# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 1417785'
_audit_update_record             
;
2015-08-09 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C138 H173 Cd11 Cl7 N10 La3 O49), C4 H10 O'
_chemical_formula_sum            'C280 H356 Cd22 Cl14 La6 N20 O99'
_chemical_formula_weight         9388.41

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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/n
_symmetry_space_group_name_Hall  -P2yac

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

_cell_length_a                   25.333(13)
_cell_length_b                   24.730(10)
_cell_length_c                   40.341(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.579(16)
_cell_angle_gamma                90.00
_cell_volume                     25053(20)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    48912
_cell_measurement_theta_min      1.3677
_cell_measurement_theta_max      28.1098

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9208
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.568732
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            42864
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             42864
_reflns_number_gt                23804
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Some uncoordinated solvent molecules such as MeOH, EtOEt and H2O molecules 
 were found to be badly disordered. Attempts to model the disorder were 
 unsatisfactory. The contributions to the scattering factors due to these 
 solvent molecules were removed by use of the utility SQUEEZE (Sluis and 
 Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated 
 in WinGX (Farrugia, 1999).

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1558P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         42864
_refine_ls_number_parameters     1990
_refine_ls_number_restraints     1335
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2715
_refine_ls_wR_factor_gt          0.2440
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.043
_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
La1 La 1.46870(3) 0.41809(3) 0.866959(17) 0.02704(17) Uani 1 1 d U . .
La2 La 1.35126(3) 0.03064(3) 0.874624(19) 0.03308(19) Uani 1 1 d U . .
La3 La 1.02137(3) 0.25881(3) 0.885848(18) 0.03030(18) Uani 1 1 d U . .
Cd1 Cd 1.56648(4) 0.30490(4) 0.88316(3) 0.0400(2) Uani 1 1 d U . .
Cd2 Cd 1.56506(5) 0.22165(4) 0.95846(3) 0.0499(3) Uani 1 1 d U . .
Cd3 Cd 1.45010(4) 0.14966(4) 0.87140(3) 0.0423(3) Uani 1 1 d U . .
Cd4 Cd 1.22319(4) -0.03800(4) 0.88369(3) 0.0452(3) Uani 1 1 d U . .
Cd5 Cd 1.15859(5) -0.01334(4) 0.95789(3) 0.0508(3) Uani 1 1 d U . .
Cd6 Cd 1.10299(4) 0.12211(4) 0.88118(3) 0.0447(3) Uani 1 1 d U . .
Cd7 Cd 0.98865(4) 0.40790(4) 0.88491(3) 0.0398(2) Uani 1 1 d U . .
Cd8 Cd 1.03041(4) 0.49088(4) 0.95841(2) 0.0380(2) Uani 1 1 d U . .
Cd9 Cd 1.17581(4) 0.46930(4) 0.88614(3) 0.0379(2) Uani 1 1 d U . .
Cd10 Cd 1.28894(4) 0.45283(4) 0.95110(3) 0.0406(2) Uani 1 1 d U . .
Cd11 Cd 1.32867(4) 0.47568(4) 0.85421(3) 0.0385(2) Uani 1 1 d U . .
Cl1 Cl 1.35217(17) 0.41727(16) 0.99878(10) 0.0631(11) Uani 1 1 d U . .
Cl2 Cl 1.23074(13) 0.44880(13) 0.83532(9) 0.0449(8) Uani 1 1 d U . .
Cl3 Cl 1.21075(14) 0.39040(13) 0.92744(9) 0.0481(9) Uani 1 1 d U . .
Cl4 Cl 1.12378(14) 0.50392(15) 0.94106(9) 0.0522(9) Uani 1 1 d U . .
Cl5 Cl 1.20277(18) -0.07330(18) 1.00400(11) 0.0682(11) Uani 1 1 d U . .
Cl6 Cl 1.6140(2) 0.25650(19) 1.01174(11) 0.0824(15) Uani 1 1 d U . .
Cl7 Cl 0.93539(13) 0.49132(16) 0.97941(9) 0.0529(9) Uani 1 1 d U . .
N1 N 1.3251(4) 0.5671(4) 0.8548(3) 0.040(3) Uani 1 1 d U . .
N2 N 1.5148(5) 0.4974(4) 0.8388(3) 0.044(3) Uani 1 1 d U . .
N3 N 1.6299(4) 0.2884(4) 0.8491(3) 0.039(3) Uani 1 1 d U . .
N4 N 1.5510(5) 0.4498(5) 0.6639(3) 0.051(3) Uani 1 1 d U . .
N5 N 1.5301(4) 0.1141(4) 0.8601(3) 0.043(3) Uani 1 1 d U . .
N6 N 1.4064(4) -0.0372(4) 0.8422(3) 0.044(3) Uani 1 1 d U . .
N7 N 1.1829(5) -0.0949(4) 0.8421(3) 0.047(3) Uani 1 1 d U . .
N8 N 1.0431(5) 0.0539(4) 0.8662(3) 0.046(3) Uani 1 1 d U . .
N9 N 0.9381(5) 0.2127(5) 0.8502(3) 0.054(3) Uani 1 1 d U . .
N10 N 1.1466(4) 0.5547(4) 0.8689(3) 0.040(3) Uani 1 1 d U . .
O1 O 1.5070(4) 0.4839(4) 0.9173(3) 0.053(3) Uani 1 1 d U . .
O2 O 1.4166(3) 0.4952(3) 0.8762(2) 0.039(2) Uani 1 1 d U . .
O3 O 1.6382(4) 0.3616(3) 0.9179(2) 0.050(2) Uani 1 1 d U . .
O4 O 1.5596(3) 0.3993(3) 0.8737(2) 0.039(2) Uani 1 1 d U . .
O5 O 1.6294(5) 0.1508(4) 0.9543(3) 0.075(3) Uani 1 1 d U . .
O6 O 1.6059(4) 0.2318(3) 0.9112(2) 0.043(2) Uani 1 1 d U . .
O7 O 1.5098(3) 0.4949(3) 0.5968(2) 0.042(2) Uani 1 1 d U . .
O8 O 1.4873(4) 0.5846(3) 0.5600(2) 0.046(2) Uani 1 1 d U . .
O9 O 1.4136(4) -0.0192(4) 0.9235(3) 0.063(3) Uani 1 1 d U . .
O10 O 1.4420(4) 0.0583(3) 0.8868(2) 0.044(2) Uani 1 1 d U . .
O11 O 1.2620(4) -0.1242(4) 0.9122(3) 0.059(3) Uani 1 1 d U . .
O12 O 1.3109(4) -0.0550(3) 0.8760(2) 0.041(2) Uani 1 1 d U . .
O13 O 1.0706(4) -0.0567(4) 0.9460(3) 0.064(3) Uani 1 1 d U . .
O14 O 1.1489(4) -0.0587(4) 0.9081(2) 0.051(2) Uani 1 1 d U . .
O15 O 0.9655(4) 0.2228(4) 0.9316(2) 0.054(3) Uani 1 1 d U . .
O16 O 1.0265(3) 0.1633(3) 0.8962(2) 0.042(2) Uani 1 1 d U . .
O17 O 0.8956(3) 0.4062(4) 0.9001(2) 0.048(2) Uani 1 1 d U . .
O18 O 0.9485(3) 0.3218(3) 0.8791(2) 0.043(2) Uani 1 1 d U . .
O19 O 1.3318(3) 0.5424(3) 0.9551(2) 0.047(2) Uani 1 1 d U . .
O20 O 1.2499(3) 0.5153(3) 0.9119(2) 0.040(2) Uani 1 1 d U . .
O21 O 1.3779(4) 0.3833(3) 0.8702(2) 0.048(2) Uani 1 1 d U . .
O22 O 1.3312(4) 0.4272(3) 0.9044(2) 0.045(2) Uani 1 1 d U . .
O23 O 1.3460(4) 0.4554(4) 0.8020(3) 0.053(3) Uani 1 1 d U . .
O24 O 1.4271(4) 0.4169(4) 0.8109(2) 0.045(2) Uani 1 1 d U . .
O25 O 1.5269(4) 0.2992(4) 0.9315(3) 0.053(3) Uani 1 1 d U . .
O26 O 1.4741(4) 0.3714(4) 0.9220(2) 0.051(2) Uani 1 1 d U . .
O27 O 1.4865(4) 0.2343(3) 0.8582(2) 0.045(2) Uani 1 1 d U . .
O28 O 1.4856(3) 0.3237(3) 0.8517(2) 0.043(2) Uani 1 1 d U . .
O29 O 1.4944(4) 0.1601(4) 0.9302(3) 0.062(3) Uani 1 1 d U . .
O30 O 1.5049(5) 0.1713(5) 0.9848(3) 0.080(4) Uani 1 1 d U . .
O31 O 1.3891(4) 0.2021(4) 0.8934(3) 0.069(3) Uani 1 1 d U . .
O32 O 1.3455(5) 0.1253(4) 0.8831(3) 0.066(3) Uani 1 1 d U . .
O33 O 1.3486(3) 0.0672(3) 0.8196(2) 0.041(2) Uani 1 1 d U . .
O34 O 1.4027(4) 0.1399(4) 0.8165(2) 0.047(2) Uani 1 1 d U . .
O35 O 1.2544(4) 0.0375(4) 0.8581(2) 0.048(2) Uani 1 1 d U . .
O36 O 1.1710(4) 0.0625(3) 0.8660(2) 0.048(2) Uani 1 1 d U . .
O37 O 1.3168(5) 0.0403(4) 0.9293(3) 0.072(3) Uani 1 1 d U . .
O38 O 1.2360(4) 0.0049(4) 0.9353(3) 0.057(3) Uani 1 1 d U . .
O39 O 1.1273(5) 0.0514(5) 0.9917(3) 0.081(4) Uani 1 1 d U . .
O40 O 1.1148(4) 0.0716(4) 0.9369(3) 0.053(3) Uani 1 1 d U . .
O41 O 1.1680(4) 0.1692(4) 0.9128(3) 0.056(3) Uani 1 1 d U . .
O42 O 1.1119(4) 0.2408(3) 0.9024(3) 0.049(2) Uani 1 1 d U . .
O43 O 1.0967(4) 0.1618(4) 0.8282(3) 0.055(3) Uani 1 1 d U . .
O44 O 1.0487(4) 0.2380(3) 0.8328(2) 0.042(2) Uani 1 1 d U . .
O45 O 1.0418(4) 0.3109(3) 0.9382(2) 0.043(2) Uani 1 1 d U . .
O46 O 1.0244(3) 0.4007(3) 0.9413(2) 0.040(2) Uani 1 1 d U . .
O47 O 1.0510(3) 0.3480(3) 0.8682(2) 0.044(2) Uani 1 1 d U . .
O48 O 1.0969(3) 0.4242(3) 0.8665(2) 0.041(2) Uani 1 1 d U . .
O49 O 1.2292(4) 0.4930(4) 0.9881(3) 0.057(3) Uani 1 1 d U . .
H49A H 1.2452 0.5166 0.9996 0.086 Uiso 1 1 calc R . .
C1 C 1.5470(6) 0.4718(6) 0.9461(4) 0.064(4) Uani 1 1 d U . .
H1A H 1.5334 0.4818 0.9663 0.096 Uiso 1 1 calc R . .
H1B H 1.5789 0.4918 0.9442 0.096 Uiso 1 1 calc R . .
H1C H 1.5548 0.4338 0.9465 0.096 Uiso 1 1 calc R . .
C2 C 1.4825(6) 0.5342(5) 0.9169(3) 0.046(3) Uani 1 1 d U . .
C3 C 1.5042(7) 0.5786(6) 0.9363(4) 0.069(5) Uani 1 1 d U . .
H3A H 1.5361 0.5745 0.9504 0.083 Uiso 1 1 calc R . .
C4 C 1.4783(6) 0.6282(6) 0.9345(4) 0.057(4) Uani 1 1 d U . .
H4B H 1.4931 0.6578 0.9466 0.068 Uiso 1 1 calc R . .
C5 C 1.4294(7) 0.6325(6) 0.9142(4) 0.064(4) Uani 1 1 d U . .
H5A H 1.4108 0.6650 0.9140 0.076 Uiso 1 1 calc R . .
C6 C 1.4075(5) 0.5909(5) 0.8944(4) 0.045(3) Uani 1 1 d U . .
C7 C 1.4338(6) 0.5379(5) 0.8944(4) 0.045(3) Uani 1 1 d U . .
C8 C 1.3558(5) 0.6014(6) 0.8733(4) 0.048(4) Uani 1 1 d U . .
H8A H 1.3436 0.6369 0.8732 0.057 Uiso 1 1 calc R . .
C9 C 1.2793(5) 0.5896(5) 0.8318(3) 0.042(3) Uani 1 1 d U . .
H9A H 1.2721 0.6262 0.8385 0.050 Uiso 1 1 calc R . .
H9B H 1.2478 0.5680 0.8332 0.050 Uiso 1 1 calc R . .
C10 C 1.2917(5) 0.5900(6) 0.7950(4) 0.047(4) Uani 1 1 d U . .
H10A H 1.3165 0.6192 0.7926 0.057 Uiso 1 1 calc R . .
H10B H 1.3096 0.5564 0.7909 0.057 Uiso 1 1 calc R . .
C11 C 1.2434(6) 0.5965(5) 0.7676(4) 0.051(4) Uani 1 1 d U . .
H11B H 1.2186 0.5673 0.7698 0.076 Uiso 1 1 calc R . .
H11C H 1.2255 0.6302 0.7714 0.076 Uiso 1 1 calc R . .
C12 C 1.6776(6) 0.3416(6) 0.9451(4) 0.052(4) Uani 1 1 d U . .
H12A H 1.6948 0.3716 0.9572 0.079 Uiso 1 1 calc R . .
H12B H 1.7037 0.3201 0.9360 0.079 Uiso 1 1 calc R . .
H12C H 1.6600 0.3199 0.9601 0.079 Uiso 1 1 calc R . .
C13 C 1.6467(5) 0.4112(5) 0.9043(3) 0.037(3) Uani 1 1 d U . .
C14 C 1.6923(5) 0.4414(5) 0.9139(4) 0.045(3) Uani 1 1 d U . .
H14A H 1.7186 0.4282 0.9302 0.055 Uiso 1 1 calc R . .
C15 C 1.6992(6) 0.4946(5) 0.8983(4) 0.052(4) Uani 1 1 d U . .
H15A H 1.7303 0.5146 0.9034 0.063 Uiso 1 1 calc R . .
C16 C 1.6553(6) 0.5141(6) 0.8747(4) 0.056(4) Uani 1 1 d U . .
H16A H 1.6581 0.5479 0.8650 0.068 Uiso 1 1 calc R . .
C17 C 1.6073(5) 0.4831(5) 0.8658(3) 0.038(3) Uani 1 1 d U . .
C18 C 1.6038(5) 0.4298(5) 0.8805(3) 0.041(3) Uani 1 1 d U . .
C19 C 1.5633(5) 0.5115(5) 0.8445(3) 0.043(3) Uani 1 1 d U . .
H19A H 1.5724 0.5431 0.8342 0.052 Uiso 1 1 calc R . .
C20 C 1.4786(6) 0.5345(5) 0.8155(4) 0.047(3) Uani 1 1 d U . .
H20B H 1.4882 0.5719 0.8204 0.070 Uiso 1 1 calc R . .
H20C H 1.4420 0.5294 0.8194 0.070 Uiso 1 1 calc R . .
C21 C 1.6495(7) 0.1125(6) 0.9804(5) 0.079(5) Uani 1 1 d U . .
H21A H 1.6875 0.1161 0.9853 0.119 Uiso 1 1 calc R . .
H21B H 1.6408 0.0764 0.9729 0.119 Uiso 1 1 calc R . .
H21C H 1.6335 0.1198 1.0002 0.119 Uiso 1 1 calc R . .
C22 C 1.6559(6) 0.1519(6) 0.9264(4) 0.049(4) Uani 1 1 d U . .
C23 C 1.6957(7) 0.1139(6) 0.9185(5) 0.065(4) Uani 1 1 d U . .
H23A H 1.7045 0.0851 0.9330 0.078 Uiso 1 1 calc R . .
C24 C 1.7218(7) 0.1183(6) 0.8901(5) 0.067(5) Uani 1 1 d U . .
H24A H 1.7461 0.0922 0.8854 0.080 Uiso 1 1 calc R . .
C25 C 1.7106(6) 0.1625(6) 0.8689(4) 0.060(4) Uani 1 1 d U . .
H25A H 1.7291 0.1669 0.8507 0.072 Uiso 1 1 calc R . .
C26 C 1.6711(5) 0.2011(5) 0.8750(3) 0.037(3) Uani 1 1 d U . .
C27 C 1.6418(5) 0.1988(5) 0.9041(3) 0.041(3) Uani 1 1 d U . .
C28 C 1.6623(5) 0.2474(5) 0.8515(4) 0.042(3) Uani 1 1 d U . .
H28A H 1.6848 0.2471 0.8351 0.050 Uiso 1 1 calc R . .
C29 C 1.6320(5) 0.3274(5) 0.8207(3) 0.038(3) Uani 1 1 d U . .
H29A H 1.6650 0.3222 0.8115 0.045 Uiso 1 1 calc R . .
H29B H 1.6318 0.3641 0.8293 0.045 Uiso 1 1 calc R . .
C30 C 1.5857(6) 0.3204(5) 0.7932(4) 0.049(4) Uani 1 1 d U . .
H30A H 1.5533 0.3181 0.8035 0.059 Uiso 1 1 calc R . .
H30B H 1.5901 0.2861 0.7822 0.059 Uiso 1 1 calc R . .
C31 C 1.5777(6) 0.3645(5) 0.7661(4) 0.049(4) Uani 1 1 d U . .
H31A H 1.5712 0.3987 0.7766 0.059 Uiso 1 1 calc R . .
H31B H 1.6104 0.3682 0.7561 0.059 Uiso 1 1 calc R . .
C32 C 1.5326(6) 0.3531(6) 0.7389(4) 0.058(4) Uani 1 1 d U . .
H32A H 1.5006 0.3473 0.7493 0.069 Uiso 1 1 calc R . .
H32B H 1.5402 0.3195 0.7281 0.069 Uiso 1 1 calc R . .
C33 C 1.5202(6) 0.3971(6) 0.7114(4) 0.059(4) Uani 1 1 d U . .
H33A H 1.4904 0.3848 0.6956 0.070 Uiso 1 1 calc R . .
H33B H 1.5090 0.4297 0.7219 0.070 Uiso 1 1 calc R . .
C34 C 1.5659(7) 0.4116(6) 0.6920(4) 0.066(5) Uani 1 1 d U . .
H34A H 1.5945 0.4274 0.7073 0.079 Uiso 1 1 calc R . .
H34B H 1.5794 0.3786 0.6831 0.079 Uiso 1 1 calc R . .
C35 C 1.5587(6) 0.4988(6) 0.6692(4) 0.055(4) Uani 1 1 d U . .
H35A H 1.5754 0.5072 0.6905 0.066 Uiso 1 1 calc R . .
C36 C 1.5458(5) 0.5452(5) 0.6475(3) 0.042(3) Uani 1 1 d U . .
C37 C 1.5537(7) 0.5985(6) 0.6636(5) 0.070(5) Uani 1 1 d U . .
H37A H 1.5680 0.6005 0.6860 0.084 Uiso 1 1 calc R . .
C38 C 1.5401(7) 0.6466(7) 0.6457(5) 0.077(5) Uani 1 1 d U . .
H38A H 1.5459 0.6801 0.6560 0.092 Uiso 1 1 calc R . .
C39 C 1.5165(7) 0.6424(6) 0.6104(4) 0.065(4) Uani 1 1 d U . .
H39A H 1.5068 0.6741 0.5988 0.078 Uiso 1 1 calc R . .
C40 C 1.5079(6) 0.5919(6) 0.5932(4) 0.051(4) Uani 1 1 d U . .
C41 C 1.5218(5) 0.5408(5) 0.6130(4) 0.043(3) Uani 1 1 d U . .
C42 C 1.4708(8) 0.6324(7) 0.5391(5) 0.083(6) Uani 1 1 d U . .
H42A H 1.4579 0.6209 0.5167 0.125 Uiso 1 1 calc R . .
H42B H 1.5007 0.6560 0.5386 0.125 Uiso 1 1 calc R . .
H42C H 1.4430 0.6513 0.5483 0.125 Uiso 1 1 calc R . .
C43 C 1.3932(7) -0.0531(7) 0.9502(4) 0.074(5) Uani 1 1 d U . .
H43A H 1.4228 -0.0670 0.9651 0.111 Uiso 1 1 calc R . .
H43B H 1.3726 -0.0826 0.9399 0.111 Uiso 1 1 calc R . .
H43C H 1.3714 -0.0313 0.9626 0.111 Uiso 1 1 calc R . .
C44 C 1.4678(6) -0.0130(6) 0.9240(4) 0.049(4) Uani 1 1 d U . .
C45 C 1.5081(7) -0.0465(7) 0.9430(5) 0.076(5) Uani 1 1 d U . .
H45A H 1.4980 -0.0742 0.9564 0.091 Uiso 1 1 calc R . .
C46 C 1.5604(8) -0.0373(7) 0.9411(5) 0.081(5) Uani 1 1 d U . .
H46A H 1.5862 -0.0572 0.9544 0.098 Uiso 1 1 calc R . .
C47 C 1.5758(6) 0.0023(6) 0.9191(4) 0.070(5) Uani 1 1 d DU . .
H47A H 1.6116 0.0065 0.9168 0.085 Uiso 1 1 calc R . .
C48 C 1.5364(5) 0.0367(5) 0.8999(4) 0.052(4) Uani 1 1 d DU . .
C49 C 1.4818(6) 0.0282(5) 0.9019(4) 0.048(4) Uani 1 1 d U . .
C50 C 1.5559(6) 0.0742(5) 0.8760(4) 0.048(4) Uani 1 1 d U . .
H50A H 1.5907 0.0688 0.8717 0.057 Uiso 1 1 calc R . .
C51 C 1.5576(5) 0.1436(5) 0.8344(3) 0.044(3) Uani 1 1 d U . .
H51A H 1.5953 0.1354 0.8382 0.053 Uiso 1 1 calc R . .
H51B H 1.5534 0.1822 0.8372 0.053 Uiso 1 1 calc R . .
C52 C 1.5352(6) 0.1278(5) 0.7981(3) 0.044(3) Uani 1 1 d U . .
H52A H 1.4968 0.1320 0.7950 0.053 Uiso 1 1 calc R . .
H52B H 1.5431 0.0901 0.7943 0.053 Uiso 1 1 calc R . .
C53 C 1.5596(6) 0.1637(6) 0.7717(4) 0.057(4) Uani 1 1 d U . .
H53B H 1.5466 0.2004 0.7731 0.086 Uiso 1 1 calc R . .
H53C H 1.5980 0.1646 0.7775 0.086 Uiso 1 1 calc R . .
C54 C 1.2356(7) -0.1638(7) 0.9336(5) 0.080(5) Uani 1 1 d U . .
H54A H 1.2613 -0.1898 0.9431 0.120 Uiso 1 1 calc R . .
H54B H 1.2072 -0.1821 0.9199 0.120 Uiso 1 1 calc R . .
H54C H 1.2215 -0.1446 0.9511 0.120 Uiso 1 1 calc R . .
C55 C 1.3070(6) -0.1453(6) 0.8996(4) 0.055(4) Uani 1 1 d U . .
C56 C 1.3261(9) -0.1975(7) 0.9024(6) 0.089(6) Uani 1 1 d U . .
H56A H 1.3093 -0.2220 0.9151 0.107 Uiso 1 1 calc R . .
C57 C 1.3693(11) -0.2153(11) 0.8873(7) 0.126(9) Uani 1 1 d U . .
H57A H 1.3815 -0.2507 0.8900 0.151 Uiso 1 1 calc R . .
C58 C 1.3943(8) -0.1779(8) 0.8676(6) 0.091(6) Uani 1 1 d U . .
H58A H 1.4217 -0.1896 0.8561 0.110 Uiso 1 1 calc R . .
C59 C 1.3781(6) -0.1235(6) 0.8652(4) 0.054(4) Uani 1 1 d U . .
C60 C 1.3311(5) -0.1052(5) 0.8784(4) 0.044(3) Uani 1 1 d U . .
C61 C 1.4100(6) -0.0895(6) 0.8444(4) 0.052(4) Uani 1 1 d U . .
H61A H 1.4339 -0.1069 0.8324 0.063 Uiso 1 1 calc R . .
C62 C 1.4427(6) -0.0125(6) 0.8192(4) 0.052(4) Uani 1 1 d U . .
H62A H 1.4778 -0.0287 0.8237 0.063 Uiso 1 1 calc R . .
H62B H 1.4463 0.0260 0.8235 0.063 Uiso 1 1 calc R . .
C63 C 1.4195(6) -0.0221(6) 0.7816(4) 0.057(4) Uani 1 1 d U . .
H63A H 1.3829 -0.0095 0.7778 0.069 Uiso 1 1 calc R . .
H63B H 1.4195 -0.0605 0.7768 0.069 Uiso 1 1 calc R . .
C64 C 1.4536(6) 0.0089(6) 0.7575(4) 0.052(4) Uani 1 1 d U . .
H64B H 1.4509 0.0475 0.7611 0.078 Uiso 1 1 calc R . .
H64C H 1.4907 -0.0013 0.7628 0.078 Uiso 1 1 calc R . .
C65 C 1.0314(8) -0.0571(8) 0.9699(5) 0.093(6) Uani 1 1 d U . .
H65A H 1.0024 -0.0806 0.9618 0.139 Uiso 1 1 calc R . .
H65B H 1.0181 -0.0211 0.9722 0.139 Uiso 1 1 calc R . .
H65C H 1.0480 -0.0697 0.9912 0.139 Uiso 1 1 calc R . .
C66 C 1.0619(7) -0.0851(6) 0.9156(5) 0.066(5) Uani 1 1 d U . .
C67 C 1.0125(8) -0.1093(7) 0.9042(5) 0.084(6) Uani 1 1 d U . .
H67A H 0.9838 -0.1055 0.9162 0.101 Uiso 1 1 calc R . .
C68 C 1.0072(7) -0.1395(7) 0.8742(5) 0.072(5) Uani 1 1 d U . .
H68A H 0.9754 -0.1576 0.8674 0.086 Uiso 1 1 calc R . .
C69 C 1.0496(7) -0.1429(7) 0.8544(5) 0.078(5) Uani 1 1 d U . .
H69A H 1.0456 -0.1630 0.8348 0.093 Uiso 1 1 calc R . .
C70 C 1.0988(6) -0.1147(5) 0.8650(4) 0.051(4) Uani 1 1 d U . .
C71 C 1.1054(6) -0.0859(5) 0.8962(3) 0.042(3) Uani 1 1 d U . .
C72 C 1.1387(7) -0.1179(6) 0.8416(4) 0.062(4) Uani 1 1 d U . .
H72A H 1.1296 -0.1408 0.8235 0.074 Uiso 1 1 calc R . .
C73 C 1.2142(7) -0.1046(6) 0.8139(4) 0.071(5) Uani 1 1 d DU . .
H73A H 1.2509 -0.1118 0.8230 0.086 Uiso 1 1 calc R . .
H73B H 1.2004 -0.1366 0.8018 0.086 Uiso 1 1 calc R . .
C74 C 1.2131(8) -0.0597(8) 0.7905(5) 0.094(6) Uani 1 1 d DU . .
H74A H 1.2277 -0.0272 0.8016 0.113 Uiso 1 1 calc R A 1
H74B H 1.1771 -0.0524 0.7801 0.113 Uiso 1 1 calc R A 1
C75 C 1.2502(12) -0.0806(10) 0.7631(6) 0.048(5) Uani 0.524(19) 1 d PU . 1
H75B H 1.2843 -0.0642 0.7710 0.072 Uiso 0.524(19) 1 calc PR . 1
H75C H 1.2548 -0.1187 0.7687 0.072 Uiso 0.524(19) 1 calc PR . 1
C76 C 1.2549(12) -0.0379(12) 0.7647(7) 0.048(5) Uani 0.476(19) 1 d PU . 2
H76A H 1.2637 -0.0009 0.7711 0.072 Uiso 0.476(19) 1 calc PR . 2
H76B H 1.2873 -0.0588 0.7699 0.072 Uiso 0.476(19) 1 calc PR . 2
C77 C 0.9395(7) 0.2558(7) 0.9544(5) 0.075(5) Uani 1 1 d U . .
H77A H 0.9439 0.2393 0.9761 0.112 Uiso 1 1 calc R . .
H77B H 0.9022 0.2586 0.9463 0.112 Uiso 1 1 calc R . .
H77C H 0.9552 0.2912 0.9559 0.112 Uiso 1 1 calc R . .
C78 C 0.9525(6) 0.1661(6) 0.9299(4) 0.057(4) Uani 1 1 d U . .
C79 C 0.9127(7) 0.1430(6) 0.9448(5) 0.069(5) Uani 1 1 d U . .
H79A H 0.8932 0.1635 0.9581 0.083 Uiso 1 1 calc R . .
C80 C 0.9016(8) 0.0879(7) 0.9396(5) 0.079(5) Uani 1 1 d U . .
H80A H 0.8735 0.0720 0.9487 0.095 Uiso 1 1 calc R . .
C81 C 0.9328(7) 0.0569(7) 0.9207(5) 0.076(5) Uani 1 1 d U . .
H81A H 0.9264 0.0200 0.9188 0.091 Uiso 1 1 calc R . .
C82 C 0.9754(6) 0.0800(6) 0.9036(4) 0.059(4) Uani 1 1 d DU . .
C83 C 0.9842(6) 0.1378(6) 0.9094(4) 0.051(4) Uani 1 1 d U . .
C84 C 1.0022(6) 0.0455(5) 0.8819(4) 0.056(4) Uani 1 1 d DU . .
H84A H 0.9873 0.0112 0.8785 0.067 Uiso 1 1 calc R . .
C85 C 1.0578(6) 0.0115(5) 0.8417(3) 0.041(3) Uani 1 1 d U . .
H85A H 1.0956 0.0035 0.8462 0.049 Uiso 1 1 calc R . .
H85B H 1.0382 -0.0216 0.8443 0.049 Uiso 1 1 calc R . .
C86 C 1.0442(6) 0.0332(5) 0.8066(4) 0.049(4) Uani 1 1 d U . .
H86A H 1.0594 0.0690 0.8053 0.059 Uiso 1 1 calc R . .
H86B H 1.0059 0.0363 0.8013 0.059 Uiso 1 1 calc R . .
C87 C 1.0657(6) -0.0042(6) 0.7804(4) 0.054(4) Uani 1 1 d U . .
H87B H 1.0555 -0.0411 0.7848 0.081 Uiso 1 1 calc R . .
H87C H 1.1043 -0.0026 0.7840 0.081 Uiso 1 1 calc R . .
C88 C 0.8659(6) 0.4559(6) 0.9037(4) 0.067(5) Uani 1 1 d U . .
H88A H 0.8425 0.4507 0.9203 0.101 Uiso 1 1 calc R . .
H88B H 0.8454 0.4649 0.8827 0.101 Uiso 1 1 calc R . .
H88C H 0.8903 0.4847 0.9105 0.101 Uiso 1 1 calc R . .
C89 C 0.8684(5) 0.3593(6) 0.8939(4) 0.047(4) Uani 1 1 d U . .
C92 C 0.8137(6) 0.3534(7) 0.8974(5) 0.071(5) Uani 1 1 d U . .
H92B H 0.7945 0.3833 0.9030 0.086 Uiso 1 1 calc R . .
C93 C 0.7867(9) 0.3011(9) 0.8923(6) 0.103(7) Uani 1 1 d U . .
H93A H 0.7527 0.2959 0.8979 0.123 Uiso 1 1 calc R . .
C94 C 0.8160(8) 0.2563(8) 0.8776(5) 0.085(6) Uani 1 1 d U . .
H94A H 0.7996 0.2234 0.8718 0.102 Uiso 1 1 calc R . .
C95 C 0.8685(6) 0.2656(6) 0.8729(4) 0.062(4) Uani 1 1 d U . .
C96 C 0.8977(5) 0.3150(6) 0.8815(4) 0.049(4) Uani 1 1 d U . .
C97 C 0.8893(6) 0.2180(6) 0.8559(4) 0.059(4) Uani 1 1 d U . .
H97A H 0.8656 0.1903 0.8488 0.070 Uiso 1 1 calc R . .
C98 C 0.9471(6) 0.1677(5) 0.8285(4) 0.045(3) Uani 1 1 d U . .
H98A H 0.9235 0.1380 0.8322 0.054 Uiso 1 1 calc R . .
H98B H 0.9835 0.1551 0.8335 0.054 Uiso 1 1 calc R . .
C99 C 0.9362(6) 0.1867(6) 0.7913(4) 0.061(4) Uani 1 1 d U . .
H99A H 0.9550 0.2203 0.7891 0.074 Uiso 1 1 calc R . .
H99B H 0.8984 0.1939 0.7858 0.074 Uiso 1 1 calc R . .
C100 C 0.9539(6) 0.1435(5) 0.7647(4) 0.047(4) Uani 1 1 d U . .
H10D H 0.9920 0.1372 0.7695 0.070 Uiso 1 1 calc R . .
H10E H 0.9359 0.1094 0.7671 0.070 Uiso 1 1 calc R . .
C101 C 1.3754(6) 0.5549(6) 0.9813(4) 0.068(5) Uani 1 1 d U . .
H10F H 1.3867 0.5915 0.9789 0.103 Uiso 1 1 calc R . .
H10G H 1.4046 0.5308 0.9797 0.103 Uiso 1 1 calc R . .
H10H H 1.3634 0.5505 1.0028 0.103 Uiso 1 1 calc R . .
C102 C 1.2965(6) 0.5848(5) 0.9450(4) 0.051(4) Uani 1 1 d U . .
C103 C 1.3034(6) 0.6381(5) 0.9551(4) 0.051(4) Uani 1 1 d U . .
H10I H 1.3330 0.6485 0.9698 0.061 Uiso 1 1 calc R . .
C104 C 1.2653(6) 0.6756(6) 0.9428(4) 0.055(4) Uani 1 1 d U . .
H10J H 1.2692 0.7115 0.9495 0.066 Uiso 1 1 calc R . .
C105 C 1.2216(6) 0.6608(5) 0.9207(4) 0.052(4) Uani 1 1 d U . .
H10K H 1.1966 0.6872 0.9133 0.062 Uiso 1 1 calc R . .
C106 C 1.2132(5) 0.6095(5) 0.9092(3) 0.042(3) Uani 1 1 d U . .
C107 C 1.2506(5) 0.5676(5) 0.9209(3) 0.034(3) Uani 1 1 d U . .
C108 C 1.1637(6) 0.5996(5) 0.8841(4) 0.047(4) Uani 1 1 d U . .
H10L H 1.1424 0.6298 0.8788 0.056 Uiso 1 1 calc R . .
C109 C 1.0968(5) 0.5586(6) 0.8448(3) 0.044(3) Uani 1 1 d U . .
H10M H 1.0788 0.5922 0.8486 0.052 Uiso 1 1 calc R . .
H10N H 1.0733 0.5290 0.8489 0.052 Uiso 1 1 calc R . .
C110 C 1.1076(5) 0.5565(5) 0.8083(3) 0.037(3) Uani 1 1 d U . .
H11D H 1.1339 0.5287 0.8060 0.045 Uiso 1 1 calc R . .
H11E H 1.1223 0.5909 0.8024 0.045 Uiso 1 1 calc R . .
C111 C 1.0557(6) 0.5441(6) 0.7834(4) 0.052(4) Uani 1 1 d U . .
H11F H 1.0441 0.5077 0.7876 0.063 Uiso 1 1 calc R . .
H11G H 1.0279 0.5687 0.7883 0.063 Uiso 1 1 calc R . .
C112 C 1.0620(6) 0.5493(6) 0.7454(4) 0.055(4) Uani 1 1 d U . .
H11H H 1.0634 0.5873 0.7396 0.066 Uiso 1 1 calc R . .
H11I H 1.0955 0.5330 0.7415 0.066 Uiso 1 1 calc R . .
C113 C 1.0165(6) 0.5223(6) 0.7226(4) 0.049(4) Uani 1 1 d U . .
H11K H 0.9826 0.5357 0.7279 0.074 Uiso 1 1 calc R . .
H11L H 1.0175 0.4835 0.7263 0.074 Uiso 1 1 calc R . .
C114 C 1.3505(6) 0.3353(5) 0.9176(4) 0.056(4) Uani 1 1 d U . .
H11M H 1.3315 0.3434 0.9360 0.084 Uiso 1 1 calc R . .
H11N H 1.3857 0.3228 0.9259 0.084 Uiso 1 1 calc R . .
H11O H 1.3320 0.3078 0.9039 0.084 Uiso 1 1 calc R . .
C115 C 1.3543(5) 0.3842(5) 0.8975(3) 0.040(3) Uani 1 1 d U . .
C116 C 1.3794(6) 0.4114(6) 0.7561(4) 0.062(4) Uani 1 1 d U . .
H11P H 1.3453 0.4220 0.7446 0.094 Uiso 1 1 calc R . .
H11Q H 1.3830 0.3729 0.7551 0.094 Uiso 1 1 calc R . .
H11R H 1.4071 0.4283 0.7457 0.094 Uiso 1 1 calc R . .
C117 C 1.3837(6) 0.4289(6) 0.7918(4) 0.049(4) Uani 1 1 d U . .
C118 C 1.4086(6) 0.2741(5) 0.8246(4) 0.054(4) Uani 1 1 d U . .
H11S H 1.3974 0.2370 0.8218 0.081 Uiso 1 1 calc R . .
H11T H 1.4099 0.2902 0.8031 0.081 Uiso 1 1 calc R . .
H11U H 1.3837 0.2935 0.8361 0.081 Uiso 1 1 calc R . .
C119 C 1.4633(5) 0.2763(5) 0.8449(3) 0.038(3) Uani 1 1 d U . .
C120 C 1.4791(9) 0.3286(9) 0.9751(5) 0.104(7) Uani 1 1 d U . .
H12D H 1.4541 0.3567 0.9783 0.156 Uiso 1 1 calc R . .
H12E H 1.5102 0.3325 0.9914 0.156 Uiso 1 1 calc R . .
H12F H 1.4631 0.2940 0.9778 0.156 Uiso 1 1 calc R . .
C121 C 1.4954(7) 0.3328(7) 0.9393(4) 0.067(5) Uani 1 1 d U . .
C122 C 1.4320(7) 0.1156(7) 0.9627(5) 0.079(5) Uani 1 1 d U . .
H12G H 1.4158 0.1026 0.9413 0.119 Uiso 1 1 calc R . .
H12H H 1.4066 0.1366 0.9728 0.119 Uiso 1 1 calc R . .
H12I H 1.4435 0.0855 0.9768 0.119 Uiso 1 1 calc R . .
C123 C 1.4795(6) 0.1506(6) 0.9580(4) 0.055(4) Uani 1 1 d U . .
C124 C 1.3017(8) 0.1942(8) 0.9092(6) 0.095(6) Uani 1 1 d U . .
H12J H 1.3086 0.2306 0.9167 0.143 Uiso 1 1 calc R . .
H12K H 1.2949 0.1719 0.9276 0.143 Uiso 1 1 calc R . .
H12L H 1.2712 0.1937 0.8923 0.143 Uiso 1 1 calc R . .
C125 C 1.3494(7) 0.1726(6) 0.8947(4) 0.059(4) Uani 1 1 d U . .
C126 C 1.3361(6) 0.1235(6) 0.7701(4) 0.062(4) Uani 1 1 d U . .
H12M H 1.3527 0.1547 0.7618 0.093 Uiso 1 1 calc R . .
H12N H 1.2995 0.1314 0.7718 0.093 Uiso 1 1 calc R . .
H12O H 1.3382 0.0937 0.7551 0.093 Uiso 1 1 calc R . .
C127 C 1.3651(6) 0.1088(5) 0.8049(4) 0.045(3) Uani 1 1 d U . .
C128 C 1.2758(10) 0.0757(10) 0.9749(7) 0.128(9) Uani 1 1 d U . .
H12P H 1.3080 0.0967 0.9783 0.192 Uiso 1 1 calc R . .
H12Q H 1.2728 0.0547 0.9946 0.192 Uiso 1 1 calc R . .
H12R H 1.2458 0.0995 0.9706 0.192 Uiso 1 1 calc R . .
C129 C 1.2773(7) 0.0382(7) 0.9453(4) 0.063(4) Uani 1 1 d U . .
C130 C 1.2215(7) 0.1249(6) 0.8350(5) 0.067(5) Uani 1 1 d U . .
H13A H 1.1898 0.1464 0.8343 0.101 Uiso 1 1 calc R . .
H13B H 1.2278 0.1167 0.8126 0.101 Uiso 1 1 calc R . .
H13C H 1.2512 0.1446 0.8462 0.101 Uiso 1 1 calc R . .
C131 C 1.2143(6) 0.0721(5) 0.8539(4) 0.045(3) Uani 1 1 d U . .
C132 C 1.0876(8) 0.1383(7) 0.9761(5) 0.084(6) Uani 1 1 d U . .
H13D H 1.0709 0.1551 0.9559 0.126 Uiso 1 1 calc R . .
H13E H 1.1155 0.1612 0.9865 0.126 Uiso 1 1 calc R . .
H13F H 1.0616 0.1329 0.9911 0.126 Uiso 1 1 calc R . .
C133 C 1.1108(7) 0.0840(7) 0.9677(5) 0.068(5) Uani 1 1 d U . .
C134 C 1.1851(6) 0.2506(6) 0.9462(4) 0.063(4) Uani 1 1 d U . .
H13G H 1.2147 0.2294 0.9563 0.094 Uiso 1 1 calc R . .
H13H H 1.1628 0.2599 0.9629 0.094 Uiso 1 1 calc R . .
H13I H 1.1980 0.2831 0.9370 0.094 Uiso 1 1 calc R . .
C135 C 1.1533(6) 0.2185(5) 0.9189(4) 0.050(4) Uani 1 1 d U . .
C136 C 1.0920(6) 0.3594(6) 0.9843(4) 0.061(4) Uani 1 1 d U . .
H13J H 1.1079 0.3245 0.9890 0.091 Uiso 1 1 calc R . .
H13K H 1.0741 0.3705 1.0026 0.091 Uiso 1 1 calc R . .
H13L H 1.1193 0.3852 0.9811 0.091 Uiso 1 1 calc R . .
C137 C 1.0510(5) 0.3562(6) 0.9517(4) 0.045(3) Uani 1 1 d U . .
C138 C 1.0881(6) 0.2256(5) 0.7820(4) 0.051(4) Uani 1 1 d U . .
H13M H 1.1103 0.1994 0.7730 0.076 Uiso 1 1 calc R . .
H13N H 1.1056 0.2600 0.7836 0.076 Uiso 1 1 calc R . .
H13O H 1.0548 0.2286 0.7676 0.076 Uiso 1 1 calc R . .
C139 C 1.0774(5) 0.2073(5) 0.8171(3) 0.041(3) Uani 1 1 d U . .
C140 C 1.1382(6) 0.3411(6) 0.8487(4) 0.058(4) Uani 1 1 d U . .
H14B H 1.1276 0.3039 0.8464 0.086 Uiso 1 1 calc R . .
H14C H 1.1699 0.3440 0.8645 0.086 Uiso 1 1 calc R . .
H14D H 1.1450 0.3549 0.8274 0.086 Uiso 1 1 calc R . .
C141 C 1.0923(5) 0.3750(5) 0.8615(3) 0.039(3) Uani 1 1 d U . .
O50 O 1.2500 0.2807(11) 0.7500 0.146(9) Uani 1 2 d SU . .
C142 C 1.2590(14) 0.2715(13) 0.8101(9) 0.189(14) Uani 1 1 d U . .
H14E H 1.2626 0.2881 0.8318 0.284 Uiso 1 1 calc R . .
H14F H 1.2888 0.2481 0.8086 0.284 Uiso 1 1 calc R . .
H14G H 1.2267 0.2508 0.8067 0.284 Uiso 1 1 calc R . .
C143 C 1.2573(14) 0.3148(12) 0.7835(8) 0.169(13) Uani 1 1 d U . .
H14H H 1.2901 0.3355 0.7858 0.203 Uiso 1 1 calc R . .
H14I H 1.2276 0.3392 0.7845 0.203 Uiso 1 1 calc R . .


_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
La1 O4 2.330(9) . ?
La1 O24 2.367(9) . ?
La1 O2 2.375(8) . ?
La1 O28 2.465(8) . ?
La1 O21 2.475(10) . ?
La1 O26 2.490(10) . ?
La1 N2 2.616(11) . ?
La1 O1 2.682(9) . ?
La1 Cd1 3.7379(16) . ?
La1 Cd11 3.794(2) . ?
La2 O12 2.356(8) . ?
La2 O32 2.373(10) . ?
La2 O10 2.386(9) . ?
La2 O33 2.391(9) . ?
La2 O35 2.462(10) . ?
La2 O37 2.488(12) . ?
La2 N6 2.638(11) . ?
La2 O9 2.661(11) . ?
La2 Cd4 3.7222(19) . ?
La3 O42 2.346(10) . ?
La3 O44 2.391(9) . ?
La3 O16 2.399(8) . ?
La3 O18 2.404(8) . ?
La3 O47 2.465(9) . ?
La3 O45 2.470(9) . ?
La3 O15 2.625(9) . ?
La3 N9 2.648(12) . ?
La3 Cd7 3.7781(19) . ?
Cd1 N3 2.284(11) . ?
Cd1 O6 2.291(8) . ?
Cd1 O28 2.310(9) . ?
Cd1 O25 2.311(10) . ?
Cd1 O4 2.369(8) . ?
Cd1 O3 2.563(9) . ?
Cd2 O6 2.301(9) . ?
Cd2 O30 2.331(11) . ?
Cd2 O25 2.349(10) . ?
Cd2 O5 2.413(12) . ?
Cd2 Cl6 2.490(4) . ?
Cd2 O29 2.507(10) . ?
Cd3 O31 2.286(11) . ?
Cd3 N5 2.309(11) . ?
Cd3 O10 2.359(8) . ?
Cd3 O27 2.375(8) . ?
Cd3 O34 2.387(10) . ?
Cd3 O29 2.499(11) . ?
Cd4 O14 2.293(9) . ?
Cd4 N7 2.320(12) . ?
Cd4 O38 2.321(10) . ?
Cd4 O35 2.321(9) . ?
Cd4 O12 2.323(9) . ?
Cd4 O11 2.557(10) . ?
Cd5 O14 2.285(10) . ?
Cd5 O39 2.309(12) . ?
Cd5 O38 2.314(10) . ?
Cd5 O13 2.463(10) . ?
Cd5 O40 2.472(10) . ?
Cd5 Cl5 2.523(4) . ?
Cd5 C133 2.747(17) . ?
Cd6 O41 2.269(9) . ?
Cd6 N8 2.296(11) . ?
Cd6 O43 2.338(11) . ?
Cd6 O16 2.339(9) . ?
Cd6 O36 2.408(9) . ?
Cd6 O40 2.555(10) . ?
Cd7 O7 2.273(8) 2_756 ?
Cd7 O47 2.330(9) . ?
Cd7 N4 2.334(13) 2_756 ?
Cd7 O46 2.343(9) . ?
Cd7 O18 2.358(8) . ?
Cd7 O17 2.512(9) . ?
Cd8 O7 2.326(9) 2_756 ?
Cd8 O46 2.332(8) . ?
Cd8 O8 2.457(8) 2_756 ?
Cd8 Cl4 2.574(4) . ?
Cd8 Cl7 2.581(4) 3_767 ?
Cd8 Cl7 2.655(4) . ?
Cd9 N10 2.315(11) . ?
Cd9 O20 2.320(8) . ?
Cd9 O48 2.336(8) . ?
Cd9 Cl3 2.641(4) . ?
Cd9 Cl2 2.674(4) . ?
Cd9 Cl4 2.855(4) . ?
Cd10 O20 2.335(9) . ?
Cd10 O22 2.374(9) . ?
Cd10 O19 2.463(8) . ?
Cd10 O49 2.469(10) . ?
Cd10 Cl1 2.495(4) . ?
Cd10 Cl3 2.592(4) . ?
Cd11 N1 2.262(9) . ?
Cd11 O23 2.266(10) . ?
Cd11 O2 2.336(8) . ?
Cd11 O22 2.345(9) . ?
Cd11 Cl2 2.584(4) . ?
Cd11 O21 2.642(9) . ?
Cl7 Cd8 2.581(4) 3_767 ?
N1 C8 1.315(17) . ?
N1 C9 1.495(16) . ?
N2 C19 1.268(16) . ?
N2 C20 1.530(17) . ?
N3 C28 1.300(15) . ?
N3 C29 1.504(15) . ?
N4 C35 1.239(17) . ?
N4 C34 1.485(18) . ?
N4 Cd7 2.334(13) 2_756 ?
N5 C50 1.307(17) . ?
N5 C51 1.509(16) . ?
N6 C61 1.298(16) . ?
N6 C62 1.519(17) . ?
N7 C72 1.253(19) . ?
N7 C73 1.49(2) . ?
N8 C84 1.299(17) . ?
N8 C85 1.520(15) . ?
N9 C97 1.293(18) . ?
N9 C98 1.453(16) . ?
N10 C108 1.315(16) . ?
N10 C109 1.490(16) . ?
O1 C2 1.389(16) . ?
O1 C1 1.469(17) . ?
O2 C7 1.330(15) . ?
O3 C13 1.372(15) . ?
O3 C12 1.469(16) . ?
O4 C18 1.347(15) . ?
O5 C22 1.385(19) . ?
O5 C21 1.457(18) . ?
O6 C27 1.281(15) . ?
O7 C41 1.326(15) . ?
O7 Cd7 2.273(8) 2_756 ?
O7 Cd8 2.326(9) 2_756 ?
O8 C40 1.385(17) . ?
O8 C42 1.479(18) . ?
O8 Cd8 2.457(8) 2_756 ?
O9 C44 1.379(17) . ?
O9 C43 1.508(18) . ?
O10 C49 1.335(16) . ?
O11 C55 1.410(18) . ?
O11 C54 1.516(19) . ?
O12 C60 1.341(14) . ?
O13 C66 1.40(2) . ?
O13 C65 1.47(2) . ?
O14 C71 1.327(16) . ?
O15 C78 1.440(17) . ?
O15 C77 1.452(18) . ?
O16 C83 1.407(15) . ?
O17 C89 1.355(16) . ?
O17 C88 1.459(17) . ?
O18 C96 1.314(15) . ?
O19 C102 1.405(16) . ?
O19 C101 1.458(17) . ?
O20 C107 1.343(14) . ?
O21 C115 1.323(16) . ?
O22 C115 1.261(14) . ?
O23 C117 1.267(17) . ?
O24 C117 1.290(16) . ?
O25 C121 1.22(2) . ?
O26 C121 1.262(18) . ?
O27 C119 1.278(14) . ?
O28 C119 1.314(14) . ?
O29 C123 1.253(18) . ?
O30 C123 1.290(18) . ?
O31 C125 1.248(17) . ?
O32 C125 1.260(17) . ?
O33 C127 1.284(15) . ?
O34 C127 1.265(15) . ?
O35 C131 1.323(16) . ?
O36 C131 1.281(16) . ?
O37 C129 1.261(19) . ?
O38 C129 1.350(19) . ?
O39 C133 1.29(2) . ?
O40 C133 1.296(19) . ?
O41 C135 1.307(16) . ?
O42 C135 1.288(17) . ?
O43 C139 1.282(15) . ?
O44 C139 1.276(15) . ?
O45 C137 1.253(15) . ?
O46 C137 1.330(16) . ?
O47 C141 1.299(15) . ?
O48 C141 1.236(14) . ?
O49 H49A 0.8200 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.42(2) . ?
C2 C7 1.433(19) . ?
C3 C4 1.39(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.40(2) . ?
C4 H4B 0.9300 . ?
C5 C6 1.374(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.470(18) . ?
C6 C8 1.487(19) . ?
C8 H8A 0.9300 . ?
C9 C10 1.56(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.55(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.50(3) 2_756 ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.388(18) . ?
C13 C18 1.427(18) . ?
C14 C15 1.477(19) . ?
C14 H14A 0.9300 . ?
C15 C16 1.45(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.441(19) . ?
C16 H16A 0.9300 . ?
C17 C18 1.454(17) . ?
C17 C19 1.491(18) . ?
C19 H19A 0.9300 . ?
C20 C113 1.59(2) 2_756 ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.45(2) . ?
C22 C27 1.481(18) . ?
C23 C24 1.40(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.39(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.426(19) . ?
C25 H25A 0.9300 . ?
C26 C27 1.473(19) . ?
C26 C28 1.482(17) . ?
C28 H28A 0.9300 . ?
C29 C30 1.514(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.536(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.504(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.56(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.52(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.456(19) . ?
C35 H35A 0.9300 . ?
C36 C41 1.447(19) . ?
C36 C37 1.47(2) . ?
C37 C38 1.41(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.47(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.43(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.510(19) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C49 1.429(19) . ?
C44 C45 1.45(2) . ?
C45 C46 1.36(2) . ?
C45 H45A 0.9300 . ?
C46 C47 1.41(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.454(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.41(2) . ?
C48 C50 1.469(19) . ?
C50 H50A 0.9300 . ?
C51 C52 1.549(19) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.572(19) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C100 1.55(2) 2_756 ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.38(2) . ?
C55 C60 1.491(19) . ?
C56 C57 1.39(3) . ?
C56 H56A 0.9300 . ?
C57 C58 1.42(3) . ?
C57 H57A 0.9300 . ?
C58 C59 1.41(2) . ?
C58 H58A 0.9300 . ?
C59 C60 1.44(2) . ?
C59 C61 1.50(2) . ?
C61 H61A 0.9300 . ?
C62 C63 1.57(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.584(19) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C87 1.58(2) 2_756 ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.41(2) . ?
C66 C71 1.43(2) . ?
C67 C68 1.41(3) . ?
C67 H67A 0.9300 . ?
C68 C69 1.43(2) . ?
C68 H68A 0.9300 . ?
C69 C70 1.44(2) . ?
C69 H69A 0.9300 . ?
C70 C71 1.43(2) . ?
C70 C72 1.47(2) . ?
C72 H72A 0.9300 . ?
C73 C74 1.454(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.63(3) . ?
C74 C76 1.67(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C75 1.06(5) 2_756 ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C76 1.18(6) 2_756 ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.36(2) . ?
C78 C83 1.41(2) . ?
C79 C80 1.40(2) . ?
C79 H79A 0.9300 . ?
C80 C81 1.40(2) . ?
C80 H80A 0.9300 . ?
C81 C82 1.47(2) . ?
C81 H81A 0.9300 . ?
C82 C84 1.455(5) . ?
C82 C83 1.460(19) . ?
C84 H84A 0.9300 . ?
C85 C86 1.513(19) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.554(19) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C64 1.58(2) 2_756 ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C92 1.42(2) . ?
C89 C96 1.450(18) . ?
C92 C93 1.46(2) . ?
C92 H92B 0.9300 . ?
C93 C94 1.50(3) . ?
C93 H93A 0.9300 . ?
C94 C95 1.39(2) . ?
C94 H94A 0.9300 . ?
C95 C96 1.45(2) . ?
C95 C97 1.49(2) . ?
C97 H97A 0.9300 . ?
C98 C99 1.56(2) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.621(19) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 C53 1.55(2) 2_756 ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C101 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C102 C103 1.383(18) . ?
C102 C107 1.476(18) . ?
C103 C104 1.383(19) . ?
C103 H10I 0.9300 . ?
C104 C105 1.376(19) . ?
C104 H10J 0.9300 . ?
C105 C106 1.357(18) . ?
C105 H10K 0.9300 . ?
C106 C107 1.444(18) . ?
C106 C108 1.523(19) . ?
C108 H10L 0.9300 . ?
C109 C110 1.534(19) . ?
C109 H10M 0.9700 . ?
C109 H10N 0.9700 . ?
C110 C111 1.575(18) . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C111 C112 1.57(2) . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C112 C113 1.532(19) . ?
C112 H11H 0.9700 . ?
C112 H11I 0.9700 . ?
C113 C20 1.59(2) 2_756 ?
C113 H11K 0.9700 . ?
C113 H11L 0.9700 . ?
C114 C115 1.464(18) . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
C116 C117 1.49(2) . ?
C116 H11P 0.9600 . ?
C116 H11Q 0.9600 . ?
C116 H11R 0.9600 . ?
C118 C119 1.515(19) . ?
C118 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C118 H11U 0.9600 . ?
C120 C121 1.56(3) . ?
C120 H12D 0.9600 . ?
C120 H12E 0.9600 . ?
C120 H12F 0.9600 . ?
C122 C123 1.51(2) . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C124 C125 1.51(2) . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C124 H12L 0.9600 . ?
C126 C127 1.54(2) . ?
C126 H12M 0.9600 . ?
C126 H12N 0.9600 . ?
C126 H12O 0.9600 . ?
C128 C129 1.52(3) . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C128 H12R 0.9600 . ?
C130 C131 1.535(19) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C132 C133 1.52(2) . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C134 C135 1.50(2) . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C136 C137 1.57(2) . ?
C136 H13J 0.9600 . ?
C136 H13K 0.9600 . ?
C136 H13L 0.9600 . ?
C138 C139 1.55(2) . ?
C138 H13M 0.9600 . ?
C138 H13N 0.9600 . ?
C138 H13O 0.9600 . ?
C140 C141 1.573(19) . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C140 H14D 0.9600 . ?
O50 C143 1.58(3) 2_756 ?
O50 C143 1.58(3) . ?
C142 C143 1.51(4) . ?
C142 H14E 0.9600 . ?
C142 H14F 0.9600 . ?
C142 H14G 0.9600 . ?
C143 H14H 0.9700 . ?
C143 H14I 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 La1 O24 114.7(3) . . ?
O4 La1 O2 134.6(3) . . ?
O24 La1 O2 88.4(3) . . ?
O4 La1 O28 68.9(3) . . ?
O24 La1 O28 79.7(3) . . ?
O2 La1 O28 156.5(3) . . ?
O4 La1 O21 146.7(3) . . ?
O24 La1 O21 75.3(3) . . ?
O2 La1 O21 74.4(3) . . ?
O28 La1 O21 83.0(3) . . ?
O4 La1 O26 82.3(3) . . ?
O24 La1 O26 144.3(3) . . ?
O2 La1 O26 101.5(3) . . ?
O28 La1 O26 78.0(3) . . ?
O21 La1 O26 74.6(3) . . ?
O4 La1 N2 73.1(3) . . ?
O24 La1 N2 76.3(3) . . ?
O2 La1 N2 75.9(3) . . ?
O28 La1 N2 120.0(3) . . ?
O21 La1 N2 139.0(3) . . ?
O26 La1 N2 139.4(3) . . ?
O4 La1 O1 77.2(3) . . ?
O24 La1 O1 143.3(3) . . ?
O2 La1 O1 63.1(3) . . ?
O28 La1 O1 134.9(3) . . ?
O21 La1 O1 114.6(3) . . ?
O26 La1 O1 68.6(3) . . ?
N2 La1 O1 74.7(3) . . ?
O4 La1 Cd1 37.67(19) . . ?
O24 La1 Cd1 111.1(2) . . ?
O2 La1 Cd1 160.5(2) . . ?
O28 La1 Cd1 37.0(2) . . ?
O21 La1 Cd1 109.2(2) . . ?
O26 La1 Cd1 62.6(2) . . ?
N2 La1 Cd1 108.3(3) . . ?
O1 La1 Cd1 99.1(2) . . ?
O4 La1 Cd11 169.32(19) . . ?
O24 La1 Cd11 65.4(2) . . ?
O2 La1 Cd11 36.0(2) . . ?
O28 La1 Cd11 120.8(2) . . ?
O21 La1 Cd11 43.9(2) . . ?
O26 La1 Cd11 103.6(2) . . ?
N2 La1 Cd11 97.0(3) . . ?
O1 La1 Cd11 96.5(2) . . ?
Cd1 La1 Cd11 153.00(3) . . ?
O12 La2 O32 148.0(4) . . ?
O12 La2 O10 131.5(3) . . ?
O32 La2 O10 76.3(4) . . ?
O12 La2 O33 113.7(3) . . ?
O32 La2 O33 76.5(3) . . ?
O10 La2 O33 89.5(3) . . ?
O12 La2 O35 69.4(3) . . ?
O32 La2 O35 83.9(3) . . ?
O10 La2 O35 159.2(3) . . ?
O33 La2 O35 79.5(3) . . ?
O12 La2 O37 82.1(3) . . ?
O32 La2 O37 75.0(4) . . ?
O10 La2 O37 103.4(4) . . ?
O33 La2 O37 144.8(4) . . ?
O35 La2 O37 77.2(4) . . ?
O12 La2 N6 72.5(3) . . ?
O32 La2 N6 138.2(4) . . ?
O10 La2 N6 74.1(3) . . ?
O33 La2 N6 74.4(3) . . ?
O35 La2 N6 118.9(3) . . ?
O37 La2 N6 140.5(4) . . ?
O12 La2 O9 77.5(3) . . ?
O32 La2 O9 113.0(4) . . ?
O10 La2 O9 61.3(3) . . ?
O33 La2 O9 143.6(3) . . ?
O35 La2 O9 134.8(3) . . ?
O37 La2 O9 68.4(4) . . ?
N6 La2 O9 76.8(3) . . ?
O12 La2 Cd4 37.0(2) . . ?
O32 La2 Cd4 111.4(3) . . ?
O10 La2 Cd4 159.9(2) . . ?
O33 La2 Cd4 110.2(2) . . ?
O35 La2 Cd4 37.6(2) . . ?
O37 La2 Cd4 62.9(3) . . ?
N6 La2 Cd4 106.5(2) . . ?
O9 La2 Cd4 99.0(2) . . ?
O42 La3 O44 80.0(3) . . ?
O42 La3 O16 74.6(3) . . ?
O44 La3 O16 85.9(3) . . ?
O42 La3 O18 149.7(3) . . ?
O44 La3 O18 110.3(3) . . ?
O16 La3 O18 132.9(3) . . ?
O42 La3 O47 85.9(3) . . ?
O44 La3 O47 78.4(3) . . ?
O16 La3 O47 156.8(3) . . ?
O18 La3 O47 69.3(3) . . ?
O42 La3 O45 76.7(3) . . ?
O44 La3 O45 145.7(3) . . ?
O16 La3 O45 111.3(3) . . ?
O18 La3 O45 80.2(3) . . ?
O47 La3 O45 75.2(3) . . ?
O42 La3 O15 109.4(3) . . ?
O44 La3 O15 143.4(3) . . ?
O16 La3 O15 64.2(3) . . ?
O18 La3 O15 79.7(3) . . ?
O47 La3 O15 136.1(3) . . ?
O45 La3 O15 69.3(3) . . ?
O42 La3 N9 138.7(3) . . ?
O44 La3 N9 74.0(3) . . ?
O16 La3 N9 72.1(3) . . ?
O18 La3 N9 70.9(3) . . ?
O47 La3 N9 118.7(3) . . ?
O45 La3 N9 138.6(3) . . ?
O15 La3 N9 76.7(4) . . ?
O42 La3 Cd7 113.2(2) . . ?
O44 La3 Cd7 106.8(2) . . ?
O16 La3 Cd7 165.8(2) . . ?
O18 La3 Cd7 37.06(19) . . ?
O47 La3 Cd7 36.8(2) . . ?
O45 La3 Cd7 61.4(2) . . ?
O15 La3 Cd7 101.6(2) . . ?
N9 La3 Cd7 104.9(3) . . ?
N3 Cd1 O6 82.0(3) . . ?
N3 Cd1 O28 110.4(4) . . ?
O6 Cd1 O28 136.7(3) . . ?
N3 Cd1 O25 156.1(4) . . ?
O6 Cd1 O25 75.3(3) . . ?
O28 Cd1 O25 91.3(4) . . ?
N3 Cd1 O4 97.0(3) . . ?
O6 Cd1 O4 151.1(3) . . ?
O28 Cd1 O4 70.9(3) . . ?
O25 Cd1 O4 99.5(3) . . ?
N3 Cd1 O3 85.6(4) . . ?
O6 Cd1 O3 86.0(3) . . ?
O28 Cd1 O3 134.7(3) . . ?
O25 Cd1 O3 85.9(3) . . ?
O4 Cd1 O3 65.1(3) . . ?
N3 Cd1 La1 122.1(3) . . ?
O6 Cd1 La1 156.0(2) . . ?
O28 Cd1 La1 40.0(2) . . ?
O25 Cd1 La1 80.9(2) . . ?
O4 Cd1 La1 36.9(2) . . ?
O3 Cd1 La1 95.2(2) . . ?
O6 Cd2 O30 146.0(4) . . ?
O6 Cd2 O25 74.3(3) . . ?
O30 Cd2 O25 113.2(4) . . ?
O6 Cd2 O5 68.9(3) . . ?
O30 Cd2 O5 97.6(4) . . ?
O25 Cd2 O5 143.2(4) . . ?
O6 Cd2 Cl6 116.8(3) . . ?
O30 Cd2 Cl6 94.1(3) . . ?
O25 Cd2 Cl6 104.2(3) . . ?
O5 Cd2 Cl6 92.7(3) . . ?
O6 Cd2 O29 93.5(3) . . ?
O30 Cd2 O29 54.0(4) . . ?
O25 Cd2 O29 93.3(4) . . ?
O5 Cd2 O29 88.6(4) . . ?
Cl6 Cd2 O29 148.0(3) . . ?
O31 Cd3 N5 161.7(4) . . ?
O31 Cd3 O10 110.8(4) . . ?
N5 Cd3 O10 78.3(4) . . ?
O31 Cd3 O27 83.7(3) . . ?
N5 Cd3 O27 85.1(3) . . ?
O10 Cd3 O27 162.3(3) . . ?
O31 Cd3 O34 97.7(4) . . ?
N5 Cd3 O34 97.2(4) . . ?
O10 Cd3 O34 95.5(3) . . ?
O27 Cd3 O34 92.5(3) . . ?
O31 Cd3 O29 79.3(4) . . ?
N5 Cd3 O29 86.1(4) . . ?
O10 Cd3 O29 83.9(3) . . ?
O27 Cd3 O29 89.0(3) . . ?
O34 Cd3 O29 176.5(3) . . ?
O14 Cd4 N7 82.4(4) . . ?
O14 Cd4 O38 75.1(3) . . ?
N7 Cd4 O38 157.2(4) . . ?
O14 Cd4 O35 135.8(3) . . ?
N7 Cd4 O35 108.0(4) . . ?
O38 Cd4 O35 90.9(3) . . ?
O14 Cd4 O12 150.6(3) . . ?
N7 Cd4 O12 97.5(4) . . ?
O38 Cd4 O12 100.4(3) . . ?
O35 Cd4 O12 72.4(3) . . ?
O14 Cd4 O11 84.8(3) . . ?
N7 Cd4 O11 85.8(4) . . ?
O38 Cd4 O11 88.7(4) . . ?
O35 Cd4 O11 137.5(3) . . ?
O12 Cd4 O11 65.9(3) . . ?
O14 Cd4 La2 156.8(2) . . ?
N7 Cd4 La2 120.8(3) . . ?
O38 Cd4 La2 81.9(2) . . ?
O35 Cd4 La2 40.3(2) . . ?
O12 Cd4 La2 37.60(19) . . ?
O11 Cd4 La2 97.8(2) . . ?
O14 Cd5 O39 148.6(4) . . ?
O14 Cd5 O38 75.4(3) . . ?
O39 Cd5 O38 118.2(4) . . ?
O14 Cd5 O13 68.0(3) . . ?
O39 Cd5 O13 92.6(4) . . ?
O38 Cd5 O13 143.2(4) . . ?
O14 Cd5 O40 97.2(3) . . ?
O39 Cd5 O40 55.9(4) . . ?
O38 Cd5 O40 93.7(4) . . ?
O13 Cd5 O40 87.2(3) . . ?
O14 Cd5 Cl5 110.2(3) . . ?
O39 Cd5 Cl5 97.2(3) . . ?
O38 Cd5 Cl5 95.1(3) . . ?
O13 Cd5 Cl5 100.9(3) . . ?
O40 Cd5 Cl5 152.5(3) . . ?
O14 Cd5 C133 123.9(5) . . ?
O39 Cd5 C133 27.8(5) . . ?
O38 Cd5 C133 107.4(5) . . ?
O13 Cd5 C133 90.3(5) . . ?
O40 Cd5 C133 28.1(4) . . ?
Cl5 Cd5 C133 124.8(4) . . ?
O41 Cd6 N8 158.6(4) . . ?
O41 Cd6 O43 104.8(4) . . ?
N8 Cd6 O43 96.0(4) . . ?
O41 Cd6 O16 101.3(3) . . ?
N8 Cd6 O16 81.2(4) . . ?
O43 Cd6 O16 95.4(3) . . ?
O41 Cd6 O36 88.1(3) . . ?
N8 Cd6 O36 87.3(4) . . ?
O43 Cd6 O36 89.4(3) . . ?
O16 Cd6 O36 168.0(3) . . ?
O41 Cd6 O40 76.3(3) . . ?
N8 Cd6 O40 82.5(4) . . ?
O43 Cd6 O40 174.7(3) . . ?
O16 Cd6 O40 89.4(3) . . ?
O36 Cd6 O40 85.4(3) . . ?
O7 Cd7 O47 135.4(3) 2_756 . ?
O7 Cd7 N4 80.8(4) 2_756 2_756 ?
O47 Cd7 N4 105.7(4) . 2_756 ?
O7 Cd7 O46 76.6(3) 2_756 . ?
O47 Cd7 O46 92.4(3) . . ?
N4 Cd7 O46 157.3(3) 2_756 . ?
O7 Cd7 O18 151.1(3) 2_756 . ?
O47 Cd7 O18 72.4(3) . . ?
N4 Cd7 O18 100.7(4) 2_756 . ?
O46 Cd7 O18 97.7(3) . . ?
O7 Cd7 O17 85.1(3) 2_756 . ?
O47 Cd7 O17 138.9(3) . . ?
N4 Cd7 O17 84.3(4) 2_756 . ?
O46 Cd7 O17 91.0(3) . . ?
O18 Cd7 O17 66.5(3) . . ?
O7 Cd7 La3 157.8(2) 2_756 . ?
O47 Cd7 La3 39.3(2) . . ?
N4 Cd7 La3 120.8(3) 2_756 . ?
O46 Cd7 La3 82.0(2) . . ?
O18 Cd7 La3 37.9(2) . . ?
O17 Cd7 La3 101.1(2) . . ?
O7 Cd8 O46 75.8(3) 2_756 . ?
O7 Cd8 O8 68.4(3) 2_756 2_756 ?
O46 Cd8 O8 144.2(3) . 2_756 ?
O7 Cd8 Cl4 92.1(2) 2_756 . ?
O46 Cd8 Cl4 93.8(2) . . ?
O8 Cd8 Cl4 86.4(2) 2_756 . ?
O7 Cd8 Cl7 166.4(2) 2_756 3_767 ?
O46 Cd8 Cl7 116.8(2) . 3_767 ?
O8 Cd8 Cl7 99.0(2) 2_756 3_767 ?
Cl4 Cd8 Cl7 92.30(12) . 3_767 ?
O7 Cd8 Cl7 90.3(2) 2_756 . ?
O46 Cd8 Cl7 94.1(2) . . ?
O8 Cd8 Cl7 87.4(2) 2_756 . ?
Cl4 Cd8 Cl7 172.10(12) . . ?
Cl7 Cd8 Cl7 83.77(12) 3_767 . ?
N10 Cd9 O20 84.0(3) . . ?
N10 Cd9 O48 96.2(3) . . ?
O20 Cd9 O48 172.9(3) . . ?
N10 Cd9 Cl3 158.6(3) . . ?
O20 Cd9 Cl3 84.0(2) . . ?
O48 Cd9 Cl3 93.5(2) . . ?
N10 Cd9 Cl2 97.0(3) . . ?
O20 Cd9 Cl2 87.9(2) . . ?
O48 Cd9 Cl2 99.1(2) . . ?
Cl3 Cd9 Cl2 100.28(12) . . ?
N10 Cd9 Cl4 78.3(3) . . ?
O20 Cd9 Cl4 86.3(2) . . ?
O48 Cd9 Cl4 86.8(2) . . ?
Cl3 Cd9 Cl4 83.27(12) . . ?
Cl2 Cd9 Cl4 172.85(11) . . ?
O20 Cd10 O22 80.4(3) . . ?
O20 Cd10 O19 66.0(3) . . ?
O22 Cd10 O19 92.9(3) . . ?
O20 Cd10 O49 84.5(3) . . ?
O22 Cd10 O49 164.5(3) . . ?
O19 Cd10 O49 84.2(3) . . ?
O20 Cd10 Cl1 157.9(2) . . ?
O22 Cd10 Cl1 102.0(2) . . ?
O19 Cd10 Cl1 91.9(2) . . ?
O49 Cd10 Cl1 93.4(3) . . ?
O20 Cd10 Cl3 84.8(2) . . ?
O22 Cd10 Cl3 87.2(2) . . ?
O19 Cd10 Cl3 150.3(2) . . ?
O49 Cd10 Cl3 87.9(2) . . ?
Cl1 Cd10 Cl3 117.11(13) . . ?
N1 Cd11 O23 104.2(4) . . ?
N1 Cd11 O2 80.1(3) . . ?
O23 Cd11 O2 96.1(3) . . ?
N1 Cd11 O22 119.9(4) . . ?
O23 Cd11 O22 134.6(3) . . ?
O2 Cd11 O22 82.1(3) . . ?
N1 Cd11 Cl2 102.8(3) . . ?
O23 Cd11 Cl2 88.0(3) . . ?
O2 Cd11 Cl2 174.3(2) . . ?
O22 Cd11 Cl2 92.2(2) . . ?
N1 Cd11 O21 151.6(3) . . ?
O23 Cd11 O21 83.8(3) . . ?
O2 Cd11 O21 71.9(3) . . ?
O22 Cd11 O21 52.3(3) . . ?
Cl2 Cd11 O21 104.7(2) . . ?
N1 Cd11 La1 114.3(3) . . ?
O23 Cd11 La1 75.5(2) . . ?
O2 Cd11 La1 36.7(2) . . ?
O22 Cd11 La1 76.9(2) . . ?
Cl2 Cd11 La1 141.94(9) . . ?
O21 Cd11 La1 40.5(2) . . ?
Cd11 Cl2 Cd9 107.56(12) . . ?
Cd10 Cl3 Cd9 88.20(10) . . ?
Cd8 Cl4 Cd9 135.10(14) . . ?
Cd8 Cl7 Cd8 96.23(12) 3_767 . ?
C8 N1 C9 117.6(10) . . ?
C8 N1 Cd11 129.0(9) . . ?
C9 N1 Cd11 113.3(8) . . ?
C19 N2 C20 115.7(11) . . ?
C19 N2 La1 127.2(9) . . ?
C20 N2 La1 116.8(8) . . ?
C28 N3 C29 118.2(12) . . ?
C28 N3 Cd1 125.5(9) . . ?
C29 N3 Cd1 116.2(8) . . ?
C35 N4 C34 118.2(14) . . ?
C35 N4 Cd7 128.3(10) . 2_756 ?
C34 N4 Cd7 113.5(10) . 2_756 ?
C50 N5 C51 117.2(12) . . ?
C50 N5 Cd3 125.8(10) . . ?
C51 N5 Cd3 116.7(8) . . ?
C61 N6 C62 113.6(12) . . ?
C61 N6 La2 129.5(10) . . ?
C62 N6 La2 116.7(8) . . ?
C72 N7 C73 118.7(14) . . ?
C72 N7 Cd4 126.4(11) . . ?
C73 N7 Cd4 114.9(10) . . ?
C84 N8 C85 119.0(11) . . ?
C84 N8 Cd6 122.1(9) . . ?
C85 N8 Cd6 117.8(8) . . ?
C97 N9 C98 114.3(12) . . ?
C97 N9 La3 125.0(10) . . ?
C98 N9 La3 118.7(9) . . ?
C108 N10 C109 116.7(11) . . ?
C108 N10 Cd9 123.9(9) . . ?
C109 N10 Cd9 117.7(8) . . ?
C2 O1 C1 117.0(11) . . ?
C2 O1 La1 114.7(7) . . ?
C1 O1 La1 128.1(8) . . ?
C7 O2 Cd11 126.9(8) . . ?
C7 O2 La1 125.2(8) . . ?
Cd11 O2 La1 107.3(3) . . ?
C13 O3 C12 118.4(10) . . ?
C13 O3 Cd1 114.0(7) . . ?
C12 O3 Cd1 125.9(7) . . ?
C18 O4 La1 134.0(7) . . ?
C18 O4 Cd1 118.5(7) . . ?
La1 O4 Cd1 105.4(3) . . ?
C22 O5 C21 116.0(13) . . ?
C22 O5 Cd2 116.5(9) . . ?
C21 O5 Cd2 126.7(11) . . ?
C27 O6 Cd1 132.1(8) . . ?
C27 O6 Cd2 121.6(8) . . ?
Cd1 O6 Cd2 106.2(4) . . ?
C41 O7 Cd7 131.2(8) . 2_756 ?
C41 O7 Cd8 123.5(8) . 2_756 ?
Cd7 O7 Cd8 104.9(3) 2_756 2_756 ?
C40 O8 C42 119.4(11) . . ?
C40 O8 Cd8 116.4(8) . 2_756 ?
C42 O8 Cd8 123.7(9) . 2_756 ?
C44 O9 C43 119.0(12) . . ?
C44 O9 La2 116.9(8) . . ?
C43 O9 La2 124.1(9) . . ?
C49 O10 Cd3 124.6(8) . . ?
C49 O10 La2 125.7(8) . . ?
Cd3 O10 La2 109.6(4) . . ?
C55 O11 C54 113.9(11) . . ?
C55 O11 Cd4 115.3(8) . . ?
C54 O11 Cd4 128.4(9) . . ?
C60 O12 Cd4 121.3(7) . . ?
C60 O12 La2 132.2(8) . . ?
Cd4 O12 La2 105.4(3) . . ?
C66 O13 C65 121.8(13) . . ?
C66 O13 Cd5 114.9(9) . . ?
C65 O13 Cd5 123.1(11) . . ?
C71 O14 Cd5 123.7(9) . . ?
C71 O14 Cd4 130.3(9) . . ?
Cd5 O14 Cd4 105.6(4) . . ?
C78 O15 C77 117.1(12) . . ?
C78 O15 La3 116.1(8) . . ?
C77 O15 La3 125.9(9) . . ?
C83 O16 Cd6 126.9(8) . . ?
C83 O16 La3 118.8(8) . . ?
Cd6 O16 La3 114.3(4) . . ?
C89 O17 C88 118.8(10) . . ?
C89 O17 Cd7 116.2(7) . . ?
C88 O17 Cd7 121.6(9) . . ?
C96 O18 Cd7 121.6(8) . . ?
C96 O18 La3 130.8(8) . . ?
Cd7 O18 La3 105.0(3) . . ?
C102 O19 C101 116.3(11) . . ?
C102 O19 Cd10 113.2(7) . . ?
C101 O19 Cd10 121.5(8) . . ?
C107 O20 Cd9 125.0(7) . . ?
C107 O20 Cd10 117.6(8) . . ?
Cd9 O20 Cd10 103.0(3) . . ?
C115 O21 La1 124.3(8) . . ?
C115 O21 Cd11 86.4(7) . . ?
La1 O21 Cd11 95.7(3) . . ?
C115 O22 Cd11 101.7(8) . . ?
C115 O22 Cd10 132.0(8) . . ?
Cd11 O22 Cd10 125.8(4) . . ?
C117 O23 Cd11 131.4(9) . . ?
C117 O24 La1 143.5(10) . . ?
C121 O25 Cd1 123.2(10) . . ?
C121 O25 Cd2 132.7(10) . . ?
Cd1 O25 Cd2 104.1(4) . . ?
C121 O26 La1 144.5(11) . . ?
C119 O27 Cd3 129.9(8) . . ?
C119 O28 Cd1 105.2(7) . . ?
C119 O28 La1 144.3(8) . . ?
Cd1 O28 La1 103.0(3) . . ?
C123 O29 Cd3 132.9(10) . . ?
C123 O29 Cd2 89.3(9) . . ?
Cd3 O29 Cd2 134.3(4) . . ?
C123 O30 Cd2 96.5(10) . . ?
C125 O31 Cd3 105.9(10) . . ?
C125 O32 La2 165.3(11) . . ?
C127 O33 La2 139.4(9) . . ?
C127 O34 Cd3 131.8(9) . . ?
C131 O35 Cd4 106.1(8) . . ?
C131 O35 La2 143.1(8) . . ?
Cd4 O35 La2 102.2(3) . . ?
C131 O36 Cd6 131.4(8) . . ?
C129 O37 La2 147.6(11) . . ?
C129 O38 Cd5 131.7(10) . . ?
C129 O38 Cd4 123.9(9) . . ?
Cd5 O38 Cd4 103.8(4) . . ?
C133 O39 Cd5 95.4(10) . . ?
C133 O40 Cd5 87.8(10) . . ?
C133 O40 Cd6 135.4(10) . . ?
Cd5 O40 Cd6 135.4(4) . . ?
C135 O41 Cd6 112.3(9) . . ?
C135 O42 La3 157.9(9) . . ?
C139 O43 Cd6 131.6(9) . . ?
C139 O44 La3 145.3(8) . . ?
C137 O45 La3 147.3(9) . . ?
C137 O46 Cd8 133.6(8) . . ?
C137 O46 Cd7 118.9(8) . . ?
Cd8 O46 Cd7 102.5(3) . . ?
C141 O47 Cd7 109.2(8) . . ?
C141 O47 La3 143.6(8) . . ?
Cd7 O47 La3 103.9(3) . . ?
C141 O48 Cd9 125.7(8) . . ?
Cd10 O49 H49A 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.1(13) . . ?
O1 C2 C7 114.3(11) . . ?
C3 C2 C7 122.6(13) . . ?
C4 C3 C2 120.6(14) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 118.3(14) . . ?
C3 C4 H4B 120.8 . . ?
C5 C4 H4B 120.8 . . ?
C6 C5 C4 122.9(14) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C7 121.2(13) . . ?
C5 C6 C8 117.4(13) . . ?
C7 C6 C8 121.5(12) . . ?
O2 C7 C2 119.4(12) . . ?
O2 C7 C6 126.3(12) . . ?
C2 C7 C6 114.3(11) . . ?
N1 C8 C6 128.5(12) . . ?
N1 C8 H8A 115.8 . . ?
C6 C8 H8A 115.8 . . ?
N1 C9 C10 111.0(11) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 116.2(12) . . ?
C11 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C11 C11 C10 115.0(16) 2_756 . ?
C11 C11 H11B 108.5 2_756 . ?
C10 C11 H11B 108.5 . . ?
C11 C11 H11C 108.5 2_756 . ?
C10 C11 H11C 108.5 . . ?
H11B C11 H11C 107.5 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 122.5(12) . . ?
O3 C13 C18 114.3(11) . . ?
C14 C13 C18 123.1(12) . . ?
C13 C14 C15 120.0(13) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 116.9(13) . . ?
C16 C15 H15A 121.5 . . ?
C14 C15 H15A 121.5 . . ?
C17 C16 C15 122.4(13) . . ?
C17 C16 H16A 118.8 . . ?
C15 C16 H16A 118.8 . . ?
C16 C17 C18 118.3(12) . . ?
C16 C17 C19 115.9(11) . . ?
C18 C17 C19 125.5(11) . . ?
O4 C18 C13 119.7(11) . . ?
O4 C18 C17 121.2(12) . . ?
C13 C18 C17 119.0(11) . . ?
N2 C19 C17 127.5(12) . . ?
N2 C19 H19A 116.3 . . ?
C17 C19 H19A 116.3 . . ?
N2 C20 C113 111.4(11) . 2_756 ?
N2 C20 H20B 109.4 . . ?
C113 C20 H20B 109.4 2_756 . ?
N2 C20 H20C 109.4 . . ?
C113 C20 H20C 109.4 2_756 . ?
H20B C20 H20C 108.0 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 126.5(13) . . ?
O5 C22 C27 113.9(13) . . ?
C23 C22 C27 119.6(14) . . ?
C24 C23 C22 123.2(15) . . ?
C24 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
C25 C24 C23 118.9(16) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 120.7(16) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C27 123.2(12) . . ?
C25 C26 C28 117.3(13) . . ?
C27 C26 C28 119.4(12) . . ?
O6 C27 C26 126.8(11) . . ?
O6 C27 C22 119.0(13) . . ?
C26 C27 C22 114.2(12) . . ?
N3 C28 C26 133.7(14) . . ?
N3 C28 H28A 113.1 . . ?
C26 C28 H28A 113.1 . . ?
N3 C29 C30 112.5(10) . . ?
N3 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N3 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 117.2(11) . . ?
C29 C30 H30A 108.0 . . ?
C31 C30 H30A 108.0 . . ?
C29 C30 H30B 108.0 . . ?
C31 C30 H30B 108.0 . . ?
H30A C30 H30B 107.3 . . ?
C32 C31 C30 113.7(11) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 116.8(12) . . ?
C31 C32 H32A 108.1 . . ?
C33 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
C33 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C34 C33 C32 115.8(13) . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C32 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
N4 C34 C33 114.0(13) . . ?
N4 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
N4 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.6 . . ?
N4 C35 C36 130.5(14) . . ?
N4 C35 H35A 114.7 . . ?
C36 C35 H35A 114.7 . . ?
C41 C36 C35 123.5(12) . . ?
C41 C36 C37 120.4(13) . . ?
C35 C36 C37 115.8(13) . . ?
C38 C37 C36 121.4(16) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
C37 C38 C39 118.4(16) . . ?
C37 C38 H38A 120.8 . . ?
C39 C38 H38A 120.8 . . ?
C40 C39 C38 123.1(15) . . ?
C40 C39 H39A 118.5 . . ?
C38 C39 H39A 118.5 . . ?
O8 C40 C39 126.6(13) . . ?
O8 C40 C41 115.9(11) . . ?
C39 C40 C41 117.5(14) . . ?
O7 C41 C36 125.3(12) . . ?
O7 C41 C40 115.7(12) . . ?
C36 C41 C40 119.0(12) . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C43 H43A 109.5 . . ?
O9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 C49 113.5(12) . . ?
O9 C44 C45 125.0(13) . . ?
C49 C44 C45 121.4(15) . . ?
C46 C45 C44 120.0(16) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 120.3(16) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C46 C47 C48 120.9(16) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C49 C48 C47 119.5(13) . . ?
C49 C48 C50 123.2(11) . . ?
C47 C48 C50 116.9(14) . . ?
O10 C49 C48 125.3(12) . . ?
O10 C49 C44 116.6(13) . . ?
C48 C49 C44 117.8(13) . . ?
N5 C50 C48 127.6(14) . . ?
N5 C50 H50A 116.2 . . ?
C48 C50 H50A 116.2 . . ?
N5 C51 C52 112.5(10) . . ?
N5 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
N5 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 C53 111.7(11) . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C100 C53 C52 113.6(11) 2_756 . ?
C100 C53 H53B 108.8 2_756 . ?
C52 C53 H53B 108.8 . . ?
C100 C53 H53C 108.8 2_756 . ?
C52 C53 H53C 108.8 . . ?
H53B C53 H53C 107.7 . . ?
O11 C54 H54A 109.5 . . ?
O11 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O11 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O11 127.5(15) . . ?
C56 C55 C60 120.3(16) . . ?
O11 C55 C60 111.9(12) . . ?
C55 C56 C57 123(2) . . ?
C55 C56 H56A 118.4 . . ?
C57 C56 H56A 118.4 . . ?
C56 C57 C58 118(2) . . ?
C56 C57 H57A 120.9 . . ?
C58 C57 H57A 120.9 . . ?
C59 C58 C57 121(2) . . ?
C59 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C58 C59 C60 121.4(15) . . ?
C58 C59 C61 113.8(15) . . ?
C60 C59 C61 124.4(13) . . ?
O12 C60 C59 126.0(12) . . ?
O12 C60 C55 118.5(12) . . ?
C59 C60 C55 115.2(12) . . ?
N6 C61 C59 124.1(14) . . ?
N6 C61 H61A 117.9 . . ?
C59 C61 H61A 117.9 . . ?
N6 C62 C63 110.3(11) . . ?
N6 C62 H62A 109.6 . . ?
C63 C62 H62A 109.6 . . ?
N6 C62 H62B 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 C64 110.8(11) . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C87 C64 C63 111.9(11) 2_756 . ?
C87 C64 H64B 109.2 2_756 . ?
C63 C64 H64B 109.2 . . ?
C87 C64 H64C 109.2 2_756 . ?
C63 C64 H64C 109.2 . . ?
H64B C64 H64C 107.9 . . ?
O13 C65 H65A 109.5 . . ?
O13 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O13 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O13 C66 C67 121.9(17) . . ?
O13 C66 C71 116.2(13) . . ?
C67 C66 C71 121.9(17) . . ?
C66 C67 C68 119.0(19) . . ?
C66 C67 H67A 120.5 . . ?
C68 C67 H67A 120.5 . . ?
C67 C68 C69 121.1(17) . . ?
C67 C68 H68A 119.4 . . ?
C69 C68 H68A 119.4 . . ?
C68 C69 C70 119.4(17) . . ?
C68 C69 H69A 120.3 . . ?
C70 C69 H69A 120.3 . . ?
C71 C70 C69 119.8(15) . . ?
C71 C70 C72 125.2(14) . . ?
C69 C70 C72 115.0(15) . . ?
O14 C71 C66 117.1(13) . . ?
O14 C71 C70 124.4(13) . . ?
C66 C71 C70 118.4(13) . . ?
N7 C72 C70 130.8(16) . . ?
N7 C72 H72A 114.6 . . ?
C70 C72 H72A 114.6 . . ?
C74 C73 N7 114.0(14) . . ?
C74 C73 H73A 108.8 . . ?
N7 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
N7 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 C75 103.5(16) . . ?
C73 C74 C76 133.7(19) . . ?
C75 C74 C76 37.6(12) . . ?
C73 C74 H74A 111.1 . . ?
C75 C74 H74A 111.1 . . ?
C76 C74 H74A 77.7 . . ?
C73 C74 H74B 111.1 . . ?
C75 C74 H74B 111.1 . . ?
C76 C74 H74B 107.9 . . ?
H74A C74 H74B 109.0 . . ?
C75 C75 C74 139(4) 2_756 . ?
C75 C75 H75B 102.4 2_756 . ?
C74 C75 H75B 102.4 . . ?
C75 C75 H75C 102.4 2_756 . ?
C74 C75 H75C 102.4 . . ?
H75B C75 H75C 104.9 . . ?
C76 C76 C74 124(3) 2_756 . ?
C76 C76 H76A 106.3 2_756 . ?
C74 C76 H76A 106.3 . . ?
C76 C76 H76B 106.3 2_756 . ?
C74 C76 H76B 106.3 . . ?
H76A C76 H76B 106.4 . . ?
O15 C77 H77A 109.5 . . ?
O15 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O15 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C83 124.1(14) . . ?
C79 C78 O15 124.5(14) . . ?
C83 C78 O15 111.3(12) . . ?
C78 C79 C80 119.2(16) . . ?
C78 C79 H79A 120.4 . . ?
C80 C79 H79A 120.4 . . ?
C81 C80 C79 119.8(17) . . ?
C81 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
C80 C81 C82 123.1(15) . . ?
C80 C81 H81A 118.4 . . ?
C82 C81 H81A 118.4 . . ?
C84 C82 C83 126.5(13) . . ?
C84 C82 C81 119.0(14) . . ?
C83 C82 C81 114.4(12) . . ?
O16 C83 C78 121.3(12) . . ?
O16 C83 C82 119.2(12) . . ?
C78 C83 C82 119.3(12) . . ?
N8 C84 C82 131.7(13) . . ?
N8 C84 H84A 114.2 . . ?
C82 C84 H84A 114.2 . . ?
C86 C85 N8 108.6(10) . . ?
C86 C85 H85A 110.0 . . ?
N8 C85 H85A 110.0 . . ?
C86 C85 H85B 110.0 . . ?
N8 C85 H85B 110.0 . . ?
H85A C85 H85B 108.3 . . ?
C85 C86 C87 111.6(11) . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C86 C87 C64 116.4(11) . 2_756 ?
C86 C87 H87B 108.2 . . ?
C64 C87 H87B 108.2 2_756 . ?
C86 C87 H87C 108.2 . . ?
C64 C87 H87C 108.2 2_756 . ?
H87B C87 H87C 107.3 . . ?
O17 C88 H88A 109.5 . . ?
O17 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O17 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O17 C89 C92 123.4(12) . . ?
O17 C89 C96 116.0(11) . . ?
C92 C89 C96 120.4(13) . . ?
C89 C92 C93 121.5(16) . . ?
C89 C92 H92B 119.3 . . ?
C93 C92 H92B 119.3 . . ?
C92 C93 C94 117.5(19) . . ?
C92 C93 H93A 121.3 . . ?
C94 C93 H93A 121.3 . . ?
C95 C94 C93 117.8(17) . . ?
C95 C94 H94A 121.1 . . ?
C93 C94 H94A 121.1 . . ?
C94 C95 C96 125.2(15) . . ?
C94 C95 C97 109.6(14) . . ?
C96 C95 C97 125.1(14) . . ?
O18 C96 C95 124.5(13) . . ?
O18 C96 C89 118.6(12) . . ?
C95 C96 C89 116.9(13) . . ?
N9 C97 C95 124.3(14) . . ?
N9 C97 H97A 117.9 . . ?
C95 C97 H97A 117.9 . . ?
N9 C98 C99 109.0(11) . . ?
N9 C98 H98A 109.9 . . ?
C99 C98 H98A 109.9 . . ?
N9 C98 H98B 109.9 . . ?
C99 C98 H98B 109.9 . . ?
H98A C98 H98B 108.3 . . ?
C98 C99 C100 114.2(12) . . ?
C98 C99 H99A 108.7 . . ?
C100 C99 H99A 108.7 . . ?
C98 C99 H99B 108.7 . . ?
C100 C99 H99B 108.7 . . ?
H99A C99 H99B 107.6 . . ?
C53 C100 C99 111.8(11) 2_756 . ?
C53 C100 H10D 109.3 2_756 . ?
C99 C100 H10D 109.3 . . ?
C53 C100 H10E 109.3 2_756 . ?
C99 C100 H10E 109.3 . . ?
H10D C100 H10E 107.9 . . ?
O19 C101 H10F 109.5 . . ?
O19 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
O19 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C103 C102 O19 125.2(13) . . ?
C103 C102 C107 121.8(13) . . ?
O19 C102 C107 113.0(11) . . ?
C104 C103 C102 118.6(13) . . ?
C104 C103 H10I 120.7 . . ?
C102 C103 H10I 120.7 . . ?
C105 C104 C103 121.2(13) . . ?
C105 C104 H10J 119.4 . . ?
C103 C104 H10J 119.4 . . ?
C106 C105 C104 123.2(14) . . ?
C106 C105 H10K 118.4 . . ?
C104 C105 H10K 118.4 . . ?
C105 C106 C107 119.5(13) . . ?
C105 C106 C108 117.1(12) . . ?
C107 C106 C108 123.4(11) . . ?
O20 C107 C106 128.2(11) . . ?
O20 C107 C102 116.0(11) . . ?
C106 C107 C102 115.7(11) . . ?
N10 C108 C106 129.6(12) . . ?
N10 C108 H10L 115.2 . . ?
C106 C108 H10L 115.2 . . ?
N10 C109 C110 112.4(11) . . ?
N10 C109 H10M 109.1 . . ?
C110 C109 H10M 109.1 . . ?
N10 C109 H10N 109.1 . . ?
C110 C109 H10N 109.1 . . ?
H10M C109 H10N 107.8 . . ?
C109 C110 C111 112.2(11) . . ?
C109 C110 H11D 109.2 . . ?
C111 C110 H11D 109.2 . . ?
C109 C110 H11E 109.2 . . ?
C111 C110 H11E 109.2 . . ?
H11D C110 H11E 107.9 . . ?
C112 C111 C110 115.0(12) . . ?
C112 C111 H11F 108.5 . . ?
C110 C111 H11F 108.5 . . ?
C112 C111 H11G 108.5 . . ?
C110 C111 H11G 108.5 . . ?
H11F C111 H11G 107.5 . . ?
C113 C112 C111 112.7(13) . . ?
C113 C112 H11H 109.1 . . ?
C111 C112 H11H 109.1 . . ?
C113 C112 H11I 109.1 . . ?
C111 C112 H11I 109.1 . . ?
H11H C112 H11I 107.8 . . ?
C112 C113 C20 110.4(12) . 2_756 ?
C112 C113 H11K 109.6 . . ?
C20 C113 H11K 109.6 2_756 . ?
C112 C113 H11L 109.6 . . ?
C20 C113 H11L 109.6 2_756 . ?
H11K C113 H11L 108.1 . . ?
C115 C114 H11M 109.5 . . ?
C115 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C115 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
O22 C115 O21 118.1(11) . . ?
O22 C115 C114 120.6(12) . . ?
O21 C115 C114 121.0(12) . . ?
C117 C116 H11P 109.5 . . ?
C117 C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C117 C116 H11R 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
O23 C117 O24 123.0(14) . . ?
O23 C117 C116 119.9(13) . . ?
O24 C117 C116 117.1(14) . . ?
C119 C118 H11S 109.5 . . ?
C119 C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C119 C118 H11U 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
O27 C119 O28 118.5(11) . . ?
O27 C119 C118 122.2(11) . . ?
O28 C119 C118 119.0(11) . . ?
C121 C120 H12D 109.5 . . ?
C121 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C121 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O25 C121 O26 128.1(17) . . ?
O25 C121 C120 117.2(15) . . ?
O26 C121 C120 114.7(18) . . ?
C123 C122 H12G 109.5 . . ?
C123 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C123 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
O29 C123 O30 120.1(14) . . ?
O29 C123 C122 123.9(14) . . ?
O30 C123 C122 116.1(14) . . ?
C125 C124 H12J 109.5 . . ?
C125 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C125 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
O31 C125 O32 123.6(16) . . ?
O31 C125 C124 120.0(15) . . ?
O32 C125 C124 116.3(15) . . ?
C127 C126 H12M 109.5 . . ?
C127 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C127 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
O34 C127 O33 126.4(13) . . ?
O34 C127 C126 116.0(12) . . ?
O33 C127 C126 117.6(12) . . ?
C129 C128 H12P 109.5 . . ?
C129 C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
C129 C128 H12R 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
O37 C129 O38 120.5(14) . . ?
O37 C129 C128 118.8(17) . . ?
O38 C129 C128 120.6(17) . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C131 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O36 C131 O35 120.8(11) . . ?
O36 C131 C130 120.7(13) . . ?
O35 C131 C130 118.5(12) . . ?
C133 C132 H13D 109.5 . . ?
C133 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C133 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
O39 C133 O40 120.9(15) . . ?
O39 C133 C132 118.9(16) . . ?
O40 C133 C132 120.2(16) . . ?
O39 C133 Cd5 56.8(8) . . ?
O40 C133 Cd5 64.1(8) . . ?
C132 C133 Cd5 174.9(13) . . ?
C135 C134 H13G 109.5 . . ?
C135 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C135 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
O42 C135 O41 122.4(13) . . ?
O42 C135 C134 118.2(12) . . ?
O41 C135 C134 119.4(13) . . ?
C137 C136 H13J 109.5 . . ?
C137 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C137 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
O45 C137 O46 123.2(13) . . ?
O45 C137 C136 118.3(13) . . ?
O46 C137 C136 118.2(12) . . ?
C139 C138 H13M 109.5 . . ?
C139 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C139 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
O44 C139 O43 124.4(13) . . ?
O44 C139 C138 117.4(11) . . ?
O43 C139 C138 118.2(12) . . ?
C141 C140 H14B 109.5 . . ?
C141 C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C141 C140 H14D 109.5 . . ?
H14B C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
O48 C141 O47 122.1(12) . . ?
O48 C141 C140 121.4(12) . . ?
O47 C141 C140 116.4(11) . . ?
C143 O50 C143 116(3) 2_756 . ?
C143 C142 H14E 109.5 . . ?
C143 C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C143 C142 H14G 109.5 . . ?
H14E C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
C142 C143 O50 102(2) . . ?
C142 C143 H14H 111.3 . . ?
O50 C143 H14H 111.3 . . ?
C142 C143 H14I 111.3 . . ?
O50 C143 H14I 111.3 . . ?
H14H C143 H14I 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         4.275
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.223
_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-2
_database_code_depnum_ccdc_archive 'CCDC 1417786'
_audit_update_record             
;
2015-08-09 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C138 H173 Cd11 Cl7 N10 Nd3 O49), C4 H10 O'
_chemical_formula_sum            'C280 H356 Cd22 Cl14 N20 Nd6 O99'
_chemical_formula_weight         9420.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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/n
_symmetry_space_group_name_Hall  -P2yac

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

_cell_length_a                   24.724(5)
_cell_length_b                   24.125(5)
_cell_length_c                   39.007(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.61(3)
_cell_angle_gamma                90.00
_cell_volume                     23062(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    55981
_cell_measurement_theta_min      1.2429
_cell_measurement_theta_max      28.3575

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9244
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.666752
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            39887
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         24.98
_reflns_number_total             39887
_reflns_number_gt                26788
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Some uncoordinated solvent molecules such as MeOH, EtOEt and H2O molecules 
 were found to be badly disordered. Attempts to model the disorder were 
 unsatisfactory. The contributions to the scattering factors due to these 
 solvent molecules were removed by use of the utility SQUEEZE (Sluis and 
 Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated 
 in WinGX (Farrugia, 1999).

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         39887
_refine_ls_number_parameters     1990
_refine_ls_number_restraints     1333
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.066
_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
Nd1 Nd 1.471651(17) 0.417045(16) 0.866064(10) 0.02537(10) Uani 1 1 d U . .
Nd2 Nd 1.350769(17) 0.028377(16) 0.874053(10) 0.02671(10) Uani 1 1 d U . .
Nd3 Nd 1.020487(16) 0.259016(16) 0.885219(10) 0.02618(10) Uani 1 1 d U . .
Cd1 Cd 1.57051(2) 0.30321(2) 0.882065(14) 0.03227(14) Uani 1 1 d U . .
Cd2 Cd 1.56838(3) 0.21837(2) 0.957092(15) 0.03880(16) Uani 1 1 d U . .
Cd3 Cd 1.45153(2) 0.14709(2) 0.870578(14) 0.03194(14) Uani 1 1 d U . .
Cd4 Cd 1.22119(3) -0.03990(2) 0.882959(14) 0.03449(15) Uani 1 1 d U . .
Cd5 Cd 1.15577(3) -0.01379(3) 0.957100(15) 0.03959(16) Uani 1 1 d U . .
Cd6 Cd 1.10142(2) 0.12109(2) 0.880133(15) 0.03350(15) Uani 1 1 d U . .
Cd7 Cd 0.98833(2) 0.40955(2) 0.884509(14) 0.03191(14) Uani 1 1 d U . .
Cd8 Cd 1.03095(2) 0.49163(2) 0.958564(14) 0.03234(14) Uani 1 1 d U . .
Cd9 Cd 1.17682(2) 0.46981(2) 0.884988(14) 0.03145(14) Uani 1 1 d U . .
Cd10 Cd 1.29030(2) 0.45117(2) 0.950209(14) 0.03377(15) Uani 1 1 d U . .
Cd11 Cd 1.33052(2) 0.47570(2) 0.853840(14) 0.03124(14) Uani 1 1 d U . .
Cl1 Cl 1.35290(10) 0.41401(9) 0.99834(5) 0.0509(6) Uani 1 1 d U . .
Cl2 Cl 1.23161(8) 0.44943(8) 0.83405(5) 0.0368(5) Uani 1 1 d U . .
Cl3 Cl 1.21130(9) 0.38905(8) 0.92573(5) 0.0411(5) Uani 1 1 d U . .
Cl4 Cl 1.12460(8) 0.50372(9) 0.94044(5) 0.0408(5) Uani 1 1 d U . .
Cl5 Cl 1.20253(10) -0.07256(10) 1.00333(6) 0.0551(6) Uani 1 1 d U . .
Cl6 Cl 1.61863(12) 0.25092(12) 1.01067(6) 0.0752(9) Uani 1 1 d U . .
Cl7 Cl 0.93488(8) 0.49161(9) 0.97922(5) 0.0422(5) Uani 1 1 d U . .
N1 N 1.3268(3) 0.5687(2) 0.85446(15) 0.0309(15) Uani 1 1 d U . .
N2 N 1.5172(3) 0.4965(2) 0.83773(15) 0.0304(15) Uani 1 1 d U . .
N3 N 1.6349(3) 0.2865(3) 0.84797(15) 0.0340(16) Uani 1 1 d U . .
N4 N 1.5519(3) 0.4517(3) 0.66385(16) 0.0375(16) Uani 1 1 d U . .
N5 N 1.5321(3) 0.1101(3) 0.85951(16) 0.0339(16) Uani 1 1 d U . .
N6 N 1.4059(3) -0.0393(3) 0.84242(16) 0.0344(16) Uani 1 1 d U . .
N7 N 1.1807(3) -0.0978(3) 0.84133(18) 0.0438(18) Uani 1 1 d U . .
N8 N 1.0396(3) 0.0518(2) 0.86635(15) 0.0329(15) Uani 1 1 d U . .
N9 N 0.9377(3) 0.2138(2) 0.85066(17) 0.0368(16) Uani 1 1 d U . .
N10 N 1.1489(3) 0.5562(3) 0.86891(15) 0.0306(15) Uani 1 1 d U . .
O1 O 1.5113(2) 0.4832(2) 0.91599(13) 0.0394(14) Uani 1 1 d U . .
O2 O 1.4199(2) 0.49474(19) 0.87656(12) 0.0317(12) Uani 1 1 d U . .
O3 O 1.6421(2) 0.3601(2) 0.91744(14) 0.0392(13) Uani 1 1 d U . .
O4 O 1.5638(2) 0.3990(2) 0.87241(13) 0.0333(13) Uani 1 1 d U . .
O5 O 1.6325(2) 0.1465(2) 0.95140(15) 0.0482(15) Uani 1 1 d U . .
O6 O 1.6108(2) 0.2290(2) 0.91049(13) 0.0374(13) Uani 1 1 d U . .
O7 O 1.5094(2) 0.4973(2) 0.59637(13) 0.0364(13) Uani 1 1 d U . .
O8 O 1.4866(2) 0.5866(2) 0.55899(13) 0.0410(14) Uani 1 1 d U . .
O9 O 1.4114(2) -0.0226(2) 0.92371(14) 0.0449(15) Uani 1 1 d U . .
O10 O 1.4421(2) 0.0552(2) 0.88641(13) 0.0327(12) Uani 1 1 d U . .
O11 O 1.2594(2) -0.1268(2) 0.91165(14) 0.0409(14) Uani 1 1 d U . .
O12 O 1.3104(2) -0.05787(19) 0.87525(12) 0.0319(12) Uani 1 1 d U . .
O13 O 1.0673(2) -0.0567(2) 0.94516(15) 0.0513(16) Uani 1 1 d U . .
O14 O 1.1462(2) -0.0599(2) 0.90695(13) 0.0386(14) Uani 1 1 d U . .
O15 O 0.9653(2) 0.2220(2) 0.93137(14) 0.0421(15) Uani 1 1 d U . .
O16 O 1.0240(2) 0.16336(19) 0.89610(13) 0.0353(13) Uani 1 1 d U . .
O17 O 0.8952(2) 0.4087(2) 0.89987(13) 0.0384(14) Uani 1 1 d U . .
O18 O 0.9476(2) 0.3226(2) 0.87895(13) 0.0360(13) Uani 1 1 d U . .
O19 O 1.3355(2) 0.5398(2) 0.95305(14) 0.0436(14) Uani 1 1 d U . .
O20 O 1.2503(2) 0.5149(2) 0.91148(13) 0.0331(12) Uani 1 1 d U . .
O21 O 1.3808(2) 0.38156(19) 0.86999(13) 0.0356(13) Uani 1 1 d U . .
O22 O 1.3326(2) 0.4265(2) 0.90429(13) 0.0378(13) Uani 1 1 d U . .
O23 O 1.3479(2) 0.4553(2) 0.80060(13) 0.0384(13) Uani 1 1 d U . .
O24 O 1.4304(2) 0.4163(2) 0.80957(13) 0.0391(14) Uani 1 1 d U . .
O25 O 1.5317(2) 0.2971(2) 0.93112(13) 0.0402(14) Uani 1 1 d U . .
O26 O 1.4774(2) 0.3701(2) 0.92092(13) 0.0458(15) Uani 1 1 d U . .
O27 O 1.4896(2) 0.2323(2) 0.85691(13) 0.0333(12) Uani 1 1 d U . .
O28 O 1.4884(2) 0.3225(2) 0.85063(12) 0.0313(12) Uani 1 1 d U . .
O29 O 1.4961(2) 0.1589(2) 0.92905(13) 0.0411(14) Uani 1 1 d U . .
O30 O 1.5088(3) 0.1695(3) 0.98425(15) 0.0632(19) Uani 1 1 d U . .
O31 O 1.3896(2) 0.2022(2) 0.89193(15) 0.0455(15) Uani 1 1 d U . .
O32 O 1.3470(2) 0.1235(2) 0.88207(15) 0.0463(15) Uani 1 1 d U . .
O33 O 1.3488(2) 0.0650(2) 0.81926(12) 0.0328(13) Uani 1 1 d U . .
O34 O 1.4060(2) 0.1368(2) 0.81599(13) 0.0349(13) Uani 1 1 d U . .
O35 O 1.2529(2) 0.0363(2) 0.85658(14) 0.0370(13) Uani 1 1 d U . .
O36 O 1.1704(2) 0.0604(2) 0.86454(13) 0.0365(13) Uani 1 1 d U . .
O37 O 1.3149(2) 0.0406(2) 0.92790(13) 0.0380(13) Uani 1 1 d U . .
O38 O 1.2337(2) 0.0049(2) 0.93441(13) 0.0399(14) Uani 1 1 d U . .
O39 O 1.1244(3) 0.0517(3) 0.99145(15) 0.0565(17) Uani 1 1 d U . .
O40 O 1.1124(2) 0.0715(2) 0.93649(13) 0.0404(14) Uani 1 1 d U . .
O41 O 1.1672(2) 0.1677(2) 0.91129(14) 0.0384(13) Uani 1 1 d U . .
O42 O 1.1120(2) 0.2398(2) 0.90074(13) 0.0355(13) Uani 1 1 d U . .
O43 O 1.0948(2) 0.1614(2) 0.82680(13) 0.0403(14) Uani 1 1 d U . .
O44 O 1.0470(2) 0.2383(2) 0.83209(13) 0.0345(13) Uani 1 1 d U . .
O45 O 1.0434(2) 0.3110(2) 0.93775(13) 0.0382(13) Uani 1 1 d U . .
O46 O 1.0255(2) 0.4002(2) 0.94044(12) 0.0331(13) Uani 1 1 d U . .
O47 O 1.0501(2) 0.34850(19) 0.86721(13) 0.0322(12) Uani 1 1 d U . .
O48 O 1.0976(2) 0.4252(2) 0.86558(13) 0.0339(13) Uani 1 1 d U . .
O49 O 1.2305(2) 0.4918(2) 0.98724(14) 0.0502(16) Uani 1 1 d U . .
H49A H 1.2469 0.5161 0.9991 0.075 Uiso 1 1 calc R . .
C1 C 1.5515(4) 0.4708(4) 0.9448(2) 0.047(2) Uani 1 1 d U . .
H1A H 1.5379 0.4810 0.9659 0.071 Uiso 1 1 calc R . .
H1B H 1.5843 0.4912 0.9428 0.071 Uiso 1 1 calc R . .
H1C H 1.5594 0.4318 0.9451 0.071 Uiso 1 1 calc R . .
C2 C 1.4884(3) 0.5343(3) 0.9164(2) 0.037(2) Uani 1 1 d U . .
C3 C 1.5101(4) 0.5775(4) 0.9354(2) 0.055(3) Uani 1 1 d U . .
H3A H 1.5434 0.5733 0.9494 0.066 Uiso 1 1 calc R . .
C4 C 1.4830(4) 0.6291(4) 0.9343(2) 0.058(3) Uani 1 1 d U . .
H4B H 1.4986 0.6591 0.9470 0.069 Uiso 1 1 calc R . .
C5 C 1.4334(4) 0.6344(3) 0.9144(2) 0.052(2) Uani 1 1 d U . .
H5A H 1.4146 0.6677 0.9147 0.062 Uiso 1 1 calc R . .
C6 C 1.4102(3) 0.5908(3) 0.8936(2) 0.0340(19) Uani 1 1 d U . .
C7 C 1.4375(3) 0.5388(3) 0.89516(19) 0.0323(19) Uani 1 1 d U . .
C8 C 1.3596(3) 0.6023(3) 0.8727(2) 0.0342(19) Uani 1 1 d U . .
H8A H 1.3487 0.6392 0.8721 0.041 Uiso 1 1 calc R . .
C9 C 1.2814(3) 0.5909(3) 0.83238(19) 0.037(2) Uani 1 1 d U . .
H9A H 1.2743 0.6284 0.8395 0.044 Uiso 1 1 calc R . .
H9B H 1.2492 0.5687 0.8342 0.044 Uiso 1 1 calc R . .
C10 C 1.2934(3) 0.5911(3) 0.79503(19) 0.0338(19) Uani 1 1 d U . .
H10A H 1.3119 0.5569 0.7907 0.041 Uiso 1 1 calc R . .
H10B H 1.3181 0.6214 0.7921 0.041 Uiso 1 1 calc R . .
C11 C 1.2428(3) 0.5969(3) 0.76830(19) 0.0364(19) Uani 1 1 d U . .
H11B H 1.2181 0.5664 0.7710 0.055 Uiso 1 1 calc R . .
H11C H 1.2242 0.6311 0.7724 0.055 Uiso 1 1 calc R . .
C12 C 1.6782(3) 0.3417(3) 0.9464(2) 0.041(2) Uani 1 1 d U . .
H12A H 1.6954 0.3732 0.9584 0.062 Uiso 1 1 calc R . .
H12B H 1.7056 0.3182 0.9388 0.062 Uiso 1 1 calc R . .
H12C H 1.6581 0.3214 0.9617 0.062 Uiso 1 1 calc R . .
C13 C 1.6509(3) 0.4121(3) 0.90400(19) 0.0288(18) Uani 1 1 d U . .
C14 C 1.6956(3) 0.4434(3) 0.91382(19) 0.0325(18) Uani 1 1 d U . .
H14A H 1.7227 0.4305 0.9307 0.039 Uiso 1 1 calc R . .
C15 C 1.7012(4) 0.4953(3) 0.8986(2) 0.042(2) Uani 1 1 d U . .
H15A H 1.7329 0.5160 0.9040 0.050 Uiso 1 1 calc R . .
C16 C 1.6584(3) 0.5151(3) 0.8754(2) 0.036(2) Uani 1 1 d U . .
H16A H 1.6612 0.5500 0.8656 0.043 Uiso 1 1 calc R . .
C17 C 1.6110(3) 0.4840(3) 0.86627(19) 0.0298(18) Uani 1 1 d U . .
C18 C 1.6076(3) 0.4322(3) 0.88007(19) 0.0291(18) Uani 1 1 d U . .
C19 C 1.5666(3) 0.5123(3) 0.84446(19) 0.036(2) Uani 1 1 d U . .
H19A H 1.5755 0.5454 0.8344 0.043 Uiso 1 1 calc R . .
C20 C 1.4817(3) 0.5338(3) 0.81491(19) 0.0338(19) Uani 1 1 d U . .
H20B H 1.4918 0.5719 0.8205 0.051 Uiso 1 1 calc R . .
H20C H 1.4442 0.5288 0.8191 0.051 Uiso 1 1 calc R . .
C21 C 1.6512(4) 0.1089(4) 0.9796(2) 0.069(3) Uani 1 1 d U . .
H21A H 1.6901 0.1117 0.9851 0.103 Uiso 1 1 calc R . .
H21B H 1.6415 0.0716 0.9728 0.103 Uiso 1 1 calc R . .
H21C H 1.6343 0.1186 0.9995 0.103 Uiso 1 1 calc R . .
C22 C 1.6614(3) 0.1473(3) 0.9243(2) 0.041(2) Uani 1 1 d U . .
C23 C 1.6977(4) 0.1083(4) 0.9172(2) 0.052(2) Uani 1 1 d U . .
H23A H 1.7055 0.0782 0.9320 0.062 Uiso 1 1 calc R . .
C24 C 1.7227(4) 0.1133(4) 0.8884(3) 0.057(3) Uani 1 1 d U . .
H24A H 1.7472 0.0863 0.8833 0.068 Uiso 1 1 calc R . .
C25 C 1.7120(4) 0.1579(3) 0.8666(2) 0.047(2) Uani 1 1 d U . .
H25A H 1.7294 0.1607 0.8470 0.056 Uiso 1 1 calc R . .
C26 C 1.6750(3) 0.1996(3) 0.8738(2) 0.0327(19) Uani 1 1 d U . .
C27 C 1.6464(3) 0.1945(3) 0.9019(2) 0.0315(18) Uani 1 1 d U . .
C28 C 1.6684(3) 0.2441(3) 0.84865(19) 0.0352(19) Uani 1 1 d U . .
H28A H 1.6903 0.2424 0.8310 0.042 Uiso 1 1 calc R . .
C29 C 1.6368(3) 0.3271(3) 0.81938(19) 0.0335(19) Uani 1 1 d U . .
H29A H 1.6705 0.3224 0.8094 0.040 Uiso 1 1 calc R . .
H29B H 1.6361 0.3645 0.8284 0.040 Uiso 1 1 calc R . .
C30 C 1.5884(3) 0.3185(3) 0.7917(2) 0.039(2) Uani 1 1 d U . .
H30A H 1.5934 0.2843 0.7794 0.047 Uiso 1 1 calc R . .
H30B H 1.5555 0.3149 0.8025 0.047 Uiso 1 1 calc R . .
C31 C 1.5816(3) 0.3659(3) 0.76612(19) 0.039(2) Uani 1 1 d U . .
H31A H 1.6153 0.3716 0.7563 0.047 Uiso 1 1 calc R . .
H31B H 1.5733 0.3998 0.7778 0.047 Uiso 1 1 calc R . .
C32 C 1.5348(4) 0.3523(4) 0.7370(2) 0.047(2) Uani 1 1 d U . .
H32A H 1.5446 0.3198 0.7246 0.057 Uiso 1 1 calc R . .
H32B H 1.5022 0.3436 0.7473 0.057 Uiso 1 1 calc R . .
C33 C 1.5226(4) 0.3993(3) 0.7118(2) 0.045(2) Uani 1 1 d U . .
H33A H 1.4913 0.3895 0.6953 0.054 Uiso 1 1 calc R . .
H33B H 1.5130 0.4319 0.7243 0.054 Uiso 1 1 calc R . .
C34 C 1.5695(4) 0.4134(3) 0.6927(2) 0.046(2) Uani 1 1 d U . .
H34A H 1.5984 0.4304 0.7084 0.055 Uiso 1 1 calc R . .
H34B H 1.5838 0.3797 0.6836 0.055 Uiso 1 1 calc R . .
C35 C 1.5597(3) 0.5033(4) 0.6689(2) 0.042(2) Uani 1 1 d U . .
H35A H 1.5784 0.5127 0.6904 0.050 Uiso 1 1 calc R . .
C36 C 1.5438(3) 0.5494(3) 0.6462(2) 0.042(2) Uani 1 1 d U . .
C37 C 1.5536(4) 0.6029(3) 0.6607(2) 0.048(2) Uani 1 1 d U . .
H37A H 1.5707 0.6061 0.6833 0.057 Uiso 1 1 calc R . .
C38 C 1.5387(4) 0.6499(4) 0.6424(2) 0.053(2) Uani 1 1 d U . .
H38A H 1.5443 0.6845 0.6528 0.063 Uiso 1 1 calc R . .
C39 C 1.5151(4) 0.6457(4) 0.6083(2) 0.052(2) Uani 1 1 d U . .
H39A H 1.5052 0.6777 0.5957 0.062 Uiso 1 1 calc R . .
C40 C 1.5063(3) 0.5944(3) 0.5928(2) 0.041(2) Uani 1 1 d U . .
C41 C 1.5199(3) 0.5455(3) 0.61167(18) 0.0281(17) Uani 1 1 d U . .
C42 C 1.4742(4) 0.6343(4) 0.5377(2) 0.059(3) Uani 1 1 d U . .
H42A H 1.4608 0.6228 0.5146 0.088 Uiso 1 1 calc R . .
H42B H 1.5065 0.6562 0.5375 0.088 Uiso 1 1 calc R . .
H42C H 1.4468 0.6560 0.5468 0.088 Uiso 1 1 calc R . .
C43 C 1.3940(4) -0.0570(4) 0.9491(2) 0.057(3) Uani 1 1 d U . .
H43A H 1.4162 -0.0504 0.9709 0.086 Uiso 1 1 calc R . .
H43B H 1.3975 -0.0951 0.9426 0.086 Uiso 1 1 calc R . .
H43C H 1.3566 -0.0491 0.9513 0.086 Uiso 1 1 calc R . .
C44 C 1.4659(4) -0.0170(4) 0.9242(2) 0.046(2) Uani 1 1 d U . .
C45 C 1.5059(4) -0.0502(4) 0.9435(2) 0.054(2) Uani 1 1 d U . .
H45A H 1.4953 -0.0788 0.9571 0.065 Uiso 1 1 calc R . .
C46 C 1.5590(5) -0.0406(4) 0.9424(3) 0.069(3) Uani 1 1 d U . .
H46A H 1.5851 -0.0602 0.9569 0.082 Uiso 1 1 calc R . .
C47 C 1.5754(4) -0.0017(4) 0.9198(3) 0.060(3) Uani 1 1 d U . .
H47A H 1.6121 0.0023 0.9175 0.072 Uiso 1 1 calc R . .
C48 C 1.5364(4) 0.0316(3) 0.9005(2) 0.042(2) Uani 1 1 d U . .
C49 C 1.4819(3) 0.0254(3) 0.9028(2) 0.037(2) Uani 1 1 d U . .
C50 C 1.5576(4) 0.0708(3) 0.8765(2) 0.042(2) Uani 1 1 d U . .
H50A H 1.5939 0.0662 0.8733 0.051 Uiso 1 1 calc R . .
C51 C 1.5619(3) 0.1383(3) 0.83483(19) 0.0335(19) Uani 1 1 d U . .
H51A H 1.5999 0.1271 0.8387 0.040 Uiso 1 1 calc R . .
H51B H 1.5603 0.1780 0.8385 0.040 Uiso 1 1 calc R . .
C52 C 1.5386(3) 0.1250(3) 0.79801(19) 0.0337(19) Uani 1 1 d U . .
H52A H 1.5460 0.0866 0.7932 0.040 Uiso 1 1 calc R . .
H52B H 1.4993 0.1299 0.7953 0.040 Uiso 1 1 calc R . .
C53 C 1.5622(3) 0.1614(3) 0.77244(19) 0.039(2) Uani 1 1 d U . .
H53B H 1.6016 0.1623 0.7784 0.058 Uiso 1 1 calc R . .
H53C H 1.5488 0.1988 0.7744 0.058 Uiso 1 1 calc R . .
C54 C 1.2308(4) -0.1647(4) 0.9309(2) 0.059(3) Uani 1 1 d U . .
H54A H 1.2563 -0.1828 0.9480 0.088 Uiso 1 1 calc R . .
H54B H 1.2127 -0.1919 0.9155 0.088 Uiso 1 1 calc R . .
H54C H 1.2044 -0.1449 0.9420 0.088 Uiso 1 1 calc R . .
C55 C 1.3030(4) -0.1484(4) 0.8979(2) 0.051(2) Uani 1 1 d U . .
C56 C 1.3188(5) -0.2017(4) 0.9002(3) 0.085(4) Uani 1 1 d U . .
H56A H 1.3008 -0.2261 0.9133 0.102 Uiso 1 1 calc R . .
C57 C 1.3607(6) -0.2210(5) 0.8840(4) 0.104(4) Uani 1 1 d U . .
H57A H 1.3687 -0.2587 0.8838 0.125 Uiso 1 1 calc R . .
C58 C 1.3913(5) -0.1826(4) 0.8677(3) 0.088(4) Uani 1 1 d U . .
H58A H 1.4221 -0.1943 0.8584 0.106 Uiso 1 1 calc R . .
C59 C 1.3759(4) -0.1261(4) 0.8652(2) 0.052(2) Uani 1 1 d U . .
C60 C 1.3304(3) -0.1094(3) 0.8791(2) 0.038(2) Uani 1 1 d U . .
C61 C 1.4078(3) -0.0909(3) 0.8455(2) 0.042(2) Uani 1 1 d U . .
H61A H 1.4330 -0.1090 0.8337 0.051 Uiso 1 1 calc R . .
C62 C 1.4444(3) -0.0159(3) 0.82000(19) 0.0340(19) Uani 1 1 d U . .
H62A H 1.4794 -0.0343 0.8248 0.041 Uiso 1 1 calc R . .
H62B H 1.4498 0.0233 0.8248 0.041 Uiso 1 1 calc R . .
C63 C 1.4211(3) -0.0241(3) 0.7817(2) 0.041(2) Uani 1 1 d U . .
H63A H 1.4203 -0.0634 0.7763 0.049 Uiso 1 1 calc R . .
H63B H 1.3839 -0.0104 0.7779 0.049 Uiso 1 1 calc R . .
C64 C 1.4549(4) 0.0060(3) 0.75791(19) 0.039(2) Uani 1 1 d U . .
H64B H 1.4929 -0.0045 0.7636 0.059 Uiso 1 1 calc R . .
H64C H 1.4522 0.0456 0.7614 0.059 Uiso 1 1 calc R . .
C65 C 1.0275(5) -0.0578(5) 0.9691(3) 0.087(4) Uani 1 1 d U . .
H65A H 1.0099 -0.0933 0.9680 0.131 Uiso 1 1 calc R . .
H65B H 1.0008 -0.0294 0.9630 0.131 Uiso 1 1 calc R . .
H65C H 1.0454 -0.0515 0.9921 0.131 Uiso 1 1 calc R . .
C66 C 1.0587(4) -0.0872(4) 0.9156(2) 0.048(2) Uani 1 1 d U . .
C67 C 1.0086(4) -0.1125(4) 0.9038(3) 0.064(3) Uani 1 1 d U . .
H67A H 0.9796 -0.1091 0.9166 0.077 Uiso 1 1 calc R . .
C68 C 1.0019(4) -0.1430(4) 0.8727(3) 0.063(3) Uani 1 1 d U . .
H68A H 0.9693 -0.1608 0.8650 0.075 Uiso 1 1 calc R . .
C69 C 1.0452(4) -0.1454(4) 0.8544(3) 0.060(3) Uani 1 1 d U . .
H69A H 1.0417 -0.1661 0.8341 0.073 Uiso 1 1 calc R . .
C70 C 1.0953(4) -0.1179(3) 0.8648(2) 0.042(2) Uani 1 1 d U . .
C71 C 1.1027(3) -0.0879(3) 0.8962(2) 0.036(2) Uani 1 1 d U . .
C72 C 1.1360(4) -0.1219(4) 0.8412(2) 0.051(2) Uani 1 1 d U . .
H72A H 1.1272 -0.1464 0.8229 0.061 Uiso 1 1 calc R . .
C73 C 1.2129(4) -0.1075(4) 0.8133(2) 0.062(3) Uani 1 1 d U . .
H73A H 1.1995 -0.1405 0.8008 0.074 Uiso 1 1 calc R . .
H73B H 1.2505 -0.1142 0.8230 0.074 Uiso 1 1 calc R . .
C74 C 1.2109(5) -0.0600(5) 0.7886(3) 0.077(3) Uani 1 1 d U . .
H74A H 1.2263 -0.0265 0.7997 0.093 Uiso 1 1 calc R A 1
H74B H 1.1741 -0.0527 0.7776 0.093 Uiso 1 1 calc R A 1
C75 C 1.2479(8) -0.0843(8) 0.7626(4) 0.044(3) Uani 0.484(12) 1 d PU . 1
H75B H 1.2839 -0.0727 0.7731 0.066 Uiso 0.484(12) 1 calc PR . 1
H75C H 1.2465 -0.1237 0.7675 0.066 Uiso 0.484(12) 1 calc PR . 1
C76 C 1.2555(7) -0.0399(7) 0.7645(4) 0.044(3) Uani 0.516(12) 1 d PU . 2
H76A H 1.2662 -0.0024 0.7715 0.066 Uiso 0.516(12) 1 calc PR . 2
H76B H 1.2875 -0.0631 0.7700 0.066 Uiso 0.516(12) 1 calc PR . 2
C77 C 0.9376(4) 0.2552(3) 0.9548(2) 0.051(2) Uani 1 1 d U . .
H77A H 0.9421 0.2383 0.9772 0.077 Uiso 1 1 calc R . .
H77B H 0.8995 0.2574 0.9461 0.077 Uiso 1 1 calc R . .
H77C H 0.9530 0.2918 0.9564 0.077 Uiso 1 1 calc R . .
C78 C 0.9513(3) 0.1662(3) 0.9294(2) 0.039(2) Uani 1 1 d U . .
C79 C 0.9123(4) 0.1429(4) 0.9451(2) 0.048(2) Uani 1 1 d U . .
H79A H 0.8920 0.1642 0.9587 0.058 Uiso 1 1 calc R . .
C80 C 0.9025(4) 0.0867(4) 0.9410(2) 0.059(3) Uani 1 1 d U . .
H80A H 0.8759 0.0697 0.9522 0.071 Uiso 1 1 calc R . .
C81 C 0.9319(4) 0.0565(4) 0.9206(2) 0.054(3) Uani 1 1 d U . .
H81A H 0.9243 0.0190 0.9174 0.065 Uiso 1 1 calc R . .
C82 C 0.9732(3) 0.0801(3) 0.9043(2) 0.042(2) Uani 1 1 d U . .
C83 C 0.9844(3) 0.1359(3) 0.9099(2) 0.038(2) Uani 1 1 d U . .
C84 C 0.9986(3) 0.0431(3) 0.8815(2) 0.039(2) Uani 1 1 d U . .
H84A H 0.9822 0.0086 0.8776 0.047 Uiso 1 1 calc R . .
C85 C 1.0532(3) 0.0101(3) 0.84145(18) 0.0332(19) Uani 1 1 d U . .
H85A H 1.0327 -0.0235 0.8443 0.040 Uiso 1 1 calc R . .
H85B H 1.0917 0.0013 0.8462 0.040 Uiso 1 1 calc R . .
C86 C 1.0406(4) 0.0299(3) 0.80532(19) 0.039(2) Uani 1 1 d U . .
H86A H 1.0552 0.0670 0.8036 0.046 Uiso 1 1 calc R . .
H86B H 1.0013 0.0318 0.7991 0.046 Uiso 1 1 calc R . .
C87 C 1.0644(4) -0.0078(3) 0.77998(19) 0.039(2) Uani 1 1 d U . .
H87B H 1.0545 -0.0458 0.7844 0.059 Uiso 1 1 calc R . .
H87C H 1.1039 -0.0052 0.7840 0.059 Uiso 1 1 calc R . .
C88 C 0.8640(4) 0.4578(4) 0.9021(2) 0.057(3) Uani 1 1 d U . .
H88A H 0.8397 0.4528 0.9191 0.085 Uiso 1 1 calc R . .
H88B H 0.8432 0.4653 0.8800 0.085 Uiso 1 1 calc R . .
H88C H 0.8881 0.4883 0.9087 0.085 Uiso 1 1 calc R . .
C89 C 0.8665(3) 0.3613(4) 0.8933(2) 0.044(2) Uani 1 1 d U . .
C92 C 0.8116(4) 0.3559(4) 0.8982(3) 0.061(3) Uani 1 1 d U . .
H92B H 0.7936 0.3860 0.9064 0.074 Uiso 1 1 calc R . .
C93 C 0.7836(4) 0.3064(4) 0.8909(3) 0.073(3) Uani 1 1 d U . .
H93A H 0.7474 0.3026 0.8947 0.087 Uiso 1 1 calc R . .
C94 C 0.8121(4) 0.2622(4) 0.8775(3) 0.065(3) Uani 1 1 d U . .
H94A H 0.7939 0.2291 0.8714 0.078 Uiso 1 1 calc R . .
C95 C 0.8671(4) 0.2674(4) 0.8733(2) 0.048(2) Uani 1 1 d U . .
C96 C 0.8950(3) 0.3167(3) 0.8812(2) 0.040(2) Uani 1 1 d U . .
C97 C 0.8890(3) 0.2214(3) 0.8563(2) 0.045(2) Uani 1 1 d U . .
H97A H 0.8644 0.1936 0.8484 0.053 Uiso 1 1 calc R . .
C98 C 0.9454(3) 0.1669(3) 0.82706(19) 0.040(2) Uani 1 1 d U . .
H98A H 0.9825 0.1530 0.8319 0.048 Uiso 1 1 calc R . .
H98B H 0.9206 0.1370 0.8307 0.048 Uiso 1 1 calc R . .
C99 C 0.9349(3) 0.1858(3) 0.79089(19) 0.039(2) Uani 1 1 d U . .
H99A H 0.9551 0.2198 0.7885 0.047 Uiso 1 1 calc R . .
H99B H 0.8964 0.1942 0.7852 0.047 Uiso 1 1 calc R . .
C100 C 0.9513(3) 0.1424(3) 0.76515(19) 0.037(2) Uani 1 1 d U . .
H10D H 0.9902 0.1354 0.7701 0.056 Uiso 1 1 calc R . .
H10E H 0.9324 0.1079 0.7683 0.056 Uiso 1 1 calc R . .
C101 C 1.3826(4) 0.5517(4) 0.9782(2) 0.060(3) Uani 1 1 d U . .
H10F H 1.4009 0.5840 0.9712 0.090 Uiso 1 1 calc R . .
H10G H 1.4072 0.5207 0.9798 0.090 Uiso 1 1 calc R . .
H10H H 1.3710 0.5583 1.0004 0.090 Uiso 1 1 calc R . .
C102 C 1.2996(3) 0.5833(3) 0.94431(18) 0.0324(19) Uani 1 1 d U . .
C103 C 1.3073(4) 0.6360(3) 0.9561(2) 0.042(2) Uani 1 1 d U . .
H10I H 1.3384 0.6454 0.9711 0.051 Uiso 1 1 calc R . .
C104 C 1.2673(4) 0.6761(4) 0.9454(2) 0.050(2) Uani 1 1 d U . .
H10J H 1.2714 0.7121 0.9538 0.059 Uiso 1 1 calc R . .
C105 C 1.2231(4) 0.6623(3) 0.9230(2) 0.041(2) Uani 1 1 d U . .
H10K H 1.1970 0.6893 0.9162 0.049 Uiso 1 1 calc R . .
C106 C 1.2151(3) 0.6083(3) 0.90946(19) 0.0321(18) Uani 1 1 d U . .
C107 C 1.2536(3) 0.5679(3) 0.92079(19) 0.0312(18) Uani 1 1 d U . .
C108 C 1.1665(3) 0.6004(3) 0.88558(18) 0.0334(19) Uani 1 1 d U . .
H10L H 1.1444 0.6316 0.8815 0.040 Uiso 1 1 calc R . .
C109 C 1.0971(3) 0.5607(3) 0.84563(18) 0.0333(19) Uani 1 1 d U . .
H10M H 1.0795 0.5956 0.8497 0.040 Uiso 1 1 calc R . .
H10N H 1.0729 0.5308 0.8504 0.040 Uiso 1 1 calc R . .
C110 C 1.1075(3) 0.5577(3) 0.80828(18) 0.0344(19) Uani 1 1 d U . .
H11D H 1.1331 0.5280 0.8057 0.041 Uiso 1 1 calc R . .
H11E H 1.1237 0.5922 0.8019 0.041 Uiso 1 1 calc R . .
C111 C 1.0545(3) 0.5473(3) 0.78409(19) 0.039(2) Uani 1 1 d U . .
H11F H 1.0405 0.5109 0.7889 0.046 Uiso 1 1 calc R . .
H11G H 1.0276 0.5745 0.7888 0.046 Uiso 1 1 calc R . .
C112 C 1.0618(3) 0.5503(3) 0.74602(18) 0.0343(19) Uani 1 1 d U . .
H11H H 1.0955 0.5319 0.7426 0.041 Uiso 1 1 calc R . .
H11I H 1.0647 0.5888 0.7394 0.041 Uiso 1 1 calc R . .
C113 C 1.0146(3) 0.5234(3) 0.7229(2) 0.037(2) Uani 1 1 d U . .
H11K H 1.0149 0.4838 0.7271 0.056 Uiso 1 1 calc R . .
H11L H 0.9804 0.5381 0.7286 0.056 Uiso 1 1 calc R . .
C114 C 1.3526(4) 0.3332(3) 0.9184(2) 0.054(3) Uani 1 1 d U . .
H11M H 1.3518 0.3444 0.9419 0.081 Uiso 1 1 calc R . .
H11N H 1.3838 0.3099 0.9171 0.081 Uiso 1 1 calc R . .
H11O H 1.3199 0.3130 0.9103 0.081 Uiso 1 1 calc R . .
C115 C 1.3563(3) 0.3830(3) 0.8963(2) 0.0347(19) Uani 1 1 d U . .
C116 C 1.3796(3) 0.4092(3) 0.7542(2) 0.039(2) Uani 1 1 d U . .
H11P H 1.3444 0.4206 0.7430 0.059 Uiso 1 1 calc R . .
H11Q H 1.3822 0.3696 0.7536 0.059 Uiso 1 1 calc R . .
H11R H 1.4075 0.4253 0.7424 0.059 Uiso 1 1 calc R . .
C117 C 1.3867(3) 0.4282(3) 0.79066(19) 0.0316(18) Uani 1 1 d U . .
C118 C 1.4112(3) 0.2740(3) 0.8228(2) 0.037(2) Uani 1 1 d U . .
H11S H 1.3988 0.2364 0.8196 0.055 Uiso 1 1 calc R . .
H11T H 1.4147 0.2902 0.8008 0.055 Uiso 1 1 calc R . .
H11U H 1.3853 0.2948 0.8339 0.055 Uiso 1 1 calc R . .
C119 C 1.4657(3) 0.2747(3) 0.84512(19) 0.0296(18) Uani 1 1 d U . .
C120 C 1.4828(5) 0.3270(5) 0.9750(2) 0.080(3) Uani 1 1 d U . .
H12D H 1.4572 0.3555 0.9789 0.120 Uiso 1 1 calc R . .
H12E H 1.5150 0.3307 0.9915 0.120 Uiso 1 1 calc R . .
H12F H 1.4667 0.2913 0.9775 0.120 Uiso 1 1 calc R . .
C121 C 1.4976(4) 0.3326(4) 0.9396(2) 0.047(2) Uani 1 1 d U . .
C122 C 1.4348(4) 0.1124(4) 0.9631(2) 0.051(2) Uani 1 1 d U . .
H12G H 1.4175 0.0984 0.9414 0.077 Uiso 1 1 calc R . .
H12H H 1.4091 0.1339 0.9739 0.077 Uiso 1 1 calc R . .
H12I H 1.4476 0.0820 0.9779 0.077 Uiso 1 1 calc R . .
C123 C 1.4824(4) 0.1485(3) 0.9571(2) 0.043(2) Uani 1 1 d U . .
C124 C 1.3003(4) 0.1960(4) 0.9068(3) 0.067(3) Uani 1 1 d U . .
H12J H 1.3080 0.2333 0.9144 0.100 Uiso 1 1 calc R . .
H12K H 1.2924 0.1738 0.9260 0.100 Uiso 1 1 calc R . .
H12L H 1.2694 0.1958 0.8891 0.100 Uiso 1 1 calc R . .
C125 C 1.3491(4) 0.1724(4) 0.8926(2) 0.043(2) Uani 1 1 d U . .
C126 C 1.3381(3) 0.1201(3) 0.7684(2) 0.046(2) Uani 1 1 d U . .
H12M H 1.3550 0.1521 0.7597 0.069 Uiso 1 1 calc R . .
H12N H 1.3002 0.1278 0.7694 0.069 Uiso 1 1 calc R . .
H12O H 1.3412 0.0892 0.7532 0.069 Uiso 1 1 calc R . .
C127 C 1.3662(3) 0.1063(3) 0.8044(2) 0.0331(19) Uani 1 1 d U . .
C128 C 1.2693(5) 0.0757(4) 0.9729(3) 0.080(3) Uani 1 1 d U . .
H12P H 1.3018 0.0978 0.9772 0.120 Uiso 1 1 calc R . .
H12Q H 1.2651 0.0545 0.9933 0.120 Uiso 1 1 calc R . .
H12R H 1.2382 0.0995 0.9674 0.120 Uiso 1 1 calc R . .
C129 C 1.2735(4) 0.0377(3) 0.9437(2) 0.039(2) Uani 1 1 d U . .
C130 C 1.2211(4) 0.1239(3) 0.8345(2) 0.051(2) Uani 1 1 d U . .
H13A H 1.1886 0.1460 0.8338 0.076 Uiso 1 1 calc R . .
H13B H 1.2280 0.1161 0.8114 0.076 Uiso 1 1 calc R . .
H13C H 1.2514 0.1437 0.8466 0.076 Uiso 1 1 calc R . .
C131 C 1.2135(3) 0.0710(3) 0.85280(19) 0.0313(18) Uani 1 1 d U . .
C132 C 1.0850(4) 0.1397(4) 0.9754(2) 0.060(3) Uani 1 1 d U . .
H13D H 1.0677 0.1574 0.9548 0.090 Uiso 1 1 calc R . .
H13E H 1.1143 0.1626 0.9860 0.090 Uiso 1 1 calc R . .
H13F H 1.0589 0.1344 0.9913 0.090 Uiso 1 1 calc R . .
C133 C 1.1073(4) 0.0844(4) 0.9663(2) 0.046(2) Uani 1 1 d U . .
C134 C 1.1866(4) 0.2481(3) 0.9454(2) 0.047(2) Uani 1 1 d U . .
H13G H 1.2167 0.2255 0.9553 0.070 Uiso 1 1 calc R . .
H13H H 1.1646 0.2577 0.9630 0.070 Uiso 1 1 calc R . .
H13I H 1.2003 0.2812 0.9360 0.070 Uiso 1 1 calc R . .
C135 C 1.1530(3) 0.2165(3) 0.9173(2) 0.0332(19) Uani 1 1 d U . .
C136 C 1.0925(3) 0.3622(3) 0.9835(2) 0.044(2) Uani 1 1 d U . .
H13J H 1.1094 0.3269 0.9888 0.065 Uiso 1 1 calc R . .
H13K H 1.0748 0.3745 1.0026 0.065 Uiso 1 1 calc R . .
H13L H 1.1198 0.3887 0.9792 0.065 Uiso 1 1 calc R . .
C137 C 1.0507(3) 0.3568(3) 0.9516(2) 0.0318(18) Uani 1 1 d U . .
C138 C 1.0856(3) 0.2253(3) 0.7806(2) 0.040(2) Uani 1 1 d U . .
H13M H 1.1083 0.1986 0.7712 0.060 Uiso 1 1 calc R . .
H13N H 1.1034 0.2607 0.7821 0.060 Uiso 1 1 calc R . .
H13O H 1.0514 0.2281 0.7659 0.060 Uiso 1 1 calc R . .
C139 C 1.0755(3) 0.2072(3) 0.81624(19) 0.0300(18) Uani 1 1 d U . .
C140 C 1.1362(3) 0.3410(3) 0.8466(2) 0.037(2) Uani 1 1 d U . .
H14B H 1.1249 0.3029 0.8444 0.055 Uiso 1 1 calc R . .
H14C H 1.1698 0.3434 0.8620 0.055 Uiso 1 1 calc R . .
H14D H 1.1415 0.3553 0.8243 0.055 Uiso 1 1 calc R . .
C141 C 1.0931(3) 0.3742(3) 0.86090(18) 0.0292(18) Uani 1 1 d U . .
O50 O 1.2500 0.2792(4) 0.7500 0.093(4) Uani 1 2 d SU . .
C142 C 1.2556(5) 0.2752(5) 0.8129(3) 0.092(4) Uani 1 1 d DU . .
H14E H 1.2594 0.2983 0.8331 0.137 Uiso 1 1 calc R . .
H14F H 1.2862 0.2505 0.8140 0.137 Uiso 1 1 calc R . .
H14G H 1.2226 0.2541 0.8118 0.137 Uiso 1 1 calc R . .
C143 C 1.2536(5) 0.3117(5) 0.7804(3) 0.093(4) Uani 1 1 d DU . .
H14H H 1.2223 0.3362 0.7791 0.111 Uiso 1 1 calc R . .
H14I H 1.2862 0.3344 0.7821 0.111 Uiso 1 1 calc R . .


_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
Nd1 O4 2.301(5) . ?
Nd1 O24 2.303(5) . ?
Nd1 O2 2.336(5) . ?
Nd1 O26 2.408(5) . ?
Nd1 O28 2.409(5) . ?
Nd1 O21 2.427(5) . ?
Nd1 N2 2.548(6) . ?
Nd1 O1 2.607(5) . ?
Nd1 Cd1 3.6745(9) . ?
Nd1 Cd11 3.7369(10) . ?
Nd2 O33 2.307(5) . ?
Nd2 O12 2.311(5) . ?
Nd2 O32 2.321(5) . ?
Nd2 O10 2.337(5) . ?
Nd2 O37 2.404(5) . ?
Nd2 O35 2.432(5) . ?
Nd2 N6 2.547(6) . ?
Nd2 O9 2.597(6) . ?
Nd2 Cd4 3.6597(9) . ?
Nd3 O44 2.310(5) . ?
Nd3 O42 2.311(5) . ?
Nd3 O16 2.346(5) . ?
Nd3 O18 2.354(5) . ?
Nd3 O45 2.405(5) . ?
Nd3 O47 2.414(5) . ?
Nd3 N9 2.543(7) . ?
Nd3 O15 2.560(5) . ?
Nd3 Cd7 3.7171(10) . ?
Cd1 N3 2.242(6) . ?
Cd1 O25 2.257(5) . ?
Cd1 O6 2.266(5) . ?
Cd1 O28 2.277(5) . ?
Cd1 O4 2.344(5) . ?
Cd1 O3 2.505(5) . ?
Cd2 O6 2.231(5) . ?
Cd2 O30 2.256(6) . ?
Cd2 O25 2.284(5) . ?
Cd2 O5 2.380(6) . ?
Cd2 Cl6 2.417(2) . ?
Cd2 O29 2.436(5) . ?
Cd2 C123 2.713(9) . ?
Cd3 O31 2.268(5) . ?
Cd3 N5 2.276(6) . ?
Cd3 O34 2.287(5) . ?
Cd3 O10 2.321(5) . ?
Cd3 O27 2.353(5) . ?
Cd3 O29 2.414(5) . ?
Cd4 O14 2.236(5) . ?
Cd4 O38 2.264(5) . ?
Cd4 N7 2.272(7) . ?
Cd4 O35 2.296(5) . ?
Cd4 O12 2.306(5) . ?
Cd4 O11 2.501(5) . ?
Cd5 O14 2.235(5) . ?
Cd5 O38 2.269(5) . ?
Cd5 O39 2.274(6) . ?
Cd5 O13 2.408(6) . ?
Cd5 O40 2.409(5) . ?
Cd5 Cl5 2.459(2) . ?
Cd5 C133 2.700(9) . ?
Cd6 O41 2.205(5) . ?
Cd6 N8 2.280(6) . ?
Cd6 O43 2.282(5) . ?
Cd6 O16 2.325(5) . ?
Cd6 O36 2.387(5) . ?
Cd6 O40 2.486(5) . ?
Cd7 O7 2.243(5) 2_756 ?
Cd7 N4 2.256(7) 2_756 ?
Cd7 O46 2.264(5) . ?
Cd7 O47 2.287(5) . ?
Cd7 O18 2.325(5) . ?
Cd7 O17 2.454(5) . ?
Cd8 O7 2.245(5) 2_756 ?
Cd8 O46 2.314(5) . ?
Cd8 O8 2.413(5) 2_756 ?
Cd8 Cl7 2.495(2) 3_767 ?
Cd8 Cl4 2.526(2) . ?
Cd8 Cl7 2.607(2) . ?
Cd9 O20 2.249(5) . ?
Cd9 N10 2.259(6) . ?
Cd9 O48 2.274(5) . ?
Cd9 Cl3 2.587(2) . ?
Cd9 Cl2 2.596(2) . ?
Cd9 Cl4 2.785(2) . ?
Cd10 O22 2.270(5) . ?
Cd10 O20 2.287(5) . ?
Cd10 O49 2.409(5) . ?
Cd10 O19 2.409(5) . ?
Cd10 Cl1 2.440(2) . ?
Cd10 Cl3 2.545(2) . ?
Cd11 O23 2.230(5) . ?
Cd11 N1 2.245(6) . ?
Cd11 O22 2.293(5) . ?
Cd11 O2 2.315(5) . ?
Cd11 Cl2 2.545(2) . ?
Cd11 O21 2.626(5) . ?
Cl7 Cd8 2.495(2) 3_767 ?
N1 C8 1.291(9) . ?
N1 C9 1.425(9) . ?
N2 C19 1.273(9) . ?
N2 C20 1.472(9) . ?
N3 C28 1.316(9) . ?
N3 C29 1.489(9) . ?
N4 C35 1.269(10) . ?
N4 C34 1.476(9) . ?
N4 Cd7 2.256(7) 2_756 ?
N5 C50 1.273(10) . ?
N5 C51 1.456(9) . ?
N6 C61 1.252(9) . ?
N6 C62 1.486(9) . ?
N7 C72 1.247(11) . ?
N7 C73 1.454(10) . ?
N8 C84 1.257(9) . ?
N8 C85 1.468(9) . ?
N9 C97 1.264(9) . ?
N9 C98 1.487(9) . ?
N10 C108 1.294(9) . ?
N10 C109 1.473(9) . ?
O1 C2 1.357(9) . ?
O1 C1 1.432(9) . ?
O2 C7 1.327(8) . ?
O3 C13 1.387(8) . ?
O3 C12 1.416(9) . ?
O4 C18 1.347(9) . ?
O5 C22 1.352(9) . ?
O5 C21 1.453(9) . ?
O6 C27 1.288(9) . ?
O7 C41 1.316(8) . ?
O7 Cd7 2.243(5) 2_756 ?
O7 Cd8 2.245(5) 2_756 ?
O8 C40 1.357(9) . ?
O8 C42 1.429(9) . ?
O8 Cd8 2.413(5) 2_756 ?
O9 C44 1.352(10) . ?
O9 C43 1.405(9) . ?
O10 C49 1.313(9) . ?
O11 C55 1.369(10) . ?
O11 C54 1.427(9) . ?
O12 C60 1.340(9) . ?
O13 C66 1.362(10) . ?
O13 C65 1.444(10) . ?
O14 C71 1.292(9) . ?
O15 C78 1.390(9) . ?
O15 C77 1.451(8) . ?
O16 C83 1.354(8) . ?
O17 C89 1.353(9) . ?
O17 C88 1.422(9) . ?
O18 C96 1.323(9) . ?
O19 C102 1.387(9) . ?
O19 C101 1.449(9) . ?
O20 C107 1.329(8) . ?
O21 C115 1.261(8) . ?
O22 C115 1.260(9) . ?
O23 C117 1.265(9) . ?
O24 C117 1.257(9) . ?
O25 C121 1.275(10) . ?
O26 C121 1.225(9) . ?
O27 C119 1.238(8) . ?
O28 C119 1.288(8) . ?
O29 C123 1.214(9) . ?
O30 C123 1.273(9) . ?
O31 C125 1.236(10) . ?
O32 C125 1.247(9) . ?
O33 C127 1.257(8) . ?
O34 C127 1.265(9) . ?
O35 C131 1.278(9) . ?
O36 C131 1.240(8) . ?
O37 C129 1.264(9) . ?
O38 C129 1.277(9) . ?
O39 C133 1.285(10) . ?
O40 C133 1.227(9) . ?
O41 C135 1.261(9) . ?
O42 C135 1.260(9) . ?
O43 C139 1.252(8) . ?
O44 C139 1.247(8) . ?
O45 C137 1.233(9) . ?
O46 C137 1.265(9) . ?
O47 C141 1.282(8) . ?
O48 C141 1.249(8) . ?
O49 H49A 0.8200 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.350(11) . ?
C2 C7 1.415(11) . ?
C3 C4 1.412(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(12) . ?
C4 H4B 0.9300 . ?
C5 C6 1.404(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.422(10) . ?
C6 C8 1.426(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.525(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.525(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.517(14) 2_756 ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.351(10) . ?
C13 C18 1.410(10) . ?
C14 C15 1.401(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(11) . ?
C15 H15A 0.9300 . ?
C16 C17 1.397(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(10) . ?
C17 C19 1.464(10) . ?
C19 H19A 0.9300 . ?
C20 C113 1.511(10) 2_756 ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.354(11) . ?
C22 C27 1.453(10) . ?
C23 C24 1.357(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.375(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.412(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(10) . ?
C26 C28 1.448(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.517(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.512(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.546(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.503(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.499(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.445(11) . ?
C35 H35A 0.9300 . ?
C36 C41 1.401(11) . ?
C36 C37 1.416(11) . ?
C37 C38 1.364(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.382(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.382(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.410(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.409(12) . ?
C44 C49 1.410(11) . ?
C45 C46 1.341(13) . ?
C45 H45A 0.9300 . ?
C46 C47 1.383(13) . ?
C46 H46A 0.9300 . ?
C47 C48 1.395(12) . ?
C47 H47A 0.9300 . ?
C48 C49 1.371(11) . ?
C48 C50 1.477(11) . ?
C50 H50A 0.9300 . ?
C51 C52 1.509(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.503(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C100 1.530(10) 2_756 ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.344(12) . ?
C55 C60 1.419(11) . ?
C56 C57 1.364(15) . ?
C56 H56A 0.9300 . ?
C57 C58 1.403(15) . ?
C57 H57A 0.9300 . ?
C58 C59 1.415(13) . ?
C58 H58A 0.9300 . ?
C59 C60 1.371(11) . ?
C59 C61 1.448(11) . ?
C61 H61A 0.9300 . ?
C62 C63 1.541(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.516(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C87 1.528(10) 2_756 ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.402(13) . ?
C66 C71 1.405(11) . ?
C67 C68 1.410(13) . ?
C67 H67A 0.9300 . ?
C68 C69 1.364(13) . ?
C68 H68A 0.9300 . ?
C69 C70 1.416(12) . ?
C69 H69A 0.9300 . ?
C70 C71 1.414(11) . ?
C70 C72 1.454(12) . ?
C72 H72A 0.9300 . ?
C73 C74 1.494(14) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.565(18) . ?
C74 C76 1.613(18) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C75 1.01(3) 2_756 ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C76 1.13(3) 2_756 ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.333(10) . ?
C78 C83 1.395(10) . ?
C79 C80 1.383(12) . ?
C79 H79A 0.9300 . ?
C80 C81 1.361(12) . ?
C80 H80A 0.9300 . ?
C81 C82 1.394(11) . ?
C81 H81A 0.9300 . ?
C82 C83 1.385(11) . ?
C82 C84 1.458(11) . ?
C84 H84A 0.9300 . ?
C85 C86 1.481(10) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.518(10) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C64 1.528(10) 2_756 ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C92 1.400(12) . ?
C89 C96 1.401(11) . ?
C92 C93 1.390(12) . ?
C92 H92B 0.9300 . ?
C93 C94 1.418(12) . ?
C93 H93A 0.9300 . ?
C94 C95 1.397(12) . ?
C94 H94A 0.9300 . ?
C95 C96 1.390(11) . ?
C95 C97 1.437(11) . ?
C97 H97A 0.9300 . ?
C98 C99 1.473(10) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.542(10) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 C53 1.530(10) 2_756 ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C101 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C102 C103 1.357(10) . ?
C102 C107 1.414(10) . ?
C103 C104 1.406(12) . ?
C103 H10I 0.9300 . ?
C104 C105 1.349(11) . ?
C104 H10J 0.9300 . ?
C105 C106 1.408(10) . ?
C105 H10K 0.9300 . ?
C106 C107 1.392(10) . ?
C106 C108 1.432(10) . ?
C108 H10L 0.9300 . ?
C109 C110 1.514(10) . ?
C109 H10M 0.9700 . ?
C109 H10N 0.9700 . ?
C110 C111 1.531(10) . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C111 C112 1.521(10) . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C112 C113 1.523(10) . ?
C112 H11H 0.9700 . ?
C112 H11I 0.9700 . ?
C113 C20 1.511(10) 2_756 ?
C113 H11K 0.9700 . ?
C113 H11L 0.9700 . ?
C114 C115 1.488(11) . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
C116 C117 1.482(10) . ?
C116 H11P 0.9600 . ?
C116 H11Q 0.9600 . ?
C116 H11R 0.9600 . ?
C118 C119 1.504(11) . ?
C118 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C118 H11U 0.9600 . ?
C120 C121 1.481(11) . ?
C120 H12D 0.9600 . ?
C120 H12E 0.9600 . ?
C120 H12F 0.9600 . ?
C122 C123 1.507(11) . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C124 C125 1.504(11) . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C124 H12L 0.9600 . ?
C126 C127 1.518(10) . ?
C126 H12M 0.9600 . ?
C126 H12N 0.9600 . ?
C126 H12O 0.9600 . ?
C128 C129 1.478(11) . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C128 H12R 0.9600 . ?
C130 C131 1.485(10) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C132 C133 1.504(12) . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C134 C135 1.493(11) . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C136 C137 1.514(11) . ?
C136 H13J 0.9600 . ?
C136 H13K 0.9600 . ?
C136 H13L 0.9600 . ?
C138 C139 1.508(10) . ?
C138 H13M 0.9600 . ?
C138 H13N 0.9600 . ?
C138 H13O 0.9600 . ?
C140 C141 1.498(10) . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C140 H14D 0.9600 . ?
O50 C143 1.414(12) 2_756 ?
O50 C143 1.415(12) . ?
C142 C143 1.537(5) . ?
C142 H14E 0.9600 . ?
C142 H14F 0.9600 . ?
C142 H14G 0.9600 . ?
C143 H14H 0.9700 . ?
C143 H14I 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Nd1 O24 114.11(19) . . ?
O4 Nd1 O2 133.68(18) . . ?
O24 Nd1 O2 89.46(18) . . ?
O4 Nd1 O26 82.79(19) . . ?
O24 Nd1 O26 144.40(19) . . ?
O2 Nd1 O26 100.98(17) . . ?
O4 Nd1 O28 69.36(17) . . ?
O24 Nd1 O28 79.76(17) . . ?
O2 Nd1 O28 156.88(17) . . ?
O26 Nd1 O28 77.60(17) . . ?
O4 Nd1 O21 146.93(17) . . ?
O24 Nd1 O21 76.18(18) . . ?
O2 Nd1 O21 74.87(17) . . ?
O26 Nd1 O21 74.00(19) . . ?
O28 Nd1 O21 82.68(16) . . ?
O4 Nd1 N2 72.58(19) . . ?
O24 Nd1 N2 75.89(19) . . ?
O2 Nd1 N2 75.90(18) . . ?
O26 Nd1 N2 139.6(2) . . ?
O28 Nd1 N2 120.24(17) . . ?
O21 Nd1 N2 139.33(19) . . ?
O4 Nd1 O1 76.51(17) . . ?
O24 Nd1 O1 142.65(17) . . ?
O2 Nd1 O1 62.49(17) . . ?
O26 Nd1 O1 69.62(18) . . ?
O28 Nd1 O1 134.97(17) . . ?
O21 Nd1 O1 115.35(17) . . ?
N2 Nd1 O1 73.71(18) . . ?
O4 Nd1 Cd1 38.12(12) . . ?
O24 Nd1 Cd1 110.93(13) . . ?
O2 Nd1 Cd1 159.62(12) . . ?
O26 Nd1 Cd1 62.50(13) . . ?
O28 Nd1 Cd1 37.10(12) . . ?
O21 Nd1 Cd1 109.02(12) . . ?
N2 Nd1 Cd1 108.28(14) . . ?
O1 Nd1 Cd1 98.92(12) . . ?
O4 Nd1 Cd11 168.55(12) . . ?
O24 Nd1 Cd11 65.98(14) . . ?
O2 Nd1 Cd11 36.35(12) . . ?
O26 Nd1 Cd11 103.62(14) . . ?
O28 Nd1 Cd11 120.99(12) . . ?
O21 Nd1 Cd11 44.40(11) . . ?
N2 Nd1 Cd11 96.81(14) . . ?
O1 Nd1 Cd11 96.64(12) . . ?
Cd1 Nd1 Cd11 153.326(17) . . ?
O33 Nd2 O12 114.04(17) . . ?
O33 Nd2 O32 75.53(19) . . ?
O12 Nd2 O32 149.64(18) . . ?
O33 Nd2 O10 89.20(17) . . ?
O12 Nd2 O10 130.79(18) . . ?
O32 Nd2 O10 75.71(19) . . ?
O33 Nd2 O37 142.90(18) . . ?
O12 Nd2 O37 83.26(17) . . ?
O32 Nd2 O37 74.61(18) . . ?
O10 Nd2 O37 104.12(17) . . ?
O33 Nd2 O35 79.19(17) . . ?
O12 Nd2 O35 70.16(18) . . ?
O32 Nd2 O35 84.46(19) . . ?
O10 Nd2 O35 159.04(17) . . ?
O37 Nd2 O35 76.52(18) . . ?
O33 Nd2 N6 75.13(19) . . ?
O12 Nd2 N6 72.11(19) . . ?
O32 Nd2 N6 137.13(19) . . ?
O10 Nd2 N6 73.34(19) . . ?
O37 Nd2 N6 141.71(19) . . ?
O35 Nd2 N6 119.4(2) . . ?
O33 Nd2 O9 144.21(18) . . ?
O12 Nd2 O9 76.53(18) . . ?
O32 Nd2 O9 113.4(2) . . ?
O10 Nd2 O9 61.99(17) . . ?
O37 Nd2 O9 69.52(18) . . ?
O35 Nd2 O9 134.52(17) . . ?
N6 Nd2 O9 76.39(19) . . ?
O33 Nd2 Cd4 110.44(13) . . ?
O12 Nd2 Cd4 37.53(13) . . ?
O32 Nd2 Cd4 112.41(14) . . ?
O10 Nd2 Cd4 159.91(12) . . ?
O37 Nd2 Cd4 62.83(12) . . ?
O35 Nd2 Cd4 37.95(12) . . ?
N6 Nd2 Cd4 106.78(14) . . ?
O9 Nd2 Cd4 98.20(12) . . ?
O44 Nd3 O42 78.86(18) . . ?
O44 Nd3 O16 86.62(17) . . ?
O42 Nd3 O16 75.13(18) . . ?
O44 Nd3 O18 110.64(18) . . ?
O42 Nd3 O18 150.19(18) . . ?
O16 Nd3 O18 132.00(17) . . ?
O44 Nd3 O45 144.52(18) . . ?
O42 Nd3 O45 76.67(18) . . ?
O16 Nd3 O45 111.09(18) . . ?
O18 Nd3 O45 80.77(18) . . ?
O44 Nd3 O47 78.43(16) . . ?
O42 Nd3 O47 86.08(18) . . ?
O16 Nd3 O47 157.97(16) . . ?
O18 Nd3 O47 69.20(17) . . ?
O45 Nd3 O47 74.65(17) . . ?
O44 Nd3 N9 74.69(19) . . ?
O42 Nd3 N9 138.11(19) . . ?
O16 Nd3 N9 71.5(2) . . ?
O18 Nd3 N9 70.90(19) . . ?
O45 Nd3 N9 139.24(19) . . ?
O47 Nd3 N9 118.89(19) . . ?
O44 Nd3 O15 142.83(17) . . ?
O42 Nd3 O15 109.93(18) . . ?
O16 Nd3 O15 62.65(16) . . ?
O18 Nd3 O15 80.08(18) . . ?
O45 Nd3 O15 70.73(17) . . ?
O47 Nd3 O15 136.64(15) . . ?
N9 Nd3 O15 75.90(19) . . ?
O44 Nd3 Cd7 106.91(12) . . ?
O42 Nd3 Cd7 113.53(13) . . ?
O16 Nd3 Cd7 164.85(11) . . ?
O18 Nd3 Cd7 37.14(12) . . ?
O45 Nd3 Cd7 61.50(13) . . ?
O47 Nd3 Cd7 36.57(11) . . ?
N9 Nd3 Cd7 104.99(14) . . ?
O15 Nd3 Cd7 102.25(11) . . ?
N3 Cd1 O25 155.1(2) . . ?
N3 Cd1 O6 81.2(2) . . ?
O25 Cd1 O6 75.09(19) . . ?
N3 Cd1 O28 111.7(2) . . ?
O25 Cd1 O28 91.17(19) . . ?
O6 Cd1 O28 136.70(18) . . ?
N3 Cd1 O4 97.0(2) . . ?
O25 Cd1 O4 99.87(18) . . ?
O6 Cd1 O4 151.02(19) . . ?
O28 Cd1 O4 70.92(17) . . ?
N3 Cd1 O3 85.4(2) . . ?
O25 Cd1 O3 85.27(19) . . ?
O6 Cd1 O3 86.04(18) . . ?
O28 Cd1 O3 134.37(17) . . ?
O4 Cd1 O3 65.02(17) . . ?
N3 Cd1 Nd1 122.82(16) . . ?
O25 Cd1 Nd1 81.04(14) . . ?
O6 Cd1 Nd1 155.93(13) . . ?
O28 Cd1 Nd1 39.65(12) . . ?
O4 Cd1 Nd1 37.31(12) . . ?
O3 Cd1 Nd1 95.13(12) . . ?
O6 Cd2 O30 148.1(2) . . ?
O6 Cd2 O25 75.22(19) . . ?
O30 Cd2 O25 113.4(2) . . ?
O6 Cd2 O5 67.46(19) . . ?
O30 Cd2 O5 98.5(2) . . ?
O25 Cd2 O5 142.68(18) . . ?
O6 Cd2 Cl6 115.10(15) . . ?
O30 Cd2 Cl6 93.23(16) . . ?
O25 Cd2 Cl6 103.99(16) . . ?
O5 Cd2 Cl6 92.57(17) . . ?
O6 Cd2 O29 95.63(18) . . ?
O30 Cd2 O29 54.37(19) . . ?
O25 Cd2 O29 93.78(19) . . ?
O5 Cd2 O29 89.3(2) . . ?
Cl6 Cd2 O29 147.40(13) . . ?
O6 Cd2 C123 121.6(2) . . ?
O30 Cd2 C123 27.8(2) . . ?
O25 Cd2 C123 104.6(2) . . ?
O5 Cd2 C123 94.5(2) . . ?
Cl6 Cd2 C123 120.98(19) . . ?
O29 Cd2 C123 26.6(2) . . ?
O31 Cd3 N5 161.8(2) . . ?
O31 Cd3 O34 97.6(2) . . ?
N5 Cd3 O34 96.7(2) . . ?
O31 Cd3 O10 111.43(18) . . ?
N5 Cd3 O10 78.3(2) . . ?
O34 Cd3 O10 95.16(18) . . ?
O31 Cd3 O27 83.15(18) . . ?
N5 Cd3 O27 85.0(2) . . ?
O34 Cd3 O27 92.64(18) . . ?
O10 Cd3 O27 162.30(18) . . ?
O31 Cd3 O29 80.2(2) . . ?
N5 Cd3 O29 85.7(2) . . ?
O34 Cd3 O29 177.60(19) . . ?
O10 Cd3 O29 84.88(17) . . ?
O27 Cd3 O29 87.99(17) . . ?
O14 Cd4 O38 75.84(19) . . ?
O14 Cd4 N7 81.7(2) . . ?
O38 Cd4 N7 157.3(2) . . ?
O14 Cd4 O35 135.37(19) . . ?
O38 Cd4 O35 90.02(19) . . ?
N7 Cd4 O35 108.5(2) . . ?
O14 Cd4 O12 150.90(18) . . ?
O38 Cd4 O12 100.63(19) . . ?
N7 Cd4 O12 97.5(2) . . ?
O35 Cd4 O12 72.69(18) . . ?
O14 Cd4 O11 85.24(18) . . ?
O38 Cd4 O11 90.23(19) . . ?
N7 Cd4 O11 84.8(2) . . ?
O35 Cd4 O11 137.76(18) . . ?
O12 Cd4 O11 65.78(17) . . ?
O14 Cd4 Nd2 157.08(14) . . ?
O38 Cd4 Nd2 81.42(14) . . ?
N7 Cd4 Nd2 121.17(18) . . ?
O35 Cd4 Nd2 40.66(14) . . ?
O12 Cd4 Nd2 37.61(12) . . ?
O11 Cd4 Nd2 97.82(13) . . ?
O14 Cd5 O38 75.75(19) . . ?
O14 Cd5 O39 148.9(2) . . ?
O38 Cd5 O39 117.7(2) . . ?
O14 Cd5 O13 68.23(19) . . ?
O38 Cd5 O13 143.69(19) . . ?
O39 Cd5 O13 92.3(2) . . ?
O14 Cd5 O40 98.17(19) . . ?
O38 Cd5 O40 93.63(19) . . ?
O39 Cd5 O40 55.35(19) . . ?
O13 Cd5 O40 87.17(19) . . ?
O14 Cd5 Cl5 109.87(15) . . ?
O38 Cd5 Cl5 93.41(15) . . ?
O39 Cd5 Cl5 97.62(17) . . ?
O13 Cd5 Cl5 102.73(15) . . ?
O40 Cd5 Cl5 151.96(14) . . ?
O14 Cd5 C133 123.7(2) . . ?
O38 Cd5 C133 107.0(2) . . ?
O39 Cd5 C133 28.3(2) . . ?
O13 Cd5 C133 89.8(2) . . ?
O40 Cd5 C133 27.0(2) . . ?
Cl5 Cd5 C133 125.6(2) . . ?
O41 Cd6 N8 157.8(2) . . ?
O41 Cd6 O43 104.1(2) . . ?
N8 Cd6 O43 97.6(2) . . ?
O41 Cd6 O16 101.67(19) . . ?
N8 Cd6 O16 80.5(2) . . ?
O43 Cd6 O16 95.48(19) . . ?
O41 Cd6 O36 87.28(19) . . ?
N8 Cd6 O36 88.3(2) . . ?
O43 Cd6 O36 89.77(18) . . ?
O16 Cd6 O36 168.14(17) . . ?
O41 Cd6 O40 76.79(19) . . ?
N8 Cd6 O40 81.2(2) . . ?
O43 Cd6 O40 175.74(18) . . ?
O16 Cd6 O40 88.38(18) . . ?
O36 Cd6 O40 86.11(18) . . ?
O7 Cd7 N4 80.9(2) 2_756 2_756 ?
O7 Cd7 O46 77.53(18) 2_756 . ?
N4 Cd7 O46 158.2(2) 2_756 . ?
O7 Cd7 O47 135.84(18) 2_756 . ?
N4 Cd7 O47 106.4(2) 2_756 . ?
O46 Cd7 O47 91.08(18) . . ?
O7 Cd7 O18 150.99(18) 2_756 . ?
N4 Cd7 O18 101.0(2) 2_756 . ?
O46 Cd7 O18 96.65(18) . . ?
O47 Cd7 O18 71.89(17) . . ?
O7 Cd7 O17 84.86(18) 2_756 . ?
N4 Cd7 O17 83.3(2) 2_756 . ?
O46 Cd7 O17 92.17(18) . . ?
O47 Cd7 O17 138.69(17) . . ?
O18 Cd7 O17 66.82(17) . . ?
O7 Cd7 Nd3 157.49(14) 2_756 . ?
N4 Cd7 Nd3 121.16(17) 2_756 . ?
O46 Cd7 Nd3 80.60(12) . . ?
O47 Cd7 Nd3 38.96(12) . . ?
O18 Cd7 Nd3 37.68(13) . . ?
O17 Cd7 Nd3 101.33(12) . . ?
O7 Cd8 O46 76.46(18) 2_756 . ?
O7 Cd8 O8 68.34(18) 2_756 2_756 ?
O46 Cd8 O8 144.75(18) . 2_756 ?
O7 Cd8 Cl7 165.73(14) 2_756 3_767 ?
O46 Cd8 Cl7 116.75(14) . 3_767 ?
O8 Cd8 Cl7 98.47(13) 2_756 3_767 ?
O7 Cd8 Cl4 91.91(14) 2_756 . ?
O46 Cd8 Cl4 92.48(13) . . ?
O8 Cd8 Cl4 87.00(14) 2_756 . ?
Cl7 Cd8 Cl4 92.79(7) 3_767 . ?
O7 Cd8 Cl7 89.29(14) 2_756 . ?
O46 Cd8 Cl7 94.32(13) . . ?
O8 Cd8 Cl7 87.21(14) 2_756 . ?
Cl7 Cd8 Cl7 84.51(8) 3_767 . ?
Cl4 Cd8 Cl7 173.19(7) . . ?
O20 Cd9 N10 83.1(2) . . ?
O20 Cd9 O48 171.74(17) . . ?
N10 Cd9 O48 97.2(2) . . ?
O20 Cd9 Cl3 84.36(14) . . ?
N10 Cd9 Cl3 158.38(15) . . ?
O48 Cd9 Cl3 92.73(14) . . ?
O20 Cd9 Cl2 88.37(13) . . ?
N10 Cd9 Cl2 97.68(15) . . ?
O48 Cd9 Cl2 99.75(13) . . ?
Cl3 Cd9 Cl2 99.48(7) . . ?
O20 Cd9 Cl4 86.01(13) . . ?
N10 Cd9 Cl4 77.79(15) . . ?
O48 Cd9 Cl4 85.99(13) . . ?
Cl3 Cd9 Cl4 83.86(7) . . ?
Cl2 Cd9 Cl4 173.16(7) . . ?
O22 Cd10 O20 81.90(18) . . ?
O22 Cd10 O49 164.51(19) . . ?
O20 Cd10 O49 82.89(19) . . ?
O22 Cd10 O19 90.52(19) . . ?
O20 Cd10 O19 65.84(18) . . ?
O49 Cd10 O19 85.9(2) . . ?
O22 Cd10 Cl1 101.49(15) . . ?
O20 Cd10 Cl1 158.43(14) . . ?
O49 Cd10 Cl1 93.75(15) . . ?
O19 Cd10 Cl1 92.72(14) . . ?
O22 Cd10 Cl3 87.76(15) . . ?
O20 Cd10 Cl3 84.56(14) . . ?
O49 Cd10 Cl3 87.89(15) . . ?
O19 Cd10 Cl3 150.28(14) . . ?
Cl1 Cd10 Cl3 116.70(8) . . ?
O23 Cd11 N1 104.1(2) . . ?
O23 Cd11 O22 134.41(19) . . ?
N1 Cd11 O22 120.3(2) . . ?
O23 Cd11 O2 96.26(18) . . ?
N1 Cd11 O2 80.6(2) . . ?
O22 Cd11 O2 82.06(18) . . ?
O23 Cd11 Cl2 87.59(15) . . ?
N1 Cd11 Cl2 102.30(17) . . ?
O22 Cd11 Cl2 92.48(15) . . ?
O2 Cd11 Cl2 174.54(12) . . ?
O23 Cd11 O21 83.65(18) . . ?
N1 Cd11 O21 151.7(2) . . ?
O22 Cd11 O21 52.42(16) . . ?
O2 Cd11 O21 71.46(17) . . ?
Cl2 Cd11 O21 105.24(13) . . ?
O23 Cd11 Nd1 75.17(14) . . ?
N1 Cd11 Nd1 114.57(16) . . ?
O22 Cd11 Nd1 77.28(14) . . ?
O2 Cd11 Nd1 36.74(12) . . ?
Cl2 Cd11 Nd1 141.98(5) . . ?
O21 Cd11 Nd1 40.30(11) . . ?
Cd11 Cl2 Cd9 107.37(7) . . ?
Cd10 Cl3 Cd9 87.77(7) . . ?
Cd8 Cl4 Cd9 136.05(9) . . ?
Cd8 Cl7 Cd8 95.49(8) 3_767 . ?
C8 N1 C9 118.9(6) . . ?
C8 N1 Cd11 127.6(5) . . ?
C9 N1 Cd11 113.5(5) . . ?
C19 N2 C20 114.9(6) . . ?
C19 N2 Nd1 127.0(5) . . ?
C20 N2 Nd1 117.4(5) . . ?
C28 N3 C29 116.4(6) . . ?
C28 N3 Cd1 128.5(5) . . ?
C29 N3 Cd1 114.9(5) . . ?
C35 N4 C34 118.1(7) . . ?
C35 N4 Cd7 127.9(5) . 2_756 ?
C34 N4 Cd7 114.0(5) . 2_756 ?
C50 N5 C51 115.6(7) . . ?
C50 N5 Cd3 125.4(5) . . ?
C51 N5 Cd3 118.3(5) . . ?
C61 N6 C62 114.5(6) . . ?
C61 N6 Nd2 127.4(5) . . ?
C62 N6 Nd2 117.8(4) . . ?
C72 N7 C73 119.6(8) . . ?
C72 N7 Cd4 126.6(6) . . ?
C73 N7 Cd4 113.7(6) . . ?
C84 N8 C85 117.8(6) . . ?
C84 N8 Cd6 124.7(5) . . ?
C85 N8 Cd6 117.0(5) . . ?
C97 N9 C98 114.9(7) . . ?
C97 N9 Nd3 124.4(5) . . ?
C98 N9 Nd3 119.6(5) . . ?
C108 N10 C109 117.2(6) . . ?
C108 N10 Cd9 123.4(5) . . ?
C109 N10 Cd9 116.6(5) . . ?
C2 O1 C1 115.4(6) . . ?
C2 O1 Nd1 116.6(4) . . ?
C1 O1 Nd1 127.7(5) . . ?
C7 O2 Cd11 126.5(5) . . ?
C7 O2 Nd1 126.2(5) . . ?
Cd11 O2 Nd1 106.91(19) . . ?
C13 O3 C12 118.1(6) . . ?
C13 O3 Cd1 115.0(4) . . ?
C12 O3 Cd1 126.4(4) . . ?
C18 O4 Nd1 131.8(4) . . ?
C18 O4 Cd1 120.8(4) . . ?
Nd1 O4 Cd1 104.6(2) . . ?
C22 O5 C21 116.9(7) . . ?
C22 O5 Cd2 119.4(5) . . ?
C21 O5 Cd2 122.2(5) . . ?
C27 O6 Cd2 123.2(5) . . ?
C27 O6 Cd1 131.0(5) . . ?
Cd2 O6 Cd1 105.4(2) . . ?
C41 O7 Cd7 133.4(5) . 2_756 ?
C41 O7 Cd8 121.5(4) . 2_756 ?
Cd7 O7 Cd8 104.4(2) 2_756 2_756 ?
C40 O8 C42 118.3(6) . . ?
C40 O8 Cd8 115.9(5) . 2_756 ?
C42 O8 Cd8 125.7(5) . 2_756 ?
C44 O9 C43 116.6(7) . . ?
C44 O9 Nd2 116.1(5) . . ?
C43 O9 Nd2 127.3(5) . . ?
C49 O10 Cd3 123.8(5) . . ?
C49 O10 Nd2 126.1(5) . . ?
Cd3 O10 Nd2 109.8(2) . . ?
C55 O11 C54 115.5(6) . . ?
C55 O11 Cd4 114.5(4) . . ?
C54 O11 Cd4 126.0(5) . . ?
C60 O12 Cd4 120.4(4) . . ?
C60 O12 Nd2 133.2(5) . . ?
Cd4 O12 Nd2 104.86(19) . . ?
C66 O13 C65 119.7(7) . . ?
C66 O13 Cd5 115.6(5) . . ?
C65 O13 Cd5 124.2(6) . . ?
C71 O14 Cd5 122.0(5) . . ?
C71 O14 Cd4 132.6(5) . . ?
Cd5 O14 Cd4 105.2(2) . . ?
C78 O15 C77 115.7(6) . . ?
C78 O15 Nd3 116.8(4) . . ?
C77 O15 Nd3 126.1(5) . . ?
C83 O16 Cd6 123.9(5) . . ?
C83 O16 Nd3 122.9(5) . . ?
Cd6 O16 Nd3 113.28(19) . . ?
C89 O17 C88 116.1(6) . . ?
C89 O17 Cd7 116.6(4) . . ?
C88 O17 Cd7 122.8(5) . . ?
C96 O18 Cd7 120.5(5) . . ?
C96 O18 Nd3 132.0(5) . . ?
Cd7 O18 Nd3 105.2(2) . . ?
C102 O19 C101 116.6(6) . . ?
C102 O19 Cd10 112.4(4) . . ?
C101 O19 Cd10 122.2(5) . . ?
C107 O20 Cd9 127.4(5) . . ?
C107 O20 Cd10 117.5(4) . . ?
Cd9 O20 Cd10 103.31(19) . . ?
C115 O21 Nd1 126.2(5) . . ?
C115 O21 Cd11 84.7(4) . . ?
Nd1 O21 Cd11 95.31(16) . . ?
C115 O22 Cd10 133.6(5) . . ?
C115 O22 Cd11 100.2(4) . . ?
Cd10 O22 Cd11 125.5(2) . . ?
C117 O23 Cd11 130.3(5) . . ?
C117 O24 Nd1 142.8(5) . . ?
C121 O25 Cd1 123.1(5) . . ?
C121 O25 Cd2 133.0(5) . . ?
Cd1 O25 Cd2 104.0(2) . . ?
C121 O26 Nd1 147.8(5) . . ?
C119 O27 Cd3 128.3(5) . . ?
C119 O28 Cd1 104.1(5) . . ?
C119 O28 Nd1 143.6(5) . . ?
Cd1 O28 Nd1 103.25(19) . . ?
C123 O29 Cd3 133.0(6) . . ?
C123 O29 Cd2 89.5(5) . . ?
Cd3 O29 Cd2 135.2(2) . . ?
C123 O30 Cd2 96.5(5) . . ?
C125 O31 Cd3 104.8(5) . . ?
C125 O32 Nd2 168.2(6) . . ?
C127 O33 Nd2 139.9(5) . . ?
C127 O34 Cd3 131.4(5) . . ?
C131 O35 Cd4 106.0(4) . . ?
C131 O35 Nd2 143.0(5) . . ?
Cd4 O35 Nd2 101.4(2) . . ?
C131 O36 Cd6 130.2(5) . . ?
C129 O37 Nd2 146.6(5) . . ?
C129 O38 Cd4 123.8(5) . . ?
C129 O38 Cd5 132.4(5) . . ?
Cd4 O38 Cd5 103.2(2) . . ?
C133 O39 Cd5 94.6(5) . . ?
C133 O40 Cd5 89.8(5) . . ?
C133 O40 Cd6 134.7(6) . . ?
Cd5 O40 Cd6 134.3(2) . . ?
C135 O41 Cd6 112.0(5) . . ?
C135 O42 Nd3 156.5(5) . . ?
C139 O43 Cd6 130.8(5) . . ?
C139 O44 Nd3 145.2(5) . . ?
C137 O45 Nd3 147.6(5) . . ?
C137 O46 Cd7 122.1(5) . . ?
C137 O46 Cd8 132.6(5) . . ?
Cd7 O46 Cd8 101.5(2) . . ?
C141 O47 Cd7 110.4(4) . . ?
C141 O47 Nd3 141.2(5) . . ?
Cd7 O47 Nd3 104.47(18) . . ?
C141 O48 Cd9 124.8(5) . . ?
Cd10 O49 H49A 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.8(8) . . ?
C3 C2 C7 121.4(8) . . ?
O1 C2 C7 113.8(7) . . ?
C2 C3 C4 120.7(9) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4B 120.4 . . ?
C3 C4 H4B 120.4 . . ?
C4 C5 C6 121.7(8) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C7 118.7(7) . . ?
C5 C6 C8 116.5(7) . . ?
C7 C6 C8 124.8(7) . . ?
O2 C7 C2 117.4(7) . . ?
O2 C7 C6 124.3(7) . . ?
C2 C7 C6 118.2(7) . . ?
N1 C8 C6 129.2(7) . . ?
N1 C8 H8A 115.4 . . ?
C6 C8 H8A 115.4 . . ?
N1 C9 C10 110.0(6) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C11 114.1(6) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C11 C10 111.7(8) 2_756 . ?
C11 C11 H11B 109.3 2_756 . ?
C10 C11 H11B 109.3 . . ?
C11 C11 H11C 109.3 2_756 . ?
C10 C11 H11C 109.3 . . ?
H11B C11 H11C 107.9 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 O3 124.2(7) . . ?
C14 C13 C18 121.1(7) . . ?
O3 C13 C18 114.6(7) . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 118.4(8) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 121.7(7) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 118.9(7) . . ?
C18 C17 C19 125.0(7) . . ?
C16 C17 C19 115.9(7) . . ?
O4 C18 C17 123.0(7) . . ?
O4 C18 C13 117.4(6) . . ?
C17 C18 C13 119.5(7) . . ?
N2 C19 C17 127.3(7) . . ?
N2 C19 H19A 116.4 . . ?
C17 C19 H19A 116.4 . . ?
N2 C20 C113 112.3(6) . 2_756 ?
N2 C20 H20B 109.1 . . ?
C113 C20 H20B 109.1 2_756 . ?
N2 C20 H20C 109.1 . . ?
C113 C20 H20C 109.1 2_756 . ?
H20B C20 H20C 107.9 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 125.7(7) . . ?
O5 C22 C27 111.1(7) . . ?
C23 C22 C27 123.1(8) . . ?
C22 C23 C24 119.5(8) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C25 120.7(9) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C26 120.8(8) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 C28 125.4(7) . . ?
C25 C26 C28 114.3(7) . . ?
O6 C27 C26 125.8(7) . . ?
O6 C27 C22 118.7(7) . . ?
C26 C27 C22 115.4(7) . . ?
N3 C28 C26 127.2(7) . . ?
N3 C28 H28A 116.4 . . ?
C26 C28 H28A 116.4 . . ?
N3 C29 C30 110.1(6) . . ?
N3 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N3 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 112.0(6) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 109.3(7) . . ?
C30 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C31 112.7(7) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 113.3(7) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N4 C34 C33 110.7(7) . . ?
N4 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N4 C35 C36 129.4(8) . . ?
N4 C35 H35A 115.3 . . ?
C36 C35 H35A 115.3 . . ?
C41 C36 C37 118.2(8) . . ?
C41 C36 C35 125.7(8) . . ?
C37 C36 C35 116.1(8) . . ?
C38 C37 C36 122.0(8) . . ?
C38 C37 H37A 119.0 . . ?
C36 C37 H37A 119.0 . . ?
C37 C38 C39 119.4(9) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C38 C39 C40 120.7(9) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
O8 C40 C39 124.5(8) . . ?
O8 C40 C41 114.9(7) . . ?
C39 C40 C41 120.5(8) . . ?
O7 C41 C36 122.0(7) . . ?
O7 C41 C40 118.9(7) . . ?
C36 C41 C40 119.1(7) . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C43 H43A 109.5 . . ?
O9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 C45 125.3(8) . . ?
O9 C44 C49 114.8(8) . . ?
C45 C44 C49 119.9(8) . . ?
C46 C45 C44 120.3(9) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C45 C46 C47 120.6(10) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C46 C47 C48 119.6(9) . . ?
C46 C47 H47A 120.2 . . ?
C48 C47 H47A 120.2 . . ?
C49 C48 C47 121.2(8) . . ?
C49 C48 C50 123.0(8) . . ?
C47 C48 C50 115.7(8) . . ?
O10 C49 C48 126.1(7) . . ?
O10 C49 C44 115.8(8) . . ?
C48 C49 C44 118.1(8) . . ?
N5 C50 C48 127.9(8) . . ?
N5 C50 H50A 116.1 . . ?
C48 C50 H50A 116.1 . . ?
N5 C51 C52 111.6(6) . . ?
N5 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
N5 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 112.1(6) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C100 114.0(6) . 2_756 ?
C52 C53 H53B 108.8 . . ?
C100 C53 H53B 108.8 2_756 . ?
C52 C53 H53C 108.8 . . ?
C100 C53 H53C 108.8 2_756 . ?
H53B C53 H53C 107.7 . . ?
O11 C54 H54A 109.5 . . ?
O11 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O11 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O11 125.2(8) . . ?
C56 C55 C60 120.9(9) . . ?
O11 C55 C60 113.9(7) . . ?
C55 C56 C57 121.8(11) . . ?
C55 C56 H56A 119.1 . . ?
C57 C56 H56A 119.1 . . ?
C56 C57 C58 118.3(12) . . ?
C56 C57 H57A 120.9 . . ?
C58 C57 H57A 120.9 . . ?
C57 C58 C59 120.7(11) . . ?
C57 C58 H58A 119.7 . . ?
C59 C58 H58A 119.7 . . ?
C60 C59 C58 118.9(9) . . ?
C60 C59 C61 124.9(8) . . ?
C58 C59 C61 116.0(9) . . ?
O12 C60 C59 122.5(7) . . ?
O12 C60 C55 118.6(7) . . ?
C59 C60 C55 118.9(7) . . ?
N6 C61 C59 128.1(8) . . ?
N6 C61 H61A 116.0 . . ?
C59 C61 H61A 116.0 . . ?
N6 C62 C63 109.6(6) . . ?
N6 C62 H62A 109.8 . . ?
C63 C62 H62A 109.8 . . ?
N6 C62 H62B 109.8 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C64 C63 C62 111.5(7) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C87 111.2(7) . 2_756 ?
C63 C64 H64B 109.4 . . ?
C87 C64 H64B 109.4 2_756 . ?
C63 C64 H64C 109.4 . . ?
C87 C64 H64C 109.4 2_756 . ?
H64B C64 H64C 108.0 . . ?
O13 C65 H65A 109.5 . . ?
O13 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O13 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O13 C66 C67 123.0(9) . . ?
O13 C66 C71 114.6(8) . . ?
C67 C66 C71 122.2(9) . . ?
C66 C67 C68 120.4(10) . . ?
C66 C67 H67A 119.8 . . ?
C68 C67 H67A 119.8 . . ?
C69 C68 C67 117.5(9) . . ?
C69 C68 H68A 121.3 . . ?
C67 C68 H68A 121.3 . . ?
C68 C69 C70 123.3(9) . . ?
C68 C69 H69A 118.3 . . ?
C70 C69 H69A 118.3 . . ?
C71 C70 C69 119.7(8) . . ?
C71 C70 C72 124.2(8) . . ?
C69 C70 C72 116.1(8) . . ?
O14 C71 C66 119.4(7) . . ?
O14 C71 C70 123.7(7) . . ?
C66 C71 C70 116.8(8) . . ?
N7 C72 C70 130.7(9) . . ?
N7 C72 H72A 114.6 . . ?
C70 C72 H72A 114.6 . . ?
N7 C73 C74 112.8(8) . . ?
N7 C73 H73A 109.0 . . ?
C74 C73 H73A 109.0 . . ?
N7 C73 H73B 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 C75 99.1(10) . . ?
C73 C74 C76 129.7(11) . . ?
C75 C74 C76 40.0(8) . . ?
C73 C74 H74A 112.0 . . ?
C75 C74 H74A 112.0 . . ?
C76 C74 H74A 75.7 . . ?
C73 C74 H74B 112.0 . . ?
C75 C74 H74B 112.0 . . ?
C76 C74 H74B 111.1 . . ?
H74A C74 H74B 109.6 . . ?
C75 C75 C74 141(2) 2_756 . ?
C75 C75 H75B 101.7 2_756 . ?
C74 C75 H75B 101.7 . . ?
C75 C75 H75C 101.7 2_756 . ?
C74 C75 H75C 101.7 . . ?
H75B C75 H75C 104.7 . . ?
C76 C76 C74 120(2) 2_756 . ?
C76 C76 H76A 107.4 2_756 . ?
C74 C76 H76A 107.4 . . ?
C76 C76 H76B 107.4 2_756 . ?
C74 C76 H76B 107.4 . . ?
H76A C76 H76B 107.0 . . ?
O15 C77 H77A 109.5 . . ?
O15 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O15 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 O15 124.9(7) . . ?
C79 C78 C83 122.7(8) . . ?
O15 C78 C83 112.3(6) . . ?
C78 C79 C80 119.1(8) . . ?
C78 C79 H79A 120.4 . . ?
C80 C79 H79A 120.4 . . ?
C81 C80 C79 119.6(8) . . ?
C81 C80 H80A 120.2 . . ?
C79 C80 H80A 120.2 . . ?
C80 C81 C82 122.0(9) . . ?
C80 C81 H81A 119.0 . . ?
C82 C81 H81A 119.0 . . ?
C83 C82 C81 117.8(8) . . ?
C83 C82 C84 126.8(7) . . ?
C81 C82 C84 115.4(8) . . ?
O16 C83 C82 123.5(7) . . ?
O16 C83 C78 117.9(7) . . ?
C82 C83 C78 118.6(7) . . ?
N8 C84 C82 128.6(7) . . ?
N8 C84 H84A 115.7 . . ?
C82 C84 H84A 115.7 . . ?
N8 C85 C86 111.8(6) . . ?
N8 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
N8 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 C87 112.1(6) . . ?
C85 C86 H86A 109.2 . . ?
C87 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C86 C87 C64 113.6(7) . 2_756 ?
C86 C87 H87B 108.8 . . ?
C64 C87 H87B 108.8 2_756 . ?
C86 C87 H87C 108.8 . . ?
C64 C87 H87C 108.8 2_756 . ?
H87B C87 H87C 107.7 . . ?
O17 C88 H88A 109.5 . . ?
O17 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O17 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O17 C89 C92 123.2(7) . . ?
O17 C89 C96 115.9(7) . . ?
C92 C89 C96 120.9(8) . . ?
C93 C92 C89 121.2(8) . . ?
C93 C92 H92B 119.4 . . ?
C89 C92 H92B 119.4 . . ?
C92 C93 C94 117.6(9) . . ?
C92 C93 H93A 121.2 . . ?
C94 C93 H93A 121.2 . . ?
C95 C94 C93 121.0(9) . . ?
C95 C94 H94A 119.5 . . ?
C93 C94 H94A 119.5 . . ?
C96 C95 C94 120.9(8) . . ?
C96 C95 C97 123.9(8) . . ?
C94 C95 C97 114.7(8) . . ?
O18 C96 C95 122.7(7) . . ?
O18 C96 C89 118.9(7) . . ?
C95 C96 C89 118.4(7) . . ?
N9 C97 C95 128.2(8) . . ?
N9 C97 H97A 115.9 . . ?
C95 C97 H97A 115.9 . . ?
C99 C98 N9 109.7(7) . . ?
C99 C98 H98A 109.7 . . ?
N9 C98 H98A 109.7 . . ?
C99 C98 H98B 109.7 . . ?
N9 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
C98 C99 C100 112.7(7) . . ?
C98 C99 H99A 109.1 . . ?
C100 C99 H99A 109.1 . . ?
C98 C99 H99B 109.1 . . ?
C100 C99 H99B 109.1 . . ?
H99A C99 H99B 107.8 . . ?
C53 C100 C99 112.2(6) 2_756 . ?
C53 C100 H10D 109.2 2_756 . ?
C99 C100 H10D 109.2 . . ?
C53 C100 H10E 109.2 2_756 . ?
C99 C100 H10E 109.2 . . ?
H10D C100 H10E 107.9 . . ?
O19 C101 H10F 109.5 . . ?
O19 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
O19 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C103 C102 O19 124.6(7) . . ?
C103 C102 C107 122.0(8) . . ?
O19 C102 C107 113.3(7) . . ?
C102 C103 C104 118.8(8) . . ?
C102 C103 H10I 120.6 . . ?
C104 C103 H10I 120.6 . . ?
C105 C104 C103 120.1(8) . . ?
C105 C104 H10J 120.0 . . ?
C103 C104 H10J 120.0 . . ?
C104 C105 C106 122.1(8) . . ?
C104 C105 H10K 118.9 . . ?
C106 C105 H10K 118.9 . . ?
C107 C106 C105 118.2(7) . . ?
C107 C106 C108 126.3(7) . . ?
C105 C106 C108 115.5(7) . . ?
O20 C107 C106 125.0(7) . . ?
O20 C107 C102 116.4(7) . . ?
C106 C107 C102 118.7(7) . . ?
N10 C108 C106 129.3(7) . . ?
N10 C108 H10L 115.3 . . ?
C106 C108 H10L 115.3 . . ?
N10 C109 C110 110.2(6) . . ?
N10 C109 H10M 109.6 . . ?
C110 C109 H10M 109.6 . . ?
N10 C109 H10N 109.6 . . ?
C110 C109 H10N 109.6 . . ?
H10M C109 H10N 108.1 . . ?
C109 C110 C111 111.1(6) . . ?
C109 C110 H11D 109.4 . . ?
C111 C110 H11D 109.4 . . ?
C109 C110 H11E 109.4 . . ?
C111 C110 H11E 109.4 . . ?
H11D C110 H11E 108.0 . . ?
C112 C111 C110 113.0(7) . . ?
C112 C111 H11F 109.0 . . ?
C110 C111 H11F 109.0 . . ?
C112 C111 H11G 109.0 . . ?
C110 C111 H11G 109.0 . . ?
H11F C111 H11G 107.8 . . ?
C111 C112 C113 112.2(6) . . ?
C111 C112 H11H 109.2 . . ?
C113 C112 H11H 109.2 . . ?
C111 C112 H11I 109.2 . . ?
C113 C112 H11I 109.2 . . ?
H11H C112 H11I 107.9 . . ?
C20 C113 C112 111.5(6) 2_756 . ?
C20 C113 H11K 109.3 2_756 . ?
C112 C113 H11K 109.3 . . ?
C20 C113 H11L 109.3 2_756 . ?
C112 C113 H11L 109.3 . . ?
H11K C113 H11L 108.0 . . ?
C115 C114 H11M 109.5 . . ?
C115 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C115 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
O22 C115 O21 120.9(7) . . ?
O22 C115 C114 117.7(7) . . ?
O21 C115 C114 121.3(7) . . ?
C117 C116 H11P 109.5 . . ?
C117 C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C117 C116 H11R 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
O24 C117 O23 124.5(7) . . ?
O24 C117 C116 118.4(7) . . ?
O23 C117 C116 117.1(7) . . ?
C119 C118 H11S 109.5 . . ?
C119 C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C119 C118 H11U 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
O27 C119 O28 120.1(7) . . ?
O27 C119 C118 123.6(7) . . ?
O28 C119 C118 116.3(7) . . ?
C121 C120 H12D 109.5 . . ?
C121 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C121 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O26 C121 O25 125.1(8) . . ?
O26 C121 C120 119.3(8) . . ?
O25 C121 C120 115.6(8) . . ?
C123 C122 H12G 109.5 . . ?
C123 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C123 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
O29 C123 O30 119.6(8) . . ?
O29 C123 C122 125.1(8) . . ?
O30 C123 C122 115.2(7) . . ?
O29 C123 Cd2 63.9(4) . . ?
O30 C123 Cd2 55.7(4) . . ?
C122 C123 Cd2 170.8(6) . . ?
C125 C124 H12J 109.5 . . ?
C125 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C125 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
O31 C125 O32 122.8(8) . . ?
O31 C125 C124 118.6(8) . . ?
O32 C125 C124 118.6(8) . . ?
C127 C126 H12M 109.5 . . ?
C127 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C127 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
O33 C127 O34 126.3(7) . . ?
O33 C127 C126 117.4(7) . . ?
O34 C127 C126 116.3(7) . . ?
C129 C128 H12P 109.5 . . ?
C129 C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
C129 C128 H12R 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
O37 C129 O38 122.6(7) . . ?
O37 C129 C128 119.1(8) . . ?
O38 C129 C128 118.2(8) . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C131 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O36 C131 O35 120.1(7) . . ?
O36 C131 C130 121.5(7) . . ?
O35 C131 C130 118.4(7) . . ?
C133 C132 H13D 109.5 . . ?
C133 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C133 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
O40 C133 O39 120.2(8) . . ?
O40 C133 C132 122.4(8) . . ?
O39 C133 C132 117.2(8) . . ?
O40 C133 Cd5 63.1(5) . . ?
O39 C133 Cd5 57.1(4) . . ?
C132 C133 Cd5 173.0(7) . . ?
C135 C134 H13G 109.5 . . ?
C135 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C135 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
O42 C135 O41 123.1(7) . . ?
O42 C135 C134 118.8(7) . . ?
O41 C135 C134 118.1(8) . . ?
C137 C136 H13J 109.5 . . ?
C137 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C137 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
O45 C137 O46 123.7(7) . . ?
O45 C137 C136 118.7(7) . . ?
O46 C137 C136 117.5(7) . . ?
C139 C138 H13M 109.5 . . ?
C139 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C139 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
O44 C139 O43 125.7(7) . . ?
O44 C139 C138 117.1(7) . . ?
O43 C139 C138 117.2(6) . . ?
C141 C140 H14B 109.5 . . ?
C141 C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C141 C140 H14D 109.5 . . ?
H14B C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
O48 C141 O47 120.6(7) . . ?
O48 C141 C140 121.9(7) . . ?
O47 C141 C140 117.5(6) . . ?
C143 O50 C143 112.8(11) 2_756 . ?
C143 C142 H14E 109.5 . . ?
C143 C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C143 C142 H14G 109.5 . . ?
H14E C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
O50 C143 C142 111.5(9) . . ?
O50 C143 H14H 109.3 . . ?
C142 C143 H14H 109.3 . . ?
O50 C143 H14I 109.3 . . ?
C142 C143 H14I 109.3 . . ?
H14H C143 H14I 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         3.983
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.148
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-3
_database_code_depnum_ccdc_archive 'CCDC 1417787'
_audit_update_record             
;
2015-08-09 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C254 H320 Cd18 Cl6 N18 O94 Yb6'
_chemical_formula_sum            'C254 H320 Cd18 Cl6 N18 O94 Yb6'
_chemical_formula_weight         8403.42

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'
Cd Cd -0.8075 1.2024 '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   C2/c
_symmetry_space_group_name_Hall  -C2yc

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                   41.918(8)
_cell_length_b                   23.335(5)
_cell_length_c                   41.805(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.62(3)
_cell_angle_gamma                90.00
_cell_volume                     37467(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    36382
_cell_measurement_theta_min      1.1610
_cell_measurement_theta_max      28.3368

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16432
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.526709
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            32716
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             32716
_reflns_number_gt                25397
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Some uncoordinated solvent molecules such as MeOH, EtOEt and H2O molecules 
 were found to be badly disordered. Attempts to model the disorder were 
 unsatisfactory. The contributions to the scattering factors due to these 
 solvent molecules were removed by use of the utility SQUEEZE (Sluis and 
 Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated 
 in WinGX (Farrugia, 1999).

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+57.8951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32716
_refine_ls_number_parameters     1793
_refine_ls_number_restraints     1194
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.134017(6) -0.509870(10) 0.235700(7) 0.01699(6) Uani 1 1 d U . .
Yb2 Yb 0.115919(6) -0.369245(10) 0.433930(7) 0.01943(7) Uani 1 1 d U . .
Yb3 Yb 0.124044(6) -0.106823(11) 0.261761(7) 0.02143(7) Uani 1 1 d U . .
Cd1 Cd 0.118455(12) -0.535792(18) 0.316367(12) 0.02573(11) Uani 1 1 d U . .
Cd2 Cd 0.197985(15) -0.58298(2) 0.421748(16) 0.04445(15) Uani 1 1 d U . .
Cd3 Cd 0.122271(11) -0.524994(18) 0.429117(12) 0.02414(11) Uani 1 1 d U . .
Cd4 Cd 0.114826(11) -0.222354(17) 0.399740(12) 0.02266(10) Uani 1 1 d U . .
Cd5 Cd 0.199944(13) -0.08493(2) 0.420125(14) 0.03754(13) Uani 1 1 d U . .
Cd6 Cd 0.126065(11) -0.048093(18) 0.342748(12) 0.02383(10) Uani 1 1 d U . .
Cd7 Cd 0.128372(11) -0.233894(17) 0.211504(11) 0.02018(10) Uani 1 1 d U . .
Cd8 Cd 0.215017(11) -0.322432(17) 0.196031(12) 0.02166(10) Uani 1 1 d U . .
Cd9 Cd 0.144326(11) -0.419724(17) 0.170219(11) 0.02035(10) Uani 1 1 d U . .
Cl1 Cl 0.26670(4) -0.37088(6) 0.19535(4) 0.0297(4) Uani 1 1 d U . .
Cl2 Cl 0.24789(5) -0.01705(8) 0.42908(6) 0.0620(6) Uani 1 1 d U . .
Cl3 Cl 0.12992(5) -0.31706(7) 0.37907(5) 0.0416(4) Uani 1 1 d U . .
N1 N 0.10931(12) -0.6303(2) 0.32317(13) 0.0225(11) Uani 1 1 d U . .
N2 N 0.08429(13) -0.5876(2) 0.43609(14) 0.0288(12) Uani 1 1 d U . .
N3 N 0.08349(12) -0.3455(2) 0.47078(13) 0.0232(11) Uani 1 1 d U . .
N4 N 0.10380(12) -0.1592(2) 0.43649(13) 0.0249(12) Uani 1 1 d U . .
N5 N 0.08569(14) 0.0135(2) 0.34624(15) 0.0360(14) Uani 1 1 d U . .
N6 N 0.09599(13) -0.0384(2) 0.21330(13) 0.0257(12) Uani 1 1 d U . .
N7 N 0.11992(11) -0.20377(19) 0.15620(12) 0.0204(11) Uani 1 1 d U . .
N8 N 0.10436(12) -0.41927(19) 0.11500(13) 0.0206(11) Uani 1 1 d U . .
N9 N 0.10701(12) -0.60274(19) 0.20656(13) 0.0222(11) Uani 1 1 d U . .
O1 O 0.18292(10) -0.58133(15) 0.24898(11) 0.0218(9) Uani 1 1 d U . .
O2 O 0.14049(9) -0.57256(15) 0.27883(10) 0.0177(8) Uani 1 1 d U . .
O3 O 0.18450(12) -0.68379(19) 0.40734(12) 0.0396(12) Uani 1 1 d U . .
O4 O 0.14715(11) -0.60806(17) 0.42232(11) 0.0320(10) Uani 1 1 d U . .
O5 O 0.15091(11) -0.54052(16) 0.49356(11) 0.0282(10) Uani 1 1 d U . .
O6 O 0.11493(10) -0.44977(15) 0.46270(10) 0.0231(9) Uani 1 1 d U . .
O7 O 0.16339(10) -0.35292(16) 0.49408(11) 0.0274(10) Uani 1 1 d U . .
O8 O 0.12848(9) -0.27757(15) 0.44936(10) 0.0222(9) Uani 1 1 d U . .
O9 O 0.18285(14) -0.0587(2) 0.46644(12) 0.0493(13) Uani 1 1 d U . .
O10 O 0.14944(11) -0.03665(17) 0.40029(11) 0.0324(10) Uani 1 1 d U . .
O11 O 0.15532(11) 0.04409(16) 0.34036(11) 0.0291(10) Uani 1 1 d U . .
O12 O 0.12241(10) -0.02344(16) 0.28750(11) 0.0259(10) Uani 1 1 d U . .
O13 O 0.17265(10) -0.04742(16) 0.25430(11) 0.0280(10) Uani 1 1 d U . .
O14 O 0.14111(10) -0.13677(15) 0.22034(11) 0.0222(9) Uani 1 1 d U . .
O15 O 0.20334(10) -0.26113(16) 0.14573(11) 0.0264(10) Uani 1 1 d U . .
O16 O 0.16835(10) -0.35091(16) 0.14992(10) 0.0224(9) Uani 1 1 d U . .
O17 O 0.18051(10) -0.48796(16) 0.15243(11) 0.0262(10) Uani 1 1 d U . .
O18 O 0.13962(10) -0.51480(15) 0.18412(11) 0.0221(9) Uani 1 1 d U . .
O19 O 0.07847(10) -0.50445(15) 0.22639(10) 0.0209(9) Uani 1 1 d U . .
O20 O 0.06508(10) -0.51689(17) 0.27278(11) 0.0273(10) Uani 1 1 d U . .
O21 O 0.18083(12) -0.5630(2) 0.36126(12) 0.0416(12) Uani 1 1 d U . .
O22 O 0.23499(12) -0.5763(2) 0.39471(14) 0.0535(14) Uani 1 1 d U . .
O23 O 0.13822(11) -0.45654(16) 0.28276(11) 0.0286(10) Uani 1 1 d U . .
O24 O 0.14740(13) -0.4548(2) 0.33786(13) 0.0482(13) Uani 1 1 d U . .
O25 O 0.09719(11) -0.51468(17) 0.35940(11) 0.0313(10) Uani 1 1 d U . .
O26 O 0.09729(10) -0.44594(16) 0.39502(10) 0.0246(9) Uani 1 1 d U . .
O27 O 0.17450(10) -0.49850(17) 0.42978(12) 0.0303(10) Uani 1 1 d U . .
O28 O 0.16713(11) -0.40644(17) 0.43645(11) 0.0303(10) Uani 1 1 d U . .
O29 O 0.06381(10) -0.34009(16) 0.39693(10) 0.0229(9) Uani 1 1 d U . .
O30 O 0.05709(10) -0.25246(16) 0.37296(11) 0.0250(9) Uani 1 1 d U . .
O31 O 0.17109(11) -0.18216(17) 0.41973(13) 0.0365(12) Uani 1 1 d U . .
O32 O 0.22723(11) -0.16451(19) 0.44505(15) 0.0530(15) Uani 1 1 d U . .
O33 O 0.10408(10) -0.15418(16) 0.35567(11) 0.0255(10) Uani 1 1 d U . .
O34 O 0.10294(10) -0.12284(16) 0.30589(11) 0.0270(10) Uani 1 1 d U . .
O35 O 0.17897(11) -0.09114(18) 0.36104(12) 0.0338(11) Uani 1 1 d U . .
O36 O 0.17657(11) -0.11649(18) 0.30859(12) 0.0348(11) Uani 1 1 d U . .
O37 O 0.07184(10) -0.14311(16) 0.23051(11) 0.0245(9) Uani 1 1 d U . .
O38 O 0.06978(10) -0.22252(16) 0.20019(11) 0.0245(9) Uani 1 1 d U . .
O39 O 0.13206(12) -0.2036(2) 0.26924(13) 0.0406(12) Uani 1 1 d U . .
O40 O 0.16128(13) -0.2784(2) 0.26812(14) 0.0505(13) Uani 1 1 d U . .
O41 O 0.18759(10) -0.24605(17) 0.21545(11) 0.0284(10) Uani 1 1 d U . .
O42 O 0.24334(10) -0.26348(17) 0.24228(11) 0.0279(10) Uani 1 1 d U . .
O43 O 0.11790(10) -0.33011(16) 0.19486(11) 0.0264(10) Uani 1 1 d U . .
O44 O 0.11707(9) -0.42102(15) 0.20760(10) 0.0191(9) Uani 1 1 d U . .
O45 O 0.19326(10) -0.39683(16) 0.21704(11) 0.0230(9) Uani 1 1 d U . .
O46 O 0.18693(10) -0.46275(16) 0.25250(11) 0.0251(9) Uani 1 1 d U . .
O47 O 0.23213(16) -0.6203(3) 0.47576(17) 0.088(2) Uani 1 1 d U . .
H47A H 0.2436 -0.6472 0.4734 0.132 Uiso 1 1 calc R . .
C1 C 0.2093(2) -0.7229(3) 0.4043(2) 0.055(2) Uani 1 1 d U . .
H1A H 0.1973 -0.7525 0.3879 0.082 Uiso 1 1 calc R . .
H1B H 0.2226 -0.7398 0.4266 0.082 Uiso 1 1 calc R . .
H1C H 0.2246 -0.7028 0.3962 0.082 Uiso 1 1 calc R . .
C2 C 0.15897(18) -0.7045(3) 0.41598(19) 0.0412(18) Uani 1 1 d U . .
C3 C 0.1518(2) -0.7626(3) 0.4168(2) 0.053(2) Uani 1 1 d U . .
H3A H 0.1649 -0.7899 0.4113 0.063 Uiso 1 1 calc R . .
C4 C 0.1248(2) -0.7792(4) 0.4261(3) 0.075(3) Uani 1 1 d U . .
H4A H 0.1204 -0.8180 0.4274 0.090 Uiso 1 1 calc R . .
C5 C 0.1047(2) -0.7396(3) 0.4331(3) 0.066(3) Uani 1 1 d U . .
H5A H 0.0866 -0.7515 0.4390 0.079 Uiso 1 1 calc R . .
C6 C 0.11117(18) -0.6806(3) 0.4315(2) 0.0382(17) Uani 1 1 d U . .
C7 C 0.13846(17) -0.6618(3) 0.42351(18) 0.0353(17) Uani 1 1 d U . .
C8 C 0.08624(18) -0.6428(3) 0.4373(2) 0.0406(18) Uani 1 1 d U . .
H8A H 0.0693 -0.6612 0.4427 0.049 Uiso 1 1 calc R . .
C9 C 0.05566(16) -0.5607(3) 0.44160(17) 0.0300(15) Uani 1 1 d U . .
H9A H 0.0645 -0.5304 0.4588 0.036 Uiso 1 1 calc R . .
H9B H 0.0441 -0.5888 0.4504 0.036 Uiso 1 1 calc R . .
C10 C 0.02988(16) -0.5360(3) 0.40725(17) 0.0287(15) Uani 1 1 d U . .
H10A H 0.0428 -0.5143 0.3965 0.034 Uiso 1 1 calc R . .
H10B H 0.0185 -0.5674 0.3917 0.034 Uiso 1 1 calc R . .
C11 C 0.00204(15) -0.4973(3) 0.41030(17) 0.0282(15) Uani 1 1 d U . .
H11A H -0.0102 -0.5180 0.4221 0.034 Uiso 1 1 calc R . .
H11B H 0.0132 -0.4643 0.4245 0.034 Uiso 1 1 calc R . .
C12 C -0.02370(16) -0.4770(3) 0.37561(17) 0.0314(15) Uani 1 1 d U . .
H12A H -0.0360 -0.5101 0.3623 0.038 Uiso 1 1 calc R . .
H12B H -0.0111 -0.4596 0.3631 0.038 Uiso 1 1 calc R . .
C13 C -0.05009(16) -0.4346(3) 0.37711(18) 0.0331(16) Uani 1 1 d U . .
H13A H -0.0636 -0.4206 0.3537 0.050 Uiso 1 1 calc R . .
H13B H -0.0379 -0.4022 0.3912 0.050 Uiso 1 1 calc R . .
C14 C 0.17214(18) -0.5888(3) 0.50993(18) 0.0411(18) Uani 1 1 d U . .
H14A H 0.1889 -0.5779 0.5326 0.062 Uiso 1 1 calc R . .
H14B H 0.1840 -0.6019 0.4958 0.062 Uiso 1 1 calc R . .
H14C H 0.1578 -0.6190 0.5124 0.062 Uiso 1 1 calc R . .
C15 C 0.13719(15) -0.5083(2) 0.51289(16) 0.0230(13) Uani 1 1 d U . .
C16 C 0.14131(16) -0.5224(3) 0.54623(17) 0.0293(15) Uani 1 1 d U . .
H16A H 0.1531 -0.5556 0.5568 0.035 Uiso 1 1 calc R . .
C17 C 0.12767(17) -0.4865(3) 0.56393(17) 0.0333(16) Uani 1 1 d U . .
H17A H 0.1306 -0.4953 0.5866 0.040 Uiso 1 1 calc R . .
C18 C 0.10975(17) -0.4375(3) 0.54795(17) 0.0306(15) Uani 1 1 d U . .
H18A H 0.1006 -0.4137 0.5600 0.037 Uiso 1 1 calc R . .
C19 C 0.10523(14) -0.4231(2) 0.51377(15) 0.0213(13) Uani 1 1 d U . .
C20 C 0.11902(14) -0.4596(2) 0.49573(15) 0.0220(13) Uani 1 1 d U . .
C21 C 0.08641(15) -0.3708(2) 0.49908(16) 0.0254(14) Uani 1 1 d U . .
H21A H 0.0751 -0.3535 0.5117 0.030 Uiso 1 1 calc R . .
C22 C 0.06188(14) -0.2931(2) 0.46267(16) 0.0246(14) Uani 1 1 d U . .
H22A H 0.0678 -0.2691 0.4469 0.029 Uiso 1 1 calc R . .
H22B H 0.0667 -0.2716 0.4840 0.029 Uiso 1 1 calc R . .
C23 C 0.02302(14) -0.3085(2) 0.44576(17) 0.0254(14) Uani 1 1 d U . .
H23A H 0.0194 -0.3379 0.4283 0.030 Uiso 1 1 calc R . .
H23B H 0.0159 -0.3239 0.4634 0.030 Uiso 1 1 calc R . .
C24 C 0.00044(15) -0.2566(2) 0.42867(16) 0.0261(14) Uani 1 1 d U . .
H24A H 0.0074 -0.2414 0.4108 0.031 Uiso 1 1 calc R . .
H24B H 0.0043 -0.2269 0.4461 0.031 Uiso 1 1 calc R . .
C25 C -0.03861(15) -0.2713(3) 0.41206(16) 0.0269(14) Uani 1 1 d U . .
H25A H -0.0416 -0.3076 0.3998 0.032 Uiso 1 1 calc R . .
H25B H -0.0469 -0.2762 0.4305 0.032 Uiso 1 1 calc R . .
C26 C -0.06067(14) -0.2258(2) 0.38662(16) 0.0238(14) Uani 1 1 d U . .
H26B H -0.0568 -0.1889 0.3983 0.036 Uiso 1 1 calc R . .
H26C H -0.0538 -0.2228 0.3671 0.036 Uiso 1 1 calc R . .
C27 C 0.18963(16) -0.3929(3) 0.51648(18) 0.0366(17) Uani 1 1 d U . .
H27A H 0.2086 -0.3718 0.5333 0.055 Uiso 1 1 calc R . .
H27B H 0.1981 -0.4159 0.5025 0.055 Uiso 1 1 calc R . .
H27C H 0.1794 -0.4172 0.5284 0.055 Uiso 1 1 calc R . .
C28 C 0.16377(17) -0.2984(3) 0.50769(18) 0.0336(16) Uani 1 1 d U . .
C29 C 0.18146(18) -0.2837(3) 0.54210(18) 0.0424(18) Uani 1 1 d U . .
H29A H 0.1952 -0.3104 0.5583 0.051 Uiso 1 1 calc R . .
C30 C 0.1783(2) -0.2280(3) 0.5520(2) 0.055(2) Uani 1 1 d U . .
H30A H 0.1902 -0.2170 0.5752 0.066 Uiso 1 1 calc R . .
C31 C 0.15790(19) -0.1891(3) 0.52814(18) 0.0447(19) Uani 1 1 d U . .
H31A H 0.1557 -0.1523 0.5356 0.054 Uiso 1 1 calc R . .
C32 C 0.14031(16) -0.2032(3) 0.49292(18) 0.0328(16) Uani 1 1 d U . .
C33 C 0.14358(15) -0.2594(2) 0.48214(17) 0.0262(14) Uani 1 1 d U . .
C34 C 0.11859(16) -0.1589(2) 0.46946(17) 0.0283(15) Uani 1 1 d U . .
H34A H 0.1152 -0.1260 0.4803 0.034 Uiso 1 1 calc R . .
C35 C 0.08172(15) -0.1097(2) 0.41960(17) 0.0269(14) Uani 1 1 d U . .
H35B H 0.0877 -0.0959 0.4008 0.040 Uiso 1 1 calc R . .
H35C H 0.0861 -0.0790 0.4365 0.040 Uiso 1 1 calc R . .
C36 C 0.2043(2) -0.0697(4) 0.5026(2) 0.068(3) Uani 1 1 d U . .
H36A H 0.1908 -0.0638 0.5163 0.101 Uiso 1 1 calc R . .
H36B H 0.2238 -0.0440 0.5104 0.101 Uiso 1 1 calc R . .
H36C H 0.2124 -0.1086 0.5053 0.101 Uiso 1 1 calc R . .
C37 C 0.1552(2) -0.0214(3) 0.45769(18) 0.0408(18) Uani 1 1 d U . .
C38 C 0.1440(2) 0.0023(3) 0.4812(2) 0.056(2) Uani 1 1 d U . .
H38A H 0.1553 -0.0063 0.5049 0.068 Uiso 1 1 calc R . .
C39 C 0.1158(3) 0.0392(4) 0.4697(2) 0.066(3) Uani 1 1 d U . .
H39A H 0.1090 0.0569 0.4859 0.079 Uiso 1 1 calc R . .
C40 C 0.0977(2) 0.0503(3) 0.4347(2) 0.051(2) Uani 1 1 d U . .
H40A H 0.0784 0.0744 0.4274 0.061 Uiso 1 1 calc R . .
C41 C 0.10820(19) 0.0253(3) 0.41023(19) 0.0372(17) Uani 1 1 d U . .
C42 C 0.13724(17) -0.0114(3) 0.42107(17) 0.0296(15) Uani 1 1 d U . .
C43 C 0.08544(18) 0.0366(3) 0.37407(19) 0.0355(16) Uani 1 1 d U . .
H43A H 0.0684 0.0642 0.3706 0.043 Uiso 1 1 calc R . .
C44 C 0.0581(2) 0.0279(4) 0.3120(2) 0.058(2) Uani 1 1 d U . .
H44A H 0.0441 0.0591 0.3149 0.070 Uiso 1 1 calc R . .
H44B H 0.0686 0.0408 0.2964 0.070 Uiso 1 1 calc R . .
C45 C 0.0356(2) -0.0213(5) 0.2966(2) 0.076(3) Uani 1 1 d U . .
H45B H 0.0184 -0.0202 0.3067 0.115 Uiso 1 1 calc R A 1
H45C H 0.0502 -0.0542 0.3071 0.115 Uiso 1 1 calc R A 1
C46 C 0.0140(3) -0.0403(7) 0.2573(4) 0.060(5) Uani 0.566(16) 1 d PU . 1
H46A H 0.0231 -0.0174 0.2435 0.090 Uiso 0.566(16) 1 calc PR . 1
H46B H 0.0212 -0.0794 0.2559 0.090 Uiso 0.566(16) 1 calc PR . 1
C46' C 0.0121(3) 0.0076(6) 0.2585(4) 0.022(4) Uani 0.434(16) 1 d PU . 2
H46C H 0.0169 0.0482 0.2629 0.034 Uiso 0.434(16) 1 calc PR . 2
H46D H 0.0246 -0.0036 0.2444 0.034 Uiso 0.434(16) 1 calc PR . 2
C47 C 0.14169(15) 0.0692(2) 0.30750(16) 0.0262(14) Uani 1 1 d U . .
C48 C 0.14473(17) 0.1267(3) 0.30158(18) 0.0325(16) Uani 1 1 d U . .
H48A H 0.1557 0.1513 0.3203 0.039 Uiso 1 1 calc R . .
C49 C 0.13129(19) 0.1478(3) 0.2674(2) 0.0440(19) Uani 1 1 d U . .
H49A H 0.1328 0.1867 0.2634 0.053 Uiso 1 1 calc R . .
C50 C 0.11589(17) 0.1112(3) 0.23969(19) 0.0369(17) Uani 1 1 d U . .
H50A H 0.1072 0.1254 0.2170 0.044 Uiso 1 1 calc R . .
C51 C 0.11313(15) 0.0522(3) 0.24536(17) 0.0276(15) Uani 1 1 d U . .
C52 C 0.12552(15) 0.0307(2) 0.28007(16) 0.0227(14) Uani 1 1 d U . .
C53 C 0.09733(16) 0.0167(3) 0.21501(17) 0.0297(15) Uani 1 1 d U . .
H53A H 0.0867 0.0359 0.1939 0.036 Uiso 1 1 calc R . .
C54 C 0.07675(15) -0.0620(3) 0.17772(16) 0.0290(15) Uani 1 1 d U . .
H54A H 0.0820 -0.1025 0.1777 0.035 Uiso 1 1 calc R . .
H54B H 0.0844 -0.0428 0.1614 0.035 Uiso 1 1 calc R . .
C55 C 0.03792(15) -0.0544(3) 0.16596(17) 0.0307(15) Uani 1 1 d U . .
H55A H 0.0321 -0.0142 0.1609 0.037 Uiso 1 1 calc R . .
H55B H 0.0312 -0.0657 0.1847 0.037 Uiso 1 1 calc R . .
C56 C 0.01735(15) -0.0900(3) 0.13340(16) 0.0280(15) Uani 1 1 d U . .
H56A H 0.0250 -0.0802 0.1151 0.034 Uiso 1 1 calc R . .
H56B H 0.0223 -0.1303 0.1388 0.034 Uiso 1 1 calc R . .
C57 C -0.02165(16) -0.0803(3) 0.12015(17) 0.0307(15) Uani 1 1 d U . .
H57A H -0.0281 -0.0791 0.1400 0.037 Uiso 1 1 calc R . .
H57B H -0.0271 -0.0432 0.1087 0.037 Uiso 1 1 calc R . .
C58 C -0.04343(15) -0.1254(2) 0.09490(16) 0.0255(14) Uani 1 1 d U . .
H58B H -0.0400 -0.1620 0.1068 0.038 Uiso 1 1 calc R . .
H58C H -0.0359 -0.1292 0.0759 0.038 Uiso 1 1 calc R . .
C59 C 0.19659(17) -0.0073(3) 0.27735(19) 0.0398(18) Uani 1 1 d U . .
H59A H 0.2194 -0.0138 0.2778 0.060 Uiso 1 1 calc R . .
H59B H 0.1973 -0.0120 0.3004 0.060 Uiso 1 1 calc R . .
H59C H 0.1892 0.0310 0.2693 0.060 Uiso 1 1 calc R . .
C60 C 0.17457(15) -0.0554(3) 0.22253(17) 0.0258(14) Uani 1 1 d U . .
C61 C 0.19222(17) -0.0198(3) 0.20910(19) 0.0353(17) Uani 1 1 d U . .
H61A H 0.2044 0.0117 0.2217 0.042 Uiso 1 1 calc R . .
C62 C 0.19145(18) -0.0322(3) 0.1759(2) 0.0393(18) Uani 1 1 d U . .
H62A H 0.2030 -0.0083 0.1663 0.047 Uiso 1 1 calc R . .
C63 C 0.17377(17) -0.0793(3) 0.15751(19) 0.0344(16) Uani 1 1 d U . .
H63A H 0.1735 -0.0869 0.1356 0.041 Uiso 1 1 calc R . .
C64 C 0.15598(15) -0.1161(2) 0.17152(16) 0.0240(14) Uani 1 1 d U . .
C65 C 0.15703(14) -0.1048(2) 0.20518(16) 0.0213(13) Uani 1 1 d U . .
C66 C 0.13636(15) -0.1633(2) 0.14886(17) 0.0260(14) Uani 1 1 d U . .
H66A H 0.1359 -0.1637 0.1264 0.031 Uiso 1 1 calc R . .
C67 C 0.09902(14) -0.2416(2) 0.12667(16) 0.0231(13) Uani 1 1 d U . .
H67B H 0.1022 -0.2812 0.1343 0.035 Uiso 1 1 calc R . .
H67C H 0.1069 -0.2376 0.1079 0.035 Uiso 1 1 calc R . .
C68 C 0.22296(17) -0.2115(3) 0.14499(19) 0.0375(17) Uani 1 1 d U . .
H68A H 0.2075 -0.1824 0.1309 0.056 Uiso 1 1 calc R . .
H68B H 0.2394 -0.2213 0.1352 0.056 Uiso 1 1 calc R . .
H68C H 0.2351 -0.1973 0.1683 0.056 Uiso 1 1 calc R . .
C69 C 0.17620(15) -0.2779(3) 0.11514(16) 0.0259(14) Uani 1 1 d U . .
C70 C 0.16680(16) -0.2503(3) 0.08386(17) 0.0281(15) Uani 1 1 d U . .
H70A H 0.1795 -0.2185 0.0823 0.034 Uiso 1 1 calc R . .
C71 C 0.13879(17) -0.2685(3) 0.05441(18) 0.0345(16) Uani 1 1 d U . .
H71A H 0.1327 -0.2495 0.0332 0.041 Uiso 1 1 calc R . .
C72 C 0.12004(17) -0.3155(3) 0.05730(17) 0.0306(15) Uani 1 1 d U . .
H72A H 0.1012 -0.3283 0.0377 0.037 Uiso 1 1 calc R . .
C73 C 0.12886(16) -0.3443(2) 0.08932(16) 0.0243(14) Uani 1 1 d U . .
C74 C 0.15778(15) -0.3263(2) 0.11912(16) 0.0195(13) Uani 1 1 d U . .
C75 C 0.10445(16) -0.3891(2) 0.08925(17) 0.0254(14) Uani 1 1 d U . .
H75A H 0.0866 -0.3969 0.0677 0.031 Uiso 1 1 calc R . .
C76 C 0.07502(15) -0.4589(2) 0.10795(17) 0.0264(14) Uani 1 1 d U . .
H76B H 0.0837 -0.4958 0.1185 0.040 Uiso 1 1 calc R . .
H76C H 0.0628 -0.4643 0.0830 0.040 Uiso 1 1 calc R . .
C77 C 0.20642(15) -0.4735(3) 0.13895(17) 0.0287(15) Uani 1 1 d U . .
H77A H 0.2235 -0.5035 0.1446 0.043 Uiso 1 1 calc R . .
H77B H 0.2176 -0.4382 0.1492 0.043 Uiso 1 1 calc R . .
H77C H 0.1953 -0.4692 0.1141 0.043 Uiso 1 1 calc R . .
C78 C 0.17223(16) -0.5457(2) 0.15228(16) 0.0262(14) Uani 1 1 d U . .
C79 C 0.18401(16) -0.5879(3) 0.13695(17) 0.0307(15) Uani 1 1 d U . .
H79A H 0.1982 -0.5788 0.1254 0.037 Uiso 1 1 calc R . .
C80 C 0.17453(18) -0.6445(3) 0.13891(19) 0.0380(17) Uani 1 1 d U . .
H80A H 0.1830 -0.6736 0.1293 0.046 Uiso 1 1 calc R . .
C81 C 0.15261(17) -0.6574(3) 0.15507(18) 0.0337(16) Uani 1 1 d U . .
H81A H 0.1459 -0.6953 0.1558 0.040 Uiso 1 1 calc R . .
C82 C 0.14019(16) -0.6143(2) 0.17052(16) 0.0259(14) Uani 1 1 d U . .
C83 C 0.14993(14) -0.5575(2) 0.16956(15) 0.0192(13) Uani 1 1 d U . .
C84 C 0.11744(15) -0.6321(2) 0.18695(16) 0.0235(13) Uani 1 1 d U . .
H84A H 0.1094 -0.6696 0.1827 0.028 Uiso 1 1 calc R . .
C85 C 0.08161(15) -0.6317(2) 0.21770(16) 0.0243(14) Uani 1 1 d U . .
H85A H 0.0827 -0.6145 0.2393 0.029 Uiso 1 1 calc R . .
H85B H 0.0878 -0.6718 0.2222 0.029 Uiso 1 1 calc R . .
C86 C 0.04468(15) -0.6268(3) 0.19007(17) 0.0265(14) Uani 1 1 d U . .
H86A H 0.0405 -0.5876 0.1817 0.032 Uiso 1 1 calc R . .
H86B H 0.0424 -0.6511 0.1705 0.032 Uiso 1 1 calc R . .
C87 C 0.01728(15) -0.6437(3) 0.20349(17) 0.0281(15) Uani 1 1 d U . .
H87A H 0.0191 -0.6186 0.2226 0.034 Uiso 1 1 calc R . .
H87B H 0.0218 -0.6825 0.2125 0.034 Uiso 1 1 calc R . .
C88 C -0.01958(14) -0.6406(3) 0.17548(17) 0.0267(14) Uani 1 1 d U . .
H88A H -0.0232 -0.6724 0.1595 0.032 Uiso 1 1 calc R . .
H88B H -0.0221 -0.6054 0.1623 0.032 Uiso 1 1 calc R . .
C89 C -0.04739(15) -0.6423(3) 0.19039(17) 0.0280(15) Uani 1 1 d U . .
H89B H -0.0437 -0.6757 0.2053 0.042 Uiso 1 1 calc R . .
H89C H -0.0453 -0.6085 0.2046 0.042 Uiso 1 1 calc R . .
C90 C 0.21328(15) -0.5783(3) 0.24092(17) 0.0281(15) Uani 1 1 d U . .
H90A H 0.2299 -0.6066 0.2542 0.042 Uiso 1 1 calc R . .
H90B H 0.2235 -0.5409 0.2467 0.042 Uiso 1 1 calc R . .
H90C H 0.2066 -0.5853 0.2165 0.042 Uiso 1 1 calc R . .
C91 C 0.18024(14) -0.6300(2) 0.26679(15) 0.0192(13) Uani 1 1 d U . .
C92 C 0.19774(15) -0.6797(2) 0.26859(16) 0.0240(14) Uani 1 1 d U . .
H92A H 0.2126 -0.6831 0.2571 0.029 Uiso 1 1 calc R . .
C93 C 0.19326(15) -0.7260(2) 0.28776(18) 0.0298(15) Uani 1 1 d U . .
H93A H 0.2050 -0.7603 0.2892 0.036 Uiso 1 1 calc R . .
C94 C 0.17130(15) -0.7194(2) 0.30429(17) 0.0259(14) Uani 1 1 d U . .
H94A H 0.1690 -0.7497 0.3176 0.031 Uiso 1 1 calc R . .
C95 C 0.15200(14) -0.6693(2) 0.30225(15) 0.0192(13) Uani 1 1 d U . .
C96 C 0.15669(14) -0.6231(2) 0.28309(15) 0.0174(12) Uani 1 1 d U . .
C97 C 0.12765(14) -0.6706(2) 0.31890(16) 0.0232(14) Uani 1 1 d U . .
H97A H 0.1251 -0.7060 0.3278 0.028 Uiso 1 1 calc R . .
C98 C 0.08382(14) -0.6447(3) 0.33835(16) 0.0226(13) Uani 1 1 d U . .
H98B H 0.0858 -0.6176 0.3566 0.034 Uiso 1 1 calc R . .
H98C H 0.0885 -0.6828 0.3485 0.034 Uiso 1 1 calc R . .
C99 C 0.22325(19) -0.5448(3) 0.3375(2) 0.048(2) Uani 1 1 d U . .
H99A H 0.2091 -0.5636 0.3160 0.072 Uiso 1 1 calc R . .
H99B H 0.2472 -0.5555 0.3441 0.072 Uiso 1 1 calc R . .
H99C H 0.2209 -0.5041 0.3343 0.072 Uiso 1 1 calc R . .
C100 C 0.21167(18) -0.5623(3) 0.36524(18) 0.0352(16) Uani 1 1 d U . .
C101 C 0.21284(17) -0.4328(3) 0.41998(19) 0.0390(17) Uani 1 1 d U . .
H10C H 0.2163 -0.3920 0.4209 0.058 Uiso 1 1 calc R . .
H10D H 0.2079 -0.4462 0.3968 0.058 Uiso 1 1 calc R . .
H10E H 0.2335 -0.4511 0.4361 0.058 Uiso 1 1 calc R . .
C102 C 0.18314(16) -0.4466(3) 0.42942(17) 0.0299(15) Uani 1 1 d U . .
C103 C 0.06991(18) -0.4249(3) 0.33395(17) 0.0362(16) Uani 1 1 d U . .
H10F H 0.0661 -0.4439 0.3123 0.054 Uiso 1 1 calc R . .
H10G H 0.0832 -0.3906 0.3358 0.054 Uiso 1 1 calc R . .
H10H H 0.0479 -0.4153 0.3346 0.054 Uiso 1 1 calc R . .
C104 C 0.08975(15) -0.4643(2) 0.36411(16) 0.0219(13) Uani 1 1 d U . .
C105 C 0.00983(14) -0.3177(2) 0.35077(16) 0.0257(14) Uani 1 1 d U . .
H10I H 0.0048 -0.3563 0.3552 0.039 Uiso 1 1 calc R . .
H10J H 0.0078 -0.3146 0.3271 0.039 Uiso 1 1 calc R . .
H10K H -0.0064 -0.2920 0.3542 0.039 Uiso 1 1 calc R . .
C106 C 0.04640(15) -0.3022(2) 0.37553(16) 0.0245(14) Uani 1 1 d U . .
C107 C 0.20990(19) -0.2600(3) 0.4496(2) 0.055(2) Uani 1 1 d U . .
H10L H 0.1886 -0.2807 0.4444 0.083 Uiso 1 1 calc R . .
H10M H 0.2235 -0.2605 0.4743 0.083 Uiso 1 1 calc R . .
H10N H 0.2229 -0.2778 0.4378 0.083 Uiso 1 1 calc R . .
C108 C 0.20165(18) -0.1989(3) 0.4373(2) 0.0421(18) Uani 1 1 d U . .
C109 C 0.07636(17) -0.2134(3) 0.30537(18) 0.0350(16) Uani 1 1 d U . .
H10O H 0.0728 -0.2385 0.3218 0.053 Uiso 1 1 calc R . .
H10P H 0.0895 -0.2330 0.2945 0.053 Uiso 1 1 calc R . .
H10Q H 0.0542 -0.2020 0.2879 0.053 Uiso 1 1 calc R . .
C110 C 0.09581(15) -0.1617(3) 0.32383(17) 0.0255(14) Uani 1 1 d U . .
C111 C 0.22932(19) -0.1305(4) 0.3580(2) 0.063(2) Uani 1 1 d U . .
H11C H 0.2367 -0.1456 0.3407 0.094 Uiso 1 1 calc R . .
H11D H 0.2316 -0.1595 0.3751 0.094 Uiso 1 1 calc R . .
H11E H 0.2435 -0.0981 0.3693 0.094 Uiso 1 1 calc R . .
C112 C 0.19215(17) -0.1123(3) 0.34087(19) 0.0339(16) Uani 1 1 d U . .
C113 C 0.01809(16) -0.1925(3) 0.20600(18) 0.0347(16) Uani 1 1 d U . .
H11F H 0.0110 -0.1619 0.2171 0.052 Uiso 1 1 calc R . .
H11G H 0.0148 -0.2286 0.2153 0.052 Uiso 1 1 calc R . .
H11H H 0.0043 -0.1916 0.1813 0.052 Uiso 1 1 calc R . .
C114 C 0.05657(15) -0.1853(2) 0.21284(16) 0.0235(14) Uani 1 1 d U . .
C115 C 0.1651(2) -0.2464(3) 0.32386(19) 0.049(2) Uani 1 1 d U . .
H11I H 0.1604 -0.2116 0.3333 0.073 Uiso 1 1 calc R . .
H11J H 0.1898 -0.2529 0.3331 0.073 Uiso 1 1 calc R . .
H11K H 0.1540 -0.2779 0.3301 0.073 Uiso 1 1 calc R . .
C116 C 0.15079(18) -0.2415(3) 0.28328(19) 0.0321(16) Uani 1 1 d U . .
C117 C 0.22101(16) -0.1864(3) 0.26412(18) 0.0332(16) Uani 1 1 d U . .
H11L H 0.1989 -0.1776 0.2647 0.050 Uiso 1 1 calc R . .
H11M H 0.2295 -0.1534 0.2563 0.050 Uiso 1 1 calc R . .
H11N H 0.2373 -0.1968 0.2871 0.050 Uiso 1 1 calc R . .
C118 C 0.21689(15) -0.2351(2) 0.23968(16) 0.0235(14) Uani 1 1 d U . .
C119 C 0.23689(16) -0.4027(3) 0.27431(17) 0.0342(16) Uani 1 1 d U . .
H11O H 0.2419 -0.4249 0.2951 0.051 Uiso 1 1 calc R . .
H11P H 0.2349 -0.3630 0.2793 0.051 Uiso 1 1 calc R . .
H11Q H 0.2553 -0.4072 0.2664 0.051 Uiso 1 1 calc R . .
C120 C 0.20323(14) -0.4227(2) 0.24634(16) 0.0206(13) Uani 1 1 d U . .
C121 C 0.08923(16) -0.3560(3) 0.23247(18) 0.0295(15) Uani 1 1 d U . .
H12C H 0.0856 -0.3155 0.2327 0.044 Uiso 1 1 calc R . .
H12D H 0.1018 -0.3694 0.2559 0.044 Uiso 1 1 calc R . .
H12E H 0.0671 -0.3751 0.2225 0.044 Uiso 1 1 calc R . .
C122 C 0.10967(15) -0.3687(2) 0.21121(16) 0.0237(14) Uani 1 1 d U . .
C123 C 0.1814(2) -0.3916(3) 0.3207(2) 0.050(2) Uani 1 1 d U . .
H12F H 0.1837 -0.3809 0.2996 0.075 Uiso 1 1 calc R . .
H12G H 0.2030 -0.4069 0.3370 0.075 Uiso 1 1 calc R . .
H12H H 0.1752 -0.3586 0.3307 0.075 Uiso 1 1 calc R . .
C124 C 0.15356(17) -0.4361(3) 0.3126(2) 0.0357(16) Uani 1 1 d U . .
C125 C 0.02089(16) -0.4833(3) 0.21963(18) 0.0364(17) Uani 1 1 d U . .
H12I H 0.0188 -0.4747 0.1964 0.055 Uiso 1 1 calc R . .
H12J H 0.0160 -0.4496 0.2300 0.055 Uiso 1 1 calc R . .
H12K H 0.0046 -0.5130 0.2187 0.055 Uiso 1 1 calc R . .
C126 C 0.05738(15) -0.5034(2) 0.24133(17) 0.0249(14) Uani 1 1 d U . .
C127 C 0.17066(19) 0.0810(3) 0.37034(19) 0.0457(19) Uani 1 1 d U . .
H12L H 0.1806 0.1140 0.3641 0.069 Uiso 1 1 calc R . .
H12N H 0.1885 0.0605 0.3888 0.069 Uiso 1 1 calc R . .
H12O H 0.1530 0.0930 0.3781 0.069 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O19 2.205(4) . ?
Yb1 O2 2.252(4) . ?
Yb1 O18 2.264(4) . ?
Yb1 O23 2.274(4) . ?
Yb1 O46 2.318(4) . ?
Yb1 O44 2.348(4) . ?
Yb1 N9 2.521(5) . ?
Yb1 O1 2.526(4) . ?
Yb1 C96 3.210(5) . ?
Yb1 Cd9 3.6129(7) . ?
Yb1 Cd1 3.7319(9) . ?
Yb2 O29 2.218(4) . ?
Yb2 O8 2.236(4) . ?
Yb2 O6 2.240(4) . ?
Yb2 O28 2.278(4) . ?
Yb2 O26 2.333(4) . ?
Yb2 N3 2.491(5) . ?
Yb2 O7 2.533(4) . ?
Yb2 Cl3 2.8575(19) . ?
Yb2 C33 3.179(6) . ?
Yb2 Cd3 3.6556(9) . ?
Yb2 Cd4 3.7070(8) . ?
Yb3 O37 2.218(4) . ?
Yb3 O14 2.234(4) . ?
Yb3 O12 2.238(4) . ?
Yb3 O39 2.286(5) . ?
Yb3 O36 2.297(4) . ?
Yb3 O34 2.373(4) . ?
Yb3 N6 2.476(5) . ?
Yb3 O13 2.584(4) . ?
Yb3 C65 3.183(6) . ?
Yb3 Cd6 3.6219(8) . ?
Yb3 Cd7 3.6803(7) . ?
Cd1 O24 2.232(5) . ?
Cd1 N1 2.276(5) . ?
Cd1 O2 2.283(4) . ?
Cd1 O20 2.292(4) . ?
Cd1 O25 2.358(4) . ?
Cd1 O21 2.613(5) . ?
Cd1 O23 2.648(4) . ?
Cd2 O4 2.219(4) . ?
Cd2 O22 2.261(5) . ?
Cd2 O27 2.287(4) . ?
Cd2 O47 2.306(6) . ?
Cd2 O21 2.382(5) . ?
Cd2 O3 2.438(5) . ?
Cd2 C100 2.689(7) . ?
Cd3 N2 2.264(5) . ?
Cd3 O27 2.265(4) . ?
Cd3 O4 2.272(4) . ?
Cd3 O26 2.310(4) . ?
Cd3 O6 2.344(4) . ?
Cd3 O5 2.498(4) . ?
Cd4 N4 2.306(5) . ?
Cd4 O8 2.311(4) . ?
Cd4 O30 2.331(4) . ?
Cd4 O33 2.337(4) . ?
Cd4 O31 2.358(4) . ?
Cd4 Cl3 2.5434(18) . ?
Cd5 O32 2.211(5) . ?
Cd5 O10 2.243(4) . ?
Cd5 O35 2.270(5) . ?
Cd5 O9 2.397(5) . ?
Cd5 Cl2 2.467(2) . ?
Cd5 O31 2.568(4) . ?
Cd5 C108 2.747(7) . ?
Cd6 O10 2.220(4) . ?
Cd6 N5 2.269(5) . ?
Cd6 O35 2.270(4) . ?
Cd6 O34 2.271(4) . ?
Cd6 O12 2.325(4) . ?
Cd6 O11 2.498(4) . ?
Cd7 N7 2.304(5) . ?
Cd7 O38 2.323(4) . ?
Cd7 O14 2.324(4) . ?
Cd7 O43 2.339(4) . ?
Cd7 O41 2.438(4) . ?
Cd7 O40 2.443(5) . ?
Cd7 O39 2.460(5) . ?
Cd8 O16 2.228(4) . ?
Cd8 O42 2.280(4) . ?
Cd8 O45 2.293(4) . ?
Cd8 O15 2.426(4) . ?
Cd8 O41 2.430(4) . ?
Cd8 Cl1 2.4541(15) . ?
Cd8 C118 2.716(6) . ?
Cd9 O16 2.236(4) . ?
Cd9 N8 2.244(5) . ?
Cd9 O45 2.260(4) . ?
Cd9 O44 2.276(4) . ?
Cd9 O18 2.322(4) . ?
Cd9 O17 2.509(4) . ?
N1 C97 1.271(7) . ?
N1 C98 1.483(7) . ?
N2 C8 1.291(8) . ?
N2 C9 1.452(8) . ?
N3 C21 1.283(7) . ?
N3 C22 1.478(7) . ?
N4 C34 1.265(8) . ?
N4 C35 1.471(7) . ?
N5 C43 1.286(9) . ?
N5 C44 1.474(9) . ?
N6 C53 1.287(7) . ?
N6 C54 1.485(8) . ?
N7 C66 1.277(7) . ?
N7 C67 1.484(7) . ?
N8 C75 1.287(7) . ?
N8 C76 1.470(7) . ?
N9 C84 1.272(7) . ?
N9 C85 1.484(7) . ?
O1 C91 1.387(6) . ?
O1 C90 1.442(7) . ?
O2 C96 1.337(6) . ?
O3 C2 1.349(8) . ?
O3 C1 1.427(7) . ?
O4 C7 1.312(7) . ?
O5 C15 1.386(7) . ?
O5 C14 1.428(7) . ?
O6 C20 1.341(7) . ?
O7 C28 1.392(7) . ?
O7 C27 1.460(7) . ?
O8 C33 1.328(7) . ?
O9 C37 1.379(9) . ?
O9 C36 1.440(9) . ?
O10 C42 1.311(7) . ?
O11 C47 1.389(7) . ?
O11 C127 1.442(8) . ?
O12 C52 1.320(6) . ?
O13 C60 1.375(7) . ?
O13 C59 1.428(7) . ?
O14 C65 1.319(7) . ?
O15 C69 1.384(7) . ?
O15 C68 1.429(7) . ?
O16 C74 1.314(7) . ?
O17 C78 1.391(7) . ?
O17 C77 1.450(6) . ?
O18 C83 1.326(6) . ?
O19 C126 1.271(7) . ?
O20 C126 1.262(7) . ?
O21 C100 1.236(8) . ?
O22 C100 1.271(8) . ?
O23 C124 1.248(8) . ?
O24 C124 1.259(8) . ?
O25 C104 1.252(7) . ?
O26 C104 1.275(7) . ?
O27 C102 1.267(7) . ?
O28 C102 1.254(7) . ?
O29 C106 1.262(7) . ?
O30 C106 1.264(7) . ?
O31 C108 1.256(8) . ?
O32 C108 1.272(8) . ?
O33 C110 1.246(7) . ?
O34 C110 1.286(7) . ?
O35 C112 1.278(8) . ?
O36 C112 1.245(8) . ?
O37 C114 1.242(7) . ?
O38 C114 1.256(7) . ?
O39 C116 1.172(8) . ?
O40 C116 1.249(8) . ?
O41 C118 1.266(7) . ?
O42 C118 1.259(7) . ?
O43 C122 1.260(7) . ?
O44 C122 1.283(6) . ?
O45 C120 1.277(7) . ?
O46 C120 1.244(7) . ?
O47 H47A 0.8200 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.391(10) . ?
C2 C7 1.432(9) . ?
C3 C4 1.388(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.411(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(9) . ?
C6 C8 1.460(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.523(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.521(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.496(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.504(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C76 1.525(8) 2 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.374(9) . ?
C15 C20 1.395(8) . ?
C16 C17 1.384(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.404(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.407(8) . ?
C19 C21 1.450(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.536(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.528(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.540(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.525(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C67 1.520(8) 2 ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.372(9) . ?
C28 C33 1.400(8) . ?
C29 C30 1.386(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.367(10) . ?
C30 H30A 0.9300 . ?
C31 C32 1.396(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.411(8) . ?
C32 C34 1.464(9) . ?
C34 H34A 0.9300 . ?
C35 C58 1.516(8) 2 ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.364(10) . ?
C37 C42 1.428(9) . ?
C38 C39 1.384(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.374(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.395(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.407(9) . ?
C41 C43 1.452(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.463(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.588(17) . ?
C45 C46' 1.646(16) . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 C46 1.08(3) 2 ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46' C46' 0.97(2) 2 ?
C46' H46C 0.9700 . ?
C46' H46D 0.9700 . ?
C47 C48 1.378(8) . ?
C47 C52 1.400(8) . ?
C48 C49 1.398(10) . ?
C48 H48A 0.9300 . ?
C49 C50 1.375(9) . ?
C49 H49A 0.9300 . ?
C50 C51 1.408(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.422(9) . ?
C51 C53 1.437(9) . ?
C53 H53A 0.9300 . ?
C54 C55 1.510(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.531(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.519(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.511(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C35 1.516(8) 2 ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.373(8) . ?
C60 C65 1.404(8) . ?
C61 C62 1.406(10) . ?
C61 H61A 0.9300 . ?
C62 C63 1.375(9) . ?
C62 H62A 0.9300 . ?
C63 C64 1.410(8) . ?
C63 H63A 0.9300 . ?
C64 C65 1.414(8) . ?
C64 C66 1.470(8) . ?
C66 H66A 0.9300 . ?
C67 C26 1.521(8) 2 ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.366(8) . ?
C69 C74 1.416(8) . ?
C70 C71 1.384(9) . ?
C70 H70A 0.9300 . ?
C71 C72 1.383(8) . ?
C71 H71A 0.9300 . ?
C72 C73 1.408(8) . ?
C72 H72A 0.9300 . ?
C73 C74 1.409(8) . ?
C73 C75 1.463(8) . ?
C75 H75A 0.9300 . ?
C76 C13 1.525(8) 2 ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.370(8) . ?
C78 C83 1.419(8) . ?
C79 C80 1.391(9) . ?
C79 H79A 0.9300 . ?
C80 C81 1.375(9) . ?
C80 H80A 0.9300 . ?
C81 C82 1.404(8) . ?
C81 H81A 0.9300 . ?
C82 C83 1.393(8) . ?
C82 C84 1.442(8) . ?
C84 H84A 0.9300 . ?
C85 C86 1.520(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.519(8) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.521(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.527(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C98 1.519(8) 2 ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C92 1.359(7) . ?
C91 C96 1.415(8) . ?
C92 C93 1.401(8) . ?
C92 H92A 0.9300 . ?
C93 C94 1.363(8) . ?
C93 H93A 0.9300 . ?
C94 C95 1.404(8) . ?
C94 H94A 0.9300 . ?
C95 C96 1.403(8) . ?
C95 C97 1.448(8) . ?
C97 H97A 0.9300 . ?
C98 C89 1.520(8) 2 ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C99 C100 1.483(10) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C101 C102 1.484(9) . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C103 C104 1.512(8) . ?
C103 H10F 0.9600 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C105 C106 1.510(8) . ?
C105 H10I 0.9600 . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C107 C108 1.509(9) . ?
C107 H10L 0.9600 . ?
C107 H10M 0.9600 . ?
C107 H10N 0.9600 . ?
C109 C110 1.486(8) . ?
C109 H10O 0.9600 . ?
C109 H10P 0.9600 . ?
C109 H10Q 0.9600 . ?
C111 C112 1.492(9) . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C113 C114 1.531(8) . ?
C113 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C115 C116 1.561(10) . ?
C115 H11I 0.9600 . ?
C115 H11J 0.9600 . ?
C115 H11K 0.9600 . ?
C117 C118 1.492(8) . ?
C117 H11L 0.9600 . ?
C117 H11M 0.9600 . ?
C117 H11N 0.9600 . ?
C119 C120 1.502(8) . ?
C119 H11O 0.9600 . ?
C119 H11P 0.9600 . ?
C119 H11Q 0.9600 . ?
C121 C122 1.491(8) . ?
C121 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C123 C124 1.495(9) . ?
C123 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C125 C126 1.507(8) . ?
C125 H12I 0.9600 . ?
C125 H12J 0.9600 . ?
C125 H12K 0.9600 . ?
C127 H12L 0.9600 . ?
C127 H12N 0.9600 . ?
C127 H12O 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
O19 Yb1 O2 87.63(13) . . ?
O19 Yb1 O18 109.87(14) . . ?
O2 Yb1 O18 134.78(13) . . ?
O19 Yb1 O23 80.31(15) . . ?
O2 Yb1 O23 73.75(14) . . ?
O18 Yb1 O23 148.23(14) . . ?
O19 Yb1 O46 147.22(13) . . ?
O2 Yb1 O46 105.77(14) . . ?
O18 Yb1 O46 82.01(14) . . ?
O23 Yb1 O46 75.24(15) . . ?
O19 Yb1 O44 76.98(13) . . ?
O2 Yb1 O44 152.78(13) . . ?
O18 Yb1 O44 72.20(13) . . ?
O23 Yb1 O44 81.53(14) . . ?
O46 Yb1 O44 78.10(13) . . ?
O19 Yb1 N9 74.09(14) . . ?
O2 Yb1 N9 73.46(15) . . ?
O18 Yb1 N9 72.18(15) . . ?
O23 Yb1 N9 138.80(15) . . ?
O46 Yb1 N9 138.08(14) . . ?
O44 Yb1 N9 122.00(14) . . ?
O19 Yb1 O1 141.56(12) . . ?
O2 Yb1 O1 64.43(12) . . ?
O18 Yb1 O1 77.93(13) . . ?
O23 Yb1 O1 113.35(14) . . ?
O46 Yb1 O1 69.68(13) . . ?
O44 Yb1 O1 138.50(12) . . ?
N9 Yb1 O1 72.94(14) . . ?
O19 Yb1 C96 100.76(14) . . ?
O2 Yb1 C96 19.98(13) . . ?
O18 Yb1 C96 115.35(14) . . ?
O23 Yb1 C96 90.88(14) . . ?
O46 Yb1 C96 101.11(14) . . ?
O44 Yb1 C96 172.33(13) . . ?
N9 Yb1 C96 63.59(15) . . ?
O1 Yb1 C96 46.16(13) . . ?
O19 Yb1 Cd9 105.74(10) . . ?
O2 Yb1 Cd9 166.44(9) . . ?
O18 Yb1 Cd9 38.58(9) . . ?
O23 Yb1 Cd9 110.21(10) . . ?
O46 Yb1 Cd9 64.09(10) . . ?
O44 Yb1 Cd9 37.90(9) . . ?
N9 Yb1 Cd9 107.53(11) . . ?
O1 Yb1 Cd9 102.59(9) . . ?
C96 Yb1 Cd9 148.35(10) . . ?
O19 Yb1 Cd1 67.31(11) . . ?
O2 Yb1 Cd1 34.91(9) . . ?
O18 Yb1 Cd1 167.16(9) . . ?
O23 Yb1 Cd1 44.60(10) . . ?
O46 Yb1 Cd1 107.19(11) . . ?
O44 Yb1 Cd1 117.89(9) . . ?
N9 Yb1 Cd1 95.16(11) . . ?
O1 Yb1 Cd1 96.59(9) . . ?
C96 Yb1 Cd1 54.87(10) . . ?
Cd9 Yb1 Cd1 153.680(13) . . ?
O29 Yb2 O8 87.71(14) . . ?
O29 Yb2 O6 114.00(14) . . ?
O8 Yb2 O6 134.47(14) . . ?
O29 Yb2 O28 142.70(15) . . ?
O8 Yb2 O28 104.03(14) . . ?
O6 Yb2 O28 82.84(14) . . ?
O29 Yb2 O26 77.76(14) . . ?
O8 Yb2 O26 155.48(14) . . ?
O6 Yb2 O26 69.99(14) . . ?
O28 Yb2 O26 77.65(14) . . ?
O29 Yb2 N3 74.58(15) . . ?
O8 Yb2 N3 74.49(15) . . ?
O6 Yb2 N3 73.88(14) . . ?
O28 Yb2 N3 142.51(15) . . ?
O26 Yb2 N3 119.25(14) . . ?
O29 Yb2 O7 143.95(14) . . ?
O8 Yb2 O7 64.48(13) . . ?
O6 Yb2 O7 76.67(13) . . ?
O28 Yb2 O7 70.16(15) . . ?
O26 Yb2 O7 135.89(13) . . ?
N3 Yb2 O7 76.06(14) . . ?
O29 Yb2 Cl3 76.77(11) . . ?
O8 Yb2 Cl3 73.95(11) . . ?
O6 Yb2 Cl3 147.38(10) . . ?
O28 Yb2 Cl3 72.95(11) . . ?
O26 Yb2 Cl3 83.47(10) . . ?
N3 Yb2 Cl3 137.73(12) . . ?
O7 Yb2 Cl3 113.60(10) . . ?
O29 Yb2 C33 101.64(15) . . ?
O8 Yb2 C33 20.19(15) . . ?
O6 Yb2 C33 114.62(15) . . ?
O28 Yb2 C33 100.39(15) . . ?
O26 Yb2 C33 174.88(15) . . ?
N3 Yb2 C33 65.13(15) . . ?
O7 Yb2 C33 46.18(14) . . ?
Cl3 Yb2 C33 91.44(12) . . ?
O29 Yb2 Cd3 109.86(10) . . ?
O8 Yb2 Cd3 162.43(10) . . ?
O6 Yb2 Cd3 38.10(10) . . ?
O28 Yb2 Cd3 62.34(10) . . ?
O26 Yb2 Cd3 37.84(10) . . ?
N3 Yb2 Cd3 108.96(11) . . ?
O7 Yb2 Cd3 99.13(9) . . ?
Cl3 Yb2 Cd3 109.67(4) . . ?
C33 Yb2 Cd3 145.14(11) . . ?
O29 Yb2 Cd4 65.85(10) . . ?
O8 Yb2 Cd4 36.05(10) . . ?
O6 Yb2 Cd4 169.27(10) . . ?
O28 Yb2 Cd4 103.65(10) . . ?
O26 Yb2 Cd4 119.44(10) . . ?
N3 Yb2 Cd4 96.16(11) . . ?
O7 Yb2 Cd4 97.30(9) . . ?
Cl3 Yb2 Cd4 43.22(3) . . ?
C33 Yb2 Cd4 56.20(11) . . ?
Cd3 Yb2 Cd4 152.623(14) . . ?
O37 Yb3 O14 88.32(14) . . ?
O37 Yb3 O12 113.71(14) . . ?
O14 Yb3 O12 136.52(14) . . ?
O37 Yb3 O39 76.10(15) . . ?
O14 Yb3 O39 73.85(15) . . ?
O12 Yb3 O39 145.53(16) . . ?
O37 Yb3 O36 147.87(15) . . ?
O14 Yb3 O36 97.74(15) . . ?
O12 Yb3 O36 83.06(15) . . ?
O39 Yb3 O36 75.42(15) . . ?
O37 Yb3 O34 79.09(14) . . ?
O14 Yb3 O34 152.62(13) . . ?
O12 Yb3 O34 70.76(14) . . ?
O39 Yb3 O34 79.53(15) . . ?
O36 Yb3 O34 81.40(15) . . ?
O37 Yb3 N6 74.41(16) . . ?
O14 Yb3 N6 76.24(15) . . ?
O12 Yb3 N6 74.72(16) . . ?
O39 Yb3 N6 138.14(17) . . ?
O36 Yb3 N6 137.70(16) . . ?
O34 Yb3 N6 122.34(15) . . ?
O37 Yb3 O13 140.62(14) . . ?
O14 Yb3 O13 63.99(13) . . ?
O12 Yb3 O13 76.65(13) . . ?
O39 Yb3 O13 117.81(14) . . ?
O36 Yb3 O13 67.84(15) . . ?
O34 Yb3 O13 137.36(13) . . ?
N6 Yb3 O13 72.19(15) . . ?
O37 Yb3 C65 100.81(15) . . ?
O14 Yb3 C65 19.80(13) . . ?
O12 Yb3 C65 116.80(14) . . ?
O39 Yb3 C65 91.84(15) . . ?
O36 Yb3 C65 94.67(16) . . ?
O34 Yb3 C65 171.16(14) . . ?
N6 Yb3 C65 65.66(15) . . ?
O13 Yb3 C65 45.92(14) . . ?
O37 Yb3 Cd6 110.06(10) . . ?
O14 Yb3 Cd6 161.46(10) . . ?
O12 Yb3 Cd6 38.31(10) . . ?
O39 Yb3 Cd6 107.39(12) . . ?
O36 Yb3 Cd6 65.48(11) . . ?
O34 Yb3 Cd6 37.76(9) . . ?
N6 Yb3 Cd6 110.27(11) . . ?
O13 Yb3 Cd6 100.69(9) . . ?
C65 Yb3 Cd6 146.60(10) . . ?
O37 Yb3 Cd7 67.60(10) . . ?
O14 Yb3 Cd7 36.98(9) . . ?
O12 Yb3 Cd7 173.24(10) . . ?
O39 Yb3 Cd7 40.89(12) . . ?
O36 Yb3 Cd7 99.08(11) . . ?
O34 Yb3 Cd7 115.84(9) . . ?
N6 Yb3 Cd7 99.70(12) . . ?
O13 Yb3 Cd7 98.15(9) . . ?
C65 Yb3 Cd7 56.77(10) . . ?
Cd6 Yb3 Cd7 148.261(13) . . ?
O24 Cd1 N1 149.59(18) . . ?
O24 Cd1 O2 106.90(16) . . ?
N1 Cd1 O2 81.75(15) . . ?
O24 Cd1 O20 110.92(16) . . ?
N1 Cd1 O20 97.24(15) . . ?
O2 Cd1 O20 93.49(14) . . ?
O24 Cd1 O25 80.01(17) . . ?
N1 Cd1 O25 88.46(16) . . ?
O2 Cd1 O25 169.63(13) . . ?
O20 Cd1 O25 91.10(15) . . ?
O24 Cd1 O21 71.99(17) . . ?
N1 Cd1 O21 81.08(16) . . ?
O2 Cd1 O21 80.70(14) . . ?
O20 Cd1 O21 174.11(15) . . ?
O25 Cd1 O21 94.48(15) . . ?
O24 Cd1 O23 52.18(16) . . ?
N1 Cd1 O23 147.90(15) . . ?
O2 Cd1 O23 66.36(12) . . ?
O20 Cd1 O23 81.79(14) . . ?
O25 Cd1 O23 123.59(13) . . ?
O21 Cd1 O23 96.61(13) . . ?
O24 Cd1 Yb1 87.87(13) . . ?
N1 Cd1 Yb1 111.66(13) . . ?
O2 Cd1 Yb1 34.36(9) . . ?
O20 Cd1 Yb1 73.67(10) . . ?
O25 Cd1 Yb1 155.79(10) . . ?
O21 Cd1 Yb1 101.62(10) . . ?
O23 Cd1 Yb1 37.08(9) . . ?
O4 Cd2 O22 151.34(18) . . ?
O4 Cd2 O27 75.77(15) . . ?
O22 Cd2 O27 115.83(18) . . ?
O4 Cd2 O47 96.4(2) . . ?
O22 Cd2 O47 103.6(2) . . ?
O27 Cd2 O47 108.46(19) . . ?
O4 Cd2 O21 100.38(16) . . ?
O22 Cd2 O21 55.36(17) . . ?
O27 Cd2 O21 91.30(16) . . ?
O47 Cd2 O21 156.72(18) . . ?
O4 Cd2 O3 67.64(15) . . ?
O22 Cd2 O3 94.62(18) . . ?
O27 Cd2 O3 142.85(15) . . ?
O47 Cd2 O3 82.5(2) . . ?
O21 Cd2 O3 89.14(16) . . ?
O4 Cd2 C100 126.91(19) . . ?
O22 Cd2 C100 28.10(18) . . ?
O27 Cd2 C100 103.29(18) . . ?
O47 Cd2 C100 131.4(2) . . ?
O21 Cd2 C100 27.36(17) . . ?
O3 Cd2 C100 93.80(18) . . ?
N2 Cd3 O27 154.28(16) . . ?
N2 Cd3 O4 81.23(17) . . ?
O27 Cd3 O4 75.19(15) . . ?
N2 Cd3 O26 115.24(16) . . ?
O27 Cd3 O26 89.23(14) . . ?
O4 Cd3 O26 136.16(15) . . ?
N2 Cd3 O6 97.94(16) . . ?
O27 Cd3 O6 98.43(14) . . ?
O4 Cd3 O6 152.97(15) . . ?
O26 Cd3 O6 68.64(14) . . ?
N2 Cd3 O5 80.01(17) . . ?
O27 Cd3 O5 88.96(15) . . ?
O4 Cd3 O5 87.98(14) . . ?
O26 Cd3 O5 133.21(13) . . ?
O6 Cd3 O5 65.43(13) . . ?
N2 Cd3 Yb2 124.33(13) . . ?
O27 Cd3 Yb2 79.59(10) . . ?
O4 Cd3 Yb2 154.45(11) . . ?
O26 Cd3 Yb2 38.28(10) . . ?
O6 Cd3 Yb2 36.15(10) . . ?
O5 Cd3 Yb2 95.68(9) . . ?
N4 Cd4 O8 78.59(15) . . ?
N4 Cd4 O30 93.78(16) . . ?
O8 Cd4 O30 95.70(14) . . ?
N4 Cd4 O33 93.62(16) . . ?
O8 Cd4 O33 170.87(14) . . ?
O30 Cd4 O33 89.51(14) . . ?
N4 Cd4 O31 87.06(17) . . ?
O8 Cd4 O31 92.91(15) . . ?
O30 Cd4 O31 171.35(14) . . ?
O33 Cd4 O31 81.84(15) . . ?
N4 Cd4 Cl3 157.75(13) . . ?
O8 Cd4 Cl3 79.32(10) . . ?
O30 Cd4 Cl3 85.79(11) . . ?
O33 Cd4 Cl3 108.61(11) . . ?
O31 Cd4 Cl3 96.68(12) . . ?
N4 Cd4 Yb2 108.01(12) . . ?
O8 Cd4 Yb2 34.71(9) . . ?
O30 Cd4 Yb2 75.91(9) . . ?
O33 Cd4 Yb2 154.42(10) . . ?
O31 Cd4 Yb2 112.03(10) . . ?
Cl3 Cd4 Yb2 50.30(4) . . ?
O32 Cd5 O10 146.05(16) . . ?
O32 Cd5 O35 111.15(19) . . ?
O10 Cd5 O35 74.52(16) . . ?
O32 Cd5 O9 95.7(2) . . ?
O10 Cd5 O9 68.11(17) . . ?
O35 Cd5 O9 141.63(16) . . ?
O32 Cd5 Cl2 103.39(12) . . ?
O10 Cd5 Cl2 108.93(12) . . ?
O35 Cd5 Cl2 98.21(12) . . ?
O9 Cd5 Cl2 101.68(13) . . ?
O32 Cd5 O31 54.15(15) . . ?
O10 Cd5 O31 93.96(14) . . ?
O35 Cd5 O31 87.73(15) . . ?
O9 Cd5 O31 86.47(16) . . ?
Cl2 Cd5 O31 157.11(10) . . ?
O32 Cd5 C108 27.08(18) . . ?
O10 Cd5 C108 120.30(18) . . ?
O35 Cd5 C108 100.4(2) . . ?
O9 Cd5 C108 91.2(2) . . ?
Cl2 Cd5 C108 130.35(15) . . ?
O31 Cd5 C108 27.07(16) . . ?
O10 Cd6 N5 82.58(19) . . ?
O10 Cd6 O35 74.97(16) . . ?
N5 Cd6 O35 155.75(19) . . ?
O10 Cd6 O34 135.28(15) . . ?
N5 Cd6 O34 113.79(18) . . ?
O35 Cd6 O34 89.00(15) . . ?
O10 Cd6 O12 150.62(14) . . ?
N5 Cd6 O12 98.81(18) . . ?
O35 Cd6 O12 96.37(16) . . ?
O34 Cd6 O12 71.08(14) . . ?
O10 Cd6 O11 85.93(15) . . ?
N5 Cd6 O11 81.26(17) . . ?
O35 Cd6 O11 88.02(14) . . ?
O34 Cd6 O11 135.82(14) . . ?
O12 Cd6 O11 65.50(13) . . ?
O10 Cd6 Yb3 153.28(11) . . ?
N5 Cd6 Yb3 124.13(15) . . ?
O35 Cd6 Yb3 78.54(12) . . ?
O34 Cd6 Yb3 39.78(10) . . ?
O12 Cd6 Yb3 36.63(9) . . ?
O11 Cd6 Yb3 96.69(10) . . ?
N7 Cd7 O38 92.05(15) . . ?
N7 Cd7 O14 78.18(15) . . ?
O38 Cd7 O14 94.46(13) . . ?
N7 Cd7 O43 93.40(16) . . ?
O38 Cd7 O43 89.54(13) . . ?
O14 Cd7 O43 170.78(14) . . ?
N7 Cd7 O41 81.17(15) . . ?
O38 Cd7 O41 172.80(14) . . ?
O14 Cd7 O41 86.55(13) . . ?
O43 Cd7 O41 88.45(13) . . ?
N7 Cd7 O40 154.43(16) . . ?
O38 Cd7 O40 112.74(16) . . ?
O14 Cd7 O40 104.83(16) . . ?
O43 Cd7 O40 81.14(16) . . ?
O41 Cd7 O40 73.77(16) . . ?
N7 Cd7 O39 145.18(16) . . ?
O38 Cd7 O39 79.21(15) . . ?
O14 Cd7 O39 69.12(15) . . ?
O43 Cd7 O39 119.88(15) . . ?
O41 Cd7 O39 107.76(15) . . ?
O40 Cd7 O39 51.85(17) . . ?
N7 Cd7 Yb3 107.70(11) . . ?
O38 Cd7 Yb3 74.59(10) . . ?
O14 Cd7 Yb3 35.34(10) . . ?
O43 Cd7 Yb3 153.73(10) . . ?
O41 Cd7 Yb3 109.69(9) . . ?
O40 Cd7 Yb3 85.83(12) . . ?
O39 Cd7 Yb3 37.47(12) . . ?
O16 Cd8 O42 153.12(14) . . ?
O16 Cd8 O45 76.08(14) . . ?
O42 Cd8 O45 106.49(15) . . ?
O16 Cd8 O15 67.88(13) . . ?
O42 Cd8 O15 103.59(14) . . ?
O45 Cd8 O15 143.64(13) . . ?
O16 Cd8 O41 97.98(14) . . ?
O42 Cd8 O41 55.22(13) . . ?
O45 Cd8 O41 96.51(14) . . ?
O15 Cd8 O41 84.19(14) . . ?
O16 Cd8 Cl1 109.01(11) . . ?
O42 Cd8 Cl1 97.22(10) . . ?
O45 Cd8 Cl1 98.29(10) . . ?
O15 Cd8 Cl1 97.71(10) . . ?
O41 Cd8 Cl1 151.62(10) . . ?
O16 Cd8 C118 125.75(16) . . ?
O42 Cd8 C118 27.45(15) . . ?
O45 Cd8 C118 102.69(16) . . ?
O15 Cd8 C118 94.67(16) . . ?
O41 Cd8 C118 27.78(15) . . ?
Cl1 Cd8 C118 124.45(13) . . ?
O16 Cd9 N8 82.55(15) . . ?
O16 Cd9 O45 76.61(14) . . ?
N8 Cd9 O45 159.11(15) . . ?
O16 Cd9 O44 134.16(13) . . ?
N8 Cd9 O44 109.46(15) . . ?
O45 Cd9 O44 86.54(14) . . ?
O16 Cd9 O18 151.38(13) . . ?
N8 Cd9 O18 99.13(15) . . ?
O45 Cd9 O18 98.50(14) . . ?
O44 Cd9 O18 72.48(13) . . ?
O16 Cd9 O17 85.74(13) . . ?
N8 Cd9 O17 89.37(15) . . ?
O45 Cd9 O17 87.71(14) . . ?
O44 Cd9 O17 136.44(13) . . ?
O18 Cd9 O17 65.78(13) . . ?
O16 Cd9 Yb1 156.16(10) . . ?
N8 Cd9 Yb1 121.03(12) . . ?
O45 Cd9 Yb1 79.86(10) . . ?
O44 Cd9 Yb1 39.34(9) . . ?
O18 Cd9 Yb1 37.44(10) . . ?
O17 Cd9 Yb1 97.18(9) . . ?
Cd4 Cl3 Yb2 86.48(6) . . ?
C97 N1 C98 118.3(5) . . ?
C97 N1 Cd1 123.8(4) . . ?
C98 N1 Cd1 117.3(3) . . ?
C8 N2 C9 117.9(5) . . ?
C8 N2 Cd3 127.8(4) . . ?
C9 N2 Cd3 114.2(4) . . ?
C21 N3 C22 114.5(5) . . ?
C21 N3 Yb2 126.4(4) . . ?
C22 N3 Yb2 118.6(4) . . ?
C34 N4 C35 117.3(5) . . ?
C34 N4 Cd4 126.0(4) . . ?
C35 N4 Cd4 116.0(4) . . ?
C43 N5 C44 119.6(6) . . ?
C43 N5 Cd6 126.9(5) . . ?
C44 N5 Cd6 113.5(5) . . ?
C53 N6 C54 114.9(5) . . ?
C53 N6 Yb3 127.1(4) . . ?
C54 N6 Yb3 118.0(4) . . ?
C66 N7 C67 115.8(5) . . ?
C66 N7 Cd7 125.9(4) . . ?
C67 N7 Cd7 117.1(4) . . ?
C75 N8 C76 117.3(5) . . ?
C75 N8 Cd9 127.7(4) . . ?
C76 N8 Cd9 115.0(4) . . ?
C84 N9 C85 115.6(5) . . ?
C84 N9 Yb1 124.7(4) . . ?
C85 N9 Yb1 118.6(4) . . ?
C91 O1 C90 115.8(4) . . ?
C91 O1 Yb1 115.2(3) . . ?
C90 O1 Yb1 129.1(3) . . ?
C96 O2 Yb1 124.9(3) . . ?
C96 O2 Cd1 124.3(3) . . ?
Yb1 O2 Cd1 110.73(14) . . ?
C2 O3 C1 118.6(6) . . ?
C2 O3 Cd2 114.2(4) . . ?
C1 O3 Cd2 122.3(5) . . ?
C7 O4 Cd2 122.3(4) . . ?
C7 O4 Cd3 131.4(4) . . ?
Cd2 O4 Cd3 105.50(17) . . ?
C15 O5 C14 118.2(5) . . ?
C15 O5 Cd3 114.7(3) . . ?
C14 O5 Cd3 124.7(4) . . ?
C20 O6 Yb2 132.4(3) . . ?
C20 O6 Cd3 119.7(3) . . ?
Yb2 O6 Cd3 105.75(16) . . ?
C28 O7 C27 116.1(5) . . ?
C28 O7 Yb2 114.8(3) . . ?
C27 O7 Yb2 129.1(4) . . ?
C33 O8 Yb2 124.3(3) . . ?
C33 O8 Cd4 126.3(3) . . ?
Yb2 O8 Cd4 109.24(16) . . ?
C37 O9 C36 119.7(6) . . ?
C37 O9 Cd5 116.1(4) . . ?
C36 O9 Cd5 122.8(5) . . ?
C42 O10 Cd6 130.7(4) . . ?
C42 O10 Cd5 122.8(4) . . ?
Cd6 O10 Cd5 106.35(19) . . ?
C47 O11 C127 118.1(5) . . ?
C47 O11 Cd6 112.9(3) . . ?
C127 O11 Cd6 122.3(4) . . ?
C52 O12 Yb3 134.0(4) . . ?
C52 O12 Cd6 119.8(4) . . ?
Yb3 O12 Cd6 105.07(15) . . ?
C60 O13 C59 116.3(5) . . ?
C60 O13 Yb3 113.5(3) . . ?
C59 O13 Yb3 130.2(4) . . ?
C65 O14 Yb3 125.2(3) . . ?
C65 O14 Cd7 127.0(3) . . ?
Yb3 O14 Cd7 107.68(15) . . ?
C69 O15 C68 118.4(5) . . ?
C69 O15 Cd8 116.1(3) . . ?
C68 O15 Cd8 125.4(4) . . ?
C74 O16 Cd8 123.5(3) . . ?
C74 O16 Cd9 131.2(3) . . ?
Cd8 O16 Cd9 104.99(16) . . ?
C78 O17 C77 116.6(4) . . ?
C78 O17 Cd9 115.9(3) . . ?
C77 O17 Cd9 127.1(3) . . ?
C83 O18 Yb1 130.7(3) . . ?
C83 O18 Cd9 121.8(3) . . ?
Yb1 O18 Cd9 103.98(15) . . ?
C126 O19 Yb1 143.9(4) . . ?
C126 O20 Cd1 129.6(4) . . ?
C100 O21 Cd2 90.3(4) . . ?
C100 O21 Cd1 141.7(4) . . ?
Cd2 O21 Cd1 126.84(19) . . ?
C100 O22 Cd2 95.0(4) . . ?
C124 O23 Yb1 154.8(4) . . ?
C124 O23 Cd1 83.1(4) . . ?
Yb1 O23 Cd1 98.31(14) . . ?
C124 O24 Cd1 102.5(4) . . ?
C104 O25 Cd1 120.7(4) . . ?
C104 O26 Cd3 102.9(3) . . ?
C104 O26 Yb2 147.4(4) . . ?
Cd3 O26 Yb2 103.88(16) . . ?
C102 O27 Cd3 122.7(4) . . ?
C102 O27 Cd2 132.9(4) . . ?
Cd3 O27 Cd2 103.52(17) . . ?
C102 O28 Yb2 148.9(4) . . ?
C106 O29 Yb2 146.9(4) . . ?
C106 O30 Cd4 124.8(4) . . ?
C108 O31 Cd4 136.4(4) . . ?
C108 O31 Cd5 84.4(4) . . ?
Cd4 O31 Cd5 139.05(18) . . ?
C108 O32 Cd5 100.6(4) . . ?
C110 O33 Cd4 129.0(4) . . ?
C110 O34 Cd6 106.4(4) . . ?
C110 O34 Yb3 144.1(4) . . ?
Cd6 O34 Yb3 102.46(14) . . ?
C112 O35 Cd6 124.8(4) . . ?
C112 O35 Cd5 131.4(4) . . ?
Cd6 O35 Cd5 103.80(18) . . ?
C112 O36 Yb3 145.4(4) . . ?
C114 O37 Yb3 143.5(4) . . ?
C114 O38 Cd7 127.0(4) . . ?
C116 O39 Yb3 147.8(5) . . ?
C116 O39 Cd7 92.3(4) . . ?
Yb3 O39 Cd7 101.64(18) . . ?
C116 O40 Cd7 91.2(4) . . ?
C118 O41 Cd8 88.8(3) . . ?
C118 O41 Cd7 131.7(4) . . ?
Cd8 O41 Cd7 131.91(17) . . ?
C118 O42 Cd8 95.9(3) . . ?
C122 O43 Cd7 125.8(4) . . ?
C122 O44 Cd9 106.3(3) . . ?
C122 O44 Yb1 145.1(4) . . ?
Cd9 O44 Yb1 102.76(14) . . ?
C120 O45 Cd9 123.6(3) . . ?
C120 O45 Cd8 134.3(4) . . ?
Cd9 O45 Cd8 102.10(16) . . ?
C120 O46 Yb1 146.3(4) . . ?
Cd2 O47 H47A 109.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 124.0(7) . . ?
O3 C2 C7 114.8(6) . . ?
C3 C2 C7 121.2(7) . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.2(9) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 121.0(7) . . ?
C7 C6 C8 124.4(6) . . ?
C5 C6 C8 114.5(7) . . ?
O4 C7 C6 125.5(6) . . ?
O4 C7 C2 117.2(6) . . ?
C6 C7 C2 117.3(6) . . ?
N2 C8 C6 129.3(7) . . ?
N2 C8 H8A 115.3 . . ?
C6 C8 H8A 115.3 . . ?
N2 C9 C10 109.5(5) . . ?
N2 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 115.1(5) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 112.7(5) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 115.1(6) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C76 114.2(5) . 2 ?
C12 C13 H13A 108.7 . . ?
C76 C13 H13A 108.7 2 . ?
C12 C13 H13B 108.7 . . ?
C76 C13 H13B 108.7 2 . ?
H13A C13 H13B 107.6 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O5 123.3(5) . . ?
C16 C15 C20 122.5(6) . . ?
O5 C15 C20 114.2(5) . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 C21 117.4(5) . . ?
C20 C19 C21 123.6(5) . . ?
O6 C20 C15 119.2(5) . . ?
O6 C20 C19 122.5(5) . . ?
C15 C20 C19 118.3(5) . . ?
N3 C21 C19 127.8(6) . . ?
N3 C21 H21A 116.1 . . ?
C19 C21 H21A 116.1 . . ?
N3 C22 C23 110.6(5) . . ?
N3 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.9(5) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 112.4(5) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 113.3(5) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C67 C26 C25 110.1(5) 2 . ?
C67 C26 H26B 109.6 2 . ?
C25 C26 H26B 109.6 . . ?
C67 C26 H26C 109.6 2 . ?
C25 C26 H26C 109.6 . . ?
H26B C26 H26C 108.2 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 O7 124.7(6) . . ?
C29 C28 C33 123.1(6) . . ?
O7 C28 C33 112.2(6) . . ?
C28 C29 C30 118.1(6) . . ?
C28 C29 H29A 121.0 . . ?
C30 C29 H29A 121.0 . . ?
C31 C30 C29 120.8(7) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 121.7(7) . . ?
C30 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
C31 C32 C33 118.5(6) . . ?
C31 C32 C34 117.7(6) . . ?
C33 C32 C34 123.8(6) . . ?
O8 C33 C28 118.1(5) . . ?
O8 C33 C32 124.0(6) . . ?
C28 C33 C32 117.8(6) . . ?
O8 C33 Yb2 35.5(2) . . ?
C28 C33 Yb2 85.1(4) . . ?
C32 C33 Yb2 153.5(4) . . ?
N4 C34 C32 128.9(6) . . ?
N4 C34 H34A 115.5 . . ?
C32 C34 H34A 115.5 . . ?
N4 C35 C58 111.3(5) . 2 ?
N4 C35 H35B 109.4 . . ?
C58 C35 H35B 109.4 2 . ?
N4 C35 H35C 109.4 . . ?
C58 C35 H35C 109.4 2 . ?
H35B C35 H35C 108.0 . . ?
O9 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O9 124.1(7) . . ?
C38 C37 C42 121.5(8) . . ?
O9 C37 C42 114.3(6) . . ?
C37 C38 C39 119.5(8) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 121.3(8) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C39 C40 C41 119.9(8) . . ?
C39 C40 H40A 120.1 . . ?
C41 C40 H40A 120.1 . . ?
C40 C41 C42 120.4(7) . . ?
C40 C41 C43 114.8(7) . . ?
C42 C41 C43 124.6(6) . . ?
O10 C42 C41 125.2(6) . . ?
O10 C42 C37 117.4(6) . . ?
C41 C42 C37 117.4(6) . . ?
N5 C43 C41 128.8(6) . . ?
N5 C43 H43A 115.6 . . ?
C41 C43 H43A 115.6 . . ?
C45 C44 N5 111.4(7) . . ?
C45 C44 H44A 109.3 . . ?
N5 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
N5 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 132.5(10) . . ?
C44 C45 C46' 97.8(8) . . ?
C46 C45 C46' 40.6(7) . . ?
C44 C45 H45B 104.1 . . ?
C46 C45 H45B 104.1 . . ?
C46' C45 H45B 98.6 . . ?
C44 C45 H45C 104.1 . . ?
C46 C45 H45C 104.1 . . ?
C46' C45 H45C 142.0 . . ?
H45B C45 H45C 105.5 . . ?
C46 C46 C45 129(2) 2 . ?
C46 C46 H46A 105.2 2 . ?
C45 C46 H46A 105.2 . . ?
C46 C46 H46B 105.2 2 . ?
C45 C46 H46B 105.2 . . ?
H46A C46 H46B 105.9 . . ?
C46' C46' C45 138.4(18) 2 . ?
C46' C46' H46C 102.5 2 . ?
C45 C46' H46C 102.5 . . ?
C46' C46' H46D 102.5 2 . ?
C45 C46' H46D 102.5 . . ?
H46C C46' H46D 104.9 . . ?
C48 C47 O11 123.9(6) . . ?
C48 C47 C52 121.8(6) . . ?
O11 C47 C52 114.3(5) . . ?
C47 C48 C49 119.9(6) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C50 C49 C48 120.2(6) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C49 C50 C51 120.5(7) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C50 C51 C52 119.7(6) . . ?
C50 C51 C53 117.1(6) . . ?
C52 C51 C53 123.2(6) . . ?
O12 C52 C47 118.9(5) . . ?
O12 C52 C51 123.2(5) . . ?
C47 C52 C51 117.9(5) . . ?
N6 C53 C51 128.3(6) . . ?
N6 C53 H53A 115.8 . . ?
C51 C53 H53A 115.8 . . ?
N6 C54 C55 111.4(5) . . ?
N6 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
N6 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C54 C55 C56 112.0(5) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C55 112.6(5) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 114.3(5) . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C35 110.9(5) . 2 ?
C57 C58 H58B 109.5 . . ?
C35 C58 H58B 109.5 2 . ?
C57 C58 H58C 109.5 . . ?
C35 C58 H58C 109.5 2 . ?
H58B C58 H58C 108.0 . . ?
O13 C59 H59A 109.5 . . ?
O13 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O13 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 O13 124.3(6) . . ?
C61 C60 C65 122.8(6) . . ?
O13 C60 C65 112.9(5) . . ?
C60 C61 C62 118.5(6) . . ?
C60 C61 H61A 120.8 . . ?
C62 C61 H61A 120.8 . . ?
C63 C62 C61 120.7(6) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C62 C63 C64 120.8(6) . . ?
C62 C63 H63A 119.6 . . ?
C64 C63 H63A 119.6 . . ?
C63 C64 C65 119.3(6) . . ?
C63 C64 C66 116.2(6) . . ?
C65 C64 C66 124.5(5) . . ?
O14 C65 C60 118.5(5) . . ?
O14 C65 C64 123.5(5) . . ?
C60 C65 C64 117.9(5) . . ?
O14 C65 Yb3 35.0(2) . . ?
C60 C65 Yb3 85.5(4) . . ?
C64 C65 Yb3 152.5(4) . . ?
N7 C66 C64 128.0(6) . . ?
N7 C66 H66A 116.0 . . ?
C64 C66 H66A 116.0 . . ?
N7 C67 C26 110.2(5) . 2 ?
N7 C67 H67B 109.6 . . ?
C26 C67 H67B 109.6 2 . ?
N7 C67 H67C 109.6 . . ?
C26 C67 H67C 109.6 2 . ?
H67B C67 H67C 108.1 . . ?
O15 C68 H68A 109.5 . . ?
O15 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O15 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 O15 124.5(5) . . ?
C70 C69 C74 121.8(6) . . ?
O15 C69 C74 113.7(5) . . ?
C69 C70 C71 121.6(6) . . ?
C69 C70 H70A 119.2 . . ?
C71 C70 H70A 119.2 . . ?
C72 C71 C70 118.4(6) . . ?
C72 C71 H71A 120.8 . . ?
C70 C71 H71A 120.8 . . ?
C71 C72 C73 121.3(6) . . ?
C71 C72 H72A 119.4 . . ?
C73 C72 H72A 119.4 . . ?
C72 C73 C74 120.2(5) . . ?
C72 C73 C75 115.0(6) . . ?
C74 C73 C75 124.6(5) . . ?
O16 C74 C73 124.7(5) . . ?
O16 C74 C69 118.5(5) . . ?
C73 C74 C69 116.7(5) . . ?
N8 C75 C73 128.7(6) . . ?
N8 C75 H75A 115.6 . . ?
C73 C75 H75A 115.6 . . ?
N8 C76 C13 109.9(5) . 2 ?
N8 C76 H76B 109.7 . . ?
C13 C76 H76B 109.7 2 . ?
N8 C76 H76C 109.7 . . ?
C13 C76 H76C 109.7 2 . ?
H76B C76 H76C 108.2 . . ?
O17 C77 H77A 109.5 . . ?
O17 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O17 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 O17 124.2(6) . . ?
C79 C78 C83 122.3(5) . . ?
O17 C78 C83 113.5(5) . . ?
C78 C79 C80 119.3(6) . . ?
C78 C79 H79A 120.3 . . ?
C80 C79 H79A 120.3 . . ?
C81 C80 C79 120.0(6) . . ?
C81 C80 H80A 120.0 . . ?
C79 C80 H80A 120.0 . . ?
C80 C81 C82 120.8(6) . . ?
C80 C81 H81A 119.6 . . ?
C82 C81 H81A 119.6 . . ?
C83 C82 C81 120.2(6) . . ?
C83 C82 C84 123.0(5) . . ?
C81 C82 C84 116.8(5) . . ?
O18 C83 C82 123.3(5) . . ?
O18 C83 C78 119.4(5) . . ?
C82 C83 C78 117.3(5) . . ?
N9 C84 C82 128.0(5) . . ?
N9 C84 H84A 116.0 . . ?
C82 C84 H84A 116.0 . . ?
N9 C85 C86 111.6(5) . . ?
N9 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
N9 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C87 C86 C85 113.0(5) . . ?
C87 C86 H86A 109.0 . . ?
C85 C86 H86A 109.0 . . ?
C87 C86 H86B 109.0 . . ?
C85 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C86 C87 C88 112.8(5) . . ?
C86 C87 H87A 109.0 . . ?
C88 C87 H87A 109.0 . . ?
C86 C87 H87B 109.0 . . ?
C88 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
C87 C88 C89 113.0(5) . . ?
C87 C88 H88A 109.0 . . ?
C89 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
C89 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C98 C89 C88 111.6(5) 2 . ?
C98 C89 H89B 109.3 2 . ?
C88 C89 H89B 109.3 . . ?
C98 C89 H89C 109.3 2 . ?
C88 C89 H89C 109.3 . . ?
H89B C89 H89C 108.0 . . ?
O1 C90 H90A 109.5 . . ?
O1 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O1 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 O1 124.8(5) . . ?
C92 C91 C96 122.4(5) . . ?
O1 C91 C96 112.8(4) . . ?
C91 C92 C93 119.8(6) . . ?
C91 C92 H92A 120.1 . . ?
C93 C92 H92A 120.1 . . ?
C94 C93 C92 118.4(5) . . ?
C94 C93 H93A 120.8 . . ?
C92 C93 H93A 120.8 . . ?
C93 C94 C95 123.6(6) . . ?
C93 C94 H94A 118.2 . . ?
C95 C94 H94A 118.2 . . ?
C96 C95 C94 117.7(5) . . ?
C96 C95 C97 125.2(5) . . ?
C94 C95 C97 117.0(5) . . ?
O2 C96 C95 125.0(5) . . ?
O2 C96 C91 116.8(5) . . ?
C95 C96 C91 118.2(5) . . ?
O2 C96 Yb1 35.1(2) . . ?
C95 C96 Yb1 155.6(4) . . ?
C91 C96 Yb1 83.5(3) . . ?
N1 C97 C95 129.5(5) . . ?
N1 C97 H97A 115.3 . . ?
C95 C97 H97A 115.3 . . ?
N1 C98 C89 108.7(5) . 2 ?
N1 C98 H98B 109.9 . . ?
C89 C98 H98B 109.9 2 . ?
N1 C98 H98C 109.9 . . ?
C89 C98 H98C 109.9 2 . ?
H98B C98 H98C 108.3 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O21 C100 O22 118.9(7) . . ?
O21 C100 C99 123.4(7) . . ?
O22 C100 C99 117.6(6) . . ?
O21 C100 Cd2 62.3(4) . . ?
O22 C100 Cd2 56.9(4) . . ?
C99 C100 Cd2 171.4(5) . . ?
C102 C101 H10C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O28 C102 O27 122.0(6) . . ?
O28 C102 C101 119.0(6) . . ?
O27 C102 C101 119.0(6) . . ?
C104 C103 H10F 109.5 . . ?
C104 C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C104 C103 H10H 109.5 . . ?
H10F C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
O25 C104 O26 119.9(5) . . ?
O25 C104 C103 121.9(6) . . ?
O26 C104 C103 118.1(5) . . ?
C106 C105 H10I 109.5 . . ?
C106 C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C106 C105 H10K 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
O29 C106 O30 125.4(5) . . ?
O29 C106 C105 117.2(5) . . ?
O30 C106 C105 117.3(5) . . ?
C108 C107 H10L 109.5 . . ?
C108 C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
C108 C107 H10N 109.5 . . ?
H10L C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
O31 C108 O32 120.8(6) . . ?
O31 C108 C107 122.2(6) . . ?
O32 C108 C107 117.0(6) . . ?
O31 C108 Cd5 68.5(3) . . ?
O32 C108 Cd5 52.3(3) . . ?
C107 C108 Cd5 169.2(5) . . ?
C110 C109 H10O 109.5 . . ?
C110 C109 H10P 109.5 . . ?
H10O C109 H10P 109.5 . . ?
C110 C109 H10Q 109.5 . . ?
H10O C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
O33 C110 O34 119.5(5) . . ?
O33 C110 C109 121.9(6) . . ?
O34 C110 C109 118.5(6) . . ?
C112 C111 H11C 109.5 . . ?
C112 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C112 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
O36 C112 O35 124.6(6) . . ?
O36 C112 C111 119.4(6) . . ?
O35 C112 C111 115.9(7) . . ?
C114 C113 H11F 109.5 . . ?
C114 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C114 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
O37 C114 O38 126.1(5) . . ?
O37 C114 C113 116.9(5) . . ?
O38 C114 C113 117.0(5) . . ?
C116 C115 H11I 109.5 . . ?
C116 C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C116 C115 H11K 109.5 . . ?
H11I C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
O39 C116 O40 124.6(7) . . ?
O39 C116 C115 119.3(6) . . ?
O40 C116 C115 116.1(7) . . ?
C118 C117 H11L 109.5 . . ?
C118 C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
C118 C117 H11N 109.5 . . ?
H11L C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
O42 C118 O41 120.1(5) . . ?
O42 C118 C117 119.1(5) . . ?
O41 C118 C117 120.7(5) . . ?
O42 C118 Cd8 56.6(3) . . ?
O41 C118 Cd8 63.5(3) . . ?
C117 C118 Cd8 175.2(4) . . ?
C120 C119 H11O 109.5 . . ?
C120 C119 H11P 109.5 . . ?
H11O C119 H11P 109.5 . . ?
C120 C119 H11Q 109.5 . . ?
H11O C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
O46 C120 O45 123.9(5) . . ?
O46 C120 C119 119.7(5) . . ?
O45 C120 C119 116.3(5) . . ?
C122 C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
O43 C122 O44 119.0(5) . . ?
O43 C122 C121 121.9(5) . . ?
O44 C122 C121 118.9(5) . . ?
C124 C123 H12F 109.5 . . ?
C124 C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C124 C123 H12H 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
O23 C124 O24 120.7(6) . . ?
O23 C124 C123 122.2(7) . . ?
O24 C124 C123 117.0(7) . . ?
C126 C125 H12I 109.5 . . ?
C126 C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
C126 C125 H12K 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
O20 C126 O19 124.7(5) . . ?
O20 C126 C125 118.6(5) . . ?
O19 C126 C125 116.6(5) . . ?
O11 C127 H12L 109.5 . . ?
O11 C127 H12N 109.5 . . ?
H12L C127 H12N 109.5 . . ?
O11 C127 H12O 109.5 . . ?
H12L C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.424
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.137
