# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_e:\1\g131101a\g131101a
_database_code_depnum_ccdc_archive 'CCDC 1409281'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H71 N6 O1 Yb'
_chemical_formula_sum            'C55 H71 N6 O1 Yb'
_chemical_formula_weight         1005.22

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.96635(13)
_cell_length_b                   17.8687(2)
_cell_length_c                   23.4143(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0642(12)
_cell_angle_gamma                90.00
_cell_volume                     4913.45(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9498
_cell_measurement_theta_min      3.8490
_cell_measurement_theta_max      73.1660

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_exptl_absorpt_coefficient_mu    3.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_special_details           
; 
 ?

;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18788
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         67.08
_reflns_number_total             8774
_reflns_number_gt                7389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8774
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.766684(12) 0.763587(9) 0.588601(6) 0.02415(6) Uani 1 1 d . . .
O1 O 1.0720(2) 0.58611(14) 0.68508(12) 0.0456(6) Uani 1 1 d . . .
N1 N 0.8604(2) 0.88090(14) 0.59237(11) 0.0288(5) Uani 1 1 d . . .
N2 N 0.7688(2) 0.78945(17) 0.48976(12) 0.0340(6) Uani 1 1 d . . .
N3 N 0.5967(2) 0.81930(15) 0.60483(12) 0.0309(6) Uani 1 1 d . . .
N4 N 0.6313(2) 0.66597(15) 0.56979(12) 0.0308(6) Uani 1 1 d . . .
N5 N 0.9428(2) 0.70243(15) 0.61051(11) 0.0290(5) Uani 1 1 d . . .
N6 N 0.8403(2) 0.71371(15) 0.68015(11) 0.0281(5) Uani 1 1 d . . .
C1 C 0.8218(3) 1.0161(2) 0.57518(18) 0.0479(9) Uani 1 1 d . . .
H1A H 0.8555 1.0201 0.6157 0.072 Uiso 1 1 calc R . .
H1B H 0.7494 1.0411 0.5680 0.072 Uiso 1 1 calc R . .
H1C H 0.8711 1.0390 0.5523 0.072 Uiso 1 1 calc R . .
C2 C 0.8052(3) 0.93465(19) 0.55874(15) 0.0340(7) Uani 1 1 d . . .
C3 C 0.7251(3) 0.9181(2) 0.50768(15) 0.0390(8) Uani 1 1 d . . .
H3 H 0.6702 0.9547 0.4959 0.047 Uiso 1 1 calc R . .
C4 C 0.7168(3) 0.8548(2) 0.47273(15) 0.0376(8) Uani 1 1 d . . .
C5 C 0.6420(3) 0.8614(3) 0.41248(17) 0.0568(11) Uani 1 1 d . . .
H5A H 0.6878 0.8763 0.3850 0.085 Uiso 1 1 calc R . .
H5B H 0.5838 0.8981 0.4133 0.085 Uiso 1 1 calc R . .
H5C H 0.6073 0.8139 0.4012 0.085 Uiso 1 1 calc R . .
C6 C 0.9575(3) 0.89902(17) 0.63654(15) 0.0317(7) Uani 1 1 d . . .
C7 C 1.0588(3) 0.92675(19) 0.62344(16) 0.0383(8) Uani 1 1 d . . .
C8 C 1.1520(3) 0.9364(2) 0.66905(19) 0.0501(10) Uani 1 1 d . . .
H8 H 1.2198 0.9551 0.6610 0.060 Uiso 1 1 calc R . .
C9 C 1.1456(3) 0.9189(2) 0.72524(19) 0.0543(11) Uani 1 1 d . . .
H9 H 1.2092 0.9248 0.7547 0.065 Uiso 1 1 calc R . .
C10 C 1.0454(3) 0.8927(2) 0.73822(17) 0.0483(9) Uani 1 1 d . . .
H10 H 1.0404 0.8815 0.7765 0.058 Uiso 1 1 calc R . .
C11 C 0.9517(3) 0.88297(18) 0.69370(15) 0.0354(7) Uani 1 1 d . . .
H11 H 0.8837 0.8654 0.7024 0.043 Uiso 1 1 calc R . .
C12 C 1.0729(3) 0.9447(2) 0.56234(18) 0.0501(10) Uani 1 1 d . . .
H12A H 1.0703 0.9980 0.5568 0.075 Uiso 1 1 calc R . .
H12B H 1.0125 0.9218 0.5351 0.075 Uiso 1 1 calc R . .
H12C H 1.1448 0.9259 0.5563 0.075 Uiso 1 1 calc R . .
C13 C 0.7904(3) 0.7391(2) 0.44594(15) 0.0369(8) Uani 1 1 d . . .
C14 C 0.8620(3) 0.7583(2) 0.40692(16) 0.0429(8) Uani 1 1 d . . .
C15 C 0.8874(4) 0.7041(3) 0.36881(18) 0.0562(11) Uani 1 1 d . . .
H15 H 0.9333 0.7171 0.3425 0.067 Uiso 1 1 calc R . .
C16 C 0.8470(4) 0.6319(3) 0.36849(19) 0.0622(12) Uani 1 1 d . . .
H16 H 0.8666 0.5966 0.3429 0.075 Uiso 1 1 calc R . .
C17 C 0.7772(4) 0.6127(3) 0.40653(19) 0.0606(12) Uani 1 1 d . . .
H17 H 0.7489 0.5642 0.4066 0.073 Uiso 1 1 calc R . .
C18 C 0.7489(3) 0.6656(2) 0.44478(16) 0.0466(9) Uani 1 1 d . . .
H18 H 0.7014 0.6521 0.4702 0.056 Uiso 1 1 calc R . .
C19 C 0.9171(3) 0.8346(2) 0.40774(18) 0.0531(10) Uani 1 1 d . . .
H19A H 0.9920 0.8295 0.3991 0.080 Uiso 1 1 calc R . .
H19B H 0.9223 0.8567 0.4455 0.080 Uiso 1 1 calc R . .
H19C H 0.8718 0.8661 0.3790 0.080 Uiso 1 1 calc R . .
C20 C 0.4380(3) 0.8821(2) 0.53912(19) 0.0524(10) Uani 1 1 d . . .
H20A H 0.3799 0.8813 0.5623 0.079 Uiso 1 1 calc R . .
H20B H 0.4033 0.8785 0.4987 0.079 Uiso 1 1 calc R . .
H20C H 0.4801 0.9280 0.5459 0.079 Uiso 1 1 calc R . .
C21 C 0.5178(3) 0.8166(2) 0.55570(15) 0.0347(7) Uani 1 1 d . . .
C22 C 0.5035(3) 0.7562(2) 0.51751(16) 0.0390(8) Uani 1 1 d . . .
H22 H 0.4636 0.7659 0.4801 0.047 Uiso 1 1 calc R . .
C23 C 0.5425(3) 0.6818(2) 0.52865(15) 0.0365(7) Uani 1 1 d . . .
C24 C 0.4810(3) 0.6217(2) 0.48983(19) 0.0551(11) Uani 1 1 d . . .
H24A H 0.5280 0.5779 0.4922 0.083 Uiso 1 1 calc R . .
H24B H 0.4644 0.6394 0.4504 0.083 Uiso 1 1 calc R . .
H24C H 0.4111 0.6096 0.5021 0.083 Uiso 1 1 calc R . .
C25 C 0.5775(3) 0.86798(18) 0.65021(15) 0.0323(7) Uani 1 1 d . . .
C26 C 0.4865(3) 0.8553(2) 0.67958(17) 0.0420(8) Uani 1 1 d . . .
C27 C 0.4761(3) 0.9019(3) 0.72543(18) 0.0522(10) Uani 1 1 d . . .
H27 H 0.4158 0.8944 0.7446 0.063 Uiso 1 1 calc R . .
C28 C 0.5518(4) 0.9591(3) 0.74381(19) 0.0585(11) Uani 1 1 d . . .
H28 H 0.5419 0.9898 0.7745 0.070 Uiso 1 1 calc R . .
C29 C 0.6420(4) 0.9701(2) 0.7163(2) 0.0559(11) Uani 1 1 d . . .
H29 H 0.6947 1.0078 0.7288 0.067 Uiso 1 1 calc R . .
C30 C 0.6541(3) 0.9249(2) 0.66985(17) 0.0410(8) Uani 1 1 d . . .
H30 H 0.7151 0.9330 0.6513 0.049 Uiso 1 1 calc R . .
C31 C 0.4035(4) 0.7924(3) 0.6636(2) 0.0608(11) Uani 1 1 d . . .
H31A H 0.3510 0.7917 0.6899 0.091 Uiso 1 1 calc R . .
H31B H 0.4440 0.7457 0.6662 0.091 Uiso 1 1 calc R . .
H31C H 0.3624 0.7994 0.6245 0.091 Uiso 1 1 calc R . .
C32 C 0.6509(3) 0.59064(18) 0.59083(14) 0.0332(7) Uani 1 1 d . . .
C33 C 0.5740(3) 0.5522(2) 0.61816(17) 0.0439(9) Uani 1 1 d . . .
C34 C 0.6059(4) 0.4818(2) 0.64125(18) 0.0546(10) Uani 1 1 d . . .
H34 H 0.5556 0.4555 0.6595 0.066 Uiso 1 1 calc R . .
C35 C 0.7089(4) 0.4500(2) 0.63796(19) 0.0583(11) Uani 1 1 d . . .
H35 H 0.7278 0.4031 0.6541 0.070 Uiso 1 1 calc R . .
C36 C 0.7840(4) 0.4879(2) 0.61067(18) 0.0493(9) Uani 1 1 d . . .
H36 H 0.8538 0.4667 0.6080 0.059 Uiso 1 1 calc R . .
C37 C 0.7545(3) 0.5576(2) 0.58730(15) 0.0376(8) Uani 1 1 d . . .
H37 H 0.8051 0.5831 0.5687 0.045 Uiso 1 1 calc R . .
C38 C 0.4618(4) 0.5838(3) 0.6259(2) 0.0673(13) Uani 1 1 d . . .
H38A H 0.4016 0.5611 0.5984 0.101 Uiso 1 1 calc R . .
H38B H 0.4613 0.6369 0.6196 0.101 Uiso 1 1 calc R . .
H38C H 0.4507 0.5737 0.6647 0.101 Uiso 1 1 calc R . .
C39 C 0.9357(2) 0.68938(17) 0.66519(14) 0.0273(6) Uani 1 1 d . . .
C40 C 1.0306(3) 0.6523(2) 0.70941(15) 0.0374(8) Uani 1 1 d . . .
H40 H 0.9992 0.6376 0.7434 0.045 Uiso 1 1 calc R . .
C41 C 1.1355(3) 0.7015(2) 0.73022(18) 0.0469(9) Uani 1 1 d . . .
H41A H 1.1418 0.7403 0.7020 0.056 Uiso 1 1 calc R . .
H41B H 1.1324 0.7246 0.7673 0.056 Uiso 1 1 calc R . .
C42 C 1.2343(4) 0.6467(3) 0.7359(3) 0.0798(16) Uani 1 1 d . . .
H42A H 1.2876 0.6621 0.7117 0.096 Uiso 1 1 calc R . .
H42B H 1.2744 0.6437 0.7760 0.096 Uiso 1 1 calc R . .
C43 C 1.1830(4) 0.5750(3) 0.7166(3) 0.0809(17) Uani 1 1 d . . .
H43A H 1.2285 0.5501 0.6921 0.097 Uiso 1 1 calc R . .
H43B H 1.1808 0.5433 0.7500 0.097 Uiso 1 1 calc R . .
C44 C 1.0435(3) 0.68401(19) 0.58547(15) 0.0332(7) Uani 1 1 d . . .
H44 H 1.1076 0.6750 0.6176 0.040 Uiso 1 1 calc R . .
C45 C 1.0733(3) 0.7502(2) 0.55075(17) 0.0390(8) Uani 1 1 d . . .
H45A H 1.0928 0.7925 0.5767 0.047 Uiso 1 1 calc R . .
H45B H 1.0070 0.7639 0.5219 0.047 Uiso 1 1 calc R . .
C46 C 1.1729(3) 0.7340(2) 0.51992(18) 0.0469(9) Uani 1 1 d . . .
H46A H 1.1833 0.7763 0.4955 0.056 Uiso 1 1 calc R . .
H46B H 1.2422 0.7280 0.5488 0.056 Uiso 1 1 calc R . .
C47 C 1.1521(3) 0.6640(3) 0.48289(18) 0.0515(10) Uani 1 1 d . . .
H47A H 1.0881 0.6721 0.4512 0.062 Uiso 1 1 calc R . .
H47B H 1.2186 0.6533 0.4663 0.062 Uiso 1 1 calc R . .
C48 C 1.1274(3) 0.5979(2) 0.51902(19) 0.0529(10) Uani 1 1 d . . .
H48A H 1.1939 0.5873 0.5487 0.063 Uiso 1 1 calc R . .
H48B H 1.1118 0.5541 0.4943 0.063 Uiso 1 1 calc R . .
C49 C 1.0248(3) 0.6135(2) 0.54815(17) 0.0416(8) Uani 1 1 d . . .
H49A H 0.9568 0.6194 0.5184 0.050 Uiso 1 1 calc R . .
H49B H 1.0132 0.5712 0.5723 0.050 Uiso 1 1 calc R . .
C50 C 0.8078(3) 0.69336(18) 0.73582(13) 0.0302(7) Uani 1 1 d . . .
H50 H 0.8330 0.6419 0.7453 0.036 Uiso 1 1 calc R . .
C51 C 0.8601(3) 0.7432(2) 0.78667(16) 0.0457(9) Uani 1 1 d . . .
H51A H 0.8369 0.7946 0.7780 0.055 Uiso 1 1 calc R . .
H51B H 0.9424 0.7409 0.7921 0.055 Uiso 1 1 calc R . .
C52 C 0.8224(4) 0.7185(3) 0.84324(17) 0.0623(12) Uani 1 1 d . . .
H52A H 0.8507 0.6685 0.8536 0.075 Uiso 1 1 calc R . .
H52B H 0.8549 0.7521 0.8746 0.075 Uiso 1 1 calc R . .
C53 C 0.6938(4) 0.7191(3) 0.83587(18) 0.0569(11) Uani 1 1 d . . .
H53A H 0.6721 0.7001 0.8710 0.068 Uiso 1 1 calc R . .
H53B H 0.6662 0.7701 0.8300 0.068 Uiso 1 1 calc R . .
C54 C 0.6399(3) 0.6718(3) 0.78491(18) 0.0512(10) Uani 1 1 d . . .
H54A H 0.5577 0.6763 0.7793 0.061 Uiso 1 1 calc R . .
H54B H 0.6597 0.6197 0.7931 0.061 Uiso 1 1 calc R . .
C55 C 0.6796(3) 0.6956(2) 0.72893(16) 0.0435(9) Uani 1 1 d . . .
H55A H 0.6459 0.6626 0.6974 0.052 Uiso 1 1 calc R . .
H55B H 0.6530 0.7460 0.7186 0.052 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N6 2.332(3) . ?
Yb1 N5 2.342(2) . ?
Yb1 N3 2.360(3) . ?
Yb1 N4 2.363(2) . ?
Yb1 N2 2.365(3) . ?
Yb1 N1 2.371(3) . ?
Yb1 C39 2.770(3) . ?
Yb1 C21 3.079(3) . ?
Yb1 C4 3.123(3) . ?
Yb1 C23 3.140(3) . ?
Yb1 C2 3.189(3) . ?
O1 C43 1.404(5) . ?
O1 C40 1.442(4) . ?
N1 C2 1.334(4) . ?
N1 C6 1.437(4) . ?
N2 C4 1.348(5) . ?
N2 C13 1.425(5) . ?
N3 C21 1.342(4) . ?
N3 C25 1.425(4) . ?
N4 C23 1.321(4) . ?
N4 C32 1.437(4) . ?
N5 C39 1.320(4) . ?
N5 C44 1.475(4) . ?
N6 C39 1.330(4) . ?
N6 C50 1.475(4) . ?
C1 C2 1.509(5) . ?
C2 C3 1.413(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.523(5) . ?
C6 C11 1.384(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.399(5) . ?
C7 C12 1.507(5) . ?
C8 C9 1.368(6) . ?
C9 C10 1.375(6) . ?
C10 C11 1.388(5) . ?
C13 C18 1.402(5) . ?
C13 C14 1.410(5) . ?
C14 C15 1.389(6) . ?
C14 C19 1.513(6) . ?
C15 C16 1.377(7) . ?
C16 C17 1.376(6) . ?
C17 C18 1.389(6) . ?
C20 C21 1.513(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.417(5) . ?
C23 C24 1.504(5) . ?
C25 C30 1.387(5) . ?
C25 C26 1.414(5) . ?
C26 C27 1.383(5) . ?
C26 C31 1.500(6) . ?
C27 C28 1.377(6) . ?
C28 C29 1.374(6) . ?
C29 C30 1.384(5) . ?
C32 C37 1.390(5) . ?
C32 C33 1.398(5) . ?
C33 C34 1.392(6) . ?
C33 C38 1.500(6) . ?
C34 C35 1.373(6) . ?
C35 C36 1.376(6) . ?
C36 C37 1.379(5) . ?
C39 C40 1.533(4) . ?
C40 C41 1.533(5) . ?
C41 C42 1.520(6) . ?
C42 C43 1.456(7) . ?
C44 C45 1.516(5) . ?
C44 C49 1.525(5) . ?
C45 C46 1.535(5) . ?
C46 C47 1.516(6) . ?
C47 C48 1.515(6) . ?
C48 C49 1.540(5) . ?
C50 C55 1.513(4) . ?
C50 C51 1.522(5) . ?
C51 C52 1.543(5) . ?
C52 C53 1.516(6) . ?
C53 C54 1.503(6) . ?
C54 C55 1.537(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Yb1 N5 56.99(9) . . ?
N6 Yb1 N3 101.43(9) . . ?
N5 Yb1 N3 158.25(9) . . ?
N6 Yb1 N4 90.78(9) . . ?
N5 Yb1 N4 104.60(9) . . ?
N3 Yb1 N4 76.14(9) . . ?
N6 Yb1 N2 154.28(9) . . ?
N5 Yb1 N2 97.31(9) . . ?
N3 Yb1 N2 104.28(9) . . ?
N4 Yb1 N2 95.60(9) . . ?
N6 Yb1 N1 102.20(9) . . ?
N5 Yb1 N1 90.30(9) . . ?
N3 Yb1 N1 92.12(9) . . ?
N4 Yb1 N1 164.10(9) . . ?
N2 Yb1 N1 76.69(10) . . ?
N6 Yb1 C39 28.62(9) . . ?
N5 Yb1 C39 28.37(9) . . ?
N3 Yb1 C39 129.98(9) . . ?
N4 Yb1 C39 99.00(9) . . ?
N2 Yb1 C39 125.68(9) . . ?
N1 Yb1 C39 96.77(9) . . ?
N6 Yb1 C21 121.59(9) . . ?
N5 Yb1 C21 170.06(9) . . ?
N3 Yb1 C21 24.26(9) . . ?
N4 Yb1 C21 65.48(9) . . ?
N2 Yb1 C21 83.50(9) . . ?
N1 Yb1 C21 99.51(9) . . ?
C39 Yb1 C21 149.35(9) . . ?
N6 Yb1 C4 166.74(9) . . ?
N5 Yb1 C4 116.60(9) . . ?
N3 Yb1 C4 83.84(9) . . ?
N4 Yb1 C4 102.34(9) . . ?
N2 Yb1 C4 23.66(10) . . ?
N1 Yb1 C4 65.21(9) . . ?
C39 Yb1 C4 143.73(9) . . ?
C21 Yb1 C4 66.91(9) . . ?
N6 Yb1 C23 111.86(9) . . ?
N5 Yb1 C23 122.44(9) . . ?
N3 Yb1 C23 65.14(9) . . ?
N4 Yb1 C23 22.62(10) . . ?
N2 Yb1 C23 79.77(9) . . ?
N1 Yb1 C23 141.78(9) . . ?
C39 Yb1 C23 121.44(9) . . ?
C21 Yb1 C23 47.85(9) . . ?
C4 Yb1 C23 81.40(9) . . ?
N6 Yb1 C2 121.52(9) . . ?
N5 Yb1 C2 109.48(9) . . ?
N3 Yb1 C2 78.25(9) . . ?
N4 Yb1 C2 142.13(9) . . ?
N2 Yb1 C2 64.46(10) . . ?
N1 Yb1 C2 22.08(8) . . ?
C39 Yb1 C2 118.84(8) . . ?
C21 Yb1 C2 79.87(9) . . ?
C4 Yb1 C2 47.20(9) . . ?
C23 Yb1 C2 119.70(9) . . ?
C43 O1 C40 105.7(3) . . ?
C2 N1 C6 120.2(3) . . ?
C2 N1 Yb1 116.0(2) . . ?
C6 N1 Yb1 122.51(19) . . ?
C4 N2 C13 118.1(3) . . ?
C4 N2 Yb1 111.6(2) . . ?
C13 N2 Yb1 128.2(2) . . ?
C21 N3 C25 118.3(3) . . ?
C21 N3 Yb1 109.5(2) . . ?
C25 N3 Yb1 130.1(2) . . ?
C23 N4 C32 120.4(3) . . ?
C23 N4 Yb1 113.9(2) . . ?
C32 N4 Yb1 124.53(19) . . ?
C39 N5 C44 123.7(3) . . ?
C39 N5 Yb1 94.16(18) . . ?
C44 N5 Yb1 141.9(2) . . ?
C39 N6 C50 122.5(3) . . ?
C39 N6 Yb1 94.28(19) . . ?
C50 N6 Yb1 142.13(19) . . ?
N1 C2 C3 121.9(3) . . ?
N1 C2 C1 121.2(3) . . ?
C3 C2 C1 116.9(3) . . ?
N1 C2 Yb1 41.94(15) . . ?
C3 C2 Yb1 83.2(2) . . ?
C1 C2 Yb1 152.4(2) . . ?
C4 C3 C2 128.9(3) . . ?
N2 C4 C3 123.7(3) . . ?
N2 C4 C5 119.8(3) . . ?
C3 C4 C5 116.5(3) . . ?
N2 C4 Yb1 44.76(16) . . ?
C3 C4 Yb1 86.2(2) . . ?
C5 C4 Yb1 145.6(3) . . ?
C11 C6 C7 119.6(3) . . ?
C11 C6 N1 117.7(3) . . ?
C7 C6 N1 122.5(3) . . ?
C6 C7 C8 118.3(4) . . ?
C6 C7 C12 123.0(3) . . ?
C8 C7 C12 118.7(3) . . ?
C9 C8 C7 121.5(4) . . ?
C8 C9 C10 120.2(4) . . ?
C9 C10 C11 119.3(4) . . ?
C10 C11 C6 121.1(3) . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 N2 119.5(3) . . ?
C14 C13 N2 122.0(3) . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C19 119.2(4) . . ?
C13 C14 C19 121.9(3) . . ?
C16 C15 C14 122.4(4) . . ?
C15 C16 C17 119.1(4) . . ?
C16 C17 C18 120.0(4) . . ?
C17 C18 C13 121.4(4) . . ?
N3 C21 C22 123.9(3) . . ?
N3 C21 C20 119.8(3) . . ?
C22 C21 C20 116.2(3) . . ?
N3 C21 Yb1 46.26(15) . . ?
C22 C21 Yb1 85.1(2) . . ?
C20 C21 Yb1 146.6(3) . . ?
C21 C22 C23 127.9(3) . . ?
N4 C23 C22 121.7(3) . . ?
N4 C23 C24 121.4(3) . . ?
C22 C23 C24 116.9(3) . . ?
N4 C23 Yb1 43.49(16) . . ?
C22 C23 Yb1 82.4(2) . . ?
C24 C23 Yb1 151.6(2) . . ?
C30 C25 C26 118.5(3) . . ?
C30 C25 N3 120.3(3) . . ?
C26 C25 N3 121.0(3) . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 C31 119.4(4) . . ?
C25 C26 C31 122.3(3) . . ?
C28 C27 C26 122.5(4) . . ?
C27 C28 C29 119.3(4) . . ?
C28 C29 C30 119.6(4) . . ?
C29 C30 C25 121.8(4) . . ?
C37 C32 C33 119.4(3) . . ?
C37 C32 N4 117.8(3) . . ?
C33 C32 N4 122.7(3) . . ?
C34 C33 C32 117.8(4) . . ?
C34 C33 C38 118.5(4) . . ?
C32 C33 C38 123.6(4) . . ?
C35 C34 C33 122.3(4) . . ?
C36 C35 C34 119.7(4) . . ?
C35 C36 C37 119.2(4) . . ?
C36 C37 C32 121.6(4) . . ?
N5 C39 N6 114.6(3) . . ?
N5 C39 C40 123.7(3) . . ?
N6 C39 C40 121.7(3) . . ?
N5 C39 Yb1 57.47(15) . . ?
N6 C39 Yb1 57.11(16) . . ?
C40 C39 Yb1 176.9(2) . . ?
O1 C40 C41 105.9(3) . . ?
O1 C40 C39 110.7(3) . . ?
C41 C40 C39 115.0(3) . . ?
C42 C41 C40 103.6(3) . . ?
C43 C42 C41 105.3(3) . . ?
O1 C43 C42 109.8(4) . . ?
N5 C44 C45 109.5(3) . . ?
N5 C44 C49 111.8(3) . . ?
C45 C44 C49 111.2(3) . . ?
C44 C45 C46 112.9(3) . . ?
C47 C46 C45 111.5(3) . . ?
C48 C47 C46 110.7(3) . . ?
C47 C48 C49 111.3(3) . . ?
C44 C49 C48 111.2(3) . . ?
N6 C50 C55 109.4(3) . . ?
N6 C50 C51 114.1(3) . . ?
C55 C50 C51 108.9(3) . . ?
C50 C51 C52 111.2(3) . . ?
C53 C52 C51 111.0(4) . . ?
C54 C53 C52 111.0(4) . . ?
C53 C54 C55 111.5(3) . . ?
C50 C55 C54 112.0(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_g140110a
_database_code_depnum_ccdc_archive 'CCDC 1409282'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H73 Eu N5 O2'
_chemical_formula_weight         928.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Eu Eu -0.1580 3.6680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.3940(4)
_cell_length_b                   12.9577(5)
_cell_length_c                   17.4485(4)
_cell_angle_alpha                95.366(3)
_cell_angle_beta                 108.726(3)
_cell_angle_gamma                91.235(3)
_cell_volume                     2425.40(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    26759
_cell_measurement_theta_min      2.896
_cell_measurement_theta_max      30.259

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_T_max  0.6380
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21048
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8583
_reflns_number_gt                8151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0238P)²+1.0818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8583
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.407290(9) 0.224104(8) 0.232554(5) 0.02369(4) Uani 1 1 d . . .
O1 O 0.34212(19) 0.02871(13) 0.21303(11) 0.0505(5) Uani 1 1 d . . .
O2 O 0.19005(16) 0.20721(16) 0.26004(11) 0.0514(5) Uani 1 1 d . . .
N1 N 0.32654(16) 0.30648(14) 0.09743(10) 0.0256(4) Uani 1 1 d . . .
N2 N 0.54187(16) 0.16565(15) 0.14411(10) 0.0293(4) Uani 1 1 d . . .
N3 N 0.58518(17) 0.35407(14) 0.32087(10) 0.0285(4) Uani 1 1 d . . .
N4 N 0.51693(17) 0.23797(15) 0.39048(10) 0.0310(4) Uani 1 1 d . . .
N5 N 0.70419(19) 0.33934(16) 0.45817(11) 0.0391(5) Uani 1 1 d . . .
H5 H 0.7374 0.4021 0.4653 0.047 Uiso 1 1 calc R . .
C1 C 0.3422(2) 0.4173(2) -0.00632(16) 0.0473(7) Uani 1 1 d . . .
H1A H 0.2675 0.3895 -0.0492 0.071 Uiso 1 1 calc R . .
H1B H 0.4047 0.4364 -0.0301 0.071 Uiso 1 1 calc R . .
H1C H 0.3233 0.4782 0.0234 0.071 Uiso 1 1 calc R . .
C2 C 0.3909(2) 0.33572(17) 0.05140(12) 0.0282(5) Uani 1 1 d . . .
C3 C 0.5051(2) 0.29715(18) 0.05120(12) 0.0303(5) Uani 1 1 d . . .
H3 H 0.5439 0.3318 0.0201 0.036 Uiso 1 1 calc R . .
C4 C 0.57099(19) 0.21590(18) 0.08949(12) 0.0289(5) Uani 1 1 d . . .
C5 C 0.6861(2) 0.1908(2) 0.06672(15) 0.0439(6) Uani 1 1 d . . .
H5A H 0.7530 0.1777 0.1151 0.066 Uiso 1 1 calc R . .
H5B H 0.7108 0.2491 0.0431 0.066 Uiso 1 1 calc R . .
H5C H 0.6680 0.1297 0.0274 0.066 Uiso 1 1 calc R . .
C6 C 0.20350(19) 0.33981(17) 0.08317(12) 0.0267(4) Uani 1 1 d . . .
C7 C 0.1045(2) 0.29023(18) 0.01746(13) 0.0316(5) Uani 1 1 d . . .
C8 C -0.0153(2) 0.3189(2) 0.00934(15) 0.0430(6) Uani 1 1 d . . .
H8 H -0.0820 0.2859 -0.0337 0.052 Uiso 1 1 calc R . .
C9 C -0.0389(2) 0.3940(2) 0.06254(17) 0.0490(7) Uani 1 1 d . . .
H9 H -0.1208 0.4117 0.0560 0.059 Uiso 1 1 calc R . .
C10 C 0.0574(2) 0.4430(2) 0.12512(16) 0.0461(6) Uani 1 1 d . . .
H10 H 0.0407 0.4952 0.1608 0.055 Uiso 1 1 calc R . .
C11 C 0.1798(2) 0.41728(18) 0.13718(14) 0.0333(5) Uani 1 1 d . . .
C12 C 0.1274(2) 0.2068(2) -0.04237(13) 0.0372(5) Uani 1 1 d . . .
H12 H 0.2156 0.2150 -0.0390 0.045 Uiso 1 1 calc R . .
C13 C 0.0487(3) 0.2155(3) -0.12982(15) 0.0662(9) Uani 1 1 d . . .
H13A H -0.0381 0.2019 -0.1360 0.099 Uiso 1 1 calc R . .
H13B H 0.0733 0.1653 -0.1658 0.099 Uiso 1 1 calc R . .
H13C H 0.0606 0.2850 -0.1435 0.099 Uiso 1 1 calc R . .
C14 C 0.1063(5) 0.0995(3) -0.0201(2) 0.1018(16) Uani 1 1 d . . .
H14A H 0.1605 0.0926 0.0346 0.153 Uiso 1 1 calc R . .
H14B H 0.1244 0.0478 -0.0581 0.153 Uiso 1 1 calc R . .
H14C H 0.0205 0.0894 -0.0226 0.153 Uiso 1 1 calc R . .
C15 C 0.2841(2) 0.47819(19) 0.20469(15) 0.0416(6) Uani 1 1 d . . .
H15 H 0.3621 0.4446 0.2068 0.050 Uiso 1 1 calc R . .
C16 C 0.2977(3) 0.5882(2) 0.1852(2) 0.0810(11) Uani 1 1 d . . .
H16A H 0.3222 0.5872 0.1368 0.122 Uiso 1 1 calc R . .
H16B H 0.3606 0.6272 0.2306 0.122 Uiso 1 1 calc R . .
H16C H 0.2191 0.6206 0.1757 0.122 Uiso 1 1 calc R . .
C17 C 0.2696(4) 0.4778(3) 0.2887(2) 0.0856(12) Uani 1 1 d . . .
H17A H 0.1923 0.5081 0.2883 0.128 Uiso 1 1 calc R . .
H17B H 0.3385 0.5181 0.3289 0.128 Uiso 1 1 calc R . .
H17C H 0.2688 0.4070 0.3023 0.128 Uiso 1 1 calc R . .
C18 C 0.6061(2) 0.07729(18) 0.17307(12) 0.0287(5) Uani 1 1 d . . .
C19 C 0.6660(2) 0.07612(19) 0.25640(13) 0.0332(5) Uani 1 1 d . . .
H19 H 0.6690 0.1360 0.2920 0.040 Uiso 1 1 calc R . .
C20 C 0.7211(2) -0.0116(2) 0.28732(14) 0.0404(6) Uani 1 1 d . . .
H20 H 0.7608 -0.0107 0.3437 0.048 Uiso 1 1 calc R . .
C21 C 0.7187(2) -0.1004(2) 0.23689(16) 0.0444(6) Uani 1 1 d . . .
H21 H 0.7572 -0.1596 0.2584 0.053 Uiso 1 1 calc R . .
C22 C 0.6589(3) -0.1014(2) 0.15431(15) 0.0459(6) Uani 1 1 d . . .
H22 H 0.6555 -0.1620 0.1193 0.055 Uiso 1 1 calc R . .
C23 C 0.6042(2) -0.0138(2) 0.12291(14) 0.0408(6) Uani 1 1 d . . .
H23 H 0.5646 -0.0155 0.0665 0.049 Uiso 1 1 calc R . .
C24 C 0.6018(2) 0.31274(17) 0.38941(12) 0.0287(5) Uani 1 1 d . . .
C25 C 0.6812(2) 0.42412(17) 0.31238(12) 0.0286(5) Uani 1 1 d . . .
H25 H 0.7201 0.4663 0.3653 0.034 Uiso 1 1 calc R . .
C26 C 0.6228(2) 0.49735(18) 0.24927(13) 0.0328(5) Uani 1 1 d . . .
H26A H 0.5607 0.5363 0.2659 0.039 Uiso 1 1 calc R . .
H26B H 0.5803 0.4567 0.1970 0.039 Uiso 1 1 calc R . .
C27 C 0.7194(2) 0.5734(2) 0.23882(16) 0.0420(6) Uani 1 1 d . . .
H27A H 0.6790 0.6176 0.1964 0.050 Uiso 1 1 calc R . .
H27B H 0.7574 0.6182 0.2898 0.050 Uiso 1 1 calc R . .
C28 C 0.8189(3) 0.5150(2) 0.21564(17) 0.0492(7) Uani 1 1 d . . .
H28A H 0.7818 0.4755 0.1622 0.059 Uiso 1 1 calc R . .
H28B H 0.8822 0.5648 0.2116 0.059 Uiso 1 1 calc R . .
C29 C 0.8793(2) 0.4419(2) 0.27731(18) 0.0490(7) Uani 1 1 d . . .
H29A H 0.9244 0.4821 0.3294 0.059 Uiso 1 1 calc R . .
H29B H 0.9394 0.4024 0.2589 0.059 Uiso 1 1 calc R . .
C30 C 0.7829(2) 0.36643(19) 0.28959(15) 0.0368(5) Uani 1 1 d . . .
H30A H 0.7452 0.3202 0.2393 0.044 Uiso 1 1 calc R . .
H30B H 0.8242 0.3235 0.3328 0.044 Uiso 1 1 calc R . .
C31 C 0.4780(2) 0.23745(19) 0.45834(12) 0.0314(5) Uani 1 1 d . . .
C32 C 0.4438(2) 0.1443(2) 0.48145(13) 0.0391(6) Uani 1 1 d . . .
H32 H 0.4551 0.0812 0.4541 0.047 Uiso 1 1 calc R . .
C33 C 0.3935(3) 0.1425(3) 0.54380(16) 0.0586(8) Uani 1 1 d . . .
H33 H 0.3701 0.0785 0.5574 0.070 Uiso 1 1 calc R . .
C34 C 0.3773(3) 0.2326(3) 0.58585(18) 0.0701(10) Uani 1 1 d . . .
H34 H 0.3433 0.2311 0.6282 0.084 Uiso 1 1 calc R . .
C35 C 0.4119(3) 0.3256(3) 0.56485(17) 0.0653(9) Uani 1 1 d . . .
H35 H 0.4017 0.3879 0.5937 0.078 Uiso 1 1 calc R . .
C36 C 0.4612(3) 0.3293(2) 0.50229(15) 0.0468(6) Uani 1 1 d . . .
H36 H 0.4837 0.3938 0.4891 0.056 Uiso 1 1 calc R . .
C37 C 0.7603(2) 0.2697(2) 0.51942(13) 0.0398(6) Uani 1 1 d . . .
H37 H 0.7018 0.2572 0.5495 0.048 Uiso 1 1 calc R . .
C38 C 0.8785(3) 0.3248(2) 0.57931(15) 0.0540(7) Uani 1 1 d . . .
H38A H 0.9356 0.3418 0.5501 0.065 Uiso 1 1 calc R . .
H38B H 0.8580 0.3898 0.6044 0.065 Uiso 1 1 calc R . .
C39 C 0.9412(3) 0.2559(3) 0.64534(17) 0.0738(10) Uani 1 1 d . . .
H39A H 1.0190 0.2912 0.6814 0.089 Uiso 1 1 calc R . .
H39B H 0.8872 0.2452 0.6781 0.089 Uiso 1 1 calc R . .
C40 C 0.9684(3) 0.1519(3) 0.6101(2) 0.0798(11) Uani 1 1 d . . .
H40A H 1.0041 0.1086 0.6541 0.096 Uiso 1 1 calc R . .
H40B H 1.0293 0.1617 0.5821 0.096 Uiso 1 1 calc R . .
C41 C 0.8494(3) 0.0972(3) 0.5498(2) 0.0781(11) Uani 1 1 d . . .
H41A H 0.8693 0.0320 0.5248 0.094 Uiso 1 1 calc R . .
H41B H 0.7919 0.0807 0.5789 0.094 Uiso 1 1 calc R . .
C42 C 0.7877(3) 0.1664(2) 0.48395(16) 0.0570(8) Uani 1 1 d . . .
H42A H 0.8424 0.1775 0.4518 0.068 Uiso 1 1 calc R . .
H42B H 0.7102 0.1314 0.4474 0.068 Uiso 1 1 calc R . .
C43 C 0.3638(4) -0.0243(3) 0.28417(19) 0.0705(10) Uani 1 1 d . . .
H43A H 0.3134 0.0034 0.3167 0.085 Uiso 1 1 calc R . .
H43B H 0.4514 -0.0151 0.3177 0.085 Uiso 1 1 calc R . .
C44 C 0.3290(4) -0.1361(3) 0.25641(19) 0.0713(10) Uani 1 1 d . . .
H44A H 0.2426 -0.1530 0.2518 0.086 Uiso 1 1 calc R . .
H44B H 0.3833 -0.1805 0.2936 0.086 Uiso 1 1 calc R . .
C45 C 0.3471(3) -0.1480(2) 0.17462(18) 0.0609(8) Uani 1 1 d . . .
H45A H 0.4337 -0.1603 0.1797 0.073 Uiso 1 1 calc R . .
H45B H 0.2935 -0.2052 0.1390 0.073 Uiso 1 1 calc R . .
C46 C 0.3111(3) -0.0462(2) 0.14323(16) 0.0493(7) Uani 1 1 d . . .
H46A H 0.3567 -0.0292 0.1066 0.059 Uiso 1 1 calc R . .
H46B H 0.2220 -0.0482 0.1134 0.059 Uiso 1 1 calc R . .
C47 C 0.0787(3) 0.1630(3) 0.19879(18) 0.0635(9) Uani 1 1 d . . .
H47A H 0.0988 0.1113 0.1609 0.076 Uiso 1 1 calc R . .
H47B H 0.0330 0.2172 0.1679 0.076 Uiso 1 1 calc R . .
C48 C 0.0038(4) 0.1140(5) 0.2415(2) 0.119(2) Uani 1 1 d . . .
H48A H -0.0822 0.1345 0.2216 0.143 Uiso 1 1 calc R . .
H48B H 0.0039 0.0382 0.2323 0.143 Uiso 1 1 calc R . .
C49 C 0.0589(4) 0.1487(3) 0.3272(2) 0.0864(12) Uani 1 1 d . . .
H49A H 0.0908 0.0899 0.3579 0.104 Uiso 1 1 calc R . .
H49B H -0.0026 0.1812 0.3487 0.104 Uiso 1 1 calc R . .
C50 C 0.1606(3) 0.2242(4) 0.33405(19) 0.0792(11) Uani 1 1 d . . .
H50A H 0.1348 0.2952 0.3411 0.095 Uiso 1 1 calc R . .
H50B H 0.2332 0.2139 0.3809 0.095 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N2 2.5802(17) . ?
Eu1 N1 2.5816(16) . ?
Eu1 O1 2.5832(17) . ?
Eu1 N3 2.5847(17) . ?
Eu1 N4 2.6217(16) . ?
Eu1 O2 2.6764(17) . ?
Eu1 C24 3.022(2) . ?
O1 C46 1.428(3) . ?
O1 C43 1.429(3) . ?
O2 C50 1.434(3) . ?
O2 C47 1.437(3) . ?
N1 C2 1.323(3) . ?
N1 C6 1.427(3) . ?
N2 C4 1.324(3) . ?
N2 C18 1.417(3) . ?
N3 C24 1.316(3) . ?
N3 C25 1.459(3) . ?
N4 C24 1.360(3) . ?
N4 C31 1.392(3) . ?
N5 C24 1.388(3) . ?
N5 C37 1.460(3) . ?
N5 H5 0.8700 . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.404(3) . ?
C3 C4 1.401(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.521(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C11 1.402(3) . ?
C6 C7 1.414(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.518(3) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9400 . ?
C9 C10 1.367(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9400 . ?
C11 C15 1.519(3) . ?
C12 C14 1.512(4) . ?
C12 C13 1.518(3) . ?
C12 H12 0.9900 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.512(4) . ?
C15 C17 1.528(4) . ?
C15 H15 0.9900 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.396(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C25 C26 1.519(3) . ?
C25 C30 1.529(3) . ?
C25 H25 0.9900 . ?
C26 C27 1.527(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.515(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.507(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.534(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.394(3) . ?
C31 C36 1.405(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.368(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.377(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C42 1.503(4) . ?
C37 C38 1.527(3) . ?
C37 H37 0.9900 . ?
C38 C39 1.525(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.509(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.533(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.523(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.488(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.500(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.490(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.470(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.446(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.469(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 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
N2 Eu1 N1 71.98(5) . . ?
N2 Eu1 O1 83.22(6) . . ?
N1 Eu1 O1 111.42(6) . . ?
N2 Eu1 N3 89.75(6) . . ?
N1 Eu1 N3 103.05(5) . . ?
O1 Eu1 N3 140.45(6) . . ?
N2 Eu1 N4 116.09(6) . . ?
N1 Eu1 N4 151.63(6) . . ?
O1 Eu1 N4 96.77(6) . . ?
N3 Eu1 N4 52.16(5) . . ?
N2 Eu1 O2 148.10(6) . . ?
N1 Eu1 O2 97.17(6) . . ?
O1 Eu1 O2 72.83(6) . . ?
N3 Eu1 O2 122.13(6) . . ?
N4 Eu1 O2 87.95(6) . . ?
N2 Eu1 C24 101.74(6) . . ?
N1 Eu1 C24 128.24(6) . . ?
O1 Eu1 C24 118.86(6) . . ?
N3 Eu1 C24 25.66(6) . . ?
N4 Eu1 C24 26.70(6) . . ?
O2 Eu1 C24 108.13(6) . . ?
C46 O1 C43 108.9(2) . . ?
C46 O1 Eu1 131.67(15) . . ?
C43 O1 Eu1 117.93(16) . . ?
C50 O2 C47 106.3(2) . . ?
C50 O2 Eu1 130.75(17) . . ?
C47 O2 Eu1 122.53(16) . . ?
C2 N1 C6 119.23(17) . . ?
C2 N1 Eu1 127.85(14) . . ?
C6 N1 Eu1 111.73(12) . . ?
C4 N2 C18 120.40(18) . . ?
C4 N2 Eu1 128.59(14) . . ?
C18 N2 Eu1 109.88(12) . . ?
C24 N3 C25 120.23(17) . . ?
C24 N3 Eu1 96.06(13) . . ?
C25 N3 Eu1 139.93(12) . . ?
C24 N4 C31 119.29(18) . . ?
C24 N4 Eu1 93.27(12) . . ?
C31 N4 Eu1 135.63(14) . . ?
C24 N5 C37 124.8(2) . . ?
C24 N5 H5 117.6 . . ?
C37 N5 H5 117.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.9(2) . . ?
N1 C2 C1 119.8(2) . . ?
C3 C2 C1 115.25(19) . . ?
C4 C3 C2 131.0(2) . . ?
C4 C3 H3 114.5 . . ?
C2 C3 H3 114.5 . . ?
N2 C4 C3 124.56(19) . . ?
N2 C4 C5 120.6(2) . . ?
C3 C4 C5 114.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.1(2) . . ?
C11 C6 N1 119.91(19) . . ?
C7 C6 N1 119.87(19) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C12 120.4(2) . . ?
C6 C7 C12 121.3(2) . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C15 119.4(2) . . ?
C6 C11 C15 121.8(2) . . ?
C14 C12 C7 111.1(2) . . ?
C14 C12 C13 109.6(3) . . ?
C7 C12 C13 113.0(2) . . ?
C14 C12 H12 107.7 . . ?
C7 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 110.6(2) . . ?
C16 C15 C17 110.6(3) . . ?
C11 C15 C17 113.5(2) . . ?
C16 C15 H15 107.3 . . ?
C11 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.2(2) . . ?
C19 C18 N2 119.47(19) . . ?
C23 C18 N2 123.14(19) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 121.5(2) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
N3 C24 N4 117.63(18) . . ?
N3 C24 N5 122.6(2) . . ?
N4 C24 N5 119.68(19) . . ?
N3 C24 Eu1 58.28(10) . . ?
N4 C24 Eu1 60.02(10) . . ?
N5 C24 Eu1 169.59(16) . . ?
N3 C25 C26 109.75(18) . . ?
N3 C25 C30 112.70(18) . . ?
C26 C25 C30 109.99(17) . . ?
N3 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C30 C25 H25 108.1 . . ?
C25 C26 C27 111.84(19) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 110.3(2) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 111.4(2) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 111.4(2) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C25 C30 C29 111.6(2) . . ?
C25 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N4 C31 C32 120.5(2) . . ?
N4 C31 C36 122.4(2) . . ?
C32 C31 C36 116.9(2) . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
N5 C37 C42 113.41(19) . . ?
N5 C37 C38 108.0(2) . . ?
C42 C37 C38 110.7(2) . . ?
N5 C37 H37 108.2 . . ?
C42 C37 H37 108.2 . . ?
C38 C37 H37 108.2 . . ?
C39 C38 C37 110.5(2) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 112.0(3) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C41 110.5(3) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 110.4(3) . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C37 C42 C41 111.8(2) . . ?
C37 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C37 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
O1 C43 C44 107.3(2) . . ?
O1 C43 H43A 110.3 . . ?
C44 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
C43 C44 C45 102.6(3) . . ?
C43 C44 H44A 111.2 . . ?
C45 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C45 C44 H44B 111.2 . . ?
H44A C44 H44B 109.2 . . ?
C46 C45 C44 103.0(3) . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
O1 C46 C45 106.1(2) . . ?
O1 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
O1 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
O2 C47 C48 106.8(3) . . ?
O2 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O2 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C49 C48 C47 107.2(3) . . ?
C49 C48 H48A 110.3 . . ?
C47 C48 H48A 110.3 . . ?
C49 C48 H48B 110.3 . . ?
C47 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
C48 C49 C50 106.4(3) . . ?
C48 C49 H49A 110.5 . . ?
C50 C49 H49A 110.5 . . ?
C48 C49 H49B 110.5 . . ?
C50 C49 H49B 110.5 . . ?
H49A C49 H49B 108.6 . . ?
O2 C50 C49 106.7(3) . . ?
O2 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
O2 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?

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
N2 Eu1 O1 C46 -42.7(2) . . . . ?
N1 Eu1 O1 C46 24.9(2) . . . . ?
N3 Eu1 O1 C46 -124.0(2) . . . . ?
N4 Eu1 O1 C46 -158.3(2) . . . . ?
O2 Eu1 O1 C46 116.0(2) . . . . ?
C24 Eu1 O1 C46 -142.4(2) . . . . ?
N2 Eu1 O1 C43 121.6(2) . . . . ?
N1 Eu1 O1 C43 -170.8(2) . . . . ?
N3 Eu1 O1 C43 40.3(2) . . . . ?
N4 Eu1 O1 C43 6.0(2) . . . . ?
O2 Eu1 O1 C43 -79.8(2) . . . . ?
C24 Eu1 O1 C43 21.9(2) . . . . ?
N2 Eu1 O2 C50 152.6(3) . . . . ?
N1 Eu1 O2 C50 -140.3(3) . . . . ?
O1 Eu1 O2 C50 109.5(3) . . . . ?
N3 Eu1 O2 C50 -29.9(3) . . . . ?
N4 Eu1 O2 C50 11.7(3) . . . . ?
C24 Eu1 O2 C50 -6.0(3) . . . . ?
N2 Eu1 O2 C47 -18.5(3) . . . . ?
N1 Eu1 O2 C47 48.7(2) . . . . ?
O1 Eu1 O2 C47 -61.6(2) . . . . ?
N3 Eu1 O2 C47 159.1(2) . . . . ?
N4 Eu1 O2 C47 -159.3(2) . . . . ?
C24 Eu1 O2 C47 -177.1(2) . . . . ?
N2 Eu1 N1 C2 -31.50(17) . . . . ?
O1 Eu1 N1 C2 -106.37(18) . . . . ?
N3 Eu1 N1 C2 53.90(18) . . . . ?
N4 Eu1 N1 C2 80.3(2) . . . . ?
O2 Eu1 N1 C2 179.31(18) . . . . ?
C24 Eu1 N1 C2 59.42(19) . . . . ?
N2 Eu1 N1 C6 161.21(15) . . . . ?
O1 Eu1 N1 C6 86.34(14) . . . . ?
N3 Eu1 N1 C6 -113.39(14) . . . . ?
N4 Eu1 N1 C6 -87.02(17) . . . . ?
O2 Eu1 N1 C6 12.02(14) . . . . ?
C24 Eu1 N1 C6 -107.87(14) . . . . ?
N1 Eu1 N2 C4 30.40(17) . . . . ?
O1 Eu1 N2 C4 145.58(18) . . . . ?
N3 Eu1 N2 C4 -73.43(18) . . . . ?
N4 Eu1 N2 C4 -120.18(17) . . . . ?
O2 Eu1 N2 C4 104.5(2) . . . . ?
C24 Eu1 N2 C4 -96.27(17) . . . . ?
N1 Eu1 N2 C18 -161.95(15) . . . . ?
O1 Eu1 N2 C18 -46.77(14) . . . . ?
N3 Eu1 N2 C18 94.23(14) . . . . ?
N4 Eu1 N2 C18 47.48(15) . . . . ?
O2 Eu1 N2 C18 -87.87(17) . . . . ?
C24 Eu1 N2 C18 71.38(14) . . . . ?
N2 Eu1 N3 C24 -118.62(13) . . . . ?
N1 Eu1 N3 C24 169.96(13) . . . . ?
O1 Eu1 N3 C24 -39.62(17) . . . . ?
N4 Eu1 N3 C24 5.46(12) . . . . ?
O2 Eu1 N3 C24 62.69(15) . . . . ?
N2 Eu1 N3 C25 37.3(2) . . . . ?
N1 Eu1 N3 C25 -34.2(2) . . . . ?
O1 Eu1 N3 C25 116.3(2) . . . . ?
N4 Eu1 N3 C25 161.3(2) . . . . ?
O2 Eu1 N3 C25 -141.4(2) . . . . ?
C24 Eu1 N3 C25 155.9(3) . . . . ?
N2 Eu1 N4 C24 62.00(14) . . . . ?
N1 Eu1 N4 C24 -38.5(2) . . . . ?
O1 Eu1 N4 C24 147.74(13) . . . . ?
N3 Eu1 N4 C24 -5.26(12) . . . . ?
O2 Eu1 N4 C24 -139.81(14) . . . . ?
N2 Eu1 N4 C31 -158.6(2) . . . . ?
N1 Eu1 N4 C31 100.9(2) . . . . ?
O1 Eu1 N4 C31 -72.9(2) . . . . ?
N3 Eu1 N4 C31 134.1(2) . . . . ?
O2 Eu1 N4 C31 -0.4(2) . . . . ?
C24 Eu1 N4 C31 139.4(3) . . . . ?
C6 N1 C2 C3 -170.6(2) . . . . ?
Eu1 N1 C2 C3 22.9(3) . . . . ?
C6 N1 C2 C1 9.7(3) . . . . ?
Eu1 N1 C2 C1 -156.72(17) . . . . ?
N1 C2 C3 C4 7.4(4) . . . . ?
C1 C2 C3 C4 -172.9(2) . . . . ?
C18 N2 C4 C3 173.2(2) . . . . ?
Eu1 N2 C4 C3 -20.2(3) . . . . ?
C18 N2 C4 C5 -9.7(3) . . . . ?
Eu1 N2 C4 C5 156.83(16) . . . . ?
C2 C3 C4 N2 -9.0(4) . . . . ?
C2 C3 C4 C5 173.8(2) . . . . ?
C2 N1 C6 C11 -106.0(2) . . . . ?
Eu1 N1 C6 C11 62.6(2) . . . . ?
C2 N1 C6 C7 77.9(3) . . . . ?
Eu1 N1 C6 C7 -113.56(17) . . . . ?
C11 C6 C7 C8 -1.3(3) . . . . ?
N1 C6 C7 C8 174.8(2) . . . . ?
C11 C6 C7 C12 179.5(2) . . . . ?
N1 C6 C7 C12 -4.4(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C12 C7 C8 C9 179.9(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C6 0.4(4) . . . . ?
C9 C10 C11 C15 176.6(2) . . . . ?
C7 C6 C11 C10 0.7(3) . . . . ?
N1 C6 C11 C10 -175.4(2) . . . . ?
C7 C6 C11 C15 -175.3(2) . . . . ?
N1 C6 C11 C15 8.6(3) . . . . ?
C8 C7 C12 C14 -82.2(3) . . . . ?
C6 C7 C12 C14 97.0(3) . . . . ?
C8 C7 C12 C13 41.4(3) . . . . ?
C6 C7 C12 C13 -139.4(2) . . . . ?
C10 C11 C15 C16 -68.4(3) . . . . ?
C6 C11 C15 C16 107.6(3) . . . . ?
C10 C11 C15 C17 56.6(3) . . . . ?
C6 C11 C15 C17 -127.4(3) . . . . ?
C4 N2 C18 C19 122.9(2) . . . . ?
Eu1 N2 C18 C19 -45.9(2) . . . . ?
C4 N2 C18 C23 -62.7(3) . . . . ?
Eu1 N2 C18 C23 128.5(2) . . . . ?
C23 C18 C19 C20 0.2(3) . . . . ?
N2 C18 C19 C20 174.9(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C18 -0.7(4) . . . . ?
C19 C18 C23 C22 0.1(4) . . . . ?
N2 C18 C23 C22 -174.4(2) . . . . ?
C25 N3 C24 N4 -171.68(19) . . . . ?
Eu1 N3 C24 N4 -9.4(2) . . . . ?
C25 N3 C24 N5 5.5(3) . . . . ?
Eu1 N3 C24 N5 167.75(19) . . . . ?
C25 N3 C24 Eu1 -162.3(2) . . . . ?
C31 N4 C24 N3 -139.3(2) . . . . ?
Eu1 N4 C24 N3 9.2(2) . . . . ?
C31 N4 C24 N5 43.5(3) . . . . ?
Eu1 N4 C24 N5 -168.00(18) . . . . ?
C31 N4 C24 Eu1 -148.5(2) . . . . ?
C37 N5 C24 N3 -149.6(2) . . . . ?
C37 N5 C24 N4 27.5(3) . . . . ?
C37 N5 C24 Eu1 -57.9(9) . . . . ?
N2 Eu1 C24 N3 63.71(14) . . . . ?
N1 Eu1 C24 N3 -12.49(16) . . . . ?
O1 Eu1 C24 N3 152.38(12) . . . . ?
N4 Eu1 C24 N3 -170.4(2) . . . . ?
O2 Eu1 C24 N3 -127.65(13) . . . . ?
N2 Eu1 C24 N4 -125.91(13) . . . . ?
N1 Eu1 C24 N4 157.89(12) . . . . ?
O1 Eu1 C24 N4 -37.24(15) . . . . ?
N3 Eu1 C24 N4 170.4(2) . . . . ?
O2 Eu1 C24 N4 42.73(14) . . . . ?
N2 Eu1 C24 N5 -34.5(9) . . . . ?
N1 Eu1 C24 N5 -110.7(9) . . . . ?
O1 Eu1 C24 N5 54.1(9) . . . . ?
N3 Eu1 C24 N5 -98.3(9) . . . . ?
N4 Eu1 C24 N5 91.4(9) . . . . ?
O2 Eu1 C24 N5 134.1(9) . . . . ?
C24 N3 C25 C26 -154.04(19) . . . . ?
Eu1 N3 C25 C26 54.0(3) . . . . ?
C24 N3 C25 C30 83.0(2) . . . . ?
Eu1 N3 C25 C30 -68.9(3) . . . . ?
N3 C25 C26 C27 179.29(18) . . . . ?
C30 C25 C26 C27 -56.2(2) . . . . ?
C25 C26 C27 C28 57.2(3) . . . . ?
C26 C27 C28 C29 -56.4(3) . . . . ?
C27 C28 C29 C30 55.6(3) . . . . ?
N3 C25 C30 C29 177.43(19) . . . . ?
C26 C25 C30 C29 54.6(3) . . . . ?
C28 C29 C30 C25 -54.9(3) . . . . ?
C24 N4 C31 C32 -148.6(2) . . . . ?
Eu1 N4 C31 C32 79.6(3) . . . . ?
C24 N4 C31 C36 36.8(3) . . . . ?
Eu1 N4 C31 C36 -95.0(3) . . . . ?
N4 C31 C32 C33 -173.7(2) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
N4 C31 C36 C35 174.2(2) . . . . ?
C32 C31 C36 C35 -0.6(4) . . . . ?
C24 N5 C37 C42 50.6(3) . . . . ?
C24 N5 C37 C38 173.7(2) . . . . ?
N5 C37 C38 C39 179.7(3) . . . . ?
C42 C37 C38 C39 -55.6(3) . . . . ?
C37 C38 C39 C40 55.9(4) . . . . ?
C38 C39 C40 C41 -55.9(4) . . . . ?
C39 C40 C41 C42 55.5(4) . . . . ?
N5 C37 C42 C41 178.4(2) . . . . ?
C38 C37 C42 C41 56.8(3) . . . . ?
C40 C41 C42 C37 -56.6(4) . . . . ?
C46 O1 C43 C44 -7.4(4) . . . . ?
Eu1 O1 C43 C44 -175.0(2) . . . . ?
O1 C43 C44 C45 26.2(4) . . . . ?
C43 C44 C45 C46 -34.3(4) . . . . ?
C43 O1 C46 C45 -14.9(3) . . . . ?
Eu1 O1 C46 C45 150.4(2) . . . . ?
C44 C45 C46 O1 30.8(3) . . . . ?
C50 O2 C47 C48 -23.7(4) . . . . ?
Eu1 O2 C47 C48 149.2(3) . . . . ?
O2 C47 C48 C49 12.0(5) . . . . ?
C47 C48 C49 C50 4.2(6) . . . . ?
C47 O2 C50 C49 26.4(4) . . . . ?
Eu1 O2 C50 C49 -145.7(2) . . . . ?
C48 C49 C50 O2 -18.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_g140307c
_database_code_depnum_ccdc_archive 'CCDC 1409283'
_audit_update_record             
;
2015-09-20 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H77 N8 Yb'
_chemical_formula_weight         1047.31

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.4002(4)
_cell_length_b                   24.5649(8)
_cell_length_c                   20.7771(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.754(2)
_cell_angle_gamma                90.00
_cell_volume                     5381.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2180
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_T_max  0.6171
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28949
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9531
_reflns_number_gt                5871
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9531
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.77890(3) 0.218142(11) 0.101475(16) 0.03423(10) Uani 1 1 d . . .
N1 N 0.6952(5) 0.1909(2) -0.0226(3) 0.0391(14) Uani 1 1 d . . .
N2 N 0.9003(4) 0.2706(2) 0.0696(3) 0.0340(13) Uani 1 1 d . . .
N3 N 0.6355(4) 0.2892(2) 0.0671(3) 0.0351(13) Uani 1 1 d . . .
N4 N 0.4645(5) 0.2895(2) 0.0891(3) 0.0499(16) Uani 1 1 d . . .
H4 H 0.4039 0.2685 0.0839 0.060 Uiso 1 1 calc R . .
N5 N 0.6095(5) 0.2157(2) 0.1224(3) 0.0374(13) Uani 1 1 d . . .
N6 N 0.9354(5) 0.2100(2) 0.2276(3) 0.0396(14) Uani 1 1 d . . .
N7 N 1.0343(5) 0.1271(2) 0.2873(3) 0.0565(18) Uani 1 1 d . . .
H7 H 1.1043 0.1430 0.3211 0.068 Uiso 1 1 calc R . .
N8 N 0.8788(5) 0.1350(2) 0.1545(3) 0.0423(14) Uani 1 1 d . . .
C1 C 0.5877(7) 0.2119(4) -0.1590(4) 0.082(3) Uani 1 1 d . . .
H1A H 0.6073 0.1780 -0.1748 0.122 Uiso 1 1 calc R . .
H1B H 0.5876 0.2415 -0.1899 0.122 Uiso 1 1 calc R . .
H1C H 0.5048 0.2091 -0.1651 0.122 Uiso 1 1 calc R . .
C2 C 0.6867(6) 0.2227(3) -0.0768(4) 0.0429(17) Uani 1 1 d . . .
C3 C 0.7628(6) 0.2684(3) -0.0646(4) 0.0462(18) Uani 1 1 d . . .
H3 H 0.7419 0.2883 -0.1084 0.055 Uiso 1 1 calc R . .
C4 C 0.8644(6) 0.2887(3) 0.0022(4) 0.0373(16) Uani 1 1 d . . .
C5 C 0.9400(6) 0.3330(3) -0.0093(4) 0.056(2) Uani 1 1 d . . .
H5A H 0.9487 0.3645 0.0211 0.084 Uiso 1 1 calc R . .
H5B H 0.8958 0.3432 -0.0622 0.084 Uiso 1 1 calc R . .
H5C H 1.0235 0.3191 0.0061 0.084 Uiso 1 1 calc R . .
C6 C 0.6163(7) 0.1429(3) -0.0472(4) 0.0469(19) Uani 1 1 d . . .
C7 C 0.6530(8) 0.0973(3) -0.0718(4) 0.061(2) Uani 1 1 d . . .
C8 C 0.5733(9) 0.0516(3) -0.0939(5) 0.077(3) Uani 1 1 d . . .
H8 H 0.5949 0.0207 -0.1115 0.093 Uiso 1 1 calc R . .
C9 C 0.4664(9) 0.0498(4) -0.0909(5) 0.089(3) Uani 1 1 d . . .
H9 H 0.4153 0.0184 -0.1067 0.107 Uiso 1 1 calc R . .
C10 C 0.4336(8) 0.0943(4) -0.0647(5) 0.081(3) Uani 1 1 d . . .
H10 H 0.3611 0.0935 -0.0611 0.097 Uiso 1 1 calc R . .
C11 C 0.5096(7) 0.1405(3) -0.0435(4) 0.060(2) Uani 1 1 d . . .
H11 H 0.4868 0.1711 -0.0261 0.072 Uiso 1 1 calc R . .
C12 C 0.7711(8) 0.0960(3) -0.0747(5) 0.086(3) Uani 1 1 d . . .
H12A H 0.7691 0.1256 -0.1062 0.129 Uiso 1 1 calc R . .
H12B H 0.7760 0.0615 -0.0958 0.129 Uiso 1 1 calc R . .
H12C H 0.8446 0.1000 -0.0240 0.129 Uiso 1 1 calc R . .
C13 C 1.0174(6) 0.2926(3) 0.1304(4) 0.0442(18) Uani 1 1 d . . .
C14 C 1.1312(7) 0.2656(3) 0.1523(4) 0.059(2) Uani 1 1 d . . .
C15 C 1.2452(8) 0.2859(5) 0.2108(5) 0.084(3) Uani 1 1 d . . .
H15 H 1.3211 0.2669 0.2267 0.101 Uiso 1 1 calc R . .
C16 C 1.2475(9) 0.3338(5) 0.2455(5) 0.092(4) Uani 1 1 d . . .
H16 H 1.3258 0.3483 0.2833 0.110 Uiso 1 1 calc R . .
C17 C 1.1376(10) 0.3611(4) 0.2259(5) 0.080(3) Uani 1 1 d . . .
H17 H 1.1398 0.3932 0.2511 0.096 Uiso 1 1 calc R . .
C18 C 1.0230(7) 0.3400(3) 0.1682(4) 0.056(2) Uani 1 1 d . . .
H18 H 0.9473 0.3584 0.1544 0.067 Uiso 1 1 calc R . .
C19 C 1.1299(7) 0.2147(4) 0.1119(5) 0.085(3) Uani 1 1 d . . .
H19A H 1.0950 0.2228 0.0588 0.128 Uiso 1 1 calc R . .
H19B H 1.0781 0.1874 0.1166 0.128 Uiso 1 1 calc R . .
H19C H 1.2158 0.2012 0.1342 0.128 Uiso 1 1 calc R . .
C20 C 0.5684(6) 0.2650(3) 0.0929(4) 0.0401(17) Uani 1 1 d . . .
C21 C 0.9519(6) 0.1566(3) 0.2243(4) 0.0422(17) Uani 1 1 d . . .
C22 C 0.5785(6) 0.3256(3) 0.0055(4) 0.0408(17) Uani 1 1 d . . .
C23 C 0.6414(7) 0.3726(3) 0.0076(4) 0.054(2) Uani 1 1 d . . .
H23 H 0.7213 0.3802 0.0506 0.064 Uiso 1 1 calc R . .
C24 C 0.5885(9) 0.4087(3) -0.0527(5) 0.072(3) Uani 1 1 d . . .
H24 H 0.6327 0.4405 -0.0501 0.087 Uiso 1 1 calc R . .
C25 C 0.4720(9) 0.3983(4) -0.1161(5) 0.070(3) Uani 1 1 d . . .
H25 H 0.4358 0.4230 -0.1568 0.083 Uiso 1 1 calc R . .
C26 C 0.4092(7) 0.3515(4) -0.1194(4) 0.067(2) Uani 1 1 d . . .
H26 H 0.3292 0.3443 -0.1626 0.080 Uiso 1 1 calc R . .
C27 C 0.4614(7) 0.3146(3) -0.0602(4) 0.054(2) Uani 1 1 d . . .
H27 H 0.4183 0.2821 -0.0642 0.065 Uiso 1 1 calc R . .
C28 C 0.4498(6) 0.3478(3) 0.0932(4) 0.0448(18) Uani 1 1 d . . .
H28 H 0.4561 0.3649 0.0522 0.054 Uiso 1 1 calc R . .
C29 C 0.5513(9) 0.3719(3) 0.1663(5) 0.099(3) Uani 1 1 d . . .
H29A H 0.6336 0.3672 0.1710 0.118 Uiso 1 1 calc R . .
H29B H 0.5541 0.3526 0.2084 0.118 Uiso 1 1 calc R . .
C30 C 0.5283(10) 0.4321(4) 0.1712(5) 0.101(4) Uani 1 1 d . . .
H30A H 0.5926 0.4458 0.2214 0.121 Uiso 1 1 calc R . .
H30B H 0.5375 0.4521 0.1336 0.121 Uiso 1 1 calc R . .
C31 C 0.4000(12) 0.4426(4) 0.1580(6) 0.108(4) Uani 1 1 d . . .
H31A H 0.3939 0.4261 0.1989 0.129 Uiso 1 1 calc R . .
H31B H 0.3876 0.4819 0.1589 0.129 Uiso 1 1 calc R . .
C32 C 0.2991(9) 0.4201(4) 0.0846(6) 0.100(3) Uani 1 1 d . . .
H32A H 0.2986 0.4398 0.0434 0.121 Uiso 1 1 calc R . .
H32B H 0.2165 0.4256 0.0793 0.121 Uiso 1 1 calc R . .
C33 C 0.3187(8) 0.3599(4) 0.0781(6) 0.093(3) Uani 1 1 d . . .
H33A H 0.3062 0.3397 0.1144 0.111 Uiso 1 1 calc R . .
H33B H 0.2551 0.3472 0.0272 0.111 Uiso 1 1 calc R . .
C34 C 0.5589(6) 0.1860(3) 0.1618(4) 0.0424(18) Uani 1 1 d . . .
H34 H 0.5265 0.2128 0.1832 0.051 Uiso 1 1 calc R . .
C35 C 0.6632(7) 0.1540(3) 0.2260(4) 0.062(2) Uani 1 1 d . . .
H35A H 0.7295 0.1792 0.2612 0.074 Uiso 1 1 calc R . .
H35B H 0.7009 0.1294 0.2060 0.074 Uiso 1 1 calc R . .
C36 C 0.6173(7) 0.1204(3) 0.2694(4) 0.065(2) Uani 1 1 d . . .
H36A H 0.6878 0.0991 0.3092 0.078 Uiso 1 1 calc R . .
H36B H 0.5858 0.1447 0.2933 0.078 Uiso 1 1 calc R . .
C37 C 0.5123(7) 0.0827(3) 0.2147(4) 0.061(2) Uani 1 1 d . . .
H37A H 0.5460 0.0568 0.1937 0.073 Uiso 1 1 calc R . .
H37B H 0.4808 0.0620 0.2417 0.073 Uiso 1 1 calc R . .
C38 C 0.4056(7) 0.1139(3) 0.1517(4) 0.070(3) Uani 1 1 d . . .
H38A H 0.3667 0.1373 0.1722 0.084 Uiso 1 1 calc R . .
H38B H 0.3408 0.0884 0.1159 0.084 Uiso 1 1 calc R . .
C39 C 0.4522(6) 0.1490(3) 0.1099(4) 0.061(2) Uani 1 1 d . . .
H39A H 0.4802 0.1251 0.0837 0.073 Uiso 1 1 calc R . .
H39B H 0.3814 0.1710 0.0716 0.073 Uiso 1 1 calc R . .
C40 C 0.9817(6) 0.2372(3) 0.3006(3) 0.0423(18) Uani 1 1 d . . .
H40 H 0.9687 0.2122 0.3333 0.051 Uiso 1 1 calc R . .
C41 C 1.1219(6) 0.2521(3) 0.3419(4) 0.0469(19) Uani 1 1 d . . .
H41A H 1.1722 0.2188 0.3527 0.056 Uiso 1 1 calc R . .
H41B H 1.1373 0.2750 0.3089 0.056 Uiso 1 1 calc R . .
C42 C 1.1653(7) 0.2820(3) 0.4153(4) 0.065(2) Uani 1 1 d . . .
H42A H 1.1571 0.2581 0.4502 0.077 Uiso 1 1 calc R . .
H42B H 1.2549 0.2919 0.4389 0.077 Uiso 1 1 calc R . .
C43 C 1.0873(7) 0.3330(3) 0.4014(4) 0.068(2) Uani 1 1 d . . .
H43A H 1.1020 0.3585 0.3705 0.082 Uiso 1 1 calc R . .
H43B H 1.1141 0.3506 0.4498 0.082 Uiso 1 1 calc R . .
C44 C 0.9471(7) 0.3193(3) 0.3611(4) 0.065(2) Uani 1 1 d . . .
H44A H 0.8981 0.3531 0.3497 0.078 Uiso 1 1 calc R . .
H44B H 0.9311 0.2972 0.3945 0.078 Uiso 1 1 calc R . .
C45 C 0.9028(6) 0.2882(3) 0.2874(4) 0.0470(18) Uani 1 1 d . . .
H45A H 0.8136 0.2779 0.2647 0.056 Uiso 1 1 calc R . .
H45B H 0.9090 0.3120 0.2516 0.056 Uiso 1 1 calc R . .
C46 C 1.0142(7) 0.0711(3) 0.3025(4) 0.056(2) Uani 1 1 d . . .
H46 H 0.9516 0.0531 0.2544 0.068 Uiso 1 1 calc R . .
C47 C 1.1402(9) 0.0404(4) 0.3392(6) 0.106(4) Uani 1 1 d . . .
H47A H 1.2031 0.0589 0.3859 0.127 Uiso 1 1 calc R . .
H47B H 1.1718 0.0400 0.3048 0.127 Uiso 1 1 calc R . .
C48 C 1.1212(11) -0.0180(4) 0.3570(7) 0.119(4) Uani 1 1 d . . .
H48A H 1.0618 -0.0370 0.3098 0.142 Uiso 1 1 calc R . .
H48B H 1.2024 -0.0375 0.3812 0.142 Uiso 1 1 calc R . .
C49 C 1.0702(12) -0.0183(4) 0.4087(6) 0.108(4) Uani 1 1 d . . .
H49A H 1.0575 -0.0560 0.4187 0.129 Uiso 1 1 calc R . .
H49B H 1.1323 -0.0015 0.4570 0.129 Uiso 1 1 calc R . .
C50 C 0.9477(10) 0.0117(4) 0.3747(6) 0.112(4) Uani 1 1 d . . .
H50A H 0.9192 0.0131 0.4106 0.134 Uiso 1 1 calc R . .
H50B H 0.8827 -0.0069 0.3287 0.134 Uiso 1 1 calc R . .
C51 C 0.9683(10) 0.0697(4) 0.3554(6) 0.100(3) Uani 1 1 d . . .
H51A H 0.8880 0.0897 0.3329 0.120 Uiso 1 1 calc R . .
H51B H 1.0299 0.0884 0.4023 0.120 Uiso 1 1 calc R . .
C52 C 0.9129(8) 0.0858(3) 0.1355(4) 0.054(2) Uani 1 1 d . . .
C53 C 1.0332(8) 0.0758(3) 0.1484(5) 0.071(2) Uani 1 1 d . . .
H53 H 1.0971 0.1022 0.1729 0.085 Uiso 1 1 calc R . .
C54 C 1.0602(10) 0.0269(4) 0.1254(6) 0.095(3) Uani 1 1 d . . .
H54 H 1.1421 0.0206 0.1348 0.114 Uiso 1 1 calc R . .
C55 C 0.9682(12) -0.0118(4) 0.0892(7) 0.109(4) Uani 1 1 d . . .
H55 H 0.9873 -0.0449 0.0747 0.131 Uiso 1 1 calc R . .
C56 C 0.8497(11) -0.0025(3) 0.0743(6) 0.092(3) Uani 1 1 d . . .
H56 H 0.7860 -0.0287 0.0481 0.111 Uiso 1 1 calc R . .
C57 C 0.8213(8) 0.0458(3) 0.0976(4) 0.065(2) Uani 1 1 d . . .
H57 H 0.7388 0.0515 0.0876 0.077 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N6 2.306(5) . ?
Yb1 N1 2.314(5) . ?
Yb1 N3 2.320(5) . ?
Yb1 N2 2.327(5) . ?
Yb1 N8 2.341(5) . ?
Yb1 N5 2.359(5) . ?
Yb1 C21 2.764(7) . ?
Yb1 C20 2.771(7) . ?
N1 C2 1.329(8) . ?
N1 C6 1.442(8) . ?
N2 C4 1.305(7) . ?
N2 C13 1.437(8) . ?
N3 C20 1.342(7) . ?
N3 C22 1.409(7) . ?
N4 C20 1.386(7) . ?
N4 C28 1.451(8) . ?
N4 H4 0.8700 . ?
N5 C20 1.333(8) . ?
N5 C34 1.463(7) . ?
N6 C21 1.336(8) . ?
N6 C40 1.470(7) . ?
N7 C21 1.369(8) . ?
N7 C46 1.463(8) . ?
N7 H7 0.8700 . ?
N8 C21 1.350(8) . ?
N8 C52 1.405(8) . ?
C1 C2 1.513(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.401(9) . ?
C3 C4 1.387(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.534(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C11 1.367(9) . ?
C6 C7 1.403(10) . ?
C7 C8 1.406(10) . ?
C7 C12 1.497(9) . ?
C8 C9 1.359(11) . ?
C8 H8 0.9400 . ?
C9 C10 1.375(11) . ?
C9 H9 0.9400 . ?
C10 C11 1.390(10) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C18 1.385(9) . ?
C13 C14 1.401(9) . ?
C14 C15 1.384(10) . ?
C14 C19 1.501(10) . ?
C15 C16 1.372(12) . ?
C15 H15 0.9400 . ?
C16 C17 1.375(12) . ?
C16 H16 0.9400 . ?
C17 C18 1.390(10) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C22 C23 1.380(9) . ?
C22 C27 1.399(9) . ?
C23 C24 1.386(9) . ?
C23 H23 0.9400 . ?
C24 C25 1.373(10) . ?
C24 H24 0.9400 . ?
C25 C26 1.370(11) . ?
C25 H25 0.9400 . ?
C26 C27 1.384(10) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C29 1.493(9) . ?
C28 C33 1.514(9) . ?
C28 H28 0.9900 . ?
C29 C30 1.520(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.488(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.480(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.517(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C39 1.495(8) . ?
C34 C35 1.501(9) . ?
C34 H34 0.9900 . ?
C35 C36 1.535(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.512(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.492(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.535(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C45 1.523(8) . ?
C40 C41 1.525(8) . ?
C40 H40 0.9900 . ?
C41 C42 1.514(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.514(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.519(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.532(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C51 1.481(10) . ?
C46 C47 1.528(10) . ?
C46 H46 0.9900 . ?
C47 C48 1.532(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.505(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.490(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C51 1.537(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C57 1.390(10) . ?
C52 C53 1.392(10) . ?
C53 C54 1.396(11) . ?
C53 H53 0.9400 . ?
C54 C55 1.367(12) . ?
C54 H54 0.9400 . ?
C55 C56 1.353(12) . ?
C55 H55 0.9400 . ?
C56 C57 1.394(10) . ?
C56 H56 0.9400 . ?
C57 H57 0.9400 . ?

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
N6 Yb1 N1 148.95(18) . . ?
N6 Yb1 N3 117.72(18) . . ?
N1 Yb1 N3 93.01(18) . . ?
N6 Yb1 N2 95.01(17) . . ?
N1 Yb1 N2 79.71(17) . . ?
N3 Yb1 N2 90.08(17) . . ?
N6 Yb1 N8 57.96(18) . . ?
N1 Yb1 N8 95.07(19) . . ?
N3 Yb1 N8 158.61(17) . . ?
N2 Yb1 N8 110.83(18) . . ?
N6 Yb1 N5 94.99(18) . . ?
N1 Yb1 N5 106.07(17) . . ?
N3 Yb1 N5 57.57(17) . . ?
N2 Yb1 N5 147.01(18) . . ?
N8 Yb1 N5 101.11(18) . . ?
N6 Yb1 C21 28.78(18) . . ?
N1 Yb1 C21 123.1(2) . . ?
N3 Yb1 C21 142.44(19) . . ?
N2 Yb1 C21 105.15(18) . . ?
N8 Yb1 C21 29.19(18) . . ?
N5 Yb1 C21 98.61(18) . . ?
N6 Yb1 C20 108.06(19) . . ?
N1 Yb1 C20 101.13(18) . . ?
N3 Yb1 C20 28.87(17) . . ?
N2 Yb1 C20 118.69(18) . . ?
N8 Yb1 C20 129.78(19) . . ?
N5 Yb1 C20 28.70(17) . . ?
C21 Yb1 C20 122.27(19) . . ?
C2 N1 C6 116.3(6) . . ?
C2 N1 Yb1 124.3(4) . . ?
C6 N1 Yb1 117.0(4) . . ?
C4 N2 C13 115.6(5) . . ?
C4 N2 Yb1 126.0(4) . . ?
C13 N2 Yb1 117.6(4) . . ?
C20 N3 C22 121.5(5) . . ?
C20 N3 Yb1 94.6(4) . . ?
C22 N3 Yb1 134.0(4) . . ?
C20 N4 C28 124.5(5) . . ?
C20 N4 H4 117.8 . . ?
C28 N4 H4 117.8 . . ?
C20 N5 C34 122.6(5) . . ?
C20 N5 Yb1 93.1(4) . . ?
C34 N5 Yb1 143.3(4) . . ?
C21 N6 C40 120.7(5) . . ?
C21 N6 Yb1 95.0(4) . . ?
C40 N6 Yb1 140.5(4) . . ?
C21 N7 C46 125.3(6) . . ?
C21 N7 H7 117.4 . . ?
C46 N7 H7 117.4 . . ?
C21 N8 C52 120.6(6) . . ?
C21 N8 Yb1 93.1(4) . . ?
C52 N8 Yb1 141.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.9(6) . . ?
N1 C2 C1 120.6(6) . . ?
C3 C2 C1 114.5(6) . . ?
C4 C3 C2 129.8(7) . . ?
C4 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
N2 C4 C3 124.7(6) . . ?
N2 C4 C5 121.1(6) . . ?
C3 C4 C5 114.0(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.7(7) . . ?
C11 C6 N1 120.8(7) . . ?
C7 C6 N1 119.5(7) . . ?
C6 C7 C8 116.7(8) . . ?
C6 C7 C12 122.9(7) . . ?
C8 C7 C12 120.3(8) . . ?
C9 C8 C7 123.1(8) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 119.4(8) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C6 C11 C10 122.2(8) . . ?
C6 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.2(7) . . ?
C18 C13 N2 122.7(6) . . ?
C14 C13 N2 119.1(7) . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 C19 119.8(8) . . ?
C13 C14 C19 120.0(7) . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.3(9) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.6(9) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 121.7(8) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N3 114.8(6) . . ?
N5 C20 N4 122.6(6) . . ?
N3 C20 N4 122.6(6) . . ?
N5 C20 Yb1 58.2(3) . . ?
N3 C20 Yb1 56.6(3) . . ?
N4 C20 Yb1 178.8(5) . . ?
N6 C21 N8 113.9(6) . . ?
N6 C21 N7 121.9(6) . . ?
N8 C21 N7 124.1(7) . . ?
N6 C21 Yb1 56.2(3) . . ?
N8 C21 Yb1 57.7(3) . . ?
N7 C21 Yb1 176.7(5) . . ?
C23 C22 C27 118.1(7) . . ?
C23 C22 N3 119.8(6) . . ?
C27 C22 N3 122.1(6) . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.5(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.1(7) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.2(8) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.0(7) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
N4 C28 C29 112.8(6) . . ?
N4 C28 C33 109.6(6) . . ?
C29 C28 C33 111.8(7) . . ?
N4 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C33 C28 H28 107.5 . . ?
C28 C29 C30 111.5(7) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 112.1(9) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 111.5(8) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.5(8) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C28 C33 C32 112.2(7) . . ?
C28 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C28 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N5 C34 C39 112.1(6) . . ?
N5 C34 C35 109.6(5) . . ?
C39 C34 C35 110.2(6) . . ?
N5 C34 H34 108.3 . . ?
C39 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
C34 C35 C36 113.0(6) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 109.0(6) . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 111.1(6) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 111.1(6) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C34 C39 C38 112.8(6) . . ?
C34 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C34 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N6 C40 C45 108.8(5) . . ?
N6 C40 C41 113.5(5) . . ?
C45 C40 C41 109.8(5) . . ?
N6 C40 H40 108.2 . . ?
C45 C40 H40 108.2 . . ?
C41 C40 H40 108.2 . . ?
C42 C41 C40 112.2(6) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 110.9(6) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 110.7(7) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 111.4(6) . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C40 C45 C44 111.9(6) . . ?
C40 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C40 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N7 C46 C51 110.9(6) . . ?
N7 C46 C47 109.0(6) . . ?
C51 C46 C47 108.1(7) . . ?
N7 C46 H46 109.6 . . ?
C51 C46 H46 109.6 . . ?
C47 C46 H46 109.6 . . ?
C46 C47 C48 109.6(8) . . ?
C46 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 C47 110.6(9) . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 111.4(9) . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 108.4(8) . . ?
C49 C50 H50A 110.0 . . ?
C51 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
C51 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C46 C51 C50 113.3(8) . . ?
C46 C51 H51A 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C46 C51 H51B 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C57 C52 C53 117.2(7) . . ?
C57 C52 N8 119.3(7) . . ?
C53 C52 N8 123.3(7) . . ?
C52 C53 C54 120.8(9) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 120.3(9) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 C54 120.0(9) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.5(9) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 121.1(8) . . ?
C52 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Yb1 N1 C2 -114.2(5) . . . . ?
N3 Yb1 N1 C2 57.9(5) . . . . ?
N2 Yb1 N1 C2 -31.7(5) . . . . ?
N8 Yb1 N1 C2 -141.9(5) . . . . ?
N5 Yb1 N1 C2 114.9(5) . . . . ?
C21 Yb1 N1 C2 -133.1(5) . . . . ?
C20 Yb1 N1 C2 85.8(5) . . . . ?
N6 Yb1 N1 C6 83.9(6) . . . . ?
N3 Yb1 N1 C6 -104.0(5) . . . . ?
N2 Yb1 N1 C6 166.5(5) . . . . ?
N8 Yb1 N1 C6 56.2(5) . . . . ?
N5 Yb1 N1 C6 -46.9(5) . . . . ?
C21 Yb1 N1 C6 65.0(5) . . . . ?
C20 Yb1 N1 C6 -76.1(5) . . . . ?
N6 Yb1 N2 C4 178.7(5) . . . . ?
N1 Yb1 N2 C4 29.6(5) . . . . ?
N3 Yb1 N2 C4 -63.4(5) . . . . ?
N8 Yb1 N2 C4 121.1(5) . . . . ?
N5 Yb1 N2 C4 -74.1(6) . . . . ?
C21 Yb1 N2 C4 151.3(5) . . . . ?
C20 Yb1 N2 C4 -67.5(5) . . . . ?
N6 Yb1 N2 C13 -11.9(5) . . . . ?
N1 Yb1 N2 C13 -161.0(5) . . . . ?
N3 Yb1 N2 C13 105.9(5) . . . . ?
N8 Yb1 N2 C13 -69.5(5) . . . . ?
N5 Yb1 N2 C13 95.3(5) . . . . ?
C21 Yb1 N2 C13 -39.3(5) . . . . ?
C20 Yb1 N2 C13 101.8(5) . . . . ?
N6 Yb1 N3 C20 -76.8(4) . . . . ?
N1 Yb1 N3 C20 107.8(4) . . . . ?
N2 Yb1 N3 C20 -172.5(4) . . . . ?
N8 Yb1 N3 C20 -4.4(7) . . . . ?
N5 Yb1 N3 C20 0.6(4) . . . . ?
C21 Yb1 N3 C20 -57.0(5) . . . . ?
N6 Yb1 N3 C22 139.4(6) . . . . ?
N1 Yb1 N3 C22 -36.0(6) . . . . ?
N2 Yb1 N3 C22 43.7(6) . . . . ?
N8 Yb1 N3 C22 -148.1(6) . . . . ?
N5 Yb1 N3 C22 -143.1(6) . . . . ?
C21 Yb1 N3 C22 159.2(5) . . . . ?
C20 Yb1 N3 C22 -143.7(8) . . . . ?
N6 Yb1 N5 C20 119.3(4) . . . . ?
N1 Yb1 N5 C20 -83.8(4) . . . . ?
N3 Yb1 N5 C20 -0.6(4) . . . . ?
N2 Yb1 N5 C20 12.1(5) . . . . ?
N8 Yb1 N5 C20 177.5(4) . . . . ?
C21 Yb1 N5 C20 148.0(4) . . . . ?
N6 Yb1 N5 C34 -48.2(7) . . . . ?
N1 Yb1 N5 C34 108.8(7) . . . . ?
N3 Yb1 N5 C34 -168.0(8) . . . . ?
N2 Yb1 N5 C34 -155.4(6) . . . . ?
N8 Yb1 N5 C34 10.1(7) . . . . ?
C21 Yb1 N5 C34 -19.4(7) . . . . ?
C20 Yb1 N5 C34 -167.4(9) . . . . ?
N1 Yb1 N6 C21 -34.3(6) . . . . ?
N3 Yb1 N6 C21 154.6(4) . . . . ?
N2 Yb1 N6 C21 -112.7(4) . . . . ?
N8 Yb1 N6 C21 -1.2(4) . . . . ?
N5 Yb1 N6 C21 98.8(4) . . . . ?
C20 Yb1 N6 C21 125.0(4) . . . . ?
N1 Yb1 N6 C40 169.8(5) . . . . ?
N3 Yb1 N6 C40 -1.3(7) . . . . ?
N2 Yb1 N6 C40 91.4(6) . . . . ?
N8 Yb1 N6 C40 -157.1(7) . . . . ?
N5 Yb1 N6 C40 -57.1(6) . . . . ?
C21 Yb1 N6 C40 -155.9(9) . . . . ?
C20 Yb1 N6 C40 -31.0(7) . . . . ?
N6 Yb1 N8 C21 1.2(4) . . . . ?
N1 Yb1 N8 C21 164.7(4) . . . . ?
N3 Yb1 N8 C21 -83.5(6) . . . . ?
N2 Yb1 N8 C21 83.8(4) . . . . ?
N5 Yb1 N8 C21 -87.8(4) . . . . ?
C20 Yb1 N8 C21 -86.2(4) . . . . ?
N6 Yb1 N8 C52 -150.8(8) . . . . ?
N1 Yb1 N8 C52 12.7(8) . . . . ?
N3 Yb1 N8 C52 124.5(8) . . . . ?
N2 Yb1 N8 C52 -68.2(8) . . . . ?
N5 Yb1 N8 C52 120.2(8) . . . . ?
C21 Yb1 N8 C52 -152.0(10) . . . . ?
C20 Yb1 N8 C52 121.8(7) . . . . ?
C6 N1 C2 C3 -174.3(7) . . . . ?
Yb1 N1 C2 C3 23.7(9) . . . . ?
C6 N1 C2 C1 7.1(9) . . . . ?
Yb1 N1 C2 C1 -154.9(5) . . . . ?
N1 C2 C3 C4 4.1(12) . . . . ?
C1 C2 C3 C4 -177.3(7) . . . . ?
C13 N2 C4 C3 172.3(6) . . . . ?
Yb1 N2 C4 C3 -18.2(9) . . . . ?
C13 N2 C4 C5 -3.3(9) . . . . ?
Yb1 N2 C4 C5 166.3(5) . . . . ?
C2 C3 C4 N2 -7.3(12) . . . . ?
C2 C3 C4 C5 168.5(7) . . . . ?
C2 N1 C6 C11 -105.1(7) . . . . ?
Yb1 N1 C6 C11 58.3(8) . . . . ?
C2 N1 C6 C7 78.0(8) . . . . ?
Yb1 N1 C6 C7 -118.6(6) . . . . ?
C11 C6 C7 C8 2.0(11) . . . . ?
N1 C6 C7 C8 178.9(7) . . . . ?
C11 C6 C7 C12 -177.7(7) . . . . ?
N1 C6 C7 C12 -0.7(11) . . . . ?
C6 C7 C8 C9 -1.2(13) . . . . ?
C12 C7 C8 C9 178.5(9) . . . . ?
C7 C8 C9 C10 -0.6(15) . . . . ?
C8 C9 C10 C11 1.5(15) . . . . ?
C7 C6 C11 C10 -1.1(11) . . . . ?
N1 C6 C11 C10 -178.0(7) . . . . ?
C9 C10 C11 C6 -0.7(13) . . . . ?
C4 N2 C13 C18 88.1(8) . . . . ?
Yb1 N2 C13 C18 -82.4(7) . . . . ?
C4 N2 C13 C14 -91.2(8) . . . . ?
Yb1 N2 C13 C14 98.3(6) . . . . ?
C18 C13 C14 C15 0.7(11) . . . . ?
N2 C13 C14 C15 -180.0(7) . . . . ?
C18 C13 C14 C19 -178.7(7) . . . . ?
N2 C13 C14 C19 0.6(11) . . . . ?
C13 C14 C15 C16 -2.6(13) . . . . ?
C19 C14 C15 C16 176.8(8) . . . . ?
C14 C15 C16 C17 3.3(15) . . . . ?
C15 C16 C17 C18 -2.0(14) . . . . ?
C14 C13 C18 C17 0.5(11) . . . . ?
N2 C13 C18 C17 -178.8(6) . . . . ?
C16 C17 C18 C13 0.1(12) . . . . ?
C34 N5 C20 N3 172.1(5) . . . . ?
Yb1 N5 C20 N3 1.0(6) . . . . ?
C34 N5 C20 N4 -7.9(10) . . . . ?
Yb1 N5 C20 N4 -179.0(5) . . . . ?
C34 N5 C20 Yb1 171.1(6) . . . . ?
C22 N3 C20 N5 149.0(6) . . . . ?
Yb1 N3 C20 N5 -1.0(6) . . . . ?
C22 N3 C20 N4 -31.0(9) . . . . ?
Yb1 N3 C20 N4 179.0(5) . . . . ?
C22 N3 C20 Yb1 150.0(6) . . . . ?
C28 N4 C20 N5 148.8(6) . . . . ?
C28 N4 C20 N3 -31.2(10) . . . . ?
C28 N4 C20 Yb1 13(24) . . . . ?
N6 Yb1 C20 N5 -66.1(4) . . . . ?
N1 Yb1 C20 N5 103.2(4) . . . . ?
N3 Yb1 C20 N5 178.9(6) . . . . ?
N2 Yb1 C20 N5 -172.5(3) . . . . ?
N8 Yb1 C20 N5 -3.1(5) . . . . ?
C21 Yb1 C20 N5 -38.3(5) . . . . ?
N6 Yb1 C20 N3 115.0(4) . . . . ?
N1 Yb1 C20 N3 -75.8(4) . . . . ?
N2 Yb1 C20 N3 8.5(4) . . . . ?
N8 Yb1 C20 N3 177.9(3) . . . . ?
N5 Yb1 C20 N3 -178.9(6) . . . . ?
C21 Yb1 C20 N3 142.8(4) . . . . ?
N6 Yb1 C20 N4 70(23) . . . . ?
N1 Yb1 C20 N4 -121(23) . . . . ?
N3 Yb1 C20 N4 -45(23) . . . . ?
N2 Yb1 C20 N4 -36(23) . . . . ?
N8 Yb1 C20 N4 133(23) . . . . ?
N5 Yb1 C20 N4 136(24) . . . . ?
C21 Yb1 C20 N4 98(23) . . . . ?
C40 N6 C21 N8 164.3(5) . . . . ?
Yb1 N6 C21 N8 1.9(6) . . . . ?
C40 N6 C21 N7 -14.3(9) . . . . ?
Yb1 N6 C21 N7 -176.7(6) . . . . ?
C40 N6 C21 Yb1 162.4(6) . . . . ?
C52 N8 C21 N6 158.2(6) . . . . ?
Yb1 N8 C21 N6 -1.9(6) . . . . ?
C52 N8 C21 N7 -23.1(10) . . . . ?
Yb1 N8 C21 N7 176.7(6) . . . . ?
C52 N8 C21 Yb1 160.1(7) . . . . ?
C46 N7 C21 N6 144.0(7) . . . . ?
C46 N7 C21 N8 -34.5(11) . . . . ?
C46 N7 C21 Yb1 89(9) . . . . ?
N1 Yb1 C21 N6 159.7(4) . . . . ?
N3 Yb1 C21 N6 -38.5(5) . . . . ?
N2 Yb1 C21 N6 72.2(4) . . . . ?
N8 Yb1 C21 N6 177.9(6) . . . . ?
N5 Yb1 C21 N6 -84.7(4) . . . . ?
C20 Yb1 C21 N6 -67.2(4) . . . . ?
N6 Yb1 C21 N8 -177.9(6) . . . . ?
N1 Yb1 C21 N8 -18.3(4) . . . . ?
N3 Yb1 C21 N8 143.5(4) . . . . ?
N2 Yb1 C21 N8 -105.7(4) . . . . ?
N5 Yb1 C21 N8 97.4(4) . . . . ?
C20 Yb1 C21 N8 114.9(4) . . . . ?
N6 Yb1 C21 N7 56(9) . . . . ?
N1 Yb1 C21 N7 -144(9) . . . . ?
N3 Yb1 C21 N7 18(9) . . . . ?
N2 Yb1 C21 N7 129(9) . . . . ?
N8 Yb1 C21 N7 -126(9) . . . . ?
N5 Yb1 C21 N7 -28(9) . . . . ?
C20 Yb1 C21 N7 -11(9) . . . . ?
C20 N3 C22 C23 138.7(7) . . . . ?
Yb1 N3 C22 C23 -85.0(8) . . . . ?
C20 N3 C22 C27 -44.3(9) . . . . ?
Yb1 N3 C22 C27 91.9(7) . . . . ?
C27 C22 C23 C24 1.9(11) . . . . ?
N3 C22 C23 C24 179.0(6) . . . . ?
C22 C23 C24 C25 -0.2(12) . . . . ?
C23 C24 C25 C26 -0.7(13) . . . . ?
C24 C25 C26 C27 -0.3(13) . . . . ?
C25 C26 C27 C22 2.1(12) . . . . ?
C23 C22 C27 C26 -2.9(11) . . . . ?
N3 C22 C27 C26 -179.9(6) . . . . ?
C20 N4 C28 C29 -61.2(9) . . . . ?
C20 N4 C28 C33 173.5(7) . . . . ?
N4 C28 C29 C30 -176.0(8) . . . . ?
C33 C28 C29 C30 -51.9(11) . . . . ?
C28 C29 C30 C31 54.2(12) . . . . ?
C29 C30 C31 C32 -55.8(12) . . . . ?
C30 C31 C32 C33 55.3(12) . . . . ?
N4 C28 C33 C32 177.9(7) . . . . ?
C29 C28 C33 C32 52.1(10) . . . . ?
C31 C32 C33 C28 -53.6(11) . . . . ?
C20 N5 C34 C39 92.8(8) . . . . ?
Yb1 N5 C34 C39 -102.1(7) . . . . ?
C20 N5 C34 C35 -144.5(6) . . . . ?
Yb1 N5 C34 C35 20.6(10) . . . . ?
N5 C34 C35 C36 -178.6(6) . . . . ?
C39 C34 C35 C36 -54.8(9) . . . . ?
C34 C35 C36 C37 57.1(9) . . . . ?
C35 C36 C37 C38 -57.3(9) . . . . ?
C36 C37 C38 C39 56.5(9) . . . . ?
N5 C34 C39 C38 175.0(6) . . . . ?
C35 C34 C39 C38 52.6(9) . . . . ?
C37 C38 C39 C34 -54.4(10) . . . . ?
C21 N6 C40 C45 -154.8(6) . . . . ?
Yb1 N6 C40 C45 -3.0(9) . . . . ?
C21 N6 C40 C41 82.7(7) . . . . ?
Yb1 N6 C40 C41 -125.5(6) . . . . ?
N6 C40 C41 C42 177.6(6) . . . . ?
C45 C40 C41 C42 55.6(8) . . . . ?
C40 C41 C42 C43 -57.1(8) . . . . ?
C41 C42 C43 C44 56.2(9) . . . . ?
C42 C43 C44 C45 -55.4(9) . . . . ?
N6 C40 C45 C44 -179.0(5) . . . . ?
C41 C40 C45 C44 -54.2(7) . . . . ?
C43 C44 C45 C40 55.1(8) . . . . ?
C21 N7 C46 C51 -99.9(9) . . . . ?
C21 N7 C46 C47 141.3(8) . . . . ?
N7 C46 C47 C48 178.8(8) . . . . ?
C51 C46 C47 C48 58.2(11) . . . . ?
C46 C47 C48 C49 -58.3(12) . . . . ?
C47 C48 C49 C50 58.1(13) . . . . ?
C48 C49 C50 C51 -55.9(12) . . . . ?
N7 C46 C51 C50 -178.9(7) . . . . ?
C47 C46 C51 C50 -59.5(11) . . . . ?
C49 C50 C51 C46 58.5(12) . . . . ?
C21 N8 C52 C57 134.2(7) . . . . ?
Yb1 N8 C52 C57 -78.8(10) . . . . ?
C21 N8 C52 C53 -50.0(10) . . . . ?
Yb1 N8 C52 C53 97.0(9) . . . . ?
C57 C52 C53 C54 -1.3(12) . . . . ?
N8 C52 C53 C54 -177.3(7) . . . . ?
C52 C53 C54 C55 0.5(15) . . . . ?
C53 C54 C55 C56 1.2(17) . . . . ?
C54 C55 C56 C57 -1.9(17) . . . . ?
C53 C52 C57 C56 0.6(12) . . . . ?
N8 C52 C57 C56 176.7(7) . . . . ?
C55 C56 C57 C52 1.0(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_g140314a
_database_code_depnum_ccdc_archive 'CCDC 1409284'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H82 N4 Sm, C7 H8'
_chemical_formula_sum            'C65 H90 N4 Sm'
_chemical_formula_weight         1077.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   20.2426(6)
_cell_length_b                   16.1891(3)
_cell_length_c                   19.2241(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.222(3)
_cell_angle_gamma                90.00
_cell_volume                     5948.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16046
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5830
_reflns_number_gt                5557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0397P)²+5.2455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5830
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.0000 0.258860(9) 0.2500 0.02594(6) Uani 1 2 d S . .
N1 N 0.03265(9) 0.31051(11) 0.13864(9) 0.0292(4) Uani 1 1 d . . .
N2 N 0.11525(9) 0.18945(11) 0.26547(9) 0.0285(4) Uani 1 1 d . . .
C1 C 0.10578(15) 0.43444(17) 0.14242(15) 0.0541(7) Uani 1 1 d . . .
H1A H 0.0685 0.4476 0.0971 0.081 Uiso 1 1 calc R . .
H1B H 0.1495 0.4289 0.1324 0.081 Uiso 1 1 calc R . .
H1C H 0.1099 0.4784 0.1779 0.081 Uiso 1 1 calc R . .
C2 C 0.08913(11) 0.35389(14) 0.17342(12) 0.0335(5) Uani 1 1 d . . .
C3 C 0.13861(12) 0.33171(14) 0.24245(13) 0.0351(5) Uani 1 1 d . . .
H3 H 0.1713(13) 0.3733(16) 0.2614(14) 0.042 Uiso 1 1 d . . .
C4 C 0.15696(12) 0.25441(13) 0.27778(13) 0.0313(5) Uani 1 1 d . . .
C5 C 0.23023(15) 0.24970(16) 0.33450(18) 0.0519(7) Uani 1 1 d . . .
H5A H 0.2267 0.2402 0.3830 0.078 Uiso 1 1 calc R . .
H5B H 0.2547 0.3012 0.3346 0.078 Uiso 1 1 calc R . .
H5C H 0.2558 0.2046 0.3220 0.078 Uiso 1 1 calc R . .
C6 C -0.00356(12) 0.32738(14) 0.06208(11) 0.0328(5) Uani 1 1 d . . .
C7 C -0.06675(12) 0.37132(14) 0.04043(12) 0.0355(5) Uani 1 1 d . . .
C8 C -0.10183(14) 0.38262(16) -0.03488(14) 0.0460(6) Uani 1 1 d . . .
H8 H -0.1441 0.4123 -0.0501 0.055 Uiso 1 1 calc R . .
C9 C -0.07595(15) 0.35129(18) -0.08708(14) 0.0534(7) Uani 1 1 d . . .
H9 H -0.1004 0.3596 -0.1374 0.064 Uiso 1 1 calc R . .
C10 C -0.01444(15) 0.30798(19) -0.06572(14) 0.0530(7) Uani 1 1 d . . .
H10 H 0.0028 0.2864 -0.1018 0.064 Uiso 1 1 calc R . .
C11 C 0.02331(13) 0.29527(17) 0.00873(13) 0.0431(6) Uani 1 1 d . . .
C12 C -0.09798(13) 0.40584(17) 0.09587(14) 0.0452(6) Uani 1 1 d . . .
H12 H -0.0889 0.3636 0.1351 0.054 Uiso 1 1 calc R . .
C13 C -0.0643(2) 0.4822(3) 0.1334(3) 0.122(2) Uani 1 1 d . . .
H13A H -0.0715 0.5264 0.0977 0.184 Uiso 1 1 calc R . .
H13B H -0.0145 0.4726 0.1565 0.184 Uiso 1 1 calc R . .
H13C H -0.0847 0.4974 0.1707 0.184 Uiso 1 1 calc R . .
C14 C -0.17559(16) 0.4158(3) 0.06723(19) 0.0746(10) Uani 1 1 d . . .
H14A H -0.1926 0.4270 0.1079 0.112 Uiso 1 1 calc R . .
H14B H -0.1969 0.3655 0.0425 0.112 Uiso 1 1 calc R . .
H14C H -0.1877 0.4615 0.0327 0.112 Uiso 1 1 calc R . .
C15 C 0.0916(2) 0.24718(19) 0.02802(19) 0.0634(9) Uani 1 1 d . . .
H15 H 0.1070 0.2345 0.0813 0.076 Uiso 1 1 calc R . .
C16 C 0.1487(2) 0.2991(3) 0.0130(3) 0.1078(16) Uani 1 1 d . . .
H16A H 0.1538 0.3510 0.0395 0.162 Uiso 1 1 calc R . .
H16B H 0.1357 0.3100 -0.0394 0.162 Uiso 1 1 calc R . .
H16C H 0.1926 0.2692 0.0294 0.162 Uiso 1 1 calc R . .
C17 C 0.0843(2) 0.1664(2) -0.0136(2) 0.0835(11) Uani 1 1 d . . .
H17A H 0.0476 0.1335 -0.0052 0.125 Uiso 1 1 calc R . .
H17B H 0.1281 0.1364 0.0037 0.125 Uiso 1 1 calc R . .
H17C H 0.0725 0.1776 -0.0658 0.125 Uiso 1 1 calc R . .
C18 C 0.14386(11) 0.11280(13) 0.29977(12) 0.0324(5) Uani 1 1 d . . .
C19 C 0.13969(11) 0.09227(13) 0.36918(12) 0.0338(5) Uani 1 1 d . . .
C20 C 0.16881(13) 0.01819(15) 0.40192(15) 0.0448(6) Uani 1 1 d . . .
H20 H 0.1667 0.0043 0.4486 0.054 Uiso 1 1 calc R . .
C21 C 0.20074(14) -0.03519(16) 0.36705(16) 0.0533(7) Uani 1 1 d . . .
H21 H 0.2218 -0.0840 0.3906 0.064 Uiso 1 1 calc R . .
C22 C 0.20161(14) -0.01652(17) 0.29788(16) 0.0538(7) Uani 1 1 d . . .
H22 H 0.2218 -0.0543 0.2736 0.065 Uiso 1 1 calc R . .
C23 C 0.17340(12) 0.05700(16) 0.26226(14) 0.0430(6) Uani 1 1 d . . .
C24 C 0.10003(12) 0.14570(14) 0.40677(12) 0.0366(5) Uani 1 1 d . . .
H24 H 0.0929 0.2001 0.3820 0.044 Uiso 1 1 calc R . .
C25 C 0.13852(17) 0.16106(19) 0.48839(14) 0.0606(8) Uani 1 1 d . . .
H25A H 0.1460 0.1089 0.5147 0.091 Uiso 1 1 calc R . .
H25B H 0.1107 0.1972 0.5080 0.091 Uiso 1 1 calc R . .
H25C H 0.1833 0.1868 0.4944 0.091 Uiso 1 1 calc R . .
C26 C 0.02805(15) 0.10833(19) 0.39370(19) 0.0619(8) Uani 1 1 d . . .
H26A H 0.0048 0.1005 0.3413 0.093 Uiso 1 1 calc R . .
H26B H 0.0004 0.1452 0.4129 0.093 Uiso 1 1 calc R . .
H26C H 0.0329 0.0554 0.4186 0.093 Uiso 1 1 calc R . .
C27 C 0.17413(16) 0.07494(19) 0.18525(16) 0.0587(8) Uani 1 1 d . . .
H27 H 0.1413 0.1212 0.1653 0.070 Uiso 1 1 calc R . .
C28 C 0.1492(2) 0.0015(3) 0.13394(19) 0.0896(12) Uani 1 1 d . . .
H28A H 0.1836 -0.0424 0.1484 0.134 Uiso 1 1 calc R . .
H28B H 0.1432 0.0183 0.0838 0.134 Uiso 1 1 calc R . .
H28C H 0.1049 -0.0181 0.1369 0.134 Uiso 1 1 calc R . .
C29 C 0.2464(2) 0.1023(3) 0.1859(2) 0.1013(14) Uani 1 1 d . . .
H29A H 0.2807 0.0610 0.2107 0.152 Uiso 1 1 calc R . .
H29B H 0.2583 0.1546 0.2117 0.152 Uiso 1 1 calc R . .
H29C H 0.2461 0.1089 0.1356 0.152 Uiso 1 1 calc R . .
C30 C 1.0000 0.3321(5) 0.7500 0.099(2) Uani 1 2 d S . .
H30 H 1.0000 0.3902 0.7500 0.118 Uiso 1 2 calc SR . .
C31 C 0.9366(2) 0.2939(3) 0.7282(2) 0.0872(12) Uani 1 1 d . . .
H31 H 0.8946 0.3239 0.7133 0.105 Uiso 1 1 calc R . .
C32 C 0.9374(2) 0.2119(3) 0.7292(2) 0.0835(11) Uani 1 1 d . . .
H32 H 0.8944 0.1837 0.7154 0.100 Uiso 1 1 calc R . .
C33 C 1.0000 0.1648(3) 0.7500 0.0838(16) Uani 1 2 d S . .
C34 C 1.0000 0.0773(5) 0.7500 0.163(4) Uani 1 2 d S . .
H34A H 1.0465 0.0573 0.7775 0.245 Uiso 0.50 1 d PR . .
H34B H 0.9867 0.0573 0.6997 0.245 Uiso 0.50 1 d PR . .
H34C H 0.9668 0.0573 0.7728 0.245 Uiso 0.50 1 d PR . .


_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 N2 2.5173(17) 2 ?
Sm1 N2 2.5173(16) . ?
Sm1 N1 2.5790(16) 2 ?
Sm1 N1 2.5790(16) . ?
Sm1 C4 3.044(2) 2 ?
Sm1 C4 3.044(2) . ?
N1 C2 1.321(3) . ?
N1 C6 1.438(3) . ?
N2 C4 1.320(3) . ?
N2 C18 1.435(3) . ?
C1 C2 1.517(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.420(3) . ?
C3 C4 1.414(3) . ?
C3 H3 0.93(3) . ?
C4 C5 1.526(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.402(3) . ?
C6 C11 1.409(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.514(3) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9400 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.398(3) . ?
C10 H10 0.9400 . ?
C11 C15 1.522(4) . ?
C12 C13 1.479(5) . ?
C12 C14 1.493(4) . ?
C12 H12 0.9900 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C17 1.515(5) . ?
C15 C16 1.532(6) . ?
C15 H15 0.9900 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.404(3) . ?
C18 C23 1.406(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.516(3) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.398(4) . ?
C22 H22 0.9400 . ?
C23 C27 1.513(4) . ?
C24 C26 1.520(4) . ?
C24 C25 1.525(3) . ?
C24 H24 0.9900 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.520(5) . ?
C27 C29 1.525(5) . ?
C27 H27 0.9900 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.360(6) . ?
C30 C31 1.360(6) 2_756 ?
C30 H30 0.9400 . ?
C31 C32 1.327(7) . ?
C31 H31 0.9400 . ?
C32 C33 1.419(5) . ?
C32 H32 0.9400 . ?
C33 C34 1.417(9) . ?
C33 C32 1.419(5) 2_756 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sm1 N2 126.98(8) 2 . ?
N2 Sm1 N1 76.23(5) 2 2 ?
N2 Sm1 N1 121.84(5) . 2 ?
N2 Sm1 N1 121.84(5) 2 . ?
N2 Sm1 N1 76.23(5) . . ?
N1 Sm1 N1 142.17(8) 2 . ?
N2 Sm1 C4 25.26(5) 2 2 ?
N2 Sm1 C4 152.04(6) . 2 ?
N1 Sm1 C4 67.38(6) 2 2 ?
N1 Sm1 C4 113.58(6) . 2 ?
N2 Sm1 C4 152.04(6) 2 . ?
N2 Sm1 C4 25.26(5) . . ?
N1 Sm1 C4 113.58(6) 2 . ?
N1 Sm1 C4 67.38(6) . . ?
C4 Sm1 C4 177.29(8) 2 . ?
C2 N1 C6 118.81(17) . . ?
C2 N1 Sm1 99.66(12) . . ?
C6 N1 Sm1 136.69(13) . . ?
C4 N2 C18 117.97(18) . . ?
C4 N2 Sm1 100.29(13) . . ?
C18 N2 Sm1 131.18(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.4(2) . . ?
N1 C2 C1 121.7(2) . . ?
C3 C2 C1 113.9(2) . . ?
C4 C3 C2 131.7(2) . . ?
C4 C3 H3 114.3(16) . . ?
C2 C3 H3 112.1(16) . . ?
N2 C4 C3 124.6(2) . . ?
N2 C4 C5 120.1(2) . . ?
C3 C4 C5 115.3(2) . . ?
N2 C4 Sm1 54.45(11) . . ?
C3 C4 Sm1 78.51(13) . . ?
C5 C4 Sm1 147.04(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.3(2) . . ?
C7 C6 N1 120.54(19) . . ?
C11 C6 N1 119.1(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 119.5(2) . . ?
C6 C7 C12 122.0(2) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.6(2) . . ?
C10 C11 C15 118.1(2) . . ?
C6 C11 C15 123.3(2) . . ?
C13 C12 C14 110.5(3) . . ?
C13 C12 C7 114.8(3) . . ?
C14 C12 C7 114.4(2) . . ?
C13 C12 H12 105.4 . . ?
C14 C12 H12 105.4 . . ?
C7 C12 H12 105.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C11 113.0(3) . . ?
C17 C15 C16 108.8(3) . . ?
C11 C15 C16 110.7(3) . . ?
C17 C15 H15 108.0 . . ?
C11 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.3(2) . . ?
C19 C18 N2 120.00(19) . . ?
C23 C18 N2 119.7(2) . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 C24 119.2(2) . . ?
C18 C19 C24 121.66(19) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 122.0(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 118.0(2) . . ?
C22 C23 C27 120.6(2) . . ?
C18 C23 C27 121.4(2) . . ?
C19 C24 C26 108.9(2) . . ?
C19 C24 C25 114.4(2) . . ?
C26 C24 C25 111.8(2) . . ?
C19 C24 H24 107.1 . . ?
C26 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 112.1(3) . . ?
C23 C27 C29 111.5(3) . . ?
C28 C27 C29 110.2(3) . . ?
C23 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
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 . . ?
C31 C30 C31 125.8(8) . 2_756 ?
C31 C30 H30 117.1 . . ?
C31 C30 H30 117.1 2_756 . ?
C32 C31 C30 116.5(5) . . ?
C32 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
C31 C32 C33 123.1(4) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 122.5(3) . 2_756 ?
C34 C33 C32 122.5(3) . . ?
C32 C33 C32 115.0(6) 2_756 . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
N2 Sm1 N1 C2 169.25(12) 2 . . . ?
N2 Sm1 N1 C2 -65.53(13) . . . . ?
N1 Sm1 N1 C2 59.21(13) 2 . . . ?
C4 Sm1 N1 C2 142.19(13) 2 . . . ?
C4 Sm1 N1 C2 -40.57(13) . . . . ?
N2 Sm1 N1 C6 16.0(2) 2 . . . ?
N2 Sm1 N1 C6 141.2(2) . . . . ?
N1 Sm1 N1 C6 -94.1(2) 2 . . . ?
C4 Sm1 N1 C6 -11.1(2) 2 . . . ?
C4 Sm1 N1 C6 166.2(2) . . . . ?
N2 Sm1 N2 C4 -174.42(14) 2 . . . ?
N1 Sm1 N2 C4 -77.72(14) 2 . . . ?
N1 Sm1 N2 C4 65.89(13) . . . . ?
C4 Sm1 N2 C4 -179.50(2) 2 . . . ?
N2 Sm1 N2 C18 -32.03(16) 2 . . . ?
N1 Sm1 N2 C18 64.67(18) 2 . . . ?
N1 Sm1 N2 C18 -151.72(18) . . . . ?
C4 Sm1 N2 C18 -37.1(2) 2 . . . ?
C4 Sm1 N2 C18 142.4(2) . . . . ?
C6 N1 C2 C3 -164.6(2) . . . . ?
Sm1 N1 C2 C3 36.0(2) . . . . ?
C6 N1 C2 C1 16.7(3) . . . . ?
Sm1 N1 C2 C1 -142.7(2) . . . . ?
N1 C2 C3 C4 25.3(4) . . . . ?
C1 C2 C3 C4 -155.9(3) . . . . ?
C18 N2 C4 C3 173.5(2) . . . . ?
Sm1 N2 C4 C3 -37.8(2) . . . . ?
C18 N2 C4 C5 -7.6(3) . . . . ?
Sm1 N2 C4 C5 141.0(2) . . . . ?
C18 N2 C4 Sm1 -148.7(2) . . . . ?
C2 C3 C4 N2 -25.2(4) . . . . ?
C2 C3 C4 C5 155.9(3) . . . . ?
C2 C3 C4 Sm1 -55.8(2) . . . . ?
N2 Sm1 C4 N2 9.5(2) 2 . . . ?
N1 Sm1 C4 N2 115.08(13) 2 . . . ?
N1 Sm1 C4 N2 -106.18(14) . . . . ?
C4 Sm1 C4 N2 4.99(13) 2 . . . ?
N2 Sm1 C4 C3 158.51(13) 2 . . . ?
N2 Sm1 C4 C3 149.0(2) . . . . ?
N1 Sm1 C4 C3 -95.94(14) 2 . . . ?
N1 Sm1 C4 C3 42.80(13) . . . . ?
C4 Sm1 C4 C3 153.97(13) 2 . . . ?
N2 Sm1 C4 C5 -82.3(3) 2 . . . ?
N2 Sm1 C4 C5 -91.8(3) . . . . ?
N1 Sm1 C4 C5 23.3(3) 2 . . . ?
N1 Sm1 C4 C5 162.0(3) . . . . ?
C4 Sm1 C4 C5 -86.8(3) 2 . . . ?
C2 N1 C6 C7 -104.5(2) . . . . ?
Sm1 N1 C6 C7 45.1(3) . . . . ?
C2 N1 C6 C11 78.9(3) . . . . ?
Sm1 N1 C6 C11 -131.5(2) . . . . ?
C11 C6 C7 C8 -0.3(3) . . . . ?
N1 C6 C7 C8 -176.8(2) . . . . ?
C11 C6 C7 C12 179.1(2) . . . . ?
N1 C6 C7 C12 2.6(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C12 C7 C8 C9 -179.0(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C6 0.6(4) . . . . ?
C9 C10 C11 C15 -179.4(3) . . . . ?
C7 C6 C11 C10 -0.2(4) . . . . ?
N1 C6 C11 C10 176.4(2) . . . . ?
C7 C6 C11 C15 179.8(2) . . . . ?
N1 C6 C11 C15 -3.6(4) . . . . ?
C8 C7 C12 C13 -103.5(4) . . . . ?
C6 C7 C12 C13 77.0(4) . . . . ?
C8 C7 C12 C14 25.7(4) . . . . ?
C6 C7 C12 C14 -153.7(3) . . . . ?
C10 C11 C15 C17 -49.9(4) . . . . ?
C6 C11 C15 C17 130.0(3) . . . . ?
C10 C11 C15 C16 72.4(4) . . . . ?
C6 C11 C15 C16 -107.6(3) . . . . ?
C4 N2 C18 C19 91.4(3) . . . . ?
Sm1 N2 C18 C19 -45.8(3) . . . . ?
C4 N2 C18 C23 -91.2(3) . . . . ?
Sm1 N2 C18 C23 131.60(19) . . . . ?
C23 C18 C19 C20 3.7(3) . . . . ?
N2 C18 C19 C20 -179.0(2) . . . . ?
C23 C18 C19 C24 -172.0(2) . . . . ?
N2 C18 C19 C24 5.3(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C24 C19 C20 C21 175.1(2) . . . . ?
C19 C20 C21 C22 -2.4(4) . . . . ?
C20 C21 C22 C23 2.6(4) . . . . ?
C21 C22 C23 C18 0.4(4) . . . . ?
C21 C22 C23 C27 -178.9(3) . . . . ?
C19 C18 C23 C22 -3.5(4) . . . . ?
N2 C18 C23 C22 179.1(2) . . . . ?
C19 C18 C23 C27 175.8(2) . . . . ?
N2 C18 C23 C27 -1.6(4) . . . . ?
C20 C19 C24 C26 -77.0(3) . . . . ?
C18 C19 C24 C26 98.7(3) . . . . ?
C20 C19 C24 C25 48.9(3) . . . . ?
C18 C19 C24 C25 -135.4(2) . . . . ?
C22 C23 C27 C28 47.0(4) . . . . ?
C18 C23 C27 C28 -132.3(3) . . . . ?
C22 C23 C27 C29 -77.1(4) . . . . ?
C18 C23 C27 C29 103.6(3) . . . . ?
C31 C30 C31 C32 0.7(2) 2_756 . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C31 C32 C33 C34 -179.3(2) . . . . ?
C31 C32 C33 C32 0.7(2) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.068
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_e:\1\s130506a\shelxl
_database_code_depnum_ccdc_archive 'CCDC 1409285'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 N4 O Yb, C4 H8 O'
_chemical_formula_sum            'C46 H58 N4 O2 Yb'
_chemical_formula_weight         872.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.149(2)
_cell_length_b                   21.676(4)
_cell_length_c                   16.550(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.252(6)
_cell_angle_gamma                90.00
_cell_volume                     4351.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15808
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.60
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792.0
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_T_max  0.5546
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24012
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9839
_reflns_number_gt                6853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+7.2901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9839
_refine_ls_number_parameters     487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.26706(2) 0.190235(13) 0.691020(17) 0.05115(11) Uani 1 1 d . . .
O1 O 0.3165(5) 0.1599(3) 0.8270(3) 0.0827(16) Uani 1 1 d . . .
O2 O 0.353(2) -0.0062(9) 0.1112(10) 0.292(9) Uani 1 1 d . . .
N1 N 0.4164(4) 0.2648(3) 0.7031(3) 0.0568(14) Uani 1 1 d . . .
N2 N 0.1810(4) 0.2848(2) 0.6533(3) 0.0549(14) Uani 1 1 d . . .
N3 N 0.1217(5) 0.1121(3) 0.6875(3) 0.0593(14) Uani 1 1 d . . .
N4 N 0.3001(5) 0.1323(3) 0.5733(4) 0.0631(15) Uani 1 1 d . . .
C1 C 0.5374(6) 0.3406(4) 0.6414(6) 0.089(3) Uani 1 1 d . . .
H1A H 0.5640 0.3588 0.6924 0.133 Uiso 1 1 calc R . .
H1B H 0.5305 0.3724 0.6002 0.133 Uiso 1 1 calc R . .
H1C H 0.5891 0.3094 0.6253 0.133 Uiso 1 1 calc R . .
C2 C 0.4255(6) 0.3110(3) 0.6514(5) 0.0581(17) Uani 1 1 d . . .
C3 C 0.3376(6) 0.3373(3) 0.6047(4) 0.0598(18) Uani 1 1 d . . .
H3 H 0.3577 0.3636 0.5628 0.072 Uiso 1 1 calc R . .
C4 C 0.2243(6) 0.3297(3) 0.6117(4) 0.0587(17) Uani 1 1 d . . .
C5 C 0.1499(6) 0.3767(4) 0.5685(5) 0.078(2) Uani 1 1 d . . .
H5A H 0.0974 0.3556 0.5318 0.117 Uiso 1 1 calc R . .
H5B H 0.1940 0.4047 0.5381 0.117 Uiso 1 1 calc R . .
H5C H 0.1105 0.3998 0.6079 0.117 Uiso 1 1 calc R . .
C6 C 0.5080(6) 0.2489(3) 0.7568(5) 0.0611(18) Uani 1 1 d . . .
C7 C 0.5266(7) 0.2801(4) 0.8295(6) 0.078(2) Uani 1 1 d . . .
C8 C 0.6101(8) 0.2603(5) 0.8836(6) 0.093(3) Uani 1 1 d . . .
H8 H 0.6219 0.2811 0.9332 0.111 Uiso 1 1 calc R . .
C9 C 0.6761(7) 0.2113(6) 0.8669(7) 0.103(4) Uani 1 1 d . . .
H9 H 0.7324 0.1985 0.9044 0.123 Uiso 1 1 calc R . .
C10 C 0.6586(8) 0.1813(4) 0.7945(7) 0.095(3) Uani 1 1 d . . .
H10 H 0.7040 0.1480 0.7819 0.114 Uiso 1 1 calc R . .
C11 C 0.5746(6) 0.1996(4) 0.7400(5) 0.076(2) Uani 1 1 d . . .
H11 H 0.5628 0.1782 0.6909 0.091 Uiso 1 1 calc R . .
C12 C 0.4583(9) 0.3332(5) 0.8507(6) 0.116(4) Uani 1 1 d . . .
H12A H 0.4751 0.3681 0.8168 0.175 Uiso 1 1 calc R . .
H12B H 0.4739 0.3439 0.9071 0.175 Uiso 1 1 calc R . .
H12C H 0.3810 0.3225 0.8420 0.175 Uiso 1 1 calc R . .
C13 C 0.0651(6) 0.2866(4) 0.6698(6) 0.070(2) Uani 1 1 d . . .
C14 C 0.0317(9) 0.3205(5) 0.7358(7) 0.096(3) Uani 1 1 d . . .
C15 C -0.0784(11) 0.3147(6) 0.7522(10) 0.148(6) Uani 1 1 d . . .
H15 H -0.1048 0.3367 0.7961 0.177 Uiso 1 1 calc R . .
C16 C -0.1480(17) 0.2795(10) 0.7084(14) 0.183(12) Uani 1 1 d . . .
H16 H -0.2205 0.2759 0.7249 0.220 Uiso 1 1 calc R . .
C17 C -0.1216(14) 0.2484(10) 0.6412(13) 0.180(10) Uani 1 1 d . . .
H17 H -0.1745 0.2266 0.6089 0.216 Uiso 1 1 calc R . .
C18 C -0.0074(8) 0.2509(5) 0.6225(7) 0.106(3) Uani 1 1 d . . .
H18 H 0.0177 0.2284 0.5786 0.128 Uiso 1 1 calc R . .
C19 C 0.1101(11) 0.3576(6) 0.7852(7) 0.138(5) Uani 1 1 d . . .
H19A H 0.1771 0.3341 0.7967 0.207 Uiso 1 1 calc R . .
H19B H 0.0780 0.3685 0.8356 0.207 Uiso 1 1 calc R . .
H19C H 0.1272 0.3949 0.7561 0.207 Uiso 1 1 calc R . .
C20 C -0.0430(7) 0.0615(5) 0.6233(5) 0.100(3) Uani 1 1 d . . .
H20A H -0.0397 0.0260 0.6590 0.150 Uiso 1 1 calc R . .
H20B H -0.0691 0.0488 0.5694 0.150 Uiso 1 1 calc R . .
H20C H -0.0931 0.0919 0.6436 0.150 Uiso 1 1 calc R . .
C21 C 0.0731(6) 0.0900(3) 0.6200(4) 0.0628(19) Uani 1 1 d . . .
C22 C 0.1163(6) 0.0911(4) 0.5445(4) 0.070(2) Uani 1 1 d . . .
H22 H 0.0669 0.0804 0.5010 0.084 Uiso 1 1 calc R . .
C23 C 0.2228(7) 0.1058(3) 0.5236(4) 0.0651(19) Uani 1 1 d . . .
C24 C 0.2530(7) 0.0882(4) 0.4380(4) 0.086(3) Uani 1 1 d . . .
H24A H 0.2759 0.1248 0.4097 0.129 Uiso 1 1 calc R . .
H24B H 0.1894 0.0701 0.4089 0.129 Uiso 1 1 calc R . .
H24C H 0.3130 0.0586 0.4411 0.129 Uiso 1 1 calc R . .
C25 C 0.0787(6) 0.0977(3) 0.7639(4) 0.0600(18) Uani 1 1 d . . .
C26 C 0.1036(6) 0.0410(3) 0.8000(4) 0.067(2) Uani 1 1 d . . .
C27 C 0.0678(8) 0.0306(4) 0.8766(5) 0.089(3) Uani 1 1 d . . .
H27 H 0.0828 -0.0076 0.9017 0.107 Uiso 1 1 calc R . .
C28 C 0.0115(8) 0.0740(5) 0.9167(5) 0.091(3) Uani 1 1 d . . .
H28 H -0.0094 0.0657 0.9695 0.109 Uiso 1 1 calc R . .
C29 C -0.0154(7) 0.1297(5) 0.8818(6) 0.089(3) Uani 1 1 d . . .
H29 H -0.0578 0.1586 0.9086 0.107 Uiso 1 1 calc R . .
C30 C 0.0218(6) 0.1423(4) 0.8050(5) 0.075(2) Uani 1 1 d . . .
H30 H 0.0083 0.1811 0.7811 0.090 Uiso 1 1 calc R . .
C31 C 0.1671(9) -0.0082(4) 0.7577(6) 0.109(3) Uani 1 1 d . . .
H31A H 0.1221 -0.0243 0.7122 0.163 Uiso 1 1 calc R . .
H31B H 0.1858 -0.0414 0.7953 0.163 Uiso 1 1 calc R . .
H31C H 0.2341 0.0095 0.7385 0.163 Uiso 1 1 calc R . .
C32 C 0.4121(6) 0.1368(4) 0.5501(4) 0.066(2) Uani 1 1 d . . .
C33 C 0.4849(7) 0.0890(4) 0.5681(5) 0.079(2) Uani 1 1 d . . .
C34 C 0.5939(8) 0.0980(6) 0.5500(6) 0.105(3) Uani 1 1 d . . .
H34 H 0.6459 0.0666 0.5615 0.126 Uiso 1 1 calc R . .
C35 C 0.6274(9) 0.1528(7) 0.5150(7) 0.116(4) Uani 1 1 d . . .
H35 H 0.7017 0.1581 0.5034 0.139 Uiso 1 1 calc R . .
C36 C 0.5549(10) 0.1980(6) 0.4977(7) 0.111(4) Uani 1 1 d . . .
H36 H 0.5787 0.2347 0.4740 0.133 Uiso 1 1 calc R . .
C37 C 0.4460(8) 0.1912(4) 0.5142(5) 0.083(3) Uani 1 1 d . . .
H37 H 0.3950 0.2229 0.5015 0.100 Uiso 1 1 calc R . .
C38 C 0.4476(9) 0.0317(4) 0.6065(6) 0.108(3) Uani 1 1 d . . .
H38A H 0.4419 0.0386 0.6640 0.162 Uiso 1 1 calc R . .
H38B H 0.5004 -0.0010 0.5983 0.162 Uiso 1 1 calc R . .
H38C H 0.3761 0.0199 0.5823 0.162 Uiso 1 1 calc R . .
C39 C 0.2870(12) 0.1895(5) 0.9004(7) 0.130(4) Uani 1 1 d . . .
H39A H 0.2078 0.1983 0.8988 0.155 Uiso 1 1 calc R . .
H39B H 0.3278 0.2282 0.9090 0.155 Uiso 1 1 calc R . .
C40 C 0.3174(15) 0.1450(8) 0.9645(7) 0.183(7) Uani 1 1 d . . .
H40A H 0.2512 0.1317 0.9909 0.220 Uiso 1 1 calc R . .
H40B H 0.3677 0.1643 1.0053 0.220 Uiso 1 1 calc R . .
C41 C 0.3714(13) 0.0910(8) 0.9290(8) 0.164(6) Uani 1 1 d . . .
H41A H 0.4436 0.0833 0.9566 0.197 Uiso 1 1 calc R . .
H41B H 0.3258 0.0539 0.9329 0.197 Uiso 1 1 calc R . .
C42 C 0.3826(9) 0.1074(5) 0.8476(7) 0.122(4) Uani 1 1 d . . .
H42A H 0.3599 0.0728 0.8125 0.147 Uiso 1 1 calc R . .
H42B H 0.4600 0.1167 0.8391 0.147 Uiso 1 1 calc R . .
C43 C 0.3957(16) 0.0144(14) 0.1757(18) 0.298(18) Uani 1 1 d . . .
H43A H 0.4057 0.0590 0.1703 0.358 Uiso 1 1 calc R . .
H43B H 0.4688 -0.0042 0.1854 0.358 Uiso 1 1 calc R . .
C44 C 0.335(2) 0.0031(10) 0.2411(11) 0.244(12) Uani 1 1 d D . .
H44A H 0.3439 -0.0394 0.2607 0.292 Uiso 1 1 calc R . .
H44B H 0.3526 0.0319 0.2855 0.292 Uiso 1 1 calc R . .
C45 C 0.2263(16) 0.0136(12) 0.2046(13) 0.251(12) Uani 1 1 d D . .
H45A H 0.1932 0.0510 0.2260 0.302 Uiso 1 1 calc R . .
H45B H 0.1775 -0.0216 0.2128 0.302 Uiso 1 1 calc R . .
C46 C 0.2471(13) 0.0202(15) 0.1267(17) 0.293(15) Uani 1 1 d . . .
H46A H 0.2467 0.0641 0.1126 0.351 Uiso 1 1 calc R . .
H46B H 0.1892 -0.0004 0.0929 0.351 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N2 2.368(5) . ?
Yb1 N4 2.372(6) . ?
Yb1 O1 2.388(5) . ?
Yb1 N1 2.429(5) . ?
Yb1 N3 2.445(6) . ?
O1 C42 1.423(11) . ?
O1 C39 1.437(11) . ?
O2 C43 1.24(2) . ?
O2 C46 1.44(2) . ?
N1 C2 1.326(8) . ?
N1 C6 1.427(8) . ?
N2 C4 1.319(8) . ?
N2 C13 1.450(9) . ?
N3 C21 1.324(8) . ?
N3 C25 1.430(8) . ?
N4 C23 1.342(9) . ?
N4 C32 1.438(8) . ?
C1 C2 1.520(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.403(9) . ?
C3 C4 1.398(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.514(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C11 1.379(10) . ?
C6 C7 1.388(10) . ?
C7 C8 1.382(11) . ?
C7 C12 1.472(12) . ?
C8 C9 1.368(13) . ?
C8 H8 0.9400 . ?
C9 C10 1.369(14) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(12) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C18 1.381(12) . ?
C13 C14 1.396(13) . ?
C14 C15 1.386(14) . ?
C14 C19 1.461(14) . ?
C15 C16 1.32(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.35(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.440(18) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.543(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.383(9) . ?
C22 C23 1.394(10) . ?
C22 H22 0.9400 . ?
C23 C24 1.532(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C30 1.387(10) . ?
C25 C26 1.392(10) . ?
C26 C27 1.382(10) . ?
C26 C31 1.511(10) . ?
C27 C28 1.358(12) . ?
C27 H27 0.9400 . ?
C28 C29 1.370(12) . ?
C28 H28 0.9400 . ?
C29 C30 1.400(11) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 C33 1.384(11) . ?
C32 C37 1.393(10) . ?
C33 C34 1.388(12) . ?
C33 C38 1.478(12) . ?
C34 C35 1.393(15) . ?
C34 H34 0.9400 . ?
C35 C36 1.337(15) . ?
C35 H35 0.9400 . ?
C36 C37 1.375(12) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.464(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.479(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.408(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.37(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.436(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.33(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 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
N2 Yb1 N4 109.6(2) . . ?
N2 Yb1 O1 124.7(2) . . ?
N4 Yb1 O1 125.7(2) . . ?
N2 Yb1 N1 76.25(19) . . ?
N4 Yb1 N1 105.05(19) . . ?
O1 Yb1 N1 87.65(19) . . ?
N2 Yb1 N3 106.62(19) . . ?
N4 Yb1 N3 76.65(19) . . ?
O1 Yb1 N3 88.52(19) . . ?
N1 Yb1 N3 176.10(19) . . ?
C42 O1 C39 108.5(8) . . ?
C42 O1 Yb1 123.7(6) . . ?
C39 O1 Yb1 127.8(7) . . ?
C43 O2 C46 92.2(19) . . ?
C2 N1 C6 119.6(6) . . ?
C2 N1 Yb1 122.6(5) . . ?
C6 N1 Yb1 116.3(4) . . ?
C4 N2 C13 119.8(6) . . ?
C4 N2 Yb1 126.4(5) . . ?
C13 N2 Yb1 113.2(4) . . ?
C21 N3 C25 120.0(6) . . ?
C21 N3 Yb1 123.9(4) . . ?
C25 N3 Yb1 115.5(4) . . ?
C23 N4 C32 120.4(6) . . ?
C23 N4 Yb1 125.8(5) . . ?
C32 N4 Yb1 112.9(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 125.0(6) . . ?
N1 C2 C1 119.8(7) . . ?
C3 C2 C1 115.2(7) . . ?
C4 C3 C2 129.0(7) . . ?
C4 C3 H3 115.5 . . ?
C2 C3 H3 115.5 . . ?
N2 C4 C3 123.6(7) . . ?
N2 C4 C5 119.9(6) . . ?
C3 C4 C5 116.5(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.0(8) . . ?
C11 C6 N1 120.5(7) . . ?
C7 C6 N1 120.4(7) . . ?
C8 C7 C6 119.2(9) . . ?
C8 C7 C12 119.4(9) . . ?
C6 C7 C12 121.3(8) . . ?
C9 C8 C7 121.8(10) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 118.8(9) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C11 120.5(9) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.7(9) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 122.2(9) . . ?
C18 C13 N2 118.2(9) . . ?
C14 C13 N2 119.3(8) . . ?
C15 C14 C13 115.7(13) . . ?
C15 C14 C19 123.1(13) . . ?
C13 C14 C19 121.2(9) . . ?
C16 C15 C14 122.6(17) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 124(2) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
C16 C17 C18 116(2) . . ?
C16 C17 H17 122.2 . . ?
C18 C17 H17 122.2 . . ?
C13 C18 C17 119.4(14) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 125.7(7) . . ?
N3 C21 C20 118.6(6) . . ?
C22 C21 C20 115.7(7) . . ?
C21 C22 C23 129.3(7) . . ?
C21 C22 H22 115.4 . . ?
C23 C22 H22 115.4 . . ?
N4 C23 C22 124.9(7) . . ?
N4 C23 C24 118.5(7) . . ?
C22 C23 C24 116.6(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.5(7) . . ?
C30 C25 N3 119.9(7) . . ?
C26 C25 N3 119.3(7) . . ?
C27 C26 C25 117.7(8) . . ?
C27 C26 C31 120.3(8) . . ?
C25 C26 C31 122.0(7) . . ?
C28 C27 C26 122.0(8) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 118.3(9) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C25 C30 C29 120.3(8) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.7(8) . . ?
C33 C32 N4 119.6(7) . . ?
C37 C32 N4 118.6(7) . . ?
C32 C33 C34 117.1(9) . . ?
C32 C33 C38 121.0(8) . . ?
C34 C33 C38 122.0(9) . . ?
C33 C34 C35 120.9(10) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 120.6(10) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.6(11) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 119.1(9) . . ?
C36 C37 H37 120.5 . . ?
C32 C37 H37 120.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C40 104.7(10) . . ?
O1 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
O1 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C39 C40 C41 109.5(11) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 104.3(12) . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 O1 110.4(11) . . ?
C41 C42 H42A 109.6 . . ?
O1 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
O1 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
O2 C43 C44 113(2) . . ?
O2 C43 H43A 109.0 . . ?
C44 C43 H43A 108.9 . . ?
O2 C43 H43B 108.9 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 99.4(17) . . ?
C45 C44 H44A 111.9 . . ?
C43 C44 H44A 111.9 . . ?
C45 C44 H44B 111.8 . . ?
C43 C44 H44B 111.9 . . ?
H44A C44 H44B 109.6 . . ?
C44 C45 C46 101.8(16) . . ?
C44 C45 H45A 111.5 . . ?
C46 C45 H45A 111.3 . . ?
C44 C45 H45B 111.4 . . ?
C46 C45 H45B 111.4 . . ?
H45A C45 H45B 109.3 . . ?
C45 C46 O2 110.5(17) . . ?
C45 C46 H46A 109.6 . . ?
O2 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
O2 C46 H46B 109.4 . . ?
H46A C46 H46B 108.1 . . ?

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
N2 Yb1 O1 C42 -170.2(7) . . . . ?
N4 Yb1 O1 C42 8.1(8) . . . . ?
N1 Yb1 O1 C42 -98.7(7) . . . . ?
N3 Yb1 O1 C42 80.5(7) . . . . ?
N2 Yb1 O1 C39 9.8(8) . . . . ?
N4 Yb1 O1 C39 -171.9(7) . . . . ?
N1 Yb1 O1 C39 81.2(8) . . . . ?
N3 Yb1 O1 C39 -99.5(8) . . . . ?
N2 Yb1 N1 C2 -38.1(5) . . . . ?
N4 Yb1 N1 C2 68.8(5) . . . . ?
O1 Yb1 N1 C2 -164.8(5) . . . . ?
N3 Yb1 N1 C2 -176(2) . . . . ?
N2 Yb1 N1 C6 156.0(5) . . . . ?
N4 Yb1 N1 C6 -97.1(5) . . . . ?
O1 Yb1 N1 C6 29.3(5) . . . . ?
N3 Yb1 N1 C6 18(3) . . . . ?
N4 Yb1 N2 C4 -64.4(6) . . . . ?
O1 Yb1 N2 C4 114.1(6) . . . . ?
N1 Yb1 N2 C4 36.9(5) . . . . ?
N3 Yb1 N2 C4 -145.8(5) . . . . ?
N4 Yb1 N2 C13 106.7(5) . . . . ?
O1 Yb1 N2 C13 -74.8(6) . . . . ?
N1 Yb1 N2 C13 -152.0(5) . . . . ?
N3 Yb1 N2 C13 25.3(5) . . . . ?
N2 Yb1 N3 C21 72.6(6) . . . . ?
N4 Yb1 N3 C21 -34.2(6) . . . . ?
O1 Yb1 N3 C21 -161.4(6) . . . . ?
N1 Yb1 N3 C21 -150(2) . . . . ?
N2 Yb1 N3 C25 -98.0(5) . . . . ?
N4 Yb1 N3 C25 155.3(5) . . . . ?
O1 Yb1 N3 C25 28.0(5) . . . . ?
N1 Yb1 N3 C25 39(3) . . . . ?
N2 Yb1 N4 C23 -69.3(6) . . . . ?
O1 Yb1 N4 C23 112.1(6) . . . . ?
N1 Yb1 N4 C23 -149.8(6) . . . . ?
N3 Yb1 N4 C23 33.8(6) . . . . ?
N2 Yb1 N4 C32 99.9(5) . . . . ?
O1 Yb1 N4 C32 -78.6(5) . . . . ?
N1 Yb1 N4 C32 19.5(5) . . . . ?
N3 Yb1 N4 C32 -156.9(5) . . . . ?
C6 N1 C2 C3 -169.6(7) . . . . ?
Yb1 N1 C2 C3 25.0(9) . . . . ?
C6 N1 C2 C1 8.7(10) . . . . ?
Yb1 N1 C2 C1 -156.8(6) . . . . ?
N1 C2 C3 C4 12.7(12) . . . . ?
C1 C2 C3 C4 -165.6(8) . . . . ?
C13 N2 C4 C3 168.8(7) . . . . ?
Yb1 N2 C4 C3 -20.7(10) . . . . ?
C13 N2 C4 C5 -11.1(10) . . . . ?
Yb1 N2 C4 C5 159.5(5) . . . . ?
C2 C3 C4 N2 -16.1(12) . . . . ?
C2 C3 C4 C5 163.7(7) . . . . ?
C2 N1 C6 C11 -100.3(8) . . . . ?
Yb1 N1 C6 C11 66.1(8) . . . . ?
C2 N1 C6 C7 84.4(9) . . . . ?
Yb1 N1 C6 C7 -109.3(7) . . . . ?
C11 C6 C7 C8 -1.0(12) . . . . ?
N1 C6 C7 C8 174.4(7) . . . . ?
C11 C6 C7 C12 179.9(9) . . . . ?
N1 C6 C7 C12 -4.7(12) . . . . ?
C6 C7 C8 C9 1.0(14) . . . . ?
C12 C7 C8 C9 -179.9(9) . . . . ?
C7 C8 C9 C10 0.0(15) . . . . ?
C8 C9 C10 C11 -1.0(15) . . . . ?
C7 C6 C11 C10 0.1(12) . . . . ?
N1 C6 C11 C10 -175.3(7) . . . . ?
C9 C10 C11 C6 1.0(14) . . . . ?
C4 N2 C13 C18 100.8(8) . . . . ?
Yb1 N2 C13 C18 -70.9(8) . . . . ?
C4 N2 C13 C14 -83.9(9) . . . . ?
Yb1 N2 C13 C14 104.4(7) . . . . ?
C18 C13 C14 C15 1.5(13) . . . . ?
N2 C13 C14 C15 -173.6(8) . . . . ?
C18 C13 C14 C19 179.6(9) . . . . ?
N2 C13 C14 C19 4.5(13) . . . . ?
C13 C14 C15 C16 0.1(19) . . . . ?
C19 C14 C15 C16 -178.0(14) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C14 C13 C18 C17 0.4(14) . . . . ?
N2 C13 C18 C17 175.6(10) . . . . ?
C16 C17 C18 C13 -4(2) . . . . ?
C25 N3 C21 C22 -167.9(8) . . . . ?
Yb1 N3 C21 C22 21.9(11) . . . . ?
C25 N3 C21 C20 13.5(11) . . . . ?
Yb1 N3 C21 C20 -156.7(6) . . . . ?
N3 C21 C22 C23 10.9(14) . . . . ?
C20 C21 C22 C23 -170.5(8) . . . . ?
C32 N4 C23 C22 170.4(7) . . . . ?
Yb1 N4 C23 C22 -21.1(10) . . . . ?
C32 N4 C23 C24 -7.7(10) . . . . ?
Yb1 N4 C23 C24 160.8(5) . . . . ?
C21 C22 C23 N4 -12.1(14) . . . . ?
C21 C22 C23 C24 166.0(8) . . . . ?
C21 N3 C25 C30 -105.9(8) . . . . ?
Yb1 N3 C25 C30 65.1(8) . . . . ?
C21 N3 C25 C26 80.4(9) . . . . ?
Yb1 N3 C25 C26 -108.7(6) . . . . ?
C30 C25 C26 C27 1.4(12) . . . . ?
N3 C25 C26 C27 175.1(7) . . . . ?
C30 C25 C26 C31 -178.9(8) . . . . ?
N3 C25 C26 C31 -5.2(11) . . . . ?
C25 C26 C27 C28 -0.9(13) . . . . ?
C31 C26 C27 C28 179.3(9) . . . . ?
C26 C27 C28 C29 2.1(15) . . . . ?
C27 C28 C29 C30 -3.5(14) . . . . ?
C26 C25 C30 C29 -2.9(12) . . . . ?
N3 C25 C30 C29 -176.5(7) . . . . ?
C28 C29 C30 C25 3.9(13) . . . . ?
C23 N4 C32 C33 -88.3(9) . . . . ?
Yb1 N4 C32 C33 101.8(7) . . . . ?
C23 N4 C32 C37 95.4(9) . . . . ?
Yb1 N4 C32 C37 -74.5(8) . . . . ?
C37 C32 C33 C34 1.1(12) . . . . ?
N4 C32 C33 C34 -175.1(7) . . . . ?
C37 C32 C33 C38 179.8(8) . . . . ?
N4 C32 C33 C38 3.6(12) . . . . ?
C32 C33 C34 C35 -0.3(14) . . . . ?
C38 C33 C34 C35 -179.0(9) . . . . ?
C33 C34 C35 C36 -0.3(17) . . . . ?
C34 C35 C36 C37 0.1(17) . . . . ?
C35 C36 C37 C32 0.7(15) . . . . ?
C33 C32 C37 C36 -1.3(13) . . . . ?
N4 C32 C37 C36 174.9(8) . . . . ?
C42 O1 C39 C40 -12.2(13) . . . . ?
Yb1 O1 C39 C40 167.8(8) . . . . ?
O1 C39 C40 C41 3.7(17) . . . . ?
C39 C40 C41 C42 6.1(18) . . . . ?
C40 C41 C42 O1 -14.0(16) . . . . ?
C39 O1 C42 C41 17.1(13) . . . . ?
Yb1 O1 C42 C41 -162.9(8) . . . . ?
C46 O2 C43 C44 48(3) . . . . ?
O2 C43 C44 C45 -40(4) . . . . ?
C43 C44 C45 C46 8(3) . . . . ?
C44 C45 C46 O2 20(3) . . . . ?
C43 O2 C46 C45 -41(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.099
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_e:\1\s131104a\shelxl
_database_code_depnum_ccdc_archive 'CCDC 1409286'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H63 Eu N5 O2'
_chemical_formula_sum            'C44 H63 Eu N5 O2'
_chemical_formula_weight         845.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.676(2)
_cell_length_b                   16.511(4)
_cell_length_c                   24.986(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.886(4)
_cell_angle_gamma                90.00
_cell_volume                     4394.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    16423
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1764.0
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_T_max  0.8053
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26227
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10002
_reflns_number_gt                7508
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0558P)²+2.1962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10002
_refine_ls_number_parameters     452
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.01452(2) 0.698400(15) 0.364848(10) 0.04737(10) Uani 1 1 d . . .
O1 O -0.0340(4) 0.8317(3) 0.31194(18) 0.0785(13) Uani 1 1 d . . .
O2 O 0.1657(4) 0.7381(3) 0.28925(19) 0.0784(12) Uani 1 1 d U . .
N1 N -0.1567(4) 0.6209(3) 0.30600(16) 0.0491(10) Uani 1 1 d . . .
N2 N 0.0621(4) 0.5493(3) 0.37175(16) 0.0487(10) Uani 1 1 d . . .
N3 N -0.0650(4) 0.7594(3) 0.45081(16) 0.0514(11) Uani 1 1 d . . .
N4 N 0.1344(4) 0.7939(3) 0.43262(18) 0.0515(11) Uani 1 1 d . . .
N5 N 0.0508(4) 0.8476(3) 0.5106(2) 0.0623(14) Uani 1 1 d . . .
C1 C -0.3116(5) 0.5167(4) 0.2769(3) 0.0694(17) Uani 1 1 d . . .
H1A H -0.3776 0.5568 0.2780 0.104 Uiso 1 1 calc R . .
H1B H -0.3403 0.4658 0.2911 0.104 Uiso 1 1 calc R . .
H1C H -0.2904 0.5089 0.2401 0.104 Uiso 1 1 calc R . .
C2 C -0.1955(5) 0.5457(3) 0.3107(2) 0.0506(12) Uani 1 1 d . . .
C3 C -0.1361(5) 0.4861(3) 0.3441(2) 0.0533(13) Uani 1 1 d . . .
H3 H -0.1853 0.4404 0.3507 0.064 Uiso 1 1 calc R . .
C4 C -0.0149(5) 0.4852(3) 0.3686(2) 0.0537(13) Uani 1 1 d . . .
C5 C 0.0312(6) 0.4040(3) 0.3909(3) 0.0679(16) Uani 1 1 d . . .
H5C H 0.0929 0.3818 0.3682 0.102 Uiso 1 1 calc R . .
H5D H -0.0391 0.3669 0.3918 0.102 Uiso 1 1 calc R . .
H5E H 0.0691 0.4114 0.4269 0.102 Uiso 1 1 calc R . .
C6 C -0.2155(5) 0.6693(3) 0.2640(2) 0.0492(12) Uani 1 1 d . . .
C7 C -0.1682(5) 0.6682(4) 0.2136(2) 0.0597(14) Uani 1 1 d . . .
C8 C -0.2216(7) 0.7189(5) 0.1735(2) 0.078(2) Uani 1 1 d . . .
H8 H -0.1911 0.7181 0.1390 0.094 Uiso 1 1 calc R . .
C9 C -0.3198(8) 0.7706(5) 0.1842(3) 0.090(2) Uani 1 1 d . . .
H9 H -0.3554 0.8046 0.1571 0.108 Uiso 1 1 calc R . .
C10 C -0.3650(6) 0.7720(4) 0.2350(3) 0.0751(18) Uani 1 1 d . . .
H10 H -0.4312 0.8070 0.2423 0.090 Uiso 1 1 calc R . .
C11 C -0.3127(5) 0.7216(4) 0.2750(2) 0.0621(15) Uani 1 1 d . . .
C12 C -0.3618(6) 0.7251(5) 0.3304(3) 0.084(2) Uani 1 1 d . . .
H12A H -0.3987 0.6733 0.3387 0.127 Uiso 1 1 calc R . .
H12B H -0.4249 0.7672 0.3314 0.127 Uiso 1 1 calc R . .
H12C H -0.2931 0.7370 0.3567 0.127 Uiso 1 1 calc R . .
C13 C -0.0618(6) 0.6127(5) 0.2014(3) 0.085(2) Uani 1 1 d . . .
H13A H 0.0033 0.6153 0.2304 0.127 Uiso 1 1 calc R . .
H13B H -0.0274 0.6294 0.1682 0.127 Uiso 1 1 calc R . .
H13C H -0.0927 0.5576 0.1978 0.127 Uiso 1 1 calc R . .
C14 C 0.1915(5) 0.5389(3) 0.3877(2) 0.0491(12) Uani 1 1 d . . .
C15 C 0.2372(5) 0.5605(3) 0.4399(2) 0.0543(13) Uani 1 1 d . . .
C16 C 0.3655(6) 0.5597(4) 0.4524(3) 0.0737(19) Uani 1 1 d . . .
H16 H 0.3968 0.5751 0.4870 0.088 Uiso 1 1 calc R . .
C17 C 0.4480(6) 0.5370(5) 0.4154(3) 0.084(2) Uani 1 1 d . . .
H17 H 0.5349 0.5375 0.4245 0.100 Uiso 1 1 calc R . .
C18 C 0.4033(6) 0.5135(4) 0.3652(3) 0.0779(19) Uani 1 1 d . . .
H18 H 0.4600 0.4963 0.3403 0.093 Uiso 1 1 calc R . .
C19 C 0.2750(5) 0.5145(4) 0.3503(2) 0.0611(14) Uani 1 1 d . . .
C20 C 0.2291(7) 0.4919(5) 0.2940(3) 0.085(2) Uani 1 1 d . . .
H20A H 0.1815 0.5366 0.2777 0.128 Uiso 1 1 calc R . .
H20B H 0.1758 0.4444 0.2950 0.128 Uiso 1 1 calc R . .
H20C H 0.3003 0.4802 0.2732 0.128 Uiso 1 1 calc R . .
C21 C 0.1502(6) 0.5827(4) 0.4823(2) 0.0748(18) Uani 1 1 d . . .
H21A H 0.1866 0.5657 0.5171 0.112 Uiso 1 1 calc R . .
H21B H 0.0701 0.5559 0.4749 0.112 Uiso 1 1 calc R . .
H21C H 0.1378 0.6409 0.4824 0.112 Uiso 1 1 calc R . .
C22 C 0.0376(5) 0.8005(3) 0.4642(2) 0.0495(12) Uani 1 1 d . . .
C23 C 0.2089(5) 0.8596(3) 0.4217(2) 0.0483(12) Uani 1 1 d . . .
C24 C 0.3293(5) 0.8454(4) 0.4051(2) 0.0642(15) Uani 1 1 d . . .
H24 H 0.3601 0.7921 0.4044 0.077 Uiso 1 1 calc R . .
C25 C 0.4035(6) 0.9083(6) 0.3897(3) 0.093(2) Uani 1 1 d . . .
H25 H 0.4841 0.8969 0.3788 0.112 Uiso 1 1 calc R . .
C26 C 0.3634(7) 0.9865(5) 0.3899(3) 0.089(2) Uani 1 1 d . . .
H26 H 0.4149 1.0287 0.3790 0.106 Uiso 1 1 calc R . .
C27 C 0.2467(7) 1.0023(4) 0.4064(3) 0.080(2) Uani 1 1 d . . .
H27 H 0.2176 1.0560 0.4068 0.095 Uiso 1 1 calc R . .
C28 C 0.1707(6) 0.9405(4) 0.4225(2) 0.0643(16) Uani 1 1 d . . .
H28 H 0.0912 0.9532 0.4342 0.077 Uiso 1 1 calc R . .
C29 C -0.1649(5) 0.7516(3) 0.48767(19) 0.0470(12) Uani 1 1 d . . .
H29 H -0.1265 0.7549 0.5248 0.056 Uiso 1 1 calc R . .
C30 C -0.2278(5) 0.6701(3) 0.4806(2) 0.0510(12) Uani 1 1 d . . .
H30A H -0.1655 0.6274 0.4884 0.061 Uiso 1 1 calc R . .
H30B H -0.2600 0.6641 0.4431 0.061 Uiso 1 1 calc R . .
C31 C -0.3349(5) 0.6594(4) 0.5166(2) 0.0645(16) Uani 1 1 d . . .
H31A H -0.3741 0.6063 0.5098 0.077 Uiso 1 1 calc R . .
H31B H -0.3022 0.6610 0.5542 0.077 Uiso 1 1 calc R . .
C32 C -0.4316(5) 0.7246(4) 0.5068(3) 0.0722(17) Uani 1 1 d . . .
H32A H -0.4980 0.7177 0.5316 0.087 Uiso 1 1 calc R . .
H32B H -0.4697 0.7200 0.4701 0.087 Uiso 1 1 calc R . .
C33 C -0.3729(6) 0.8081(4) 0.5147(3) 0.0666(16) Uani 1 1 d . . .
H33A H -0.3447 0.8154 0.5525 0.080 Uiso 1 1 calc R . .
H33B H -0.4360 0.8497 0.5052 0.080 Uiso 1 1 calc R . .
C34 C -0.2615(5) 0.8186(3) 0.4801(2) 0.0571(14) Uani 1 1 d . . .
H34A H -0.2924 0.8203 0.4423 0.068 Uiso 1 1 calc R . .
H34B H -0.2208 0.8706 0.4888 0.068 Uiso 1 1 calc R . .
C35 C 0.1703(5) 0.8585(4) 0.5425(2) 0.0557(14) Uani 1 1 d . . .
H35 H 0.2386 0.8583 0.5176 0.067 Uiso 1 1 calc R . .
C36 C 0.1714(5) 0.9398(4) 0.5704(2) 0.0672(16) Uani 1 1 d . . .
H36A H 0.1010 0.9428 0.5935 0.081 Uiso 1 1 calc R . .
H36B H 0.1611 0.9830 0.5436 0.081 Uiso 1 1 calc R . .
C37 C 0.2954(6) 0.9520(5) 0.6043(3) 0.091(2) Uani 1 1 d U . .
H37A H 0.3647 0.9541 0.5806 0.109 Uiso 1 1 calc R . .
H37B H 0.2928 1.0038 0.6232 0.109 Uiso 1 1 calc R . .
C38 C 0.3195(7) 0.8853(5) 0.6443(3) 0.0924(14) Uani 1 1 d U . .
H38A H 0.4017 0.8934 0.6635 0.111 Uiso 1 1 calc R . .
H38B H 0.2556 0.8868 0.6707 0.111 Uiso 1 1 calc R . .
C39 C 0.3167(7) 0.8051(5) 0.6173(3) 0.0924(14) Uani 1 1 d . . .
H39A H 0.3270 0.7625 0.6446 0.111 Uiso 1 1 calc R . .
H39B H 0.3876 0.8015 0.5945 0.111 Uiso 1 1 calc R . .
C40 C 0.1963(7) 0.7906(5) 0.5835(3) 0.0924(14) Uani 1 1 d . . .
H40A H 0.1263 0.7870 0.6068 0.111 Uiso 1 1 calc R . .
H40B H 0.2019 0.7388 0.5646 0.111 Uiso 1 1 calc R . .
C41 C 0.2901(9) 0.7148(5) 0.2887(4) 0.1103(14) Uani 1 1 d U . .
H41A H 0.3133 0.7112 0.2519 0.165 Uiso 1 1 calc R . .
H41B H 0.3013 0.6624 0.3059 0.165 Uiso 1 1 calc R . .
H41C H 0.3428 0.7545 0.3079 0.165 Uiso 1 1 calc R . .
C42 C 0.1428(9) 0.8109(5) 0.2622(4) 0.1103(14) Uani 1 1 d D . .
H42A H 0.2169 0.8453 0.2690 0.132 Uiso 1 1 calc R . .
H42B H 0.1360 0.7989 0.2237 0.132 Uiso 1 1 calc R . .
C43 C 0.0404(8) 0.8551(5) 0.2734(3) 0.1103(14) Uani 1 1 d D . .
H43A H -0.0129 0.8596 0.2400 0.132 Uiso 1 1 calc R . .
H43B H 0.0699 0.9099 0.2825 0.132 Uiso 1 1 calc R . .
C44 C -0.1105(8) 0.8917(5) 0.3323(3) 0.1103(14) Uani 1 1 d . . .
H44A H -0.0606 0.9395 0.3411 0.165 Uiso 1 1 calc R . .
H44B H -0.1467 0.8716 0.3643 0.165 Uiso 1 1 calc R . .
H44C H -0.1772 0.9053 0.3055 0.165 Uiso 1 1 calc R . .
H5A H -0.012(4) 0.853(3) 0.5269(19) 0.044(15) Uiso 1 1 d . . .


_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
Eu1 N2 2.518(4) . ?
Eu1 N3 2.568(4) . ?
Eu1 N4 2.588(4) . ?
Eu1 O1 2.601(4) . ?
Eu1 N1 2.604(4) . ?
Eu1 O2 2.649(4) . ?
Eu1 C22 2.997(5) . ?
O1 C43 1.347(8) . ?
O1 C44 1.401(8) . ?
O2 C41 1.383(9) . ?
O2 C42 1.392(8) . ?
N1 C2 1.316(6) . ?
N1 C6 1.430(6) . ?
N2 C4 1.339(7) . ?
N2 C14 1.422(6) . ?
N3 C22 1.312(6) . ?
N3 C29 1.461(6) . ?
N4 C22 1.346(6) . ?
N4 C23 1.383(6) . ?
N5 C22 1.395(6) . ?
N5 C35 1.468(6) . ?
N5 H5A 0.81(5) . ?
C1 C2 1.529(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.412(7) . ?
C3 C4 1.393(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.520(7) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C5 H5E 0.9700 . ?
C6 C7 1.388(7) . ?
C6 C11 1.392(8) . ?
C7 C8 1.397(8) . ?
C7 C13 1.507(8) . ?
C8 C9 1.393(10) . ?
C8 H8 0.9400 . ?
C9 C10 1.387(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.388(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.513(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C19 1.394(8) . ?
C14 C15 1.407(7) . ?
C15 C16 1.384(8) . ?
C15 C21 1.502(8) . ?
C16 C17 1.372(9) . ?
C16 H16 0.9400 . ?
C17 C18 1.368(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.395(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.503(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 C24 1.396(7) . ?
C23 C28 1.398(8) . ?
C24 C25 1.376(9) . ?
C24 H24 0.9400 . ?
C25 C26 1.361(10) . ?
C25 H25 0.9400 . ?
C26 C27 1.363(10) . ?
C26 H26 0.9400 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 C30 1.509(7) . ?
C29 C34 1.515(7) . ?
C29 H29 0.9900 . ?
C30 C31 1.513(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.500(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.522(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.527(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.512(7) . ?
C35 C40 1.532(9) . ?
C35 H35 0.9900 . ?
C36 C37 1.536(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.498(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.485(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.510(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C43 1.360(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Eu1 N3 113.76(14) . . ?
N2 Eu1 N4 117.56(13) . . ?
N3 Eu1 N4 52.44(13) . . ?
N2 Eu1 O1 153.45(14) . . ?
N3 Eu1 O1 91.57(15) . . ?
N4 Eu1 O1 83.66(14) . . ?
N2 Eu1 N1 71.84(13) . . ?
N3 Eu1 N1 113.96(13) . . ?
N4 Eu1 N1 165.06(14) . . ?
O1 Eu1 N1 91.20(14) . . ?
N2 Eu1 O2 99.27(14) . . ?
N3 Eu1 O2 138.69(15) . . ?
N4 Eu1 O2 91.01(14) . . ?
O1 Eu1 O2 62.50(15) . . ?
N1 Eu1 O2 99.06(14) . . ?
N2 Eu1 C22 119.24(14) . . ?
N3 Eu1 C22 25.82(13) . . ?
N4 Eu1 C22 26.62(13) . . ?
O1 Eu1 C22 86.99(15) . . ?
N1 Eu1 C22 139.42(14) . . ?
O2 Eu1 C22 115.57(15) . . ?
C43 O1 C44 116.3(6) . . ?
C43 O1 Eu1 120.0(4) . . ?
C44 O1 Eu1 121.0(4) . . ?
C41 O2 C42 111.8(6) . . ?
C41 O2 Eu1 124.8(4) . . ?
C42 O2 Eu1 117.7(4) . . ?
C2 N1 C6 117.9(4) . . ?
C2 N1 Eu1 128.8(3) . . ?
C6 N1 Eu1 113.3(3) . . ?
C4 N2 C14 120.2(4) . . ?
C4 N2 Eu1 130.5(3) . . ?
C14 N2 Eu1 108.9(3) . . ?
C22 N3 C29 121.1(4) . . ?
C22 N3 Eu1 95.7(3) . . ?
C29 N3 Eu1 142.1(3) . . ?
C22 N4 C23 121.8(4) . . ?
C22 N4 Eu1 93.9(3) . . ?
C23 N4 Eu1 127.9(3) . . ?
C22 N5 C35 123.7(5) . . ?
C22 N5 H5A 116(4) . . ?
C35 N5 H5A 115(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 125.3(5) . . ?
N1 C2 C1 119.6(5) . . ?
C3 C2 C1 115.0(5) . . ?
C4 C3 C2 129.4(5) . . ?
C4 C3 H3 115.3 . . ?
C2 C3 H3 115.3 . . ?
N2 C4 C3 124.4(5) . . ?
N2 C4 C5 119.6(5) . . ?
C3 C4 C5 116.0(5) . . ?
C4 C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
C4 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C7 C6 C11 120.6(5) . . ?
C7 C6 N1 119.4(5) . . ?
C11 C6 N1 119.8(5) . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 C13 121.1(5) . . ?
C8 C7 C13 119.7(6) . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 119.8(6) . . ?
C10 C11 C12 119.3(6) . . ?
C6 C11 C12 120.9(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 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.8(5) . . ?
C19 C14 N2 120.0(5) . . ?
C15 C14 N2 119.9(5) . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 C21 119.5(5) . . ?
C14 C15 C21 121.6(5) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.1(7) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 119.1(6) . . ?
C14 C19 C20 121.0(5) . . ?
C18 C19 C20 119.9(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N4 118.0(5) . . ?
N3 C22 N5 122.4(5) . . ?
N4 C22 N5 119.6(4) . . ?
N3 C22 Eu1 58.5(3) . . ?
N4 C22 Eu1 59.5(3) . . ?
N5 C22 Eu1 178.9(4) . . ?
N4 C23 C24 118.7(5) . . ?
N4 C23 C28 125.1(5) . . ?
C24 C23 C28 116.1(5) . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 121.9(7) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 118.5(7) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C26 C27 C28 120.9(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 121.7(6) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
N3 C29 C30 110.0(4) . . ?
N3 C29 C34 112.1(4) . . ?
C30 C29 C34 110.0(4) . . ?
N3 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C34 C29 H29 108.2 . . ?
C29 C30 C31 112.5(5) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 111.0(5) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 110.9(5) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.1(5) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C29 C34 C33 113.3(5) . . ?
C29 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C29 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N5 C35 C36 109.8(5) . . ?
N5 C35 C40 112.6(5) . . ?
C36 C35 C40 110.2(5) . . ?
N5 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C40 C35 H35 108.0 . . ?
C35 C36 C37 110.5(5) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 112.0(6) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 110.7(6) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 112.8(7) . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C35 111.5(6) . . ?
C39 C40 H40A 109.3 . . ?
C35 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C35 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 O2 118.7(7) . . ?
C43 C42 H42A 107.6 . . ?
O2 C42 H42A 107.6 . . ?
C43 C42 H42B 107.6 . . ?
O2 C42 H42B 107.6 . . ?
H42A C42 H42B 107.1 . . ?
C42 C43 O1 120.9(7) . . ?
C42 C43 H43A 107.1 . . ?
O1 C43 H43A 107.1 . . ?
C42 C43 H43B 107.1 . . ?
O1 C43 H43B 107.1 . . ?
H43A C43 H43B 106.8 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
N2 Eu1 O1 C43 -51.1(7) . . . . ?
N3 Eu1 O1 C43 145.9(6) . . . . ?
N4 Eu1 O1 C43 93.9(6) . . . . ?
N1 Eu1 O1 C43 -100.1(6) . . . . ?
O2 Eu1 O1 C43 -0.5(6) . . . . ?
C22 Eu1 O1 C43 120.4(6) . . . . ?
N2 Eu1 O1 C44 148.3(5) . . . . ?
N3 Eu1 O1 C44 -14.8(6) . . . . ?
N4 Eu1 O1 C44 -66.7(6) . . . . ?
N1 Eu1 O1 C44 99.2(6) . . . . ?
O2 Eu1 O1 C44 -161.2(6) . . . . ?
C22 Eu1 O1 C44 -40.2(5) . . . . ?
N2 Eu1 O2 C41 -47.1(6) . . . . ?
N3 Eu1 O2 C41 96.4(6) . . . . ?
N4 Eu1 O2 C41 71.1(6) . . . . ?
O1 Eu1 O2 C41 153.4(6) . . . . ?
N1 Eu1 O2 C41 -120.0(6) . . . . ?
C22 Eu1 O2 C41 81.7(6) . . . . ?
N2 Eu1 O2 C42 161.8(6) . . . . ?
N3 Eu1 O2 C42 -54.6(6) . . . . ?
N4 Eu1 O2 C42 -80.0(6) . . . . ?
O1 Eu1 O2 C42 2.3(6) . . . . ?
N1 Eu1 O2 C42 88.9(6) . . . . ?
C22 Eu1 O2 C42 -69.4(6) . . . . ?
N2 Eu1 N1 C2 25.2(4) . . . . ?
N3 Eu1 N1 C2 -83.3(5) . . . . ?
N4 Eu1 N1 C2 -106.1(6) . . . . ?
O1 Eu1 N1 C2 -175.6(4) . . . . ?
O2 Eu1 N1 C2 122.1(4) . . . . ?
C22 Eu1 N1 C2 -88.8(5) . . . . ?
N2 Eu1 N1 C6 -156.0(4) . . . . ?
N3 Eu1 N1 C6 95.5(4) . . . . ?
N4 Eu1 N1 C6 72.8(7) . . . . ?
O1 Eu1 N1 C6 3.2(4) . . . . ?
O2 Eu1 N1 C6 -59.1(4) . . . . ?
C22 Eu1 N1 C6 90.0(4) . . . . ?
N3 Eu1 N2 C4 78.6(4) . . . . ?
N4 Eu1 N2 C4 137.1(4) . . . . ?
O1 Eu1 N2 C4 -82.9(5) . . . . ?
N1 Eu1 N2 C4 -30.2(4) . . . . ?
O2 Eu1 N2 C4 -126.8(4) . . . . ?
C22 Eu1 N2 C4 106.9(4) . . . . ?
N3 Eu1 N2 C14 -93.5(3) . . . . ?
N4 Eu1 N2 C14 -34.9(4) . . . . ?
O1 Eu1 N2 C14 105.1(4) . . . . ?
N1 Eu1 N2 C14 157.7(4) . . . . ?
O2 Eu1 N2 C14 61.2(3) . . . . ?
C22 Eu1 N2 C14 -65.2(4) . . . . ?
N2 Eu1 N3 C22 108.4(3) . . . . ?
N4 Eu1 N3 C22 1.0(3) . . . . ?
O1 Eu1 N3 C22 -79.8(3) . . . . ?
N1 Eu1 N3 C22 -171.8(3) . . . . ?
O2 Eu1 N3 C22 -31.7(4) . . . . ?
N2 Eu1 N3 C29 -58.3(6) . . . . ?
N4 Eu1 N3 C29 -165.7(6) . . . . ?
O1 Eu1 N3 C29 113.5(5) . . . . ?
N1 Eu1 N3 C29 21.5(6) . . . . ?
O2 Eu1 N3 C29 161.5(5) . . . . ?
C22 Eu1 N3 C29 -166.7(8) . . . . ?
N2 Eu1 N4 C22 -100.9(3) . . . . ?
N3 Eu1 N4 C22 -1.0(3) . . . . ?
O1 Eu1 N4 C22 96.0(3) . . . . ?
N1 Eu1 N4 C22 25.5(7) . . . . ?
O2 Eu1 N4 C22 158.1(3) . . . . ?
N2 Eu1 N4 C23 122.9(4) . . . . ?
N3 Eu1 N4 C23 -137.2(5) . . . . ?
O1 Eu1 N4 C23 -40.3(4) . . . . ?
N1 Eu1 N4 C23 -110.8(6) . . . . ?
O2 Eu1 N4 C23 21.9(4) . . . . ?
C22 Eu1 N4 C23 -136.3(6) . . . . ?
C6 N1 C2 C3 169.7(5) . . . . ?
Eu1 N1 C2 C3 -11.5(8) . . . . ?
C6 N1 C2 C1 -8.2(7) . . . . ?
Eu1 N1 C2 C1 170.6(4) . . . . ?
N1 C2 C3 C4 -16.4(9) . . . . ?
C1 C2 C3 C4 161.6(6) . . . . ?
C14 N2 C4 C3 -167.3(5) . . . . ?
Eu1 N2 C4 C3 21.4(8) . . . . ?
C14 N2 C4 C5 10.2(7) . . . . ?
Eu1 N2 C4 C5 -161.0(4) . . . . ?
C2 C3 C4 N2 11.8(9) . . . . ?
C2 C3 C4 C5 -165.8(6) . . . . ?
C2 N1 C6 C7 -88.2(6) . . . . ?
Eu1 N1 C6 C7 92.8(5) . . . . ?
C2 N1 C6 C11 96.9(6) . . . . ?
Eu1 N1 C6 C11 -82.1(5) . . . . ?
C11 C6 C7 C8 -1.7(9) . . . . ?
N1 C6 C7 C8 -176.6(5) . . . . ?
C11 C6 C7 C13 179.1(6) . . . . ?
N1 C6 C7 C13 4.3(8) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C13 C7 C8 C9 -179.9(6) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 C11 -0.2(11) . . . . ?
C9 C10 C11 C6 -0.6(10) . . . . ?
C9 C10 C11 C12 178.9(6) . . . . ?
C7 C6 C11 C10 1.5(9) . . . . ?
N1 C6 C11 C10 176.4(5) . . . . ?
C7 C6 C11 C12 -177.9(6) . . . . ?
N1 C6 C11 C12 -3.1(8) . . . . ?
C4 N2 C14 C19 82.2(6) . . . . ?
Eu1 N2 C14 C19 -104.8(5) . . . . ?
C4 N2 C14 C15 -103.7(6) . . . . ?
Eu1 N2 C14 C15 69.3(5) . . . . ?
C19 C14 C15 C16 2.2(8) . . . . ?
N2 C14 C15 C16 -171.9(5) . . . . ?
C19 C14 C15 C21 -176.6(5) . . . . ?
N2 C14 C15 C21 9.3(8) . . . . ?
C14 C15 C16 C17 -1.2(9) . . . . ?
C21 C15 C16 C17 177.6(6) . . . . ?
C15 C16 C17 C18 -0.8(11) . . . . ?
C16 C17 C18 C19 1.9(11) . . . . ?
C15 C14 C19 C18 -1.2(8) . . . . ?
N2 C14 C19 C18 172.9(5) . . . . ?
C15 C14 C19 C20 -179.4(5) . . . . ?
N2 C14 C19 C20 -5.3(8) . . . . ?
C17 C18 C19 C14 -0.9(10) . . . . ?
C17 C18 C19 C20 177.3(7) . . . . ?
C29 N3 C22 N4 168.8(5) . . . . ?
Eu1 N3 C22 N4 -1.7(5) . . . . ?
C29 N3 C22 N5 -8.7(8) . . . . ?
Eu1 N3 C22 N5 -179.2(5) . . . . ?
C29 N3 C22 Eu1 170.5(6) . . . . ?
C23 N4 C22 N3 141.7(5) . . . . ?
Eu1 N4 C22 N3 1.7(5) . . . . ?
C23 N4 C22 N5 -40.7(8) . . . . ?
Eu1 N4 C22 N5 179.3(5) . . . . ?
C23 N4 C22 Eu1 140.0(5) . . . . ?
C35 N5 C22 N3 146.2(6) . . . . ?
C35 N5 C22 N4 -31.3(8) . . . . ?
C35 N5 C22 Eu1 3(21) . . . . ?
N2 Eu1 C22 N3 -84.4(4) . . . . ?
N4 Eu1 C22 N3 -178.3(5) . . . . ?
O1 Eu1 C22 N3 99.9(4) . . . . ?
N1 Eu1 C22 N3 11.6(4) . . . . ?
O2 Eu1 C22 N3 157.4(3) . . . . ?
N2 Eu1 C22 N4 93.8(3) . . . . ?
N3 Eu1 C22 N4 178.3(5) . . . . ?
O1 Eu1 C22 N4 -81.8(3) . . . . ?
N1 Eu1 C22 N4 -170.2(3) . . . . ?
O2 Eu1 C22 N4 -24.4(4) . . . . ?
N2 Eu1 C22 N5 59(21) . . . . ?
N3 Eu1 C22 N5 144(21) . . . . ?
N4 Eu1 C22 N5 -34(21) . . . . ?
O1 Eu1 C22 N5 -116(21) . . . . ?
N1 Eu1 C22 N5 155(21) . . . . ?
O2 Eu1 C22 N5 -59(21) . . . . ?
C22 N4 C23 C24 158.3(5) . . . . ?
Eu1 N4 C23 C24 -76.0(6) . . . . ?
C22 N4 C23 C28 -26.1(8) . . . . ?
Eu1 N4 C23 C28 99.6(6) . . . . ?
N4 C23 C24 C25 174.9(6) . . . . ?
C28 C23 C24 C25 -1.1(8) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C24 C25 C26 C27 0.6(12) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C26 C27 C28 C23 -1.1(10) . . . . ?
N4 C23 C28 C27 -174.1(5) . . . . ?
C24 C23 C28 C27 1.6(8) . . . . ?
C22 N3 C29 C30 -146.6(5) . . . . ?
Eu1 N3 C29 C30 17.9(7) . . . . ?
C22 N3 C29 C34 90.7(6) . . . . ?
Eu1 N3 C29 C34 -104.8(6) . . . . ?
N3 C29 C30 C31 -178.3(4) . . . . ?
C34 C29 C30 C31 -54.3(6) . . . . ?
C29 C30 C31 C32 57.6(6) . . . . ?
C30 C31 C32 C33 -56.7(7) . . . . ?
C31 C32 C33 C34 54.3(7) . . . . ?
N3 C29 C34 C33 175.1(4) . . . . ?
C30 C29 C34 C33 52.3(6) . . . . ?
C32 C33 C34 C29 -52.9(7) . . . . ?
C22 N5 C35 C36 151.4(6) . . . . ?
C22 N5 C35 C40 -85.4(7) . . . . ?
N5 C35 C36 C37 179.6(5) . . . . ?
C40 C35 C36 C37 54.9(7) . . . . ?
C35 C36 C37 C38 -56.5(8) . . . . ?
C36 C37 C38 C39 55.6(9) . . . . ?
C37 C38 C39 C40 -54.9(9) . . . . ?
C38 C39 C40 C35 54.9(9) . . . . ?
N5 C35 C40 C39 -177.5(6) . . . . ?
C36 C35 C40 C39 -54.5(8) . . . . ?
C41 O2 C42 C43 -158.7(9) . . . . ?
Eu1 O2 C42 C43 -4.0(11) . . . . ?
O2 C42 C43 O1 3.6(15) . . . . ?
C44 O1 C43 C42 160.2(9) . . . . ?
Eu1 O1 C43 C42 -1.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.088
