# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_YbMe2OiPr
_database_code_depnum_ccdc_archive 'CCDC 1844088'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H82 N4 O6 Yb2'
_chemical_formula_weight         1361.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   24.3739(4)
_cell_length_b                   11.55720(10)
_cell_length_c                   24.3550(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.374(2)
_cell_angle_gamma                90
_cell_volume                     5918.98(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23505
_cell_measurement_theta_min      4.0570
_cell_measurement_theta_max      73.0350

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.110
_shelx_estimated_absorpt_T_min   0.262
_shelx_estimated_absorpt_T_max   0.375
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            10339
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.183
_diffrn_reflns_theta_max         73.092
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10339
_reflns_number_gt                9414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_twin_special_details            
;
Component 2 rotated by 0.8827° 
 around [0.57 0.06 -0.82] (reciprocal) or [0.26 0.36 -0.90] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+7.4484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10339
_refine_ls_number_parameters     368
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_restrained_S_all      1.273
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.92792(2) 0.04140(2) 1.00222(2) 0.02000(12) Uani 1 1 d . . . . .
O1 O 0.89661(15) 0.1690(3) 0.93047(15) 0.0279(7) Uani 1 1 d . . . . .
O2 O 1.02974(14) 0.0919(2) 1.03315(14) 0.0215(6) Uani 1 1 d . . . . .
O3 O 0.84870(16) -0.0552(3) 0.97633(17) 0.0305(7) Uani 1 1 d . . . . .
N1 N 0.89857(16) 0.1971(3) 1.05394(16) 0.0203(7) Uani 1 1 d . . . . .
N2 N 0.98446(16) -0.0008(3) 1.12044(17) 0.0218(7) Uani 1 1 d . . . . .
C1 C 0.8596(2) 0.2612(4) 0.9139(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.8189(2) 0.2891(4) 0.8487(2) 0.0272(9) Uani 1 1 d . . . . .
C3 C 0.7798(2) 0.3854(4) 0.8326(2) 0.0275(9) Uani 1 1 d . . . . .
H3 H 0.7520 0.4025 0.7888 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7797(2) 0.4580(3) 0.8781(2) 0.0258(10) Uani 1 1 d . . . . .
C5 C 0.8195(2) 0.4306(4) 0.9413(2) 0.0255(9) Uani 1 1 d . . . . .
H5 H 0.8196 0.4786 0.9730 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8597(2) 0.3344(4) 0.9601(2) 0.0247(9) Uani 1 1 d . . . . .
C7 C 0.8202(2) 0.2146(5) 0.7989(2) 0.0348(11) Uani 1 1 d . . . . .
H7A H 0.8611 0.2245 0.8007 0.052 Uiso 1 1 calc R U . . .
H7B H 0.7856 0.2375 0.7567 0.052 Uiso 1 1 calc R U . . .
H7C H 0.8149 0.1333 0.8067 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7398(2) 0.5666(4) 0.8587(3) 0.0329(11) Uani 1 1 d . . . . .
H8A H 0.7642 0.6309 0.8554 0.049 Uiso 1 1 calc R U . . .
H8B H 0.7280 0.5850 0.8907 0.049 Uiso 1 1 calc R U . . .
H8C H 0.7012 0.5543 0.8174 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9067(2) 0.3122(4) 1.0293(2) 0.0230(8) Uani 1 1 d . . . . .
H9A H 0.9028 0.3748 1.0549 0.028 Uiso 1 1 calc R U . . .
H9B H 0.9502 0.3161 1.0359 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8338(2) 0.1894(4) 1.0455(2) 0.0257(9) Uani 1 1 d . . . . .
H10A H 0.8224 0.1076 1.0469 0.031 Uiso 1 1 calc R U . . .
H10B H 0.8020 0.2229 1.0040 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8356(2) 0.2580(4) 1.1005(2) 0.0296(10) Uani 1 1 d . . . . .
H11A H 0.8114 0.2172 1.1173 0.036 Uiso 1 1 calc R U . . .
H11B H 0.8171 0.3361 1.0861 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9068(2) 0.2662(4) 1.1520(2) 0.0257(9) Uani 1 1 d . . . . .
H12A H 0.9210 0.3479 1.1598 0.031 Uiso 1 1 calc R U . . .
H12B H 0.9146 0.2315 1.1925 0.031 Uiso 1 1 calc R U . . .
C13 C 0.94226(19) 0.1979(3) 1.12470(19) 0.0205(8) Uani 1 1 d . . . . .
H13 H 0.9816 0.2415 1.1345 0.025 Uiso 1 1 calc R U . . .
C14 C 0.9618(2) 0.0762(4) 1.1547(2) 0.0211(8) Uani 1 1 d . . . . .
H14 H 0.9987 0.0873 1.1987 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9119(2) 0.0043(5) 1.1613(3) 0.0316(10) Uani 1 1 d . . . . .
H15A H 0.9266 -0.0109 1.2067 0.038 Uiso 1 1 calc R U . . .
H15B H 0.8708 0.0458 1.1421 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9050(3) -0.1079(5) 1.1263(3) 0.0478(14) Uani 1 1 d . . . . .
H16A H 0.8975 -0.1736 1.1477 0.057 Uiso 1 1 calc R U . . .
H16B H 0.8694 -0.1034 1.0818 0.057 Uiso 1 1 calc R U . . .
C17 C 0.9668(2) -0.1210(4) 1.1285(2) 0.0315(10) Uani 1 1 d . . . . .
H17A H 0.9622 -0.1719 1.0938 0.038 Uiso 1 1 calc R U . . .
H17B H 0.9994 -0.1540 1.1698 0.038 Uiso 1 1 calc R U . . .
C18 C 1.0551(2) 0.0043(4) 1.1496(2) 0.0244(9) Uani 1 1 d . . . . .
H18A H 1.0684 -0.0535 1.1287 0.029 Uiso 1 1 calc R U . . .
H18B H 1.0754 -0.0163 1.1953 0.029 Uiso 1 1 calc R U . . .
C19 C 1.07769(19) 0.1215(4) 1.1436(2) 0.0244(9) Uani 1 1 d . . . . .
C20 C 1.1119(2) 0.1927(4) 1.1973(2) 0.0287(9) Uani 1 1 d . . . . .
H20 H 1.1240 0.1634 1.2383 0.034 Uiso 1 1 calc R U . . .
C21 C 1.1284(2) 0.3047(5) 1.1914(2) 0.0323(10) Uani 1 1 d . . . . .
C22 C 1.1103(2) 0.3453(4) 1.1311(2) 0.0304(10) Uani 1 1 d . . . . .
H22 H 1.1205 0.4227 1.1266 0.037 Uiso 1 1 calc R U . . .
C23 C 1.0775(2) 0.2768(4) 1.0765(2) 0.0262(9) Uani 1 1 d . . . . .
C24 C 1.06211(18) 0.1632(4) 1.0839(2) 0.0216(8) Uani 1 1 d . . . . .
C25 C 1.1645(3) 0.3798(5) 1.2502(3) 0.0432(13) Uani 1 1 d . . . . .
H25A H 1.1352 0.4077 1.2638 0.065 Uiso 1 1 calc R U . . .
H25B H 1.1832 0.4459 1.2404 0.065 Uiso 1 1 calc R U . . .
H25C H 1.1984 0.3342 1.2846 0.065 Uiso 1 1 calc R U . . .
C26 C 1.0589(2) 0.3215(4) 1.0112(2) 0.0314(10) Uani 1 1 d . . . . .
H26A H 1.0636 0.4059 1.0128 0.047 Uiso 1 1 calc R U . . .
H26B H 1.0145 0.3010 0.9812 0.047 Uiso 1 1 calc R U . . .
H26C H 1.0864 0.2868 0.9972 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7950(2) -0.1214(4) 0.9384(2) 0.0323(10) Uani 1 1 d . . . . .
H27 H 0.8079 -0.2047 0.9451 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7681(3) -0.0937(6) 0.8688(3) 0.0473(14) Uani 1 1 d . . . . .
H28A H 0.7560 -0.0118 0.8613 0.071 Uiso 1 1 calc R U . . .
H28B H 0.7306 -0.1418 0.8430 0.071 Uiso 1 1 calc R U . . .
H28C H 0.8003 -0.1093 0.8570 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7459(3) -0.1042(6) 0.9580(3) 0.0491(14) Uani 1 1 d . . . . .
H29A H 0.7649 -0.1210 1.0035 0.074 Uiso 1 1 calc R U . . .
H29B H 0.7099 -0.1564 0.9334 0.074 Uiso 1 1 calc R U . . .
H29C H 0.7310 -0.0239 0.9498 0.074 Uiso 1 1 calc R U . . .
C30 C 0.9437(5) 0.5884(7) 1.2166(7) 0.090(3) Uani 1 1 d D . . . .
C31 C 0.9483(10) 0.5896(13) 1.1607(10) 0.106(8) Uani 0.5 1 d D . P . .
C32 C 1.0094(8) 0.5834(9) 1.1668(8) 0.119(5) Uani 1 1 d D . . . .
C33 C 1.0625(11) 0.5985(18) 1.2288(8) 0.159(18) Uani 0.5 1 d D . P . .
C34 C 1.0065(6) 0.5848(10) 1.2267(9) 0.080(6) Uani 0.5 1 d . . P . .


_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 O3 2.035(3) . ?
Yb1 O1 2.112(3) . ?
Yb1 O2 2.254(3) 5_757 ?
Yb1 O2 2.275(3) . ?
Yb1 N1 2.499(4) . ?
Yb1 N2 2.533(4) . ?
Yb1 C24 3.171(4) . ?
Yb1 C1 3.199(4) . ?
Yb1 Yb1 3.6959(4) 5_757 ?
O1 C1 1.321(5) . ?
O2 C24 1.358(5) . ?
O2 Yb1 2.254(3) 5_757 ?
O3 C27 1.390(5) . ?
N1 C10 1.488(5) . ?
N1 C13 1.499(5) . ?
N1 C9 1.513(5) . ?
N2 C18 1.494(5) . ?
N2 C17 1.496(6) . ?
N2 C14 1.504(5) . ?
C1 C6 1.407(6) . ?
C1 C2 1.419(6) . ?
C2 C3 1.388(6) . ?
C2 C7 1.502(7) . ?
C3 C4 1.390(7) . ?
C4 C5 1.379(7) . ?
C4 C8 1.510(6) . ?
C5 C6 1.396(6) . ?
C6 C9 1.506(6) . ?
C10 C11 1.538(6) . ?
C11 C12 1.548(6) . ?
C12 C13 1.547(6) . ?
C13 C14 1.544(6) . ?
C14 C15 1.546(6) . ?
C15 C16 1.514(8) . ?
C16 C17 1.486(8) . ?
C18 C19 1.497(7) . ?
C19 C24 1.391(6) . ?
C19 C20 1.407(6) . ?
C20 C21 1.384(7) . ?
C21 C22 1.384(8) . ?
C21 C25 1.518(6) . ?
C22 C23 1.400(6) . ?
C23 C24 1.402(6) . ?
C23 C26 1.507(7) . ?
C27 C29 1.509(8) . ?
C27 C28 1.511(8) . ?
C30 C34 1.30(2) 2_757 ?
C30 C33 1.418(10) 2_757 ?
C30 C34 1.422(10) . ?
C30 C31 1.422(10) . ?
C31 C32 1.421(10) . ?
C31 C34 1.51(3) . ?
C32 C33 1.417(10) . ?
C32 C34 1.50(2) . ?
C33 C34 1.35(3) . ?
C33 C30 1.418(10) 2_757 ?
C34 C30 1.30(2) 2_757 ?
C34 C34 1.32(4) 2_757 ?

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
O3 Yb1 O1 103.72(14) . . ?
O3 Yb1 O2 93.03(13) . 5_757 ?
O1 Yb1 O2 101.80(12) . 5_757 ?
O3 Yb1 O2 161.54(13) . . ?
O1 Yb1 O2 88.41(12) . . ?
O2 Yb1 O2 70.61(12) 5_757 . ?
O3 Yb1 N1 94.73(13) . . ?
O1 Yb1 N1 80.73(12) . . ?
O2 Yb1 N1 171.02(11) 5_757 . ?
O2 Yb1 N1 101.01(10) . . ?
O3 Yb1 N2 97.60(13) . . ?
O1 Yb1 N2 146.76(12) . . ?
O2 Yb1 N2 102.22(11) 5_757 . ?
O2 Yb1 N2 78.33(11) . . ?
N1 Yb1 N2 72.28(12) . . ?
O3 Yb1 C24 162.56(14) . . ?
O1 Yb1 C24 92.05(12) . . ?
O2 Yb1 C24 90.96(10) 5_757 . ?
O2 Yb1 C24 21.90(11) . . ?
N1 Yb1 C24 80.31(11) . . ?
N2 Yb1 C24 64.96(12) . . ?
O3 Yb1 C1 97.91(13) . . ?
O1 Yb1 C1 16.61(12) . . ?
O2 Yb1 C1 117.96(11) 5_757 . ?
O2 Yb1 C1 97.39(11) . . ?
N1 Yb1 C1 65.36(11) . . ?
N2 Yb1 C1 135.78(12) . . ?
C24 Yb1 C1 95.18(11) . . ?
O3 Yb1 Yb1 128.03(10) . 5_757 ?
O1 Yb1 Yb1 96.18(9) . 5_757 ?
O2 Yb1 Yb1 35.50(7) 5_757 5_757 ?
O2 Yb1 Yb1 35.11(7) . 5_757 ?
N1 Yb1 Yb1 136.04(8) . 5_757 ?
N2 Yb1 Yb1 90.26(8) . 5_757 ?
C24 Yb1 Yb1 55.87(7) . 5_757 ?
C1 Yb1 Yb1 111.41(8) . 5_757 ?
C1 O1 Yb1 136.2(3) . . ?
C24 O2 Yb1 126.5(2) . 5_757 ?
C24 O2 Yb1 119.4(2) . . ?
Yb1 O2 Yb1 109.39(11) 5_757 . ?
C27 O3 Yb1 159.3(4) . . ?
C10 N1 C13 104.3(3) . . ?
C10 N1 C9 109.9(3) . . ?
C13 N1 C9 106.9(3) . . ?
C10 N1 Yb1 116.2(2) . . ?
C13 N1 Yb1 111.5(2) . . ?
C9 N1 Yb1 107.8(2) . . ?
C18 N2 C17 108.3(4) . . ?
C18 N2 C14 111.7(3) . . ?
C17 N2 C14 105.4(3) . . ?
C18 N2 Yb1 111.5(3) . . ?
C17 N2 Yb1 107.5(3) . . ?
C14 N2 Yb1 112.0(2) . . ?
O1 C1 C6 121.1(4) . . ?
O1 C1 C2 120.5(4) . . ?
C6 C1 C2 118.4(4) . . ?
O1 C1 Yb1 27.2(2) . . ?
C6 C1 Yb1 98.6(3) . . ?
C2 C1 Yb1 139.8(3) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C7 121.5(4) . . ?
C1 C2 C7 119.1(4) . . ?
C2 C3 C4 122.4(4) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C8 121.2(5) . . ?
C3 C4 C8 120.8(5) . . ?
C4 C5 C6 122.0(4) . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C9 120.9(4) . . ?
C1 C6 C9 119.0(4) . . ?
C6 C9 N1 114.5(3) . . ?
N1 C10 C11 106.8(3) . . ?
C10 C11 C12 105.3(3) . . ?
C13 C12 C11 105.2(3) . . ?
N1 C13 C14 114.1(3) . . ?
N1 C13 C12 105.7(3) . . ?
C14 C13 C12 111.5(3) . . ?
N2 C14 C13 112.8(3) . . ?
N2 C14 C15 105.5(4) . . ?
C13 C14 C15 118.0(4) . . ?
C16 C15 C14 105.8(4) . . ?
C17 C16 C15 104.1(4) . . ?
C16 C17 N2 104.8(4) . . ?
N2 C18 C19 112.5(4) . . ?
C24 C19 C20 119.3(4) . . ?
C24 C19 C18 119.7(4) . . ?
C20 C19 C18 120.9(4) . . ?
C21 C20 C19 121.1(5) . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 C25 119.8(5) . . ?
C22 C21 C25 122.0(5) . . ?
C21 C22 C23 122.6(5) . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 C26 122.0(4) . . ?
C24 C23 C26 120.0(4) . . ?
O2 C24 C19 117.9(4) . . ?
O2 C24 C23 121.4(4) . . ?
C19 C24 C23 120.6(4) . . ?
O2 C24 Yb1 38.67(17) . . ?
C19 C24 Yb1 98.7(3) . . ?
C23 C24 Yb1 126.4(3) . . ?
O3 C27 C29 110.3(4) . . ?
O3 C27 C28 110.9(4) . . ?
C29 C27 C28 111.3(5) . . ?
C34 C30 C33 59.4(13) 2_757 2_757 ?
C34 C30 C34 58.0(16) 2_757 . ?
C33 C30 C34 117.2(15) 2_757 . ?
C34 C30 C31 122.3(18) 2_757 . ?
C33 C30 C31 174.5(12) 2_757 . ?
C34 C30 C31 64.3(12) . . ?
C32 C31 C30 119.0(16) . . ?
C32 C31 C34 61.2(13) . . ?
C30 C31 C34 57.8(7) . . ?
C33 C32 C31 116.8(16) . . ?
C33 C32 C34 55.1(12) . . ?
C31 C32 C34 62.5(13) . . ?
C34 C33 C32 65.4(13) . . ?
C34 C33 C30 55.9(12) . 2_757 ?
C32 C33 C30 121.0(18) . 2_757 ?
C30 C34 C34 65.7(14) 2_757 2_757 ?
C30 C34 C33 64.7(9) 2_757 . ?
C34 C34 C33 130.0(18) 2_757 . ?
C30 C34 C30 121.9(16) 2_757 . ?
C34 C34 C30 56.3(10) 2_757 . ?
C33 C34 C30 169.3(15) . . ?
C30 C34 C32 123.9(15) 2_757 . ?
C34 C34 C32 170.4(18) 2_757 . ?
C33 C34 C32 59.5(9) . . ?
C30 C34 C32 114.2(13) . . ?
C30 C34 C31 176.1(12) 2_757 . ?
C34 C34 C31 114.2(14) 2_757 . ?
C33 C34 C31 115.0(14) . . ?
C30 C34 C31 57.9(6) . . ?
C32 C34 C31 56.3(8) . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.306

####################################################################### 
# 
# 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_NdtBu2OiPr
_database_code_depnum_ccdc_archive 'CCDC 1844090'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H162 N4 Nd2 O6'
_chemical_formula_weight         1924.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.3846(5)
_cell_length_b                   24.2686(6)
_cell_length_c                   10.9610(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.970(2)
_cell_angle_gamma                90
_cell_volume                     5118.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9312
_cell_measurement_theta_min      2.9150
_cell_measurement_theta_max      72.0590

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    8.054
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            10771
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10771
_reflns_number_gt                8089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
The crystal was twinned ca. 26% about the 0, 0, 1.
Two molecules of toluene were present in the asymmetric unit,
one was modelled over two sites in a 55:45 ratio and restraints
were necessary to afford reasonable ADP.   
;
_twin_special_details            
;
Component 2 rotated by -179.6594° 
 around [-0.21 -0.00 0.98] (reciprocal) or [0.00 -0.00 1.00] (direct)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10771
_refine_ls_number_parameters     607
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.40122(2) 0.48683(2) 0.95606(3) 0.02015(9) Uani 1 1 d . . . . .
O3 O 0.4865(2) 0.51833(18) 1.1094(3) 0.0264(9) Uani 1 1 d . . . . .
O1 O 0.3116(2) 0.52145(18) 1.0466(4) 0.0287(9) Uani 1 1 d . . . . .
O2 O 0.3807(2) 0.40057(16) 0.9929(4) 0.0277(9) Uani 1 1 d . . . . .
C12 C 0.3042(3) 0.4874(3) 0.6557(5) 0.0275(12) Uani 1 1 d . . . . .
H18 H 0.2587 0.4755 0.6107 0.033 Uiso 1 1 calc R U . . .
N2 N 0.3258(2) 0.4439(2) 0.7472(4) 0.0251(10) Uani 1 1 d . . . . .
C11 C 0.4007(3) 0.5895(3) 0.7353(6) 0.0318(13) Uani 1 1 d . . . . .
H12A H 0.4342 0.5618 0.7119 0.038 Uiso 1 1 calc R U . . .
H12B H 0.4268 0.6185 0.7848 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1914(3) 0.5420(3) 1.0706(6) 0.0287(13) Uani 1 1 d . . . . .
C20 C 0.2962(3) 0.2665(2) 0.9822(6) 0.0268(12) Uani 1 1 d . . . . .
H23 H 0.3022 0.2310 1.0187 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1127(3) 0.2486(3) 0.8794(6) 0.0388(16) Uani 1 1 d . . . . .
H32A H 0.1007 0.2829 0.8348 0.058 Uiso 1 1 calc R U . . .
H32B H 0.1126 0.2548 0.9677 0.058 Uiso 1 1 calc R U . . .
H32C H 0.0786 0.2201 0.8515 0.058 Uiso 1 1 calc R U . . .
N1 N 0.3491(2) 0.5629(2) 0.8076(5) 0.0251(10) Uani 1 1 d . . . . .
C8 C 0.2920(3) 0.5443(3) 0.7128(5) 0.0288(13) Uani 1 1 d . . . . .
H5AA H 0.2477 0.5429 0.7509 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1117(4) 0.4916(3) 1.2007(7) 0.0438(17) Uani 1 1 d . . . . .
H42A H 0.0779 0.4913 1.1267 0.066 Uiso 1 1 calc R U . . .
H42B H 0.1027 0.5232 1.2522 0.066 Uiso 1 1 calc R U . . .
H42C H 0.1076 0.4574 1.2469 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3580(3) 0.4832(3) 0.5643(5) 0.0332(14) Uani 1 1 d . . . . .
H4AA H 0.3399 0.4995 0.4839 0.040 Uiso 1 1 calc R U . . .
H4AB H 0.4017 0.5022 0.5963 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2547(3) 0.5520(2) 1.0203(5) 0.0231(12) Uani 1 1 d . . . . .
C39 C 0.4829(3) 0.5438(3) 1.2256(6) 0.0342(14) Uani 1 1 d . . . . .
H37 H 0.5312 0.5479 1.2685 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1993(3) 0.6294(3) 0.9046(7) 0.0338(14) Uani 1 1 d . . . . .
H1AA H 0.2030 0.6592 0.8496 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1845(3) 0.4960(3) 1.1642(6) 0.0334(14) Uani 1 1 d . . . . .
C4 C 0.1368(3) 0.6205(3) 0.9506(7) 0.0368(15) Uani 1 1 d . . . . .
C41 C 0.4411(5) 0.5086(4) 1.3053(7) 0.058(2) Uani 1 1 d . . . . .
H36A H 0.4610 0.4715 1.3129 0.087 Uiso 1 1 calc R U . . .
H36B H 0.3928 0.5065 1.2672 0.087 Uiso 1 1 calc R U . . .
H36C H 0.4427 0.5253 1.3870 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3359(3) 0.3599(2) 0.9636(5) 0.0254(12) Uani 1 1 d . . . . .
C21 C 0.3454(3) 0.3069(3) 1.0193(5) 0.0268(13) Uani 1 1 d . . . . .
C9 C 0.2863(4) 0.5908(3) 0.6149(6) 0.0367(15) Uani 1 1 d . . . . .
H10A H 0.2705 0.5757 0.5323 0.044 Uiso 1 1 calc R U . . .
H10B H 0.2530 0.6194 0.6347 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2312(3) 0.3272(3) 0.8421(5) 0.0257(12) Uani 1 1 d . . . . .
H21 H 0.1926 0.3343 0.7822 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1351(3) 0.5772(3) 1.0320(6) 0.0325(14) Uani 1 1 d . . . . .
H5 H 0.0926 0.5706 1.0645 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2673(3) 0.4248(2) 0.8128(6) 0.0260(12) Uani 1 1 d . . . . .
H19A H 0.2247 0.4230 0.7533 0.031 Uiso 1 1 calc R U . . .
H19B H 0.2593 0.4525 0.8759 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2785(3) 0.3690(3) 0.8750(5) 0.0264(12) Uani 1 1 d . . . . .
C1 C 0.3237(3) 0.6077(2) 0.8853(6) 0.0269(12) Uani 1 1 d . . . . .
H8A H 0.3602 0.6152 0.9546 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3174 0.6417 0.8352 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2389(3) 0.2750(2) 0.8947(5) 0.0256(13) Uani 1 1 d . . . . .
C2 C 0.2572(3) 0.5958(2) 0.9366(6) 0.0263(12) Uani 1 1 d . . . . .
C15 C 0.3489(3) 0.3973(3) 0.6729(6) 0.0318(14) Uani 1 1 d . . . . .
H15A H 0.3108 0.3703 0.6544 0.038 Uiso 1 1 calc R U . . .
H15B H 0.3892 0.3782 0.7186 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3691(4) 0.4224(3) 0.5534(6) 0.0352(15) Uani 1 1 d . . . . .
H16A H 0.4183 0.4143 0.5446 0.042 Uiso 1 1 calc R U . . .
H16B H 0.3395 0.4073 0.4811 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4076(3) 0.2955(3) 1.1170(6) 0.0343(14) Uani 1 1 d . . . . .
C23 C 0.0729(3) 0.6578(3) 0.9192(8) 0.0453(18) Uani 1 1 d . . . . .
C31 C 0.1851(3) 0.2299(3) 0.8548(6) 0.0307(14) Uani 1 1 d . . . . .
C36 C 0.4068(4) 0.2360(3) 1.1649(7) 0.0484(18) Uani 1 1 d . . . . .
H28A H 0.4100 0.2103 1.0969 0.073 Uiso 1 1 calc R U . . .
H28B H 0.3635 0.2294 1.2003 0.073 Uiso 1 1 calc R U . . .
H28C H 0.4465 0.2304 1.2282 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2020(3) 0.1748(3) 0.9225(7) 0.0376(15) Uani 1 1 d . . . . .
H33A H 0.1655 0.1478 0.8964 0.056 Uiso 1 1 calc R U . . .
H33B H 0.2045 0.1806 1.0113 0.056 Uiso 1 1 calc R U . . .
H33C H 0.2468 0.1608 0.9026 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4050(4) 0.3337(3) 1.2284(6) 0.0444(17) Uani 1 1 d . . . . .
H29A H 0.3644 0.3243 1.2698 0.067 Uiso 1 1 calc R U . . .
H29B H 0.4013 0.3721 1.2006 0.067 Uiso 1 1 calc R U . . .
H29C H 0.4474 0.3290 1.2858 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4754(3) 0.3039(3) 1.0599(7) 0.0433(18) Uani 1 1 d . . . . .
H30A H 0.4765 0.3413 1.0265 0.065 Uiso 1 1 calc R U . . .
H30B H 0.4778 0.2771 0.9937 0.065 Uiso 1 1 calc R U . . .
H30C H 0.5152 0.2987 1.1231 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1842(4) 0.2195(3) 0.7157(6) 0.0464(19) Uani 1 1 d . . . . .
H34A H 0.1748 0.2541 0.6709 0.070 Uiso 1 1 calc R U . . .
H34B H 0.1478 0.1927 0.6883 0.070 Uiso 1 1 calc R U . . .
H34C H 0.2294 0.2050 0.6995 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3595(4) 0.6149(3) 0.6190(7) 0.0457(18) Uani 1 1 d . . . . .
H3AA H 0.3584 0.6556 0.6252 0.055 Uiso 1 1 calc R U . . .
H3AB H 0.3807 0.6046 0.5445 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2028(4) 0.4394(3) 1.1123(7) 0.0430(17) Uani 1 1 d . . . . .
H43A H 0.2512 0.4397 1.0951 0.064 Uiso 1 1 calc R U . . .
H43B H 0.1722 0.4321 1.0361 0.064 Uiso 1 1 calc R U . . .
H43C H 0.1966 0.4106 1.1726 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2352(4) 0.5081(3) 1.2804(6) 0.0437(17) Uani 1 1 d . . . . .
H44A H 0.2217 0.5425 1.3179 0.066 Uiso 1 1 calc R U . . .
H44B H 0.2825 0.5117 1.2580 0.066 Uiso 1 1 calc R U . . .
H44C H 0.2338 0.4778 1.3390 0.066 Uiso 1 1 calc R U . . .
C40 C 0.4498(4) 0.6008(3) 1.2097(7) 0.055(2) Uani 1 1 d . . . . .
H39A H 0.4037 0.5976 1.1624 0.083 Uiso 1 1 calc R U . . .
H39B H 0.4791 0.6248 1.1658 0.083 Uiso 1 1 calc R U . . .
H39C H 0.4453 0.6166 1.2907 0.083 Uiso 1 1 calc R U . . .
C25 C 0.0816(4) 0.6953(3) 0.8060(8) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.0886 0.6722 0.7352 0.086 Uiso 1 1 calc R U . . .
H46B H 0.1220 0.7195 0.8257 0.086 Uiso 1 1 calc R U . . .
H46C H 0.0397 0.7178 0.7862 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7423(6) 0.2803(3) 0.5558(10) 0.072(3) Uani 1 1 d . . . . .
H54 H 0.7574 0.2694 0.4801 0.086 Uiso 1 1 calc R U . . .
C24 C 0.0643(5) 0.6939(4) 1.0298(9) 0.066(3) Uani 1 1 d . . . . .
H47A H 0.1074 0.7143 1.0541 0.100 Uiso 1 1 calc R U . . .
H47B H 0.0537 0.6707 1.0983 0.100 Uiso 1 1 calc R U . . .
H47C H 0.0261 0.7199 1.0084 0.100 Uiso 1 1 calc R U . . .
C26 C 0.0076(4) 0.6218(4) 0.8849(11) 0.074(3) Uani 1 1 d . . . . .
H48A H -0.0045 0.6031 0.9585 0.111 Uiso 1 1 calc R U . . .
H48B H 0.0172 0.5944 0.8236 0.111 Uiso 1 1 calc R U . . .
H48C H -0.0312 0.6452 0.8507 0.111 Uiso 1 1 calc R U . . .
C47 C 0.7605(6) 0.3287(4) 0.7476(10) 0.072(3) Uani 1 1 d . . . . .
H50 H 0.7893 0.3509 0.8042 0.087 Uiso 1 1 calc R U . . .
C46 C 0.6970(7) 0.3097(5) 0.7778(12) 0.093(4) Uani 1 1 d . . . . .
H51 H 0.6814 0.3208 0.8529 0.112 Uiso 1 1 calc R U . . .
C42 C 0.7817(6) 0.3155(4) 0.6366(12) 0.080(3) Uani 1 1 d . . . . .
C44 C 0.6795(6) 0.2617(4) 0.5909(10) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.6507 0.2386 0.5363 0.093 Uiso 1 1 calc R U . . .
C45 C 0.6577(7) 0.2757(4) 0.7016(11) 0.081(3) Uani 1 1 d . . . . .
H52 H 0.6153 0.2615 0.7239 0.097 Uiso 1 1 calc R U . . .
C48 C 0.8475(6) 0.3355(5) 0.5945(15) 0.124(6) Uani 1 1 d . . . . .
H55A H 0.8867 0.3143 0.6351 0.186 Uiso 1 1 calc R U . . .
H55B H 0.8539 0.3746 0.6153 0.186 Uiso 1 1 calc R U . . .
H55C H 0.8451 0.3309 0.5052 0.186 Uiso 1 1 calc R U . . .
C55 C 0.9651(8) 0.6471(8) 1.4072(17) 0.070(4) Uani 0.55 1 d . U P A 1
H2AA H 0.9252 0.6721 1.4029 0.105 Uiso 0.55 1 calc R U P A 1
H2AB H 0.9978 0.6602 1.3523 0.105 Uiso 0.55 1 calc R U P A 1
H2AC H 0.9883 0.6458 1.4917 0.105 Uiso 0.55 1 calc R U P A 1
C52 C 0.8980(6) 0.4867(4) 1.2984(12) 0.079(4) Uani 0.55 1 d G U P A 1
H9 H 0.8832 0.4506 1.2740 0.095 Uiso 0.55 1 calc R U P A 1
C53 C 0.8972(6) 0.5034(5) 1.4196(11) 0.074(4) Uani 0.55 1 d G U P A 1
H11 H 0.8820 0.4787 1.4780 0.089 Uiso 0.55 1 calc R U P A 1
C54 C 0.9189(6) 0.5562(5) 1.4553(8) 0.059(4) Uani 0.55 1 d G U P A 1
H1 H 0.9184 0.5676 1.5381 0.070 Uiso 0.55 1 calc R U P A 1
C49 C 0.9413(5) 0.5923(4) 1.3698(9) 0.055(3) Uani 0.55 1 d G U P A 1
C50 C 0.9420(6) 0.5756(5) 1.2487(9) 0.065(4) Uani 0.55 1 d G U P A 1
H56 H 0.9573 0.6003 1.1903 0.077 Uiso 0.55 1 calc R U P A 1
C51 C 0.9204(7) 0.5228(6) 1.2130(9) 0.072(4) Uani 0.55 1 d G U P A 1
H17 H 0.9208 0.5114 1.1302 0.086 Uiso 0.55 1 calc R U P A 1
C50A C 0.9122(10) 0.5256(9) 1.2469(13) 0.091(6) Uani 0.45 1 d G U P B 2
H9A H 0.8946 0.4998 1.1858 0.109 Uiso 0.45 1 calc R U P B 2
C49A C 0.9162(9) 0.5117(8) 1.3706(15) 0.091(5) Uani 0.45 1 d G U P B 2
C54A C 0.9418(9) 0.5496(10) 1.4600(11) 0.096(6) Uani 0.45 1 d G U P B 2
H1A H 0.9446 0.5401 1.5445 0.115 Uiso 0.45 1 calc R U P B 2
C53A C 0.9634(9) 0.6013(9) 1.4257(17) 0.108(6) Uani 0.45 1 d G U P B 2
H3A H 0.9809 0.6272 1.4868 0.130 Uiso 0.45 1 calc R U P B 2
C52A C 0.9594(9) 0.6152(8) 1.302(2) 0.108(6) Uani 0.45 1 d G U P B 2
H56A H 0.9741 0.6506 1.2786 0.130 Uiso 0.45 1 calc R U P B 2
C51A C 0.9337(10) 0.5774(10) 1.2126(12) 0.102(6) Uani 0.45 1 d G U P B 2
H17A H 0.9310 0.5869 1.1281 0.122 Uiso 0.45 1 calc R U P B 2
C55A C 0.8957(13) 0.4606(14) 1.421(2) 0.106(6) Uani 0.45 1 d . U P B 2
H6AA H 0.8494 0.4646 1.4473 0.158 Uiso 0.45 1 calc R U P B 2
H6AB H 0.9291 0.4506 1.4920 0.158 Uiso 0.45 1 calc R U P B 2
H6AC H 0.8946 0.4317 1.3585 0.158 Uiso 0.45 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.178(4) . ?
Nd1 O1 2.264(4) . ?
Nd1 O3 2.338(4) . ?
Nd1 O3 2.376(4) 3_667 ?
Nd1 N1 2.584(5) . ?
Nd1 N2 2.766(5) . ?
Nd1 Nd1 3.8867(6) 3_667 ?
O3 C39 1.425(7) . ?
O3 Nd1 2.376(4) 3_667 ?
O1 C7 1.333(7) . ?
O2 C22 1.328(7) . ?
C12 N2 1.482(7) . ?
C12 C13 1.533(8) . ?
C12 C8 1.546(9) . ?
C12 H18 1.0000 . ?
N2 C16 1.488(7) . ?
N2 C15 1.493(7) . ?
C11 N1 1.495(7) . ?
C11 C10 1.548(9) . ?
C11 H12A 0.9900 . ?
C11 H12B 0.9900 . ?
C6 C5 1.408(9) . ?
C6 C7 1.426(8) . ?
C6 C27 1.534(9) . ?
C20 C19 1.393(8) . ?
C20 C21 1.394(8) . ?
C20 H23 0.9500 . ?
C34 C31 1.530(9) . ?
C34 H32A 0.9800 . ?
C34 H32B 0.9800 . ?
C34 H32C 0.9800 . ?
N1 C8 1.494(7) . ?
N1 C1 1.501(7) . ?
C8 C9 1.552(8) . ?
C8 H5AA 1.0000 . ?
C30 C27 1.515(9) . ?
C30 H42A 0.9800 . ?
C30 H42B 0.9800 . ?
C30 H42C 0.9800 . ?
C13 C14 1.500(9) . ?
C13 H4AA 0.9900 . ?
C13 H4AB 0.9900 . ?
C7 C2 1.408(8) . ?
C39 C40 1.528(10) . ?
C39 C41 1.522(10) . ?
C39 H37 1.0000 . ?
C3 C4 1.385(10) . ?
C3 C2 1.397(8) . ?
C3 H1AA 0.9500 . ?
C27 C29 1.539(9) . ?
C27 C28 1.545(9) . ?
C4 C5 1.382(10) . ?
C4 C23 1.538(8) . ?
C41 H36A 0.9800 . ?
C41 H36B 0.9800 . ?
C41 H36C 0.9800 . ?
C22 C17 1.402(8) . ?
C22 C21 1.425(8) . ?
C21 C35 1.539(8) . ?
C9 C10 1.531(10) . ?
C9 H10A 0.9900 . ?
C9 H10B 0.9900 . ?
C18 C17 1.386(8) . ?
C18 C19 1.392(8) . ?
C18 H21 0.9500 . ?
C5 H5 0.9500 . ?
C16 C17 1.520(8) . ?
C16 H19A 0.9900 . ?
C16 H19B 0.9900 . ?
C1 C2 1.496(8) . ?
C1 H8A 0.9900 . ?
C1 H8B 0.9900 . ?
C19 C31 1.539(8) . ?
C15 C14 1.538(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H16A 0.9900 . ?
C14 H16B 0.9900 . ?
C35 C38 1.540(9) . ?
C35 C37 1.536(10) . ?
C35 C36 1.538(8) . ?
C23 C26 1.547(10) . ?
C23 C24 1.521(11) . ?
C23 C25 1.565(11) . ?
C31 C32 1.545(9) . ?
C31 C33 1.543(9) . ?
C36 H28A 0.9800 . ?
C36 H28B 0.9800 . ?
C36 H28C 0.9800 . ?
C32 H33A 0.9800 . ?
C32 H33B 0.9800 . ?
C32 H33C 0.9800 . ?
C38 H29A 0.9800 . ?
C38 H29B 0.9800 . ?
C38 H29C 0.9800 . ?
C37 H30A 0.9800 . ?
C37 H30B 0.9800 . ?
C37 H30C 0.9800 . ?
C33 H34A 0.9800 . ?
C33 H34B 0.9800 . ?
C33 H34C 0.9800 . ?
C10 H3AA 0.9900 . ?
C10 H3AB 0.9900 . ?
C28 H43A 0.9800 . ?
C28 H43B 0.9800 . ?
C28 H43C 0.9800 . ?
C29 H44A 0.9800 . ?
C29 H44B 0.9800 . ?
C29 H44C 0.9800 . ?
C40 H39A 0.9800 . ?
C40 H39B 0.9800 . ?
C40 H39C 0.9800 . ?
C25 H46A 0.9800 . ?
C25 H46B 0.9800 . ?
C25 H46C 0.9800 . ?
C43 C42 1.390(13) . ?
C43 C44 1.396(15) . ?
C43 H54 0.9500 . ?
C24 H47A 0.9800 . ?
C24 H47B 0.9800 . ?
C24 H47C 0.9800 . ?
C26 H48A 0.9800 . ?
C26 H48B 0.9800 . ?
C26 H48C 0.9800 . ?
C47 C42 1.369(16) . ?
C47 C46 1.391(16) . ?
C47 H50 0.9500 . ?
C46 C45 1.344(15) . ?
C46 H51 0.9500 . ?
C42 C48 1.490(16) . ?
C44 C45 1.375(15) . ?
C44 H53 0.9500 . ?
C45 H52 0.9500 . ?
C48 H55A 0.9800 . ?
C48 H55B 0.9800 . ?
C48 H55C 0.9800 . ?
C55 C49 1.45(2) . ?
C55 H2AA 0.9800 . ?
C55 H2AB 0.9800 . ?
C55 H2AC 0.9800 . ?
C52 C53 1.3900 . ?
C52 C51 1.3900 . ?
C52 H9 0.9500 . ?
C53 C54 1.3900 . ?
C53 H11 0.9500 . ?
C54 C49 1.3900 . ?
C54 H1 0.9500 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 H56 0.9500 . ?
C51 H17 0.9500 . ?
C50A C49A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A H9A 0.9500 . ?
C49A C54A 1.3900 . ?
C49A C55A 1.43(4) . ?
C54A C53A 1.3900 . ?
C54A H1A 0.9500 . ?
C53A C52A 1.3900 . ?
C53A H3A 0.9500 . ?
C52A C51A 1.3900 . ?
C52A H56A 0.9500 . ?
C51A H17A 0.9500 . ?
C55A H6AA 0.9800 . ?
C55A H6AB 0.9800 . ?
C55A H6AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O1 96.24(15) . . ?
O2 Nd1 O3 108.06(15) . . ?
O1 Nd1 O3 94.39(14) . . ?
O2 Nd1 O3 101.52(15) . 3_667 ?
O1 Nd1 O3 158.65(15) . 3_667 ?
O3 Nd1 O3 68.93(15) . 3_667 ?
O2 Nd1 N1 137.52(15) . . ?
O1 Nd1 N1 75.47(15) . . ?
O3 Nd1 N1 114.03(15) . . ?
O3 Nd1 N1 98.61(15) 3_667 . ?
O2 Nd1 N2 72.61(15) . . ?
O1 Nd1 N2 98.42(15) . . ?
O3 Nd1 N2 167.03(14) . . ?
O3 Nd1 N2 98.14(14) 3_667 . ?
N1 Nd1 N2 67.75(15) . . ?
O2 Nd1 Nd1 107.97(10) . 3_667 ?
O1 Nd1 Nd1 127.98(11) . 3_667 ?
O3 Nd1 Nd1 34.77(10) . 3_667 ?
O3 Nd1 Nd1 34.16(9) 3_667 3_667 ?
N1 Nd1 Nd1 109.67(11) . 3_667 ?
N2 Nd1 Nd1 132.29(10) . 3_667 ?
C39 O3 Nd1 132.6(3) . . ?
C39 O3 Nd1 116.0(3) . 3_667 ?
Nd1 O3 Nd1 111.07(15) . 3_667 ?
C7 O1 Nd1 140.4(4) . . ?
C22 O2 Nd1 142.9(4) . . ?
N2 C12 C13 103.7(5) . . ?
N2 C12 C8 114.0(5) . . ?
C13 C12 C8 118.2(5) . . ?
N2 C12 H18 106.8 . . ?
C13 C12 H18 106.8 . . ?
C8 C12 H18 106.8 . . ?
C16 N2 C12 112.3(4) . . ?
C16 N2 C15 108.9(5) . . ?
C12 N2 C15 104.4(5) . . ?
C16 N2 Nd1 94.3(3) . . ?
C12 N2 Nd1 111.7(3) . . ?
C15 N2 Nd1 125.0(4) . . ?
N1 C11 C10 107.3(5) . . ?
N1 C11 H12A 110.3 . . ?
C10 C11 H12A 110.3 . . ?
N1 C11 H12B 110.3 . . ?
C10 C11 H12B 110.3 . . ?
H12A C11 H12B 108.5 . . ?
C5 C6 C7 116.9(6) . . ?
C5 C6 C27 121.0(5) . . ?
C7 C6 C27 122.1(5) . . ?
C19 C20 C21 123.8(5) . . ?
C19 C20 H23 118.1 . . ?
C21 C20 H23 118.1 . . ?
C31 C34 H32A 109.5 . . ?
C31 C34 H32B 109.5 . . ?
H32A C34 H32B 109.5 . . ?
C31 C34 H32C 109.5 . . ?
H32A C34 H32C 109.5 . . ?
H32B C34 H32C 109.5 . . ?
C11 N1 C8 104.4(4) . . ?
C11 N1 C1 106.0(5) . . ?
C8 N1 C1 110.3(5) . . ?
C11 N1 Nd1 114.0(3) . . ?
C8 N1 Nd1 115.0(4) . . ?
C1 N1 Nd1 106.9(3) . . ?
N1 C8 C12 114.5(5) . . ?
N1 C8 C9 104.2(5) . . ?
C12 C8 C9 111.8(5) . . ?
N1 C8 H5AA 108.7 . . ?
C12 C8 H5AA 108.7 . . ?
C9 C8 H5AA 108.7 . . ?
C27 C30 H42A 109.5 . . ?
C27 C30 H42B 109.5 . . ?
H42A C30 H42B 109.5 . . ?
C27 C30 H42C 109.5 . . ?
H42A C30 H42C 109.5 . . ?
H42B C30 H42C 109.5 . . ?
C14 C13 C12 103.4(5) . . ?
C14 C13 H4AA 111.1 . . ?
C12 C13 H4AA 111.1 . . ?
C14 C13 H4AB 111.1 . . ?
C12 C13 H4AB 111.1 . . ?
H4AA C13 H4AB 109.0 . . ?
O1 C7 C2 117.9(5) . . ?
O1 C7 C6 123.4(5) . . ?
C2 C7 C6 118.7(5) . . ?
O3 C39 C40 110.8(5) . . ?
O3 C39 C41 110.9(6) . . ?
C40 C39 C41 109.1(6) . . ?
O3 C39 H37 108.6 . . ?
C40 C39 H37 108.6 . . ?
C41 C39 H37 108.6 . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 H1AA 119.0 . . ?
C2 C3 H1AA 119.0 . . ?
C30 C27 C6 112.8(5) . . ?
C30 C27 C29 108.5(6) . . ?
C6 C27 C29 108.4(5) . . ?
C30 C27 C28 107.3(6) . . ?
C6 C27 C28 111.0(5) . . ?
C29 C27 C28 108.8(6) . . ?
C3 C4 C5 116.3(6) . . ?
C3 C4 C23 122.9(7) . . ?
C5 C4 C23 120.8(6) . . ?
C39 C41 H36A 109.5 . . ?
C39 C41 H36B 109.5 . . ?
H36A C41 H36B 109.5 . . ?
C39 C41 H36C 109.5 . . ?
H36A C41 H36C 109.5 . . ?
H36B C41 H36C 109.5 . . ?
O2 C22 C17 119.4(5) . . ?
O2 C22 C21 121.3(5) . . ?
C17 C22 C21 119.2(5) . . ?
C20 C21 C22 117.6(5) . . ?
C20 C21 C35 121.8(6) . . ?
C22 C21 C35 120.7(5) . . ?
C10 C9 C8 105.7(5) . . ?
C10 C9 H10A 110.6 . . ?
C8 C9 H10A 110.6 . . ?
C10 C9 H10B 110.6 . . ?
C8 C9 H10B 110.6 . . ?
H10A C9 H10B 108.7 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H21 119.2 . . ?
C19 C18 H21 119.2 . . ?
C4 C5 C6 125.3(6) . . ?
C4 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
N2 C16 C17 114.7(5) . . ?
N2 C16 H19A 108.6 . . ?
C17 C16 H19A 108.6 . . ?
N2 C16 H19B 108.6 . . ?
C17 C16 H19B 108.6 . . ?
H19A C16 H19B 107.6 . . ?
C18 C17 C22 120.6(6) . . ?
C18 C17 C16 118.8(5) . . ?
C22 C17 C16 120.6(5) . . ?
C2 C1 N1 115.5(5) . . ?
C2 C1 H8A 108.4 . . ?
N1 C1 H8A 108.4 . . ?
C2 C1 H8B 108.4 . . ?
N1 C1 H8B 108.4 . . ?
H8A C1 H8B 107.5 . . ?
C20 C19 C18 117.2(5) . . ?
C20 C19 C31 123.1(5) . . ?
C18 C19 C31 119.7(5) . . ?
C3 C2 C7 120.9(6) . . ?
C3 C2 C1 119.7(6) . . ?
C7 C2 C1 119.3(5) . . ?
N2 C15 C14 106.8(5) . . ?
N2 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
N2 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C13 C14 C15 105.5(5) . . ?
C13 C14 H16A 110.6 . . ?
C15 C14 H16A 110.6 . . ?
C13 C14 H16B 110.6 . . ?
C15 C14 H16B 110.6 . . ?
H16A C14 H16B 108.8 . . ?
C21 C35 C38 110.2(6) . . ?
C21 C35 C37 109.3(5) . . ?
C38 C35 C37 110.9(6) . . ?
C21 C35 C36 111.6(5) . . ?
C38 C35 C36 106.9(6) . . ?
C37 C35 C36 108.0(6) . . ?
C26 C23 C24 110.6(8) . . ?
C26 C23 C4 109.6(6) . . ?
C24 C23 C4 108.9(6) . . ?
C26 C23 C25 107.4(7) . . ?
C24 C23 C25 109.3(7) . . ?
C4 C23 C25 111.0(6) . . ?
C34 C31 C19 110.0(5) . . ?
C34 C31 C32 108.6(5) . . ?
C19 C31 C32 112.5(5) . . ?
C34 C31 C33 108.8(6) . . ?
C19 C31 C33 108.9(5) . . ?
C32 C31 C33 108.0(6) . . ?
C35 C36 H28A 109.5 . . ?
C35 C36 H28B 109.5 . . ?
H28A C36 H28B 109.5 . . ?
C35 C36 H28C 109.5 . . ?
H28A C36 H28C 109.5 . . ?
H28B C36 H28C 109.5 . . ?
C31 C32 H33A 109.5 . . ?
C31 C32 H33B 109.5 . . ?
H33A C32 H33B 109.5 . . ?
C31 C32 H33C 109.5 . . ?
H33A C32 H33C 109.5 . . ?
H33B C32 H33C 109.5 . . ?
C35 C38 H29A 109.5 . . ?
C35 C38 H29B 109.5 . . ?
H29A C38 H29B 109.5 . . ?
C35 C38 H29C 109.5 . . ?
H29A C38 H29C 109.5 . . ?
H29B C38 H29C 109.5 . . ?
C35 C37 H30A 109.5 . . ?
C35 C37 H30B 109.5 . . ?
H30A C37 H30B 109.5 . . ?
C35 C37 H30C 109.5 . . ?
H30A C37 H30C 109.5 . . ?
H30B C37 H30C 109.5 . . ?
C31 C33 H34A 109.5 . . ?
C31 C33 H34B 109.5 . . ?
H34A C33 H34B 109.5 . . ?
C31 C33 H34C 109.5 . . ?
H34A C33 H34C 109.5 . . ?
H34B C33 H34C 109.5 . . ?
C9 C10 C11 104.8(5) . . ?
C9 C10 H3AA 110.8 . . ?
C11 C10 H3AA 110.8 . . ?
C9 C10 H3AB 110.8 . . ?
C11 C10 H3AB 110.8 . . ?
H3AA C10 H3AB 108.9 . . ?
C27 C28 H43A 109.5 . . ?
C27 C28 H43B 109.5 . . ?
H43A C28 H43B 109.5 . . ?
C27 C28 H43C 109.5 . . ?
H43A C28 H43C 109.5 . . ?
H43B C28 H43C 109.5 . . ?
C27 C29 H44A 109.5 . . ?
C27 C29 H44B 109.5 . . ?
H44A C29 H44B 109.5 . . ?
C27 C29 H44C 109.5 . . ?
H44A C29 H44C 109.5 . . ?
H44B C29 H44C 109.5 . . ?
C39 C40 H39A 109.5 . . ?
C39 C40 H39B 109.5 . . ?
H39A C40 H39B 109.5 . . ?
C39 C40 H39C 109.5 . . ?
H39A C40 H39C 109.5 . . ?
H39B C40 H39C 109.5 . . ?
C23 C25 H46A 109.5 . . ?
C23 C25 H46B 109.5 . . ?
H46A C25 H46B 109.5 . . ?
C23 C25 H46C 109.5 . . ?
H46A C25 H46C 109.5 . . ?
H46B C25 H46C 109.5 . . ?
C42 C43 C44 116.9(12) . . ?
C42 C43 H54 121.5 . . ?
C44 C43 H54 121.5 . . ?
C23 C24 H47A 109.5 . . ?
C23 C24 H47B 109.5 . . ?
H47A C24 H47B 109.5 . . ?
C23 C24 H47C 109.5 . . ?
H47A C24 H47C 109.5 . . ?
H47B C24 H47C 109.5 . . ?
C23 C26 H48A 109.5 . . ?
C23 C26 H48B 109.5 . . ?
H48A C26 H48B 109.5 . . ?
C23 C26 H48C 109.5 . . ?
H48A C26 H48C 109.5 . . ?
H48B C26 H48C 109.5 . . ?
C42 C47 C46 120.3(11) . . ?
C42 C47 H50 119.9 . . ?
C46 C47 H50 119.9 . . ?
C45 C46 C47 120.5(13) . . ?
C45 C46 H51 119.8 . . ?
C47 C46 H51 119.8 . . ?
C47 C42 C43 120.6(12) . . ?
C47 C42 C48 124.0(12) . . ?
C43 C42 C48 115.4(13) . . ?
C45 C44 C43 122.4(11) . . ?
C45 C44 H53 118.8 . . ?
C43 C44 H53 118.8 . . ?
C46 C45 C44 119.2(13) . . ?
C46 C45 H52 120.4 . . ?
C44 C45 H52 120.4 . . ?
C42 C48 H55A 109.5 . . ?
C42 C48 H55B 109.5 . . ?
H55A C48 H55B 109.5 . . ?
C42 C48 H55C 109.5 . . ?
H55A C48 H55C 109.5 . . ?
H55B C48 H55C 109.5 . . ?
C49 C55 H2AA 109.5 . . ?
C49 C55 H2AB 109.5 . . ?
H2AA C55 H2AB 109.5 . . ?
C49 C55 H2AC 109.5 . . ?
H2AA C55 H2AC 109.5 . . ?
H2AB C55 H2AC 109.5 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H9 120.0 . . ?
C51 C52 H9 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H11 120.0 . . ?
C52 C53 H11 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H1 120.0 . . ?
C49 C54 H1 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C55 119.8(10) . . ?
C54 C49 C55 120.2(10) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H56 120.0 . . ?
C49 C50 H56 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H17 120.0 . . ?
C52 C51 H17 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H9A 120.0 . . ?
C51A C50A H9A 120.0 . . ?
C54A C49A C50A 120.0 . . ?
C54A C49A C55A 113.0(18) . . ?
C50A C49A C55A 127.0(18) . . ?
C49A C54A C53A 120.0 . . ?
C49A C54A H1A 120.0 . . ?
C53A C54A H1A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H3A 120.0 . . ?
C54A C53A H3A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H56A 120.0 . . ?
C51A C52A H56A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H17A 120.0 . . ?
C50A C51A H17A 120.0 . . ?
C49A C55A H6AA 109.5 . . ?
C49A C55A H6AB 109.5 . . ?
H6AA C55A H6AB 109.5 . . ?
C49A C55A H6AC 109.5 . . ?
H6AA C55A H6AC 109.5 . . ?
H6AB C55A H6AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C12 N2 C16 -156.4(5) . . . . ?
C8 C12 N2 C16 73.8(6) . . . . ?
C13 C12 N2 C15 -38.5(6) . . . . ?
C8 C12 N2 C15 -168.3(5) . . . . ?
C13 C12 N2 Nd1 99.2(4) . . . . ?
C8 C12 N2 Nd1 -30.6(5) . . . . ?
C10 C11 N1 C8 31.2(6) . . . . ?
C10 C11 N1 C1 -85.3(6) . . . . ?
C10 C11 N1 Nd1 157.5(4) . . . . ?
C11 N1 C8 C12 84.9(6) . . . . ?
C1 N1 C8 C12 -161.6(5) . . . . ?
Nd1 N1 C8 C12 -40.7(6) . . . . ?
C11 N1 C8 C9 -37.5(6) . . . . ?
C1 N1 C8 C9 76.0(6) . . . . ?
Nd1 N1 C8 C9 -163.1(4) . . . . ?
N2 C12 C8 N1 48.7(7) . . . . ?
C13 C12 C8 N1 -73.6(7) . . . . ?
N2 C12 C8 C9 166.9(5) . . . . ?
C13 C12 C8 C9 44.7(7) . . . . ?
N2 C12 C13 C14 39.0(6) . . . . ?
C8 C12 C13 C14 166.3(5) . . . . ?
Nd1 O1 C7 C2 -35.9(9) . . . . ?
Nd1 O1 C7 C6 142.9(5) . . . . ?
C5 C6 C7 O1 -178.7(5) . . . . ?
C27 C6 C7 O1 2.5(9) . . . . ?
C5 C6 C7 C2 0.1(9) . . . . ?
C27 C6 C7 C2 -178.7(5) . . . . ?
Nd1 O3 C39 C40 -66.2(7) . . . . ?
Nd1 O3 C39 C40 107.0(5) 3_667 . . . ?
Nd1 O3 C39 C41 55.2(8) . . . . ?
Nd1 O3 C39 C41 -131.6(5) 3_667 . . . ?
C5 C6 C27 C30 3.6(9) . . . . ?
C7 C6 C27 C30 -177.6(6) . . . . ?
C5 C6 C27 C29 -116.6(6) . . . . ?
C7 C6 C27 C29 62.2(8) . . . . ?
C5 C6 C27 C28 124.0(7) . . . . ?
C7 C6 C27 C28 -57.2(8) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C2 C3 C4 C23 178.4(6) . . . . ?
Nd1 O2 C22 C17 2.4(10) . . . . ?
Nd1 O2 C22 C21 -178.4(4) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C19 C20 C21 C35 179.7(6) . . . . ?
O2 C22 C21 C20 -179.3(5) . . . . ?
C17 C22 C21 C20 -0.1(9) . . . . ?
O2 C22 C21 C35 0.9(9) . . . . ?
C17 C22 C21 C35 -179.9(6) . . . . ?
N1 C8 C9 C10 29.9(7) . . . . ?
C12 C8 C9 C10 -94.3(6) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C23 C4 C5 C6 -177.4(6) . . . . ?
C7 C6 C5 C4 -0.6(10) . . . . ?
C27 C6 C5 C4 178.3(6) . . . . ?
C12 N2 C16 C17 160.7(5) . . . . ?
C15 N2 C16 C17 45.6(7) . . . . ?
Nd1 N2 C16 C17 -83.8(5) . . . . ?
C19 C18 C17 C22 -0.4(9) . . . . ?
C19 C18 C17 C16 179.4(5) . . . . ?
O2 C22 C17 C18 179.6(5) . . . . ?
C21 C22 C17 C18 0.3(9) . . . . ?
O2 C22 C17 C16 -0.1(9) . . . . ?
C21 C22 C17 C16 -179.4(5) . . . . ?
N2 C16 C17 C18 -121.8(6) . . . . ?
N2 C16 C17 C22 57.9(8) . . . . ?
C11 N1 C1 C2 162.2(5) . . . . ?
C8 N1 C1 C2 49.8(7) . . . . ?
Nd1 N1 C1 C2 -75.8(5) . . . . ?
C21 C20 C19 C18 0.1(9) . . . . ?
C21 C20 C19 C31 -180.0(6) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C17 C18 C19 C31 -179.8(6) . . . . ?
C4 C3 C2 C7 -1.7(10) . . . . ?
C4 C3 C2 C1 -179.3(6) . . . . ?
O1 C7 C2 C3 179.8(5) . . . . ?
C6 C7 C2 C3 1.0(9) . . . . ?
O1 C7 C2 C1 -2.6(8) . . . . ?
C6 C7 C2 C1 178.6(5) . . . . ?
N1 C1 C2 C3 -118.7(6) . . . . ?
N1 C1 C2 C7 63.7(7) . . . . ?
C16 N2 C15 C14 143.6(5) . . . . ?
C12 N2 C15 C14 23.4(6) . . . . ?
Nd1 N2 C15 C14 -106.8(5) . . . . ?
C12 C13 C14 C15 -24.0(6) . . . . ?
N2 C15 C14 C13 1.0(7) . . . . ?
C20 C21 C35 C38 -119.0(7) . . . . ?
C22 C21 C35 C38 60.8(8) . . . . ?
C20 C21 C35 C37 119.0(7) . . . . ?
C22 C21 C35 C37 -61.2(8) . . . . ?
C20 C21 C35 C36 -0.4(9) . . . . ?
C22 C21 C35 C36 179.4(6) . . . . ?
C3 C4 C23 C26 133.4(8) . . . . ?
C5 C4 C23 C26 -49.5(10) . . . . ?
C3 C4 C23 C24 -105.4(9) . . . . ?
C5 C4 C23 C24 71.7(9) . . . . ?
C3 C4 C23 C25 14.9(10) . . . . ?
C5 C4 C23 C25 -167.9(7) . . . . ?
C20 C19 C31 C34 121.2(7) . . . . ?
C18 C19 C31 C34 -58.9(8) . . . . ?
C20 C19 C31 C32 0.1(9) . . . . ?
C18 C19 C31 C32 179.9(6) . . . . ?
C20 C19 C31 C33 -119.7(7) . . . . ?
C18 C19 C31 C33 60.2(8) . . . . ?
C8 C9 C10 C11 -10.8(7) . . . . ?
N1 C11 C10 C9 -12.2(7) . . . . ?
C42 C47 C46 C45 3.8(17) . . . . ?
C46 C47 C42 C43 -3.9(15) . . . . ?
C46 C47 C42 C48 177.7(10) . . . . ?
C44 C43 C42 C47 3.0(14) . . . . ?
C44 C43 C42 C48 -178.5(9) . . . . ?
C42 C43 C44 C45 -1.9(14) . . . . ?
C47 C46 C45 C44 -2.7(17) . . . . ?
C43 C44 C45 C46 1.9(16) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C53 C54 C49 C50 0.0 . . . . ?
C53 C54 C49 C55 -178.9(11) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 C49 C50 C51 178.9(11) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C51A C50A C49A C54A 0.0 . . . . ?
C51A C50A C49A C55A 179.5(19) . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C55A C49A C54A C53A -179.5(16) . . . . ?
C49A C54A C53A C52A 0.0 . . . . ?
C54A C53A C52A C51A 0.0 . . . . ?
C53A C52A C51A C50A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?

_refine_diff_density_max         1.278
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_SmtBu2OiPr
_database_code_depnum_ccdc_archive 'CCDC 1844094'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H130 N4 O6 Sm2, 2(C6 H14)'
_chemical_formula_sum            'C94 H158 N4 O6 Sm2'
_chemical_formula_weight         1740.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.9466(2)
_cell_length_b                   15.2718(2)
_cell_length_c                   20.4709(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9960(10)
_cell_angle_gamma                90
_cell_volume                     4666.33(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32877
_cell_measurement_theta_min      3.6200
_cell_measurement_theta_max      73.0260

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    9.732
_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.414
_exptl_absorpt_correction_T_min  0.61578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.606
_oxdiff_exptl_absorpt_empirical_full_max 1.800
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            72176
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.961
_diffrn_reflns_theta_max         73.401
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9343
_reflns_number_gt                8485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
two t-bu groups in the Sm comlex show disorder in the ratio 42:58 
involving atoms(15-C17/C15A-C17A) and 1:1 for atoms(C38-C41/C38A-C41A).
Some atoms of of the disordered t-Bu groups have been 
refined with ADP restraints.
One solvent molecule of disordered hexane (40:60) per asymmetric unit.
Bond lenght restraints for the hexane molecule have been applied.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+5.2769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9343
_refine_ls_number_parameters     622
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.074
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.42689(2) 0.54328(2) 0.56781(2) 0.02621(7) Uani 1 1 d . . . . .
O1 O 0.37872(18) 0.45463(17) 0.64484(12) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.53232(19) 0.5805(2) 0.67217(14) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.4551(3) 0.3281(3) 0.5209(2) 0.0522(11) Uani 1 1 d . . . . .
H1 H 0.4825 0.2955 0.4846 0.063 Uiso 1 1 calc R U . . .
O2 O 0.29971(16) 0.58113(17) 0.51918(12) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.3731(2) 0.6855(2) 0.63106(14) 0.0337(6) Uani 1 1 d . . . . .
C2 C 0.3538(4) 0.3123(4) 0.5150(2) 0.0601(12) Uani 1 1 d . . . . .
H2A H 0.3241 0.3515 0.5450 0.090 Uiso 1 1 calc R U . . .
H2B H 0.3412 0.2513 0.5263 0.090 Uiso 1 1 calc R U . . .
H2C H 0.3314 0.3239 0.4700 0.090 Uiso 1 1 calc R U . . .
O3 O 0.47450(17) 0.41872(16) 0.51280(12) 0.0342(5) Uani 1 1 d . . . . .
C3 C 0.4967(4) 0.2939(3) 0.5847(3) 0.0695(16) Uani 1 1 d . . . . .
H3A H 0.5612 0.3062 0.5869 0.104 Uiso 1 1 calc R U . . .
H3B H 0.4871 0.2306 0.5873 0.104 Uiso 1 1 calc R U . . .
H3C H 0.4690 0.3228 0.6213 0.104 Uiso 1 1 calc R U . . .
C4 C 0.2262(2) 0.6296(2) 0.52408(18) 0.0350(7) Uani 1 1 d . . . . .
C5 C 0.1606(3) 0.6376(3) 0.4719(2) 0.0411(8) Uani 1 1 d . . . . .
C6 C 0.0862(3) 0.6904(3) 0.4821(2) 0.0471(10) Uani 1 1 d . . . . .
H6 H 0.0422 0.6959 0.4472 0.057 Uiso 1 1 calc R U . . .
C7 C 0.0723(3) 0.7348(3) 0.5391(2) 0.0495(10) Uani 1 1 d . . . . .
C8 C 0.1374(3) 0.7258(3) 0.5892(2) 0.0458(9) Uani 1 1 d . . . . .
H8 H 0.1304 0.7561 0.6291 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2126(2) 0.6738(3) 0.58283(19) 0.0379(8) Uani 1 1 d . . . . .
C10 C 0.1708(3) 0.5900(3) 0.4068(2) 0.0484(10) Uani 1 1 d . . . . .
C11 C 0.2563(3) 0.6228(3) 0.3755(2) 0.0516(10) Uani 1 1 d . . . . .
H11A H 0.3090 0.6055 0.4029 0.077 Uiso 1 1 calc R U . . .
H11B H 0.2543 0.6868 0.3717 0.077 Uiso 1 1 calc R U . . .
H11C H 0.2598 0.5969 0.3319 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1741(3) 0.4913(3) 0.4191(2) 0.0537(11) Uani 1 1 d . . . . .
H12A H 0.2245 0.4777 0.4499 0.081 Uiso 1 1 calc R U . . .
H12B H 0.1819 0.4607 0.3777 0.081 Uiso 1 1 calc R U . . .
H12C H 0.1181 0.4724 0.4375 0.081 Uiso 1 1 calc R U . . .
C13 C 0.0923(4) 0.6086(5) 0.3569(3) 0.0721(16) Uani 1 1 d . . . . .
H13A H 0.1028 0.5784 0.3158 0.108 Uiso 1 1 calc R U . . .
H13B H 0.0879 0.6718 0.3490 0.108 Uiso 1 1 calc R U . . .
H13C H 0.0364 0.5875 0.3743 0.108 Uiso 1 1 calc R U . . .
C14 C -0.0109(3) 0.7931(4) 0.5459(3) 0.0595(12) Uani 1 1 d . . . . .
C15 C -0.015(2) 0.863(2) 0.4994(14) 0.124(10) Uani 0.42(2) 1 d . U P A 1
H15A H 0.0000 0.8406 0.4565 0.186 Uiso 0.42(2) 1 calc R U P A 1
H15B H 0.0269 0.9090 0.5134 0.186 Uiso 0.42(2) 1 calc R U P A 1
H15C H -0.0763 0.8868 0.4963 0.186 Uiso 0.42(2) 1 calc R U P A 1
C16 C -0.0001(13) 0.8530(17) 0.6134(10) 0.099(8) Uani 0.42(2) 1 d . . P A 1
H16A H 0.0497 0.8942 0.6099 0.149 Uiso 0.42(2) 1 calc R U P A 1
H16B H 0.0120 0.8146 0.6512 0.149 Uiso 0.42(2) 1 calc R U P A 1
H16C H -0.0556 0.8857 0.6191 0.149 Uiso 0.42(2) 1 calc R U P A 1
C17 C -0.0875(10) 0.7431(13) 0.5519(19) 0.127(16) Uani 0.42(2) 1 d . . P A 1
H17A H -0.0839 0.7124 0.5940 0.191 Uiso 0.42(2) 1 calc R U P A 1
H17B H -0.0926 0.7002 0.5163 0.191 Uiso 0.42(2) 1 calc R U P A 1
H17C H -0.1402 0.7814 0.5497 0.191 Uiso 0.42(2) 1 calc R U P A 1
C18 C 0.2770(3) 0.6614(3) 0.64090(19) 0.0394(8) Uani 1 1 d . . . . .
H18A H 0.2751 0.5991 0.6543 0.047 Uiso 1 1 calc R U . . .
H18B H 0.2558 0.6967 0.6776 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3776(3) 0.7755(3) 0.6042(2) 0.0448(9) Uani 1 1 d . . . . .
H19A H 0.3293 0.7847 0.5699 0.054 Uiso 1 1 calc R U . . .
H19B H 0.4360 0.7854 0.5847 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3662(4) 0.8383(3) 0.6617(3) 0.0628(13) Uani 1 1 d . . . . .
H20A H 0.4011 0.8926 0.6562 0.075 Uiso 1 1 calc R U . . .
H20B H 0.3024 0.8539 0.6654 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4013(3) 0.7880(3) 0.7217(2) 0.0570(12) Uani 1 1 d . . . . .
H21A H 0.3569 0.7887 0.7559 0.068 Uiso 1 1 calc R U . . .
H21B H 0.4578 0.8143 0.7398 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4178(3) 0.6925(3) 0.69828(18) 0.0395(8) Uani 1 1 d . . . . .
H22 H 0.3863 0.6519 0.7278 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5166(3) 0.6684(3) 0.70188(18) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.5362 0.6645 0.7493 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5829(3) 0.7287(3) 0.6693(2) 0.0488(10) Uani 1 1 d . . . . .
H24A H 0.5605 0.7456 0.6247 0.059 Uiso 1 1 calc R U . . .
H24B H 0.5950 0.7822 0.6956 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6653(3) 0.6715(3) 0.6673(2) 0.0528(11) Uani 1 1 d . . . . .
H25A H 0.6978 0.6688 0.7107 0.063 Uiso 1 1 calc R U . . .
H25B H 0.7065 0.6929 0.6345 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6258(2) 0.5830(3) 0.64791(19) 0.0392(8) Uani 1 1 d . . . . .
H26A H 0.6240 0.5759 0.5998 0.047 Uiso 1 1 calc R U . . .
H26B H 0.6626 0.5352 0.6680 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5280(2) 0.5078(3) 0.72068(18) 0.0356(7) Uani 1 1 d . . . . .
H27A H 0.5727 0.5197 0.7570 0.043 Uiso 1 1 calc R U . . .
H27B H 0.5461 0.4529 0.6992 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4387(2) 0.4925(3) 0.74952(18) 0.0354(7) Uani 1 1 d . . . . .
C29 C 0.3674(2) 0.4601(2) 0.70859(18) 0.0337(7) Uani 1 1 d . . . . .
C30 C 0.2869(3) 0.4343(3) 0.73734(19) 0.0383(8) Uani 1 1 d . . . . .
C31 C 0.2800(3) 0.4487(3) 0.8034(2) 0.0453(9) Uani 1 1 d . . . . .
H31 H 0.2255 0.4330 0.8223 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3480(3) 0.4850(3) 0.8443(2) 0.0472(9) Uani 1 1 d . . . . .
C33 C 0.4282(3) 0.5053(3) 0.81589(19) 0.0420(9) Uani 1 1 d . . . . .
H33 H 0.4766 0.5284 0.8424 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2121(3) 0.3873(3) 0.6967(2) 0.0457(9) Uani 1 1 d . . . . .
C35 C 0.1758(3) 0.4435(3) 0.6383(2) 0.0500(10) Uani 1 1 d . . . . .
H35A H 0.2246 0.4563 0.6095 0.075 Uiso 1 1 calc R U . . .
H35B H 0.1516 0.4984 0.6546 0.075 Uiso 1 1 calc R U . . .
H35C H 0.1283 0.4113 0.6137 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2509(3) 0.3020(3) 0.6707(2) 0.0559(11) Uani 1 1 d . . . . .
H36A H 0.3056 0.3149 0.6481 0.084 Uiso 1 1 calc R U . . .
H36B H 0.2068 0.2745 0.6400 0.084 Uiso 1 1 calc R U . . .
H36C H 0.2650 0.2621 0.7072 0.084 Uiso 1 1 calc R U . . .
C37 C 0.1326(3) 0.3637(4) 0.7370(3) 0.0655(14) Uani 1 1 d . . . . .
H37A H 0.1071 0.4172 0.7548 0.098 Uiso 1 1 calc R U . . .
H37B H 0.1526 0.3250 0.7730 0.098 Uiso 1 1 calc R U . . .
H37C H 0.0870 0.3337 0.7091 0.098 Uiso 1 1 calc R U . . .
C38 C 0.3407(7) 0.4896(8) 0.9186(5) 0.026(2) Uani 0.495(14) 1 d . U P B 1
C39 C 0.4116(9) 0.4307(8) 0.9544(4) 0.059(3) Uani 0.495(14) 1 d . . P B 1
H39A H 0.4714 0.4473 0.9415 0.089 Uiso 0.495(14) 1 calc R U P B 1
H39B H 0.4000 0.3693 0.9428 0.089 Uiso 0.495(14) 1 calc R U P B 1
H39C H 0.4082 0.4381 1.0018 0.089 Uiso 0.495(14) 1 calc R U P B 1
C40 C 0.2463(8) 0.4665(12) 0.9388(5) 0.083(6) Uani 0.495(14) 1 d . . P B 1
H40A H 0.2291 0.4091 0.9209 0.124 Uiso 0.495(14) 1 calc R U P B 1
H40B H 0.2039 0.5109 0.9217 0.124 Uiso 0.495(14) 1 calc R U P B 1
H40C H 0.2456 0.4649 0.9866 0.124 Uiso 0.495(14) 1 calc R U P B 1
C41 C 0.3619(11) 0.5838(7) 0.9377(6) 0.061(4) Uani 0.495(14) 1 d . U P B 1
H41A H 0.4222 0.5987 0.9248 0.092 Uiso 0.495(14) 1 calc R U P B 1
H41B H 0.3589 0.5904 0.9851 0.092 Uiso 0.495(14) 1 calc R U P B 1
H41C H 0.3182 0.6229 0.9154 0.092 Uiso 0.495(14) 1 calc R U P B 1
C51 C 0.2036(18) 0.457(2) 0.1271(11) 0.092(7) Uani 0.40(2) 1 d D . P C 1
H51A H 0.2677 0.4662 0.1218 0.138 Uiso 0.40(2) 1 calc R U P C 1
H51B H 0.1688 0.4959 0.0976 0.138 Uiso 0.40(2) 1 calc R U P C 1
H51C H 0.1883 0.3958 0.1167 0.138 Uiso 0.40(2) 1 calc R U P C 1
C52 C 0.1823(15) 0.476(3) 0.1968(11) 0.097(8) Uani 0.40(2) 1 d D . P C 1
H52A H 0.2387 0.4744 0.2243 0.117 Uiso 0.40(2) 1 calc R U P C 1
H52B H 0.1581 0.5363 0.1989 0.117 Uiso 0.40(2) 1 calc R U P C 1
C53 C 0.1187(14) 0.4163(12) 0.2243(10) 0.087(7) Uani 0.40(2) 1 d D . P C 1
H53A H 0.1172 0.4283 0.2717 0.104 Uiso 0.40(2) 1 calc R U P C 1
H53B H 0.1412 0.3559 0.2193 0.104 Uiso 0.40(2) 1 calc R U P C 1
C54 C 0.0257(11) 0.4203(17) 0.1955(8) 0.077(5) Uani 0.40(2) 1 d D . P C 1
H54A H 0.0258 0.4056 0.1485 0.092 Uiso 0.40(2) 1 calc R U P C 1
H54B H 0.0028 0.4809 0.1993 0.092 Uiso 0.40(2) 1 calc R U P C 1
C55 C -0.0430(13) 0.3515(13) 0.2324(12) 0.083(7) Uani 0.40(2) 1 d D . P C 1
H55A H -0.0197 0.2909 0.2313 0.099 Uiso 0.40(2) 1 calc R U P C 1
H55B H -0.0490 0.3688 0.2786 0.099 Uiso 0.40(2) 1 calc R U P C 1
C56 C -0.1310(13) 0.3577(16) 0.1951(11) 0.095(7) Uani 0.40(2) 1 d D . P C 1
H56A H -0.1757 0.3236 0.2175 0.143 Uiso 0.40(2) 1 calc R U P C 1
H56B H -0.1253 0.3345 0.1509 0.143 Uiso 0.40(2) 1 calc R U P C 1
H56C H -0.1499 0.4191 0.1925 0.143 Uiso 0.40(2) 1 calc R U P C 1
C15A C -0.0879(7) 0.7666(12) 0.4924(8) 0.088(5) Uani 0.58(2) 1 d . . P A 2
H15D H -0.0959 0.7029 0.4925 0.133 Uiso 0.58(2) 1 calc R U P A 2
H15E H -0.0708 0.7855 0.4490 0.133 Uiso 0.58(2) 1 calc R U P A 2
H15F H -0.1441 0.7950 0.5029 0.133 Uiso 0.58(2) 1 calc R U P A 2
C16A C 0.0130(10) 0.8834(9) 0.5295(13) 0.122(9) Uani 0.58(2) 1 d . . P A 2
H16D H 0.0475 0.8834 0.4901 0.183 Uiso 0.58(2) 1 calc R U P A 2
H16E H 0.0492 0.9091 0.5659 0.183 Uiso 0.58(2) 1 calc R U P A 2
H16F H -0.0417 0.9180 0.5215 0.183 Uiso 0.58(2) 1 calc R U P A 2
C17A C -0.0522(11) 0.7738(17) 0.6085(6) 0.121(11) Uani 0.58(2) 1 d . . P A 2
H17D H -0.0133 0.7956 0.6450 0.182 Uiso 0.58(2) 1 calc R U P A 2
H17E H -0.0599 0.7104 0.6130 0.182 Uiso 0.58(2) 1 calc R U P A 2
H17F H -0.1107 0.8026 0.6091 0.182 Uiso 0.58(2) 1 calc R U P A 2
C38A C 0.3276(14) 0.5180(12) 0.9156(10) 0.068(5) Uani 0.505(14) 1 d . U P B 2
C39A C 0.3339(15) 0.4198(11) 0.9525(7) 0.101(6) Uani 0.505(14) 1 d . U P B 2
H39D H 0.3908 0.3917 0.9433 0.152 Uiso 0.505(14) 1 calc R U P B 2
H39E H 0.2841 0.3829 0.9360 0.152 Uiso 0.505(14) 1 calc R U P B 2
H39F H 0.3306 0.4275 0.9999 0.152 Uiso 0.505(14) 1 calc R U P B 2
C40A C 0.2461(14) 0.5554(16) 0.9289(9) 0.122(7) Uani 0.505(14) 1 d . U P B 2
H40D H 0.2444 0.6161 0.9131 0.183 Uiso 0.505(14) 1 calc R U P B 2
H40E H 0.2388 0.5547 0.9762 0.183 Uiso 0.505(14) 1 calc R U P B 2
H40F H 0.1974 0.5221 0.9067 0.183 Uiso 0.505(14) 1 calc R U P B 2
C41A C 0.4101(16) 0.5570(16) 0.9529(9) 0.111(7) Uani 0.505(14) 1 d . U P B 2
H41D H 0.4629 0.5214 0.9448 0.166 Uiso 0.505(14) 1 calc R U P B 2
H41E H 0.4003 0.5575 0.9998 0.166 Uiso 0.505(14) 1 calc R U P B 2
H41F H 0.4197 0.6170 0.9378 0.166 Uiso 0.505(14) 1 calc R U P B 2
C51A C -0.099(3) 0.347(2) 0.2355(13) 0.195(15) Uani 0.60(2) 1 d D . P C 2
H51D H -0.1458 0.3176 0.2078 0.293 Uiso 0.60(2) 1 calc R U P C 2
H51E H -0.1253 0.3981 0.2563 0.293 Uiso 0.60(2) 1 calc R U P C 2
H51F H -0.0761 0.3062 0.2693 0.293 Uiso 0.60(2) 1 calc R U P C 2
C52A C -0.027(2) 0.375(2) 0.1957(17) 0.198(16) Uani 0.60(2) 1 d D . P C 2
H52C H -0.0078 0.3233 0.1705 0.237 Uiso 0.60(2) 1 calc R U P C 2
H52D H -0.0516 0.4183 0.1638 0.237 Uiso 0.60(2) 1 calc R U P C 2
C53A C 0.046(2) 0.410(3) 0.2270(19) 0.32(4) Uani 0.60(2) 1 d D . P C 2
H53C H 0.0702 0.3711 0.2627 0.390 Uiso 0.60(2) 1 calc R U P C 2
H53D H 0.0336 0.4683 0.2450 0.390 Uiso 0.60(2) 1 calc R U P C 2
C54A C 0.108(2) 0.4147(14) 0.1720(17) 0.22(2) Uani 0.60(2) 1 d D . P C 2
H54C H 0.1242 0.3542 0.1596 0.259 Uiso 0.60(2) 1 calc R U P C 2
H54D H 0.0751 0.4412 0.1338 0.259 Uiso 0.60(2) 1 calc R U P C 2
C55A C 0.185(3) 0.460(3) 0.1834(18) 0.29(3) Uani 0.60(2) 1 d D . P C 2
H55C H 0.2091 0.4473 0.2284 0.350 Uiso 0.60(2) 1 calc R U P C 2
H55D H 0.1711 0.5237 0.1815 0.350 Uiso 0.60(2) 1 calc R U P C 2
C56A C 0.258(2) 0.442(2) 0.1368(13) 0.183(17) Uani 0.60(2) 1 d D . P C 2
H56D H 0.3105 0.4181 0.1611 0.274 Uiso 0.60(2) 1 calc R U P C 2
H56E H 0.2743 0.4967 0.1152 0.274 Uiso 0.60(2) 1 calc R U P C 2
H56F H 0.2359 0.3997 0.1038 0.274 Uiso 0.60(2) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O2 2.177(2) . ?
Sm1 O1 2.226(2) . ?
Sm1 O3 2.340(2) . ?
Sm1 O3 2.342(2) 3_666 ?
Sm1 N1 2.649(3) . ?
Sm1 N2 2.674(3) . ?
Sm1 Sm1 3.8556(3) 3_666 ?
O1 C29 1.327(4) . ?
N1 C27 1.493(5) . ?
N1 C23 1.498(5) . ?
N1 C26 1.508(5) . ?
C1 O3 1.425(5) . ?
C1 C3 1.510(8) . ?
C1 C2 1.532(7) . ?
C1 H1 1.0000 . ?
O2 C4 1.333(4) . ?
N2 C19 1.483(5) . ?
N2 C22 1.502(5) . ?
N2 C18 1.506(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 Sm1 2.342(2) 3_666 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.403(5) . ?
C4 C5 1.416(5) . ?
C5 C6 1.398(5) . ?
C5 C10 1.532(6) . ?
C6 C7 1.375(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(6) . ?
C7 C14 1.541(5) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C18 1.502(5) . ?
C10 C12 1.529(7) . ?
C10 C13 1.540(6) . ?
C10 C11 1.543(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.387(18) . ?
C14 C15 1.43(3) . ?
C14 C16A 1.469(18) . ?
C14 C17A 1.482(14) . ?
C14 C15A 1.599(12) . ?
C14 C16 1.659(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.535(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.558(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.530(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.512(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.390(5) . ?
C28 C29 1.410(5) . ?
C29 C30 1.422(5) . ?
C30 C31 1.380(6) . ?
C30 C34 1.537(5) . ?
C31 C32 1.398(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(6) . ?
C32 C38 1.532(11) . ?
C32 C38A 1.59(2) . ?
C33 H33 0.9500 . ?
C34 C37 1.525(6) . ?
C34 C36 1.532(7) . ?
C34 C35 1.547(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.519(13) . ?
C38 C40 1.532(14) . ?
C38 C39 1.545(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 C52 1.506(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.45(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.482(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.68(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.488(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C38A C40A 1.39(3) . ?
C38A C41A 1.54(3) . ?
C38A C39A 1.68(2) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C51A C52A 1.449(18) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A C53A 1.35(4) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.50(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.36(5) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.506(19) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O1 100.27(10) . . ?
O2 Sm1 O3 106.02(9) . . ?
O1 Sm1 O3 87.95(9) . . ?
O2 Sm1 O3 100.29(9) . 3_666 ?
O1 Sm1 O3 152.67(9) . 3_666 ?
O3 Sm1 O3 69.15(10) . 3_666 ?
O2 Sm1 N1 141.27(9) . . ?
O1 Sm1 N1 76.11(9) . . ?
O3 Sm1 N1 112.29(9) . . ?
O3 Sm1 N1 98.36(9) 3_666 . ?
O2 Sm1 N2 74.23(9) . . ?
O1 Sm1 N2 91.98(9) . . ?
O3 Sm1 N2 179.75(10) . . ?
O3 Sm1 N2 110.85(9) 3_666 . ?
N1 Sm1 N2 67.46(9) . . ?
O2 Sm1 Sm1 106.02(7) . 3_666 ?
O1 Sm1 Sm1 121.20(7) . 3_666 ?
O3 Sm1 Sm1 34.59(6) . 3_666 ?
O3 Sm1 Sm1 34.56(6) 3_666 3_666 ?
N1 Sm1 Sm1 108.57(6) . 3_666 ?
N2 Sm1 Sm1 145.41(7) . 3_666 ?
C29 O1 Sm1 136.1(2) . . ?
C27 N1 C23 112.5(3) . . ?
C27 N1 C26 108.1(3) . . ?
C23 N1 C26 106.2(3) . . ?
C27 N1 Sm1 109.4(2) . . ?
C23 N1 Sm1 114.9(2) . . ?
C26 N1 Sm1 105.2(2) . . ?
O3 C1 C3 111.1(4) . . ?
O3 C1 C2 110.5(4) . . ?
C3 C1 C2 112.0(4) . . ?
O3 C1 H1 107.7 . . ?
C3 C1 H1 107.7 . . ?
C2 C1 H1 107.7 . . ?
C4 O2 Sm1 144.7(2) . . ?
C19 N2 C22 104.3(3) . . ?
C19 N2 C18 109.8(3) . . ?
C22 N2 C18 106.1(3) . . ?
C19 N2 Sm1 123.5(2) . . ?
C22 N2 Sm1 111.8(2) . . ?
C18 N2 Sm1 100.3(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 O3 Sm1 131.6(2) . . ?
C1 O3 Sm1 117.5(2) . 3_666 ?
Sm1 O3 Sm1 110.85(10) . 3_666 ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C9 119.3(3) . . ?
O2 C4 C5 122.1(3) . . ?
C9 C4 C5 118.6(3) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 C10 121.2(4) . . ?
C4 C5 C10 121.3(3) . . ?
C7 C6 C5 124.6(4) . . ?
C7 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
C6 C7 C8 116.6(4) . . ?
C6 C7 C14 121.3(4) . . ?
C8 C7 C14 122.0(4) . . ?
C7 C8 C9 122.0(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 C18 119.2(4) . . ?
C4 C9 C18 120.1(3) . . ?
C12 C10 C5 109.2(4) . . ?
C12 C10 C13 107.9(4) . . ?
C5 C10 C13 112.5(4) . . ?
C12 C10 C11 111.5(4) . . ?
C5 C10 C11 109.2(4) . . ?
C13 C10 C11 106.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 117.3(16) . . ?
C16A C14 C17A 120.2(13) . . ?
C17 C14 C7 111.4(8) . . ?
C15 C14 C7 112.4(10) . . ?
C16A C14 C7 108.3(7) . . ?
C17A C14 C7 109.8(6) . . ?
C16A C14 C15A 104.9(10) . . ?
C17A C14 C15A 103.0(11) . . ?
C7 C14 C15A 110.3(5) . . ?
C17 C14 C16 105.9(14) . . ?
C15 C14 C16 98.2(15) . . ?
C7 C14 C16 110.5(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 N2 116.1(3) . . ?
C9 C18 H18A 108.3 . . ?
N2 C18 H18A 108.3 . . ?
C9 C18 H18B 108.3 . . ?
N2 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N2 C19 C20 106.6(4) . . ?
N2 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
N2 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C21 C20 C19 104.9(4) . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
C20 C21 C22 106.2(4) . . ?
C20 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
N2 C22 C23 114.3(3) . . ?
N2 C22 C21 106.2(3) . . ?
C23 C22 C21 112.4(4) . . ?
N2 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C21 C22 H22 107.9 . . ?
N1 C23 C22 111.7(3) . . ?
N1 C23 C24 104.1(3) . . ?
C22 C23 C24 118.8(4) . . ?
N1 C23 H23 107.2 . . ?
C22 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C25 C24 C23 102.2(4) . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C24 C25 C26 102.4(3) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
N1 C26 C25 106.9(3) . . ?
N1 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
N1 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
N1 C27 C28 116.5(3) . . ?
N1 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
N1 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C33 C28 C29 120.7(3) . . ?
C33 C28 C27 120.6(3) . . ?
C29 C28 C27 118.6(3) . . ?
O1 C29 C28 118.4(3) . . ?
O1 C29 C30 122.9(3) . . ?
C28 C29 C30 118.7(3) . . ?
C31 C30 C29 118.1(3) . . ?
C31 C30 C34 121.0(4) . . ?
C29 C30 C34 120.9(4) . . ?
C30 C31 C32 124.1(4) . . ?
C30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C33 C32 C31 116.9(4) . . ?
C33 C32 C38 120.8(5) . . ?
C31 C32 C38 121.7(5) . . ?
C33 C32 C38A 121.6(8) . . ?
C31 C32 C38A 120.5(8) . . ?
C28 C33 C32 121.4(4) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C37 C34 C36 107.9(4) . . ?
C37 C34 C30 112.5(4) . . ?
C36 C34 C30 107.9(4) . . ?
C37 C34 C35 107.3(4) . . ?
C36 C34 C35 109.0(4) . . ?
C30 C34 C35 112.0(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C38 C32 105.9(9) . . ?
C41 C38 C40 109.3(11) . . ?
C32 C38 C40 111.8(8) . . ?
C41 C38 C39 107.5(10) . . ?
C32 C38 C39 111.3(8) . . ?
C40 C38 C39 110.9(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C51 115(3) . . ?
C53 C52 H52A 108.6 . . ?
C51 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.5 . . ?
C52 C53 C54 116.1(19) . . ?
C52 C53 H53A 108.3 . . ?
C54 C53 H53A 108.3 . . ?
C52 C53 H53B 108.3 . . ?
C54 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 112.3(17) . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 106.0(19) . . ?
C56 C55 H55A 110.5 . . ?
C54 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C40A C38A C41A 115.7(19) . . ?
C40A C38A C32 121.6(16) . . ?
C41A C38A C32 113.1(16) . . ?
C40A C38A C39A 108.1(18) . . ?
C41A C38A C39A 95.6(17) . . ?
C32 C38A C39A 97.0(12) . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38A C41A H41D 109.5 . . ?
C38A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C38A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C52A C51A H51D 109.5 . . ?
C52A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C52A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C53A C52A C51A 117(4) . . ?
C53A C52A H52C 108.0 . . ?
C51A C52A H52C 108.0 . . ?
C53A C52A H52D 108.0 . . ?
C51A C52A H52D 108.0 . . ?
H52C C52A H52D 107.2 . . ?
C52A C53A C54A 101(3) . . ?
C52A C53A H53C 111.7 . . ?
C54A C53A H53C 111.7 . . ?
C52A C53A H53D 111.7 . . ?
C54A C53A H53D 111.7 . . ?
H53C C53A H53D 109.4 . . ?
C55A C54A C53A 117(3) . . ?
C55A C54A H54C 108.1 . . ?
C53A C54A H54C 108.1 . . ?
C55A C54A H54D 108.1 . . ?
C53A C54A H54D 108.1 . . ?
H54C C54A H54D 107.3 . . ?
C54A C55A C56A 115(3) . . ?
C54A C55A H55C 108.4 . . ?
C56A C55A H55C 108.4 . . ?
C54A C55A H55D 108.4 . . ?
C56A C55A H55D 108.4 . . ?
H55C C55A H55D 107.5 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 O3 Sm1 -68.9(5) . . . . ?
C2 C1 O3 Sm1 56.0(5) . . . . ?
C3 C1 O3 Sm1 110.0(3) . . . 3_666 ?
C2 C1 O3 Sm1 -125.1(3) . . . 3_666 ?
Sm1 O2 C4 C9 -6.3(6) . . . . ?
Sm1 O2 C4 C5 174.2(3) . . . . ?
O2 C4 C5 C6 -179.8(4) . . . . ?
C9 C4 C5 C6 0.7(6) . . . . ?
O2 C4 C5 C10 0.4(6) . . . . ?
C9 C4 C5 C10 -179.1(4) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C10 C5 C6 C7 179.8(5) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C5 C6 C7 C14 178.9(5) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C14 C7 C8 C9 -179.5(5) . . . . ?
C7 C8 C9 C4 1.4(7) . . . . ?
C7 C8 C9 C18 -175.3(4) . . . . ?
O2 C4 C9 C8 179.1(4) . . . . ?
C5 C4 C9 C8 -1.4(6) . . . . ?
O2 C4 C9 C18 -4.2(6) . . . . ?
C5 C4 C9 C18 175.3(4) . . . . ?
C6 C5 C10 C12 -119.1(4) . . . . ?
C4 C5 C10 C12 60.7(5) . . . . ?
C6 C5 C10 C13 0.7(7) . . . . ?
C4 C5 C10 C13 -179.5(4) . . . . ?
C6 C5 C10 C11 118.7(4) . . . . ?
C4 C5 C10 C11 -61.5(5) . . . . ?
C6 C7 C14 C17 73.7(19) . . . . ?
C8 C7 C14 C17 -107.5(18) . . . . ?
C6 C7 C14 C15 -60.3(18) . . . . ?
C8 C7 C14 C15 118.5(18) . . . . ?
C6 C7 C14 C16A -94.0(12) . . . . ?
C8 C7 C14 C16A 84.8(12) . . . . ?
C6 C7 C14 C17A 133.0(12) . . . . ?
C8 C7 C14 C17A -48.2(13) . . . . ?
C6 C7 C14 C15A 20.2(11) . . . . ?
C8 C7 C14 C15A -161.0(9) . . . . ?
C6 C7 C14 C16 -168.9(12) . . . . ?
C8 C7 C14 C16 9.9(13) . . . . ?
C8 C9 C18 N2 -124.2(4) . . . . ?
C4 C9 C18 N2 59.1(5) . . . . ?
C19 N2 C18 C9 52.1(4) . . . . ?
C22 N2 C18 C9 164.2(3) . . . . ?
Sm1 N2 C18 C9 -79.4(3) . . . . ?
C22 N2 C19 C20 -35.5(4) . . . . ?
C18 N2 C19 C20 77.8(4) . . . . ?
Sm1 N2 C19 C20 -164.4(3) . . . . ?
N2 C19 C20 C21 27.5(5) . . . . ?
C19 C20 C21 C22 -8.8(6) . . . . ?
C19 N2 C22 C23 -95.1(4) . . . . ?
C18 N2 C22 C23 149.0(3) . . . . ?
Sm1 N2 C22 C23 40.6(4) . . . . ?
C19 N2 C22 C21 29.4(4) . . . . ?
C18 N2 C22 C21 -86.5(4) . . . . ?
Sm1 N2 C22 C21 165.1(3) . . . . ?
C20 C21 C22 N2 -12.5(5) . . . . ?
C20 C21 C22 C23 113.2(4) . . . . ?
C27 N1 C23 C22 -89.6(4) . . . . ?
C26 N1 C23 C22 152.2(3) . . . . ?
Sm1 N1 C23 C22 36.4(4) . . . . ?
C27 N1 C23 C24 140.9(3) . . . . ?
C26 N1 C23 C24 22.8(4) . . . . ?
Sm1 N1 C23 C24 -93.0(3) . . . . ?
N2 C22 C23 N1 -52.4(4) . . . . ?
C21 C22 C23 N1 -173.5(3) . . . . ?
N2 C22 C23 C24 68.8(4) . . . . ?
C21 C22 C23 C24 -52.3(5) . . . . ?
N1 C23 C24 C25 -40.1(4) . . . . ?
C22 C23 C24 C25 -165.2(3) . . . . ?
C23 C24 C25 C26 41.3(4) . . . . ?
C27 N1 C26 C25 -118.0(3) . . . . ?
C23 N1 C26 C25 3.0(4) . . . . ?
Sm1 N1 C26 C25 125.2(3) . . . . ?
C24 C25 C26 N1 -27.8(4) . . . . ?
C23 N1 C27 C28 64.8(4) . . . . ?
C26 N1 C27 C28 -178.3(3) . . . . ?
Sm1 N1 C27 C28 -64.2(3) . . . . ?
N1 C27 C28 C33 -115.3(4) . . . . ?
N1 C27 C28 C29 68.3(5) . . . . ?
Sm1 O1 C29 C28 -49.4(5) . . . . ?
Sm1 O1 C29 C30 131.0(3) . . . . ?
C33 C28 C29 O1 175.5(4) . . . . ?
C27 C28 C29 O1 -8.1(5) . . . . ?
C33 C28 C29 C30 -4.9(6) . . . . ?
C27 C28 C29 C30 171.5(3) . . . . ?
O1 C29 C30 C31 -175.4(4) . . . . ?
C28 C29 C30 C31 5.0(6) . . . . ?
O1 C29 C30 C34 7.8(6) . . . . ?
C28 C29 C30 C34 -171.7(4) . . . . ?
C29 C30 C31 C32 -1.8(7) . . . . ?
C34 C30 C31 C32 175.0(4) . . . . ?
C30 C31 C32 C33 -1.7(7) . . . . ?
C30 C31 C32 C38 -172.7(6) . . . . ?
C30 C31 C32 C38A 166.8(9) . . . . ?
C29 C28 C33 C32 1.4(6) . . . . ?
C27 C28 C33 C32 -174.9(4) . . . . ?
C31 C32 C33 C28 2.0(7) . . . . ?
C38 C32 C33 C28 173.0(6) . . . . ?
C38A C32 C33 C28 -166.5(9) . . . . ?
C31 C30 C34 C37 2.2(6) . . . . ?
C29 C30 C34 C37 178.8(4) . . . . ?
C31 C30 C34 C36 -116.8(5) . . . . ?
C29 C30 C34 C36 59.9(5) . . . . ?
C31 C30 C34 C35 123.2(5) . . . . ?
C29 C30 C34 C35 -60.1(5) . . . . ?
C33 C32 C38 C41 59.9(11) . . . . ?
C31 C32 C38 C41 -129.5(9) . . . . ?
C33 C32 C38 C40 178.8(9) . . . . ?
C31 C32 C38 C40 -10.6(13) . . . . ?
C33 C32 C38 C39 -56.7(11) . . . . ?
C31 C32 C38 C39 114.0(8) . . . . ?
C51 C52 C53 C54 -68(3) . . . . ?
C52 C53 C54 C55 -178(2) . . . . ?
C53 C54 C55 C56 -175.6(17) . . . . ?
C33 C32 C38A C40A 133.5(18) . . . . ?
C31 C32 C38A C40A -35(2) . . . . ?
C33 C32 C38A C41A -11(2) . . . . ?
C31 C32 C38A C41A -179.2(14) . . . . ?
C33 C32 C38A C39A -110.3(12) . . . . ?
C31 C32 C38A C39A 81.7(13) . . . . ?
C51A C52A C53A C54A 171(3) . . . . ?
C52A C53A C54A C55A 170(4) . . . . ?
C53A C54A C55A C56A 162(3) . . . . ?

_refine_diff_density_max         1.574
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_SmtBuOHOiPr
_database_code_depnum_ccdc_archive 'CCDC 1844093'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C79 H124 N4 O6 Sm2), 3(C7 H8), C6 H14'
_chemical_formula_sum            'C185 H286 N8 O12 Sm4'
_chemical_formula_weight         3415.60

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3821(4)
_cell_length_b                   20.7041(7)
_cell_length_c                   21.4578(8)
_cell_angle_alpha                66.212(3)
_cell_angle_beta                 77.270(3)
_cell_angle_gamma                87.858(3)
_cell_volume                     4505.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15480
_cell_measurement_theta_min      3.7970
_cell_measurement_theta_max      30.1480

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_T_min  0.90187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_oxdiff_exptl_absorpt_empirical_full_max 1.161
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            45044
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.421
_diffrn_reflns_theta_max         30.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             23204
_reflns_number_gt                18123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
one solvent molecule of toluene is disordered and 
lying close to a centre of inversion and
therefore was refined with 50% occupation and PART -1. 
All toluene atoms within the disorder were refined with geometric constraints. 
Two t-Bu groups are disordered in the ratio 80/20 (C35-C38/C35A-C38A)
and 1:1 (C54-C55/C54A-C55A)and were refined with bond lengths and ADP restrsints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+3.4223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23204
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.71059(2) 0.38573(2) 0.27626(2) 0.01677(3) Uani 1 1 d . . . . .
O1 O 0.67464(15) 0.35186(9) 0.19781(9) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.88198(17) 0.30006(12) 0.26185(10) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.6959(2) 0.30120(14) 0.17379(13) 0.0202(5) Uani 1 1 d . . . . .
Sm2 Sm 0.72733(2) 0.58706(2) 0.20059(2) 0.01718(3) Uani 1 1 d . . . . .
O2 O 0.57405(15) 0.31558(10) 0.36454(9) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.81930(18) 0.34256(12) 0.38132(11) 0.0219(5) Uani 1 1 d . . . . .
C2 C 0.6537(2) 0.30290(14) 0.11575(13) 0.0211(5) Uani 1 1 d . . . . .
O3 O 0.60288(15) 0.48675(9) 0.24286(9) 0.0236(4) Uani 1 1 d . . . . .
N3 N 0.94110(18) 0.65396(12) 0.16927(11) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.6826(2) 0.24773(15) 0.09422(14) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.6541 0.2486 0.0555 0.028 Uiso 1 1 calc R U . . .
O4 O 0.84520(18) 0.48558(9) 0.23394(9) 0.0278(4) Uani 1 1 d . . . . .
H4 H 0.9298 0.4855 0.2307 0.033 Uiso 1 1 calc R U . . .
N4 N 0.83528(17) 0.61722(11) 0.07210(10) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.7503(2) 0.19196(15) 0.12587(14) 0.0242(6) Uani 1 1 d . . . . .
O5 O 0.71922(16) 0.62940(10) 0.27866(9) 0.0252(4) Uani 1 1 d . . . . .
C5 C 0.7894(2) 0.19146(14) 0.18322(14) 0.0249(6) Uani 1 1 d . . . . .
H5 H 0.8358 0.1539 0.2063 0.030 Uiso 1 1 calc R U . . .
O6 O 0.61152(16) 0.66472(10) 0.14140(9) 0.0261(4) Uani 1 1 d . . . . .
C6 C 0.7625(2) 0.24430(14) 0.20750(14) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.5759(2) 0.36185(15) 0.07927(14) 0.0254(6) Uani 1 1 d . . . . .
C8 C 0.4555(2) 0.35699(17) 0.13051(16) 0.0344(7) Uani 1 1 d . . . . .
H8A H 0.4125 0.3115 0.1442 0.052 Uiso 1 1 calc R U . . .
H8B H 0.4063 0.3956 0.1080 0.052 Uiso 1 1 calc R U . . .
H8C H 0.4708 0.3608 0.1721 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6413(2) 0.43477(15) 0.05362(14) 0.0274(6) Uani 1 1 d . . . . .
H9A H 0.6602 0.4409 0.0934 0.041 Uiso 1 1 calc R U . . .
H9B H 0.5892 0.4719 0.0318 0.041 Uiso 1 1 calc R U . . .
H9C H 0.7163 0.4380 0.0194 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5476(3) 0.35649(17) 0.01462(16) 0.0363(7) Uani 1 1 d . . . . .
H10A H 0.6233 0.3576 -0.0183 0.054 Uiso 1 1 calc R U . . .
H10B H 0.5008 0.3964 -0.0080 0.054 Uiso 1 1 calc R U . . .
H10C H 0.5009 0.3121 0.0289 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7846(2) 0.13345(16) 0.09930(16) 0.0305(6) Uani 1 1 d . . . . .
C12 C 0.7359(3) 0.06243(17) 0.15641(18) 0.0457(8) Uani 1 1 d . . . . .
H12A H 0.7561 0.0255 0.1389 0.069 Uiso 1 1 calc R U . . .
H12B H 0.6481 0.0627 0.1709 0.069 Uiso 1 1 calc R U . . .
H12C H 0.7720 0.0530 0.1965 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9213(3) 0.1351(2) 0.0761(2) 0.0515(10) Uani 1 1 d . . . . .
H13A H 0.9577 0.1272 0.1158 0.077 Uiso 1 1 calc R U . . .
H13B H 0.9508 0.1813 0.0386 0.077 Uiso 1 1 calc R U . . .
H13C H 0.9433 0.0980 0.0591 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7332(3) 0.14436(18) 0.03508(17) 0.0419(8) Uani 1 1 d . . . . .
H14A H 0.7580 0.1066 0.0193 0.063 Uiso 1 1 calc R U . . .
H14B H 0.7640 0.1902 -0.0027 0.063 Uiso 1 1 calc R U . . .
H14C H 0.6449 0.1432 0.0479 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8033(2) 0.23871(14) 0.27177(13) 0.0228(5) Uani 1 1 d . . . . .
H15A H 0.7309 0.2335 0.3092 0.027 Uiso 1 1 calc R U . . .
H15B H 0.8477 0.1952 0.2880 0.027 Uiso 1 1 calc R U . . .
C16 C 0.9706(2) 0.32484(16) 0.19453(13) 0.0273(6) Uani 1 1 d . . . . .
H16A H 0.9330 0.3548 0.1558 0.033 Uiso 1 1 calc R U . . .
H16B H 1.0057 0.2845 0.1848 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0651(3) 0.36704(18) 0.20392(15) 0.0365(7) Uani 1 1 d . . . . .
H17A H 1.0397 0.4154 0.1965 0.044 Uiso 1 1 calc R U . . .
H17B H 1.1432 0.3703 0.1711 0.044 Uiso 1 1 calc R U . . .
C18 C 1.0743(3) 0.3255(2) 0.27874(15) 0.0421(8) Uani 1 1 d . . . . .
H18A H 1.0838 0.3578 0.3012 0.050 Uiso 1 1 calc R U . . .
H18B H 1.1444 0.2956 0.2807 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9556(2) 0.27923(16) 0.31599(13) 0.0257(6) Uani 1 1 d . . . . .
H19 H 0.9773 0.2295 0.3247 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8830(2) 0.27714(14) 0.38624(13) 0.0215(5) Uani 1 1 d . . . . .
H20 H 0.8215 0.2365 0.4071 0.026 Uiso 1 1 calc R U . . .
C21 C 0.9640(2) 0.26652(16) 0.43800(14) 0.0291(6) Uani 1 1 d . . . . .
H21A H 1.0392 0.2446 0.4254 0.035 Uiso 1 1 calc R U . . .
H21B H 0.9214 0.2361 0.4863 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9917(3) 0.34167(17) 0.43136(16) 0.0339(7) Uani 1 1 d . . . . .
H22A H 0.9703 0.3440 0.4777 0.041 Uiso 1 1 calc R U . . .
H22B H 1.0784 0.3559 0.4108 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9139(3) 0.38966(16) 0.38310(16) 0.0334(7) Uani 1 1 d . . . . .
H23A H 0.8760 0.4242 0.4013 0.040 Uiso 1 1 calc R U . . .
H23B H 0.9639 0.4159 0.3356 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7208(2) 0.32871(15) 0.44610(13) 0.0249(6) Uani 1 1 d . . . . .
H24A H 0.7592 0.3240 0.4847 0.030 Uiso 1 1 calc R U . . .
H24B H 0.6717 0.3707 0.4373 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6374(2) 0.26473(15) 0.47015(13) 0.0221(5) Uani 1 1 d . . . . .
C26 C 0.5627(2) 0.26196(14) 0.42693(13) 0.0198(5) Uani 1 1 d . . . . .
C27 C 0.4778(2) 0.20413(15) 0.45136(13) 0.0225(5) Uani 1 1 d . . . . .
C28 C 0.4716(2) 0.15217(16) 0.51822(15) 0.0306(6) Uani 1 1 d . . . . .
H28 H 0.4143 0.1134 0.5351 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5450(3) 0.15381(17) 0.56200(15) 0.0330(7) Uani 1 1 d . . . . .
C30 C 0.6278(2) 0.21083(16) 0.53629(13) 0.0283(6) Uani 1 1 d . . . . .
H30 H 0.6795 0.2132 0.5646 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3916(2) 0.20088(17) 0.40673(15) 0.0305(6) Uani 1 1 d . . . . .
C32 C 0.3073(3) 0.1338(2) 0.44299(18) 0.0500(10) Uani 1 1 d . . . . .
H32A H 0.3554 0.0921 0.4515 0.075 Uiso 1 1 calc R U . . .
H32B H 0.2533 0.1343 0.4130 0.075 Uiso 1 1 calc R U . . .
H32C H 0.2594 0.1322 0.4876 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4625(3) 0.20131(19) 0.33647(16) 0.0407(8) Uani 1 1 d . . . . .
H33A H 0.5114 0.2459 0.3096 0.061 Uiso 1 1 calc R U . . .
H33B H 0.4058 0.1967 0.3099 0.061 Uiso 1 1 calc R U . . .
H33C H 0.5153 0.1616 0.3452 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3129(3) 0.26463(19) 0.39361(17) 0.0427(8) Uani 1 1 d . . . . .
H34A H 0.2653 0.2629 0.4384 0.064 Uiso 1 1 calc R U . . .
H34B H 0.2584 0.2634 0.3644 0.064 Uiso 1 1 calc R U . . .
H34C H 0.3645 0.3084 0.3696 0.064 Uiso 1 1 calc R U . . .
C35 C 0.5295(3) 0.0951(2) 0.63580(17) 0.0488(9) Uani 1 1 d D . . . .
C36 C 0.4007(5) 0.1008(3) 0.6775(2) 0.076(2) Uani 0.806(6) 1 d D . P A 1
H36A H 0.3890 0.0663 0.7261 0.114 Uiso 0.806(6) 1 calc R U P A 1
H36B H 0.3395 0.0911 0.6562 0.114 Uiso 0.806(6) 1 calc R U P A 1
H36C H 0.3932 0.1486 0.6763 0.114 Uiso 0.806(6) 1 calc R U P A 1
C37 C 0.5404(5) 0.0238(3) 0.6334(3) 0.0666(17) Uani 0.806(6) 1 d D . P A 1
H37A H 0.5234 -0.0130 0.6811 0.100 Uiso 0.806(6) 1 calc R U P A 1
H37B H 0.6225 0.0201 0.6092 0.100 Uiso 0.806(6) 1 calc R U P A 1
H37C H 0.4826 0.0175 0.6082 0.100 Uiso 0.806(6) 1 calc R U P A 1
C38 C 0.6191(5) 0.1059(3) 0.6744(2) 0.077(2) Uani 0.806(6) 1 d D . P A 1
H38A H 0.6034 0.0690 0.7220 0.116 Uiso 0.806(6) 1 calc R U P A 1
H38B H 0.6102 0.1524 0.6762 0.116 Uiso 0.806(6) 1 calc R U P A 1
H38C H 0.7014 0.1033 0.6497 0.116 Uiso 0.806(6) 1 calc R U P A 1
C36A C 0.4536(18) 0.0282(8) 0.6487(9) 0.046(5) Uani 0.194(6) 1 d D U P A 2
H36D H 0.4664 -0.0110 0.6910 0.069 Uiso 0.194(6) 1 calc R U P A 2
H36E H 0.4786 0.0154 0.6086 0.069 Uiso 0.194(6) 1 calc R U P A 2
H36F H 0.3679 0.0381 0.6546 0.069 Uiso 0.194(6) 1 calc R U P A 2
C37A C 0.6553(14) 0.0603(11) 0.6407(10) 0.058(6) Uani 0.194(6) 1 d D U P A 2
H37D H 0.6498 0.0235 0.6877 0.087 Uiso 0.194(6) 1 calc R U P A 2
H37E H 0.7176 0.0967 0.6309 0.087 Uiso 0.194(6) 1 calc R U P A 2
H37F H 0.6764 0.0394 0.6063 0.087 Uiso 0.194(6) 1 calc R U P A 2
C38A C 0.485(2) 0.1231(11) 0.6908(9) 0.065(7) Uani 0.194(6) 1 d D U P A 2
H38D H 0.4650 0.0837 0.7369 0.098 Uiso 0.194(6) 1 calc R U P A 2
H38E H 0.4121 0.1491 0.6816 0.098 Uiso 0.194(6) 1 calc R U P A 2
H38F H 0.5473 0.1550 0.6897 0.098 Uiso 0.194(6) 1 calc R U P A 2
C39 C 0.4760(2) 0.47348(17) 0.25017(17) 0.0369(7) Uani 1 1 d . . . . .
H39 H 0.4608 0.4217 0.2645 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4053(3) 0.4929(3) 0.3072(2) 0.0777(15) Uani 1 1 d . . . . .
H40A H 0.4315 0.4659 0.3507 0.117 Uiso 1 1 calc R U . . .
H40B H 0.3192 0.4818 0.3140 0.117 Uiso 1 1 calc R U . . .
H40C H 0.4190 0.5436 0.2942 0.117 Uiso 1 1 calc R U . . .
C41 C 0.4393(3) 0.51225(18) 0.18195(18) 0.0409(8) Uani 1 1 d . . . . .
H41A H 0.4493 0.5633 0.1682 0.061 Uiso 1 1 calc R U . . .
H41B H 0.3546 0.4993 0.1873 0.061 Uiso 1 1 calc R U . . .
H41C H 0.4900 0.4994 0.1459 0.061 Uiso 1 1 calc R U . . .
C42 C 0.7725(2) 0.67785(14) 0.29101(13) 0.0234(5) Uani 1 1 d . . . . .
C43 C 0.7449(2) 0.68106(15) 0.35724(14) 0.0278(6) Uani 1 1 d . . . . .
C44 C 0.8082(3) 0.73270(16) 0.36544(15) 0.0328(7) Uani 1 1 d . . . . .
H44 H 0.7898 0.7353 0.4097 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8959(3) 0.78024(16) 0.31304(16) 0.0330(7) Uani 1 1 d . . . . .
C46 C 0.9199(3) 0.77589(15) 0.24853(15) 0.0295(6) Uani 1 1 d . . . . .
H46 H 0.9796 0.8078 0.2114 0.035 Uiso 1 1 calc R U . . .
C47 C 0.8594(2) 0.72649(15) 0.23666(14) 0.0246(6) Uani 1 1 d . . . . .
C48 C 0.6485(3) 0.62983(17) 0.41700(15) 0.0345(7) Uani 1 1 d . . . . .
C49 C 0.6825(3) 0.55299(18) 0.43349(17) 0.0457(8) Uani 1 1 d . . . . .
H49A H 0.6837 0.5422 0.3929 0.068 Uiso 1 1 calc R U . . .
H49B H 0.6230 0.5209 0.4738 0.068 Uiso 1 1 calc R U . . .
H49C H 0.7626 0.5469 0.4443 0.068 Uiso 1 1 calc R U . . .
C50 C 0.5256(3) 0.64125(19) 0.39678(17) 0.0420(8) Uani 1 1 d . . . . .
H50A H 0.5035 0.6898 0.3882 0.063 Uiso 1 1 calc R U . . .
H50B H 0.4642 0.6081 0.4349 0.063 Uiso 1 1 calc R U . . .
H50C H 0.5307 0.6332 0.3543 0.063 Uiso 1 1 calc R U . . .
C51 C 0.6346(3) 0.6418(2) 0.48425(16) 0.0495(9) Uani 1 1 d . . . . .
H51A H 0.7115 0.6347 0.4989 0.074 Uiso 1 1 calc R U . . .
H51B H 0.5722 0.6081 0.5212 0.074 Uiso 1 1 calc R U . . .
H51C H 0.6112 0.6901 0.4756 0.074 Uiso 1 1 calc R U . . .
C52 C 0.9679(3) 0.8340(2) 0.3248(2) 0.0517(10) Uani 1 1 d D . . . .
C53 C 0.9162(4) 0.8395(2) 0.3934(2) 0.0693(13) Uani 1 1 d . . . . .
H53A H 0.9669 0.8732 0.3989 0.104 Uiso 0.526(19) 1 calc R U P B 1
H53B H 0.9140 0.7930 0.4319 0.104 Uiso 0.526(19) 1 calc R U P B 1
H53C H 0.8342 0.8559 0.3941 0.104 Uiso 0.526(19) 1 calc R U P B 1
H53D H 0.9623 0.8766 0.3969 0.104 Uiso 0.474(19) 1 calc R U P B 2
H53E H 0.9213 0.7942 0.4321 0.104 Uiso 0.474(19) 1 calc R U P B 2
H53F H 0.8316 0.8514 0.3960 0.104 Uiso 0.474(19) 1 calc R U P B 2
C54 C 1.1034(8) 0.8300(10) 0.3011(11) 0.097(5) Uani 0.526(19) 1 d D U P B 1
H54A H 1.1457 0.8713 0.2992 0.146 Uiso 0.526(19) 1 calc R U P B 1
H54B H 1.1214 0.8293 0.2545 0.146 Uiso 0.526(19) 1 calc R U P B 1
H54C H 1.1303 0.7868 0.3342 0.146 Uiso 0.526(19) 1 calc R U P B 1
C55 C 0.9469(11) 0.9101(5) 0.2675(5) 0.052(3) Uani 0.526(19) 1 d D U P B 1
H55A H 0.9898 0.9471 0.2728 0.079 Uiso 0.526(19) 1 calc R U P B 1
H55B H 0.8604 0.9180 0.2743 0.079 Uiso 0.526(19) 1 calc R U P B 1
H55C H 0.9776 0.9115 0.2206 0.079 Uiso 0.526(19) 1 calc R U P B 1
C54A C 1.0880(9) 0.7942(7) 0.3453(9) 0.065(4) Uani 0.474(19) 1 d D U P B 2
H54D H 1.1376 0.8244 0.3559 0.097 Uiso 0.474(19) 1 calc R U P B 2
H54E H 1.1343 0.7846 0.3060 0.097 Uiso 0.474(19) 1 calc R U P B 2
H54F H 1.0646 0.7495 0.3864 0.097 Uiso 0.474(19) 1 calc R U P B 2
C55A C 1.0073(19) 0.9011(7) 0.2651(7) 0.086(5) Uani 0.474(19) 1 d D U P B 2
H55D H 1.0375 0.9343 0.2807 0.129 Uiso 0.474(19) 1 calc R U P B 2
H55E H 0.9391 0.9207 0.2437 0.129 Uiso 0.474(19) 1 calc R U P B 2
H55F H 1.0718 0.8933 0.2306 0.129 Uiso 0.474(19) 1 calc R U P B 2
C56 C 0.8912(2) 0.72274(14) 0.16633(13) 0.0226(5) Uani 1 1 d . . . . .
H56A H 0.8181 0.7298 0.1470 0.027 Uiso 1 1 calc R U . . .
H56B H 0.9515 0.7617 0.1341 0.027 Uiso 1 1 calc R U . . .
C57 C 1.0267(2) 0.63080(17) 0.21656(16) 0.0326(7) Uani 1 1 d . . . . .
H57A H 0.9828 0.6031 0.2653 0.039 Uiso 1 1 calc R U . . .
H57B H 1.0697 0.6723 0.2150 0.039 Uiso 1 1 calc R U . . .
C58 C 1.1157(3) 0.58547(18) 0.19074(17) 0.0381(7) Uani 1 1 d . . . . .
H58A H 1.1014 0.5351 0.2237 0.046 Uiso 1 1 calc R U . . .
H58B H 1.1997 0.6010 0.1860 0.046 Uiso 1 1 calc R U . . .
C59 C 1.0937(3) 0.59578(18) 0.11984(17) 0.0380(7) Uani 1 1 d . . . . .
H59A H 1.0514 0.5532 0.1231 0.046 Uiso 1 1 calc R U . . .
H59B H 1.1708 0.6055 0.0846 0.046 Uiso 1 1 calc R U . . .
C60 C 1.0147(2) 0.65962(15) 0.10050(14) 0.0247(6) Uani 1 1 d . . . . .
H60 H 1.0701 0.7028 0.0817 0.030 Uiso 1 1 calc R U . . .
C61 C 0.9396(2) 0.67002(14) 0.04647(13) 0.0219(5) Uani 1 1 d . . . . .
H61 H 0.9082 0.7184 0.0324 0.026 Uiso 1 1 calc R U . . .
C62 C 1.0142(3) 0.66278(15) -0.01934(14) 0.0301(6) Uani 1 1 d . . . . .
H62A H 0.9867 0.6948 -0.0615 0.036 Uiso 1 1 calc R U . . .
H62B H 1.1009 0.6741 -0.0257 0.036 Uiso 1 1 calc R U . . .
C63 C 0.9922(3) 0.58491(16) -0.00605(15) 0.0314(6) Uani 1 1 d . . . . .
H63A H 1.0650 0.5584 0.0035 0.038 Uiso 1 1 calc R U . . .
H63B H 0.9716 0.5814 -0.0471 0.038 Uiso 1 1 calc R U . . .
C64 C 0.8856(2) 0.55532(14) 0.05831(14) 0.0239(5) Uani 1 1 d . . . . .
H64A H 0.8232 0.5308 0.0487 0.029 Uiso 1 1 calc R U . . .
H64B H 0.9138 0.5213 0.0993 0.029 Uiso 1 1 calc R U . . .
C65 C 0.7437(2) 0.64491(14) 0.02739(13) 0.0229(5) Uani 1 1 d . . . . .
H65A H 0.7810 0.6482 -0.0202 0.028 Uiso 1 1 calc R U . . .
H65B H 0.6746 0.6096 0.0467 0.028 Uiso 1 1 calc R U . . .
C66 C 0.6957(2) 0.71505(14) 0.02092(14) 0.0230(5) Uani 1 1 d . . . . .
C67 C 0.6229(2) 0.72040(14) 0.08052(14) 0.0227(5) Uani 1 1 d . . . . .
C68 C 0.5642(2) 0.78361(15) 0.07333(15) 0.0286(6) Uani 1 1 d . . . . .
C69 C 0.5841(3) 0.83852(15) 0.00653(16) 0.0312(6) Uani 1 1 d . . . . .
H69 H 0.5449 0.8811 0.0014 0.037 Uiso 1 1 calc R U . . .
C70 C 0.6571(3) 0.83482(15) -0.05237(15) 0.0306(6) Uani 1 1 d . . . . .
C71 C 0.7126(2) 0.77144(15) -0.04378(15) 0.0290(6) Uani 1 1 d . . . . .
H71 H 0.7632 0.7669 -0.0832 0.035 Uiso 1 1 calc R U . . .
C72 C 0.4788(3) 0.79082(17) 0.13622(17) 0.0397(8) Uani 1 1 d . . . . .
C73 C 0.3738(3) 0.7346(2) 0.1645(2) 0.0562(10) Uani 1 1 d . . . . .
H73A H 0.4057 0.6874 0.1783 0.084 Uiso 1 1 calc R U . . .
H73B H 0.3293 0.7424 0.1280 0.084 Uiso 1 1 calc R U . . .
H73C H 0.3194 0.7382 0.2051 0.084 Uiso 1 1 calc R U . . .
C74 C 0.5472(4) 0.7816(2) 0.19330(19) 0.0560(10) Uani 1 1 d . . . . .
H74A H 0.6135 0.8179 0.1745 0.084 Uiso 1 1 calc R U . . .
H74B H 0.5799 0.7347 0.2088 0.084 Uiso 1 1 calc R U . . .
H74C H 0.4919 0.7864 0.2330 0.084 Uiso 1 1 calc R U . . .
C75 C 0.4236(4) 0.86306(19) 0.1170(2) 0.0566(10) Uani 1 1 d . . . . .
H75A H 0.3697 0.8648 0.1586 0.085 Uiso 1 1 calc R U . . .
H75B H 0.3777 0.8702 0.0813 0.085 Uiso 1 1 calc R U . . .
H75C H 0.4881 0.9003 0.0987 0.085 Uiso 1 1 calc R U . . .
C76 C 0.6758(3) 0.89518(16) -0.12556(16) 0.0377(7) Uani 1 1 d . . . . .
C77 C 0.8099(3) 0.9157(2) -0.15604(19) 0.0551(10) Uani 1 1 d . . . . .
H77A H 0.8441 0.9278 -0.1238 0.083 Uiso 1 1 calc R U . . .
H77B H 0.8206 0.9566 -0.2010 0.083 Uiso 1 1 calc R U . . .
H77C H 0.8511 0.8759 -0.1629 0.083 Uiso 1 1 calc R U . . .
C78 C 0.6125(3) 0.96152(17) -0.12350(19) 0.0518(9) Uani 1 1 d . . . . .
H78A H 0.5254 0.9505 -0.1064 0.078 Uiso 1 1 calc R U . . .
H78B H 0.6289 0.9994 -0.1706 0.078 Uiso 1 1 calc R U . . .
H78C H 0.6431 0.9769 -0.0921 0.078 Uiso 1 1 calc R U . . .
C79 C 0.6241(3) 0.87081(18) -0.17349(17) 0.0463(9) Uani 1 1 d . . . . .
H79A H 0.6682 0.8309 -0.1784 0.069 Uiso 1 1 calc R U . . .
H79B H 0.6328 0.9099 -0.2196 0.069 Uiso 1 1 calc R U . . .
H79C H 0.5386 0.8561 -0.1531 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1645(5) 0.6116(3) 0.3602(2) 0.0829(14) Uani 1 1 d . . . . .
H80A H 0.1042 0.6473 0.3516 0.124 Uiso 1 1 calc R U . . .
H80B H 0.2084 0.6111 0.3156 0.124 Uiso 1 1 calc R U . . .
H80C H 0.2214 0.6229 0.3831 0.124 Uiso 1 1 calc R U . . .
C81 C 0.1025(4) 0.5399(2) 0.4066(2) 0.0698(12) Uani 1 1 d . . . . .
H81A H 0.0474 0.5283 0.3822 0.084 Uiso 1 1 calc R U . . .
H81B H 0.1640 0.5041 0.4141 0.084 Uiso 1 1 calc R U . . .
C82 C 0.0320(4) 0.5347(2) 0.47582(19) 0.0559(10) Uani 1 1 d . . . . .
H82A H 0.0877 0.5466 0.4996 0.067 Uiso 1 1 calc R U . . .
H82B H -0.0285 0.5711 0.4677 0.067 Uiso 1 1 calc R U . . .
C83 C 1.1038(4) 0.0455(3) 0.3615(3) 0.0915(17) Uani 1 1 d . . . . .
H83A H 1.1092 0.0064 0.3464 0.137 Uiso 1 1 calc R U . . .
H83B H 1.1465 0.0345 0.3992 0.137 Uiso 1 1 calc R U . . .
H83C H 1.1406 0.0889 0.3219 0.137 Uiso 1 1 calc R U . . .
C84 C 0.9756(4) 0.0555(2) 0.3869(2) 0.0588(10) Uani 1 1 d . . . . .
C85 C 0.8860(4) 0.0435(2) 0.3589(3) 0.0668(12) Uani 1 1 d . . . . .
H85 H 0.9058 0.0277 0.3222 0.080 Uiso 1 1 calc R U . . .
C86 C 0.7688(5) 0.0540(3) 0.3828(4) 0.117(3) Uani 1 1 d . . . . .
H86 H 0.7085 0.0457 0.3622 0.140 Uiso 1 1 calc R U . . .
C87 C 0.7360(7) 0.0762(4) 0.4358(5) 0.152(5) Uani 1 1 d . . . . .
H87 H 0.6541 0.0832 0.4526 0.182 Uiso 1 1 calc R U . . .
C89 C 0.8264(8) 0.0881(3) 0.4637(4) 0.128(3) Uani 1 1 d . . . . .
H89 H 0.8052 0.1039 0.5003 0.153 Uiso 1 1 calc R U . . .
C90 C 0.9446(5) 0.0784(2) 0.4418(2) 0.0833(16) Uani 1 1 d . . . . .
H90 H 1.0044 0.0868 0.4627 0.100 Uiso 1 1 calc R U . . .
C91 C 0.0753(5) 0.0197(4) -0.0142(4) 0.0459(19) Uani 0.5 1 d G . P C -1
C92 C 0.0046(8) 0.0466(3) -0.0632(3) 0.060(3) Uani 0.5 1 d G . P C -1
H92 H 0.0358 0.0847 -0.1068 0.073 Uiso 0.5 1 calc R U P C -1
C93 C -0.1117(7) 0.0178(4) -0.0485(4) 0.072(3) Uani 0.5 1 d G . P C -1
H93 H -0.1600 0.0362 -0.0821 0.086 Uiso 0.5 1 calc R U P C -1
C94 C -0.1574(5) -0.0380(4) 0.0152(4) 0.065(4) Uani 0.5 1 d G . P C -1
H94 H -0.2369 -0.0577 0.0253 0.078 Uiso 0.5 1 calc R U P C -1
C95 C -0.0867(7) -0.0649(3) 0.0643(3) 0.055(2) Uani 0.5 1 d G . P C -1
H95 H -0.1179 -0.1031 0.1078 0.066 Uiso 0.5 1 calc R U P C -1
C96 C 0.0296(6) -0.0361(4) 0.0496(3) 0.061(3) Uani 0.5 1 d G . P C -1
H96 H 0.0779 -0.0545 0.0831 0.073 Uiso 0.5 1 calc R U P C -1
C97 C 0.1994(17) 0.0547(10) -0.0328(9) 0.134(7) Uani 0.5 1 d . . P C -1
H97A H 0.2565 0.0186 -0.0159 0.201 Uiso 0.5 1 calc R U P C -1
H97B H 0.1973 0.0882 -0.0109 0.201 Uiso 0.5 1 calc R U P C -1
H97C H 0.2249 0.0799 -0.0837 0.201 Uiso 0.5 1 calc R U P C -1


_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
Sm1 O2 2.1829(17) . ?
Sm1 O1 2.1842(16) . ?
Sm1 O3 2.3189(18) . ?
Sm1 O4 2.3568(18) . ?
Sm1 N2 2.633(2) . ?
Sm1 N1 2.639(2) . ?
Sm1 Sm2 3.8093(2) . ?
O1 C1 1.337(3) . ?
N1 C16 1.472(3) . ?
N1 C19 1.495(3) . ?
N1 C15 1.498(3) . ?
C1 C6 1.405(4) . ?
C1 C2 1.417(3) . ?
Sm2 O5 2.1665(17) . ?
Sm2 O6 2.2063(18) . ?
Sm2 O3 2.2971(17) . ?
Sm2 O4 2.3930(19) . ?
Sm2 N4 2.584(2) . ?
Sm2 N3 2.659(2) . ?
O2 C26 1.333(3) . ?
N2 C20 1.489(3) . ?
N2 C23 1.496(3) . ?
N2 C24 1.513(3) . ?
C2 C3 1.399(4) . ?
C2 C7 1.530(4) . ?
O3 C39 1.442(3) . ?
N3 C60 1.489(3) . ?
N3 C57 1.489(3) . ?
N3 C56 1.496(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
O4 H4 0.9500 . ?
N4 C61 1.493(3) . ?
N4 C64 1.495(3) . ?
N4 C65 1.512(3) . ?
C4 C5 1.394(4) . ?
C4 C11 1.539(4) . ?
O5 C42 1.332(3) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
O6 C67 1.332(3) . ?
C6 C15 1.510(3) . ?
C7 C8 1.534(4) . ?
C7 C10 1.537(4) . ?
C7 C9 1.540(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.510(4) . ?
C11 C13 1.522(4) . ?
C11 C14 1.546(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.510(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.544(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.540(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.542(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.499(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.391(4) . ?
C25 C26 1.407(3) . ?
C26 C27 1.414(4) . ?
C27 C28 1.392(4) . ?
C27 C31 1.535(3) . ?
C28 C29 1.398(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C35 1.535(4) . ?
C30 H30 0.9500 . ?
C31 C34 1.532(4) . ?
C31 C32 1.534(4) . ?
C31 C33 1.542(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.498(6) . ?
C35 C38A 1.502(12) . ?
C35 C38 1.521(5) . ?
C35 C36A 1.553(12) . ?
C35 C36 1.568(6) . ?
C35 C37A 1.584(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 C40 1.498(5) . ?
C39 C41 1.503(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.404(4) . ?
C42 C43 1.414(3) . ?
C43 C44 1.399(4) . ?
C43 C48 1.531(4) . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 C52 1.537(4) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C56 1.506(3) . ?
C48 C51 1.534(4) . ?
C48 C50 1.537(4) . ?
C48 C49 1.538(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C55A 1.460(10) . ?
C52 C53 1.509(5) . ?
C52 C54 1.525(10) . ?
C52 C55 1.609(9) . ?
C52 C54A 1.622(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.522(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.525(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.536(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.531(4) . ?
C60 H60 1.0000 . ?
C61 C62 1.540(3) . ?
C61 H61 1.0000 . ?
C62 C63 1.540(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.546(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.496(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C71 1.385(4) . ?
C66 C67 1.405(4) . ?
C67 C68 1.414(4) . ?
C68 C69 1.400(4) . ?
C68 C72 1.537(4) . ?
C69 C70 1.379(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.396(4) . ?
C70 C76 1.537(4) . ?
C71 H71 0.9500 . ?
C72 C75 1.532(4) . ?
C72 C74 1.537(5) . ?
C72 C73 1.538(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.524(5) . ?
C76 C79 1.538(4) . ?
C76 C78 1.539(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.506(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.488(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C82 1.487(8) 2_566 ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.479(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.368(6) . ?
C84 C90 1.411(6) . ?
C85 C86 1.363(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.366(11) . ?
C86 H86 0.9500 . ?
C87 C89 1.374(11) . ?
C87 H87 0.9500 . ?
C89 C90 1.360(8) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.508(17) . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O1 97.42(7) . . ?
O2 Sm1 O3 99.01(6) . . ?
O1 Sm1 O3 95.17(6) . . ?
O2 Sm1 O4 145.60(6) . . ?
O1 Sm1 O4 115.96(6) . . ?
O3 Sm1 O4 71.21(6) . . ?
O2 Sm1 N2 76.20(6) . . ?
O1 Sm1 N2 139.70(7) . . ?
O3 Sm1 N2 125.07(6) . . ?
O4 Sm1 N2 82.91(6) . . ?
O2 Sm1 N1 103.02(7) . . ?
O1 Sm1 N1 74.52(6) . . ?
O3 Sm1 N1 156.65(6) . . ?
O4 Sm1 N1 94.16(7) . . ?
N2 Sm1 N1 68.58(6) . . ?
O2 Sm1 Sm2 126.16(5) . . ?
O1 Sm1 Sm2 108.44(5) . . ?
O3 Sm1 Sm2 34.20(4) . . ?
O4 Sm1 Sm2 37.01(5) . . ?
N2 Sm1 Sm2 107.02(5) . . ?
N1 Sm1 Sm2 128.79(5) . . ?
C1 O1 Sm1 142.91(16) . . ?
C16 N1 C19 105.05(18) . . ?
C16 N1 C15 111.59(19) . . ?
C19 N1 C15 111.0(2) . . ?
C16 N1 Sm1 116.84(16) . . ?
C19 N1 Sm1 114.22(15) . . ?
C15 N1 Sm1 98.22(14) . . ?
O1 C1 C6 118.5(2) . . ?
O1 C1 C2 122.4(2) . . ?
C6 C1 C2 119.0(2) . . ?
O5 Sm2 O6 95.63(7) . . ?
O5 Sm2 O3 111.62(6) . . ?
O6 Sm2 O3 99.33(6) . . ?
O5 Sm2 O4 105.69(7) . . ?
O6 Sm2 O4 158.56(6) . . ?
O3 Sm2 O4 70.93(6) . . ?
O5 Sm2 N4 138.46(6) . . ?
O6 Sm2 N4 77.05(7) . . ?
O3 Sm2 N4 109.92(6) . . ?
O4 Sm2 N4 88.20(6) . . ?
O5 Sm2 N3 74.41(6) . . ?
O6 Sm2 N3 106.64(7) . . ?
O3 Sm2 N3 152.73(7) . . ?
O4 Sm2 N3 81.81(6) . . ?
N4 Sm2 N3 69.04(6) . . ?
O5 Sm2 Sm1 113.22(5) . . ?
O6 Sm2 Sm1 131.32(5) . . ?
O3 Sm2 Sm1 34.57(4) . . ?
O4 Sm2 Sm1 36.35(4) . . ?
N4 Sm2 Sm1 101.19(5) . . ?
N3 Sm2 Sm1 118.16(5) . . ?
C26 O2 Sm1 141.43(15) . . ?
C20 N2 C23 103.3(2) . . ?
C20 N2 C24 110.9(2) . . ?
C23 N2 C24 106.0(2) . . ?
C20 N2 Sm1 110.58(14) . . ?
C23 N2 Sm1 120.08(16) . . ?
C24 N2 Sm1 105.83(14) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C7 121.0(2) . . ?
C1 C2 C7 121.1(2) . . ?
C39 O3 Sm2 134.34(17) . . ?
C39 O3 Sm1 114.37(16) . . ?
Sm2 O3 Sm1 111.23(7) . . ?
C60 N3 C57 104.2(2) . . ?
C60 N3 C56 112.5(2) . . ?
C57 N3 C56 110.6(2) . . ?
C60 N3 Sm2 111.89(14) . . ?
C57 N3 Sm2 122.52(17) . . ?
C56 N3 Sm2 95.23(13) . . ?
C4 C3 C2 124.0(2) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
Sm1 O4 Sm2 106.64(8) . . ?
Sm1 O4 H4 126.7 . . ?
Sm2 O4 H4 126.7 . . ?
C61 N4 C64 105.19(19) . . ?
C61 N4 C65 110.1(2) . . ?
C64 N4 C65 105.68(18) . . ?
C61 N4 Sm2 113.05(14) . . ?
C64 N4 Sm2 114.41(15) . . ?
C65 N4 Sm2 108.17(14) . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C11 122.8(2) . . ?
C5 C4 C11 120.3(3) . . ?
C42 O5 Sm2 141.97(16) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C67 O6 Sm2 138.42(16) . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C15 119.0(2) . . ?
C1 C6 C15 120.5(2) . . ?
C2 C7 C8 109.0(2) . . ?
C2 C7 C10 112.6(2) . . ?
C8 C7 C10 107.7(2) . . ?
C2 C7 C9 110.6(2) . . ?
C8 C7 C9 110.3(2) . . ?
C10 C7 C9 106.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 110.8(3) . . ?
C12 C11 C4 109.7(2) . . ?
C13 C11 C4 109.3(2) . . ?
C12 C11 C14 108.2(2) . . ?
C13 C11 C14 106.8(3) . . ?
C4 C11 C14 111.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 115.1(2) . . ?
N1 C15 H15A 108.5 . . ?
C6 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C6 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 C17 103.9(2) . . ?
N1 C16 H16A 111.0 . . ?
C17 C16 H16A 111.0 . . ?
N1 C16 H16B 111.0 . . ?
C17 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C16 C17 C18 103.6(2) . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
C18 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C17 C18 C19 106.1(2) . . ?
C17 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
N1 C19 C20 112.3(2) . . ?
N1 C19 C18 104.7(2) . . ?
C20 C19 C18 120.5(2) . . ?
N1 C19 H19 106.1 . . ?
C20 C19 H19 106.1 . . ?
C18 C19 H19 106.1 . . ?
N2 C20 C19 114.4(2) . . ?
N2 C20 C21 105.5(2) . . ?
C19 C20 C21 111.8(2) . . ?
N2 C20 H20 108.3 . . ?
C19 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C20 C21 C22 104.6(2) . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C23 C22 C21 105.3(2) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
N2 C23 C22 106.8(2) . . ?
N2 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
N2 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C25 C24 N2 116.4(2) . . ?
C25 C24 H24A 108.2 . . ?
N2 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
N2 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C30 C25 C26 120.1(2) . . ?
C30 C25 C24 120.5(2) . . ?
C26 C25 C24 119.2(2) . . ?
O2 C26 C25 117.7(2) . . ?
O2 C26 C27 122.8(2) . . ?
C25 C26 C27 119.5(2) . . ?
C28 C27 C26 117.7(2) . . ?
C28 C27 C31 121.4(2) . . ?
C26 C27 C31 120.8(2) . . ?
C27 C28 C29 123.7(3) . . ?
C27 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C30 C29 C28 117.1(3) . . ?
C30 C29 C35 122.8(3) . . ?
C28 C29 C35 120.1(3) . . ?
C29 C30 C25 121.8(2) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
C34 C31 C32 107.7(3) . . ?
C34 C31 C27 108.9(2) . . ?
C32 C31 C27 112.3(2) . . ?
C34 C31 C33 109.9(3) . . ?
C32 C31 C33 107.1(3) . . ?
C27 C31 C33 110.8(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C38 110.3(4) . . ?
C37 C35 C29 111.0(3) . . ?
C38A C35 C29 111.3(9) . . ?
C38 C35 C29 111.9(3) . . ?
C38A C35 C36A 112.1(12) . . ?
C29 C35 C36A 114.5(7) . . ?
C37 C35 C36 110.4(4) . . ?
C38 C35 C36 106.6(4) . . ?
C29 C35 C36 106.6(3) . . ?
C38A C35 C37A 113.3(12) . . ?
C29 C35 C37A 107.0(7) . . ?
C36A C35 C37A 97.8(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C38A H38D 109.5 . . ?
C35 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C35 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
O3 C39 C40 109.0(3) . . ?
O3 C39 C41 111.1(2) . . ?
C40 C39 C41 112.4(3) . . ?
O3 C39 H39 108.1 . . ?
C40 C39 H39 108.1 . . ?
C41 C39 H39 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 C47 118.7(2) . . ?
O5 C42 C43 121.9(2) . . ?
C47 C42 C43 119.4(2) . . ?
C44 C43 C42 117.5(3) . . ?
C44 C43 C48 121.9(2) . . ?
C42 C43 C48 120.6(2) . . ?
C45 C44 C43 124.1(3) . . ?
C45 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
C44 C45 C46 116.8(3) . . ?
C44 C45 C52 122.7(3) . . ?
C46 C45 C52 120.5(3) . . ?
C47 C46 C45 122.1(3) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C42 120.2(2) . . ?
C46 C47 C56 119.9(2) . . ?
C42 C47 C56 119.9(2) . . ?
C43 C48 C51 111.9(3) . . ?
C43 C48 C50 109.6(3) . . ?
C51 C48 C50 107.2(3) . . ?
C43 C48 C49 110.3(2) . . ?
C51 C48 C49 107.5(3) . . ?
C50 C48 C49 110.3(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55A C52 C53 115.4(8) . . ?
C53 C52 C54 120.4(7) . . ?
C55A C52 C45 116.8(6) . . ?
C53 C52 C45 112.9(3) . . ?
C54 C52 C45 111.6(5) . . ?
C53 C52 C55 103.5(5) . . ?
C54 C52 C55 100.7(7) . . ?
C45 C52 C55 105.4(4) . . ?
C55A C52 C54A 107.4(8) . . ?
C53 C52 C54A 97.2(6) . . ?
C45 C52 C54A 104.3(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53D 109.5 . . ?
C52 C53 H53E 109.5 . . ?
H53D C53 H53E 109.5 . . ?
C52 C53 H53F 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C54A H54D 109.5 . . ?
C52 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C52 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52 C55A H55D 109.5 . . ?
C52 C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C52 C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
N3 C56 C47 113.0(2) . . ?
N3 C56 H56A 109.0 . . ?
C47 C56 H56A 109.0 . . ?
N3 C56 H56B 109.0 . . ?
C47 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
N3 C57 C58 106.8(2) . . ?
N3 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
N3 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 C59 105.6(2) . . ?
C57 C58 H58A 110.6 . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58B 110.6 . . ?
C59 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C58 C59 C60 104.8(2) . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C60 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
N3 C60 C61 113.3(2) . . ?
N3 C60 C59 103.6(2) . . ?
C61 C60 C59 119.0(2) . . ?
N3 C60 H60 106.7 . . ?
C61 C60 H60 106.7 . . ?
C59 C60 H60 106.7 . . ?
N4 C61 C60 113.9(2) . . ?
N4 C61 C62 104.79(19) . . ?
C60 C61 C62 112.1(2) . . ?
N4 C61 H61 108.6 . . ?
C60 C61 H61 108.6 . . ?
C62 C61 H61 108.6 . . ?
C63 C62 C61 104.9(2) . . ?
C63 C62 H62A 110.8 . . ?
C61 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C61 C62 H62B 110.8 . . ?
H62A C62 H62B 108.8 . . ?
C62 C63 C64 105.7(2) . . ?
C62 C63 H63A 110.6 . . ?
C64 C63 H63A 110.6 . . ?
C62 C63 H63B 110.6 . . ?
C64 C63 H63B 110.6 . . ?
H63A C63 H63B 108.7 . . ?
N4 C64 C63 106.6(2) . . ?
N4 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
N4 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C66 C65 N4 116.8(2) . . ?
C66 C65 H65A 108.1 . . ?
N4 C65 H65A 108.1 . . ?
C66 C65 H65B 108.1 . . ?
N4 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C71 C66 C67 120.7(3) . . ?
C71 C66 C65 120.5(2) . . ?
C67 C66 C65 118.5(2) . . ?
O6 C67 C66 117.8(2) . . ?
O6 C67 C68 123.1(2) . . ?
C66 C67 C68 119.1(2) . . ?
C69 C68 C67 117.5(3) . . ?
C69 C68 C72 121.3(3) . . ?
C67 C68 C72 121.1(3) . . ?
C70 C69 C68 124.3(3) . . ?
C70 C69 H69 117.9 . . ?
C68 C69 H69 117.9 . . ?
C69 C70 C71 116.9(3) . . ?
C69 C70 C76 123.5(3) . . ?
C71 C70 C76 119.6(3) . . ?
C66 C71 C70 121.5(3) . . ?
C66 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C75 C72 C68 112.7(3) . . ?
C75 C72 C74 107.3(3) . . ?
C68 C72 C74 110.3(3) . . ?
C75 C72 C73 107.1(3) . . ?
C68 C72 C73 108.8(3) . . ?
C74 C72 C73 110.6(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C70 110.0(3) . . ?
C77 C76 C79 109.5(3) . . ?
C70 C76 C79 109.4(2) . . ?
C77 C76 C78 107.7(3) . . ?
C70 C76 C78 111.7(3) . . ?
C79 C76 C78 108.6(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C80 114.1(4) . . ?
C82 C81 H81A 108.7 . . ?
C80 C81 H81A 108.7 . . ?
C82 C81 H81B 108.7 . . ?
C80 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C82 C82 C81 116.8(4) 2_566 . ?
C82 C82 H82A 108.1 2_566 . ?
C81 C82 H82A 108.1 . . ?
C82 C82 H82B 108.1 2_566 . ?
C81 C82 H82B 108.1 . . ?
H82A C82 H82B 107.3 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C90 118.8(4) . . ?
C85 C84 C83 122.3(4) . . ?
C90 C84 C83 118.9(4) . . ?
C86 C85 C84 121.0(6) . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C85 C86 C87 121.6(7) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 H86 119.2 . . ?
C86 C87 C89 117.1(7) . . ?
C86 C87 H87 121.4 . . ?
C89 C87 H87 121.4 . . ?
C90 C89 C87 123.6(8) . . ?
C90 C89 H89 118.2 . . ?
C87 C89 H89 118.2 . . ?
C89 C90 C84 117.9(6) . . ?
C89 C90 H90 121.1 . . ?
C84 C90 H90 121.1 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 117.2(10) . . ?
C96 C91 C97 122.8(10) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 C6 2.3(4) . . . . ?
Sm1 O1 C1 C2 -177.72(18) . . . . ?
O1 C1 C2 C3 179.0(2) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
O1 C1 C2 C7 -2.8(4) . . . . ?
C6 C1 C2 C7 177.2(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C7 C2 C3 C4 -178.5(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C11 -177.7(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C11 C4 C5 C6 178.4(2) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 C15 177.4(2) . . . . ?
O1 C1 C6 C5 -178.3(2) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
O1 C1 C6 C15 3.3(4) . . . . ?
C2 C1 C6 C15 -176.8(2) . . . . ?
C3 C2 C7 C8 113.5(3) . . . . ?
C1 C2 C7 C8 -64.5(3) . . . . ?
C3 C2 C7 C10 -6.0(3) . . . . ?
C1 C2 C7 C10 176.0(2) . . . . ?
C3 C2 C7 C9 -125.0(3) . . . . ?
C1 C2 C7 C9 56.9(3) . . . . ?
C3 C4 C11 C12 -121.0(3) . . . . ?
C5 C4 C11 C12 60.3(3) . . . . ?
C3 C4 C11 C13 117.2(3) . . . . ?
C5 C4 C11 C13 -61.4(4) . . . . ?
C3 C4 C11 C14 -0.9(4) . . . . ?
C5 C4 C11 C14 -179.5(2) . . . . ?
C16 N1 C15 C6 -40.9(3) . . . . ?
C19 N1 C15 C6 -157.7(2) . . . . ?
Sm1 N1 C15 C6 82.4(2) . . . . ?
C5 C6 C15 N1 122.7(3) . . . . ?
C1 C6 C15 N1 -58.9(3) . . . . ?
C19 N1 C16 C17 -40.9(3) . . . . ?
C15 N1 C16 C17 -161.3(2) . . . . ?
Sm1 N1 C16 C17 86.8(2) . . . . ?
N1 C16 C17 C18 38.0(3) . . . . ?
C16 C17 C18 C19 -20.8(3) . . . . ?
C16 N1 C19 C20 159.6(2) . . . . ?
C15 N1 C19 C20 -79.6(3) . . . . ?
Sm1 N1 C19 C20 30.3(3) . . . . ?
C16 N1 C19 C18 27.2(3) . . . . ?
C15 N1 C19 C18 147.9(2) . . . . ?
Sm1 N1 C19 C18 -102.1(2) . . . . ?
C17 C18 C19 N1 -3.5(3) . . . . ?
C17 C18 C19 C20 -131.1(3) . . . . ?
C23 N2 C20 C19 -84.9(2) . . . . ?
C24 N2 C20 C19 161.94(19) . . . . ?
Sm1 N2 C20 C19 44.8(2) . . . . ?
C23 N2 C20 C21 38.4(3) . . . . ?
C24 N2 C20 C21 -74.8(2) . . . . ?
Sm1 N2 C20 C21 168.14(16) . . . . ?
N1 C19 C20 N2 -51.7(3) . . . . ?
C18 C19 C20 N2 72.4(3) . . . . ?
N1 C19 C20 C21 -171.6(2) . . . . ?
C18 C19 C20 C21 -47.5(4) . . . . ?
N2 C20 C21 C22 -27.8(3) . . . . ?
C19 C20 C21 C22 97.2(3) . . . . ?
C20 C21 C22 C23 6.4(3) . . . . ?
C20 N2 C23 C22 -34.4(3) . . . . ?
C24 N2 C23 C22 82.3(3) . . . . ?
Sm1 N2 C23 C22 -158.10(18) . . . . ?
C21 C22 C23 N2 17.1(3) . . . . ?
C20 N2 C24 C25 -48.1(3) . . . . ?
C23 N2 C24 C25 -159.5(2) . . . . ?
Sm1 N2 C24 C25 71.9(2) . . . . ?
N2 C24 C25 C30 120.1(3) . . . . ?
N2 C24 C25 C26 -64.2(3) . . . . ?
Sm1 O2 C26 C25 41.1(4) . . . . ?
Sm1 O2 C26 C27 -140.3(2) . . . . ?
C30 C25 C26 O2 178.8(2) . . . . ?
C24 C25 C26 O2 3.1(3) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
C24 C25 C26 C27 -175.5(2) . . . . ?
O2 C26 C27 C28 -178.2(2) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
O2 C26 C27 C31 -0.9(4) . . . . ?
C25 C26 C27 C31 177.6(2) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C31 C27 C28 C29 -177.7(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C27 C28 C29 C35 178.4(3) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
C35 C29 C30 C25 -177.7(3) . . . . ?
C26 C25 C30 C29 -0.7(4) . . . . ?
C24 C25 C30 C29 174.9(3) . . . . ?
C28 C27 C31 C34 116.3(3) . . . . ?
C26 C27 C31 C34 -60.9(3) . . . . ?
C28 C27 C31 C32 -3.0(4) . . . . ?
C26 C27 C31 C32 179.9(3) . . . . ?
C28 C27 C31 C33 -122.7(3) . . . . ?
C26 C27 C31 C33 60.1(4) . . . . ?
C30 C29 C35 C37 -126.3(4) . . . . ?
C28 C29 C35 C37 55.4(4) . . . . ?
C30 C29 C35 C38A 64.5(12) . . . . ?
C28 C29 C35 C38A -113.8(11) . . . . ?
C30 C29 C35 C38 -2.7(5) . . . . ?
C28 C29 C35 C38 179.0(4) . . . . ?
C30 C29 C35 C36A -167.0(10) . . . . ?
C28 C29 C35 C36A 14.7(10) . . . . ?
C30 C29 C35 C36 113.4(4) . . . . ?
C28 C29 C35 C36 -64.8(5) . . . . ?
C30 C29 C35 C37A -59.8(9) . . . . ?
C28 C29 C35 C37A 121.9(9) . . . . ?
Sm2 O3 C39 C40 -71.3(4) . . . . ?
Sm1 O3 C39 C40 111.9(3) . . . . ?
Sm2 O3 C39 C41 53.0(4) . . . . ?
Sm1 O3 C39 C41 -123.8(2) . . . . ?
Sm2 O5 C42 C47 8.0(4) . . . . ?
Sm2 O5 C42 C43 -171.3(2) . . . . ?
O5 C42 C43 C44 178.3(3) . . . . ?
C47 C42 C43 C44 -1.0(4) . . . . ?
O5 C42 C43 C48 -2.1(4) . . . . ?
C47 C42 C43 C48 178.6(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C48 C43 C44 C45 -179.9(3) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C43 C44 C45 C52 -177.0(3) . . . . ?
C44 C45 C46 C47 0.0(5) . . . . ?
C52 C45 C46 C47 177.9(3) . . . . ?
C45 C46 C47 C42 -1.3(4) . . . . ?
C45 C46 C47 C56 -178.4(3) . . . . ?
O5 C42 C47 C46 -177.6(2) . . . . ?
C43 C42 C47 C46 1.8(4) . . . . ?
O5 C42 C47 C56 -0.5(4) . . . . ?
C43 C42 C47 C56 178.9(2) . . . . ?
C44 C43 C48 C51 -1.3(4) . . . . ?
C42 C43 C48 C51 179.1(3) . . . . ?
C44 C43 C48 C50 117.4(3) . . . . ?
C42 C43 C48 C50 -62.2(3) . . . . ?
C44 C43 C48 C49 -121.0(3) . . . . ?
C42 C43 C48 C49 59.4(4) . . . . ?
C44 C45 C52 C55A -149.0(11) . . . . ?
C46 C45 C52 C55A 33.2(11) . . . . ?
C44 C45 C52 C53 -11.7(5) . . . . ?
C46 C45 C52 C53 170.5(3) . . . . ?
C44 C45 C52 C54 127.6(10) . . . . ?
C46 C45 C52 C54 -50.2(10) . . . . ?
C44 C45 C52 C55 -124.0(5) . . . . ?
C46 C45 C52 C55 58.2(6) . . . . ?
C44 C45 C52 C54A 92.7(7) . . . . ?
C46 C45 C52 C54A -85.1(7) . . . . ?
C60 N3 C56 C47 -157.7(2) . . . . ?
C57 N3 C56 C47 -41.7(3) . . . . ?
Sm2 N3 C56 C47 85.97(19) . . . . ?
C46 C47 C56 N3 116.5(3) . . . . ?
C42 C47 C56 N3 -60.6(3) . . . . ?
C60 N3 C57 C58 -31.5(3) . . . . ?
C56 N3 C57 C58 -152.6(2) . . . . ?
Sm2 N3 C57 C58 96.6(2) . . . . ?
N3 C57 C58 C59 11.0(3) . . . . ?
C57 C58 C59 C60 13.0(3) . . . . ?
C57 N3 C60 C61 169.7(2) . . . . ?
C56 N3 C60 C61 -70.5(3) . . . . ?
Sm2 N3 C60 C61 35.3(3) . . . . ?
C57 N3 C60 C59 39.3(3) . . . . ?
C56 N3 C60 C59 159.1(2) . . . . ?
Sm2 N3 C60 C59 -95.04(19) . . . . ?
C58 C59 C60 N3 -32.3(3) . . . . ?
C58 C59 C60 C61 -159.2(2) . . . . ?
C64 N4 C61 C60 -86.1(2) . . . . ?
C65 N4 C61 C60 160.5(2) . . . . ?
Sm2 N4 C61 C60 39.4(2) . . . . ?
C64 N4 C61 C62 36.7(3) . . . . ?
C65 N4 C61 C62 -76.7(2) . . . . ?
Sm2 N4 C61 C62 162.27(17) . . . . ?
N3 C60 C61 N4 -51.3(3) . . . . ?
C59 C60 C61 N4 70.8(3) . . . . ?
N3 C60 C61 C62 -170.1(2) . . . . ?
C59 C60 C61 C62 -47.9(3) . . . . ?
N4 C61 C62 C63 -30.0(3) . . . . ?
C60 C61 C62 C63 94.0(3) . . . . ?
C61 C62 C63 C64 12.1(3) . . . . ?
C61 N4 C64 C63 -29.1(3) . . . . ?
C65 N4 C64 C63 87.4(2) . . . . ?
Sm2 N4 C64 C63 -153.73(17) . . . . ?
C62 C63 C64 N4 10.0(3) . . . . ?
C61 N4 C65 C66 -55.9(3) . . . . ?
C64 N4 C65 C66 -169.0(2) . . . . ?
Sm2 N4 C65 C66 68.0(2) . . . . ?
N4 C65 C66 C71 119.2(3) . . . . ?
N4 C65 C66 C67 -67.2(3) . . . . ?
Sm2 O6 C67 C66 44.1(4) . . . . ?
Sm2 O6 C67 C68 -136.8(2) . . . . ?
C71 C66 C67 O6 -179.1(2) . . . . ?
C65 C66 C67 O6 7.3(3) . . . . ?
C71 C66 C67 C68 1.7(4) . . . . ?
C65 C66 C67 C68 -171.9(2) . . . . ?
O6 C67 C68 C69 179.6(2) . . . . ?
C66 C67 C68 C69 -1.2(4) . . . . ?
O6 C67 C68 C72 -2.1(4) . . . . ?
C66 C67 C68 C72 177.0(2) . . . . ?
C67 C68 C69 C70 0.0(4) . . . . ?
C72 C68 C69 C70 -178.3(3) . . . . ?
C68 C69 C70 C71 0.8(4) . . . . ?
C68 C69 C70 C76 178.7(3) . . . . ?
C67 C66 C71 C70 -0.9(4) . . . . ?
C65 C66 C71 C70 172.5(2) . . . . ?
C69 C70 C71 C66 -0.3(4) . . . . ?
C76 C70 C71 C66 -178.3(2) . . . . ?
C69 C68 C72 C75 -1.1(4) . . . . ?
C67 C68 C72 C75 -179.3(3) . . . . ?
C69 C68 C72 C74 -121.0(3) . . . . ?
C67 C68 C72 C74 60.8(4) . . . . ?
C69 C68 C72 C73 117.5(3) . . . . ?
C67 C68 C72 C73 -60.7(4) . . . . ?
C69 C70 C76 C77 124.5(3) . . . . ?
C71 C70 C76 C77 -57.7(4) . . . . ?
C69 C70 C76 C79 -115.3(3) . . . . ?
C71 C70 C76 C79 62.6(4) . . . . ?
C69 C70 C76 C78 4.9(4) . . . . ?
C71 C70 C76 C78 -177.2(3) . . . . ?
C80 C81 C82 C82 179.8(4) . . . 2_566 ?
C90 C84 C85 C86 0.6(7) . . . . ?
C83 C84 C85 C86 -179.2(5) . . . . ?
C84 C85 C86 C87 -0.5(8) . . . . ?
C85 C86 C87 C89 0.5(10) . . . . ?
C86 C87 C89 C90 -0.5(11) . . . . ?
C87 C89 C90 C84 0.5(9) . . . . ?
C85 C84 C90 C89 -0.6(7) . . . . ?
C83 C84 C90 C89 179.2(5) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C91 C92 C93 -178.4(10) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C97 C91 C96 C95 178.4(11) . . . . ?

_refine_diff_density_max         1.348
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_SmMe2OiPr
_database_code_depnum_ccdc_archive 'CCDC 1844091'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H82 N4 O6 Sm2, C7 H8'
_chemical_formula_sum            'C65 H90 N4 O6 Sm2'
_chemical_formula_weight         1324.10

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   24.6223(9)
_cell_length_b                   11.6978(3)
_cell_length_c                   24.2817(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.614(5)
_cell_angle_gamma                90
_cell_volume                     6080.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25791
_cell_measurement_theta_min      3.7920
_cell_measurement_theta_max      30.1190

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.966
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_T_min  0.90428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.899
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(10)
_diffrn_ambient_environment      air
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            50350
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.310
_diffrn_reflns_theta_max         30.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8408
_reflns_number_gt                7558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
the solvent molecule of toluene is disordered and 
lying close to a centre of inversion 
therfore was refined with 50% occupation and PART -1. 
All toluene atoms were refined with geometric constraints. 
and additionally with ADP restraints. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+13.1320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8408
_refine_ls_number_parameters     374
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.148
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.32643(2) 0.71048(2) 0.50069(2) 0.01789(3) Uani 1 1 d . . . . .
O1 O 0.28495(7) 0.57564(14) 0.42912(7) 0.0278(3) Uani 1 1 d . . . . .
N1 N 0.40756(7) 0.54610(14) 0.55411(7) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.30606(10) 0.48527(18) 0.41250(9) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.25397(6) 0.65548(12) 0.53493(6) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.38875(8) 0.74102(14) 0.62409(8) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.28240(10) 0.45910(19) 0.34782(10) 0.0245(4) Uani 1 1 d . . . . .
O3 O 0.37977(7) 0.81170(14) 0.47267(7) 0.0285(3) Uani 1 1 d . . . . .
C3 C 0.30510(10) 0.3643(2) 0.33136(10) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.2892 0.3477 0.2877 0.030 Uiso 1 1 calc R U . . .
C4 C 0.35049(10) 0.29216(19) 0.37654(10) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.37330(10) 0.31905(18) 0.44014(10) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.4044 0.2715 0.4717 0.026 Uiso 1 1 calc R U . . .
C6 C 0.35189(9) 0.41355(18) 0.45874(9) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.23208(12) 0.5342(2) 0.29886(11) 0.0357(6) Uani 1 1 d . . . . .
H7A H 0.2240 0.5118 0.2566 0.054 Uiso 1 1 calc R U . . .
H7B H 0.2457 0.6142 0.3068 0.054 Uiso 1 1 calc R U . . .
H7C H 0.1937 0.5256 0.3013 0.054 Uiso 1 1 calc R U . . .
C8 C 0.37027(11) 0.1848(2) 0.35684(12) 0.0302(5) Uani 1 1 d . . . . .
H8A H 0.4133 0.1656 0.3886 0.045 Uiso 1 1 calc R U . . .
H8B H 0.3679 0.1971 0.3158 0.045 Uiso 1 1 calc R U . . .
H8C H 0.3425 0.1218 0.3533 0.045 Uiso 1 1 calc R U . . .
C9 C 0.37365(10) 0.43477(17) 0.52796(9) 0.0204(4) Uani 1 1 d . . . . .
H9A H 0.3368 0.4327 0.5341 0.024 Uiso 1 1 calc R U . . .
H9B H 0.4016 0.3714 0.5530 0.024 Uiso 1 1 calc R U . . .
C10 C 0.46392(9) 0.5519(2) 0.54678(10) 0.0233(4) Uani 1 1 d . . . . .
H10A H 0.4773 0.6323 0.5487 0.028 Uiso 1 1 calc R U . . .
H10B H 0.4549 0.5191 0.5055 0.028 Uiso 1 1 calc R U . . .
C11 C 0.51533(10) 0.4826(2) 0.60149(11) 0.0282(5) Uani 1 1 d . . . . .
H11A H 0.5562 0.5219 0.6190 0.034 Uiso 1 1 calc R U . . .
H11B H 0.5190 0.4055 0.5869 0.034 Uiso 1 1 calc R U . . .
C12 C 0.49442(10) 0.47461(19) 0.65186(10) 0.0238(4) Uani 1 1 d . . . . .
H12A H 0.5265 0.5077 0.6926 0.029 Uiso 1 1 calc R U . . .
H12B H 0.4872 0.3940 0.6589 0.029 Uiso 1 1 calc R U . . .
C13 C 0.43298(9) 0.54403(17) 0.62435(9) 0.0175(4) Uani 1 1 d . . . . .
H13 H 0.4029 0.5012 0.6331 0.021 Uiso 1 1 calc R U . . .
C14 C 0.44422(9) 0.66222(17) 0.65606(9) 0.0186(4) Uani 1 1 d . . . . .
H14 H 0.4516 0.6488 0.6999 0.022 Uiso 1 1 calc R U . . .
C15 C 0.50009(10) 0.73378(19) 0.66304(11) 0.0261(4) Uani 1 1 d . . . . .
H15A H 0.5299 0.7488 0.7083 0.031 Uiso 1 1 calc R U . . .
H15B H 0.5223 0.6927 0.6444 0.031 Uiso 1 1 calc R U . . .
C16 C 0.47305(12) 0.8445(2) 0.62817(13) 0.0373(6) Uani 1 1 d . . . . .
H16A H 0.5022 0.9089 0.6488 0.045 Uiso 1 1 calc R U . . .
H16B H 0.4633 0.8390 0.5835 0.045 Uiso 1 1 calc R U . . .
C17 C 0.41457(10) 0.85891(18) 0.63241(10) 0.0266(4) Uani 1 1 d . . . . .
H17A H 0.4243 0.8906 0.6741 0.032 Uiso 1 1 calc R U . . .
H17B H 0.3847 0.9103 0.5986 0.032 Uiso 1 1 calc R U . . .
C18 C 0.34691(10) 0.73534(19) 0.65205(9) 0.0229(4) Uani 1 1 d . . . . .
H18A H 0.3135 0.7933 0.6313 0.027 Uiso 1 1 calc R U . . .
H18B H 0.3713 0.7548 0.6976 0.027 Uiso 1 1 calc R U . . .
C19 C 0.31758(9) 0.62036(19) 0.64516(9) 0.0219(4) Uani 1 1 d . . . . .
C20 C 0.33615(10) 0.5481(2) 0.69684(10) 0.0271(5) Uani 1 1 d . . . . .
H20 H 0.3656 0.5748 0.7379 0.033 Uiso 1 1 calc R U . . .
C21 C 0.31276(11) 0.4383(2) 0.68997(11) 0.0319(5) Uani 1 1 d . . . . .
C22 C 0.26940(10) 0.4014(2) 0.62908(11) 0.0295(5) Uani 1 1 d . . . . .
H22 H 0.2536 0.3257 0.6236 0.035 Uiso 1 1 calc R U . . .
C23 C 0.24835(9) 0.47208(19) 0.57589(10) 0.0235(4) Uani 1 1 d . . . . .
C24 C 0.27242(9) 0.58299(18) 0.58459(9) 0.0193(4) Uani 1 1 d . . . . .
C25 C 0.20100(11) 0.4318(2) 0.51097(11) 0.0305(5) Uani 1 1 d . . . . .
H25A H 0.1958 0.3488 0.5117 0.046 Uiso 1 1 calc R U . . .
H25B H 0.2153 0.4507 0.4809 0.046 Uiso 1 1 calc R U . . .
H25C H 0.1609 0.4695 0.4980 0.046 Uiso 1 1 calc R U . . .
C26 C 0.33461(13) 0.3610(3) 0.74684(13) 0.0455(7) Uani 1 1 d . . . . .
H26A H 0.3766 0.3327 0.7595 0.068 Uiso 1 1 calc R U . . .
H26B H 0.3059 0.2962 0.7360 0.068 Uiso 1 1 calc R U . . .
H26C H 0.3355 0.4039 0.7819 0.068 Uiso 1 1 calc R U . . .
C27 C 0.39693(11) 0.8800(2) 0.43654(11) 0.0291(5) Uani 1 1 d . . . . .
H27 H 0.3919 0.9618 0.4450 0.035 Uiso 1 1 calc R U . . .
C28 C 0.35422(15) 0.8569(3) 0.36678(12) 0.0460(7) Uani 1 1 d . . . . .
H28A H 0.3573 0.7762 0.3578 0.069 Uiso 1 1 calc R U . . .
H28B H 0.3666 0.9050 0.3418 0.069 Uiso 1 1 calc R U . . .
H28C H 0.3110 0.8746 0.3555 0.069 Uiso 1 1 calc R U . . .
C29 C 0.46463(13) 0.8605(3) 0.45529(14) 0.0469(7) Uani 1 1 d . . . . .
H29A H 0.4910 0.8740 0.5008 0.070 Uiso 1 1 calc R U . . .
H29B H 0.4766 0.9132 0.4317 0.070 Uiso 1 1 calc R U . . .
H29C H 0.4701 0.7815 0.4455 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5367(3) 0.8487(4) 0.2801(2) 0.083(3) Uani 0.5 1 d G U P A -1
C32 C 0.5268(3) 0.8469(5) 0.2186(3) 0.052(2) Uani 0.5 1 d G U P A -1
H32 H 0.5614 0.8427 0.2114 0.062 Uiso 0.5 1 calc R U P A -1
C33 C 0.4664(3) 0.8514(5) 0.1675(2) 0.068(2) Uani 0.5 1 d G U P A -1
H33 H 0.4596 0.8502 0.1255 0.082 Uiso 0.5 1 calc R U P A -1
C34 C 0.4158(2) 0.8575(6) 0.1780(4) 0.096(4) Uani 0.5 1 d G U P A -1
H34 H 0.3745 0.8606 0.1431 0.116 Uiso 0.5 1 calc R U P A -1
C35 C 0.4257(4) 0.8593(7) 0.2395(5) 0.112(4) Uani 0.5 1 d G U P A -1
H35 H 0.3912 0.8635 0.2467 0.135 Uiso 0.5 1 calc R U P A -1
C36 C 0.4862(5) 0.8548(6) 0.2906(3) 0.118(6) Uani 0.5 1 d G U P A -1
H36 H 0.4930 0.8560 0.3326 0.142 Uiso 0.5 1 calc R U P A -1
C37 C 0.6013(7) 0.8331(11) 0.3366(7) 0.127(6) Uani 0.5 1 d . U P A -1
H37A H 0.6025 0.8659 0.3743 0.191 Uiso 0.5 1 calc R U P A -1
H37B H 0.6320 0.8720 0.3287 0.191 Uiso 0.5 1 calc R U P A -1
H37C H 0.6112 0.7514 0.3435 0.191 Uiso 0.5 1 calc R U P A -1


_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
Sm1 O3 2.1148(16) . ?
Sm1 O1 2.1902(15) . ?
Sm1 O2 2.3310(14) 7_566 ?
Sm1 O2 2.3989(14) . ?
Sm1 N1 2.6095(16) . ?
Sm1 N2 2.6299(16) . ?
Sm1 Sm1 3.8599(2) 7_566 ?
O1 C1 1.326(3) . ?
N1 C10 1.485(3) . ?
N1 C13 1.499(2) . ?
N1 C9 1.507(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.412(3) . ?
O2 C24 1.356(2) . ?
O2 Sm1 2.3310(14) 7_566 ?
N2 C18 1.489(3) . ?
N2 C17 1.490(3) . ?
N2 C14 1.507(2) . ?
C2 C3 1.387(3) . ?
C2 C7 1.505(3) . ?
O3 C27 1.397(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C8 1.508(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.511(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.537(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.547(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.548(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.540(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.546(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.503(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.496(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.389(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(4) . ?
C21 C26 1.510(3) . ?
C22 C23 1.399(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C25 1.500(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.512(3) . ?
C27 C29 1.513(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.513(14) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O1 105.56(6) . . ?
O3 Sm1 O2 93.01(6) . 7_566 ?
O1 Sm1 O2 102.26(5) . 7_566 ?
O3 Sm1 O2 161.46(6) . . ?
O1 Sm1 O2 86.95(6) . . ?
O2 Sm1 O2 70.62(5) 7_566 . ?
O3 Sm1 N1 97.35(6) . . ?
O1 Sm1 N1 78.81(5) . . ?
O2 Sm1 N1 168.89(5) 7_566 . ?
O2 Sm1 N1 98.50(5) . . ?
O3 Sm1 N2 100.67(6) . . ?
O1 Sm1 N2 141.50(6) . . ?
O2 Sm1 N2 103.99(5) 7_566 . ?
O2 Sm1 N2 75.91(5) . . ?
N1 Sm1 N2 70.21(5) . . ?
O3 Sm1 Sm1 128.39(4) . 7_566 ?
O1 Sm1 Sm1 95.46(4) . 7_566 ?
O2 Sm1 Sm1 35.89(3) 7_566 7_566 ?
O2 Sm1 Sm1 34.73(3) . 7_566 ?
N1 Sm1 Sm1 133.19(4) . 7_566 ?
N2 Sm1 Sm1 89.70(4) . 7_566 ?
C1 O1 Sm1 135.77(13) . . ?
C10 N1 C13 104.34(14) . . ?
C10 N1 C9 110.18(16) . . ?
C13 N1 C9 107.35(15) . . ?
C10 N1 Sm1 115.95(12) . . ?
C13 N1 Sm1 111.36(11) . . ?
C9 N1 Sm1 107.38(11) . . ?
O1 C1 C6 120.80(18) . . ?
O1 C1 C2 120.20(19) . . ?
C6 C1 C2 119.00(19) . . ?
C24 O2 Sm1 126.91(12) . 7_566 ?
C24 O2 Sm1 119.76(11) . . ?
Sm1 O2 Sm1 109.38(5) 7_566 . ?
C18 N2 C17 108.93(16) . . ?
C18 N2 C14 113.14(15) . . ?
C17 N2 C14 106.20(15) . . ?
C18 N2 Sm1 111.59(11) . . ?
C17 N2 Sm1 104.47(12) . . ?
C14 N2 Sm1 111.96(11) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 122.08(19) . . ?
C1 C2 C7 118.6(2) . . ?
C27 O3 Sm1 161.90(15) . . ?
C2 C3 C4 122.45(19) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C8 121.5(2) . . ?
C3 C4 C8 120.8(2) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 119.78(18) . . ?
C5 C6 C9 120.54(18) . . ?
C1 C6 C9 119.51(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 115.38(16) . . ?
N1 C9 H9A 108.4 . . ?
C6 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C6 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
N1 C10 C11 106.94(17) . . ?
N1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N1 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 C12 105.17(16) . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C11 C12 C13 105.26(16) . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
N1 C13 C14 115.18(15) . . ?
N1 C13 C12 105.61(15) . . ?
C14 C13 C12 111.06(16) . . ?
N1 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C12 C13 H13 108.3 . . ?
N2 C14 C13 113.48(15) . . ?
N2 C14 C15 104.84(16) . . ?
C13 C14 C15 118.12(17) . . ?
N2 C14 H14 106.6 . . ?
C13 C14 H14 106.6 . . ?
C15 C14 H14 106.6 . . ?
C16 C15 C14 106.32(18) . . ?
C16 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C15 103.3(2) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N2 C17 C16 104.23(18) . . ?
N2 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
N2 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
N2 C18 C19 113.17(17) . . ?
N2 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C24 119.6(2) . . ?
C20 C19 C18 121.3(2) . . ?
C24 C19 C18 119.03(18) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 118.0(2) . . ?
C20 C21 C26 120.5(2) . . ?
C22 C21 C26 121.6(2) . . ?
C21 C22 C23 122.4(2) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 C25 120.11(19) . . ?
C22 C23 C25 121.7(2) . . ?
O2 C24 C23 121.02(18) . . ?
O2 C24 C19 118.71(19) . . ?
C23 C24 C19 120.26(18) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 110.0(2) . . ?
O3 C27 C29 110.8(2) . . ?
C28 C27 C29 111.3(2) . . ?
O3 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 121.4(9) . . ?
C36 C31 C37 118.4(9) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 C6 41.9(3) . . . . ?
Sm1 O1 C1 C2 -138.60(18) . . . . ?
O1 C1 C2 C3 179.9(2) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
O1 C1 C2 C7 -1.4(3) . . . . ?
C6 C1 C2 C7 178.2(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C7 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C8 175.1(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C8 C4 C5 C6 -175.2(2) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C9 174.92(19) . . . . ?
O1 C1 C6 C5 179.94(19) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
O1 C1 C6 C9 4.6(3) . . . . ?
C2 C1 C6 C9 -174.89(19) . . . . ?
C10 N1 C9 C6 -59.2(2) . . . . ?
C13 N1 C9 C6 -172.19(16) . . . . ?
Sm1 N1 C9 C6 67.97(18) . . . . ?
C5 C6 C9 N1 119.6(2) . . . . ?
C1 C6 C9 N1 -65.1(2) . . . . ?
C13 N1 C10 C11 34.2(2) . . . . ?
C9 N1 C10 C11 -80.77(19) . . . . ?
Sm1 N1 C10 C11 157.05(13) . . . . ?
N1 C10 C11 C12 -19.6(2) . . . . ?
C10 C11 C12 C13 -2.1(2) . . . . ?
C10 N1 C13 C14 87.75(19) . . . . ?
C9 N1 C13 C14 -155.32(16) . . . . ?
Sm1 N1 C13 C14 -38.05(18) . . . . ?
C10 N1 C13 C12 -35.2(2) . . . . ?
C9 N1 C13 C12 81.75(18) . . . . ?
Sm1 N1 C13 C12 -160.99(12) . . . . ?
C11 C12 C13 N1 22.8(2) . . . . ?
C11 C12 C13 C14 -102.76(19) . . . . ?
C18 N2 C14 C13 92.5(2) . . . . ?
C17 N2 C14 C13 -148.01(17) . . . . ?
Sm1 N2 C14 C13 -34.59(19) . . . . ?
C18 N2 C14 C15 -137.16(17) . . . . ?
C17 N2 C14 C15 -17.7(2) . . . . ?
Sm1 N2 C14 C15 95.71(15) . . . . ?
N1 C13 C14 N2 50.5(2) . . . . ?
C12 C13 C14 N2 170.46(16) . . . . ?
N1 C13 C14 C15 -72.8(2) . . . . ?
C12 C13 C14 C15 47.2(2) . . . . ?
N2 C14 C15 C16 -6.5(2) . . . . ?
C13 C14 C15 C16 121.1(2) . . . . ?
C14 C15 C16 C17 27.7(2) . . . . ?
C18 N2 C17 C16 157.71(17) . . . . ?
C14 N2 C17 C16 35.6(2) . . . . ?
Sm1 N2 C17 C16 -82.94(16) . . . . ?
C15 C16 C17 N2 -38.9(2) . . . . ?
C17 N2 C18 C19 179.03(16) . . . . ?
C14 N2 C18 C19 -63.1(2) . . . . ?
Sm1 N2 C18 C19 64.21(18) . . . . ?
N2 C18 C19 C20 107.9(2) . . . . ?
N2 C18 C19 C24 -69.1(2) . . . . ?
C24 C19 C20 C21 2.2(3) . . . . ?
C18 C19 C20 C21 -174.8(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C19 C20 C21 C26 179.0(2) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C26 C21 C22 C23 179.6(2) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C21 C22 C23 C25 -179.0(2) . . . . ?
Sm1 O2 C24 C23 93.3(2) 7_566 . . . ?
Sm1 O2 C24 C23 -111.52(18) . . . . ?
Sm1 O2 C24 C19 -88.2(2) 7_566 . . . ?
Sm1 O2 C24 C19 66.9(2) . . . . ?
C22 C23 C24 O2 179.90(18) . . . . ?
C25 C23 C24 O2 -0.5(3) . . . . ?
C22 C23 C24 C19 1.5(3) . . . . ?
C25 C23 C24 C19 -178.91(19) . . . . ?
C20 C19 C24 O2 178.70(18) . . . . ?
C18 C19 C24 O2 -4.2(3) . . . . ?
C20 C19 C24 C23 -2.8(3) . . . . ?
C18 C19 C24 C23 174.22(18) . . . . ?
Sm1 O3 C27 C28 -25.3(6) . . . . ?
Sm1 O3 C27 C29 -148.8(4) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 174.3(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 C31 C36 C35 -174.5(6) . . . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_SmtBu2OH
_database_code_depnum_ccdc_archive 'CCDC 1844092'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H142 N4 O6 Sm2'
_chemical_formula_weight         1760.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.1468(2)
_cell_length_b                   21.0931(2)
_cell_length_c                   12.25180(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.3320(10)
_cell_angle_gamma                90
_cell_volume                     4522.74(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12095
_cell_measurement_theta_min      4.1860
_cell_measurement_theta_max      72.9480

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.053
_shelx_estimated_absorpt_T_min   0.238
_shelx_estimated_absorpt_T_max   0.433
_exptl_absorpt_correction_T_min  0.51989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            35230
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.281
_diffrn_reflns_theta_max         73.119
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8982
_reflns_number_gt                7959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
the asymmetric unit consists of half a dimeric Sm complex 
and 1.5 molecules of toluene. one t-bu group of the complex ligand 
shows disorder over two sites in the ratio 2:1. The minor part atoms 
were refined with ADP restraints. One toluene is disodered over two sites
in the ratio 2:1 and the other is lying on a centre of inversion 
and was refined with 50% occupation.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+1.4305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8982
_refine_ls_number_parameters     590
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.56072(2) 0.42664(2) 0.06261(2) 0.01385(5) Uani 1 1 d . . . . .
O1 O 0.67671(11) 0.44280(9) 0.16791(16) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.64458(14) 0.34671(11) -0.01390(19) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.74557(16) 0.41526(14) 0.2018(2) 0.0199(5) Uani 1 1 d . . . . .
O2 O 0.52286(11) 0.37012(9) 0.19209(15) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.47788(13) 0.33709(11) -0.05922(18) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.81170(17) 0.44631(15) 0.2677(3) 0.0255(6) Uani 1 1 d . . . . .
O3 O 0.55099(11) 0.51402(10) -0.05356(17) 0.0208(4) Uani 1 1 d D . . . .
H3A H 0.583(2) 0.530(2) -0.082(4) 0.074(18) Uiso 1 1 d D . . . .
C3 C 0.87964(18) 0.41189(16) 0.2999(3) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.923710 0.432671 0.344889 0.038 Uiso 1 1 calc R U . . .
C4 C 0.88684(19) 0.34889(16) 0.2700(3) 0.0317(7) Uani 1 1 d . . . . .
C5 C 0.82218(18) 0.31996(14) 0.2028(3) 0.0273(6) Uani 1 1 d . . . . .
H5 H 0.825341 0.277387 0.179174 0.033 Uiso 1 1 calc R U . . .
C6 C 0.75269(17) 0.35175(13) 0.1691(2) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.80761(18) 0.51570(15) 0.3029(3) 0.0318(7) Uani 1 1 d . . . . .
C8 C 0.7528(2) 0.52147(17) 0.3787(3) 0.0376(8) Uani 1 1 d . . . . .
H8A H 0.702254 0.505577 0.337908 0.056 Uiso 1 1 calc R U . . .
H8B H 0.748662 0.566052 0.398827 0.056 Uiso 1 1 calc R U . . .
H8C H 0.772404 0.496482 0.447695 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7808(2) 0.55707(16) 0.1967(3) 0.0375(8) Uani 1 1 d . . . . .
H9A H 0.815267 0.551135 0.148027 0.056 Uiso 1 1 calc R U . . .
H9B H 0.781207 0.601723 0.219003 0.056 Uiso 1 1 calc R U . . .
H9C H 0.728842 0.544777 0.155429 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8862(2) 0.54104(19) 0.3706(4) 0.0502(11) Uani 1 1 d . . . . .
H10A H 0.904527 0.516067 0.439897 0.075 Uiso 1 1 calc R U . . .
H10B H 0.881260 0.585575 0.390328 0.075 Uiso 1 1 calc R U . . .
H10C H 0.922638 0.537581 0.324432 0.075 Uiso 1 1 calc R U . . .
C11 C 0.9628(2) 0.3132(2) 0.3136(4) 0.0496(10) Uani 1 1 d . . . . .
C12 C 1.0313(2) 0.3556(2) 0.3260(5) 0.0651(15) Uani 1 1 d . . . . .
H12A H 1.023925 0.394650 0.365183 0.098 Uiso 0.655(13) 1 calc R U P A 1
H12B H 1.077171 0.333684 0.369916 0.098 Uiso 0.655(13) 1 calc R U P A 1
H12C H 1.037259 0.366120 0.250879 0.098 Uiso 0.655(13) 1 calc R U P A 1
H12D H 1.019376 0.388729 0.267854 0.098 Uiso 0.345(13) 1 calc R U P A 2
H12E H 1.044283 0.375261 0.401133 0.098 Uiso 0.345(13) 1 calc R U P A 2
H12F H 1.074697 0.330464 0.316992 0.098 Uiso 0.345(13) 1 calc R U P A 2
C13 C 0.9716(4) 0.2997(5) 0.4468(7) 0.063(3) Uani 0.655(13) 1 d . . P A 1
H13A H 0.926940 0.276084 0.455389 0.094 Uiso 0.655(13) 1 calc R U P A 1
H13B H 0.975233 0.340062 0.487373 0.094 Uiso 0.655(13) 1 calc R U P A 1
H13C H 1.017914 0.274693 0.478031 0.094 Uiso 0.655(13) 1 calc R U P A 1
C14 C 0.9689(4) 0.2554(4) 0.2575(9) 0.056(3) Uani 0.655(13) 1 d . . P A 1
H14A H 0.963894 0.263763 0.177170 0.084 Uiso 0.655(13) 1 calc R U P A 1
H14B H 0.928245 0.226443 0.264895 0.084 Uiso 0.655(13) 1 calc R U P A 1
H14C H 1.018753 0.235990 0.291577 0.084 Uiso 0.655(13) 1 calc R U P A 1
C13A C 0.9520(9) 0.2563(9) 0.3810(16) 0.069(6) Uani 0.345(13) 1 d . U P A 2
H13D H 0.999537 0.231835 0.402306 0.104 Uiso 0.345(13) 1 calc R U P A 2
H13E H 0.910984 0.229723 0.335253 0.104 Uiso 0.345(13) 1 calc R U P A 2
H13F H 0.938256 0.270101 0.449430 0.104 Uiso 0.345(13) 1 calc R U P A 2
C14A C 0.9735(7) 0.2734(8) 0.1903(14) 0.047(4) Uani 0.345(13) 1 d . U P A 2
H14D H 1.018503 0.245790 0.210691 0.071 Uiso 0.345(13) 1 calc R U P A 2
H14E H 0.979940 0.304724 0.134494 0.071 Uiso 0.345(13) 1 calc R U P A 2
H14F H 0.927897 0.247762 0.157908 0.071 Uiso 0.345(13) 1 calc R U P A 2
C15 C 0.68459(17) 0.31681(13) 0.0989(2) 0.0219(6) Uani 1 1 d . . . . .
H15A H 0.646937 0.312319 0.143942 0.026 Uiso 1 1 calc R U . . .
H15B H 0.701085 0.273614 0.084310 0.026 Uiso 1 1 calc R U . . .
C16 C 0.70065(18) 0.37001(14) -0.0737(3) 0.0256(6) Uani 1 1 d . . . . .
H16A H 0.746051 0.388334 -0.019507 0.031 Uiso 1 1 calc R U . . .
H16B H 0.677374 0.402714 -0.130319 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7226(2) 0.31128(17) -0.1316(3) 0.0338(7) Uani 1 1 d . . . . .
H17A H 0.744413 0.323140 -0.194681 0.041 Uiso 1 1 calc R U . . .
H17B H 0.759656 0.284485 -0.077122 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6459(2) 0.27769(16) -0.1747(3) 0.0314(7) Uani 1 1 d . . . . .
H18A H 0.653060 0.231216 -0.176814 0.038 Uiso 1 1 calc R U . . .
H18B H 0.619194 0.292539 -0.251659 0.038 Uiso 1 1 calc R U . . .
C19 C 0.60021(17) 0.29539(13) -0.0891(2) 0.0214(6) Uani 1 1 d . . . . .
H19 H 0.599185 0.257353 -0.040794 0.026 Uiso 1 1 calc R U . . .
C20 C 0.51804(16) 0.31450(13) -0.1440(2) 0.0196(5) Uani 1 1 d . . . . .
H20 H 0.490185 0.276542 -0.183319 0.024 Uiso 1 1 calc R U . . .
C21 C 0.50452(19) 0.36981(16) -0.2285(2) 0.0274(6) Uani 1 1 d . . . . .
H21A H 0.543736 0.403164 -0.203335 0.033 Uiso 1 1 calc R U . . .
H21B H 0.505680 0.355018 -0.304665 0.033 Uiso 1 1 calc R U . . .
C22 C 0.42495(19) 0.39471(16) -0.2292(3) 0.0290(7) Uani 1 1 d . . . . .
H22A H 0.426250 0.441103 -0.216623 0.035 Uiso 1 1 calc R U . . .
H22B H 0.387654 0.385265 -0.302373 0.035 Uiso 1 1 calc R U . . .
C23 C 0.40366(17) 0.35985(14) -0.1321(2) 0.0234(6) Uani 1 1 d . . . . .
H23A H 0.378399 0.388887 -0.089812 0.028 Uiso 1 1 calc R U . . .
H23B H 0.369017 0.323840 -0.161109 0.028 Uiso 1 1 calc R U . . .
C24 C 0.46549(16) 0.28522(12) 0.0154(2) 0.0180(5) Uani 1 1 d . . . . .
H24A H 0.515833 0.268816 0.058815 0.022 Uiso 1 1 calc R U . . .
H24B H 0.438204 0.250187 -0.032313 0.022 Uiso 1 1 calc R U . . .
C25 C 0.42059(16) 0.30448(12) 0.0974(2) 0.0179(5) Uani 1 1 d . . . . .
C26 C 0.45445(16) 0.34623(12) 0.1876(2) 0.0162(5) Uani 1 1 d . . . . .
C27 C 0.41365(16) 0.36020(12) 0.2687(2) 0.0175(5) Uani 1 1 d . . . . .
C28 C 0.34068(16) 0.33486(13) 0.2522(2) 0.0205(5) Uani 1 1 d . . . . .
H28 H 0.313039 0.344984 0.305824 0.025 Uiso 1 1 calc R U . . .
C29 C 0.30550(16) 0.29528(13) 0.1614(2) 0.0209(5) Uani 1 1 d . . . . .
C30 C 0.34785(16) 0.28055(13) 0.0857(2) 0.0207(5) Uani 1 1 d . . . . .
H30 H 0.326284 0.253198 0.023919 0.025 Uiso 1 1 calc R U . . .
C31 C 0.44749(17) 0.40348(13) 0.3705(2) 0.0190(5) Uani 1 1 d . . . . .
C32 C 0.4547(2) 0.47159(13) 0.3276(3) 0.0268(6) Uani 1 1 d . . . . .
H32A H 0.492283 0.472129 0.283092 0.040 Uiso 1 1 calc R U . . .
H32B H 0.471322 0.500238 0.392455 0.040 Uiso 1 1 calc R U . . .
H32C H 0.404989 0.485548 0.280198 0.040 Uiso 1 1 calc R U . . .
C33 C 0.39693(19) 0.40698(15) 0.4532(2) 0.0260(6) Uani 1 1 d . . . . .
H33A H 0.346778 0.424253 0.414065 0.039 Uiso 1 1 calc R U . . .
H33B H 0.421199 0.434539 0.517015 0.039 Uiso 1 1 calc R U . . .
H33C H 0.390613 0.364374 0.481365 0.039 Uiso 1 1 calc R U . . .
C34 C 0.52704(18) 0.38030(14) 0.4365(2) 0.0245(6) Uani 1 1 d . . . . .
H34A H 0.522640 0.338297 0.468331 0.037 Uiso 1 1 calc R U . . .
H34B H 0.548904 0.410106 0.497854 0.037 Uiso 1 1 calc R U . . .
H34C H 0.560323 0.377725 0.385331 0.037 Uiso 1 1 calc R U . . .
C35 C 0.22268(17) 0.27341(16) 0.1426(3) 0.0280(6) Uani 1 1 d . . . . .
C36 C 0.1705(2) 0.3217(2) 0.0701(6) 0.0752(19) Uani 1 1 d . . . . .
H36A H 0.117472 0.307237 0.055014 0.113 Uiso 1 1 calc R U . . .
H36B H 0.184192 0.326713 -0.001645 0.113 Uiso 1 1 calc R U . . .
H36C H 0.176110 0.362433 0.109848 0.113 Uiso 1 1 calc R U . . .
C37 C 0.2024(2) 0.2636(3) 0.2547(4) 0.0552(12) Uani 1 1 d . . . . .
H37A H 0.202028 0.304688 0.292046 0.083 Uiso 1 1 calc R U . . .
H37B H 0.240366 0.235836 0.303684 0.083 Uiso 1 1 calc R U . . .
H37C H 0.151702 0.244124 0.240371 0.083 Uiso 1 1 calc R U . . .
C38 C 0.2100(2) 0.20909(19) 0.0822(4) 0.0472(10) Uani 1 1 d . . . . .
H38A H 0.158038 0.194178 0.077303 0.071 Uiso 1 1 calc R U . . .
H38B H 0.247022 0.178355 0.124922 0.071 Uiso 1 1 calc R U . . .
H38C H 0.216691 0.213637 0.005829 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2037(4) 0.5455(3) 0.3057(5) 0.063(2) Uani 0.664(8) 1 d G . P B 1
C42 C 0.1331(3) 0.5596(3) 0.3243(6) 0.074(3) Uani 0.664(8) 1 d G . P B 1
H42 H 0.088754 0.537384 0.283923 0.089 Uiso 0.664(8) 1 calc R U P B 1
C43 C 0.1276(3) 0.6061(3) 0.4021(7) 0.079(3) Uani 0.664(8) 1 d G . P B 1
H43 H 0.079352 0.615744 0.414768 0.095 Uiso 0.664(8) 1 calc R U P B 1
C44 C 0.1925(4) 0.6386(2) 0.4612(5) 0.072(3) Uani 0.664(8) 1 d G . P B 1
H44 H 0.188684 0.670448 0.514310 0.086 Uiso 0.664(8) 1 calc R U P B 1
C45 C 0.2630(3) 0.6246(3) 0.4426(6) 0.063(3) Uani 0.664(8) 1 d G . P B 1
H45 H 0.307419 0.646793 0.483008 0.076 Uiso 0.664(8) 1 calc R U P B 1
C46 C 0.2686(3) 0.5780(3) 0.3649(6) 0.061(3) Uani 0.664(8) 1 d G . P B 1
H46 H 0.316822 0.568433 0.352164 0.074 Uiso 0.664(8) 1 calc R U P B 1
C47 C 0.2085(7) 0.4937(6) 0.2218(10) 0.102(5) Uani 0.664(8) 1 d . . P B 1
H47A H 0.262082 0.486663 0.222945 0.152 Uiso 0.664(8) 1 calc R U P B 1
H47B H 0.179691 0.506587 0.145577 0.152 Uiso 0.664(8) 1 calc R U P B 1
H47C H 0.186816 0.454387 0.242610 0.152 Uiso 0.664(8) 1 calc R U P B 1
C51 C 0.2132(6) 0.5937(4) 0.3981(8) 0.048(3) Uani 0.336(8) 1 d G . P B 2
C52 C 0.1361(5) 0.5792(6) 0.3781(10) 0.061(5) Uani 0.336(8) 1 d G . P B 2
H52 H 0.105127 0.601974 0.416167 0.073 Uiso 0.336(8) 1 calc R U P B 2
C53 C 0.1042(4) 0.5313(6) 0.3024(11) 0.076(5) Uani 0.336(8) 1 d G . P B 2
H53 H 0.051472 0.521352 0.288674 0.091 Uiso 0.336(8) 1 calc R U P B 2
C54 C 0.1495(6) 0.4979(5) 0.2466(9) 0.065(4) Uani 0.336(8) 1 d G . P B 2
H54 H 0.127673 0.465211 0.194872 0.078 Uiso 0.336(8) 1 calc R U P B 2
C55 C 0.2266(5) 0.5125(6) 0.2666(9) 0.058(4) Uani 0.336(8) 1 d G . P B 2
H55 H 0.257528 0.489692 0.228562 0.069 Uiso 0.336(8) 1 calc R U P B 2
C56 C 0.2585(4) 0.5604(6) 0.3424(9) 0.041(4) Uani 0.336(8) 1 d G . P B 2
H56 H 0.311184 0.570315 0.356054 0.049 Uiso 0.336(8) 1 calc R U P B 2
C57 C 0.2475(11) 0.6419(9) 0.486(2) 0.069(6) Uani 0.336(8) 1 d . . P B 2
H57A H 0.301621 0.647457 0.488929 0.104 Uiso 0.336(8) 1 calc R U P B 2
H57B H 0.242637 0.627617 0.559614 0.104 Uiso 0.336(8) 1 calc R U P B 2
H57C H 0.220694 0.682390 0.466246 0.104 Uiso 0.336(8) 1 calc R U P B 2
C61 C 0.0248(6) 0.5463(4) -0.0011(9) 0.054(3) Uani 0.5 1 d G . P C -1
C62 C 0.0516(6) 0.5012(6) -0.0639(8) 0.077(6) Uani 0.5 1 d G . P C -1
H62 H 0.089883 0.512293 -0.100492 0.093 Uiso 0.5 1 calc R U P C -1
C63 C 0.0225(9) 0.4399(5) -0.0730(9) 0.094(7) Uani 0.5 1 d G . P C -1
H63 H 0.040860 0.409105 -0.115915 0.113 Uiso 0.5 1 calc R U P C -1
C64 C -0.0335(10) 0.4237(3) -0.0194(12) 0.089(6) Uani 0.5 1 d G . P C -1
H64 H -0.053360 0.381856 -0.025681 0.106 Uiso 0.5 1 calc R U P C -1
C65 C -0.0603(7) 0.4689(6) 0.0433(10) 0.086(6) Uani 0.5 1 d G . P C -1
H65 H -0.098558 0.457793 0.079976 0.104 Uiso 0.5 1 calc R U P C -1
C66 C -0.0312(6) 0.5302(5) 0.0525(8) 0.072(5) Uani 0.5 1 d G . P C -1
H66 H -0.049536 0.560982 0.095400 0.087 Uiso 0.5 1 calc R U P C -1
C67 C 0.0576(8) 0.6115(6) 0.0147(11) 0.076(3) Uani 0.5 1 d . . P C -1
H67A H 0.018258 0.641523 0.023265 0.113 Uiso 0.5 1 calc R U P C -1
H67B H 0.075381 0.623237 -0.051382 0.113 Uiso 0.5 1 calc R U P C -1
H67C H 0.100615 0.612578 0.082701 0.113 Uiso 0.5 1 calc R U P C -1


_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
Sm1 O1 2.1852(19) . ?
Sm1 O2 2.2331(18) . ?
Sm1 O3 2.3068(19) . ?
Sm1 O3 2.3600(19) 3_665 ?
Sm1 N1 2.606(2) . ?
Sm1 N2 2.621(2) . ?
Sm1 Sm1 3.8731(2) 3_665 ?
O1 C1 1.340(3) . ?
N1 C16 1.486(4) . ?
N1 C19 1.509(3) . ?
N1 C15 1.518(3) . ?
C1 C6 1.414(4) . ?
C1 C2 1.417(4) . ?
O2 C26 1.327(3) . ?
N2 C24 1.481(3) . ?
N2 C23 1.485(3) . ?
N2 C20 1.496(3) . ?
C2 C3 1.395(4) . ?
C2 C7 1.533(4) . ?
O3 H3A 0.82(2) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 C11 1.538(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C15 1.499(4) . ?
C7 C8 1.535(5) . ?
C7 C9 1.535(5) . ?
C7 C10 1.543(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.418(8) . ?
C11 C13A 1.498(15) . ?
C11 C12 1.506(6) . ?
C11 C13 1.622(9) . ?
C11 C14A 1.783(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.545(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.536(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.534(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.532(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.507(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.385(4) . ?
C25 C26 1.419(4) . ?
C26 C27 1.418(4) . ?
C27 C28 1.392(4) . ?
C27 C31 1.537(3) . ?
C28 C29 1.403(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 C35 1.530(4) . ?
C30 H30 0.9500 . ?
C31 C34 1.536(4) . ?
C31 C33 1.539(4) . ?
C31 C32 1.547(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.509(5) . ?
C35 C37 1.528(5) . ?
C35 C38 1.533(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.520(12) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.49(2) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.490(16) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 95.34(7) . . ?
O1 Sm1 O3 98.30(7) . . ?
O2 Sm1 O3 151.30(7) . . ?
O1 Sm1 O3 128.78(7) . 3_665 ?
O2 Sm1 O3 83.96(7) . 3_665 ?
O3 Sm1 O3 67.82(8) . 3_665 ?
O1 Sm1 N1 75.54(7) . . ?
O2 Sm1 N1 103.22(7) . . ?
O3 Sm1 N1 104.58(7) . . ?
O3 Sm1 N1 154.46(7) 3_665 . ?
O1 Sm1 N2 140.05(7) . . ?
O2 Sm1 N2 77.41(7) . . ?
O3 Sm1 N2 106.60(7) . . ?
O3 Sm1 N2 89.96(7) 3_665 . ?
N1 Sm1 N2 68.31(7) . . ?
O1 Sm1 Sm1 117.88(5) . 3_665 ?
O2 Sm1 Sm1 117.28(5) . 3_665 ?
O3 Sm1 Sm1 34.35(5) . 3_665 ?
O3 Sm1 Sm1 33.47(5) 3_665 3_665 ?
N1 Sm1 Sm1 134.41(5) . 3_665 ?
N2 Sm1 Sm1 99.77(5) . 3_665 ?
C1 O1 Sm1 142.07(18) . . ?
C16 N1 C19 105.1(2) . . ?
C16 N1 C15 111.2(2) . . ?
C19 N1 C15 107.9(2) . . ?
C16 N1 Sm1 120.30(17) . . ?
C19 N1 Sm1 114.56(16) . . ?
C15 N1 Sm1 97.22(15) . . ?
O1 C1 C6 118.1(3) . . ?
O1 C1 C2 123.8(3) . . ?
C6 C1 C2 118.2(3) . . ?
C26 O2 Sm1 129.27(16) . . ?
C24 N2 C23 110.4(2) . . ?
C24 N2 C20 112.0(2) . . ?
C23 N2 C20 102.5(2) . . ?
C24 N2 Sm1 109.80(15) . . ?
C23 N2 Sm1 113.71(16) . . ?
C20 N2 Sm1 108.28(16) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 121.5(3) . . ?
C1 C2 C7 120.3(3) . . ?
Sm1 O3 Sm1 112.18(8) . 3_665 ?
Sm1 O3 H3A 130(4) . . ?
Sm1 O3 H3A 117(4) 3_665 . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C11 122.1(3) . . ?
C3 C4 C11 120.9(3) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 C15 118.6(3) . . ?
C1 C6 C15 120.3(3) . . ?
C2 C7 C8 109.5(3) . . ?
C2 C7 C9 109.4(3) . . ?
C8 C7 C9 110.9(3) . . ?
C2 C7 C10 112.0(3) . . ?
C8 C7 C10 107.6(3) . . ?
C9 C7 C10 107.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 113.1(5) . . ?
C13A C11 C12 130.2(8) . . ?
C14 C11 C4 115.5(4) . . ?
C13A C11 C4 110.3(6) . . ?
C12 C11 C4 112.6(3) . . ?
C14 C11 C13 109.7(6) . . ?
C12 C11 C13 98.3(5) . . ?
C4 C11 C13 106.0(4) . . ?
C13A C11 C14A 98.6(9) . . ?
C12 C11 C14A 95.4(6) . . ?
C4 C11 C14A 103.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C6 C15 N1 116.2(2) . . ?
C6 C15 H15A 108.2 . . ?
N1 C15 H15A 108.2 . . ?
C6 C15 H15B 108.2 . . ?
N1 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
N1 C16 C17 104.8(2) . . ?
N1 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
N1 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C16 102.2(3) . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C17 C18 C19 104.8(2) . . ?
C17 C18 H18A 110.8 . . ?
C19 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
N1 C19 C20 112.5(2) . . ?
N1 C19 C18 107.0(2) . . ?
C20 C19 C18 113.8(2) . . ?
N1 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C18 C19 H19 107.8 . . ?
N2 C20 C19 112.3(2) . . ?
N2 C20 C21 101.9(2) . . ?
C19 C20 C21 117.6(2) . . ?
N2 C20 H20 108.2 . . ?
C19 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C22 C21 C20 104.3(2) . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C23 C22 C21 105.1(2) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
N2 C23 C22 104.3(2) . . ?
N2 C23 H23A 110.9 . . ?
C22 C23 H23A 110.9 . . ?
N2 C23 H23B 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
N2 C24 C25 114.2(2) . . ?
N2 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N2 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C30 C25 C26 120.8(3) . . ?
C30 C25 C24 120.1(2) . . ?
C26 C25 C24 119.1(2) . . ?
O2 C26 C27 123.2(2) . . ?
O2 C26 C25 118.4(2) . . ?
C27 C26 C25 118.4(2) . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 C31 120.4(2) . . ?
C26 C27 C31 121.4(2) . . ?
C27 C28 C29 124.0(3) . . ?
C27 C28 H28 118.0 . . ?
C29 C28 H28 118.0 . . ?
C30 C29 C28 116.6(3) . . ?
C30 C29 C35 121.9(3) . . ?
C28 C29 C35 121.4(3) . . ?
C25 C30 C29 122.0(2) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C34 C31 C27 110.9(2) . . ?
C34 C31 C33 108.0(2) . . ?
C27 C31 C33 112.5(2) . . ?
C34 C31 C32 108.8(2) . . ?
C27 C31 C32 109.1(2) . . ?
C33 C31 C32 107.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 111.0(4) . . ?
C36 C35 C29 108.9(3) . . ?
C37 C35 C29 111.5(3) . . ?
C36 C35 C38 108.8(4) . . ?
C37 C35 C38 105.9(3) . . ?
C29 C35 C38 110.8(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 119.0(7) . . ?
C46 C41 C47 121.0(7) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 119.1(10) . . ?
C56 C51 C57 120.7(10) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 121.1(10) . . ?
C66 C61 C67 118.8(10) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 C6 -5.3(4) . . . . ?
Sm1 O1 C1 C2 174.2(2) . . . . ?
O1 C1 C2 C3 178.4(3) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
O1 C1 C2 C7 -1.1(5) . . . . ?
C6 C1 C2 C7 178.5(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C7 C2 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 C11 -177.0(3) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C11 C4 C5 C6 176.4(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 C15 -178.4(3) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
O1 C1 C6 C15 -0.2(4) . . . . ?
C2 C1 C6 C15 -179.7(3) . . . . ?
C3 C2 C7 C8 -116.8(3) . . . . ?
C1 C2 C7 C8 62.7(4) . . . . ?
C3 C2 C7 C9 121.5(3) . . . . ?
C1 C2 C7 C9 -59.0(4) . . . . ?
C3 C2 C7 C10 2.5(5) . . . . ?
C1 C2 C7 C10 -178.0(3) . . . . ?
C5 C4 C11 C14 16.3(8) . . . . ?
C3 C4 C11 C14 -165.7(6) . . . . ?
C5 C4 C11 C13A -57.7(11) . . . . ?
C3 C4 C11 C13A 120.3(10) . . . . ?
C5 C4 C11 C12 148.2(4) . . . . ?
C3 C4 C11 C12 -33.8(6) . . . . ?
C5 C4 C11 C13 -105.4(6) . . . . ?
C3 C4 C11 C13 72.6(6) . . . . ?
C5 C4 C11 C14A 46.7(8) . . . . ?
C3 C4 C11 C14A -135.3(7) . . . . ?
C5 C6 C15 N1 -123.7(3) . . . . ?
C1 C6 C15 N1 57.5(4) . . . . ?
C16 N1 C15 C6 43.5(3) . . . . ?
C19 N1 C15 C6 158.2(2) . . . . ?
Sm1 N1 C15 C6 -83.0(2) . . . . ?
C19 N1 C16 C17 -34.6(3) . . . . ?
C15 N1 C16 C17 81.9(3) . . . . ?
Sm1 N1 C16 C17 -165.65(19) . . . . ?
N1 C16 C17 C18 40.6(3) . . . . ?
C16 C17 C18 C19 -30.3(3) . . . . ?
C16 N1 C19 C20 -110.6(3) . . . . ?
C15 N1 C19 C20 130.7(2) . . . . ?
Sm1 N1 C19 C20 23.6(3) . . . . ?
C16 N1 C19 C18 15.1(3) . . . . ?
C15 N1 C19 C18 -103.6(3) . . . . ?
Sm1 N1 C19 C18 149.35(19) . . . . ?
C17 C18 C19 N1 10.1(3) . . . . ?
C17 C18 C19 C20 135.0(3) . . . . ?
C24 N2 C20 C19 -68.1(3) . . . . ?
C23 N2 C20 C19 173.5(2) . . . . ?
Sm1 N2 C20 C19 53.1(2) . . . . ?
C24 N2 C20 C21 165.2(2) . . . . ?
C23 N2 C20 C21 46.9(3) . . . . ?
Sm1 N2 C20 C21 -73.6(2) . . . . ?
N1 C19 C20 N2 -52.7(3) . . . . ?
C18 C19 C20 N2 -174.6(2) . . . . ?
N1 C19 C20 C21 65.0(3) . . . . ?
C18 C19 C20 C21 -57.0(3) . . . . ?
N2 C20 C21 C22 -34.0(3) . . . . ?
C19 C20 C21 C22 -157.1(2) . . . . ?
C20 C21 C22 C23 9.0(3) . . . . ?
C24 N2 C23 C22 -160.9(2) . . . . ?
C20 N2 C23 C22 -41.5(3) . . . . ?
Sm1 N2 C23 C22 75.1(2) . . . . ?
C21 C22 C23 N2 19.6(3) . . . . ?
C23 N2 C24 C25 -62.6(3) . . . . ?
C20 N2 C24 C25 -176.2(2) . . . . ?
Sm1 N2 C24 C25 63.5(2) . . . . ?
N2 C24 C25 C30 112.0(3) . . . . ?
N2 C24 C25 C26 -69.2(3) . . . . ?
Sm1 O2 C26 C27 -123.3(2) . . . . ?
Sm1 O2 C26 C25 56.9(3) . . . . ?
C30 C25 C26 O2 -177.0(2) . . . . ?
C24 C25 C26 O2 4.3(4) . . . . ?
C30 C25 C26 C27 3.3(4) . . . . ?
C24 C25 C26 C27 -175.5(2) . . . . ?
O2 C26 C27 C28 176.9(2) . . . . ?
C25 C26 C27 C28 -3.4(4) . . . . ?
O2 C26 C27 C31 -1.5(4) . . . . ?
C25 C26 C27 C31 178.3(2) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C31 C27 C28 C29 179.7(3) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C27 C28 C29 C35 -174.8(3) . . . . ?
C26 C25 C30 C29 -0.9(4) . . . . ?
C24 C25 C30 C29 177.8(3) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C35 C29 C30 C25 174.7(3) . . . . ?
C28 C27 C31 C34 128.2(3) . . . . ?
C26 C27 C31 C34 -53.4(3) . . . . ?
C28 C27 C31 C33 7.1(4) . . . . ?
C26 C27 C31 C33 -174.5(2) . . . . ?
C28 C27 C31 C32 -111.9(3) . . . . ?
C26 C27 C31 C32 66.4(3) . . . . ?
C30 C29 C35 C36 -87.1(4) . . . . ?
C28 C29 C35 C36 88.6(4) . . . . ?
C30 C29 C35 C37 150.2(3) . . . . ?
C28 C29 C35 C37 -34.1(4) . . . . ?
C30 C29 C35 C38 32.5(4) . . . . ?
C28 C29 C35 C38 -151.8(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C41 C42 C43 179.0(7) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C47 C41 C46 C45 -179.0(7) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C51 C52 C53 -175.6(12) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C57 C51 C56 C55 175.5(12) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 177.0(10) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 -177.1(10) . . . . ?

_refine_diff_density_max         1.557
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_YbtBuOHOiPr
_database_code_depnum_ccdc_archive 'CCDC 1844089'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C185 H286 N8 O12 Yb4'
_chemical_formula_weight         3506.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4225(10)
_cell_length_b                   20.2868(12)
_cell_length_c                   21.5670(17)
_cell_angle_alpha                65.578(7)
_cell_angle_beta                 77.839(7)
_cell_angle_gamma                88.124(6)
_cell_volume                     4440.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2521
_cell_measurement_theta_min      4.1340
_cell_measurement_theta_max      44.6540

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    4.186
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_T_min  0.89428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.894
_oxdiff_exptl_absorpt_empirical_full_max 1.184
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            35041
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         70.137
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16785
_reflns_number_gt                14261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
two t-Bu groups of the Yb complex show rotational disorder 
in the ratio 70:30 (C11-C14/C11A-C14A) 
and 56:44 (C67, C68, C72-C75/C67A, C68A, C72A-C75A).
Atom C12 has been refined with ADP restraints.
All solvent molecules are disordered over two sites in the ratio 1:1. 
One hexane molcule (C81-C86)is located close to a centre of inversion and 
was refined with bond lenghts restraints and 50% occupation.
One toluene molecule (C101-C107) is disordered over a centre of inversion 
and was refined with 50% occupation. 
The other toluene molecule (C91-C97/C91A-C97A)is refined with ADP restraints. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+1.0356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16785
_refine_ls_number_parameters     1146
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.72437(2) 0.39245(2) 0.27170(2) 0.01892(4) Uani 1 1 d . . . . .
O1 O 0.72146(18) 0.62565(10) 0.27241(9) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.9430(2) 0.65636(12) 0.16607(11) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.7685(3) 0.67529(15) 0.28725(14) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.62677(17) 0.66590(10) 0.13856(9) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.84118(19) 0.61529(11) 0.07223(11) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.7345(3) 0.67716(16) 0.35320(15) 0.0325(7) Uani 1 1 d . . . . .
Yb2 Yb 0.73938(2) 0.58845(2) 0.19408(2) 0.01891(4) Uani 1 1 d . . . . .
O3 O 0.61738(16) 0.49046(9) 0.23798(9) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.88925(19) 0.30911(12) 0.26023(11) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.7928(3) 0.72965(17) 0.36471(16) 0.0388(8) Uani 1 1 d . . . . .
H3 H 0.7703 0.7310 0.4091 0.047 Uiso 1 1 calc R U . . .
O4 O 0.84749(16) 0.49039(9) 0.22641(9) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.9321 0.4909 0.2215 0.029 Uiso 1 1 calc R U . . .
N4 N 0.8289(2) 0.35846(13) 0.37259(12) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.8821(3) 0.77991(17) 0.31431(17) 0.0393(8) Uani 1 1 d . . . . .
O5 O 0.68410(16) 0.35935(9) 0.19723(9) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.9118(3) 0.77775(16) 0.24947(15) 0.0335(7) Uani 1 1 d . . . . .
H5 H 0.9715 0.8117 0.2138 0.040 Uiso 1 1 calc R U . . .
O6 O 0.59044(17) 0.32544(10) 0.35611(9) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.8561(3) 0.72707(15) 0.23527(14) 0.0272(6) Uani 1 1 d . . . . .
C7 C 0.6341(3) 0.62435(17) 0.41010(15) 0.0400(8) Uani 1 1 d . . . . .
C8 C 0.6658(4) 0.54535(18) 0.42551(17) 0.0566(11) Uani 1 1 d . . . . .
H8A H 0.6682 0.5363 0.3840 0.085 Uiso 1 1 calc R U . . .
H8B H 0.6049 0.5121 0.4644 0.085 Uiso 1 1 calc R U . . .
H8C H 0.7445 0.5375 0.4379 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5160(3) 0.6390(2) 0.38534(17) 0.0493(9) Uani 1 1 d . . . . .
H9A H 0.4950 0.6886 0.3774 0.074 Uiso 1 1 calc R U . . .
H9B H 0.4523 0.6046 0.4210 0.074 Uiso 1 1 calc R U . . .
H9C H 0.5251 0.6330 0.3418 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6158(4) 0.6333(2) 0.47879(17) 0.0525(10) Uani 1 1 d . . . . .
H10A H 0.6907 0.6248 0.4955 0.079 Uiso 1 1 calc R U . . .
H10B H 0.5523 0.5982 0.5138 0.079 Uiso 1 1 calc R U . . .
H10C H 0.5926 0.6826 0.4709 0.079 Uiso 1 1 calc R U . . .
C11 C 0.9573(11) 0.8355(9) 0.3273(8) 0.059(4) Uani 0.717(8) 1 d . . P A 1
C12 C 1.0828(9) 0.8176(7) 0.3237(7) 0.161(6) Uani 0.717(8) 1 d . U P A 1
H12A H 1.1172 0.8179 0.2779 0.241 Uiso 0.717(8) 1 calc R U P A 1
H12B H 1.1278 0.8535 0.3304 0.241 Uiso 0.717(8) 1 calc R U P A 1
H12C H 1.0877 0.7693 0.3603 0.241 Uiso 0.717(8) 1 calc R U P A 1
C13 C 0.8992(8) 0.8358(4) 0.3982(3) 0.075(3) Uani 0.717(8) 1 d . . P A 1
H13A H 0.8153 0.8479 0.3990 0.113 Uiso 0.717(8) 1 calc R U P A 1
H13B H 0.9026 0.7876 0.4354 0.113 Uiso 0.717(8) 1 calc R U P A 1
H13C H 0.9426 0.8719 0.4055 0.113 Uiso 0.717(8) 1 calc R U P A 1
C14 C 0.9457(11) 0.9119(4) 0.2706(4) 0.104(4) Uani 0.717(8) 1 d . . P A 1
H14A H 0.8608 0.9225 0.2742 0.156 Uiso 0.717(8) 1 calc R U P A 1
H14B H 0.9895 0.9482 0.2774 0.156 Uiso 0.717(8) 1 calc R U P A 1
H14C H 0.9793 0.9132 0.2244 0.156 Uiso 0.717(8) 1 calc R U P A 1
C11A C 0.921(2) 0.8364(19) 0.3317(16) 0.031(5) Uani 0.283(8) 1 d . . P A 2
C12A C 0.988(2) 0.7975(9) 0.3956(8) 0.075(7) Uani 0.283(8) 1 d . . P A 2
H12D H 1.0161 0.8341 0.4088 0.112 Uiso 0.283(8) 1 calc R U P A 2
H12E H 0.9322 0.7618 0.4356 0.112 Uiso 0.283(8) 1 calc R U P A 2
H12F H 1.0572 0.7731 0.3812 0.112 Uiso 0.283(8) 1 calc R U P A 2
C13A C 0.8289(15) 0.8838(7) 0.3504(8) 0.064(5) Uani 0.283(8) 1 d . . P A 2
H13D H 0.8681 0.9191 0.3608 0.096 Uiso 0.283(8) 1 calc R U P A 2
H13E H 0.7903 0.9094 0.3111 0.096 Uiso 0.283(8) 1 calc R U P A 2
H13F H 0.7682 0.8535 0.3915 0.096 Uiso 0.283(8) 1 calc R U P A 2
C14A C 1.0282(16) 0.8858(8) 0.2734(7) 0.046(4) Uani 0.283(8) 1 d . . P A 2
H14D H 1.0529 0.9233 0.2863 0.070 Uiso 0.283(8) 1 calc R U P A 2
H14E H 1.0959 0.8561 0.2684 0.070 Uiso 0.283(8) 1 calc R U P A 2
H14F H 1.0023 0.9087 0.2290 0.070 Uiso 0.283(8) 1 calc R U P A 2
C15 C 0.8934(3) 0.72644(14) 0.16397(14) 0.0258(6) Uani 1 1 d . . . . .
H15A H 0.8231 0.7355 0.1421 0.031 Uiso 1 1 calc R U . . .
H15B H 0.9549 0.7665 0.1343 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0283(3) 0.63259(17) 0.21411(16) 0.0347(7) Uani 1 1 d . . . . .
H16A H 0.9850 0.6025 0.2624 0.042 Uiso 1 1 calc R U . . .
H16B H 1.0689 0.6752 0.2137 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1194(3) 0.58876(18) 0.18745(17) 0.0401(8) Uani 1 1 d . . . . .
H17A H 1.2018 0.6037 0.1861 0.048 Uiso 1 1 calc R U . . .
H17B H 1.1040 0.5364 0.2181 0.048 Uiso 1 1 calc R U . . .
C18 C 1.1043(3) 0.6042(2) 0.11460(19) 0.0471(9) Uani 1 1 d . . . . .
H18A H 1.0704 0.5605 0.1135 0.057 Uiso 1 1 calc R U . . .
H18B H 1.1823 0.6196 0.0808 0.057 Uiso 1 1 calc R U . . .
C19 C 1.0174(3) 0.66558(16) 0.09734(14) 0.0291(6) Uani 1 1 d . . . . .
H19 H 1.0668 0.7122 0.0784 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9411(2) 0.67266(15) 0.04437(13) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.9059 0.7212 0.0298 0.029 Uiso 1 1 calc R U . . .
C21 C 1.0145(3) 0.66593(16) -0.02119(15) 0.0320(7) Uani 1 1 d . . . . .
H21A H 1.1004 0.6796 -0.0286 0.038 Uiso 1 1 calc R U . . .
H21B H 0.9846 0.6975 -0.0631 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9967(3) 0.58516(16) -0.00638(15) 0.0328(7) Uani 1 1 d . . . . .
H22A H 0.9725 0.5804 -0.0459 0.039 Uiso 1 1 calc R U . . .
H22B H 1.0717 0.5602 0.0012 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8966(3) 0.55280(15) 0.06007(14) 0.0272(6) Uani 1 1 d . . . . .
H23A H 0.8359 0.5238 0.0537 0.033 Uiso 1 1 calc R U . . .
H23B H 0.9304 0.5210 0.1003 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7484(2) 0.63946(14) 0.02764(13) 0.0242(6) Uani 1 1 d . . . . .
H24A H 0.7845 0.6407 -0.0188 0.029 Uiso 1 1 calc R U . . .
H24B H 0.6803 0.6025 0.0491 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7002(2) 0.71179(14) 0.01753(14) 0.0242(6) Uani 1 1 d . . . . .
C26 C 0.7144(3) 0.76775(15) -0.04865(15) 0.0296(6) Uani 1 1 d . . . . .
H26 H 0.7619 0.7613 -0.0873 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6609(3) 0.83295(15) -0.05963(15) 0.0316(7) Uani 1 1 d . . . . .
C28 C 0.5910(3) 0.83933(15) -0.00181(16) 0.0324(7) Uani 1 1 d . . . . .
H28 H 0.5521 0.8832 -0.0087 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5741(3) 0.78527(15) 0.06613(16) 0.0295(6) Uani 1 1 d . . . . .
C30 C 0.6330(2) 0.72030(14) 0.07599(14) 0.0256(6) Uani 1 1 d . . . . .
C31 C 0.6776(3) 0.89308(16) -0.13431(16) 0.0383(8) Uani 1 1 d . . . . .
C32 C 0.8096(3) 0.9141(2) -0.16572(19) 0.0562(11) Uani 1 1 d . . . . .
H32A H 0.8191 0.9547 -0.2118 0.084 Uiso 1 1 calc R U . . .
H32B H 0.8502 0.8726 -0.1705 0.084 Uiso 1 1 calc R U . . .
H32C H 0.8449 0.9287 -0.1353 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6239(3) 0.86558(19) -0.17925(17) 0.0476(9) Uani 1 1 d . . . . .
H33A H 0.5388 0.8510 -0.1583 0.071 Uiso 1 1 calc R U . . .
H33B H 0.6665 0.8238 -0.1820 0.071 Uiso 1 1 calc R U . . .
H33C H 0.6321 0.9043 -0.2263 0.071 Uiso 1 1 calc R U . . .
C34 C 0.6160(4) 0.96161(18) -0.13543(19) 0.0539(10) Uani 1 1 d . . . . .
H34A H 0.5294 0.9503 -0.1176 0.081 Uiso 1 1 calc R U . . .
H34B H 0.6311 0.9991 -0.1834 0.081 Uiso 1 1 calc R U . . .
H34C H 0.6479 0.9793 -0.1060 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4922(3) 0.79500(17) 0.12770(17) 0.0396(8) Uani 1 1 d . . . . .
C36 C 0.4360(4) 0.8693(2) 0.1051(2) 0.0551(10) Uani 1 1 d . . . . .
H36A H 0.4999 0.9081 0.0832 0.083 Uiso 1 1 calc R U . . .
H36B H 0.3859 0.8734 0.1461 0.083 Uiso 1 1 calc R U . . .
H36C H 0.3866 0.8737 0.0717 0.083 Uiso 1 1 calc R U . . .
C37 C 0.5642(4) 0.7898(2) 0.18233(19) 0.0526(10) Uani 1 1 d . . . . .
H37A H 0.5959 0.7416 0.2006 0.079 Uiso 1 1 calc R U . . .
H37B H 0.5116 0.7976 0.2206 0.079 Uiso 1 1 calc R U . . .
H37C H 0.6308 0.8268 0.1605 0.079 Uiso 1 1 calc R U . . .
C38 C 0.3887(3) 0.7361(2) 0.1609(2) 0.0549(10) Uani 1 1 d . . . . .
H38A H 0.3422 0.7406 0.1261 0.082 Uiso 1 1 calc R U . . .
H38B H 0.3364 0.7420 0.2003 0.082 Uiso 1 1 calc R U . . .
H38C H 0.4214 0.6881 0.1773 0.082 Uiso 1 1 calc R U . . .
C39 C 0.4906(2) 0.47762(16) 0.24818(15) 0.0304(6) Uani 1 1 d . . . . .
H39 H 0.4739 0.4245 0.2631 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4261(3) 0.4970(2) 0.3063(2) 0.0552(10) Uani 1 1 d . . . . .
H40A H 0.4524 0.4670 0.3494 0.083 Uiso 1 1 calc R U . . .
H40B H 0.3394 0.4884 0.3134 0.083 Uiso 1 1 calc R U . . .
H40C H 0.4447 0.5483 0.2940 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4484(3) 0.51801(17) 0.18093(17) 0.0358(7) Uani 1 1 d . . . . .
H41A H 0.4603 0.5704 0.1664 0.054 Uiso 1 1 calc R U . . .
H41B H 0.3630 0.5052 0.1884 0.054 Uiso 1 1 calc R U . . .
H41C H 0.4946 0.5046 0.1446 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7021(2) 0.30618(14) 0.17589(13) 0.0207(5) Uani 1 1 d . . . . .
C43 C 0.7692(2) 0.24775(14) 0.21008(14) 0.0237(6) Uani 1 1 d . . . . .
C44 C 0.7932(2) 0.19229(15) 0.18827(15) 0.0272(6) Uani 1 1 d . . . . .
H44 H 0.8396 0.1541 0.2119 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7510(2) 0.19111(15) 0.13262(14) 0.0252(6) Uani 1 1 d . . . . .
C46 C 0.6816(2) 0.24794(14) 0.10062(14) 0.0238(6) Uani 1 1 d . . . . .
H46 H 0.6502 0.2474 0.0634 0.029 Uiso 1 1 calc R U . . .
C47 C 0.6555(2) 0.30529(14) 0.11977(13) 0.0210(5) Uani 1 1 d . . . . .
C48 C 0.7810(3) 0.12995(16) 0.10848(16) 0.0317(7) Uani 1 1 d . . . . .
C49 C 0.9174(3) 0.1279(2) 0.0886(2) 0.0527(10) Uani 1 1 d . . . . .
H49A H 0.9517 0.1194 0.1290 0.079 Uiso 1 1 calc R U . . .
H49B H 0.9509 0.1743 0.0504 0.079 Uiso 1 1 calc R U . . .
H49C H 0.9370 0.0887 0.0735 0.079 Uiso 1 1 calc R U . . .
C50 C 0.7318(3) 0.14075(18) 0.04420(17) 0.0415(8) Uani 1 1 d . . . . .
H50A H 0.7553 0.1012 0.0301 0.062 Uiso 1 1 calc R U . . .
H50B H 0.7646 0.1872 0.0059 0.062 Uiso 1 1 calc R U . . .
H50C H 0.6441 0.1407 0.0556 0.062 Uiso 1 1 calc R U . . .
C51 C 0.7281(4) 0.05753(17) 0.16723(19) 0.0470(9) Uani 1 1 d . . . . .
H51A H 0.7645 0.0474 0.2073 0.070 Uiso 1 1 calc R U . . .
H51B H 0.7447 0.0189 0.1511 0.070 Uiso 1 1 calc R U . . .
H51C H 0.6412 0.0597 0.1811 0.070 Uiso 1 1 calc R U . . .
C52 C 0.5754(2) 0.36446(15) 0.08323(14) 0.0241(6) Uani 1 1 d . . . . .
C53 C 0.5424(3) 0.35580(17) 0.02101(16) 0.0358(7) Uani 1 1 d . . . . .
H53A H 0.6158 0.3585 -0.0132 0.054 Uiso 1 1 calc R U . . .
H53B H 0.4914 0.3947 -0.0008 0.054 Uiso 1 1 calc R U . . .
H53C H 0.4989 0.3087 0.0376 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4581(2) 0.36026(16) 0.13545(16) 0.0324(7) Uani 1 1 d . . . . .
H54A H 0.4151 0.3131 0.1516 0.049 Uiso 1 1 calc R U . . .
H54B H 0.4078 0.3991 0.1127 0.049 Uiso 1 1 calc R U . . .
H54C H 0.4766 0.3659 0.1754 0.049 Uiso 1 1 calc R U . . .
C55 C 0.6405(3) 0.43992(15) 0.05403(15) 0.0284(6) Uani 1 1 d . . . . .
H55A H 0.6632 0.4476 0.0920 0.043 Uiso 1 1 calc R U . . .
H55B H 0.5871 0.4773 0.0326 0.043 Uiso 1 1 calc R U . . .
H55C H 0.7128 0.4429 0.0189 0.043 Uiso 1 1 calc R U . . .
C56 C 0.8127(3) 0.24381(14) 0.27296(14) 0.0264(6) Uani 1 1 d . . . . .
H56A H 0.7421 0.2376 0.3109 0.032 Uiso 1 1 calc R U . . .
H56B H 0.8594 0.2003 0.2892 0.032 Uiso 1 1 calc R U . . .
C57 C 0.9769(3) 0.33280(17) 0.19281(14) 0.0307(6) Uani 1 1 d . . . . .
H57A H 0.9394 0.3634 0.1538 0.037 Uiso 1 1 calc R U . . .
H57B H 1.0088 0.2905 0.1846 0.037 Uiso 1 1 calc R U . . .
C58 C 1.0745(3) 0.37527(19) 0.19933(16) 0.0403(8) Uani 1 1 d . . . . .
H58A H 1.0538 0.4262 0.1877 0.048 Uiso 1 1 calc R U . . .
H58B H 1.1513 0.3748 0.1681 0.048 Uiso 1 1 calc R U . . .
C59 C 1.0828(3) 0.3371(2) 0.27482(17) 0.0499(10) Uani 1 1 d . . . . .
H59A H 1.0919 0.3728 0.2941 0.060 Uiso 1 1 calc R U . . .
H59B H 1.1525 0.3064 0.2795 0.060 Uiso 1 1 calc R U . . .
C60 C 0.9645(3) 0.28988(18) 0.31355(14) 0.0313(7) Uani 1 1 d . . . . .
H60 H 0.9852 0.2385 0.3247 0.038 Uiso 1 1 calc R U . . .
C61 C 0.8931(3) 0.29097(16) 0.38209(14) 0.0285(6) Uani 1 1 d . . . . .
H61 H 0.8327 0.2487 0.4053 0.034 Uiso 1 1 calc R U . . .
C62 C 0.9754(3) 0.28468(18) 0.43261(16) 0.0384(8) Uani 1 1 d . . . . .
H62A H 0.9344 0.2549 0.4815 0.046 Uiso 1 1 calc R U . . .
H62B H 1.0507 0.2624 0.4214 0.046 Uiso 1 1 calc R U . . .
C63 C 1.0011(3) 0.3628(2) 0.42160(17) 0.0450(9) Uani 1 1 d . . . . .
H63A H 1.0871 0.3780 0.4008 0.054 Uiso 1 1 calc R U . . .
H63B H 0.9797 0.3676 0.4664 0.054 Uiso 1 1 calc R U . . .
C64 C 0.9222(3) 0.40934(18) 0.37140(17) 0.0420(8) Uani 1 1 d . . . . .
H64A H 0.8838 0.4460 0.3869 0.050 Uiso 1 1 calc R U . . .
H64B H 0.9714 0.4348 0.3236 0.050 Uiso 1 1 calc R U . . .
C65 C 0.7314(3) 0.34586(18) 0.43687(15) 0.0354(7) Uani 1 1 d . . . . .
H65A H 0.7701 0.3433 0.4747 0.043 Uiso 1 1 calc R U . . .
H65B H 0.6817 0.3884 0.4262 0.043 Uiso 1 1 calc R U . . .
C66 C 0.6502(3) 0.27906(18) 0.46335(15) 0.0320(7) Uani 1 1 d . . . . .
C67 C 0.641(2) 0.2148(10) 0.5290(12) 0.028(3) Uani 0.445(7) 1 d . . P B 1
H67 H 0.6933 0.2142 0.5580 0.034 Uiso 0.445(7) 1 calc R U P B 1
C68 C 0.5618(14) 0.1545(7) 0.5527(8) 0.027(3) Uani 0.445(7) 1 d . . P B 1
C72 C 0.5568(11) 0.0930(6) 0.6256(5) 0.034(2) Uani 0.445(7) 1 d . . P B 1
C73 C 0.6832(8) 0.0638(5) 0.6329(4) 0.054(3) Uani 0.445(7) 1 d . . P B 1
H73A H 0.6775 0.0241 0.6792 0.081 Uiso 0.445(7) 1 calc R U P B 1
H73B H 0.7382 0.1030 0.6272 0.081 Uiso 0.445(7) 1 calc R U P B 1
H73C H 0.7134 0.0460 0.5970 0.081 Uiso 0.445(7) 1 calc R U P B 1
C74 C 0.4728(10) 0.0287(4) 0.6413(4) 0.050(2) Uani 0.445(7) 1 d . . P B 1
H74A H 0.4971 0.0105 0.6052 0.075 Uiso 0.445(7) 1 calc R U P B 1
H74B H 0.3904 0.0440 0.6420 0.075 Uiso 0.445(7) 1 calc R U P B 1
H74C H 0.4768 -0.0099 0.6869 0.075 Uiso 0.445(7) 1 calc R U P B 1
C75 C 0.5134(13) 0.1224(5) 0.6810(5) 0.065(4) Uani 0.445(7) 1 d . . P B 1
H75A H 0.4932 0.0818 0.7272 0.097 Uiso 0.445(7) 1 calc R U P B 1
H75B H 0.4421 0.1497 0.6713 0.097 Uiso 0.445(7) 1 calc R U P B 1
H75C H 0.5771 0.1543 0.6799 0.097 Uiso 0.445(7) 1 calc R U P B 1
C67A C 0.6413(17) 0.2352(8) 0.5319(10) 0.030(3) Uani 0.555(7) 1 d . . P B 2
H67A H 0.6887 0.2452 0.5586 0.036 Uiso 0.555(7) 1 calc R U P B 2
C68A C 0.5619(12) 0.1761(6) 0.5610(6) 0.031(2) Uani 0.555(7) 1 d . . P B 2
C72A C 0.5442(8) 0.1204(6) 0.6379(5) 0.045(2) Uani 0.555(7) 1 d . . P B 2
C73A C 0.4166(8) 0.1229(4) 0.6772(3) 0.058(2) Uani 0.555(7) 1 d . . P B 2
H73D H 0.3584 0.1080 0.6572 0.087 Uiso 0.555(7) 1 calc R U P B 2
H73E H 0.4030 0.1724 0.6729 0.087 Uiso 0.555(7) 1 calc R U P B 2
H73F H 0.4070 0.0899 0.7266 0.087 Uiso 0.555(7) 1 calc R U P B 2
C74A C 0.5652(9) 0.0456(6) 0.6405(4) 0.078(4) Uani 0.555(7) 1 d . . P B 2
H74D H 0.5161 0.0359 0.6126 0.117 Uiso 0.555(7) 1 calc R U P B 2
H74E H 0.5428 0.0095 0.6890 0.117 Uiso 0.555(7) 1 calc R U P B 2
H74F H 0.6501 0.0427 0.6216 0.117 Uiso 0.555(7) 1 calc R U P B 2
C75A C 0.6329(8) 0.1403(5) 0.6735(4) 0.078(3) Uani 0.555(7) 1 d . . P B 2
H75D H 0.6182 0.1065 0.7229 0.117 Uiso 0.555(7) 1 calc R U P B 2
H75E H 0.6215 0.1898 0.6696 0.117 Uiso 0.555(7) 1 calc R U P B 2
H75F H 0.7154 0.1371 0.6506 0.117 Uiso 0.555(7) 1 calc R U P B 2
C69 C 0.4890(3) 0.1613(2) 0.51477(17) 0.0486(10) Uani 1 1 d . . . . .
H69 H 0.4219 0.1271 0.5346 0.058 Uiso 1 1 calc R U . B 1
C70 C 0.4946(3) 0.21299(17) 0.44701(15) 0.0340(7) Uani 1 1 d . . . . .
C71 C 0.5775(2) 0.27318(15) 0.42060(13) 0.0258(6) Uani 1 1 d . . . . .
C76 C 0.4085(3) 0.2061(2) 0.40395(17) 0.0447(9) Uani 1 1 d . . . . .
C77 C 0.3264(3) 0.2696(2) 0.39051(19) 0.0602(12) Uani 1 1 d . . . . .
H77A H 0.2806 0.2677 0.4351 0.090 Uiso 1 1 calc R U . . .
H77B H 0.2710 0.2663 0.3627 0.090 Uiso 1 1 calc R U . . .
H77C H 0.3752 0.3155 0.3651 0.090 Uiso 1 1 calc R U . . .
C78 C 0.3285(4) 0.1350(3) 0.4420(2) 0.0758(15) Uani 1 1 d . . . . .
H78A H 0.3793 0.0935 0.4525 0.114 Uiso 1 1 calc R U . . .
H78B H 0.2766 0.1325 0.4121 0.114 Uiso 1 1 calc R U . . .
H78C H 0.2790 0.1337 0.4856 0.114 Uiso 1 1 calc R U . . .
C79 C 0.4771(4) 0.2068(2) 0.33367(19) 0.0586(11) Uani 1 1 d . . . . .
H79A H 0.5245 0.2529 0.3059 0.088 Uiso 1 1 calc R U . . .
H79B H 0.4197 0.2011 0.3080 0.088 Uiso 1 1 calc R U . . .
H79C H 0.5308 0.1667 0.3425 0.088 Uiso 1 1 calc R U . . .
C81 C -0.1579(11) 0.3828(7) 0.6385(6) 0.073(4) Uani 0.5 1 d D U P C -1
H81A H -0.1478 0.3421 0.6815 0.110 Uiso 0.5 1 calc R U P C -1
H81B H -0.1968 0.4214 0.6498 0.110 Uiso 0.5 1 calc R U P C -1
H81C H -0.2077 0.3662 0.6152 0.110 Uiso 0.5 1 calc R U P C -1
C82 C -0.0305(10) 0.4129(6) 0.5882(5) 0.088(3) Uani 0.5 1 d D U P C -1
H82A H 0.0199 0.4284 0.6124 0.105 Uiso 0.5 1 calc R U P C -1
H82B H 0.0090 0.3733 0.5779 0.105 Uiso 0.5 1 calc R U P C -1
C83 C -0.0371(9) 0.4709(5) 0.5258(4) 0.055(2) Uani 0.5 1 d D U P C -1
H83A H -0.0846 0.5084 0.5359 0.066 Uiso 0.5 1 calc R U P C -1
H83B H -0.0791 0.4541 0.4987 0.066 Uiso 0.5 1 calc R U P C -1
C84 C 0.0811(15) 0.5027(10) 0.4843(8) 0.182(9) Uani 0.5 1 d D U P C -1
H84A H 0.1059 0.5350 0.5039 0.218 Uiso 0.5 1 calc R U P C -1
H84B H 0.1355 0.4623 0.4946 0.218 Uiso 0.5 1 calc R U P C -1
C85 C 0.1079(14) 0.5406(7) 0.4145(7) 0.118(5) Uani 0.5 1 d D U P C -1
H85A H 0.0322 0.5384 0.3999 0.142 Uiso 0.5 1 calc R U P C -1
H85B H 0.1627 0.5102 0.3971 0.142 Uiso 0.5 1 calc R U P C -1
C86 C 0.157(3) 0.6130(13) 0.3726(12) 0.249(16) Uani 0.5 1 d D U P C -1
H86A H 0.1653 0.6235 0.3232 0.374 Uiso 0.5 1 calc R U P C -1
H86B H 0.1039 0.6469 0.3842 0.374 Uiso 0.5 1 calc R U P C -1
H86C H 0.2363 0.6183 0.3814 0.374 Uiso 0.5 1 calc R U P C -1
C91 C 1.0316(7) 0.0680(7) 0.3913(7) 0.108(5) Uani 0.5 1 d G U P D 1
H91 H 1.1116 0.0624 0.3712 0.129 Uiso 0.5 1 calc R U P D 1
C92 C 0.9363(10) 0.0514(6) 0.3684(5) 0.083(4) Uani 0.5 1 d G U P D 1
H92 H 0.9511 0.0343 0.3327 0.100 Uiso 0.5 1 calc R U P D 1
C93 C 0.8193(8) 0.0596(5) 0.3978(5) 0.071(3) Uani 0.5 1 d G U P D 1
C94 C 0.7976(7) 0.0845(5) 0.4501(4) 0.061(3) Uani 0.5 1 d G U P D 1
H94 H 0.7176 0.0901 0.4702 0.073 Uiso 0.5 1 calc R U P D 1
C95 C 0.8930(9) 0.1011(5) 0.4729(5) 0.075(3) Uani 0.5 1 d G U P D 1
H95 H 0.8781 0.1182 0.5087 0.090 Uiso 0.5 1 calc R U P D 1
C96 C 1.0100(8) 0.0929(6) 0.4435(7) 0.100(5) Uani 0.5 1 d G U P D 1
H96 H 1.0751 0.1043 0.4592 0.120 Uiso 0.5 1 calc R U P D 1
C97 C 0.7193(15) 0.0417(7) 0.3773(8) 0.149(7) Uani 0.5 1 d . U P D 1
H97A H 0.6453 0.0513 0.4039 0.224 Uiso 0.5 1 calc R U P D 1
H97B H 0.7253 0.0712 0.3274 0.224 Uiso 0.5 1 calc R U P D 1
H97C H 0.7182 -0.0098 0.3863 0.224 Uiso 0.5 1 calc R U P D 1
C91A C 0.9822(6) 0.0623(5) 0.3919(5) 0.066(3) Uani 0.5 1 d G U P E 2
C92A C 0.8880(9) 0.0474(6) 0.3672(5) 0.070(3) Uani 0.5 1 d G U P E 2
H92A H 0.9036 0.0298 0.3319 0.084 Uiso 0.5 1 calc R U P E 2
C93A C 0.7709(7) 0.0582(6) 0.3941(6) 0.111(6) Uani 0.5 1 d G U P E 2
H93A H 0.7065 0.0480 0.3771 0.134 Uiso 0.5 1 calc R U P E 2
C94A C 0.7481(7) 0.0839(6) 0.4457(6) 0.090(4) Uani 0.5 1 d G U P E 2
H94A H 0.6681 0.0914 0.4641 0.108 Uiso 0.5 1 calc R U P E 2
C95A C 0.8423(10) 0.0989(6) 0.4705(5) 0.104(5) Uani 0.5 1 d G U P E 2
H95A H 0.8267 0.1165 0.5058 0.125 Uiso 0.5 1 calc R U P E 2
C96A C 0.9594(8) 0.0880(5) 0.4436(5) 0.074(3) Uani 0.5 1 d G U P E 2
H96A H 1.0238 0.0982 0.4605 0.089 Uiso 0.5 1 calc R U P E 2
C97A C 1.1074(10) 0.0544(7) 0.3619(6) 0.103(4) Uani 0.5 1 d . U P E 2
H97D H 1.1612 0.0671 0.3857 0.155 Uiso 0.5 1 calc R U P E 2
H97E H 1.1173 0.0040 0.3680 0.155 Uiso 0.5 1 calc R U P E 2
H97F H 1.1270 0.0866 0.3121 0.155 Uiso 0.5 1 calc R U P E 2
C101 C 0.0725(6) 0.0174(4) -0.0094(4) 0.0508(19) Uani 0.5 1 d G . P F -1
C102 C 0.0184(7) -0.0406(3) 0.0519(3) 0.046(3) Uani 0.5 1 d G . P F -1
H102 H 0.0606 -0.0625 0.0882 0.055 Uiso 0.5 1 calc R U P F -1
C103 C -0.0975(7) -0.0665(3) 0.0600(3) 0.061(2) Uani 0.5 1 d G . P F -1
H103 H -0.1345 -0.1062 0.1019 0.073 Uiso 0.5 1 calc R U P F -1
C104 C -0.1593(5) -0.0344(4) 0.0068(4) 0.067(5) Uani 0.5 1 d G . P F -1
H104 H -0.2385 -0.0521 0.0123 0.081 Uiso 0.5 1 calc R U P F -1
C105 C -0.1052(7) 0.0236(4) -0.0545(3) 0.064(2) Uani 0.5 1 d G . P F -1
H105 H -0.1475 0.0456 -0.0909 0.077 Uiso 0.5 1 calc R U P F -1
C106 C 0.0107(8) 0.0495(3) -0.0626(3) 0.056(3) Uani 0.5 1 d G . P F -1
H106 H 0.0477 0.0892 -0.1045 0.067 Uiso 0.5 1 calc R U P F -1
C107 C 0.1957(16) 0.0444(9) -0.0168(7) 0.085(5) Uani 0.5 1 d . . P F -1
H10D H 0.1944 0.0940 -0.0200 0.127 Uiso 0.5 1 calc R U P F -1
H10E H 0.2472 0.0439 -0.0591 0.127 Uiso 0.5 1 calc R U P F -1
H10F H 0.2271 0.0130 0.0239 0.127 Uiso 0.5 1 calc R U P F -1


_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 O6 2.1021(18) . ?
Yb1 O5 2.1131(17) . ?
Yb1 O4 2.2088(18) . ?
Yb1 O3 2.2351(17) . ?
Yb1 N3 2.531(2) . ?
Yb1 N4 2.537(2) . ?
Yb1 C56 3.140(3) . ?
Yb1 C39 3.149(3) . ?
Yb1 Yb2 3.6140(3) . ?
O1 C1 1.334(3) . ?
O1 Yb2 2.0890(18) . ?
N1 C19 1.485(3) . ?
N1 C16 1.496(3) . ?
N1 C15 1.499(3) . ?
N1 Yb2 2.570(2) . ?
C1 C6 1.409(4) . ?
C1 C2 1.409(4) . ?
O2 C30 1.333(3) . ?
O2 Yb2 2.1257(18) . ?
N2 C23 1.493(3) . ?
N2 C20 1.496(3) . ?
N2 C24 1.515(3) . ?
N2 Yb2 2.475(2) . ?
C2 C3 1.405(4) . ?
C2 C7 1.539(4) . ?
Yb2 O3 2.2043(17) . ?
Yb2 O4 2.2412(18) . ?
Yb2 C15 3.113(3) . ?
O3 C39 1.434(3) . ?
N3 C57 1.479(3) . ?
N3 C60 1.496(3) . ?
N3 C56 1.506(3) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
O4 H4 0.9500 . ?
N4 C61 1.490(4) . ?
N4 C64 1.496(4) . ?
N4 C65 1.517(4) . ?
C4 C5 1.386(4) . ?
C4 C11A 1.45(4) . ?
C4 C11 1.585(15) . ?
O5 C42 1.332(3) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
O6 C71 1.336(3) . ?
C6 C15 1.512(4) . ?
C7 C9 1.529(5) . ?
C7 C10 1.537(4) . ?
C7 C8 1.543(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.462(16) . ?
C11 C13 1.536(17) . ?
C11 C14 1.550(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11A C13A 1.51(4) . ?
C11A C14A 1.57(3) . ?
C11A C12A 1.62(3) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.521(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.539(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.541(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.546(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.540(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.496(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.388(4) . ?
C25 C30 1.404(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 C31 1.543(4) . ?
C28 C29 1.397(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(4) . ?
C29 C35 1.536(4) . ?
C31 C32 1.512(5) . ?
C31 C34 1.531(5) . ?
C31 C33 1.532(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.539(5) . ?
C35 C37 1.541(5) . ?
C35 C36 1.544(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.507(4) . ?
C39 C41 1.514(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.411(4) . ?
C42 C47 1.428(3) . ?
C43 C44 1.387(4) . ?
C43 C56 1.511(4) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C48 1.536(4) . ?
C46 C47 1.391(4) . ?
C46 H46 0.9500 . ?
C47 C52 1.533(3) . ?
C48 C51 1.525(4) . ?
C48 C49 1.531(4) . ?
C48 C50 1.534(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.537(4) . ?
C52 C55 1.541(4) . ?
C52 C53 1.545(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.494(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.509(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.546(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.539(4) . ?
C60 H60 1.0000 . ?
C61 C62 1.547(3) . ?
C61 H61 1.0000 . ?
C62 C63 1.532(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.545(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.498(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67A 1.36(2) . ?
C66 C71 1.404(4) . ?
C66 C67 1.46(2) . ?
C67 C68 1.39(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.251(15) . ?
C68 C72 1.542(18) . ?
C72 C74 1.522(13) . ?
C72 C75 1.531(12) . ?
C72 C73 1.556(14) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C67A C68A 1.364(19) . ?
C67A H67A 0.9500 . ?
C68A C69 1.545(11) . ?
C68A C72A 1.548(14) . ?
C72A C74A 1.510(13) . ?
C72A C73A 1.535(11) . ?
C72A C75A 1.545(13) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C69 C70 1.392(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.409(4) . ?
C70 C76 1.533(4) . ?
C76 C77 1.533(5) . ?
C76 C78 1.543(5) . ?
C76 C79 1.548(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C82 1.585(13) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.389(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.453(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.346(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.426(16) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 C97 1.415(13) . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C91A C92A 1.3900 . ?
C91A C96A 1.3900 . ?
C91A C97A 1.473(12) . ?
C92A C93A 1.3900 . ?
C92A H92A 0.9500 . ?
C93A C94A 1.3900 . ?
C93A H93A 0.9500 . ?
C94A C95A 1.3900 . ?
C94A H94A 0.9500 . ?
C95A C96A 1.3900 . ?
C95A H95A 0.9500 . ?
C96A H96A 0.9500 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.479(16) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Yb1 O5 96.65(7) . . ?
O6 Yb1 O4 147.00(7) . . ?
O5 Yb1 O4 114.05(7) . . ?
O6 Yb1 O3 96.50(7) . . ?
O5 Yb1 O3 92.94(7) . . ?
O4 Yb1 O3 71.21(6) . . ?
O6 Yb1 N3 104.85(7) . . ?
O5 Yb1 N3 76.72(7) . . ?
O4 Yb1 N3 94.16(7) . . ?
O3 Yb1 N3 157.13(7) . . ?
O6 Yb1 N4 78.45(7) . . ?
O5 Yb1 N4 144.38(7) . . ?
O4 Yb1 N4 82.88(7) . . ?
O3 Yb1 N4 122.60(7) . . ?
N3 Yb1 N4 70.74(7) . . ?
O6 Yb1 C56 82.99(8) . . ?
O5 Yb1 C56 61.24(7) . . ?
O4 Yb1 C56 121.58(7) . . ?
O3 Yb1 C56 153.77(7) . . ?
N3 Yb1 C56 28.30(7) . . ?
N4 Yb1 C56 83.14(7) . . ?
O6 Yb1 C39 76.28(7) . . ?
O5 Yb1 C39 82.55(8) . . ?
O4 Yb1 C39 95.25(7) . . ?
O3 Yb1 C39 24.04(7) . . ?
N3 Yb1 C39 159.25(8) . . ?
N4 Yb1 C39 128.83(8) . . ?
C56 Yb1 C39 135.63(7) . . ?
O6 Yb1 Yb2 125.24(6) . . ?
O5 Yb1 Yb2 106.70(5) . . ?
O4 Yb1 Yb2 36.00(5) . . ?
O3 Yb1 Yb2 35.22(5) . . ?
N3 Yb1 Yb2 128.22(5) . . ?
N4 Yb1 Yb2 104.63(5) . . ?
C56 Yb1 Yb2 151.50(5) . . ?
C39 Yb1 Yb2 59.26(5) . . ?
C1 O1 Yb2 141.41(17) . . ?
C19 N1 C16 104.3(2) . . ?
C19 N1 C15 111.5(2) . . ?
C16 N1 C15 109.4(2) . . ?
C19 N1 Yb2 112.43(16) . . ?
C16 N1 Yb2 122.73(17) . . ?
C15 N1 Yb2 96.28(15) . . ?
O1 C1 C6 118.7(2) . . ?
O1 C1 C2 122.3(3) . . ?
C6 C1 C2 119.0(3) . . ?
C30 O2 Yb2 139.05(18) . . ?
C23 N2 C20 104.9(2) . . ?
C23 N2 C24 105.5(2) . . ?
C20 N2 C24 109.72(19) . . ?
C23 N2 Yb2 115.69(15) . . ?
C20 N2 Yb2 112.64(15) . . ?
C24 N2 Yb2 108.08(15) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C7 121.2(3) . . ?
C1 C2 C7 120.7(3) . . ?
O1 Yb2 O2 93.85(8) . . ?
O1 Yb2 O3 105.97(7) . . ?
O2 Yb2 O3 99.32(7) . . ?
O1 Yb2 O4 106.05(7) . . ?
O2 Yb2 O4 159.57(7) . . ?
O3 Yb2 O4 71.18(6) . . ?
O1 Yb2 N2 143.46(7) . . ?
O2 Yb2 N2 79.20(7) . . ?
O3 Yb2 N2 110.55(7) . . ?
O4 Yb2 N2 87.19(7) . . ?
O1 Yb2 N1 76.87(7) . . ?
O2 Yb2 N1 106.37(7) . . ?
O3 Yb2 N1 153.96(7) . . ?
O4 Yb2 N1 83.09(7) . . ?
N2 Yb2 N1 71.03(7) . . ?
O1 Yb2 C15 61.66(7) . . ?
O2 Yb2 C15 82.97(7) . . ?
O3 Yb2 C15 167.61(7) . . ?
O4 Yb2 C15 110.28(7) . . ?
N2 Yb2 C15 81.84(7) . . ?
N1 Yb2 C15 28.60(7) . . ?
O1 Yb2 Yb1 109.37(5) . . ?
O2 Yb2 Yb1 132.88(5) . . ?
O3 Yb2 Yb1 35.79(5) . . ?
O4 Yb2 Yb1 35.40(5) . . ?
N2 Yb2 Yb1 101.06(5) . . ?
N1 Yb2 Yb1 118.35(5) . . ?
C15 Yb2 Yb1 144.11(5) . . ?
C39 O3 Yb2 134.46(16) . . ?
C39 O3 Yb1 116.54(15) . . ?
Yb2 O3 Yb1 108.99(7) . . ?
C57 N3 C60 104.5(2) . . ?
C57 N3 C56 110.8(2) . . ?
C60 N3 C56 110.3(2) . . ?
C57 N3 Yb1 117.78(16) . . ?
C60 N3 Yb1 114.50(17) . . ?
C56 N3 Yb1 98.90(15) . . ?
C4 C3 C2 123.5(3) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
Yb1 O4 Yb2 108.60(8) . . ?
Yb1 O4 H4 125.7 . . ?
Yb2 O4 H4 125.7 . . ?
C61 N4 C64 103.4(2) . . ?
C61 N4 C65 110.2(2) . . ?
C64 N4 C65 105.9(2) . . ?
C61 N4 Yb1 110.01(16) . . ?
C64 N4 Yb1 120.70(17) . . ?
C65 N4 Yb1 106.47(16) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C11A 126.0(11) . . ?
C3 C4 C11A 116.1(12) . . ?
C5 C4 C11 117.9(6) . . ?
C3 C4 C11 124.8(6) . . ?
C42 O5 Yb1 141.40(16) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C71 O6 Yb1 140.72(17) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C15 119.4(3) . . ?
C1 C6 C15 120.0(2) . . ?
C9 C7 C10 107.9(3) . . ?
C9 C7 C2 109.3(3) . . ?
C10 C7 C2 112.0(3) . . ?
C9 C7 C8 110.0(3) . . ?
C10 C7 C8 107.7(3) . . ?
C2 C7 C8 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.5(11) . . ?
C12 C11 C14 111.1(11) . . ?
C13 C11 C14 107.2(12) . . ?
C12 C11 C4 111.1(11) . . ?
C13 C11 C4 109.0(8) . . ?
C14 C11 C4 106.8(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C11A C13A 118.5(19) . . ?
C4 C11A C14A 111(2) . . ?
C13A C11A C14A 109(2) . . ?
C4 C11A C12A 107(2) . . ?
C13A C11A C12A 109(2) . . ?
C14A C11A C12A 100.6(18) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1 C15 C6 113.2(2) . . ?
N1 C15 Yb2 55.12(12) . . ?
C6 C15 Yb2 97.98(16) . . ?
N1 C15 H15A 108.9 . . ?
C6 C15 H15A 108.9 . . ?
Yb2 C15 H15A 64.8 . . ?
N1 C15 H15B 108.9 . . ?
C6 C15 H15B 108.9 . . ?
Yb2 C15 H15B 152.9 . . ?
H15A C15 H15B 107.7 . . ?
N1 C16 C17 106.5(2) . . ?
N1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
N1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C18 C17 C16 106.2(3) . . ?
C18 C17 H17A 110.5 . . ?
C16 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
C16 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 105.2(3) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
N1 C19 C20 112.4(2) . . ?
N1 C19 C18 104.7(2) . . ?
C20 C19 C18 118.4(3) . . ?
N1 C19 H19 106.9 . . ?
C20 C19 H19 106.9 . . ?
C18 C19 H19 106.9 . . ?
N2 C20 C19 113.6(2) . . ?
N2 C20 C21 104.6(2) . . ?
C19 C20 C21 112.6(2) . . ?
N2 C20 H20 108.6 . . ?
C19 C20 H20 108.6 . . ?
C21 C20 H20 108.6 . . ?
C20 C21 C22 104.9(2) . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C21 105.5(2) . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
N2 C23 C22 106.7(2) . . ?
N2 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
N2 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C25 C24 N2 115.8(2) . . ?
C25 C24 H24A 108.3 . . ?
N2 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
N2 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C30 120.6(3) . . ?
C26 C25 C24 120.8(3) . . ?
C30 C25 C24 118.4(2) . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 117.1(3) . . ?
C28 C27 C31 123.2(3) . . ?
C26 C27 C31 119.6(3) . . ?
C27 C28 C29 124.0(3) . . ?
C27 C28 H28 118.0 . . ?
C29 C28 H28 118.0 . . ?
C28 C29 C30 117.6(3) . . ?
C28 C29 C35 121.4(3) . . ?
C30 C29 C35 121.1(3) . . ?
O2 C30 C25 117.9(2) . . ?
O2 C30 C29 123.0(3) . . ?
C25 C30 C29 119.1(2) . . ?
C32 C31 C34 107.4(3) . . ?
C32 C31 C33 109.6(3) . . ?
C34 C31 C33 108.4(3) . . ?
C32 C31 C27 110.0(3) . . ?
C34 C31 C27 111.9(3) . . ?
C33 C31 C27 109.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 C38 109.2(3) . . ?
C29 C35 C37 110.2(3) . . ?
C38 C35 C37 110.1(3) . . ?
C29 C35 C36 112.5(3) . . ?
C38 C35 C36 107.5(3) . . ?
C37 C35 C36 107.3(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 109.2(3) . . ?
O3 C39 C41 111.1(2) . . ?
C40 C39 C41 112.7(3) . . ?
O3 C39 Yb1 39.41(11) . . ?
C40 C39 Yb1 116.5(2) . . ?
C41 C39 Yb1 129.0(2) . . ?
O3 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C41 C39 H39 107.9 . . ?
Yb1 C39 H39 68.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 C43 119.2(2) . . ?
O5 C42 C47 122.7(2) . . ?
C43 C42 C47 118.1(2) . . ?
C44 C43 C42 121.1(2) . . ?
C44 C43 C56 119.0(2) . . ?
C42 C43 C56 119.8(2) . . ?
C43 C44 C45 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 116.6(3) . . ?
C44 C45 C48 120.8(3) . . ?
C46 C45 C48 122.6(3) . . ?
C47 C46 C45 124.2(3) . . ?
C47 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C46 C47 C42 118.2(2) . . ?
C46 C47 C52 120.8(2) . . ?
C42 C47 C52 121.0(2) . . ?
C51 C48 C49 109.7(3) . . ?
C51 C48 C50 108.3(3) . . ?
C49 C48 C50 107.2(3) . . ?
C51 C48 C45 109.7(3) . . ?
C49 C48 C45 109.2(2) . . ?
C50 C48 C45 112.7(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 C54 109.3(2) . . ?
C47 C52 C55 110.4(2) . . ?
C54 C52 C55 110.2(2) . . ?
C47 C52 C53 112.2(2) . . ?
C54 C52 C53 107.8(2) . . ?
C55 C52 C53 106.9(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N3 C56 C43 114.6(2) . . ?
N3 C56 Yb1 52.81(12) . . ?
C43 C56 Yb1 98.16(16) . . ?
N3 C56 H56A 108.6 . . ?
C43 C56 H56A 108.6 . . ?
Yb1 C56 H56A 67.5 . . ?
N3 C56 H56B 108.6 . . ?
C43 C56 H56B 108.6 . . ?
Yb1 C56 H56B 152.7 . . ?
H56A C56 H56B 107.6 . . ?
N3 C57 C58 104.9(2) . . ?
N3 C57 H57A 110.8 . . ?
C58 C57 H57A 110.8 . . ?
N3 C57 H57B 110.8 . . ?
C58 C57 H57B 110.8 . . ?
H57A C57 H57B 108.8 . . ?
C57 C58 C59 104.4(3) . . ?
C57 C58 H58A 110.9 . . ?
C59 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
C59 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C58 C59 C60 106.1(2) . . ?
C58 C59 H59A 110.5 . . ?
C60 C59 H59A 110.5 . . ?
C58 C59 H59B 110.5 . . ?
C60 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
N3 C60 C61 111.5(2) . . ?
N3 C60 C59 105.1(2) . . ?
C61 C60 C59 120.2(3) . . ?
N3 C60 H60 106.4 . . ?
C61 C60 H60 106.4 . . ?
C59 C60 H60 106.4 . . ?
N4 C61 C60 113.9(2) . . ?
N4 C61 C62 105.7(2) . . ?
C60 C61 C62 111.8(2) . . ?
N4 C61 H61 108.4 . . ?
C60 C61 H61 108.4 . . ?
C62 C61 H61 108.4 . . ?
C63 C62 C61 104.9(2) . . ?
C63 C62 H62A 110.8 . . ?
C61 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C61 C62 H62B 110.8 . . ?
H62A C62 H62B 108.8 . . ?
C62 C63 C64 105.4(2) . . ?
C62 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
N4 C64 C63 106.8(3) . . ?
N4 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
N4 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C66 C65 N4 115.7(2) . . ?
C66 C65 H65A 108.3 . . ?
N4 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
N4 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C67A C66 C71 126.0(7) . . ?
C71 C66 C67 113.7(8) . . ?
C67A C66 C65 114.3(7) . . ?
C71 C66 C65 118.8(3) . . ?
C67 C66 C65 127.4(8) . . ?
C68 C67 C66 125.7(17) . . ?
C68 C67 H67 117.2 . . ?
C66 C67 H67 117.2 . . ?
C69 C68 C67 113.8(14) . . ?
C69 C68 C72 125.9(11) . . ?
C67 C68 C72 119.5(14) . . ?
C74 C72 C75 108.3(9) . . ?
C74 C72 C68 112.8(8) . . ?
C75 C72 C68 109.2(9) . . ?
C74 C72 C73 107.2(11) . . ?
C75 C72 C73 108.3(9) . . ?
C68 C72 C73 110.9(9) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C66 C67A C68A 117.6(12) . . ?
C66 C67A H67A 121.2 . . ?
C68A C67A H67A 121.2 . . ?
C67A C68A C69 119.2(11) . . ?
C67A C68A C72A 123.3(12) . . ?
C69 C68A C72A 117.5(9) . . ?
C74A C72A C73A 110.5(8) . . ?
C74A C72A C75A 109.9(8) . . ?
C73A C72A C75A 107.7(10) . . ?
C74A C72A C68A 109.3(9) . . ?
C73A C72A C68A 109.4(8) . . ?
C75A C72A C68A 109.9(8) . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C72A C74A H74D 109.5 . . ?
C72A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C72A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C72A C75A H75D 109.5 . . ?
C72A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C72A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C68 C69 C70 127.7(7) . . ?
C70 C69 C68A 119.3(5) . . ?
C68 C69 H69 116.1 . . ?
C70 C69 H69 116.1 . . ?
C69 C70 C71 118.1(3) . . ?
C69 C70 C76 120.6(3) . . ?
C71 C70 C76 121.2(3) . . ?
O6 C71 C66 118.1(3) . . ?
O6 C71 C70 122.7(3) . . ?
C66 C71 C70 119.2(3) . . ?
C77 C76 C70 108.4(3) . . ?
C77 C76 C78 108.0(3) . . ?
C70 C76 C78 112.4(3) . . ?
C77 C76 C79 109.8(3) . . ?
C70 C76 C79 111.6(3) . . ?
C78 C76 C79 106.6(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C81 113.0(9) . . ?
C83 C82 H82A 109.0 . . ?
C81 C82 H82A 109.0 . . ?
C83 C82 H82B 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
C82 C83 C84 111.8(10) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 107.9 . . ?
C85 C84 C83 125.1(14) . . ?
C85 C84 H84A 106.0 . . ?
C83 C84 H84A 106.0 . . ?
C85 C84 H84B 106.0 . . ?
C83 C84 H84B 106.0 . . ?
H84A C84 H84B 106.3 . . ?
C84 C85 C86 130.8(17) . . ?
C84 C85 H85A 104.6 . . ?
C86 C85 H85A 104.6 . . ?
C84 C85 H85B 104.6 . . ?
C86 C85 H85B 104.6 . . ?
H85A C85 H85B 105.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 H91 120.0 . . ?
C96 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 C97 121.9(10) . . ?
C94 C93 C97 118.1(10) . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C92A C91A C96A 120.0 . . ?
C92A C91A C97A 120.9(8) . . ?
C96A C91A C97A 119.1(8) . . ?
C91A C92A C93A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C95A C94A C93A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C95A C96A C91A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C91A C96A H96A 120.0 . . ?
C91A C97A H97D 109.5 . . ?
C91A C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
C91A C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 119.1(9) . . ?
C106 C101 C107 120.9(9) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C101 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb2 O1 C1 C6 5.8(5) . . . . ?
Yb2 O1 C1 C2 -173.5(2) . . . . ?
O1 C1 C2 C3 177.3(3) . . . . ?
C6 C1 C2 C3 -1.9(5) . . . . ?
O1 C1 C2 C7 -4.2(5) . . . . ?
C6 C1 C2 C7 176.6(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C7 C2 C3 C4 -178.3(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C2 C3 C4 C11A 172.0(13) . . . . ?
C2 C3 C4 C11 -174.7(7) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C11A C4 C5 C6 -170.5(15) . . . . ?
C11 C4 C5 C6 175.4(7) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C4 C5 C6 C15 -179.0(3) . . . . ?
O1 C1 C6 C5 -176.9(3) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
O1 C1 C6 C15 1.1(4) . . . . ?
C2 C1 C6 C15 -179.6(3) . . . . ?
C3 C2 C7 C9 115.2(3) . . . . ?
C1 C2 C7 C9 -63.2(4) . . . . ?
C3 C2 C7 C10 -4.3(5) . . . . ?
C1 C2 C7 C10 177.3(3) . . . . ?
C3 C2 C7 C8 -124.0(3) . . . . ?
C1 C2 C7 C8 57.6(4) . . . . ?
C5 C4 C11 C12 -64.1(13) . . . . ?
C3 C4 C11 C12 111.8(10) . . . . ?
C5 C4 C11 C13 172.7(7) . . . . ?
C3 C4 C11 C13 -11.4(14) . . . . ?
C5 C4 C11 C14 57.2(11) . . . . ?
C3 C4 C11 C14 -126.9(8) . . . . ?
C5 C4 C11A C13A 113.3(18) . . . . ?
C3 C4 C11A C13A -57(2) . . . . ?
C5 C4 C11A C14A -14(3) . . . . ?
C3 C4 C11A C14A 175.8(12) . . . . ?
C5 C4 C11A C12A -123.3(15) . . . . ?
C3 C4 C11A C12A 67(2) . . . . ?
C19 N1 C15 C6 -159.5(2) . . . . ?
C16 N1 C15 C6 -44.6(3) . . . . ?
Yb2 N1 C15 C6 83.4(2) . . . . ?
C19 N1 C15 Yb2 117.1(2) . . . . ?
C16 N1 C15 Yb2 -128.0(2) . . . . ?
C5 C6 C15 N1 119.1(3) . . . . ?
C1 C6 C15 N1 -59.0(4) . . . . ?
C5 C6 C15 Yb2 174.4(2) . . . . ?
C1 C6 C15 Yb2 -3.6(3) . . . . ?
C19 N1 C16 C17 -31.9(3) . . . . ?
C15 N1 C16 C17 -151.3(2) . . . . ?
Yb2 N1 C16 C17 97.3(2) . . . . ?
N1 C16 C17 C18 14.2(3) . . . . ?
C16 C17 C18 C19 8.2(4) . . . . ?
C16 N1 C19 C20 166.6(2) . . . . ?
C15 N1 C19 C20 -75.4(3) . . . . ?
Yb2 N1 C19 C20 31.5(3) . . . . ?
C16 N1 C19 C18 36.8(3) . . . . ?
C15 N1 C19 C18 154.7(2) . . . . ?
Yb2 N1 C19 C18 -98.4(2) . . . . ?
C17 C18 C19 N1 -27.9(3) . . . . ?
C17 C18 C19 C20 -154.0(3) . . . . ?
C23 N2 C20 C19 -85.7(3) . . . . ?
C24 N2 C20 C19 161.4(2) . . . . ?
Yb2 N2 C20 C19 40.9(3) . . . . ?
C23 N2 C20 C21 37.5(3) . . . . ?
C24 N2 C20 C21 -75.4(3) . . . . ?
Yb2 N2 C20 C21 164.11(17) . . . . ?
N1 C19 C20 N2 -49.1(3) . . . . ?
C18 C19 C20 N2 73.2(3) . . . . ?
N1 C19 C20 C21 -167.8(2) . . . . ?
C18 C19 C20 C21 -45.5(3) . . . . ?
N2 C20 C21 C22 -29.2(3) . . . . ?
C19 C20 C21 C22 94.6(3) . . . . ?
C20 C21 C22 C23 10.1(3) . . . . ?
C20 N2 C23 C22 -31.2(3) . . . . ?
C24 N2 C23 C22 84.7(3) . . . . ?
Yb2 N2 C23 C22 -155.93(18) . . . . ?
C21 C22 C23 N2 12.6(3) . . . . ?
C23 N2 C24 C25 -166.3(2) . . . . ?
C20 N2 C24 C25 -53.8(3) . . . . ?
Yb2 N2 C24 C25 69.4(2) . . . . ?
N2 C24 C25 C26 119.3(3) . . . . ?
N2 C24 C25 C30 -65.0(3) . . . . ?
C30 C25 C26 C27 -1.6(4) . . . . ?
C24 C25 C26 C27 174.0(3) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C25 C26 C27 C31 -179.0(3) . . . . ?
C26 C27 C28 C29 1.6(4) . . . . ?
C31 C27 C28 C29 179.5(3) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C27 C28 C29 C35 -178.1(3) . . . . ?
Yb2 O2 C30 C25 39.0(4) . . . . ?
Yb2 O2 C30 C29 -141.8(2) . . . . ?
C26 C25 C30 O2 -177.1(2) . . . . ?
C24 C25 C30 O2 7.2(4) . . . . ?
C26 C25 C30 C29 3.6(4) . . . . ?
C24 C25 C30 C29 -172.1(2) . . . . ?
C28 C29 C30 O2 177.8(3) . . . . ?
C35 C29 C30 O2 -3.7(4) . . . . ?
C28 C29 C30 C25 -3.0(4) . . . . ?
C35 C29 C30 C25 175.5(3) . . . . ?
C28 C27 C31 C32 123.6(3) . . . . ?
C26 C27 C31 C32 -58.5(4) . . . . ?
C28 C27 C31 C34 4.3(4) . . . . ?
C26 C27 C31 C34 -177.8(3) . . . . ?
C28 C27 C31 C33 -115.9(3) . . . . ?
C26 C27 C31 C33 62.0(4) . . . . ?
C28 C29 C35 C38 118.4(3) . . . . ?
C30 C29 C35 C38 -60.0(4) . . . . ?
C28 C29 C35 C37 -120.5(3) . . . . ?
C30 C29 C35 C37 61.1(4) . . . . ?
C28 C29 C35 C36 -0.8(4) . . . . ?
C30 C29 C35 C36 -179.3(3) . . . . ?
Yb2 O3 C39 C40 -71.9(3) . . . . ?
Yb1 O3 C39 C40 108.7(2) . . . . ?
Yb2 O3 C39 C41 53.1(3) . . . . ?
Yb1 O3 C39 C41 -126.3(2) . . . . ?
Yb2 O3 C39 Yb1 179.4(3) . . . . ?
Yb1 O5 C42 C43 0.5(4) . . . . ?
Yb1 O5 C42 C47 -179.98(18) . . . . ?
O5 C42 C43 C44 -178.1(2) . . . . ?
C47 C42 C43 C44 2.4(4) . . . . ?
O5 C42 C43 C56 3.9(4) . . . . ?
C47 C42 C43 C56 -175.7(2) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C56 C43 C44 C45 177.1(3) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C43 C44 C45 C48 178.7(3) . . . . ?
C44 C45 C46 C47 1.7(4) . . . . ?
C48 C45 C46 C47 -178.1(3) . . . . ?
C45 C46 C47 C42 -0.2(4) . . . . ?
C45 C46 C47 C52 -178.2(2) . . . . ?
O5 C42 C47 C46 178.7(2) . . . . ?
C43 C42 C47 C46 -1.8(4) . . . . ?
O5 C42 C47 C52 -3.4(4) . . . . ?
C43 C42 C47 C52 176.2(2) . . . . ?
C44 C45 C48 C51 62.3(4) . . . . ?
C46 C45 C48 C51 -117.9(3) . . . . ?
C44 C45 C48 C49 -57.9(4) . . . . ?
C46 C45 C48 C49 121.8(3) . . . . ?
C44 C45 C48 C50 -177.0(3) . . . . ?
C46 C45 C48 C50 2.8(4) . . . . ?
C46 C47 C52 C54 113.6(3) . . . . ?
C42 C47 C52 C54 -64.3(3) . . . . ?
C46 C47 C52 C55 -125.1(3) . . . . ?
C42 C47 C52 C55 57.0(3) . . . . ?
C46 C47 C52 C53 -6.0(4) . . . . ?
C42 C47 C52 C53 176.1(2) . . . . ?
C57 N3 C56 C43 -43.1(3) . . . . ?
C60 N3 C56 C43 -158.4(2) . . . . ?
Yb1 N3 C56 C43 81.3(2) . . . . ?
C57 N3 C56 Yb1 -124.4(2) . . . . ?
C60 N3 C56 Yb1 120.4(2) . . . . ?
C44 C43 C56 N3 125.0(3) . . . . ?
C42 C43 C56 N3 -56.9(3) . . . . ?
C44 C43 C56 Yb1 177.7(2) . . . . ?
C42 C43 C56 Yb1 -4.2(3) . . . . ?
C60 N3 C57 C58 -39.2(3) . . . . ?
C56 N3 C57 C58 -158.0(2) . . . . ?
Yb1 N3 C57 C58 89.2(2) . . . . ?
N3 C57 C58 C59 35.2(3) . . . . ?
C57 C58 C59 C60 -17.7(4) . . . . ?
C57 N3 C60 C61 159.1(2) . . . . ?
C56 N3 C60 C61 -81.7(3) . . . . ?
Yb1 N3 C60 C61 28.8(3) . . . . ?
C57 N3 C60 C59 27.3(3) . . . . ?
C56 N3 C60 C59 146.4(3) . . . . ?
Yb1 N3 C60 C59 -103.1(2) . . . . ?
C58 C59 C60 N3 -5.7(4) . . . . ?
C58 C59 C60 C61 -132.4(3) . . . . ?
C64 N4 C61 C60 -85.5(3) . . . . ?
C65 N4 C61 C60 161.7(2) . . . . ?
Yb1 N4 C61 C60 44.7(3) . . . . ?
C64 N4 C61 C62 37.6(3) . . . . ?
C65 N4 C61 C62 -75.2(3) . . . . ?
Yb1 N4 C61 C62 167.75(17) . . . . ?
N3 C60 C61 N4 -50.2(3) . . . . ?
C59 C60 C61 N4 73.5(3) . . . . ?
N3 C60 C61 C62 -169.9(2) . . . . ?
C59 C60 C61 C62 -46.2(4) . . . . ?
N4 C61 C62 C63 -26.9(3) . . . . ?
C60 C61 C62 C63 97.5(3) . . . . ?
C61 C62 C63 C64 5.8(4) . . . . ?
C61 N4 C64 C63 -33.9(3) . . . . ?
C65 N4 C64 C63 81.9(3) . . . . ?
Yb1 N4 C64 C63 -157.3(2) . . . . ?
C62 C63 C64 N4 17.1(4) . . . . ?
C61 N4 C65 C66 -48.7(3) . . . . ?
C64 N4 C65 C66 -159.9(3) . . . . ?
Yb1 N4 C65 C66 70.5(3) . . . . ?
N4 C65 C66 C67A 126.8(8) . . . . ?
N4 C65 C66 C71 -63.3(4) . . . . ?
N4 C65 C66 C67 113.0(11) . . . . ?
C71 C66 C67 C68 -5(2) . . . . ?
C65 C66 C67 C68 178.2(12) . . . . ?
C66 C67 C68 C69 -5(2) . . . . ?
C66 C67 C68 C72 -175.8(14) . . . . ?
C69 C68 C72 C74 15.2(18) . . . . ?
C67 C68 C72 C74 -175.7(14) . . . . ?
C69 C68 C72 C75 -105.3(12) . . . . ?
C67 C68 C72 C75 63.8(17) . . . . ?
C69 C68 C72 C73 135.4(12) . . . . ?
C67 C68 C72 C73 -55.5(16) . . . . ?
C71 C66 C67A C68A 6.0(16) . . . . ?
C65 C66 C67A C68A 175.1(9) . . . . ?
C66 C67A C68A C69 1.4(17) . . . . ?
C66 C67A C68A C72A 178.6(10) . . . . ?
C67A C68A C72A C74A -123.5(12) . . . . ?
C69 C68A C72A C74A 53.7(11) . . . . ?
C67A C68A C72A C73A 115.3(13) . . . . ?
C69 C68A C72A C73A -67.4(12) . . . . ?
C67A C68A C72A C75A -2.8(16) . . . . ?
C69 C68A C72A C75A 174.5(9) . . . . ?
C67 C68 C69 C70 15.0(16) . . . . ?
C72 C68 C69 C70 -175.3(9) . . . . ?
C67A C68A C69 C70 -8.0(13) . . . . ?
C72A C68A C69 C70 174.7(7) . . . . ?
C68 C69 C70 C71 -12.8(9) . . . . ?
C68A C69 C70 C71 7.2(7) . . . . ?
C68 C69 C70 C76 170.1(8) . . . . ?
C68A C69 C70 C76 -169.9(6) . . . . ?
Yb1 O6 C71 C66 39.1(4) . . . . ?
Yb1 O6 C71 C70 -140.9(3) . . . . ?
C67A C66 C71 O6 173.2(8) . . . . ?
C67 C66 C71 O6 -172.2(10) . . . . ?
C65 C66 C71 O6 4.6(4) . . . . ?
C67A C66 C71 C70 -6.8(9) . . . . ?
C67 C66 C71 C70 7.8(10) . . . . ?
C65 C66 C71 C70 -175.5(3) . . . . ?
C69 C70 C71 O6 179.5(3) . . . . ?
C76 C70 C71 O6 -3.4(5) . . . . ?
C69 C70 C71 C66 -0.5(5) . . . . ?
C76 C70 C71 C66 176.6(3) . . . . ?
C69 C70 C76 C77 114.5(4) . . . . ?
C71 C70 C76 C77 -62.5(4) . . . . ?
C69 C70 C76 C78 -4.8(5) . . . . ?
C71 C70 C76 C78 178.2(3) . . . . ?
C69 C70 C76 C79 -124.5(4) . . . . ?
C71 C70 C76 C79 58.5(4) . . . . ?
C81 C82 C83 C84 173.4(10) . . . . ?
C82 C83 C84 C85 155.6(18) . . . . ?
C83 C84 C85 C86 121(3) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C91 C92 C93 C97 -178.5(10) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C97 C93 C94 C95 178.6(9) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C96A C91A C92A C93A 0.0 . . . . ?
C97A C91A C92A C93A -177.2(9) . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C93A C94A C95A 0.0 . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
C94A C95A C96A C91A 0.0 . . . . ?
C92A C91A C96A C95A 0.0 . . . . ?
C97A C91A C96A C95A 177.3(9) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C107 C101 C102 C103 179.7(10) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C107 C101 C106 C105 -179.7(11) . . . . ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.066

