# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Dongmei Cui'
_publ_contact_author_address     
;
1State Key Laboratory of Polymer Physics and Chemistry
Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
Renmin Street 5625#
Changchun
Jilin
130022
CHINA
;

_publ_contact_author_email       DMCUI@CIAC.JL.CN
loop_
_publ_author_name
'Dongmei Cui.'
'Xuesi Chen.'
'Zhongbao Jian.'
'Xinli Liu.'
'Tao Tang.'
;
Wei Zhao
;

# Attachment 'complexes_2a_2b_and_3a.cif'

data_complex2a
_database_code_depnum_ccdc_archive 'CCDC 743596'
#TrackingRef 'complexes_2a_2b_and_3a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H68 Cl5 Li N2 O2 Y2'
_chemical_formula_weight         1079.00

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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.3695(16)
_cell_length_b                   13.2414(10)
_cell_length_c                   18.2197(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6180(10)
_cell_angle_gamma                90.00
_cell_volume                     5097.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    186.5
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_T_max  0.6413
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      186.5
_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            14090
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.06
_reflns_number_total             5043
_reflns_number_gt                3808
_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^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5043
_refine_ls_number_parameters     271
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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 0.3912(2) 0.8386(3) 0.9747(2) 0.0352(9) Uani 1 1 d . . .
C2 C 0.3522(2) 0.8865(3) 1.0192(2) 0.0481(12) Uani 1 1 d . . .
H2 H 0.3099 0.8980 1.0006 0.058 Uiso 1 1 calc R . .
C3 C 0.3761(3) 0.9170(4) 1.0910(3) 0.0570(14) Uani 1 1 d . . .
H3 H 0.3494 0.9478 1.1201 0.068 Uiso 1 1 calc R . .
C4 C 0.4384(3) 0.9021(3) 1.1191(2) 0.0509(13) Uani 1 1 d . . .
H4 H 0.4545 0.9244 1.1666 0.061 Uiso 1 1 calc R . .
C5 C 0.4771(2) 0.8539(3) 1.0765(2) 0.0434(11) Uani 1 1 d . . .
H5 H 0.5193 0.8427 1.0959 0.052 Uiso 1 1 calc R . .
C6 C 0.45427(19) 0.8214(3) 1.0043(2) 0.0326(9) Uani 1 1 d . . .
C7 C 0.36591(18) 0.8069(3) 0.8986(2) 0.0308(9) Uani 1 1 d . . .
C8 C 0.33594(18) 0.7128(3) 0.8780(2) 0.0329(9) Uani 1 1 d . . .
C9 C 0.31902(17) 0.7137(3) 0.7998(2) 0.0332(9) Uani 1 1 d . . .
C10 C 0.33729(18) 0.8080(3) 0.7724(2) 0.0316(9) Uani 1 1 d . . .
C11 C 0.36517(18) 0.8663(3) 0.8332(2) 0.0325(9) Uani 1 1 d . . .
C12 C 0.3850(2) 0.9749(3) 0.8318(3) 0.0416(10) Uani 1 1 d . . .
H12A H 0.4048 0.9869 0.7886 0.062 Uiso 1 1 calc R . .
H12B H 0.4144 0.9897 0.8756 0.062 Uiso 1 1 calc R . .
H12C H 0.3485 1.0175 0.8302 0.062 Uiso 1 1 calc R . .
C13 C 0.3237(2) 0.8442(4) 0.6936(2) 0.0442(11) Uani 1 1 d . . .
H13A H 0.2869 0.8866 0.6876 0.066 Uiso 1 1 calc R . .
H13B H 0.3162 0.7872 0.6609 0.066 Uiso 1 1 calc R . .
H13C H 0.3593 0.8819 0.6818 0.066 Uiso 1 1 calc R . .
C14 C 0.2853(2) 0.6286(3) 0.7544(3) 0.0458(11) Uani 1 1 d . . .
H14A H 0.3036 0.5652 0.7718 0.069 Uiso 1 1 calc R . .
H14B H 0.2897 0.6374 0.7031 0.069 Uiso 1 1 calc R . .
H14C H 0.2412 0.6293 0.7595 0.069 Uiso 1 1 calc R . .
C15 C 0.3194(2) 0.6342(3) 0.9304(2) 0.0452(11) Uani 1 1 d . . .
H15A H 0.3519 0.6311 0.9728 0.068 Uiso 1 1 calc R . .
H15B H 0.3159 0.5697 0.9060 0.068 Uiso 1 1 calc R . .
H15C H 0.2798 0.6510 0.9461 0.068 Uiso 1 1 calc R . .
C16 C 0.5218(2) 0.6759(3) 0.9977(2) 0.0438(11) Uani 1 1 d . . .
H16A H 0.5448 0.6932 1.0454 0.066 Uiso 1 1 calc R . .
H16B H 0.5497 0.6431 0.9685 0.066 Uiso 1 1 calc R . .
H16C H 0.4877 0.6312 1.0040 0.066 Uiso 1 1 calc R . .
C17 C 0.54849(19) 0.8383(3) 0.9479(2) 0.0409(10) Uani 1 1 d . . .
H17A H 0.5316 0.8978 0.9221 0.061 Uiso 1 1 calc R . .
H17B H 0.5763 0.8045 0.9191 0.061 Uiso 1 1 calc R . .
H17C H 0.5716 0.8570 0.9952 0.061 Uiso 1 1 calc R . .
C18 C 0.4118(3) 0.3042(4) 0.7520(3) 0.0597(14) Uani 1 1 d . . .
H18A H 0.4286 0.3169 0.8036 0.072 Uiso 1 1 calc R . .
H18B H 0.4219 0.2353 0.7399 0.072 Uiso 1 1 calc R . .
C19 C 0.3428(3) 0.3206(6) 0.7384(5) 0.111(3) Uani 1 1 d . . .
H19A H 0.3204 0.2574 0.7417 0.134 Uiso 1 1 calc R . .
H19B H 0.3302 0.3674 0.7745 0.134 Uiso 1 1 calc R . .
C20 C 0.3288(3) 0.3626(6) 0.6633(4) 0.098(2) Uani 1 1 d . . .
H20A H 0.3048 0.4248 0.6635 0.118 Uiso 1 1 calc R . .
H20B H 0.3046 0.3149 0.6300 0.118 Uiso 1 1 calc R . .
C21 C 0.3918(2) 0.3823(4) 0.6400(3) 0.0604(14) Uani 1 1 d . . .
H21A H 0.4002 0.3333 0.6031 0.072 Uiso 1 1 calc R . .
H21B H 0.3929 0.4493 0.6189 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.43307(4) 0.64506(7) 0.68424(5) 0.0322(2) Uani 1 1 d . . .
Cl2 Cl 0.43857(5) 0.52279(7) 0.86004(6) 0.0385(3) Uani 1 1 d . . .
Cl3 Cl 0.5000 0.86194(9) 0.7500 0.0287(3) Uani 1 2 d S . .
Li Li 0.5000 0.4752(7) 0.7500 0.038(2) Uani 1 2 d S . .
N1 N 0.49579(15) 0.7696(2) 0.95903(17) 0.0307(7) Uani 1 1 d . . .
O1 O 0.43760(14) 0.3739(2) 0.70482(15) 0.0448(7) Uani 1 1 d . . .
Y1 Y 0.444305(16) 0.71474(3) 0.825873(18) 0.02577(13) Uani 1 1 d . . .
C22 C 0.2759(4) 0.5974(7) 0.5177(5) 0.126(3) Uiso 1 1 d D . .
C23 C 0.2568(5) 0.6997(8) 0.5122(6) 0.062(3) Uiso 0.50 1 d PD . .
C24 C 0.2289(6) 0.6456(9) 0.5466(7) 0.086(4) Uiso 0.50 1 d PD . .
C25 C 0.2091(4) 0.7456(6) 0.5386(4) 0.113(3) Uiso 1 1 d D . .
C26 C 0.1919(5) 0.8505(7) 0.5333(6) 0.063(3) 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 0.039(2) 0.030(2) 0.040(2) 0.0000(18) 0.0153(19) -0.0057(18)
C2 0.048(3) 0.047(3) 0.055(3) -0.009(2) 0.025(2) -0.003(2)
C3 0.083(4) 0.042(3) 0.056(3) -0.017(2) 0.043(3) -0.016(3)
C4 0.079(4) 0.040(3) 0.037(2) -0.011(2) 0.019(2) -0.018(3)
C5 0.057(3) 0.040(3) 0.034(2) -0.0039(19) 0.009(2) -0.015(2)
C6 0.043(3) 0.024(2) 0.034(2) 0.0003(16) 0.0152(18) -0.0053(18)
C7 0.027(2) 0.031(2) 0.036(2) -0.0029(17) 0.0129(17) 0.0016(17)
C8 0.023(2) 0.033(2) 0.044(2) 0.0027(18) 0.0102(17) 0.0013(17)
C9 0.0174(19) 0.039(2) 0.043(2) -0.0062(19) 0.0053(16) -0.0030(17)
C10 0.023(2) 0.033(2) 0.040(2) 0.0015(18) 0.0045(17) 0.0029(16)
C11 0.025(2) 0.031(2) 0.044(2) 0.0037(18) 0.0140(17) 0.0068(16)
C12 0.041(3) 0.028(2) 0.061(3) -0.001(2) 0.020(2) 0.0035(19)
C13 0.038(3) 0.049(3) 0.044(2) 0.005(2) 0.0024(19) 0.007(2)
C14 0.032(2) 0.044(3) 0.060(3) -0.006(2) 0.003(2) -0.0055(19)
C15 0.046(3) 0.043(3) 0.050(3) 0.004(2) 0.022(2) -0.010(2)
C16 0.059(3) 0.036(2) 0.035(2) 0.0027(19) 0.003(2) 0.009(2)
C17 0.037(2) 0.050(3) 0.036(2) -0.003(2) 0.0065(18) -0.010(2)
C18 0.084(4) 0.040(3) 0.055(3) 0.000(2) 0.013(3) -0.018(3)
C19 0.066(5) 0.133(7) 0.142(7) -0.005(6) 0.040(5) -0.048(4)
C20 0.049(4) 0.134(7) 0.107(5) -0.042(5) -0.001(4) 0.015(4)
C21 0.065(4) 0.048(3) 0.061(3) -0.009(2) -0.013(3) -0.001(3)
Cl1 0.0281(5) 0.0361(6) 0.0325(5) -0.0046(4) 0.0048(4) -0.0057(4)
Cl2 0.0448(6) 0.0270(5) 0.0451(6) 0.0042(4) 0.0117(5) -0.0004(4)
Cl3 0.0278(7) 0.0259(7) 0.0334(6) 0.000 0.0077(5) 0.000
Li 0.029(5) 0.029(5) 0.056(6) 0.000 0.003(4) 0.000
N1 0.0337(19) 0.0295(19) 0.0294(16) 0.0001(14) 0.0067(14) -0.0024(14)
O1 0.0449(18) 0.0459(19) 0.0426(16) 0.0008(14) 0.0036(14) -0.0082(14)
Y1 0.0244(2) 0.0249(2) 0.0287(2) 0.00065(15) 0.00633(14) 0.00057(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 C6 1.392(6) . ?
C1 C2 1.399(6) . ?
C1 C7 1.472(5) . ?
C2 C3 1.389(6) . ?
C3 C4 1.368(7) . ?
C4 C5 1.372(6) . ?
C5 C6 1.400(5) . ?
C6 N1 1.469(5) . ?
C7 C8 1.425(5) . ?
C7 C11 1.427(5) . ?
C7 Y1 2.592(4) . ?
C8 C9 1.416(6) . ?
C8 C15 1.491(5) . ?
C8 Y1 2.631(4) . ?
C9 C10 1.421(5) . ?
C9 C14 1.514(5) . ?
C9 Y1 2.648(4) . ?
C10 C11 1.407(5) . ?
C10 C13 1.500(5) . ?
C10 Y1 2.652(4) . ?
C11 C12 1.500(5) . ?
C11 Y1 2.641(4) . ?
C16 N1 1.492(5) . ?
C17 N1 1.486(5) . ?
C18 O1 1.427(5) . ?
C18 C19 1.475(9) . ?
C19 C20 1.465(10) . ?
C20 C21 1.495(8) . ?
C21 O1 1.420(5) . ?
Cl1 Y1 2.7170(10) . ?
Cl1 Y1 2.8102(10) 2_656 ?
Cl1 Li 2.833(8) . ?
Cl2 Y1 2.6240(11) . ?
Cl2 Li 2.632(2) . ?
Cl3 Y1 2.7604(10) 2_656 ?
Cl3 Y1 2.7604(10) . ?
Li O1 1.982(7) . ?
Li O1 1.982(7) 2_656 ?
Li Cl2 2.632(2) 2_656 ?
Li Cl1 2.833(8) 2_656 ?
Li Y1 3.726(8) . ?
Li Y1 3.726(8) 2_656 ?
N1 Y1 2.612(3) . ?
Y1 Cl1 2.8102(10) 2_656 ?
Y1 Y1 3.9093(7) 2_656 ?
C22 C24 1.363(10) . ?
C22 C23 1.413(12) . ?
C22 C26 1.415(10) 7_566 ?
C23 C24 1.173(14) . ?
C23 C25 1.338(10) . ?
C23 C23 1.42(2) 7_566 ?
C23 C25 1.455(10) 7_566 ?
C23 C26 1.613(14) 7_566 ?
C24 C25 1.391(10) . ?
C25 C26 1.437(10) . ?
C25 C23 1.455(10) 7_566 ?
C26 C22 1.415(10) 7_566 ?
C26 C23 1.613(14) 7_566 ?

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
C6 C1 C2 118.3(4) . . ?
C6 C1 C7 121.1(3) . . ?
C2 C1 C7 120.6(4) . . ?
C3 C2 C1 120.7(5) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 C6 121.3(5) . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 N1 119.3(3) . . ?
C5 C6 N1 121.1(4) . . ?
C8 C7 C11 108.3(3) . . ?
C8 C7 C1 125.8(4) . . ?
C11 C7 C1 125.9(4) . . ?
C8 C7 Y1 75.7(2) . . ?
C11 C7 Y1 76.1(2) . . ?
C1 C7 Y1 116.2(3) . . ?
C9 C8 C7 107.2(3) . . ?
C9 C8 C15 126.9(4) . . ?
C7 C8 C15 125.6(4) . . ?
C9 C8 Y1 75.1(2) . . ?
C7 C8 Y1 72.6(2) . . ?
C15 C8 Y1 122.9(3) . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 C14 124.9(4) . . ?
C10 C9 C14 126.5(4) . . ?
C8 C9 Y1 73.8(2) . . ?
C10 C9 Y1 74.6(2) . . ?
C14 C9 Y1 119.2(3) . . ?
C11 C10 C9 108.2(3) . . ?
C11 C10 C13 125.2(4) . . ?
C9 C10 C13 126.4(4) . . ?
C11 C10 Y1 74.1(2) . . ?
C9 C10 Y1 74.3(2) . . ?
C13 C10 Y1 122.2(3) . . ?
C10 C11 C7 107.8(3) . . ?
C10 C11 C12 126.9(4) . . ?
C7 C11 C12 125.1(4) . . ?
C10 C11 Y1 75.0(2) . . ?
C7 C11 Y1 72.3(2) . . ?
C12 C11 Y1 122.9(3) . . ?
O1 C18 C19 105.7(5) . . ?
C20 C19 C18 105.8(5) . . ?
C19 C20 C21 105.4(5) . . ?
O1 C21 C20 106.8(4) . . ?
Y1 Cl1 Y1 90.01(3) . 2_656 ?
Y1 Cl1 Li 84.31(9) . . ?
Y1 Cl1 Li 82.63(9) 2_656 . ?
Y1 Cl2 Li 90.3(2) . . ?
Y1 Cl3 Y1 90.16(4) 2_656 . ?
O1 Li O1 94.8(4) . 2_656 ?
O1 Li Cl2 95.58(12) . . ?
O1 Li Cl2 103.12(14) 2_656 . ?
O1 Li Cl2 103.12(14) . 2_656 ?
O1 Li Cl2 95.58(12) 2_656 2_656 ?
Cl2 Li Cl2 152.3(4) . 2_656 ?
O1 Li Cl1 168.2(3) . 2_656 ?
O1 Li Cl1 95.52(12) 2_656 2_656 ?
Cl2 Li Cl1 76.44(17) . 2_656 ?
Cl2 Li Cl1 81.62(18) 2_656 2_656 ?
O1 Li Cl1 95.52(12) . . ?
O1 Li Cl1 168.2(3) 2_656 . ?
Cl2 Li Cl1 81.62(18) . . ?
Cl2 Li Cl1 76.44(17) 2_656 . ?
Cl1 Li Cl1 74.9(2) 2_656 . ?
O1 Li Y1 119.88(15) . . ?
O1 Li Y1 130.90(15) 2_656 . ?
Cl2 Li Y1 44.77(12) . . ?
Cl2 Li Y1 107.6(3) 2_656 . ?
Cl1 Li Y1 48.42(13) 2_656 . ?
Cl1 Li Y1 46.52(12) . . ?
O1 Li Y1 130.90(15) . 2_656 ?
O1 Li Y1 119.88(15) 2_656 2_656 ?
Cl2 Li Y1 107.6(3) . 2_656 ?
Cl2 Li Y1 44.77(12) 2_656 2_656 ?
Cl1 Li Y1 46.52(12) 2_656 2_656 ?
Cl1 Li Y1 48.42(13) . 2_656 ?
Y1 Li Y1 63.28(15) . 2_656 ?
C6 N1 C17 108.9(3) . . ?
C6 N1 C16 109.7(3) . . ?
C17 N1 C16 109.7(3) . . ?
C6 N1 Y1 116.5(2) . . ?
C17 N1 Y1 105.4(2) . . ?
C16 N1 Y1 106.4(2) . . ?
C21 O1 C18 105.7(4) . . ?
C21 O1 Li 129.0(3) . . ?
C18 O1 Li 119.0(3) . . ?
C7 Y1 N1 66.97(11) . . ?
C7 Y1 Cl2 106.15(9) . . ?
N1 Y1 Cl2 94.41(7) . . ?
C7 Y1 C8 31.66(12) . . ?
N1 Y1 C8 86.49(11) . . ?
Cl2 Y1 C8 80.22(9) . . ?
C7 Y1 C11 31.63(12) . . ?
N1 Y1 C11 85.75(11) . . ?
Cl2 Y1 C11 132.17(9) . . ?
C8 Y1 C11 52.00(12) . . ?
C7 Y1 C9 51.74(12) . . ?
N1 Y1 C9 116.23(11) . . ?
Cl2 Y1 C9 87.45(9) . . ?
C8 Y1 C9 31.11(12) . . ?
C11 Y1 C9 51.34(12) . . ?
C7 Y1 C10 51.75(12) . . ?
N1 Y1 C10 115.59(11) . . ?
Cl2 Y1 C10 118.01(9) . . ?
C8 Y1 C10 51.69(12) . . ?
C11 Y1 C10 30.84(12) . . ?
C9 Y1 C10 31.10(12) . . ?
C7 Y1 Cl1 132.34(9) . . ?
N1 Y1 Cl1 160.30(8) . . ?
Cl2 Y1 Cl1 84.02(3) . . ?
C8 Y1 Cl1 112.45(9) . . ?
C11 Y1 Cl1 109.86(9) . . ?
C9 Y1 Cl1 83.37(9) . . ?
C10 Y1 Cl1 81.97(9) . . ?
C7 Y1 Cl3 106.49(9) . . ?
N1 Y1 Cl3 96.64(7) . . ?
Cl2 Y1 Cl3 147.32(3) . . ?
C8 Y1 Cl3 131.02(9) . . ?
C11 Y1 Cl3 79.39(8) . . ?
C9 Y1 Cl3 114.46(9) . . ?
C10 Y1 Cl3 84.26(8) . . ?
Cl1 Y1 Cl3 75.38(3) . . ?
C7 Y1 Cl1 150.31(9) . 2_656 ?
N1 Y1 Cl1 83.40(7) . 2_656 ?
Cl2 Y1 Cl1 76.98(3) . 2_656 ?
C8 Y1 Cl1 154.20(9) . 2_656 ?
C11 Y1 Cl1 149.69(9) . 2_656 ?
C9 Y1 Cl1 156.08(9) . 2_656 ?
C10 Y1 Cl1 152.85(9) . 2_656 ?
Cl1 Y1 Cl1 77.10(3) . 2_656 ?
Cl3 Y1 Cl1 73.90(3) . 2_656 ?
C7 Y1 Li 149.03(12) . . ?
N1 Y1 Li 117.88(7) . . ?
Cl2 Y1 Li 44.95(8) . . ?
C8 Y1 Li 118.23(11) . . ?
C11 Y1 Li 155.27(9) . . ?
C9 Y1 Li 107.42(10) . . ?
C10 Y1 Li 124.44(9) . . ?
Cl1 Y1 Li 49.17(5) . . ?
Cl3 Y1 Li 103.28(8) . . ?
Cl1 Y1 Li 48.95(5) 2_656 . ?
C7 Y1 Y1 150.50(9) . 2_656 ?
N1 Y1 Y1 116.14(7) . 2_656 ?
Cl2 Y1 Y1 102.87(2) . 2_656 ?
C8 Y1 Y1 156.52(9) . 2_656 ?
C11 Y1 Y1 119.86(8) . 2_656 ?
C9 Y1 Y1 125.41(9) . 2_656 ?
C10 Y1 Y1 108.84(8) . 2_656 ?
Cl1 Y1 Y1 45.96(2) . 2_656 ?
Cl3 Y1 Y1 44.92(2) . 2_656 ?
Cl1 Y1 Y1 44.03(2) 2_656 2_656 ?
Li Y1 Y1 58.36(8) . 2_656 ?
C24 C22 C23 49.9(7) . . ?
C24 C22 C26 119.0(9) . 7_566 ?
C23 C22 C26 69.6(7) . 7_566 ?
C24 C23 C25 66.9(7) . . ?
C24 C23 C22 62.8(7) . . ?
C25 C23 C22 129.6(9) . . ?
C24 C23 C23 130.0(11) . 7_566 ?
C25 C23 C23 63.5(7) . 7_566 ?
C22 C23 C23 164.5(11) . 7_566 ?
C24 C23 C25 171.4(11) . 7_566 ?
C25 C23 C25 118.9(9) . 7_566 ?
C22 C23 C25 110.8(8) . 7_566 ?
C23 C23 C25 55.4(6) 7_566 7_566 ?
C24 C23 C26 117.6(9) . 7_566 ?
C25 C23 C26 170.2(10) . 7_566 ?
C22 C23 C26 55.3(5) . 7_566 ?
C23 C23 C26 110.4(9) 7_566 7_566 ?
C25 C23 C26 55.6(5) 7_566 7_566 ?
C23 C24 C22 67.3(8) . . ?
C23 C24 C25 62.2(7) . . ?
C22 C24 C25 129.5(11) . . ?
C23 C25 C24 50.9(6) . . ?
C23 C25 C26 128.0(9) . . ?
C24 C25 C26 176.6(10) . . ?
C23 C25 C23 61.1(9) . 7_566 ?
C24 C25 C23 111.6(9) . 7_566 ?
C26 C25 C23 67.8(6) . 7_566 ?
C22 C26 C25 111.8(8) 7_566 . ?
C22 C26 C23 55.2(6) 7_566 7_566 ?
C25 C26 C23 56.6(5) . 7_566 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.088

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

data_complex2b
_database_code_depnum_ccdc_archive 'CCDC 743597'
#TrackingRef 'complexes_2a_2b_and_3a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H76 Cl5 Li Lu2 N2 O4'
_chemical_formula_weight         1303.26

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
Li Li -0.0003 0.0001 '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

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

_cell_length_a                   12.5151(8)
_cell_length_b                   14.1980(9)
_cell_length_c                   15.5689(10)
_cell_angle_alpha                88.6990(10)
_cell_angle_beta                 80.8860(10)
_cell_angle_gamma                84.2540(10)
_cell_volume                     2717.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    186.5
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4675
_exptl_absorpt_correction_T_max  0.5743
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      186.5
_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            15315
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         26.04
_reflns_number_total             10475
_reflns_number_gt                9007
_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^)+(0.0516P)^2^+7.8149P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10475
_refine_ls_number_parameters     539
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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
C29 C 0.2876(5) 0.4079(4) 0.3255(3) 0.0331(12) Uani 1 1 d . . .
C30 C 0.3478(5) 0.4732(4) 0.3594(4) 0.0387(13) Uani 1 1 d . . .
C31 C 0.4436(5) 0.4830(4) 0.2989(4) 0.0397(14) Uani 1 1 d . . .
C32 C 0.4436(5) 0.4248(4) 0.2272(4) 0.0372(13) Uani 1 1 d . . .
C28 C 0.3464(5) 0.3792(4) 0.2417(4) 0.0339(12) Uani 1 1 d . . .
C22 C 0.3122(5) 0.3113(4) 0.1832(4) 0.0360(13) Uani 1 1 d . . .
C11 C -0.0986(4) 0.8822(4) 0.2743(4) 0.0364(13) Uani 1 1 d . . .
C7 C -0.1277(4) 0.8204(4) 0.3461(4) 0.0350(13) Uani 1 1 d . . .
C8 C -0.1358(4) 0.7296(4) 0.3134(4) 0.0336(12) Uani 1 1 d . . .
C9 C -0.1091(4) 0.7346(4) 0.2219(4) 0.0365(13) Uani 1 1 d . . .
C10 C -0.0859(4) 0.8275(4) 0.1976(4) 0.0343(12) Uani 1 1 d . . .
C27 C 0.2641(5) 0.3429(4) 0.1126(4) 0.0381(13) Uani 1 1 d . . .
C26 C 0.2377(6) 0.2789(5) 0.0555(4) 0.0531(17) Uani 1 1 d . . .
H26 H 0.2080 0.3008 0.0068 0.064 Uiso 1 1 calc R . .
C25 C 0.2553(7) 0.1823(5) 0.0704(5) 0.0589(19) Uani 1 1 d . . .
H25 H 0.2373 0.1399 0.0316 0.071 Uiso 1 1 calc R . .
C23 C 0.3285(6) 0.2135(5) 0.1972(4) 0.0465(15) Uani 1 1 d . . .
H23 H 0.3599 0.1912 0.2450 0.056 Uiso 1 1 calc R . .
C37 C 0.2949(6) 0.4767(5) 0.0154(4) 0.0457(15) Uani 1 1 d . . .
H37A H 0.3718 0.4614 0.0133 0.069 Uiso 1 1 calc R . .
H37B H 0.2796 0.5438 0.0084 0.069 Uiso 1 1 calc R . .
H37C H 0.2708 0.4445 -0.0305 0.069 Uiso 1 1 calc R . .
C38 C 0.1170(5) 0.4645(5) 0.1001(4) 0.0442(15) Uani 1 1 d . . .
H38A H 0.0987 0.4341 0.0506 0.066 Uiso 1 1 calc R . .
H38B H 0.0973 0.5314 0.0966 0.066 Uiso 1 1 calc R . .
H38C H 0.0782 0.4396 0.1525 0.066 Uiso 1 1 calc R . .
C14 C -0.1146(5) 0.6548(5) 0.1612(4) 0.0464(15) Uani 1 1 d . . .
H14A H -0.1881 0.6535 0.1510 0.070 Uiso 1 1 calc R . .
H14B H -0.0909 0.5958 0.1868 0.070 Uiso 1 1 calc R . .
H14C H -0.0682 0.6642 0.1070 0.070 Uiso 1 1 calc R . .
C15 C -0.1798(5) 0.6478(5) 0.3665(4) 0.0447(15) Uani 1 1 d . . .
H15A H -0.2563 0.6485 0.3649 0.067 Uiso 1 1 calc R . .
H15B H -0.1684 0.6536 0.4256 0.067 Uiso 1 1 calc R . .
H15C H -0.1429 0.5894 0.3429 0.067 Uiso 1 1 calc R . .
C1 C -0.1479(5) 0.8483(4) 0.4394(4) 0.0361(13) Uani 1 1 d . . .
C2 C -0.2505(5) 0.8846(5) 0.4791(4) 0.0471(15) Uani 1 1 d . . .
H2 H -0.3073 0.8918 0.4468 0.057 Uiso 1 1 calc R . .
C6 C -0.0637(5) 0.8377(4) 0.4884(4) 0.0341(12) Uani 1 1 d . . .
C5 C -0.0827(5) 0.8630(4) 0.5758(4) 0.0406(14) Uani 1 1 d . . .
H5 H -0.0264 0.8550 0.6085 0.049 Uiso 1 1 calc R . .
C16 C 0.0760(5) 0.7089(5) 0.4926(4) 0.0438(15) Uani 1 1 d . . .
H16A H 0.0740 0.7213 0.5533 0.066 Uiso 1 1 calc R . .
H16B H 0.1481 0.6838 0.4677 0.066 Uiso 1 1 calc R . .
H16C H 0.0256 0.6638 0.4863 0.066 Uiso 1 1 calc R . .
C12 C -0.0941(6) 0.9869(5) 0.2799(5) 0.0503(16) Uani 1 1 d . . .
H12A H -0.0534 1.0093 0.2272 0.075 Uiso 1 1 calc R . .
H12B H -0.0594 1.0004 0.3284 0.075 Uiso 1 1 calc R . .
H12C H -0.1666 1.0181 0.2877 0.075 Uiso 1 1 calc R . .
C35 C 0.3201(6) 0.5147(5) 0.4490(4) 0.0511(17) Uani 1 1 d . . .
H35A H 0.2427 0.5283 0.4633 0.077 Uiso 1 1 calc R . .
H35B H 0.3543 0.5721 0.4505 0.077 Uiso 1 1 calc R . .
H35C H 0.3456 0.4702 0.4904 0.077 Uiso 1 1 calc R . .
C36 C 0.1877(5) 0.3668(4) 0.3711(4) 0.0404(14) Uani 1 1 d . . .
H36A H 0.2086 0.3141 0.4065 0.061 Uiso 1 1 calc R . .
H36B H 0.1474 0.3459 0.3287 0.061 Uiso 1 1 calc R . .
H36C H 0.1431 0.4142 0.4071 0.061 Uiso 1 1 calc R . .
C4 C -0.1853(5) 0.9000(4) 0.6140(4) 0.0448(15) Uani 1 1 d . . .
H4 H -0.1978 0.9180 0.6721 0.054 Uiso 1 1 calc R . .
C3 C -0.2694(6) 0.9102(5) 0.5653(4) 0.0508(17) Uani 1 1 d . . .
H3 H -0.3387 0.9342 0.5909 0.061 Uiso 1 1 calc R . .
C13 C -0.0579(6) 0.8650(5) 0.1068(4) 0.0523(17) Uani 1 1 d . . .
H13A H -0.0097 0.8185 0.0723 0.078 Uiso 1 1 calc R . .
H13B H -0.0230 0.9220 0.1083 0.078 Uiso 1 1 calc R . .
H13C H -0.1232 0.8783 0.0818 0.078 Uiso 1 1 calc R . .
C34 C 0.5337(6) 0.5414(5) 0.3131(5) 0.0569(19) Uani 1 1 d . . .
H34A H 0.5866 0.5028 0.3403 0.085 Uiso 1 1 calc R . .
H34B H 0.5040 0.5940 0.3500 0.085 Uiso 1 1 calc R . .
H34C H 0.5679 0.5644 0.2582 0.085 Uiso 1 1 calc R . .
C33 C 0.5357(5) 0.4050(5) 0.1524(5) 0.0536(18) Uani 1 1 d . . .
H33A H 0.5514 0.4631 0.1226 0.080 Uiso 1 1 calc R . .
H33B H 0.5149 0.3620 0.1127 0.080 Uiso 1 1 calc R . .
H33C H 0.5992 0.3772 0.1744 0.080 Uiso 1 1 calc R . .
C24 C 0.2988(7) 0.1489(5) 0.1416(5) 0.0564(18) Uani 1 1 d . . .
H24 H 0.3085 0.0842 0.1526 0.068 Uiso 1 1 calc R . .
C17 C 0.1247(5) 0.8674(5) 0.4563(4) 0.0467(15) Uani 1 1 d . . .
H17A H 0.1038 0.9263 0.4292 0.070 Uiso 1 1 calc R . .
H17B H 0.1959 0.8428 0.4289 0.070 Uiso 1 1 calc R . .
H17C H 0.1256 0.8775 0.5169 0.070 Uiso 1 1 calc R . .
C41 C 0.4026(11) 0.8899(11) -0.1040(8) 0.134(5) Uani 1 1 d U . .
H41A H 0.4496 0.9365 -0.1305 0.161 Uiso 1 1 calc R . .
H41B H 0.4076 0.8378 -0.1441 0.161 Uiso 1 1 calc R . .
C40 C 0.2962(9) 0.9303(9) -0.0853(6) 0.102(4) Uani 1 1 d . . .
H40A H 0.2537 0.9121 -0.1281 0.123 Uiso 1 1 calc R . .
H40B H 0.2936 0.9988 -0.0847 0.123 Uiso 1 1 calc R . .
C18 C 0.4368(6) 0.9181(5) 0.2714(5) 0.0539(17) Uani 1 1 d . . .
H18A H 0.3790 0.8966 0.3141 0.065 Uiso 1 1 calc R . .
H18B H 0.4152 0.9826 0.2547 0.065 Uiso 1 1 calc R . .
C19 C 0.5381(9) 0.9141(10) 0.3081(9) 0.115(4) Uani 1 1 d U . .
H19A H 0.5723 0.9723 0.2957 0.138 Uiso 1 1 calc R . .
H19B H 0.5238 0.9051 0.3707 0.138 Uiso 1 1 calc R . .
C20 C 0.6058(8) 0.8367(9) 0.2685(8) 0.117(5) Uani 1 1 d . . .
H20A H 0.6027 0.7819 0.3069 0.140 Uiso 1 1 calc R . .
H20B H 0.6806 0.8521 0.2562 0.140 Uiso 1 1 calc R . .
C21 C 0.5681(6) 0.8164(7) 0.1888(6) 0.077(3) Uani 1 1 d . . .
H21A H 0.5717 0.7486 0.1806 0.092 Uiso 1 1 calc R . .
H21B H 0.6123 0.8436 0.1395 0.092 Uiso 1 1 calc R . .
C42 C 0.4369(10) 0.8544(10) -0.0186(7) 0.125(5) Uani 1 1 d . . .
H42A H 0.4720 0.7903 -0.0247 0.150 Uiso 1 1 calc R . .
H42B H 0.4870 0.8948 -0.0002 0.150 Uiso 1 1 calc R . .
C39 C 0.2562(8) 0.8945(10) -0.0013(7) 0.109(4) Uani 1 1 d . . .
H39A H 0.2141 0.9450 0.0338 0.131 Uiso 1 1 calc R . .
H39B H 0.2091 0.8455 -0.0068 0.131 Uiso 1 1 calc R . .
C43 C 0.0171(14) 0.7669(13) 0.7910(11) 0.156(6) Uiso 1 1 d . . .
H43A H -0.0512 0.7387 0.7982 0.187 Uiso 1 1 calc R . .
H43B H 0.0030 0.8349 0.7840 0.187 Uiso 1 1 calc R . .
C44 C 0.0765(14) 0.7431(13) 0.8660(12) 0.166(6) Uiso 1 1 d . . .
H44A H 0.0254 0.7341 0.9186 0.200 Uiso 1 1 calc R . .
H44B H 0.1198 0.7937 0.8756 0.200 Uiso 1 1 calc R . .
C46 C 0.1392(16) 0.6378(14) 0.7488(12) 0.177(7) Uiso 1 1 d . . .
H46A H 0.2102 0.6237 0.7139 0.212 Uiso 1 1 calc R . .
H46B H 0.0948 0.5867 0.7430 0.212 Uiso 1 1 calc R . .
C45 C 0.1486(14) 0.6530(12) 0.8427(11) 0.153(6) Uiso 1 1 d . . .
H45A H 0.1234 0.6006 0.8788 0.184 Uiso 1 1 calc R . .
H45B H 0.2231 0.6601 0.8492 0.184 Uiso 1 1 calc R . .
C47 C 0.533(3) 0.260(3) 0.376(2) 0.325(18) Uiso 1 1 d . . .
H47A H 0.6003 0.2877 0.3552 0.390 Uiso 1 1 calc R . .
H47B H 0.4745 0.2889 0.3483 0.390 Uiso 1 1 calc R . .
C48 C 0.5464(15) 0.1486(13) 0.3709(12) 0.167(7) Uiso 1 1 d . . .
H48A H 0.4771 0.1220 0.3826 0.201 Uiso 1 1 calc R . .
H48B H 0.5863 0.1259 0.3155 0.201 Uiso 1 1 calc R . .
C49 C 0.6055(16) 0.1323(15) 0.4371(13) 0.181(7) Uiso 1 1 d . . .
H49A H 0.6646 0.0826 0.4241 0.217 Uiso 1 1 calc R . .
H49B H 0.5610 0.1195 0.4922 0.217 Uiso 1 1 calc R . .
C50 C 0.645(3) 0.232(3) 0.432(3) 0.36(2) Uiso 1 1 d . . .
H50A H 0.6739 0.2539 0.3746 0.432 Uiso 1 1 calc R . .
H50B H 0.6897 0.2453 0.4753 0.432 Uiso 1 1 calc R . .
Cl1 Cl 0.16768(11) 0.69164(10) 0.13059(8) 0.0342(3) Uani 1 1 d . . .
Cl4 Cl 0.28180(10) 0.70790(10) 0.31156(9) 0.0338(3) Uani 1 1 d . . .
Cl3 Cl 0.08294(10) 0.57157(10) 0.30724(9) 0.0350(3) Uani 1 1 d . . .
Cl5 Cl 0.43535(11) 0.62978(11) 0.11494(9) 0.0394(3) Uani 1 1 d . . .
Cl2 Cl 0.16627(11) 0.90764(10) 0.23036(9) 0.0380(3) Uani 1 1 d . . .
Li1 Li 0.3363(8) 0.7981(8) 0.1552(7) 0.045(2) Uani 1 1 d . . .
Lu1 Lu 0.068433(17) 0.760642(16) 0.284204(14) 0.02818(8) Uani 1 1 d . . .
Lu2 Lu 0.285766(17) 0.552627(16) 0.218203(14) 0.02903(8) Uani 1 1 d . . .
N1 N 0.0456(4) 0.7986(3) 0.4470(3) 0.0323(10) Uani 1 1 d . . .
N2 N 0.2368(4) 0.4463(3) 0.1009(3) 0.0348(10) Uani 1 1 d . . .
O1 O 0.4562(4) 0.8585(4) 0.1974(3) 0.0529(12) Uani 1 1 d . . .
O2 O 0.3442(4) 0.8571(4) 0.0393(3) 0.0562(12) Uani 1 1 d . . .
O3 O 0.0865(12) 0.7292(11) 0.7236(10) 0.199(5) Uiso 1 1 d . . .
O4 O 0.509(2) 0.259(2) 0.463(2) 0.373(14) Uiso 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
C29 0.040(3) 0.030(3) 0.028(3) 0.003(2) -0.005(2) -0.001(2)
C30 0.043(3) 0.039(3) 0.034(3) 0.007(3) -0.011(3) 0.001(3)
C31 0.035(3) 0.036(3) 0.050(4) 0.006(3) -0.015(3) 0.001(2)
C32 0.033(3) 0.038(3) 0.038(3) 0.008(3) -0.001(2) 0.000(2)
C28 0.039(3) 0.029(3) 0.032(3) 0.003(2) -0.005(2) 0.005(2)
C22 0.041(3) 0.036(3) 0.028(3) -0.001(2) 0.002(2) -0.001(2)
C11 0.030(3) 0.042(3) 0.036(3) -0.003(3) -0.007(2) 0.006(2)
C7 0.026(3) 0.045(3) 0.033(3) -0.011(3) -0.002(2) 0.005(2)
C8 0.027(3) 0.039(3) 0.035(3) -0.003(2) -0.006(2) 0.000(2)
C9 0.030(3) 0.044(3) 0.038(3) -0.009(3) -0.013(2) 0.003(2)
C10 0.030(3) 0.044(3) 0.029(3) -0.001(2) -0.011(2) 0.005(2)
C27 0.042(3) 0.036(3) 0.033(3) -0.001(2) 0.000(2) -0.001(2)
C26 0.072(5) 0.049(4) 0.040(4) -0.002(3) -0.018(3) -0.004(3)
C25 0.090(6) 0.038(4) 0.050(4) -0.012(3) -0.018(4) -0.002(4)
C23 0.058(4) 0.039(4) 0.042(4) 0.005(3) -0.008(3) 0.001(3)
C37 0.060(4) 0.046(4) 0.030(3) 0.003(3) -0.003(3) -0.007(3)
C38 0.042(3) 0.042(4) 0.049(4) -0.011(3) -0.009(3) -0.001(3)
C14 0.040(3) 0.058(4) 0.044(4) -0.011(3) -0.015(3) 0.000(3)
C15 0.037(3) 0.049(4) 0.048(4) -0.004(3) -0.003(3) -0.006(3)
C1 0.038(3) 0.036(3) 0.033(3) -0.005(2) -0.002(2) 0.000(2)
C2 0.041(3) 0.055(4) 0.043(4) -0.012(3) -0.005(3) 0.004(3)
C6 0.039(3) 0.033(3) 0.030(3) -0.005(2) 0.000(2) -0.007(2)
C5 0.052(4) 0.039(3) 0.031(3) -0.006(3) -0.003(3) -0.011(3)
C16 0.048(4) 0.044(4) 0.035(3) 0.000(3) -0.003(3) 0.007(3)
C12 0.049(4) 0.042(4) 0.057(4) 0.000(3) -0.004(3) 0.005(3)
C35 0.077(5) 0.043(4) 0.037(3) 0.001(3) -0.023(3) -0.004(3)
C36 0.050(3) 0.041(3) 0.029(3) 0.004(3) 0.000(3) -0.007(3)
C4 0.057(4) 0.038(3) 0.034(3) -0.011(3) 0.012(3) -0.010(3)
C3 0.051(4) 0.047(4) 0.048(4) -0.015(3) 0.010(3) 0.004(3)
C13 0.051(4) 0.067(5) 0.039(4) 0.003(3) -0.012(3) 0.008(3)
C34 0.051(4) 0.056(4) 0.072(5) 0.015(4) -0.031(4) -0.016(3)
C33 0.040(3) 0.057(4) 0.056(4) 0.012(3) 0.008(3) 0.007(3)
C24 0.082(5) 0.032(4) 0.054(4) -0.004(3) -0.012(4) 0.002(3)
C17 0.042(3) 0.057(4) 0.043(4) -0.016(3) -0.004(3) -0.012(3)
C41 0.143(8) 0.145(8) 0.094(7) 0.039(6) 0.005(6) 0.043(7)
C40 0.094(7) 0.136(10) 0.068(6) 0.033(6) -0.007(5) 0.016(7)
C18 0.048(4) 0.052(4) 0.065(5) -0.009(4) -0.021(3) 0.001(3)
C19 0.094(6) 0.137(8) 0.121(7) -0.039(6) -0.045(6) 0.015(6)
C20 0.065(6) 0.149(11) 0.140(10) -0.069(9) -0.051(7) 0.042(7)
C21 0.042(4) 0.081(6) 0.105(7) -0.031(5) 0.003(4) -0.007(4)
C42 0.109(9) 0.166(12) 0.071(7) 0.052(7) 0.025(6) 0.051(8)
C39 0.078(7) 0.163(12) 0.085(7) 0.054(8) -0.017(6) -0.008(7)
Cl1 0.0374(7) 0.0363(7) 0.0278(6) -0.0016(5) -0.0042(5) 0.0015(5)
Cl4 0.0320(6) 0.0363(7) 0.0334(7) -0.0029(6) -0.0073(5) -0.0008(5)
Cl3 0.0310(6) 0.0349(7) 0.0378(7) 0.0025(6) -0.0022(5) -0.0025(5)
Cl5 0.0354(7) 0.0396(8) 0.0401(8) 0.0025(6) 0.0031(6) -0.0030(6)
Cl2 0.0398(7) 0.0346(7) 0.0394(8) -0.0007(6) -0.0043(6) -0.0056(6)
Li1 0.043(6) 0.055(7) 0.038(5) 0.002(5) -0.006(4) -0.007(5)
Lu1 0.02695(12) 0.03092(13) 0.02640(13) -0.00175(9) -0.00404(9) -0.00139(9)
Lu2 0.02869(12) 0.02996(13) 0.02752(13) 0.00141(9) -0.00297(9) -0.00102(9)
N1 0.031(2) 0.037(3) 0.030(2) -0.002(2) -0.0054(19) -0.0041(19)
N2 0.041(3) 0.033(3) 0.031(2) -0.001(2) -0.008(2) 0.000(2)
O1 0.041(2) 0.064(3) 0.053(3) -0.007(2) -0.005(2) -0.005(2)
O2 0.050(3) 0.076(4) 0.041(3) 0.008(2) -0.004(2) -0.008(2)

_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
C29 C30 1.412(8) . ?
C29 C28 1.437(8) . ?
C29 C36 1.502(8) . ?
C29 Lu2 2.619(5) . ?
C30 C31 1.419(9) . ?
C30 C35 1.501(9) . ?
C30 Lu2 2.639(6) . ?
C31 C32 1.405(9) . ?
C31 C34 1.511(8) . ?
C31 Lu2 2.607(6) . ?
C32 C28 1.419(8) . ?
C32 C33 1.514(8) . ?
C32 Lu2 2.564(6) . ?
C28 C22 1.480(8) . ?
C28 Lu2 2.538(5) . ?
C22 C27 1.380(8) . ?
C22 C23 1.401(9) . ?
C11 C10 1.417(8) . ?
C11 C7 1.429(8) . ?
C11 C12 1.499(9) . ?
C11 Lu1 2.596(5) . ?
C7 C8 1.416(8) . ?
C7 C1 1.491(8) . ?
C7 Lu1 2.558(5) . ?
C8 C9 1.412(8) . ?
C8 C15 1.508(8) . ?
C8 Lu1 2.605(5) . ?
C9 C10 1.410(9) . ?
C9 C14 1.505(8) . ?
C9 Lu1 2.623(5) . ?
C10 C13 1.500(8) . ?
C10 Lu1 2.617(5) . ?
C27 C26 1.385(9) . ?
C27 N2 1.488(7) . ?
C26 C25 1.387(10) . ?
C25 C24 1.366(10) . ?
C23 C24 1.391(9) . ?
C37 N2 1.488(7) . ?
C38 N2 1.497(7) . ?
C1 C6 1.390(8) . ?
C1 C2 1.388(8) . ?
C2 C3 1.376(9) . ?
C6 C5 1.393(8) . ?
C6 N1 1.476(7) . ?
C5 C4 1.384(9) . ?
C16 N1 1.490(7) . ?
C4 C3 1.386(10) . ?
C17 N1 1.483(7) . ?
C41 C40 1.385(15) . ?
C41 C42 1.520(15) . ?
C40 C39 1.426(13) . ?
C18 O1 1.420(8) . ?
C18 C19 1.467(12) . ?
C19 C20 1.410(14) . ?
C20 C21 1.440(13) . ?
C21 O1 1.453(9) . ?
C42 O2 1.350(11) . ?
C39 O2 1.407(10) . ?
C43 O3 1.336(18) . ?
C43 C44 1.50(2) . ?
C44 C45 1.51(2) . ?
C46 O3 1.470(19) . ?
C46 C45 1.51(2) . ?
C47 O4 1.33(4) . ?
C47 C48 1.57(3) . ?
C48 C49 1.36(2) . ?
C49 C50 1.55(4) . ?
C50 O4 1.69(4) . ?
Cl1 Lu1 2.6728(13) . ?
Cl1 Li1 2.794(11) . ?
Cl1 Lu2 2.8057(14) . ?
Cl4 Lu2 2.6601(14) . ?
Cl4 Li1 2.745(11) . ?
Cl4 Lu1 2.7961(13) . ?
Cl3 Lu2 2.6838(13) . ?
Cl3 Lu1 2.6920(14) . ?
Cl5 Lu2 2.5820(14) . ?
Cl5 Li1 2.621(12) . ?
Cl2 Lu1 2.5817(14) . ?
Cl2 Li1 2.636(11) . ?
Li1 O2 1.965(11) . ?
Li1 O1 2.004(12) . ?
Li1 Lu2 3.687(11) . ?
Li1 Lu1 3.705(10) . ?
Lu1 N1 2.569(4) . ?
Lu1 Lu2 3.8497(3) . ?
Lu2 N2 2.580(5) . ?

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
C30 C29 C28 107.3(5) . . ?
C30 C29 C36 127.1(5) . . ?
C28 C29 C36 125.3(5) . . ?
C30 C29 Lu2 75.2(3) . . ?
C28 C29 Lu2 70.8(3) . . ?
C36 C29 Lu2 124.5(4) . . ?
C29 C30 C31 108.2(5) . . ?
C29 C30 C35 124.7(6) . . ?
C31 C30 C35 126.7(6) . . ?
C29 C30 Lu2 73.6(3) . . ?
C31 C30 Lu2 73.1(3) . . ?
C35 C30 Lu2 124.8(4) . . ?
C32 C31 C30 108.7(5) . . ?
C32 C31 C34 126.1(6) . . ?
C30 C31 C34 125.0(6) . . ?
C32 C31 Lu2 72.5(3) . . ?
C30 C31 Lu2 75.5(3) . . ?
C34 C31 Lu2 121.4(4) . . ?
C31 C32 C28 107.9(5) . . ?
C31 C32 C33 126.4(6) . . ?
C28 C32 C33 125.4(6) . . ?
C31 C32 Lu2 76.0(3) . . ?
C28 C32 Lu2 72.9(3) . . ?
C33 C32 Lu2 122.2(4) . . ?
C32 C28 C29 107.9(5) . . ?
C32 C28 C22 126.6(5) . . ?
C29 C28 C22 125.4(5) . . ?
C32 C28 Lu2 74.9(3) . . ?
C29 C28 Lu2 76.9(3) . . ?
C22 C28 Lu2 116.2(4) . . ?
C27 C22 C23 118.2(6) . . ?
C27 C22 C28 120.7(5) . . ?
C23 C22 C28 121.1(5) . . ?
C10 C11 C7 107.1(5) . . ?
C10 C11 C12 127.1(6) . . ?
C7 C11 C12 125.5(5) . . ?
C10 C11 Lu1 75.0(3) . . ?
C7 C11 Lu1 72.4(3) . . ?
C12 C11 Lu1 122.7(4) . . ?
C8 C7 C11 108.5(5) . . ?
C8 C7 C1 126.3(5) . . ?
C11 C7 C1 125.2(5) . . ?
C8 C7 Lu1 75.9(3) . . ?
C11 C7 Lu1 75.4(3) . . ?
C1 C7 Lu1 116.0(4) . . ?
C9 C8 C7 107.3(5) . . ?
C9 C8 C15 127.0(5) . . ?
C7 C8 C15 125.3(5) . . ?
C9 C8 Lu1 75.0(3) . . ?
C7 C8 Lu1 72.3(3) . . ?
C15 C8 Lu1 124.4(4) . . ?
C10 C9 C8 108.9(5) . . ?
C10 C9 C14 126.3(5) . . ?
C8 C9 C14 124.5(6) . . ?
C10 C9 Lu1 74.1(3) . . ?
C8 C9 Lu1 73.6(3) . . ?
C14 C9 Lu1 122.5(4) . . ?
C9 C10 C11 108.1(5) . . ?
C9 C10 C13 126.8(6) . . ?
C11 C10 C13 125.0(6) . . ?
C9 C10 Lu1 74.6(3) . . ?
C11 C10 Lu1 73.4(3) . . ?
C13 C10 Lu1 120.2(4) . . ?
C22 C27 C26 120.3(6) . . ?
C22 C27 N2 119.2(5) . . ?
C26 C27 N2 120.5(5) . . ?
C27 C26 C25 120.4(6) . . ?
C24 C25 C26 120.6(7) . . ?
C24 C23 C22 121.7(6) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 C7 120.2(5) . . ?
C2 C1 C7 121.0(5) . . ?
C3 C2 C1 121.1(6) . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 N1 119.3(5) . . ?
C5 C6 N1 120.5(5) . . ?
C4 C5 C6 120.1(6) . . ?
C5 C4 C3 119.7(6) . . ?
C2 C3 C4 120.1(6) . . ?
C25 C24 C23 118.8(6) . . ?
C40 C41 C42 107.4(10) . . ?
C41 C40 C39 104.9(9) . . ?
O1 C18 C19 107.6(7) . . ?
C20 C19 C18 106.3(9) . . ?
C19 C20 C21 107.9(9) . . ?
C20 C21 O1 106.2(7) . . ?
O2 C42 C41 105.5(9) . . ?
O2 C39 C40 109.6(8) . . ?
O3 C43 C44 102.6(15) . . ?
C43 C44 C45 106.7(15) . . ?
O3 C46 C45 102.7(15) . . ?
C44 C45 C46 103.7(15) . . ?
O4 C47 C48 93(3) . . ?
C49 C48 C47 97(2) . . ?
C48 C49 C50 94(2) . . ?
C49 C50 O4 79(2) . . ?
Lu1 Cl1 Li1 85.3(2) . . ?
Lu1 Cl1 Lu2 89.25(4) . . ?
Li1 Cl1 Lu2 82.4(2) . . ?
Lu2 Cl4 Li1 86.0(2) . . ?
Lu2 Cl4 Lu1 89.72(4) . . ?
Li1 Cl4 Lu1 83.9(2) . . ?
Lu2 Cl3 Lu1 91.47(4) . . ?
Lu2 Cl5 Li1 90.3(2) . . ?
Lu1 Cl2 Li1 90.5(2) . . ?
O2 Li1 O1 99.1(5) . . ?
O2 Li1 Cl5 100.6(5) . . ?
O1 Li1 Cl5 100.1(4) . . ?
O2 Li1 Cl2 96.6(5) . . ?
O1 Li1 Cl2 100.2(5) . . ?
Cl5 Li1 Cl2 150.8(5) . . ?
O2 Li1 Cl4 167.7(5) . . ?
O1 Li1 Cl4 92.5(4) . . ?
Cl5 Li1 Cl4 81.0(3) . . ?
Cl2 Li1 Cl4 77.4(3) . . ?
O2 Li1 Cl1 93.4(4) . . ?
O1 Li1 Cl1 167.4(5) . . ?
Cl5 Li1 Cl1 76.3(3) . . ?
Cl2 Li1 Cl1 79.3(3) . . ?
Cl4 Li1 Cl1 75.1(3) . . ?
O2 Li1 Lu2 128.2(5) . . ?
O1 Li1 Lu2 120.4(4) . . ?
Cl5 Li1 Lu2 44.45(18) . . ?
Cl2 Li1 Lu2 106.7(3) . . ?
Cl4 Li1 Lu2 46.03(17) . . ?
Cl1 Li1 Lu2 48.96(18) . . ?
O2 Li1 Lu1 120.0(4) . . ?
O1 Li1 Lu1 126.1(4) . . ?
Cl5 Li1 Lu1 106.7(3) . . ?
Cl2 Li1 Lu1 44.17(16) . . ?
Cl4 Li1 Lu1 48.63(17) . . ?
Cl1 Li1 Lu1 45.97(16) . . ?
Lu2 Li1 Lu1 62.77(17) . . ?
C7 Lu1 N1 67.86(16) . . ?
C7 Lu1 Cl2 106.81(14) . . ?
N1 Lu1 Cl2 96.08(11) . . ?
C7 Lu1 C11 32.19(19) . . ?
N1 Lu1 C11 87.95(16) . . ?
Cl2 Lu1 C11 80.10(14) . . ?
C7 Lu1 C8 31.81(18) . . ?
N1 Lu1 C8 86.14(16) . . ?
Cl2 Lu1 C8 132.72(13) . . ?
C11 Lu1 C8 52.72(19) . . ?
C7 Lu1 C10 52.52(18) . . ?
N1 Lu1 C10 118.04(16) . . ?
Cl2 Lu1 C10 86.83(14) . . ?
C11 Lu1 C10 31.55(17) . . ?
C8 Lu1 C10 52.19(18) . . ?
C7 Lu1 C9 52.13(17) . . ?
N1 Lu1 C9 116.58(16) . . ?
Cl2 Lu1 C9 117.45(14) . . ?
C11 Lu1 C9 52.03(18) . . ?
C8 Lu1 C9 31.34(18) . . ?
C10 Lu1 C9 31.23(19) . . ?
C7 Lu1 Cl1 134.43(13) . . ?
N1 Lu1 Cl1 157.19(10) . . ?
Cl2 Lu1 Cl1 82.53(4) . . ?
C11 Lu1 Cl1 114.04(13) . . ?
C8 Lu1 Cl1 111.59(13) . . ?
C10 Lu1 Cl1 84.69(12) . . ?
C9 Lu1 Cl1 83.55(13) . . ?
C7 Lu1 Cl3 105.71(14) . . ?
N1 Lu1 Cl3 94.96(11) . . ?
Cl2 Lu1 Cl3 147.45(4) . . ?
C11 Lu1 Cl3 130.87(14) . . ?
C8 Lu1 Cl3 78.50(13) . . ?
C10 Lu1 Cl3 114.36(14) . . ?
C9 Lu1 Cl3 84.03(14) . . ?
Cl1 Lu1 Cl3 75.63(4) . . ?
C7 Lu1 Cl4 149.06(13) . . ?
N1 Lu1 Cl4 81.25(10) . . ?
Cl2 Lu1 Cl4 77.37(4) . . ?
C11 Lu1 Cl4 153.74(14) . . ?
C8 Lu1 Cl4 148.68(13) . . ?
C10 Lu1 Cl4 156.53(13) . . ?
C9 Lu1 Cl4 153.25(13) . . ?
Cl1 Lu1 Cl4 76.22(4) . . ?
Cl3 Lu1 Cl4 74.21(4) . . ?
C7 Lu1 Li1 151.0(2) . . ?
N1 Lu1 Li1 115.86(19) . . ?
Cl2 Lu1 Li1 45.34(18) . . ?
C11 Lu1 Li1 120.0(2) . . ?
C8 Lu1 Li1 157.6(2) . . ?
C10 Lu1 Li1 109.3(2) . . ?
C9 Lu1 Li1 126.2(2) . . ?
Cl1 Lu1 Li1 48.72(17) . . ?
Cl3 Lu1 Li1 102.57(18) . . ?
Cl4 Lu1 Li1 47.45(17) . . ?
C7 Lu1 Lu2 149.49(14) . . ?
N1 Lu1 Lu2 112.52(10) . . ?
Cl2 Lu1 Lu2 103.49(3) . . ?
C11 Lu1 Lu2 158.38(13) . . ?
C8 Lu1 Lu2 119.19(13) . . ?
C10 Lu1 Lu2 126.84(12) . . ?
C9 Lu1 Lu2 109.56(13) . . ?
Cl1 Lu1 Lu2 46.78(3) . . ?
Cl3 Lu1 Lu2 44.18(3) . . ?
Cl4 Lu1 Lu2 43.71(3) . . ?
Li1 Lu1 Lu2 58.39(18) . . ?
C28 Lu2 C32 32.29(18) . . ?
C28 Lu2 N2 68.02(16) . . ?
C32 Lu2 N2 85.06(17) . . ?
C28 Lu2 Cl5 109.89(13) . . ?
C32 Lu2 Cl5 81.60(13) . . ?
N2 Lu2 Cl5 95.09(11) . . ?
C28 Lu2 C31 52.63(19) . . ?
C32 Lu2 C31 31.50(19) . . ?
N2 Lu2 C31 116.01(17) . . ?
Cl5 Lu2 C31 85.20(14) . . ?
C28 Lu2 C29 32.32(17) . . ?
C32 Lu2 C29 52.92(17) . . ?
N2 Lu2 C29 89.86(16) . . ?
Cl5 Lu2 C29 133.66(13) . . ?
C31 Lu2 C29 52.05(18) . . ?
C28 Lu2 C30 52.58(18) . . ?
C32 Lu2 C30 52.31(19) . . ?
N2 Lu2 C30 119.07(17) . . ?
Cl5 Lu2 C30 115.11(14) . . ?
C31 Lu2 C30 31.37(19) . . ?
C29 Lu2 C30 31.17(18) . . ?
C28 Lu2 Cl4 133.45(13) . . ?
C32 Lu2 Cl4 116.56(14) . . ?
N2 Lu2 Cl4 157.66(11) . . ?
Cl5 Lu2 Cl4 83.37(5) . . ?
C31 Lu2 Cl4 86.14(14) . . ?
C29 Lu2 Cl4 107.37(13) . . ?
C30 Lu2 Cl4 81.12(14) . . ?
C28 Lu2 Cl3 102.63(13) . . ?
C32 Lu2 Cl3 130.52(13) . . ?
N2 Lu2 Cl3 93.92(11) . . ?
Cl5 Lu2 Cl3 147.31(4) . . ?
C31 Lu2 Cl3 118.40(14) . . ?
C29 Lu2 Cl3 77.64(13) . . ?
C30 Lu2 Cl3 87.21(14) . . ?
Cl4 Lu2 Cl3 76.59(4) . . ?
C28 Lu2 Cl1 149.28(13) . . ?
C32 Lu2 Cl1 153.38(13) . . ?
N2 Lu2 Cl1 81.69(11) . . ?
Cl5 Lu2 Cl1 76.74(4) . . ?
C31 Lu2 Cl1 155.97(14) . . ?
C29 Lu2 Cl1 149.28(13) . . ?
C30 Lu2 Cl1 153.08(14) . . ?
Cl4 Lu2 Cl1 76.25(4) . . ?
Cl3 Lu2 Cl1 73.59(4) . . ?
C28 Lu2 Li1 153.1(2) . . ?
C32 Lu2 Li1 121.1(2) . . ?
N2 Lu2 Li1 117.31(19) . . ?
Cl5 Lu2 Li1 45.30(17) . . ?
C31 Lu2 Li1 107.3(2) . . ?
C29 Lu2 Li1 152.5(2) . . ?
C30 Lu2 Li1 121.6(2) . . ?
Cl4 Lu2 Li1 47.96(17) . . ?
Cl3 Lu2 Li1 103.19(17) . . ?
Cl1 Lu2 Li1 48.68(16) . . ?
C28 Lu2 Lu1 146.30(13) . . ?
C32 Lu2 Lu1 160.12(14) . . ?
N2 Lu2 Lu1 113.16(10) . . ?
Cl5 Lu2 Lu1 103.61(3) . . ?
C31 Lu2 Lu1 128.91(14) . . ?
C29 Lu2 Lu1 116.51(12) . . ?
C30 Lu2 Lu1 109.23(13) . . ?
Cl4 Lu2 Lu1 46.58(3) . . ?
Cl3 Lu2 Lu1 44.35(3) . . ?
Cl1 Lu2 Lu1 43.97(3) . . ?
Li1 Lu2 Lu1 58.84(17) . . ?
C6 N1 C17 109.0(4) . . ?
C6 N1 C16 108.5(4) . . ?
C17 N1 C16 109.0(5) . . ?
C6 N1 Lu1 116.6(3) . . ?
C17 N1 Lu1 106.6(3) . . ?
C16 N1 Lu1 107.0(3) . . ?
C27 N2 C37 109.1(5) . . ?
C27 N2 C38 108.5(5) . . ?
C37 N2 C38 108.4(5) . . ?
C27 N2 Lu2 115.4(3) . . ?
C37 N2 Lu2 107.3(4) . . ?
C38 N2 Lu2 107.9(3) . . ?
C18 O1 C21 107.6(5) . . ?
C18 O1 Li1 122.0(5) . . ?
C21 O1 Li1 124.1(6) . . ?
C42 O2 C39 109.4(7) . . ?
C42 O2 Li1 123.0(6) . . ?
C39 O2 Li1 126.9(6) . . ?
C43 O3 C46 110.2(16) . . ?
C47 O4 C50 70(2) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.139
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.135

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

data_complex3a
_database_code_depnum_ccdc_archive 'CCDC 743598'
#TrackingRef 'complexes_2a_2b_and_3a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H30 B2 N Sc'
_chemical_formula_weight         315.00

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'
B B 0.0013 0.0007 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   9.4847(9)
_cell_length_b                   8.6593(9)
_cell_length_c                   22.574(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.259(2)
_cell_angle_gamma                90.00
_cell_volume                     1852.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    186.5
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9260
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      186.5
_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            9883
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.16
_reflns_number_total             3696
_reflns_number_gt                2690
_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^)+(0.1096P)^2^+0.7171P] 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         3696
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   0.761
_refine_ls_restrained_S_all      0.761
_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
Sc1 Sc 0.26760(4) 0.34679(5) 0.163950(18) 0.02451(16) Uani 1 1 d . . .
N1 N 0.38282(19) 0.5825(2) 0.14180(9) 0.0285(4) Uani 1 1 d . . .
B1 B 0.2427(3) 0.3689(3) 0.26605(13) 0.0339(6) Uani 1 1 d . . .
B2 B 0.4481(3) 0.1678(4) 0.14800(14) 0.0366(7) Uani 1 1 d . . .
C1 C 0.2266(2) 0.5776(2) 0.05174(10) 0.0239(5) Uani 1 1 d . . .
C2 C 0.1903(2) 0.6330(3) -0.00433(10) 0.0298(5) Uani 1 1 d . . .
H2 H 0.1126 0.5914 -0.0251 0.036 Uiso 1 1 calc R . .
C3 C 0.2669(2) 0.7484(3) -0.02992(11) 0.0332(5) Uani 1 1 d . . .
H3 H 0.2415 0.7838 -0.0677 0.040 Uiso 1 1 calc R . .
C4 C 0.3811(3) 0.8111(3) 0.00068(11) 0.0323(6) Uani 1 1 d . . .
H4 H 0.4331 0.8891 -0.0166 0.039 Uiso 1 1 calc R . .
C5 C 0.4190(2) 0.7595(3) 0.05651(11) 0.0302(5) Uani 1 1 d . . .
H5 H 0.4954 0.8038 0.0773 0.036 Uiso 1 1 calc R . .
C6 C 0.3433(2) 0.6410(2) 0.08207(10) 0.0249(5) Uani 1 1 d . . .
C7 C 0.1456(2) 0.4519(2) 0.07895(9) 0.0224(5) Uani 1 1 d . . .
C8 C 0.1580(2) 0.2928(3) 0.06596(10) 0.0258(5) Uani 1 1 d . . .
C9 C 0.0758(2) 0.2112(3) 0.10615(10) 0.0271(5) Uani 1 1 d . . .
C10 C 0.0090(2) 0.3192(3) 0.14257(10) 0.0270(5) Uani 1 1 d . . .
C11 C 0.0502(2) 0.4692(2) 0.12552(9) 0.0234(5) Uani 1 1 d . . .
C12 C 0.2345(3) 0.2246(3) 0.01536(11) 0.0352(6) Uani 1 1 d . . .
H12A H 0.1693 0.2084 -0.0177 0.053 Uiso 1 1 calc R . .
H12B H 0.2757 0.1278 0.0273 0.053 Uiso 1 1 calc R . .
H12C H 0.3074 0.2942 0.0040 0.053 Uiso 1 1 calc R . .
C13 C 0.0543(3) 0.0388(3) 0.10673(13) 0.0414(6) Uani 1 1 d . . .
H13A H 0.0368 0.0056 0.1463 0.062 Uiso 1 1 calc R . .
H13B H 0.1374 -0.0115 0.0933 0.062 Uiso 1 1 calc R . .
H13C H -0.0249 0.0124 0.0809 0.062 Uiso 1 1 calc R . .
C14 C -0.0970(2) 0.2865(3) 0.18870(11) 0.0358(6) Uani 1 1 d . . .
H14A H -0.1902 0.3077 0.1726 0.054 Uiso 1 1 calc R . .
H14B H -0.0777 0.3509 0.2227 0.054 Uiso 1 1 calc R . .
H14C H -0.0906 0.1799 0.2003 0.054 Uiso 1 1 calc R . .
C15 C -0.0128(3) 0.6167(3) 0.14611(11) 0.0321(5) Uani 1 1 d . . .
H15A H -0.1115 0.6189 0.1350 0.048 Uiso 1 1 calc R . .
H15B H 0.0337 0.7023 0.1282 0.048 Uiso 1 1 calc R . .
H15C H -0.0011 0.6239 0.1885 0.048 Uiso 1 1 calc R . .
C16 C 0.5385(2) 0.5577(3) 0.14826(13) 0.0430(7) Uani 1 1 d . . .
H16A H 0.5683 0.4909 0.1172 0.064 Uiso 1 1 calc R . .
H16B H 0.5612 0.5109 0.1860 0.064 Uiso 1 1 calc R . .
H16C H 0.5861 0.6551 0.1458 0.064 Uiso 1 1 calc R . .
C17 C 0.3459(3) 0.7031(3) 0.18600(11) 0.0367(6) Uani 1 1 d . . .
H17A H 0.3957 0.7968 0.1779 0.055 Uiso 1 1 calc R . .
H17B H 0.3720 0.6677 0.2252 0.055 Uiso 1 1 calc R . .
H17C H 0.2461 0.7222 0.1832 0.055 Uiso 1 1 calc R . .
H18 H 0.216(3) 0.255(3) 0.2434(11) 0.036(7) Uiso 1 1 d . . .
H24 H 0.484(3) 0.237(4) 0.1891(14) 0.063(9) Uiso 1 1 d . . .
H20 H 0.225(3) 0.378(3) 0.3135(14) 0.048(8) Uiso 1 1 d . . .
H19 H 0.358(3) 0.391(3) 0.2550(12) 0.047(8) Uiso 1 1 d . . .
H23 H 0.339(3) 0.113(4) 0.1596(13) 0.060(9) Uiso 1 1 d . . .
H22 H 0.423(3) 0.262(3) 0.1130(12) 0.045(7) Uiso 1 1 d . . .
H21 H 0.178(3) 0.455(3) 0.2385(12) 0.044(7) Uiso 1 1 d . . .
H25 H 0.522(3) 0.079(3) 0.1340(12) 0.051(8) Uiso 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
Sc1 0.0240(3) 0.0217(3) 0.0274(3) 0.00190(17) -0.00398(17) 0.00064(17)
N1 0.0257(10) 0.0263(10) 0.0329(11) -0.0014(8) -0.0068(8) -0.0016(8)
B1 0.0383(16) 0.0313(15) 0.0316(16) 0.0013(12) -0.0027(12) 0.0022(12)
B2 0.0348(16) 0.0318(15) 0.0427(17) 0.0010(13) -0.0044(13) 0.0098(13)
C1 0.0212(11) 0.0206(11) 0.0299(12) 0.0001(9) 0.0001(8) -0.0011(9)
C2 0.0246(12) 0.0322(13) 0.0323(13) 0.0032(10) -0.0044(9) -0.0038(10)
C3 0.0339(13) 0.0341(13) 0.0315(13) 0.0074(10) -0.0007(10) -0.0018(11)
C4 0.0322(13) 0.0255(12) 0.0396(14) 0.0024(10) 0.0078(10) -0.0049(10)
C5 0.0259(12) 0.0256(12) 0.0389(14) -0.0041(10) -0.0014(10) -0.0069(10)
C6 0.0248(11) 0.0222(11) 0.0275(12) -0.0019(9) -0.0007(9) 0.0021(9)
C7 0.0191(10) 0.0226(11) 0.0249(11) 0.0028(9) -0.0059(8) -0.0013(9)
C8 0.0221(11) 0.0237(11) 0.0310(12) -0.0035(9) -0.0053(9) -0.0009(9)
C9 0.0258(11) 0.0211(11) 0.0338(13) 0.0015(10) -0.0047(9) -0.0044(9)
C10 0.0219(11) 0.0287(12) 0.0300(12) 0.0044(10) -0.0030(9) -0.0027(9)
C11 0.0212(10) 0.0236(11) 0.0249(11) 0.0008(9) -0.0035(8) 0.0004(9)
C12 0.0340(13) 0.0339(13) 0.0376(14) -0.0064(11) 0.0009(10) 0.0025(11)
C13 0.0429(15) 0.0212(12) 0.0597(18) 0.0029(12) -0.0034(12) -0.0056(11)
C14 0.0287(13) 0.0397(14) 0.0391(14) 0.0053(11) 0.0024(10) -0.0047(11)
C15 0.0286(12) 0.0290(12) 0.0385(14) -0.0034(10) -0.0014(10) 0.0039(10)
C16 0.0242(12) 0.0412(15) 0.0623(18) 0.0102(13) -0.0141(11) -0.0057(11)
C17 0.0492(15) 0.0294(13) 0.0309(13) -0.0039(10) -0.0061(11) -0.0085(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
Sc1 B2 2.348(3) . ?
Sc1 B1 2.334(3) . ?
Sc1 N1 2.3775(19) . ?
Sc1 C7 2.382(2) . ?
Sc1 C11 2.447(2) . ?
Sc1 C8 2.452(2) . ?
Sc1 C9 2.491(2) . ?
Sc1 C10 2.493(2) . ?
Sc1 H18 2.04(2) . ?
Sc1 H24 2.31(3) . ?
Sc1 H19 2.23(3) . ?
Sc1 H23 2.14(3) . ?
Sc1 H22 2.04(3) . ?
Sc1 H21 2.13(3) . ?
N1 C6 1.475(3) . ?
N1 C16 1.493(3) . ?
N1 C17 1.495(3) . ?
B1 H18 1.14(3) . ?
B1 H20 1.09(3) . ?
B1 H19 1.15(3) . ?
B1 H21 1.13(3) . ?
B2 H24 1.15(3) . ?
B2 H23 1.18(3) . ?
B2 H22 1.16(3) . ?
B2 H25 1.10(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.384(3) . ?
C1 C7 1.479(3) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.415(3) . ?
C7 C11 1.422(3) . ?
C8 C9 1.409(3) . ?
C8 C12 1.498(3) . ?
C9 C10 1.412(3) . ?
C9 C13 1.507(3) . ?
C10 C11 1.414(3) . ?
C10 C14 1.502(3) . ?
C11 C15 1.492(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
B2 Sc1 B1 107.97(11) . . ?
B2 Sc1 N1 100.97(9) . . ?
B1 Sc1 N1 101.68(9) . . ?
B2 Sc1 C7 117.56(9) . . ?
B1 Sc1 C7 134.36(9) . . ?
N1 Sc1 C7 73.45(7) . . ?
B2 Sc1 C11 147.25(9) . . ?
B1 Sc1 C11 101.40(9) . . ?
N1 Sc1 C11 86.66(7) . . ?
C7 Sc1 C11 34.22(7) . . ?
B2 Sc1 C8 91.23(9) . . ?
B1 Sc1 C8 148.29(9) . . ?
N1 Sc1 C8 98.98(7) . . ?
C7 Sc1 C8 34.01(7) . . ?
C11 Sc1 C8 56.04(7) . . ?
B2 Sc1 C9 97.49(10) . . ?
B1 Sc1 C9 117.11(9) . . ?
N1 Sc1 C9 128.82(7) . . ?
C7 Sc1 C9 55.72(7) . . ?
C11 Sc1 C9 55.29(7) . . ?
C8 Sc1 C9 33.12(7) . . ?
B2 Sc1 C10 128.68(10) . . ?
B1 Sc1 C10 93.55(9) . . ?
N1 Sc1 C10 119.91(7) . . ?
C7 Sc1 C10 55.79(7) . . ?
C11 Sc1 C10 33.25(7) . . ?
C8 Sc1 C10 55.11(7) . . ?
C9 Sc1 C10 32.92(7) . . ?
B2 Sc1 H18 94.4(7) . . ?
B1 Sc1 H18 29.2(7) . . ?
N1 Sc1 H18 130.5(7) . . ?
C7 Sc1 H18 137.1(7) . . ?
C11 Sc1 H18 104.7(7) . . ?
C8 Sc1 H18 127.7(7) . . ?
C9 Sc1 H18 94.6(7) . . ?
C10 Sc1 H18 82.3(7) . . ?
B2 Sc1 H24 28.5(8) . . ?
B1 Sc1 H24 85.1(8) . . ?
N1 Sc1 H24 89.5(8) . . ?
C7 Sc1 H24 138.8(8) . . ?
C11 Sc1 H24 173.0(8) . . ?
C8 Sc1 H24 119.0(8) . . ?
C9 Sc1 H24 124.0(8) . . ?
C10 Sc1 H24 150.0(8) . . ?
H18 Sc1 H24 82.2(10) . . ?
B2 Sc1 H19 90.0(7) . . ?
B1 Sc1 H19 29.0(7) . . ?
N1 Sc1 H19 83.2(7) . . ?
C7 Sc1 H19 146.4(7) . . ?
C11 Sc1 H19 122.7(7) . . ?
C8 Sc1 H19 177.2(7) . . ?
C9 Sc1 H19 144.2(7) . . ?
C10 Sc1 H19 122.3(7) . . ?
H18 Sc1 H19 49.7(10) . . ?
H24 Sc1 H19 62.6(11) . . ?
B2 Sc1 H23 30.0(9) . . ?
B1 Sc1 H23 99.6(8) . . ?
N1 Sc1 H23 130.8(9) . . ?
C7 Sc1 H23 118.0(8) . . ?
C11 Sc1 H23 131.2(9) . . ?
C8 Sc1 H23 84.4(8) . . ?
C9 Sc1 H23 75.9(9) . . ?
C10 Sc1 H23 102.2(9) . . ?
H18 Sc1 H23 75.9(11) . . ?
H24 Sc1 H23 48.9(11) . . ?
H19 Sc1 H23 95.4(11) . . ?
B2 Sc1 H22 29.5(8) . . ?
B1 Sc1 H22 133.6(8) . . ?
N1 Sc1 H22 80.9(8) . . ?
C7 Sc1 H22 91.2(8) . . ?
C11 Sc1 H22 124.9(8) . . ?
C8 Sc1 H22 73.3(8) . . ?
C9 Sc1 H22 93.7(8) . . ?
C10 Sc1 H22 125.7(8) . . ?
H18 Sc1 H22 123.9(11) . . ?
H24 Sc1 H22 48.5(11) . . ?
H19 Sc1 H22 108.8(10) . . ?
H23 Sc1 H22 53.0(11) . . ?
B2 Sc1 H21 136.6(7) . . ?
B1 Sc1 H21 29.0(7) . . ?
N1 Sc1 H21 89.5(7) . . ?
C7 Sc1 H21 105.8(7) . . ?
C11 Sc1 H21 74.5(7) . . ?
C8 Sc1 H21 128.9(7) . . ?
C9 Sc1 H21 108.3(7) . . ?
C10 Sc1 H21 77.0(7) . . ?
H18 Sc1 H21 50.3(10) . . ?
H24 Sc1 H21 111.4(11) . . ?
H19 Sc1 H21 49.2(10) . . ?
H23 Sc1 H21 126.0(11) . . ?
H22 Sc1 H21 157.2(11) . . ?
C6 N1 C16 110.69(18) . . ?
C6 N1 C17 108.19(18) . . ?
C16 N1 C17 106.99(19) . . ?
C6 N1 Sc1 112.64(13) . . ?
C16 N1 Sc1 108.47(14) . . ?
C17 N1 Sc1 109.72(14) . . ?
Sc1 B1 H18 60.9(12) . . ?
Sc1 B1 H20 176.9(15) . . ?
H18 B1 H20 117(2) . . ?
Sc1 B1 H19 70.4(14) . . ?
H18 B1 H19 104.1(19) . . ?
H20 B1 H19 113(2) . . ?
Sc1 B1 H21 65.5(13) . . ?
H18 B1 H21 102.6(19) . . ?
H20 B1 H21 113(2) . . ?
H19 B1 H21 105.6(19) . . ?
Sc1 B2 H24 74.2(15) . . ?
Sc1 B2 H23 65.1(15) . . ?
H24 B2 H23 106(2) . . ?
Sc1 B2 H22 60.4(13) . . ?
H24 B2 H22 103(2) . . ?
H23 B2 H22 106(2) . . ?
Sc1 B2 H25 170.6(15) . . ?
H24 B2 H25 115(2) . . ?
H23 B2 H25 111(2) . . ?
H22 B2 H25 115(2) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 C7 120.13(19) . . ?
C2 C1 C7 121.31(19) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 N1 118.87(19) . . ?
C5 C6 N1 121.1(2) . . ?
C8 C7 C11 108.40(19) . . ?
C8 C7 C1 125.6(2) . . ?
C11 C7 C1 125.86(19) . . ?
C8 C7 Sc1 75.70(12) . . ?
C11 C7 Sc1 75.39(12) . . ?
C1 C7 Sc1 111.84(13) . . ?
C7 C8 C9 107.62(19) . . ?
C7 C8 C12 126.0(2) . . ?
C9 C8 C12 126.2(2) . . ?
C7 C8 Sc1 70.30(12) . . ?
C9 C8 Sc1 74.96(13) . . ?
C12 C8 Sc1 124.21(15) . . ?
C10 C9 C8 108.37(19) . . ?
C10 C9 C13 126.0(2) . . ?
C8 C9 C13 125.5(2) . . ?
C10 C9 Sc1 73.63(13) . . ?
C8 C9 Sc1 71.93(13) . . ?
C13 C9 Sc1 123.98(16) . . ?
C11 C10 C9 108.35(19) . . ?
C11 C10 C14 124.1(2) . . ?
C9 C10 C14 127.4(2) . . ?
C11 C10 Sc1 71.59(12) . . ?
C9 C10 Sc1 73.46(13) . . ?
C14 C10 Sc1 124.32(16) . . ?
C10 C11 C7 107.20(19) . . ?
C10 C11 C15 125.7(2) . . ?
C7 C11 C15 126.5(2) . . ?
C10 C11 Sc1 75.15(12) . . ?
C7 C11 Sc1 70.39(11) . . ?
C15 C11 Sc1 127.04(15) . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.16
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050

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