) -0.003(5) 0.024(5)
C36 0.042(6) 0.026(5) 0.041(6) -0.006(4) 0.001(5) 0.011(4)
C37 0.052(7) 0.038(5) 0.031(5) 0.016(5) 0.005(5) 0.012(5)
C38 0.055(7) 0.041(6) 0.027(5) -0.006(4) 0.003(5) 0.020(5)
C39 0.019(5) 0.041(5) 0.041(6) 0.019(5) 0.000(4) 0.006(4)
C40 0.035(6) 0.039(5) 0.044(6) 0.013(5) 0.009(5) 0.014(5)
C41 0.072(10) 0.062(8) 0.065(9) 0.002(7) 0.002(7) 0.044(8)
C42 0.082(11) 0.069(9) 0.081(11) 0.002(8) -0.006(9) 0.054(9)
C43 0.065(10) 0.074(9) 0.103(13) 0.030(10) -0.013(9) 0.038(8)
C44 0.036(6) 0.057(7) 0.054(7) 0.020(6) -0.006(5) 0.031(5)
C45 0.035(6) 0.074(8) 0.050(7) 0.033(7) -0.004(5) 0.017(6)
C46 0.045(7) 0.070(8) 0.038(6) 0.014(6) -0.016(5) 0.007(6)
C47 0.057(8) 0.076(9) 0.030(6) 0.026(6) -0.008(5) 0.003(7)
C48 0.065(9) 0.066(8) 0.030(6) 0.007(6) 0.000(6) 0.009(7)
C49 0.058(8) 0.064(7) 0.031(6) 0.021(6) 0.008(5) 0.024(6)
C50 0.038(6) 0.046(6) 0.031(5) 0.006(5) 0.010(5) 0.015(5)
C51 0.049(7) 0.058(7) 0.032(6) 0.016(5) 0.010(5) 0.010(6)
C52 0.042(7) 0.042(6) 0.061(8) 0.016(6) 0.019(6) -0.001(5)
C53 0.030(6) 0.045(6) 0.043(6) 0.006(5) -0.004(5) 0.004(5)
C54 0.037(6) 0.034(5) 0.030(5) 0.005(4) 0.007(4) 0.017(4)
C55 0.040(6) 0.032(5) 0.038(6) 0.006(4) 0.006(5) 0.017(5)
C56 0.032(6) 0.067(7) 0.034(6) 0.017(5) -0.002(5) 0.020(5)
C57 0.074(10) 0.080(9) 0.044(7) 0.002(7) 0.002(7) 0.044(8)
C58 0.036(6) 0.025(5) 0.051(6) 0.011(5) 0.000(5) 0.004(4)
C59 0.037(6) 0.041(6) 0.050(7) 0.012(5) 0.007(5) 0.014(5)
C60 0.048(7) 0.048(6) 0.071(9) 0.019(6) 0.016(6) 0.024(6)
C61 0.064(9) 0.075(9) 0.111(13) 0.042(10) 0.031(9) 0.050(8)
C62 0.050(8) 0.091(10) 0.099(12) 0.054(10) 0.014(8) 0.045(8)
C63 0.047(7) 0.044(6) 0.055(7) 0.020(6) 0.000(6) 0.024(5)
C64 0.041(7) 0.055(7) 0.070(9) 0.027(7) -0.007(6) 0.021(6)
C65 0.065(9) 0.078(9) 0.049(7) 0.032(7) 0.009(7) 0.027(7)
C66 0.085(11) 0.069(9) 0.035(7) 0.009(6) -0.024(7) 0.007(8)
C67 0.138(16) 0.069(9) 0.024(6) -0.002(6) -0.001(8) 0.040(10)
C68 0.065(9) 0.062(8) 0.041(7) -0.011(6) -0.014(6) 0.023(7)
C69 0.052(8) 0.042(6) 0.048(7) -0.007(5) -0.011(6) 0.009(6)
C70 0.095(13) 0.055(8) 0.069(10) -0.004(8) -0.032(9) -0.009(8)
C71 0.110(15) 0.036(7) 0.115(15) 0.013(9) -0.029(12) -0.010(8)
C72 0.092(12) 0.040(7) 0.084(11) 0.029(8) 0.002(9) 0.002(7)
C73 0.044(7) 0.039(6) 0.063(8) 0.019(6) -0.001(6) 0.012(5)
C74 0.041(6) 0.049(6) 0.034(6) 0.007(5) 0.009(5) 0.017(5)
C75 0.079(10) 0.059(7) 0.046(7) 0.027(6) 0.006(7) 0.035(7)
C76 0.059(9) 0.093(10) 0.038(7) 0.015(7) 0.006(6) 0.032(8)
C77 0.24(4) 0.14(2) 0.087(17) 0.042(17) 0.01(2) 0.05(3)
C78 0.118(18) 0.089(13) 0.117(17) -0.020(12) -0.013(14) 0.044(13)
Cl1 0.120(4) 0.096(3) 0.092(3) -0.003(3) 0.004(3) 0.046(3)
Cl2 0.182(9) 0.149(6) 0.200(9) -0.033(6) 0.090(8) -0.027(6)
Cl3 0.136(6) 0.141(5) 0.138(6) 0.009(5) -0.014(5) 0.033(5)
Cl4 0.178(8) 0.171(7) 0.182(8) 0.100(7) -0.018(6) -0.018(6)
F1 0.143(13) 0.179(14) 0.216(17) 0.056(13) 0.060(12) 0.124(12)
F2 0.177(13) 0.126(9) 0.044(5) 0.013(6) 0.014(6) 0.040(9)
F3 0.136(12) 0.185(14) 0.080(8) -0.024(8) -0.001(8) -0.083(11)
F4 0.172(13) 0.148(10) 0.109(9) 0.024(8) 0.028(9) 0.119(10)
F5 0.106(8) 0.154(10) 0.049(5) 0.019(6) 0.010(5) 0.046(8)
F6 0.092(8) 0.119(8) 0.093(8) -0.032(7) 0.010(6) 0.006(7)
F7 0.157(13) 0.29(2) 0.129(11) 0.132(13) 0.076(10) 0.162(15)
F8 0.165(16) 0.125(12) 0.30(3) -0.109(14) -0.024(16) 0.032(11)
F9 0.168(13) 0.149(11) 0.088(8) 0.068(8) 0.051(8) 0.034(9)
F10 0.095(8) 0.175(12) 0.098(8) 0.041(8) 0.024(7) 0.068(8)
F11 0.35(3) 0.182(15) 0.116(12) -0.051(11) -0.092(15) 0.165(19)
F12 0.101(10) 0.239(18) 0.132(12) 0.037(12) 0.057(9) 0.015(11)
F13 0.30(2) 0.079(7) 0.157(13) 0.067(8) -0.118(14) -0.012(10)
F14 0.165(11) 0.089(7) 0.048(5) 0.017(5) -0.019(6) 0.029(7)
F15 0.123(13) 0.224(18) 0.217(19) 0.020(15) 0.053(13) 0.102(13)
F16 0.163(12) 0.065(6) 0.104(8) 0.021(6) 0.034(8) 0.029(7)
F17 0.228(18) 0.144(11) 0.074(8) 0.016(8) -0.076(9) -0.020(11)
F18 0.219(17) 0.36(3) 0.229(17) 0.25(2) 0.170(15) 0.228(19)
F19 0.40(4) 0.121(11) 0.094(10) 0.004(9) -0.003(15) 0.086(17)
F20 0.26(2) 0.094(8) 0.095(9) -0.001(7) -0.016(11) 0.006(11)
F21 0.47(4) 0.097(10) 0.153(15) 0.034(10) -0.04(2) 0.086(17)
F22 0.21(2) 0.49(5) 0.161(19) 0.11(3) 0.023(18) 0.17(3)
F23 0.49(5) 0.182(17) 0.082(10) 0.026(11) -0.104(17) 0.03(2)
F24 0.17(2) 0.67(8) 0.44(5) 0.28(5) 0.14(3) 0.24(4)
Yb1 0.0501(3) 0.0380(3) 0.0439(3) 0.0087(2) 0.0033(2) 0.0141(2)
Yb2 0.0447(3) 0.0451(3) 0.0453(3) 0.0160(2) -0.0001(2) 0.0133(2)
N1 0.058(7) 0.042(5) 0.037(5) 0.007(4) -0.001(5) 0.015(5)
N2 0.053(6) 0.042(5) 0.033(5) 0.002(4) 0.006(4) 0.024(5)
N3 0.076(8) 0.047(6) 0.032(5) -0.007(4) 0.003(5) 0.028(5)
N4 0.070(7) 0.037(5) 0.024(4) -0.002(4) -0.005(5) 0.011(5)
N5 0.038(5) 0.054(6) 0.031(5) 0.007(4) -0.006(4) 0.013(5)
N6 0.047(6) 0.065(6) 0.028(5) 0.010(5) -0.002(4) 0.017(5)
N7 0.043(5) 0.043(5) 0.036(5) 0.021(4) -0.007(4) 0.004(4)
N8 0.086(9) 0.043(6) 0.030(5) -0.003(4) -0.009(5) 0.027(6)
N9 0.037(5) 0.030(4) 0.031(4) 0.003(4) 0.006(4) 0.014(4)
N10 0.033(5) 0.035(4) 0.029(4) 0.004(4) 0.009(4) 0.009(4)
O1 0.047(4) 0.033(3) 0.036(4) 0.005(3) -0.004(3) 0.017(3)
O2 0.048(5) 0.044(4) 0.048(5) 0.009(4) 0.007(4) 0.022(4)
O3 0.036(4) 0.029(3) 0.035(4) 0.012(3) 0.013(3) 0.009(3)
O4 0.039(4) 0.041(4) 0.034(4) 0.006(3) -0.002(3) 0.011(3)
O5 0.055(5) 0.029(3) 0.026(3) 0.004(3) -0.001(3) 0.014(3)
O6 0.045(4) 0.036(4) 0.028(4) -0.002(3) 0.000(3) 0.020(3)
O7 0.049(4) 0.022(3) 0.034(4) 0.007(3) 0.007(3) 0.014(3)
O8 0.047(4) 0.019(3) 0.032(4) 0.008(3) 0.002(3) 0.008(3)
O9 0.041(4) 0.043(4) 0.029(3) 0.007(3) -0.006(3) 0.028(3)
O10 0.048(5) 0.044(4) 0.029(4) 0.003(3) 0.002(3) 0.027(4)
O11 0.029(4) 0.048(4) 0.028(3) 0.012(3) 0.003(3) 0.009(3)
O12 0.026(4) 0.055(4) 0.032(4) 0.013(3) 0.000(3) 0.009(3)
O13 0.044(4) 0.037(4) 0.037(4) 0.010(3) 0.002(3) 0.027(3)
O14 0.049(5) 0.060(5) 0.036(4) 0.010(4) 0.003(4) 0.027(4)
O15 0.042(4) 0.028(3) 0.028(3) 0.005(3) 0.000(3) 0.011(3)
O16 0.055(5) 0.038(4) 0.039(4) 0.018(3) 0.003(4) 0.013(4)
O17 0.050(4) 0.023(3) 0.028(4) 0.006(3) 0.005(3) 0.008(3)
O18 0.040(5) 0.051(5) 0.076(6) -0.012(5) -0.005(5) 0.008(4)
O19 0.045(5) 0.049(4) 0.036(4) 0.012(3) 0.015(4) 0.022(4)
O20 0.040(4) 0.048(4) 0.028(4) -0.003(3) 0.006(3) -0.002(3)
O21 0.063(6) 0.032(4) 0.054(5) -0.007(4) 0.000(4) 0.016(4)
O22 0.062(6) 0.049(4) 0.043(4) 0.021(4) 0.017(4) 0.018(4)
O23 0.113(6) 0.098(5) 0.107(5) 0.020(4) 0.030(4) 0.037(4)
O24 0.124(6) 0.114(6) 0.122(6) 0.017(4) -0.001(4) 0.042(4)
O25 0.123(6) 0.116(6) 0.106(6) -0.007(4) -0.011(4) 0.054(5)
O26 0.099(9) 0.100(9) 0.098(9) 0.020(5) 0.002(5) 0.034(5)
O27 0.130(11) 0.125(11) 0.130(11) 0.026(5) 0.012(5) 0.055(6)
P1 0.060(2) 0.075(2) 0.0435(18) -0.0082(17) -0.0033(16) 0.0268(19)
P2 0.080(3) 0.068(2) 0.0501(19) 0.0294(18) 0.0208(19) 0.028(2)
P3 0.082(3) 0.065(2) 0.0388(17) 0.0183(16) 0.0072(17) 0.0150(19)
P4 0.104(4) 0.080(3) 0.065(3) 0.018(2) -0.016(3) 0.020(3)

_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
C1 O1 1.297(13) . ?
C1 C2 1.390(17) . ?
C1 C6 1.447(16) . ?
C2 O2 1.371(14) . ?
C2 C3 1.399(17) . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.431(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.46(2) . ?
C7 N1 1.225(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.49(2) . ?
C8 N1 1.495(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.51(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.460(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.274(15) . ?
C11 C12 1.434(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(17) . ?
C12 C17 1.412(14) . ?
C13 C14 1.31(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.424(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(15) . ?
C15 H15 0.9300 . ?
C16 O4 1.370(13) . ?
C16 C17 1.431(16) . ?
C17 O3 1.298(12) . ?
C18 O4 1.441(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O2 1.450(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O5 1.307(12) . ?
C20 C21 1.423(14) . ?
C20 C25 1.423(14) . ?
C21 C22 1.354(15) . ?
C21 O6 1.370(12) . ?
C22 C23 1.408(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.401(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.437(16) . ?
C26 N4 1.268(16) . ?
C26 H26 0.9300 . ?
C27 N4 1.456(15) . ?
C27 C28 1.46(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.55(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N3 1.475(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.273(17) . ?
C30 C31 1.415(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.408(18) . ?
C31 C36 1.424(15) . ?
C32 C33 1.38(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.413(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(16) . ?
C34 H34 0.9300 . ?
C35 O8 1.383(13) . ?
C35 C36 1.403(15) . ?
C36 O7 1.302(12) . ?
C37 O8 1.427(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O6 1.444(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O9 1.302(12) . ?
C39 C40 1.408(15) . ?
C39 C44 1.424(14) . ?
C40 O10 1.356(13) . ?
C40 C41 1.397(16) . ?
C41 C42 1.35(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.33(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.459(19) . ?
C43 H43 0.9300 . ?
C44 C45 1.417(18) . ?
C45 N5 1.273(17) . ?
C45 H45 0.9300 . ?
C46 N5 1.461(15) . ?
C46 C47 1.529(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.49(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N6 1.477(16) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N6 1.309(16) . ?
C49 C50 1.398(17) . ?
C49 H49 0.9300 . ?
C50 C51 1.435(16) . ?
C50 C55 1.444(14) . ?
C51 C52 1.324(18) . ?
C51 H51 0.9300 . ?
C52 C53 1.418(16) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(15) . ?
C53 H53 0.9300 . ?
C54 O12 1.380(12) . ?
C54 C55 1.407(16) . ?
C55 O11 1.291(12) . ?
C56 O12 1.428(13) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 O10 1.450(14) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 O13 1.317(13) . ?
C58 C59 1.414(16) . ?
C58 C63 1.419(16) . ?
C59 O14 1.362(14) . ?
C59 C60 1.394(16) . ?
C60 C61 1.40(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.33(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.453(18) . ?
C62 H62 0.9300 . ?
C63 C64 1.398(18) . ?
C64 N7 1.280(16) . ?
C64 H64 0.9300 . ?
C65 C66 1.46(2) . ?
C65 N7 1.456(15) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.52(2) . ?
C66 H66 0.9300 . ?
C67 N8 1.459(16) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 N8 1.290(17) . ?
C68 C69 1.388(19) . ?
C68 H68 0.9300 . ?
C69 C74 1.411(17) . ?
C69 C70 1.430(18) . ?
C70 C71 1.38(2) . ?
C70 H70 0.9300 . ?
C71 C72 1.35(2) . ?
C71 H71 0.9300 . ?
C72 C73 1.396(17) . ?
C72 H72 0.9300 . ?
C73 O16 1.371(15) . ?
C73 C74 1.440(16) . ?
C74 O15 1.286(13) . ?
C75 O16 1.436(13) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 O14 1.459(14) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 Cl3 1.70(3) . ?
C77 Cl4 1.81(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 Cl1 1.62(2) . ?
C78 Cl2 1.77(2) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
F1 P1 1.555(12) . ?
F2 P1 1.572(10) . ?
F3 P1 1.525(11) . ?
F4 P1 1.559(11) . ?
F5 P1 1.579(10) . ?
F6 P1 1.582(11) . ?
F7 P2 1.554(13) . ?
F8 P2 1.508(16) . ?
F9 P2 1.604(10) . ?
F10 P2 1.607(12) . ?
F11 P2 1.553(16) . ?
F12 P3 1.577(15) . ?
F13 P3 1.537(11) . ?
F14 P3 1.590(10) . ?
F15 P3 1.536(14) . ?
F16 P3 1.572(10) . ?
F17 P3 1.557(12) . ?
F18 P2 1.533(11) . ?
F19 P4 1.534(17) . ?
F20 P4 1.583(15) . ?
F21 P4 1.521(16) . ?
F22 P4 1.50(2) . ?
F23 P4 1.435(15) . ?
F24 P4 1.41(2) . ?
Yb1 O3 2.417(6) . ?
Yb1 O7 2.424(6) . ?
Yb1 O5 2.461(7) . ?
Yb1 O1 2.511(7) . ?
Yb1 O20 2.663(7) . ?
Yb1 O17 2.705(7) . ?
Yb1 O8 2.809(6) . ?
Yb1 O6 2.827(7) . ?
Yb1 O4 2.861(8) . ?
Yb1 O2 2.884(8) . ?
Yb2 O13 2.384(6) . ?
Yb2 O11 2.422(6) . ?
Yb2 O9 2.424(7) . ?
Yb2 O15 2.424(7) . ?
Yb2 O20 2.707(7) . ?
Yb2 O17 2.727(7) . ?
Yb2 O12 2.774(7) . ?
Yb2 O16 2.796(7) . ?
Yb2 O10 2.931(7) . ?
N1 H101 0.897(10) . ?
N2 H102 0.899(10) . ?
N3 H103 0.8600 . ?
N4 H104 0.899(10) . ?
N5 H105 0.897(10) . ?
N6 H106 0.899(10) . ?
N7 H107 0.8600 . ?
N8 H108 0.898(11) . ?
N9 O19 1.215(10) . ?
N9 O18 1.226(12) . ?
N9 O17 1.278(11) . ?
N10 O21 1.209(11) . ?
N10 O22 1.214(11) . ?
N10 O20 1.296(11) . ?

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 C1 C2 121.1(10) . . ?
O1 C1 C6 121.5(10) . . ?
C2 C1 C6 117.3(10) . . ?
O2 C2 C1 114.4(10) . . ?
O2 C2 C3 123.7(12) . . ?
C1 C2 C3 121.8(12) . . ?
C2 C3 C4 119.1(14) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 122.2(14) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.6(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.8(13) . . ?
C5 C6 C7 119.8(12) . . ?
C1 C6 C7 120.4(11) . . ?
N1 C7 C6 126.1(11) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
C9 C8 N1 115.0(13) . . ?
C9 C8 H8A 108.5 . . ?
N1 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
N1 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 116.2(12) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
N2 C10 C9 113.0(11) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C12 125.0(10) . . ?
N2 C11 H11 117.5 . . ?
C12 C11 H11 117.5 . . ?
C13 C12 C17 119.7(12) . . ?
C13 C12 C11 120.2(10) . . ?
C17 C12 C11 120.1(9) . . ?
C14 C13 C12 122.7(12) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 120.5(12) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.1(12) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O4 C16 C15 126.0(11) . . ?
O4 C16 C17 113.3(9) . . ?
C15 C16 C17 120.7(10) . . ?
O3 C17 C12 123.4(10) . . ?
O3 C17 C16 119.3(9) . . ?
C12 C17 C16 117.2(10) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 120.2(9) . . ?
O5 C20 C25 122.8(9) . . ?
C21 C20 C25 117.0(9) . . ?
C22 C21 O6 126.7(9) . . ?
C22 C21 C20 121.6(9) . . ?
O6 C21 C20 111.7(8) . . ?
C21 C22 C23 121.2(10) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.5(10) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.1(11) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 119.6(10) . . ?
C24 C25 C26 120.5(10) . . ?
C20 C25 C26 119.9(11) . . ?
N4 C26 C25 124.4(10) . . ?
N4 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
N4 C27 C28 113.6(11) . . ?
N4 C27 H27A 108.8 . . ?
C28 C27 H27A 108.9 . . ?
N4 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 115.4(12) . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
N3 C29 C28 112.8(11) . . ?
N3 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N3 C30 C31 126.2(11) . . ?
N3 C30 H30 116.9 . . ?
C31 C30 H30 116.9 . . ?
C32 C31 C30 120.5(12) . . ?
C32 C31 C36 119.2(12) . . ?
C30 C31 C36 120.2(11) . . ?
C33 C32 C31 122.0(12) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 117.7(12) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 120.5(13) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 O8 124.4(11) . . ?
C34 C35 C36 122.6(11) . . ?
O8 C35 C36 112.9(9) . . ?
O7 C36 C35 121.6(9) . . ?
O7 C36 C31 121.3(10) . . ?
C35 C36 C31 117.1(10) . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C39 C40 120.0(9) . . ?
O9 C39 C44 121.9(10) . . ?
C40 C39 C44 118.1(10) . . ?
O10 C40 C41 126.4(11) . . ?
O10 C40 C39 114.1(9) . . ?
C41 C40 C39 119.5(11) . . ?
C42 C41 C40 121.9(14) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 C41 121.8(13) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 119.8(13) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C39 121.0(10) . . ?
C45 C44 C43 120.3(11) . . ?
C39 C44 C43 118.7(12) . . ?
N5 C45 C44 126.2(11) . . ?
N5 C45 H45 116.9 . . ?
C44 C45 H45 116.9 . . ?
N5 C46 C47 113.9(10) . . ?
N5 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
N5 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 116.9(11) . . ?
C48 C47 H47A 108.1 . . ?
C46 C47 H47A 108.1 . . ?
C48 C47 H47B 108.1 . . ?
C46 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
N6 C48 C47 112.7(11) . . ?
N6 C48 H48A 109.1 . . ?
C47 C48 H48A 109.0 . . ?
N6 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
N6 C49 C50 125.4(10) . . ?
N6 C49 H49 117.3 . . ?
C50 C49 H49 117.3 . . ?
C49 C50 C51 120.0(10) . . ?
C49 C50 C55 121.3(10) . . ?
C51 C50 C55 118.6(10) . . ?
C52 C51 C50 121.6(10) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 120.7(10) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 119.6(11) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 O12 125.0(10) . . ?
C53 C54 C55 122.1(10) . . ?
O12 C54 C55 112.9(9) . . ?
O11 C55 C54 122.2(9) . . ?
O11 C55 C50 120.6(10) . . ?
C54 C55 C50 117.2(9) . . ?
O12 C56 H56A 109.5 . . ?
O12 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O12 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C57 H57A 109.5 . . ?
O10 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O10 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O13 C58 C59 120.6(10) . . ?
O13 C58 C63 121.0(10) . . ?
C59 C58 C63 118.3(10) . . ?
O14 C59 C60 125.2(11) . . ?
O14 C59 C58 114.3(10) . . ?
C60 C59 C58 120.5(11) . . ?
C59 C60 C61 120.4(13) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 121.2(13) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C63 120.8(13) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C58 121.9(11) . . ?
C64 C63 C62 119.3(11) . . ?
C58 C63 C62 118.7(12) . . ?
N7 C64 C63 126.4(11) . . ?
N7 C64 H64 116.8 . . ?
C63 C64 H64 116.8 . . ?
C66 C65 N7 115.8(11) . . ?
C66 C65 H65A 108.3 . . ?
N7 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
N7 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C65 C66 C67 117.6(14) . . ?
C65 C66 H66 121.2 . . ?
C67 C66 H66 121.2 . . ?
N8 C67 C66 116.6(11) . . ?
N8 C67 H67A 108.1 . . ?
C66 C67 H67A 108.1 . . ?
N8 C67 H67B 108.1 . . ?
C66 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
N8 C68 C69 126.2(12) . . ?
N8 C68 H68 116.9 . . ?
C69 C68 H68 116.9 . . ?
C68 C69 C74 120.5(11) . . ?
C68 C69 C70 120.6(12) . . ?
C74 C69 C70 118.9(12) . . ?
C71 C70 C69 121.5(14) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C72 C71 C70 119.1(13) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
C71 C72 C73 123.2(14) . . ?
C71 C72 H72 118.4 . . ?
C73 C72 H72 118.4 . . ?
O16 C73 C72 127.8(11) . . ?
O16 C73 C74 113.3(9) . . ?
C72 C73 C74 118.9(13) . . ?
O15 C74 C69 122.5(10) . . ?
O15 C74 C73 119.1(10) . . ?
C69 C74 C73 118.4(11) . . ?
O16 C75 H75A 109.5 . . ?
O16 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O16 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O14 C76 H76A 109.5 . . ?
O14 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O14 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl3 C77 Cl4 107.7(13) . . ?
Cl3 C77 H77A 110.2 . . ?
Cl4 C77 H77A 110.2 . . ?
Cl3 C77 H77B 110.1 . . ?
Cl4 C77 H77B 110.1 . . ?
H77A C77 H77B 108.5 . . ?
Cl1 C78 Cl2 111.3(12) . . ?
Cl1 C78 H78A 109.4 . . ?
Cl2 C78 H78A 109.4 . . ?
Cl1 C78 H78B 109.4 . . ?
Cl2 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
O3 Yb1 O7 120.4(2) . . ?
O3 Yb1 O5 109.1(3) . . ?
O7 Yb1 O5 72.6(2) . . ?
O3 Yb1 O1 75.3(2) . . ?
O7 Yb1 O1 112.2(2) . . ?
O5 Yb1 O1 171.3(2) . . ?
O3 Yb1 O20 144.0(2) . . ?
O7 Yb1 O20 94.1(2) . . ?
O5 Yb1 O20 69.2(2) . . ?
O1 Yb1 O20 102.7(2) . . ?
O3 Yb1 O17 90.1(2) . . ?
O7 Yb1 O17 148.7(2) . . ?
O5 Yb1 O17 106.0(2) . . ?
O1 Yb1 O17 66.0(2) . . ?
O20 Yb1 O17 58.1(2) . . ?
O3 Yb1 O8 71.3(2) . . ?
O7 Yb1 O8 59.8(2) . . ?
O5 Yb1 O8 119.9(2) . . ?
O1 Yb1 O8 68.4(2) . . ?
O20 Yb1 O8 142.4(2) . . ?
O17 Yb1 O8 133.8(2) . . ?
O3 Yb1 O6 70.0(2) . . ?
O7 Yb1 O6 129.2(2) . . ?
O5 Yb1 O6 58.2(2) . . ?
O1 Yb1 O6 118.3(2) . . ?
O20 Yb1 O6 80.4(2) . . ?
O17 Yb1 O6 64.8(2) . . ?
O8 Yb1 O6 136.7(2) . . ?
O3 Yb1 O4 58.6(2) . . ?
O7 Yb1 O4 69.6(2) . . ?
O5 Yb1 O4 67.4(2) . . ?
O1 Yb1 O4 120.8(2) . . ?
O20 Yb1 O4 136.5(2) . . ?
O17 Yb1 O4 140.0(2) . . ?
O8 Yb1 O4 63.2(2) . . ?
O6 Yb1 O4 80.3(2) . . ?
O3 Yb1 O2 127.3(2) . . ?
O7 Yb1 O2 65.2(2) . . ?
O5 Yb1 O2 120.8(2) . . ?
O1 Yb1 O2 57.9(2) . . ?
O20 Yb1 O2 74.4(2) . . ?
O17 Yb1 O2 91.5(2) . . ?
O8 Yb1 O2 70.2(2) . . ?
O6 Yb1 O2 152.2(2) . . ?
O4 Yb1 O2 126.5(2) . . ?
O13 Yb2 O11 110.5(2) . . ?
O13 Yb2 O9 151.5(2) . . ?
O11 Yb2 O9 74.9(2) . . ?
O13 Yb2 O15 82.4(2) . . ?
O11 Yb2 O15 117.9(2) . . ?
O9 Yb2 O15 120.9(2) . . ?
O13 Yb2 O20 77.0(3) . . ?
O11 Yb2 O20 89.4(2) . . ?
O9 Yb2 O20 75.1(3) . . ?
O15 Yb2 O20 150.3(2) . . ?
O13 Yb2 O17 77.5(2) . . ?
O11 Yb2 O17 144.1(2) . . ?
O9 Yb2 O17 82.8(2) . . ?
O15 Yb2 O17 97.6(2) . . ?
O20 Yb2 O17 57.4(2) . . ?
O13 Yb2 O12 72.1(2) . . ?
O11 Yb2 O12 60.6(2) . . ?
O9 Yb2 O12 129.6(2) . . ?
O15 Yb2 O12 67.9(2) . . ?
O20 Yb2 O12 123.6(2) . . ?
O17 Yb2 O12 147.6(2) . . ?
O13 Yb2 O16 131.3(2) . . ?
O11 Yb2 O16 69.4(2) . . ?
O9 Yb2 O16 77.1(2) . . ?
O15 Yb2 O16 59.5(2) . . ?
O20 Yb2 O16 148.6(2) . . ?
O17 Yb2 O16 132.4(2) . . ?
O12 Yb2 O16 66.4(2) . . ?
O13 Yb2 O10 129.5(2) . . ?
O11 Yb2 O10 119.4(2) . . ?
O9 Yb2 O10 57.5(2) . . ?
O15 Yb2 O10 68.3(2) . . ?
O20 Yb2 O10 109.7(2) . . ?
O17 Yb2 O10 67.3(2) . . ?
O12 Yb2 O10 126.4(2) . . ?
O16 Yb2 O10 65.5(2) . . ?
C7 N1 C8 122.5(12) . . ?
C7 N1 H101 126(10) . . ?
C8 N1 H101 111(10) . . ?
C11 N2 C10 124.0(10) . . ?
C11 N2 H102 116(9) . . ?
C10 N2 H102 120(9) . . ?
C30 N3 C29 124.0(11) . . ?
C30 N3 H103 118.0 . . ?
C29 N3 H103 118.0 . . ?
C26 N4 C27 124.8(10) . . ?
C26 N4 H104 111(10) . . ?
C27 N4 H104 123(10) . . ?
C45 N5 C46 121.8(11) . . ?
C45 N5 H105 112(9) . . ?
C46 N5 H105 126(9) . . ?
C49 N6 C48 123.4(10) . . ?
C49 N6 H106 112(10) . . ?
C48 N6 H106 121(10) . . ?
C64 N7 C65 123.8(11) . . ?
C64 N7 H107 118.1 . . ?
C65 N7 H107 118.1 . . ?
C68 N8 C67 125.2(12) . . ?
C68 N8 H108 124(10) . . ?
C67 N8 H108 105(10) . . ?
O19 N9 O18 123.4(9) . . ?
O19 N9 O17 119.8(9) . . ?
O18 N9 O17 116.9(8) . . ?
O21 N10 O22 123.0(9) . . ?
O21 N10 O20 117.6(9) . . ?
O22 N10 O20 119.3(8) . . ?
C1 O1 Yb1 126.8(6) . . ?
C2 O2 C19 116.8(10) . . ?
C2 O2 Yb1 114.1(7) . . ?
C19 O2 Yb1 126.3(8) . . ?
C17 O3 Yb1 128.4(6) . . ?
C16 O4 C18 117.8(9) . . ?
C16 O4 Yb1 112.8(6) . . ?
C18 O4 Yb1 127.9(7) . . ?
C20 O5 Yb1 131.0(6) . . ?
C21 O6 C38 115.6(8) . . ?
C21 O6 Yb1 118.9(5) . . ?
C38 O6 Yb1 125.4(6) . . ?
C36 O7 Yb1 128.4(6) . . ?
C35 O8 C37 116.3(7) . . ?
C35 O8 Yb1 115.0(6) . . ?
C37 O8 Yb1 128.3(6) . . ?
C39 O9 Yb2 130.4(6) . . ?
C40 O10 C57 117.5(9) . . ?
C40 O10 Yb2 113.0(6) . . ?
C57 O10 Yb2 127.3(7) . . ?
C55 O11 Yb2 127.2(7) . . ?
C54 O12 C56 117.9(8) . . ?
C54 O12 Yb2 115.6(6) . . ?
C56 O12 Yb2 126.5(6) . . ?
C58 O13 Yb2 139.1(6) . . ?
C59 O14 C76 115.8(9) . . ?
C74 O15 Yb2 130.8(6) . . ?
C73 O16 C75 117.8(9) . . ?
C73 O16 Yb2 116.6(6) . . ?
C75 O16 Yb2 125.6(7) . . ?
N9 O17 Yb1 121.5(5) . . ?
N9 O17 Yb2 110.2(5) . . ?
Yb1 O17 Yb2 120.7(2) . . ?
N10 O20 Yb1 116.4(5) . . ?
N10 O20 Yb2 119.9(5) . . ?
Yb1 O20 Yb2 123.1(3) . . ?
F3 P1 F1 95.0(11) . . ?
F3 P1 F4 90.9(10) . . ?
F1 P1 F4 173.9(10) . . ?
F3 P1 F2 91.7(7) . . ?
F1 P1 F2 88.5(9) . . ?
F4 P1 F2 90.2(7) . . ?
F3 P1 F5 87.5(7) . . ?
F1 P1 F5 94.0(8) . . ?
F4 P1 F5 87.4(7) . . ?
F2 P1 F5 177.4(7) . . ?
F3 P1 F6 177.0(8) . . ?
F1 P1 F6 84.9(9) . . ?
F4 P1 F6 89.2(8) . . ?
F2 P1 F6 91.3(7) . . ?
F5 P1 F6 89.5(7) . . ?
F8 P2 F18 102.8(15) . . ?
F8 P2 F11 175.3(14) . . ?
F18 P2 F11 81.4(13) . . ?
F8 P2 F7 94.9(12) . . ?
F18 P2 F7 90.3(7) . . ?
F11 P2 F7 87.3(11) . . ?
F8 P2 F9 91.0(12) . . ?
F18 P2 F9 166.2(11) . . ?
F11 P2 F9 85.0(10) . . ?
F7 P2 F9 87.6(8) . . ?
F8 P2 F10 88.1(10) . . ?
F18 P2 F10 88.2(7) . . ?
F11 P2 F10 89.8(10) . . ?
F7 P2 F10 176.9(9) . . ?
F9 P2 F10 93.3(7) . . ?
F13 P3 F15 97.4(12) . . ?
F13 P3 F17 89.9(8) . . ?
F15 P3 F17 92.0(12) . . ?
F13 P3 F16 176.6(10) . . ?
F15 P3 F16 85.5(9) . . ?
F17 P3 F16 91.8(8) . . ?
F13 P3 F12 89.7(12) . . ?
F15 P3 F12 171.7(11) . . ?
F17 P3 F12 92.4(10) . . ?
F16 P3 F12 87.3(9) . . ?
F13 P3 F14 89.6(7) . . ?
F15 P3 F14 89.4(10) . . ?
F17 P3 F14 178.6(10) . . ?
F16 P3 F14 88.6(6) . . ?
F12 P3 F14 86.3(8) . . ?
F24 P4 F23 85(2) . . ?
F24 P4 F22 164.3(19) . . ?
F23 P4 F22 106.4(18) . . ?
F24 P4 F21 84(2) . . ?
F23 P4 F21 95.0(12) . . ?
F22 P4 F21 105(2) . . ?
F24 P4 F19 89(2) . . ?
F23 P4 F19 87.8(11) . . ?
F22 P4 F19 80.6(16) . . ?
F21 P4 F19 172.5(18) . . ?
F24 P4 F20 96(2) . . ?
F23 P4 F20 178.8(12) . . ?
F22 P4 F20 73.0(12) . . ?
F21 P4 F20 86.2(9) . . ?
F19 P4 F20 91.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.229
_database_code_depnum_ccdc_archive 'CCDC 872856'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zxy-2
#TrackingRef '2.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 N10 O26 Yb2, C H2 Cl2'
_chemical_formula_sum            'C39 H46 Cl2 N10 O26 Yb2'
_chemical_formula_weight         1487.84

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.111(4)
_cell_length_b                   14.824(5)
_cell_length_c                   15.133(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.985(14)
_cell_angle_gamma                90.00
_cell_volume                     2683.5(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18025
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    3.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_T_max  0.4158
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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            24630
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6108
_reflns_number_gt                4664
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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^)+(0.0356P)^2^+3.7269P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6108
_refine_ls_number_parameters     363
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.084
_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
C1 C 0.3202(4) 0.0284(3) 1.0570(3) 0.0409(10) Uani 1 1 d . . .
C2 C 0.4121(4) -0.0171(3) 1.1085(3) 0.0436(11) Uani 1 1 d . . .
C3 C 0.4574(4) -0.0933(4) 1.0761(4) 0.0537(13) Uani 1 1 d . . .
H3 H 0.5170 -0.1224 1.1108 0.064 Uiso 1 1 calc R . .
C4 C 0.4143(5) -0.1272(4) 0.9915(5) 0.0627(16) Uani 1 1 d . . .
H4 H 0.4463 -0.1781 0.9699 0.075 Uiso 1 1 calc R . .
C5 C 0.3271(5) -0.0865(4) 0.9413(4) 0.0563(14) Uani 1 1 d . . .
H5 H 0.2985 -0.1101 0.8854 0.068 Uiso 1 1 calc R . .
C6 C 0.2779(4) -0.0080(3) 0.9726(3) 0.0431(11) Uani 1 1 d . . .
C7 C 0.1856(4) 0.0333(4) 0.9170(4) 0.0497(12) Uani 1 1 d . . .
H7 H 0.1613 0.0083 0.8610 0.060 Uiso 1 1 calc R . .
C8 C 0.0412(5) 0.1493(4) 0.8832(4) 0.0612(15) Uani 1 1 d . . .
H8A H 0.0219 0.1158 0.8279 0.073 Uiso 1 1 calc R . .
H8B H 0.0647 0.2092 0.8684 0.073 Uiso 1 1 calc R . .
C9 C -0.0594(5) 0.1562(4) 0.9294(4) 0.0584(14) Uani 1 1 d . . .
H9A H -0.0403 0.1906 0.9842 0.070 Uiso 1 1 calc R . .
H9B H -0.0819 0.0963 0.9452 0.070 Uiso 1 1 calc R . .
C10 C -0.1565(5) 0.2019(4) 0.8697(4) 0.0554(14) Uani 1 1 d . . .
H10A H -0.2182 0.2107 0.9027 0.067 Uiso 1 1 calc R . .
H10B H -0.1332 0.2605 0.8509 0.067 Uiso 1 1 calc R . .
C11 C -0.2097(4) 0.1710(4) 0.7095(4) 0.0508(13) Uani 1 1 d . . .
H11 H -0.1973 0.2312 0.6970 0.061 Uiso 1 1 calc R . .
C12 C -0.2468(4) 0.1119(4) 0.6367(4) 0.0497(12) Uani 1 1 d . . .
C13 C -0.2675(7) 0.1451(5) 0.5482(5) 0.0776(19) Uani 1 1 d . . .
H13 H -0.2573 0.2061 0.5375 0.093 Uiso 1 1 calc R . .
C14 C -0.3020(7) 0.0893(5) 0.4786(5) 0.089(2) Uani 1 1 d . . .
H14 H -0.3167 0.1124 0.4209 0.106 Uiso 1 1 calc R . .
C15 C -0.3157(6) -0.0031(5) 0.4929(4) 0.0738(18) Uani 1 1 d . . .
H15 H -0.3379 -0.0413 0.4446 0.089 Uiso 1 1 calc R . .
C16 C -0.2965(4) -0.0373(4) 0.5779(3) 0.0496(12) Uani 1 1 d . . .
C17 C -0.2629(4) 0.0198(3) 0.6526(3) 0.0450(11) Uani 1 1 d . . .
C18 C -0.3436(7) -0.1901(5) 0.5333(4) 0.080(2) Uani 1 1 d . . .
H18A H -0.4168 -0.1734 0.5038 0.119 Uiso 1 1 calc R . .
H18B H -0.3464 -0.2491 0.5590 0.119 Uiso 1 1 calc R . .
H18C H -0.2927 -0.1906 0.4906 0.119 Uiso 1 1 calc R . .
C19 C 0.5246(6) -0.0243(5) 1.2531(5) 0.083(2) Uani 1 1 d . . .
H19A H 0.4950 -0.0829 1.2628 0.124 Uiso 1 1 calc R . .
H19B H 0.5364 0.0085 1.3086 0.124 Uiso 1 1 calc R . .
H19C H 0.5944 -0.0307 1.2311 0.124 Uiso 1 1 calc R . .
N1 N 0.1337(4) 0.1037(3) 0.9406(3) 0.0508(10) Uani 1 1 d D . .
H101 H 0.156(5) 0.128(4) 0.9949(19) 0.076 Uiso 1 1 d D . .
N2 N -0.1927(4) 0.1455(3) 0.7912(3) 0.0478(10) Uani 1 1 d D . .
H102 H -0.208(5) 0.0870(13) 0.799(4) 0.072 Uiso 1 1 d D . .
N3 N 0.5083(4) 0.2123(3) 1.2415(4) 0.0629(13) Uani 1 1 d . . .
N4 N 0.2251(4) 0.3348(3) 1.2111(4) 0.0613(12) Uani 1 1 d . . .
N5 N 0.0323(4) 0.1353(4) 1.2070(4) 0.0698(15) Uani 1 1 d . . .
O1 O 0.2780(3) 0.1004(2) 1.0892(2) 0.0460(8) Uani 1 1 d . . .
O2 O 0.4469(3) 0.0240(2) 1.1888(3) 0.0547(9) Uani 1 1 d . . .
O3 O -0.2502(3) -0.0138(2) 0.7334(2) 0.0527(9) Uani 1 1 d . . .
O4 O -0.3059(3) -0.1258(3) 0.6028(2) 0.0588(10) Uani 1 1 d . . .
O5 O 0.4673(3) 0.1747(3) 1.3046(3) 0.0610(10) Uani 1 1 d . . .
O6 O 0.6068(4) 0.2267(4) 1.2474(4) 0.1034(18) Uani 1 1 d . . .
O7 O 0.4394(4) 0.2317(3) 1.1728(3) 0.0628(10) Uani 1 1 d . . .
O8 O 0.2759(3) 0.3018(2) 1.2837(3) 0.0555(9) Uani 1 1 d . . .
O9 O 0.1964(5) 0.4135(3) 1.2049(4) 0.0924(16) Uani 1 1 d . . .
O10 O 0.2024(4) 0.2802(3) 1.1445(3) 0.0678(11) Uani 1 1 d . . .
O11 O 0.1026(4) 0.1722(3) 1.2673(4) 0.0773(13) Uani 1 1 d . . .
O12 O -0.0663(4) 0.1382(4) 1.2125(5) 0.115(2) Uani 1 1 d . . .
O13 O 0.0701(4) 0.0985(4) 1.1458(3) 0.0925(16) Uani 1 1 d . . .
Yb1 Yb 0.284174(19) 0.151782(14) 1.226018(15) 0.04588(9) Uani 1 1 d . . .
Cl1 Cl 0.0122(6) 0.4295(5) 0.9352(6) 0.163(2) Uiso 0.50 1 d PD . .
Cl2 Cl 0.0196(7) 0.3908(6) 1.0016(6) 0.178(3) Uiso 0.50 1 d PD . .
C66 C 0.026(2) 0.4989(9) 1.0345(11) 0.138(8) Uiso 0.50 1 d PD . .

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
C1 0.041(2) 0.041(2) 0.042(3) -0.002(2) 0.007(2) -0.004(2)
C2 0.041(2) 0.044(3) 0.044(3) 0.001(2) 0.002(2) -0.003(2)
C3 0.046(3) 0.047(3) 0.068(4) 0.002(3) 0.009(3) 0.010(2)
C4 0.066(4) 0.046(3) 0.077(4) -0.018(3) 0.016(3) 0.005(3)
C5 0.066(3) 0.050(3) 0.053(3) -0.021(3) 0.007(3) -0.004(3)
C6 0.044(3) 0.044(3) 0.040(3) -0.004(2) 0.004(2) -0.007(2)
C7 0.049(3) 0.059(3) 0.039(3) -0.008(2) 0.000(2) -0.008(3)
C8 0.055(3) 0.074(4) 0.051(3) 0.013(3) -0.003(3) 0.004(3)
C9 0.060(3) 0.067(3) 0.045(3) -0.007(3) -0.003(2) 0.005(3)
C10 0.060(3) 0.051(3) 0.053(3) -0.013(2) 0.001(3) 0.004(3)
C11 0.055(3) 0.043(3) 0.054(4) 0.003(2) 0.005(3) 0.003(2)
C12 0.054(3) 0.055(3) 0.038(3) 0.005(2) 0.003(2) 0.003(3)
C13 0.110(5) 0.067(4) 0.052(4) 0.013(3) 0.002(4) 0.001(4)
C14 0.140(7) 0.078(5) 0.041(4) 0.014(3) -0.005(4) -0.006(5)
C15 0.093(5) 0.088(5) 0.035(3) 0.003(3) -0.009(3) -0.018(4)
C16 0.055(3) 0.058(3) 0.035(3) 0.000(2) 0.003(2) -0.007(3)
C17 0.042(2) 0.058(3) 0.033(3) 0.005(2) 0.002(2) -0.003(2)
C18 0.120(6) 0.073(4) 0.045(4) -0.024(3) 0.009(4) -0.031(4)
C19 0.091(5) 0.075(4) 0.068(5) -0.001(3) -0.033(4) 0.026(4)
N1 0.048(2) 0.057(3) 0.044(3) -0.004(2) -0.005(2) 0.001(2)
N2 0.049(2) 0.046(2) 0.046(3) -0.002(2) -0.0013(19) 0.004(2)
N3 0.062(3) 0.060(3) 0.068(4) -0.013(3) 0.016(3) -0.013(3)
N4 0.074(3) 0.049(3) 0.062(3) -0.002(2) 0.016(3) -0.003(2)
N5 0.050(3) 0.076(4) 0.083(4) -0.013(3) 0.007(3) -0.004(3)
O1 0.0519(19) 0.0464(18) 0.0376(19) -0.0058(15) 0.0009(15) 0.0105(16)
O2 0.057(2) 0.056(2) 0.046(2) -0.0034(16) -0.0073(17) 0.0109(18)
O3 0.073(2) 0.0489(19) 0.0343(19) 0.0010(15) 0.0036(17) -0.0084(18)
O4 0.078(3) 0.062(2) 0.035(2) -0.0057(16) 0.0028(18) -0.023(2)
O5 0.064(2) 0.070(3) 0.049(2) 0.0003(19) 0.0087(19) -0.003(2)
O6 0.056(3) 0.141(5) 0.114(5) -0.010(4) 0.016(3) -0.033(3)
O7 0.075(3) 0.060(2) 0.055(3) 0.0018(19) 0.017(2) -0.005(2)
O8 0.070(2) 0.049(2) 0.046(2) -0.0057(17) 0.0035(18) -0.0080(19)
O9 0.140(5) 0.045(2) 0.091(4) -0.003(2) 0.014(3) 0.018(3)
O10 0.093(3) 0.061(2) 0.050(2) -0.0036(19) 0.010(2) 0.008(2)
O11 0.063(3) 0.075(3) 0.094(4) -0.021(3) 0.012(2) -0.018(2)
O12 0.048(3) 0.128(5) 0.167(6) -0.064(4) 0.016(3) 0.001(3)
O13 0.091(3) 0.124(4) 0.060(3) -0.017(3) 0.006(3) 0.035(3)
Yb1 0.05826(15) 0.04252(12) 0.03709(12) -0.00706(9) 0.00820(9) -0.00712(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.310(5) . ?
C1 C6 1.407(7) . ?
C1 C2 1.424(7) . ?
C2 O2 1.366(6) . ?
C2 C3 1.379(7) . ?
C3 C4 1.398(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(7) . ?
C7 N1 1.297(7) . ?
C7 H7 0.9300 . ?
C8 N1 1.470(7) . ?
C8 C9 1.500(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.526(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.462(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.279(7) . ?
C11 C12 1.424(7) . ?
C11 H11 0.9300 . ?
C12 C17 1.405(7) . ?
C12 C13 1.413(8) . ?
C13 C14 1.352(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(8) . ?
C15 H15 0.9300 . ?
C16 O4 1.375(6) . ?
C16 C17 1.420(7) . ?
C17 O3 1.307(6) . ?
C17 Yb1 3.172(5) 3_557 ?
C18 O4 1.440(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O2 1.435(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 H101 0.900(10) . ?
N2 H102 0.899(10) . ?
N3 O6 1.201(6) . ?
N3 O7 1.261(6) . ?
N3 O5 1.272(6) . ?
N3 Yb1 2.833(5) . ?
N4 O9 1.216(6) . ?
N4 O8 1.271(6) . ?
N4 O10 1.288(6) . ?
N4 Yb1 2.806(5) . ?
N5 O12 1.211(7) . ?
N5 O13 1.223(7) . ?
N5 O11 1.270(7) . ?
N5 Yb1 3.029(5) . ?
O1 Yb1 2.196(3) . ?
O2 Yb1 2.853(4) . ?
O3 Yb1 2.193(3) 3_557 ?
O4 Yb1 2.591(4) 3_557 ?
O5 Yb1 2.372(4) . ?
O7 Yb1 2.462(4) . ?
O8 Yb1 2.397(4) . ?
O10 Yb1 2.397(4) . ?
O11 Yb1 2.397(5) . ?
O13 Yb1 2.799(5) . ?
Yb1 O3 2.193(4) 3_557 ?
Yb1 O4 2.591(4) 3_557 ?
Cl1 C66 1.271(15) 3_567 ?
Cl1 C66 1.808(9) . ?
Cl2 C66 1.677(9) . ?
Cl2 C66 1.78(2) 3_567 ?
C66 C66 1.13(4) 3_567 ?
C66 Cl1 1.271(15) 3_567 ?
C66 Cl2 1.78(2) 3_567 ?

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 C1 C6 122.8(4) . . ?
O1 C1 C2 119.9(4) . . ?
C6 C1 C2 117.3(4) . . ?
O2 C2 C3 126.6(5) . . ?
O2 C2 C1 112.5(4) . . ?
C3 C2 C1 120.9(5) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.3(5) . . ?
C1 C6 C7 120.8(4) . . ?
C5 C6 C7 119.0(5) . . ?
N1 C7 C6 123.5(5) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N1 C8 C9 110.8(5) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 111.2(5) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C9 109.4(4) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 123.4(5) . . ?
N2 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C17 C12 C13 119.4(5) . . ?
C17 C12 C11 120.1(5) . . ?
C13 C12 C11 120.5(5) . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 O4 127.0(5) . . ?
C15 C16 C17 120.9(5) . . ?
O4 C16 C17 112.1(4) . . ?
O3 C17 C12 122.1(5) . . ?
O3 C17 C16 119.6(5) . . ?
C12 C17 C16 118.3(5) . . ?
O3 C17 Yb1 32.9(2) . 3_557 ?
C12 C17 Yb1 154.7(4) . 3_557 ?
C16 C17 Yb1 86.8(3) . 3_557 ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 N1 C8 124.4(5) . . ?
C7 N1 H101 119(4) . . ?
C8 N1 H101 117(4) . . ?
C11 N2 C10 126.8(5) . . ?
C11 N2 H102 114(4) . . ?
C10 N2 H102 119(4) . . ?
O6 N3 O7 122.9(6) . . ?
O6 N3 O5 121.4(6) . . ?
O7 N3 O5 115.7(5) . . ?
O6 N3 Yb1 171.7(5) . . ?
O7 N3 Yb1 60.2(3) . . ?
O5 N3 Yb1 56.1(3) . . ?
O9 N4 O8 121.9(5) . . ?
O9 N4 O10 121.3(6) . . ?
O8 N4 O10 116.7(4) . . ?
O9 N4 Yb1 178.1(5) . . ?
O8 N4 Yb1 58.3(2) . . ?
O10 N4 Yb1 58.4(3) . . ?
O12 N5 O13 123.9(6) . . ?
O12 N5 O11 119.6(6) . . ?
O13 N5 O11 116.6(5) . . ?
O12 N5 Yb1 168.6(5) . . ?
O13 N5 Yb1 67.5(3) . . ?
O11 N5 Yb1 49.1(3) . . ?
C1 O1 Yb1 132.5(3) . . ?
C2 O2 C19 117.4(4) . . ?
C2 O2 Yb1 110.1(3) . . ?
C19 O2 Yb1 126.7(4) . . ?
C17 O3 Yb1 128.2(3) . 3_557 ?
C16 O4 C18 117.5(5) . . ?
C16 O4 Yb1 114.6(3) . 3_557 ?
C18 O4 Yb1 127.1(4) . 3_557 ?
N3 O5 Yb1 97.5(3) . . ?
N3 O7 Yb1 93.5(3) . . ?
N4 O8 Yb1 94.8(3) . . ?
N4 O10 Yb1 94.4(3) . . ?
N5 O11 Yb1 107.3(4) . . ?
N5 O13 Yb1 88.7(4) . . ?
O3 Yb1 O1 87.74(13) 3_557 . ?
O3 Yb1 O5 101.25(14) 3_557 . ?
O1 Yb1 O5 114.45(13) . . ?
O3 Yb1 O11 79.90(15) 3_557 . ?
O1 Yb1 O11 113.08(15) . . ?
O5 Yb1 O11 132.47(16) . . ?
O3 Yb1 O10 143.56(15) 3_557 . ?
O1 Yb1 O10 80.79(13) . . ?
O5 Yb1 O10 115.01(15) . . ?
O11 Yb1 O10 73.25(16) . . ?
O3 Yb1 O8 137.97(13) 3_557 . ?
O1 Yb1 O8 131.91(13) . . ?
O5 Yb1 O8 76.89(14) . . ?
O11 Yb1 O8 72.29(14) . . ?
O10 Yb1 O8 54.06(14) . . ?
O3 Yb1 O7 136.65(14) 3_557 . ?
O1 Yb1 O7 76.92(14) . . ?
O5 Yb1 O7 52.63(15) . . ?
O11 Yb1 O7 143.41(15) . . ?
O10 Yb1 O7 74.00(15) . . ?
O8 Yb1 O7 75.52(14) . . ?
O3 Yb1 O4 64.88(12) 3_557 3_557 ?
O1 Yb1 O4 150.93(13) . 3_557 ?
O5 Yb1 O4 65.11(13) . 3_557 ?
O11 Yb1 O4 73.27(16) . 3_557 ?
O10 Yb1 O4 126.99(14) . 3_557 ?
O8 Yb1 O4 77.12(13) . 3_557 ?
O7 Yb1 O4 115.81(13) . 3_557 ?
O3 Yb1 O13 69.92(16) 3_557 . ?
O1 Yb1 O13 66.47(14) . . ?
O5 Yb1 O13 171.17(15) . . ?
O11 Yb1 O13 47.41(15) . . ?
O10 Yb1 O13 73.79(16) . . ?
O8 Yb1 O13 109.33(15) . . ?
O7 Yb1 O13 134.17(16) . . ?
O4 Yb1 O13 109.50(14) 3_557 . ?
O3 Yb1 N4 150.19(15) 3_557 . ?
O1 Yb1 N4 106.77(14) . . ?
O5 Yb1 N4 96.21(15) . . ?
O11 Yb1 N4 70.51(15) . . ?
O10 Yb1 N4 27.23(14) . . ?
O8 Yb1 N4 26.83(13) . . ?
O7 Yb1 N4 72.91(14) . . ?
O4 Yb1 N4 102.06(14) 3_557 . ?
O13 Yb1 N4 91.76(16) . . ?
O3 Yb1 N3 119.45(15) 3_557 . ?
O1 Yb1 N3 94.52(14) . . ?
O5 Yb1 N3 26.42(15) . . ?
O11 Yb1 N3 147.60(15) . . ?
O10 Yb1 N3 95.99(16) . . ?
O8 Yb1 N3 76.70(14) . . ?
O7 Yb1 N3 26.37(14) . . ?
O4 Yb1 N3 91.04(15) 3_557 . ?
O13 Yb1 N3 159.33(16) . . ?
N4 Yb1 N3 85.94(15) . . ?
O3 Yb1 O2 66.53(13) 3_557 . ?
O1 Yb1 O2 60.42(11) . . ?
O5 Yb1 O2 64.76(13) . . ?
O11 Yb1 O2 145.63(13) . . ?
O10 Yb1 O2 131.96(13) . . ?
O8 Yb1 O2 139.25(12) . . ?
O7 Yb1 O2 70.66(13) . . ?
O4 Yb1 O2 97.66(12) 3_557 . ?
O13 Yb1 O2 110.41(13) . . ?
N4 Yb1 O2 143.28(13) . . ?
N3 Yb1 O2 62.90(13) . . ?
C66 Cl1 C66 38.3(16) 3_567 . ?
C66 Cl2 C66 38.0(11) . 3_567 ?
C66 C66 Cl1 98(2) 3_567 3_567 ?
C66 C66 Cl2 76.1(11) 3_567 . ?
Cl1 C66 Cl2 155(2) 3_567 . ?
C66 C66 Cl2 65.9(14) 3_567 3_567 ?
Cl1 C66 Cl2 39.9(7) 3_567 3_567 ?
Cl2 C66 Cl2 142.0(11) . 3_567 ?
C66 C66 Cl1 44.2(10) 3_567 . ?
Cl1 C66 Cl1 141.7(16) 3_567 . ?
Cl2 C66 Cl1 38.3(4) . . ?
Cl2 C66 Cl1 106.5(9) 3_567 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 872857'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zxy_4
#TrackingRef '4.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 N4 O16 Yb2, 2(F6 P), 4(C H2 Cl2)'
_chemical_formula_sum            'C50 H64 Cl8 F12 N4 O16 P2 Yb2'
_chemical_formula_weight         1896.67

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7569(9)
_cell_length_b                   26.2104(16)
_cell_length_c                   15.0002(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.101(4)
_cell_angle_gamma                90.00
_cell_volume                     3686.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21874
_cell_measurement_theta_min      0.934829
_cell_measurement_theta_max      26.0231

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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            20192
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6225
_reflns_number_gt                4610
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
omit -3 50
dfix 1.45 0.01 c6 c7
dfix 0.90 0.01 n1 h101 n2 h201

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^)+(0.0776P)^2^+13.7869P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6225
_refine_ls_number_parameters     434
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.111
_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
C1 C 0.7161(8) 1.0350(4) 0.0698(6) 0.037(2) Uani 1 1 d . . .
C2 C 0.7623(8) 1.0923(4) 0.0907(6) 0.039(2) Uani 1 1 d . . .
C3 C 0.7163(9) 1.1306(4) 0.0053(7) 0.048(2) Uani 1 1 d . . .
H3 H 0.7497 1.1640 0.0219 0.057 Uiso 1 1 calc R . .
C4 C 0.6146(11) 1.1124(5) -0.1072(7) 0.061(3) Uani 1 1 d . . .
H4 H 0.5780 1.1349 -0.1666 0.073 Uiso 1 1 calc R . .
C5 C 0.5675(9) 1.0590(5) -0.1301(7) 0.056(3) Uani 1 1 d . . .
H5 H 0.5025 1.0499 -0.2049 0.067 Uiso 1 1 calc R . .
C6 C 0.6139(8) 1.0168(4) -0.0444(6) 0.040(2) Uani 1 1 d D . .
C7 C 0.5666(8) 0.9626(4) -0.0700(6) 0.046(3) Uani 1 1 d D . .
H7 H 0.5011 0.9549 -0.1456 0.055 Uiso 1 1 calc R . .
C8 C 0.5554(9) 0.8618(4) -0.0196(7) 0.052(3) Uani 1 1 d . . .
H8A H 0.4533 0.8611 -0.0577 0.062 Uiso 1 1 calc R . .
H8B H 0.5723 0.8476 -0.0704 0.062 Uiso 1 1 calc R . .
C9 C 0.6277(10) 0.8261(4) 0.0845(8) 0.055(3) Uani 1 1 d . . .
H9A H 0.6439 0.8462 0.1455 0.066 Uiso 1 1 calc R . .
H9B H 0.5589 0.7999 0.0675 0.066 Uiso 1 1 calc R . .
C10 C 0.7572(11) 0.8011(4) 0.1251(8) 0.053(3) Uani 1 1 d . . .
H10A H 0.7481 0.7811 0.0668 0.064 Uiso 1 1 calc R . .
H10B H 0.7866 0.7789 0.1874 0.064 Uiso 1 1 calc R . .
C11 C 0.9151(9) 0.8555(4) 0.1135(6) 0.043(2) Uani 1 1 d . . .
H11 H 0.8995 0.8342 0.0575 0.052 Uiso 1 1 calc R . .
C12 C 1.0012(8) 0.9013(4) 0.1425(6) 0.040(2) Uani 1 1 d . . .
C13 C 1.0513(9) 0.9116(4) 0.0836(7) 0.049(3) Uani 1 1 d . . .
H13 H 1.0384 0.8887 0.0308 0.059 Uiso 1 1 calc R . .
C14 C 1.1250(11) 0.9589(5) 0.1050(8) 0.059(3) Uani 1 1 d . . .
H14 H 1.1628 0.9640 0.0662 0.071 Uiso 1 1 calc R . .
C15 C 1.1486(9) 1.0010(4) 0.1812(8) 0.050(3) Uani 1 1 d . . .
H15 H 1.1943 1.0312 0.1874 0.060 Uiso 1 1 calc R . .
C16 C 1.1003(9) 0.9923(4) 0.2390(7) 0.042(2) Uani 1 1 d . . .
C17 C 1.0302(8) 0.9420(4) 0.2254(6) 0.035(2) Uani 1 1 d . . .
C18 C 1.1881(14) 1.0817(5) 0.3365(11) 0.087(5) Uani 1 1 d . . .
H18A H 1.2868 1.0754 0.3700 0.130 Uiso 1 1 calc R . .
H18B H 1.1808 1.1017 0.3865 0.130 Uiso 1 1 calc R . .
H18C H 1.1451 1.0998 0.2675 0.130 Uiso 1 1 calc R . .
C19 C 0.9016(14) 1.1626(5) 0.2333(9) 0.083(4) Uani 1 1 d . . .
H19A H 0.9392 1.1748 0.1956 0.124 Uiso 1 1 calc R . .
H19B H 0.9721 1.1665 0.3126 0.124 Uiso 1 1 calc R . .
H19C H 0.8181 1.1819 0.2093 0.124 Uiso 1 1 calc R . .
C20 C 0.7821(12) 0.8415(4) 0.4044(7) 0.063(3) Uani 1 1 d . . .
H20A H 0.8263 0.8185 0.3839 0.095 Uiso 1 1 calc R . .
H20B H 0.6831 0.8453 0.3427 0.095 Uiso 1 1 calc R . .
H20C H 0.7906 0.8281 0.4677 0.095 Uiso 1 1 calc R . .
C21 C 0.8599(8) 0.8963(3) 0.4360(6) 0.035(2) Uani 1 1 d . . .
C22 C 0.6728(10) 1.0502(5) 0.4328(8) 0.061(3) Uani 1 1 d . . .
H22A H 0.6451 1.0173 0.4417 0.091 Uiso 1 1 calc R . .
H22B H 0.5898 1.0684 0.3737 0.091 Uiso 1 1 calc R . .
H22C H 0.7185 1.0691 0.5012 0.091 Uiso 1 1 calc R . .
C23 C 0.7673(8) 1.0442(3) 0.4064(6) 0.034(2) Uani 1 1 d . . .
C24 C 0.3815(15) 0.8542(9) 0.3779(13) 0.138(8) Uani 1 1 d . . .
H24A H 0.2823 0.8558 0.3130 0.165 Uiso 1 1 calc R . .
H24B H 0.3819 0.8495 0.4423 0.165 Uiso 1 1 calc R . .
C25 C 0.1894(17) 0.7970(7) 0.5687(17) 0.137(8) Uani 1 1 d . . .
H25A H 0.1499 0.8260 0.5818 0.164 Uiso 1 1 calc R . .
H25B H 0.2920 0.7976 0.6253 0.164 Uiso 1 1 calc R . .
Cl1 Cl 0.4568(5) 0.7946(2) 0.3639(4) 0.1256(17) Uani 1 1 d . . .
Cl2 Cl 0.4585(6) 0.9169(2) 0.3926(4) 0.1362(19) Uani 1 1 d . . .
Cl3 Cl 0.1508(6) 0.8031(2) 0.4376(5) 0.172(3) Uani 1 1 d . . .
Cl4 Cl 0.1189(6) 0.7391(2) 0.5828(6) 0.154(2) Uani 1 1 d . . .
F1 F 0.4963(5) 0.8390(3) 0.7413(5) 0.0655(17) Uani 1 1 d . . .
F2 F 0.5832(7) 0.8574(4) 0.6535(5) 0.104(3) Uani 1 1 d . . .
F3 F 0.6838(6) 0.7885(2) 0.8740(4) 0.0636(16) Uani 1 1 d . . .
F4 F 0.7014(7) 0.8786(3) 0.8358(6) 0.0784(19) Uani 1 1 d . . .
F5 F 0.7674(7) 0.8055(4) 0.7845(6) 0.102(3) Uani 1 1 d . . .
F6 F 0.5643(9) 0.7647(3) 0.6921(6) 0.105(3) Uani 1 1 d . . .
N1 N 0.6066(7) 0.9213(3) 0.0037(5) 0.043(2) Uani 1 1 d D . .
H101 H 0.660(9) 0.938(3) 0.070(4) 0.065 Uiso 1 1 d D . .
N2 N 0.8619(7) 0.8440(3) 0.1620(6) 0.0407(18) Uani 1 1 d D . .
H201 H 0.881(11) 0.872(2) 0.204(7) 0.061 Uiso 1 1 d D . .
O1 O 0.7635(6) 0.9995(2) 0.1529(4) 0.0432(16) Uani 1 1 d . . .
O2 O 0.8607(6) 1.1041(3) 0.2047(4) 0.0480(17) Uani 1 1 d . . .
O3 O 0.9902(6) 0.9337(2) 0.2848(4) 0.0384(14) Uani 1 1 d . . .
O4 O 1.1111(6) 1.0308(3) 0.3134(5) 0.0475(16) Uani 1 1 d . . .
O5 O 0.8383(5) 0.9268(2) 0.3583(4) 0.0338(13) Uani 1 1 d . . .
O6 O 0.9427(6) 0.9085(2) 0.5403(4) 0.0385(15) Uani 1 1 d . . .
O7 O 0.8845(5) 1.0266(2) 0.4825(4) 0.0344(14) Uani 1 1 d . . .
O8 O 0.7291(5) 1.0551(2) 0.3105(4) 0.0399(15) Uani 1 1 d . . .
P1 P 0.6322(3) 0.82254(11) 0.76187(19) 0.0453(6) Uani 1 1 d . . .
Yb1 Yb 0.93160(4) 1.011846(17) 0.34592(3) 0.03912(17) Uani 1 1 d . . .

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
C1 0.025(4) 0.075(7) 0.018(4) 0.001(4) 0.017(3) 0.012(4)
C2 0.027(4) 0.075(7) 0.015(4) 0.006(4) 0.012(3) 0.008(4)
C3 0.042(5) 0.079(8) 0.032(5) 0.013(5) 0.028(4) 0.008(5)
C4 0.053(6) 0.107(10) 0.029(5) 0.025(5) 0.028(5) 0.023(6)
C5 0.029(5) 0.118(10) 0.014(4) 0.007(5) 0.010(4) 0.017(5)
C6 0.017(4) 0.086(8) 0.012(3) -0.002(4) 0.006(3) 0.011(4)
C7 0.016(4) 0.109(9) 0.015(4) -0.008(5) 0.011(3) 0.005(5)
C8 0.024(4) 0.100(9) 0.036(5) -0.027(5) 0.020(4) -0.014(5)
C9 0.045(6) 0.090(8) 0.045(5) -0.019(5) 0.035(5) -0.025(5)
C10 0.066(7) 0.059(7) 0.042(5) -0.005(5) 0.036(5) -0.013(5)
C11 0.034(5) 0.068(7) 0.019(4) -0.007(4) 0.011(4) 0.010(4)
C12 0.027(4) 0.070(7) 0.024(4) 0.001(4) 0.016(4) 0.010(4)
C13 0.033(5) 0.086(8) 0.034(5) -0.002(5) 0.023(4) 0.008(5)
C14 0.051(6) 0.108(10) 0.044(5) 0.012(6) 0.042(5) 0.013(6)
C15 0.026(5) 0.081(8) 0.044(5) 0.007(5) 0.022(4) -0.001(4)
C16 0.025(4) 0.075(7) 0.022(4) 0.005(4) 0.012(3) 0.001(4)
C17 0.019(4) 0.055(6) 0.022(4) 0.004(4) 0.009(3) 0.003(4)
C18 0.099(10) 0.117(11) 0.085(9) -0.047(8) 0.076(8) -0.068(9)
C19 0.098(10) 0.074(9) 0.037(6) 0.002(5) 0.020(6) -0.018(7)
C20 0.070(7) 0.077(8) 0.027(5) -0.010(5) 0.020(5) -0.041(6)
C21 0.026(4) 0.053(6) 0.028(4) -0.012(4) 0.017(4) -0.011(4)
C22 0.041(6) 0.103(10) 0.039(5) 0.010(5) 0.024(5) 0.008(5)
C23 0.028(4) 0.043(6) 0.031(4) -0.003(4) 0.018(4) -0.003(4)
C24 0.057(9) 0.27(3) 0.080(10) -0.011(13) 0.037(8) 0.021(12)
C25 0.080(11) 0.133(16) 0.18(2) -0.065(14) 0.070(13) -0.044(10)
Cl1 0.121(3) 0.182(5) 0.098(3) 0.040(3) 0.079(3) 0.050(3)
Cl2 0.131(4) 0.198(6) 0.075(2) 0.040(3) 0.059(3) 0.042(4)
Cl3 0.141(4) 0.143(5) 0.119(4) 0.036(3) 0.019(3) -0.024(4)
Cl4 0.134(4) 0.125(4) 0.243(6) -0.059(4) 0.135(5) -0.048(3)
F1 0.034(3) 0.120(5) 0.051(3) 0.015(3) 0.030(3) 0.011(3)
F2 0.066(4) 0.206(9) 0.060(4) 0.064(5) 0.049(4) 0.038(5)
F3 0.068(4) 0.083(4) 0.049(3) 0.018(3) 0.039(3) 0.016(3)
F4 0.075(4) 0.078(5) 0.078(4) -0.015(4) 0.044(4) -0.018(4)
F5 0.066(4) 0.172(8) 0.102(5) 0.042(5) 0.069(4) 0.047(5)
F6 0.113(6) 0.138(7) 0.085(5) -0.058(5) 0.070(5) -0.034(5)
N1 0.022(3) 0.092(7) 0.021(3) -0.023(4) 0.015(3) -0.008(4)
N2 0.034(4) 0.062(6) 0.027(4) -0.009(3) 0.018(3) -0.003(4)
O1 0.035(3) 0.064(5) 0.016(3) -0.002(2) 0.008(2) -0.008(3)
O2 0.048(4) 0.074(5) 0.018(3) 0.003(3) 0.017(3) -0.006(3)
O3 0.029(3) 0.072(4) 0.018(3) -0.002(3) 0.017(2) -0.005(3)
O4 0.037(3) 0.083(5) 0.033(3) -0.012(3) 0.026(3) -0.018(3)
O5 0.027(3) 0.060(4) 0.016(2) -0.006(2) 0.013(2) -0.011(3)
O6 0.032(3) 0.061(4) 0.015(2) -0.003(2) 0.011(2) -0.013(3)
O7 0.019(3) 0.058(4) 0.018(3) -0.005(2) 0.007(2) -0.005(2)
O8 0.023(3) 0.073(5) 0.020(3) 0.006(3) 0.011(2) 0.007(3)
P1 0.0420(13) 0.0696(19) 0.0336(12) 0.0046(11) 0.0277(11) 0.0050(12)
Yb1 0.0341(2) 0.0594(3) 0.0195(2) -0.00373(17) 0.01385(16) -0.00820(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
C1 O1 1.375(10) . ?
C1 C6 1.457(10) . ?
C1 C2 1.563(14) . ?
C2 O2 1.404(9) . ?
C2 C3 1.451(12) . ?
C3 C4 1.439(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.467(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.525(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.490(8) . ?
C7 N1 1.410(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.560(14) . ?
C8 N1 1.632(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.414(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.504(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.249(11) . ?
C11 C12 1.458(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(12) . ?
C12 C17 1.512(12) . ?
C13 C14 1.433(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.489(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.312(13) . ?
C15 H15 0.9300 . ?
C16 O4 1.453(11) . ?
C16 C17 1.502(13) . ?
C17 O3 1.252(9) . ?
C18 O4 1.529(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O2 1.586(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.613(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O6 1.288(9) . ?
C21 O5 1.305(10) . ?
C22 C23 1.395(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O7 1.231(9) . ?
C23 O8 1.254(9) . ?
C23 Yb1 2.718(8) . ?
C24 Cl2 1.83(2) . ?
C24 Cl1 1.87(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 Cl3 1.74(2) . ?
C25 Cl4 1.803(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
F1 P1 1.496(6) . ?
F2 P1 1.638(7) . ?
F3 P1 1.662(6) . ?
F4 P1 1.721(7) . ?
F5 P1 1.480(6) . ?
F6 P1 1.738(8) . ?
N1 H101 0.897(10) . ?
N2 H201 0.898(10) . ?
O1 Yb1 2.343(5) . ?
O2 Yb1 2.984(6) . ?
O3 Yb1 2.505(6) . ?
O4 Yb1 2.486(6) . ?
O5 Yb1 2.541(6) . ?
O6 Yb1 2.533(6) 3_776 ?
O7 Yb1 2.367(5) 3_776 ?
O7 Yb1 2.454(5) . ?
O8 Yb1 2.389(6) . ?
Yb1 O7 2.367(5) 3_776 ?
Yb1 O6 2.533(6) 3_776 ?
Yb1 Yb1 3.9204(7) 3_776 ?

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 C1 C6 116.2(8) . . ?
O1 C1 C2 124.5(6) . . ?
C6 C1 C2 119.3(7) . . ?
O2 C2 C3 121.1(9) . . ?
O2 C2 C1 112.8(7) . . ?
C3 C2 C1 126.0(7) . . ?
C4 C3 C2 114.2(10) . . ?
C4 C3 H3 122.9 . . ?
C2 C3 H3 122.9 . . ?
C3 C4 C5 121.3(9) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 127.0(8) . . ?
C4 C5 H5 116.5 . . ?
C6 C5 H5 116.5 . . ?
C1 C6 C7 122.0(7) . . ?
C1 C6 C5 112.1(8) . . ?
C7 C6 C5 125.9(7) . . ?
N1 C7 C6 129.4(7) . . ?
N1 C7 H7 115.3 . . ?
C6 C7 H7 115.3 . . ?
C9 C8 N1 116.8(7) . . ?
C9 C8 H8A 108.1 . . ?
N1 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
N1 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9A 107.3 . . ?
C8 C9 H9A 107.3 . . ?
C10 C9 H9B 107.3 . . ?
C8 C9 H9B 107.3 . . ?
H9A C9 H9B 106.9 . . ?
C9 C10 N2 104.0(8) . . ?
C9 C10 H10A 111.0 . . ?
N2 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
N2 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
N2 C11 C12 121.7(8) . . ?
N2 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 117.8(8) . . ?
C13 C12 C17 115.2(9) . . ?
C11 C12 C17 126.7(8) . . ?
C12 C13 C14 118.0(9) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 C15 128.3(8) . . ?
C13 C14 H14 115.9 . . ?
C15 C14 H14 115.9 . . ?
C16 C15 C14 115.1(9) . . ?
C16 C15 H15 122.4 . . ?
C14 C15 H15 122.4 . . ?
C15 C16 O4 121.0(9) . . ?
C15 C16 C17 118.9(9) . . ?
O4 C16 C17 120.1(7) . . ?
O3 C17 C16 117.8(8) . . ?
O3 C17 C12 117.9(8) . . ?
C16 C17 C12 124.3(8) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 O5 122.0(7) . . ?
O6 C21 C20 117.2(7) . . ?
O5 C21 C20 120.8(6) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 125.1(8) . . ?
O7 C23 C22 114.6(8) . . ?
O8 C23 C22 120.3(8) . . ?
O7 C23 Yb1 64.5(4) . . ?
O8 C23 Yb1 61.5(4) . . ?
C22 C23 Yb1 167.9(7) . . ?
Cl2 C24 Cl1 122.2(9) . . ?
Cl2 C24 H24A 106.8 . . ?
Cl1 C24 H24A 106.8 . . ?
Cl2 C24 H24B 106.8 . . ?
Cl1 C24 H24B 106.8 . . ?
H24A C24 H24B 106.6 . . ?
Cl3 C25 Cl4 112.7(9) . . ?
Cl3 C25 H25A 109.1 . . ?
Cl4 C25 H25A 109.1 . . ?
Cl3 C25 H25B 109.1 . . ?
Cl4 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C7 N1 C8 131.4(6) . . ?
C7 N1 H101 100(7) . . ?
C8 N1 H101 128(7) . . ?
C11 N2 C10 123.5(8) . . ?
C11 N2 H201 103(7) . . ?
C10 N2 H201 132(7) . . ?
C1 O1 Yb1 127.2(5) . . ?
C2 O2 C19 115.9(7) . . ?
C2 O2 Yb1 110.9(5) . . ?
C19 O2 Yb1 133.0(5) . . ?
C17 O3 Yb1 115.0(6) . . ?
C16 O4 C18 123.1(7) . . ?
C16 O4 Yb1 108.7(5) . . ?
C18 O4 Yb1 125.9(6) . . ?
C21 O5 Yb1 137.9(5) . . ?
C21 O6 Yb1 136.8(6) . 3_776 ?
C23 O7 Yb1 160.9(5) . 3_776 ?
C23 O7 Yb1 88.6(5) . . ?
Yb1 O7 Yb1 108.8(2) 3_776 . ?
C23 O8 Yb1 91.0(5) . . ?
F5 P1 F1 178.6(4) . . ?
F5 P1 F2 94.7(4) . . ?
F1 P1 F2 86.7(3) . . ?
F5 P1 F3 85.4(4) . . ?
F1 P1 F3 93.2(3) . . ?
F2 P1 F3 178.5(5) . . ?
F5 P1 F4 94.8(5) . . ?
F1 P1 F4 85.3(4) . . ?
F2 P1 F4 84.8(5) . . ?
F3 P1 F4 93.7(3) . . ?
F5 P1 F6 85.1(5) . . ?
F1 P1 F6 94.7(4) . . ?
F2 P1 F6 97.5(5) . . ?
F3 P1 F6 84.0(4) . . ?
F4 P1 F6 177.7(4) . . ?
O1 Yb1 O7 145.2(2) . 3_776 ?
O1 Yb1 O8 78.8(2) . . ?
O7 Yb1 O8 125.31(18) 3_776 . ?
O1 Yb1 O7 127.3(2) . . ?
O7 Yb1 O7 71.2(2) 3_776 . ?
O8 Yb1 O7 54.16(17) . . ?
O1 Yb1 O4 88.2(2) . . ?
O7 Yb1 O4 88.4(2) 3_776 . ?
O8 Yb1 O4 135.3(2) . . ?
O7 Yb1 O4 141.06(18) . . ?
O1 Yb1 O3 69.4(2) . . ?
O7 Yb1 O3 77.10(18) 3_776 . ?
O8 Yb1 O3 139.79(19) . . ?
O7 Yb1 O3 133.23(19) . . ?
O4 Yb1 O3 68.8(2) . . ?
O1 Yb1 O6 131.37(19) . 3_776 ?
O7 Yb1 O6 80.77(18) 3_776 3_776 ?
O8 Yb1 O6 81.8(2) . 3_776 ?
O7 Yb1 O6 68.95(18) . 3_776 ?
O4 Yb1 O6 75.4(2) . 3_776 ?
O3 Yb1 O6 138.03(18) . 3_776 ?
O1 Yb1 O5 83.66(18) . . ?
O7 Yb1 O5 72.42(17) 3_776 . ?
O8 Yb1 O5 90.9(2) . . ?
O7 Yb1 O5 75.69(18) . . ?
O4 Yb1 O5 130.2(2) . . ?
O3 Yb1 O5 62.29(18) . . ?
O6 Yb1 O5 140.94(16) 3_776 . ?
O1 Yb1 C23 102.5(2) . . ?
O7 Yb1 C23 97.9(2) 3_776 . ?
O8 Yb1 C23 27.5(2) . . ?
O7 Yb1 C23 26.9(2) . . ?
O4 Yb1 C23 149.5(2) . . ?
O3 Yb1 C23 141.7(2) . . ?
O6 Yb1 C23 76.2(2) 3_776 . ?
O5 Yb1 C23 79.9(2) . . ?
O1 Yb1 O2 64.42(19) . . ?
O7 Yb1 O2 142.97(18) 3_776 . ?
O8 Yb1 O2 69.11(19) . . ?
O7 Yb1 O2 110.96(18) . . ?
O4 Yb1 O2 66.7(2) . . ?
O3 Yb1 O2 115.09(17) . . ?
O6 Yb1 O2 67.03(16) 3_776 . ?
O5 Yb1 O2 144.61(16) . . ?
C23 Yb1 O2 91.9(2) . . ?
O1 Yb1 Yb1 151.09(15) . 3_776 ?
O7 Yb1 Yb1 36.34(13) 3_776 3_776 ?
O8 Yb1 Yb1 88.99(12) . 3_776 ?
O7 Yb1 Yb1 34.85(12) . 3_776 ?
O4 Yb1 Yb1 118.03(13) . 3_776 ?
O3 Yb1 Yb1 107.10(12) . 3_776 ?
O6 Yb1 Yb1 71.24(12) 3_776 3_776 ?
O5 Yb1 Yb1 70.31(11) . 3_776 ?
C23 Yb1 Yb1 61.61(17) . 3_776 ?
O2 Yb1 Yb1 134.89(12) . 3_776 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H101 O1 0.897(10) 1.96(6) 2.763(9) 148(9) .
N2 H201 O3 0.898(10) 1.97(5) 2.800(10) 153(9) .

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.158
_database_code_depnum_ccdc_archive 'CCDC 872858'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zxy-5
#TrackingRef '5.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H41 Cl4 O20 Yb3'
_chemical_formula_weight         1310.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           ?
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.078(2)
_cell_length_b                   17.9366(12)
_cell_length_c                   17.3144(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.1970(10)
_cell_angle_gamma                90.00
_cell_volume                     9295.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4984
_exptl_absorpt_coefficient_mu    6.280
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2910
_exptl_absorpt_correction_T_max  0.3095
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29325
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.03
_reflns_number_total             9128
_reflns_number_gt                7555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.0535P)^2^+147.9809P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9128
_refine_ls_number_parameters     467
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.116
_refine_ls_shift/su_mean         0.005

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
C1 C -0.1490(3) 0.3573(5) -0.1438(5) 0.0316(18) Uani 1 1 d . . .
C2 C -0.1521(3) 0.2870(5) -0.1765(7) 0.043(2) Uani 1 1 d . . .
H2A H -0.1367 0.2478 -0.1409 0.080 Uiso 1 1 calc R . .
C3 C -0.1782(4) 0.2738(5) -0.2625(7) 0.052(3) Uani 1 1 d . . .
H3A H -0.1804 0.2259 -0.2845 0.080 Uiso 1 1 calc R . .
C4 C -0.2009(4) 0.3320(5) -0.3155(6) 0.048(2) Uani 1 1 d . . .
H4A H -0.2181 0.3233 -0.3733 0.080 Uiso 1 1 calc R . .
C5 C -0.1981(3) 0.4053(4) -0.2819(5) 0.0341(19) Uani 1 1 d . . .
C6 C -0.1721(3) 0.4176(4) -0.1953(5) 0.0269(17) Uani 1 1 d . . .
C7 C -0.2236(3) 0.4627(5) -0.3394(5) 0.036(2) Uani 1 1 d . . .
H7B H -0.2401 0.4489 -0.3960 0.043 Uiso 1 1 calc R . .
C8 C -0.1037(4) 0.3150(6) -0.0010(7) 0.064(3) Uani 1 1 d . . .
H8A H -0.0793 0.2959 -0.0114 0.080 Uiso 1 1 calc R . .
H8B H -0.1254 0.2763 -0.0108 0.080 Uiso 1 1 calc R . .
H8C H -0.0927 0.3318 0.0570 0.080 Uiso 1 1 calc R . .
C9 C -0.2227(3) 0.7737(4) -0.2960(5) 0.0270(17) Uani 1 1 d . . .
C10 C -0.2407(3) 0.8337(5) -0.3490(5) 0.036(2) Uani 1 1 d . . .
H10A H -0.2607 0.8262 -0.4056 0.080 Uiso 1 1 calc R . .
C11 C -0.2288(3) 0.9064(5) -0.3173(7) 0.047(2) Uani 1 1 d . . .
H11A H -0.2407 0.9470 -0.3532 0.080 Uiso 1 1 calc R . .
C12 C -0.1998(3) 0.9174(5) -0.2339(6) 0.043(2) Uani 1 1 d . . .
H12A H -0.1917 0.9657 -0.2137 0.080 Uiso 1 1 calc R . .
C13 C -0.1822(3) 0.8569(4) -0.1781(5) 0.0302(18) Uani 1 1 d . . .
C14 C -0.1930(2) 0.7834(4) -0.2092(5) 0.0232(15) Uani 1 1 d . . .
C15 C -0.1532(3) 0.8725(5) -0.0909(6) 0.043(2) Uani 1 1 d . . .
H15A H -0.1476 0.9227 -0.0767 0.051 Uiso 1 1 calc R . .
C16 C -0.2569(4) 0.6851(6) -0.4072(6) 0.061(3) Uani 1 1 d . . .
H16A H -0.2438 0.7087 -0.4409 0.080 Uiso 1 1 calc R . .
H16B H -0.2862 0.7051 -0.4224 0.080 Uiso 1 1 calc R . .
H16C H -0.2590 0.6324 -0.4176 0.080 Uiso 1 1 calc R . .
C17 C -0.0774(3) 0.6889(5) 0.1924(5) 0.036(2) Uani 1 1 d . . .
C18 C -0.0547(3) 0.7013(6) 0.2788(5) 0.049(3) Uani 1 1 d . . .
H18A H -0.0515 0.7497 0.3000 0.080 Uiso 1 1 calc R . .
C19 C -0.0365(4) 0.6424(7) 0.3342(6) 0.060(3) Uani 1 1 d . . .
H19A H -0.0213 0.6513 0.3924 0.080 Uiso 1 1 calc R . .
C20 C -0.0406(4) 0.5705(7) 0.3039(6) 0.057(3) Uani 1 1 d . . .
H20A H -0.0283 0.5314 0.3420 0.080 Uiso 1 1 calc R . .
C21 C -0.0634(3) 0.5554(5) 0.2153(5) 0.035(2) Uani 1 1 d . . .
C22 C -0.0812(3) 0.6152(5) 0.1590(5) 0.0283(18) Uani 1 1 d . . .
C23 C -0.0642(3) 0.4809(6) 0.1891(6) 0.043(2) Uani 1 1 d . . .
H23A H -0.0498 0.4460 0.2317 0.052 Uiso 1 1 calc R . .
C24 C -0.0948(4) 0.8176(6) 0.1629(7) 0.066(3) Uani 1 1 d . . .
H24A H -0.0643 0.8343 0.1845 0.080 Uiso 1 1 calc R . .
H24B H -0.1044 0.8185 0.2079 0.080 Uiso 1 1 calc R . .
H24C H -0.1134 0.8500 0.1175 0.080 Uiso 1 1 calc R . .
Cl1 Cl -0.18538(7) 0.44950(12) 0.02964(12) 0.0353(5) Uani 1 1 d . . .
Cl2 Cl 0.27694(7) 0.37496(11) 0.05983(13) 0.0333(4) Uani 1 1 d . . .
Cl3 Cl 0.01773(7) 0.37895(12) 0.08215(14) 0.0363(5) Uani 1 1 d . . .
Cl4 Cl -0.180(2) 0.096(3) -0.148(4) 0.0765(12) Uani 0.058(7) 1 d P . .
Yb1 Yb -0.189933(11) 0.601816(17) -0.206468(19) 0.02224(10) Uani 1 1 d . . .
Yb2 Yb -0.133466(11) 0.701002(18) -0.02061(2) 0.02444(10) Uani 1 1 d . . .
Yb3 Yb -0.126456(11) 0.508481(18) -0.016947(19) 0.02312(10) Uani 1 1 d . . .
O1 O -0.1240(2) 0.3759(3) -0.0574(4) 0.0382(14) Uani 1 1 d . . .
O2 O -0.16708(19) 0.4846(3) -0.1586(3) 0.0280(12) Uani 1 1 d . . .
O3 O -0.2298(2) 0.6988(3) -0.3193(3) 0.0359(14) Uani 1 1 d . . .
O4 O -0.17661(18) 0.7225(3) -0.1622(3) 0.0278(12) Uani 1 1 d . . .
O5 O -0.0980(2) 0.7426(3) 0.1308(4) 0.0438(16) Uani 1 1 d . . .
O6 O -0.1039(2) 0.6075(3) 0.0749(3) 0.0317(13) Uani 1 1 d . . .
O7 O -0.11801(17) 0.6089(3) -0.0962(3) 0.0236(11) Uani 1 1 d . . .
H7A H -0.0967 0.6189 -0.1099 0.080 Uiso 1 1 d R . .
O8 O -0.18175(17) 0.5985(3) -0.0683(3) 0.0214(11) Uani 1 1 d . . .
H8D H -0.2040 0.5872 -0.0581 0.080 Uiso 1 1 d R . .
O9 O -0.1477(2) 0.6121(3) -0.2837(4) 0.0383(14) Uani 1 1 d . . .
H9A H -0.1212 0.5947 -0.2633 0.046 Uiso 1 1 d R . .
H9B H -0.1586 0.6331 -0.3323 0.046 Uiso 1 1 d R . .
O10 O -0.26215(19) 0.6006(3) -0.2221(4) 0.0340(13) Uani 1 1 d . . .
H10C H -0.2832 0.5904 -0.2634 0.080 Uiso 1 1 d R . .
H10B H -0.2730 0.5963 -0.1856 0.080 Uiso 1 1 d R . .
O11 O -0.0643(2) 0.7344(3) -0.0071(4) 0.0427(15) Uani 1 1 d . . .
H11B H -0.0537 0.7397 -0.0441 0.080 Uiso 1 1 d R . .
H11C H -0.0438 0.7261 0.0417 0.080 Uiso 1 1 d R . .
O12 O -0.1946(2) 0.7333(3) 0.0007(4) 0.0408(15) Uani 1 1 d . . .
H12B H -0.2146 0.7018 -0.0040 0.080 Uiso 1 1 d R . .
H12C H -0.2019 0.7736 0.0167 0.080 Uiso 1 1 d R . .
O13 O -0.0567(2) 0.4933(3) -0.0128(4) 0.0405(15) Uani 1 1 d . . .
H13B H -0.0595 0.4950 -0.0641 0.080 Uiso 1 1 d R . .
H13A H -0.0417 0.5302 0.0145 0.080 Uiso 1 1 d R . .
O16 O -0.0819(2) 0.4577(3) 0.1158(4) 0.0409(15) Uani 1 1 d . . .
O17 O -0.1351(2) 0.8283(3) -0.0327(4) 0.0409(15) Uani 1 1 d . . .
O18 O -0.2260(2) 0.5274(3) -0.3219(3) 0.0337(13) Uani 1 1 d . . .
O19 O -0.1119(9) 0.7275(16) -0.2902(18) 0.294(12) Uani 1 1 d U . .
O20 O 0.0188(4) 0.1406(7) -0.0614(9) 0.136(5) Uani 1 1 d DU . .
O21 O -0.3535(10) 0.6049(16) -0.578(2) 0.315(15) Uani 1 1 d U . .
O22 O -0.0392(13) 0.155(3) 0.016(3) 0.51(3) Uani 1 1 d DU . .
Cl4' Cl -0.14731(12) 0.09423(18) -0.1168(2) 0.0765(12) Uani 0.942(7) 1 d P . .

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
C1 0.031(5) 0.030(4) 0.038(4) -0.001(3) 0.018(4) 0.000(3)
C2 0.043(6) 0.024(4) 0.065(6) 0.002(4) 0.025(5) 0.005(4)
C3 0.062(7) 0.020(4) 0.078(7) -0.015(5) 0.032(6) -0.008(4)
C4 0.060(7) 0.043(6) 0.040(5) -0.020(4) 0.020(5) -0.012(5)
C5 0.043(5) 0.029(4) 0.034(4) -0.007(3) 0.020(4) -0.005(4)
C6 0.036(5) 0.019(4) 0.027(4) -0.005(3) 0.015(3) 0.000(3)
C7 0.036(5) 0.041(5) 0.030(4) 0.000(4) 0.014(4) -0.005(4)
C8 0.092(9) 0.036(5) 0.049(6) 0.010(5) 0.015(6) 0.022(6)
C9 0.027(4) 0.028(4) 0.031(4) 0.005(3) 0.017(3) 0.002(3)
C10 0.040(5) 0.042(5) 0.028(4) 0.009(4) 0.015(4) 0.006(4)
C11 0.051(6) 0.033(5) 0.054(6) 0.016(4) 0.019(5) 0.014(4)
C12 0.049(6) 0.029(4) 0.053(6) 0.006(4) 0.022(5) 0.002(4)
C13 0.029(4) 0.021(4) 0.040(4) 0.002(3) 0.014(4) 0.003(3)
C14 0.019(4) 0.026(4) 0.027(4) 0.009(3) 0.012(3) 0.007(3)
C15 0.044(6) 0.032(5) 0.047(5) -0.003(4) 0.014(4) -0.002(4)
C16 0.092(9) 0.044(6) 0.032(5) 0.006(4) 0.012(5) 0.007(6)
C17 0.033(5) 0.048(5) 0.022(4) 0.003(4) 0.007(3) 0.000(4)
C18 0.052(6) 0.068(7) 0.023(4) -0.013(4) 0.009(4) -0.007(5)
C19 0.055(7) 0.087(9) 0.024(5) -0.007(5) 0.001(4) 0.004(6)
C20 0.051(6) 0.082(8) 0.027(5) 0.016(5) 0.007(4) 0.013(6)
C21 0.029(5) 0.053(6) 0.025(4) 0.009(4) 0.011(3) 0.006(4)
C22 0.028(4) 0.039(5) 0.017(3) -0.004(3) 0.008(3) -0.006(3)
C23 0.037(5) 0.049(6) 0.035(5) 0.011(4) 0.008(4) 0.004(4)
C24 0.098(10) 0.052(6) 0.040(6) -0.018(5) 0.023(6) -0.011(6)
Cl1 0.0359(11) 0.0438(12) 0.0288(10) 0.0068(8) 0.0162(8) 0.0004(9)
Cl2 0.0349(11) 0.0340(10) 0.0349(10) -0.0043(8) 0.0184(9) 0.0036(9)
Cl3 0.0304(11) 0.0397(11) 0.0409(11) 0.0102(9) 0.0172(9) 0.0080(9)
Cl4 0.058(2) 0.0559(19) 0.084(2) 0.0129(16) -0.0002(18) -0.0047(15)
Yb1 0.02587(19) 0.02297(17) 0.01694(16) 0.00010(12) 0.00822(13) 0.00306(13)
Yb2 0.02644(19) 0.02258(18) 0.02241(17) -0.00260(12) 0.00859(14) 0.00133(13)
Yb3 0.02530(19) 0.02326(17) 0.01988(16) 0.00305(12) 0.00873(13) 0.00442(13)
O1 0.044(4) 0.033(3) 0.041(3) 0.007(3) 0.020(3) 0.009(3)
O2 0.039(3) 0.024(3) 0.021(3) -0.004(2) 0.013(2) 0.004(2)
O3 0.044(4) 0.035(3) 0.026(3) 0.003(2) 0.012(3) 0.002(3)
O4 0.034(3) 0.019(3) 0.028(3) 0.003(2) 0.010(2) 0.005(2)
O5 0.055(4) 0.037(3) 0.038(3) -0.010(3) 0.018(3) -0.001(3)
O6 0.036(3) 0.036(3) 0.018(3) 0.003(2) 0.006(2) 0.003(2)
O7 0.023(3) 0.025(3) 0.021(2) 0.003(2) 0.007(2) 0.004(2)
O8 0.022(3) 0.023(3) 0.022(2) 0.000(2) 0.011(2) 0.002(2)
O9 0.035(3) 0.056(4) 0.023(3) -0.002(3) 0.011(3) 0.002(3)
O10 0.030(3) 0.045(4) 0.028(3) -0.006(2) 0.013(2) 0.001(3)
O11 0.030(3) 0.045(4) 0.054(4) -0.007(3) 0.018(3) -0.002(3)
O12 0.040(4) 0.032(3) 0.061(4) -0.018(3) 0.031(3) -0.003(3)
O13 0.031(3) 0.042(4) 0.051(4) 0.017(3) 0.021(3) 0.012(3)
O16 0.041(4) 0.040(3) 0.034(3) 0.015(3) 0.009(3) 0.008(3)
O17 0.044(4) 0.030(3) 0.040(3) -0.004(3) 0.010(3) 0.000(3)
O18 0.046(4) 0.031(3) 0.025(3) -0.004(2) 0.016(3) -0.003(3)
O19 0.294(15) 0.339(15) 0.277(15) -0.021(9) 0.149(10) 0.003(9)
O20 0.120(8) 0.118(7) 0.167(9) -0.029(7) 0.058(6) -0.053(6)
O21 0.291(17) 0.357(17) 0.304(17) -0.004(9) 0.134(11) -0.017(9)
O22 0.50(3) 0.49(3) 0.53(3) -0.005(10) 0.216(14) 0.008(10)
Cl4' 0.058(2) 0.0559(19) 0.084(2) 0.0129(16) -0.0002(18) -0.0047(15)

_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
C1 C2 1.368(12) . ?
C1 C6 1.403(11) . ?
C1 O1 1.408(10) . ?
C2 C3 1.387(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.424(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(11) . ?
C5 C7 1.432(12) . ?
C6 O2 1.337(9) . ?
C7 O18 1.210(10) . ?
C7 H7B 0.9300 . ?
C8 O1 1.428(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.374(11) . ?
C9 O3 1.394(9) . ?
C9 C14 1.413(10) . ?
C10 C11 1.404(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.366(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.404(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.410(11) . ?
C13 C15 1.430(12) . ?
C14 O4 1.333(9) . ?
C15 O17 1.221(11) . ?
C15 H15A 0.9300 . ?
C16 O3 1.419(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.377(11) . ?
C17 O5 1.382(10) . ?
C17 C22 1.428(12) . ?
C18 C19 1.381(15) . ?
C18 H18A 0.9300 . ?
C19 C20 1.376(17) . ?
C19 H19A 0.9300 . ?
C20 C21 1.417(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.399(11) . ?
C21 C23 1.407(13) . ?
C22 O6 1.332(9) . ?
C23 O16 1.222(11) . ?
C23 H23A 0.9300 . ?
C24 O5 1.442(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cl1 Yb3 2.628(2) . ?
Cl4 Cl4' 0.98(6) . ?
Yb1 O2 2.268(5) . ?
Yb1 O18 2.273(5) . ?
Yb1 O4 2.275(5) . ?
Yb1 O10 2.287(6) . ?
Yb1 O8 2.292(5) . ?
Yb1 O9 2.317(6) . ?
Yb1 O7 2.335(5) . ?
Yb1 O3 2.528(5) . ?
Yb1 Yb2 3.4484(5) . ?
Yb1 Yb3 3.4803(5) . ?
Yb2 O6 2.264(5) . ?
Yb2 O11 2.278(6) . ?
Yb2 O12 2.280(6) . ?
Yb2 O4 2.283(5) . ?
Yb2 O17 2.291(6) . ?
Yb2 O7 2.297(5) . ?
Yb2 O8 2.344(5) . ?
Yb2 O5 2.487(6) . ?
Yb2 Yb3 3.4597(5) . ?
Yb2 H11C 2.7285 . ?
Yb3 O2 2.280(5) . ?
Yb3 O6 2.286(5) . ?
Yb3 O13 2.294(6) . ?
Yb3 O8 2.314(5) . ?
Yb3 O16 2.324(6) . ?
Yb3 O7 2.351(5) . ?
Yb3 O1 2.490(6) . ?
Yb3 H8D 2.7424 . ?
Yb3 H13B 2.6758 . ?
Yb3 H13A 2.6481 . ?
O7 H7A 0.8530 . ?
O8 H8D 0.8501 . ?
O9 H9A 0.8526 . ?
O9 H9B 0.8496 . ?
O10 H10C 0.7782 . ?
O10 H10B 0.8528 . ?
O11 H11B 0.8562 . ?
O11 H11C 0.8433 . ?
O12 H12B 0.8466 . ?
O12 H12C 0.8455 . ?
O13 H13B 0.8519 . ?
O13 H13A 0.8420 . ?

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
C2 C1 C6 121.5(8) . . ?
C2 C1 O1 124.4(8) . . ?
C6 C1 O1 114.0(7) . . ?
C1 C2 C3 120.3(9) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 120.2(9) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 119.3(8) . . ?
C6 C5 C7 123.1(7) . . ?
C4 C5 C7 117.6(8) . . ?
O2 C6 C5 123.3(7) . . ?
O2 C6 C1 117.9(7) . . ?
C5 C6 C1 118.8(7) . . ?
O18 C7 C5 126.7(8) . . ?
O18 C7 H7B 116.6 . . ?
C5 C7 H7B 116.6 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 O3 126.1(7) . . ?
C10 C9 C14 121.4(7) . . ?
O3 C9 C14 112.5(6) . . ?
C9 C10 C11 119.8(8) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 120.9(9) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 C14 119.8(8) . . ?
C12 C13 C15 118.0(8) . . ?
C14 C13 C15 122.2(7) . . ?
O4 C14 C13 124.2(7) . . ?
O4 C14 C9 117.8(7) . . ?
C13 C14 C9 118.0(7) . . ?
O17 C15 C13 128.1(8) . . ?
O17 C15 H15A 116.0 . . ?
C13 C15 H15A 116.0 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 O5 126.0(9) . . ?
C18 C17 C22 120.2(8) . . ?
O5 C17 C22 113.8(7) . . ?
C17 C18 C19 120.4(10) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 120.6(9) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 120.8(9) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C23 123.9(8) . . ?
C22 C21 C20 118.6(9) . . ?
C23 C21 C20 117.3(8) . . ?
O6 C22 C21 123.8(7) . . ?
O6 C22 C17 116.8(7) . . ?
C21 C22 C17 119.3(7) . . ?
O16 C23 C21 126.4(8) . . ?
O16 C23 H23A 116.8 . . ?
C21 C23 H23A 116.8 . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 Yb1 O18 75.26(19) . . ?
O2 Yb1 O4 140.51(19) . . ?
O18 Yb1 O4 143.94(19) . . ?
O2 Yb1 O10 101.7(2) . . ?
O18 Yb1 O10 76.1(2) . . ?
O4 Yb1 O10 95.3(2) . . ?
O2 Yb1 O8 73.82(17) . . ?
O18 Yb1 O8 133.42(19) . . ?
O4 Yb1 O8 75.71(18) . . ?
O10 Yb1 O8 77.07(19) . . ?
O2 Yb1 O9 95.5(2) . . ?
O18 Yb1 O9 76.0(2) . . ?
O4 Yb1 O9 92.4(2) . . ?
O10 Yb1 O9 142.1(2) . . ?
O8 Yb1 O9 140.61(19) . . ?
O2 Yb1 O7 71.72(18) . . ?
O18 Yb1 O7 136.13(19) . . ?
O4 Yb1 O7 71.90(18) . . ?
O10 Yb1 O7 138.27(19) . . ?
O8 Yb1 O7 61.40(18) . . ?
O9 Yb1 O7 79.22(19) . . ?
O2 Yb1 O3 154.58(18) . . ?
O18 Yb1 O3 79.5(2) . . ?
O4 Yb1 O3 64.46(18) . . ?
O10 Yb1 O3 74.9(2) . . ?
O8 Yb1 O3 128.04(18) . . ?
O9 Yb1 O3 75.1(2) . . ?
O7 Yb1 O3 127.57(18) . . ?
O2 Yb1 Yb2 99.99(13) . . ?
O18 Yb1 Yb2 175.05(14) . . ?
O4 Yb1 Yb2 40.94(13) . . ?
O10 Yb1 Yb2 103.82(14) . . ?
O8 Yb1 Yb2 42.51(12) . . ?
O9 Yb1 Yb2 106.12(14) . . ?
O7 Yb1 Yb2 41.46(12) . . ?
O3 Yb1 Yb2 105.29(13) . . ?
O2 Yb1 Yb3 40.21(13) . . ?
O18 Yb1 Yb3 115.26(14) . . ?
O4 Yb1 Yb3 100.78(13) . . ?
O10 Yb1 Yb3 106.69(14) . . ?
O8 Yb1 Yb3 41.16(12) . . ?
O9 Yb1 Yb3 108.22(15) . . ?
O7 Yb1 Yb3 42.22(12) . . ?
O3 Yb1 Yb3 165.19(13) . . ?
Yb2 Yb1 Yb3 59.909(10) . . ?
O6 Yb2 O11 91.0(2) . . ?
O6 Yb2 O12 102.0(2) . . ?
O11 Yb2 O12 146.9(2) . . ?
O6 Yb2 O4 141.89(19) . . ?
O11 Yb2 O4 101.9(2) . . ?
O12 Yb2 O4 86.5(2) . . ?
O6 Yb2 O17 142.3(2) . . ?
O11 Yb2 O17 74.4(2) . . ?
O12 Yb2 O17 76.9(2) . . ?
O4 Yb2 O17 75.8(2) . . ?
O6 Yb2 O7 75.59(19) . . ?
O11 Yb2 O7 77.9(2) . . ?
O12 Yb2 O7 134.6(2) . . ?
O4 Yb2 O7 72.46(17) . . ?
O17 Yb2 O7 131.8(2) . . ?
O6 Yb2 O8 72.13(18) . . ?
O11 Yb2 O8 138.28(19) . . ?
O12 Yb2 O8 74.78(19) . . ?
O4 Yb2 O8 74.55(18) . . ?
O17 Yb2 O8 139.82(19) . . ?
O7 Yb2 O8 61.20(18) . . ?
O6 Yb2 O5 65.8(2) . . ?
O11 Yb2 O5 79.1(2) . . ?
O12 Yb2 O5 78.9(2) . . ?
O4 Yb2 O5 151.59(19) . . ?
O17 Yb2 O5 77.3(2) . . ?
O7 Yb2 O5 134.16(19) . . ?
O8 Yb2 O5 123.49(19) . . ?
O6 Yb2 Yb1 101.13(14) . . ?
O11 Yb2 Yb1 110.64(16) . . ?
O12 Yb2 Yb1 96.68(15) . . ?
O4 Yb2 Yb1 40.76(13) . . ?
O17 Yb2 Yb1 116.52(15) . . ?
O7 Yb2 Yb1 42.31(12) . . ?
O8 Yb2 Yb1 41.36(12) . . ?
O5 Yb2 Yb1 164.47(15) . . ?
O6 Yb2 Yb3 40.74(13) . . ?
O11 Yb2 Yb3 101.78(15) . . ?
O12 Yb2 Yb3 107.91(15) . . ?
O4 Yb2 Yb3 101.21(13) . . ?
O17 Yb2 Yb3 174.28(17) . . ?
O7 Yb2 Yb3 42.50(12) . . ?
O8 Yb2 Yb3 41.70(12) . . ?
O5 Yb2 Yb3 106.40(15) . . ?
Yb1 Yb2 Yb3 60.503(9) . . ?
O6 Yb2 H11C 77.0 . . ?
O11 Yb2 H11C 16.4 . . ?
O12 Yb2 H11C 141.7 . . ?
O4 Yb2 H11C 118.3 . . ?
O17 Yb2 H11C 81.4 . . ?
O7 Yb2 H11C 82.9 . . ?
O8 Yb2 H11C 137.1 . . ?
O5 Yb2 H11C 65.6 . . ?
Yb1 Yb2 H11C 121.3 . . ?
Yb3 Yb2 H11C 96.0 . . ?
O2 Yb3 O6 139.66(18) . . ?
O2 Yb3 O13 97.8(2) . . ?
O6 Yb3 O13 92.5(2) . . ?
O2 Yb3 O8 73.17(18) . . ?
O6 Yb3 O8 72.29(18) . . ?
O13 Yb3 O8 135.61(19) . . ?
O2 Yb3 O16 145.7(2) . . ?
O6 Yb3 O16 74.6(2) . . ?
O13 Yb3 O16 73.6(2) . . ?
O8 Yb3 O16 135.8(2) . . ?
O2 Yb3 O7 71.21(18) . . ?
O6 Yb3 O7 74.12(18) . . ?
O13 Yb3 O7 75.00(19) . . ?
O8 Yb3 O7 60.84(18) . . ?
O16 Yb3 O7 134.0(2) . . ?
O2 Yb3 O1 66.00(19) . . ?
O6 Yb3 O1 153.78(19) . . ?
O13 Yb3 O1 75.1(2) . . ?
O8 Yb3 O1 132.34(19) . . ?
O16 Yb3 O1 79.7(2) . . ?
O7 Yb3 O1 122.74(18) . . ?
O2 Yb3 Cl1 94.61(15) . . ?
O6 Yb3 Cl1 99.45(16) . . ?
O13 Yb3 Cl1 144.12(15) . . ?
O8 Yb3 Cl1 80.23(13) . . ?
O16 Yb3 Cl1 77.24(17) . . ?
O7 Yb3 Cl1 140.82(13) . . ?
O1 Yb3 Cl1 79.61(15) . . ?
O2 Yb3 Yb2 99.40(13) . . ?
O6 Yb3 Yb2 40.27(13) . . ?
O13 Yb3 Yb2 100.22(15) . . ?
O8 Yb3 Yb2 42.36(12) . . ?
O16 Yb3 Yb2 114.75(16) . . ?
O7 Yb3 Yb2 41.30(12) . . ?
O1 Yb3 Yb2 163.33(14) . . ?
Cl1 Yb3 Yb2 110.77(5) . . ?
O2 Yb3 Yb1 39.94(13) . . ?
O6 Yb3 Yb1 99.75(13) . . ?
O13 Yb3 Yb1 106.34(15) . . ?
O8 Yb3 Yb1 40.68(12) . . ?
O16 Yb3 Yb1 174.32(16) . . ?
O7 Yb3 Yb1 41.87(12) . . ?
O1 Yb3 Yb1 105.86(14) . . ?
Cl1 Yb3 Yb1 104.74(5) . . ?
Yb2 Yb3 Yb1 59.588(9) . . ?
O2 Yb3 H8D 76.1 . . ?
O6 Yb3 H8D 76.9 . . ?
O13 Yb3 H8D 152.4 . . ?
O8 Yb3 H8D 16.8 . . ?
O16 Yb3 H8D 126.0 . . ?
O7 Yb3 H8D 77.5 . . ?
O1 Yb3 H8D 123.9 . . ?
Cl1 Yb3 H8D 63.5 . . ?
Yb2 Yb3 H8D 55.5 . . ?
Yb1 Yb3 H8D 52.1 . . ?
O2 Yb3 H13B 80.8 . . ?
O6 Yb3 H13B 102.4 . . ?
O13 Yb3 H13B 17.7 . . ?
O8 Yb3 H13B 124.6 . . ?
O16 Yb3 H13B 90.5 . . ?
O7 Yb3 H13B 64.7 . . ?
O1 Yb3 H13B 72.4 . . ?
Cl1 Yb3 H13B 151.0 . . ?
Yb2 Yb3 H13B 98.2 . . ?
Yb1 Yb3 H13B 90.1 . . ?
H8D Yb3 H13B 140.4 . . ?
O2 Yb3 H13A 109.7 . . ?
O6 Yb3 H13A 74.9 . . ?
O13 Yb3 H13A 17.8 . . ?
O8 Yb3 H13A 124.8 . . ?
O16 Yb3 H13A 71.6 . . ?
O7 Yb3 H13A 68.2 . . ?
O1 Yb3 H13A 92.3 . . ?
Cl1 Yb3 H13A 148.8 . . ?
Yb2 Yb3 H13A 85.0 . . ?
Yb1 Yb3 H13A 106.5 . . ?
H8D Yb3 H13A 140.2 . . ?
H13B Yb3 H13A 30.1 . . ?
C1 O1 C8 115.9(7) . . ?
C1 O1 Yb3 116.8(5) . . ?
C8 O1 Yb3 126.9(6) . . ?
C6 O2 Yb1 134.9(5) . . ?
C6 O2 Yb3 125.2(5) . . ?
Yb1 O2 Yb3 99.85(19) . . ?
C9 O3 C16 115.4(6) . . ?
C9 O3 Yb1 118.1(4) . . ?
C16 O3 Yb1 126.4(5) . . ?
C14 O4 Yb1 127.2(5) . . ?
C14 O4 Yb2 134.4(5) . . ?
Yb1 O4 Yb2 98.30(19) . . ?
C17 O5 C24 114.9(7) . . ?
C17 O5 Yb2 117.4(5) . . ?
C24 O5 Yb2 127.6(6) . . ?
C22 O6 Yb2 126.1(5) . . ?
C22 O6 Yb3 134.9(5) . . ?
Yb2 O6 Yb3 99.0(2) . . ?
Yb2 O7 Yb1 96.22(19) . . ?
Yb2 O7 Yb3 96.20(19) . . ?
Yb1 O7 Yb3 95.91(19) . . ?
Yb2 O7 H7A 114.7 . . ?
Yb1 O7 H7A 117.3 . . ?
Yb3 O7 H7A 129.9 . . ?
Yb1 O8 Yb3 98.16(18) . . ?
Yb1 O8 Yb2 96.13(18) . . ?
Yb3 O8 Yb2 95.94(18) . . ?
Yb1 O8 H8D 119.6 . . ?
Yb3 O8 H8D 111.5 . . ?
Yb2 O8 H8D 129.3 . . ?
Yb1 O9 H9A 119.9 . . ?
Yb1 O9 H9B 120.0 . . ?
H9A O9 H9B 120.1 . . ?
Yb1 O10 H10C 126.2 . . ?
Yb1 O10 H10B 131.4 . . ?
H10C O10 H10B 99.6 . . ?
Yb2 O11 H11B 131.8 . . ?
Yb2 O11 H11C 113.7 . . ?
H11B O11 H11C 110.9 . . ?
Yb2 O12 H12B 121.7 . . ?
Yb2 O12 H12C 131.7 . . ?
H12B O12 H12C 106.5 . . ?
Yb3 O13 H13B 107.4 . . ?
Yb3 O13 H13A 105.6 . . ?
H13B O13 H13A 109.6 . . ?
C23 O16 Yb3 135.7(6) . . ?
C15 O17 Yb2 135.0(6) . . ?
C7 O18 Yb1 135.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.909
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.203

_database_code_depnum_ccdc_archive 'CCDC 872859'