# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_magd113
_database_code_depnum_ccdc_archive 'CCDC 1051399'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H104 B2 N12 Yb'
_chemical_formula_weight         1176.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.44670(10)
_cell_length_b                   20.6731(2)
_cell_length_c                   25.1841(2)
_cell_angle_alpha                83.2050(10)
_cell_angle_beta                 74.7430(10)
_cell_angle_gamma                77.6100(10)
_cell_volume                     6582.53(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    79913
_cell_measurement_theta_min      2.4150
_cell_measurement_theta_max      29.1670

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            488976
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         30.91
_reflns_number_total             39188
_reflns_number_gt                32776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0202P)²+7.8777P] 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         39188
_refine_ls_number_parameters     1345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.044
_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 0.792195(7) 0.735586(4) 0.592748(4) 0.01278(2) Uani 1 1 d . . .
N11 N 0.99002(13) 0.79098(9) 0.50275(7) 0.0155(4) Uani 1 1 d . . .
N12 N 0.98064(14) 0.74075(9) 0.54389(7) 0.0164(4) Uani 1 1 d . . .
N21 N 0.81156(14) 0.86439(9) 0.49819(7) 0.0153(4) Uani 1 1 d . . .
N22 N 0.76250(13) 0.85449(9) 0.55327(7) 0.0153(3) Uani 1 1 d . . .
N31 N 0.87523(14) 0.75225(9) 0.45276(7) 0.0156(4) Uani 1 1 d . . .
N32 N 0.82187(14) 0.71133(9) 0.49222(7) 0.0155(4) Uani 1 1 d . . .
N41 N 0.54858(14) 0.75552(9) 0.67656(7) 0.0169(4) Uani 1 1 d . . .
N42 N 0.59731(14) 0.75178(9) 0.62127(7) 0.0166(4) Uani 1 1 d . . .
N51 N 0.67582(14) 0.66726(9) 0.71760(7) 0.0155(4) Uani 1 1 d . . .
N52 N 0.75683(14) 0.64609(9) 0.67278(7) 0.0167(4) Uani 1 1 d . . .
N61 N 0.68758(14) 0.78866(9) 0.71863(7) 0.0151(4) Uani 1 1 d . . .
N62 N 0.78019(14) 0.78764(9) 0.67849(7) 0.0166(4) Uani 1 1 d . . .
C13 C 1.07315(17) 0.72485(11) 0.55747(9) 0.0188(4) Uani 1 1 d . . .
C14 C 1.14158(17) 0.76486(11) 0.52622(10) 0.0217(5) Uani 1 1 d . . .
H14 H 1.2115 0.7638 0.5282 0.026 Uiso 1 1 calc R . .
C15 C 1.08720(17) 0.80632(11) 0.49182(9) 0.0183(4) Uani 1 1 d . . .
C16 C 1.12241(18) 0.86006(12) 0.44979(10) 0.0233(5) Uani 1 1 d . . .
H16 H 1.1055 0.8536 0.4147 0.028 Uiso 1 1 calc R . .
C16A C 1.0649(2) 0.92891(12) 0.46806(11) 0.0288(5) Uani 1 1 d . . .
H16A H 1.0893 0.9627 0.4397 0.043 Uiso 1 1 calc R . .
H16B H 1.0793 0.9360 0.5029 0.043 Uiso 1 1 calc R . .
H16C H 0.9892 0.9322 0.4733 0.043 Uiso 1 1 calc R . .
C16B C 1.2409(2) 0.85506(14) 0.43834(14) 0.0415(8) Uani 1 1 d . . .
H16D H 1.2623 0.8904 0.4109 0.062 Uiso 1 1 calc R . .
H16E H 1.2768 0.8118 0.4242 0.062 Uiso 1 1 calc R . .
H16F H 1.2596 0.8598 0.4726 0.062 Uiso 1 1 calc R . .
C17 C 1.09483(18) 0.66700(11) 0.59752(10) 0.0233(5) Uani 1 1 d . . .
H17 H 1.0269 0.6613 0.6240 0.028 Uiso 1 1 calc R . .
C17A C 1.1393(3) 0.60489(13) 0.56632(13) 0.0418(7) Uani 1 1 d . . .
H17A H 1.1537 0.5669 0.5922 0.063 Uiso 1 1 calc R . .
H17B H 1.2047 0.6104 0.5392 0.063 Uiso 1 1 calc R . .
H17C H 1.0884 0.5972 0.5473 0.063 Uiso 1 1 calc R . .
C17B C 1.1702(3) 0.67736(16) 0.63022(14) 0.0492(9) Uani 1 1 d . . .
H17D H 1.1819 0.6387 0.6559 0.074 Uiso 1 1 calc R . .
H17E H 1.1399 0.7171 0.6510 0.074 Uiso 1 1 calc R . .
H17F H 1.2373 0.6830 0.6048 0.074 Uiso 1 1 calc R . .
C23 C 0.69280(16) 0.91082(10) 0.56704(9) 0.0158(4) Uani 1 1 d . . .
C24 C 0.69657(17) 0.95669(11) 0.52119(9) 0.0185(4) Uani 1 1 d . . .
H24 H 0.6556 1.0002 0.5199 0.022 Uiso 1 1 calc R . .
C25 C 0.77154(17) 0.92604(11) 0.47849(9) 0.0170(4) Uani 1 1 d . . .
C26 C 0.80133(18) 0.95088(11) 0.41884(9) 0.0217(5) Uani 1 1 d . . .
H26 H 0.8791 0.9374 0.4049 0.026 Uiso 1 1 calc R . .
C26A C 0.7483(2) 0.91870(14) 0.38483(10) 0.0318(6) Uani 1 1 d . . .
H26A H 0.7679 0.9350 0.3461 0.048 Uiso 1 1 calc R . .
H26B H 0.6719 0.9301 0.3988 0.048 Uiso 1 1 calc R . .
H26C H 0.7712 0.8704 0.3879 0.048 Uiso 1 1 calc R . .
C26B C 0.7725(2) 1.02646(12) 0.41202(11) 0.0287(5) Uani 1 1 d . . .
H26D H 0.7928 1.0410 0.3729 0.043 Uiso 1 1 calc R . .
H26E H 0.8096 1.0462 0.4327 0.043 Uiso 1 1 calc R . .
H26F H 0.6966 1.0407 0.4261 0.043 Uiso 1 1 calc R . .
C27 C 0.62245(17) 0.92196(11) 0.62372(9) 0.0197(4) Uani 1 1 d . . .
H27 H 0.6408 0.8826 0.6490 0.024 Uiso 1 1 calc R . .
C27A C 0.50696(19) 0.92987(13) 0.62349(11) 0.0290(5) Uani 1 1 d . . .
H27A H 0.4631 0.9368 0.6609 0.044 Uiso 1 1 calc R . .
H27B H 0.4957 0.8897 0.6106 0.044 Uiso 1 1 calc R . .
H27C H 0.4880 0.9682 0.5988 0.044 Uiso 1 1 calc R . .
C27B C 0.6388(2) 0.98382(13) 0.64572(11) 0.0308(6) Uani 1 1 d . . .
H27D H 0.5928 0.9902 0.6827 0.046 Uiso 1 1 calc R . .
H27E H 0.6219 1.0227 0.6211 0.046 Uiso 1 1 calc R . .
H27F H 0.7122 0.9781 0.6474 0.046 Uiso 1 1 calc R . .
C33 C 0.81850(16) 0.65951(10) 0.46614(9) 0.0162(4) Uani 1 1 d . . .
C34 C 0.86846(17) 0.66669(11) 0.41008(9) 0.0199(4) Uani 1 1 d . . .
H34 H 0.8761 0.6370 0.3826 0.024 Uiso 1 1 calc R . .
C35 C 0.90419(17) 0.72534(11) 0.40299(9) 0.0181(4) Uani 1 1 d . . .
C36 C 0.97033(18) 0.75430(12) 0.35148(9) 0.0224(5) Uani 1 1 d . . .
H36 H 0.9508 0.8038 0.3515 0.027 Uiso 1 1 calc R . .
C36A C 1.08652(19) 0.73362(13) 0.35177(11) 0.0320(6) Uani 1 1 d . . .
H36A H 1.1293 0.7527 0.3183 0.048 Uiso 1 1 calc R . .
H36B H 1.1066 0.6851 0.3530 0.048 Uiso 1 1 calc R . .
H36C H 1.0981 0.7498 0.3843 0.048 Uiso 1 1 calc R . .
C36B C 0.9505(2) 0.73311(15) 0.29933(10) 0.0355(6) Uani 1 1 d . . .
H36D H 0.9946 0.7527 0.2666 0.053 Uiso 1 1 calc R . .
H36E H 0.8764 0.7485 0.2992 0.053 Uiso 1 1 calc R . .
H36F H 0.9680 0.6846 0.2989 0.053 Uiso 1 1 calc R . .
C37 C 0.77363(18) 0.60104(11) 0.49603(9) 0.0206(5) Uani 1 1 d . . .
H37 H 0.7355 0.6125 0.5345 0.025 Uiso 1 1 calc R . .
C37A C 0.8637(2) 0.54203(12) 0.49845(11) 0.0284(5) Uani 1 1 d . . .
H37A H 0.8351 0.5037 0.5181 0.043 Uiso 1 1 calc R . .
H37B H 0.9110 0.5537 0.5179 0.043 Uiso 1 1 calc R . .
H37C H 0.9027 0.5310 0.4609 0.043 Uiso 1 1 calc R . .
C37B C 0.6970(2) 0.58226(13) 0.46787(11) 0.0303(6) Uani 1 1 d . . .
H37D H 0.6691 0.5441 0.4886 0.045 Uiso 1 1 calc R . .
H37E H 0.7337 0.5707 0.4301 0.045 Uiso 1 1 calc R . .
H37F H 0.6390 0.6200 0.4669 0.045 Uiso 1 1 calc R . .
C43 C 0.52084(17) 0.75929(12) 0.59480(9) 0.0204(5) Uani 1 1 d . . .
C44 C 0.42298(18) 0.76762(13) 0.63254(10) 0.0251(5) Uani 1 1 d . . .
H44 H 0.3563 0.7739 0.6245 0.030 Uiso 1 1 calc R . .
C45 C 0.44265(17) 0.76488(12) 0.68377(9) 0.0216(5) Uani 1 1 d . . .
C46 C 0.36275(19) 0.76746(15) 0.73843(10) 0.0327(6) Uani 1 1 d . . .
H46 H 0.3978 0.7726 0.7677 0.039 Uiso 1 1 calc R . .
C46A C 0.2733(2) 0.8274(2) 0.73718(13) 0.0613(11) Uani 1 1 d . . .
H46A H 0.2218 0.8289 0.7729 0.092 Uiso 1 1 calc R . .
H46B H 0.2391 0.8235 0.7081 0.092 Uiso 1 1 calc R . .
H46C H 0.3018 0.8683 0.7297 0.092 Uiso 1 1 calc R . .
C46B C 0.3206(3) 0.7035(2) 0.75194(12) 0.0515(9) Uani 1 1 d . . .
H46D H 0.2690 0.7057 0.7877 0.077 Uiso 1 1 calc R . .
H46E H 0.3786 0.6660 0.7536 0.077 Uiso 1 1 calc R . .
H46F H 0.2869 0.6974 0.7232 0.077 Uiso 1 1 calc R . .
C47 C 0.54405(18) 0.75798(14) 0.53311(9) 0.0263(5) Uani 1 1 d . . .
H47 H 0.6163 0.7313 0.5201 0.032 Uiso 1 1 calc R . .
C47A C 0.5420(3) 0.82702(18) 0.50456(12) 0.0559(10) Uani 1 1 d . . .
H47A H 0.5579 0.8240 0.4646 0.084 Uiso 1 1 calc R . .
H47B H 0.5947 0.8472 0.5135 0.084 Uiso 1 1 calc R . .
H47C H 0.4722 0.8544 0.5172 0.084 Uiso 1 1 calc R . .
C47B C 0.4675(2) 0.72410(14) 0.51683(11) 0.0324(6) Uani 1 1 d . . .
H47D H 0.4843 0.7234 0.4766 0.049 Uiso 1 1 calc R . .
H47E H 0.3957 0.7486 0.5301 0.049 Uiso 1 1 calc R . .
H47F H 0.4732 0.6785 0.5334 0.049 Uiso 1 1 calc R . .
C53 C 0.79239(17) 0.58216(11) 0.68535(9) 0.0190(4) Uani 1 1 d . . .
C54 C 0.73530(18) 0.56136(11) 0.73716(9) 0.0223(5) Uani 1 1 d . . .
H54 H 0.7452 0.5183 0.7553 0.027 Uiso 1 1 calc R . .
C55 C 0.66167(17) 0.61642(11) 0.75642(9) 0.0181(4) Uani 1 1 d . . .
C56 C 0.58103(18) 0.62289(12) 0.81066(9) 0.0212(5) Uani 1 1 d . . .
H56 H 0.5194 0.6574 0.8051 0.025 Uiso 1 1 calc R . .
C56A C 0.5434(2) 0.55734(13) 0.83013(11) 0.0312(6) Uani 1 1 d . . .
H56A H 0.4907 0.5624 0.8654 0.047 Uiso 1 1 calc R . .
H56B H 0.6031 0.5225 0.8349 0.047 Uiso 1 1 calc R . .
H56C H 0.5121 0.5451 0.8026 0.047 Uiso 1 1 calc R . .
C56B C 0.6242(2) 0.64531(14) 0.85395(11) 0.0320(6) Uani 1 1 d . . .
H56D H 0.5701 0.6494 0.8888 0.048 Uiso 1 1 calc R . .
H56E H 0.6445 0.6884 0.8415 0.048 Uiso 1 1 calc R . .
H56F H 0.6857 0.6126 0.8595 0.048 Uiso 1 1 calc R . .
C57 C 0.88349(18) 0.54059(11) 0.64815(10) 0.0212(5) Uani 1 1 d . . .
H57 H 0.9056 0.5673 0.6128 0.025 Uiso 1 1 calc R . .
C57A C 0.9763(2) 0.52050(13) 0.67515(11) 0.0317(6) Uani 1 1 d . . .
H57A H 1.0353 0.4936 0.6504 0.048 Uiso 1 1 calc R . .
H57B H 0.9554 0.4946 0.7100 0.048 Uiso 1 1 calc R . .
H57C H 0.9977 0.5604 0.6823 0.048 Uiso 1 1 calc R . .
C57B C 0.8525(2) 0.47810(13) 0.63538(11) 0.0327(6) Uani 1 1 d . . .
H57D H 0.9128 0.4518 0.6109 0.049 Uiso 1 1 calc R . .
H57E H 0.7943 0.4909 0.6173 0.049 Uiso 1 1 calc R . .
H57F H 0.8305 0.4516 0.6698 0.049 Uiso 1 1 calc R . .
C63 C 0.82845(18) 0.83163(11) 0.69130(9) 0.0188(4) Uani 1 1 d . . .
C64 C 0.76792(19) 0.86140(12) 0.73942(9) 0.0217(5) Uani 1 1 d . . .
H64 H 0.7844 0.8944 0.7572 0.026 Uiso 1 1 calc R . .
C65 C 0.67972(18) 0.83338(11) 0.75594(9) 0.0189(4) Uani 1 1 d . . .
C66 C 0.58828(19) 0.84775(12) 0.80508(9) 0.0234(5) Uani 1 1 d . . .
H66 H 0.5707 0.8045 0.8231 0.028 Uiso 1 1 calc R . .
C66A C 0.4919(2) 0.88845(13) 0.78727(11) 0.0345(6) Uani 1 1 d . . .
H66A H 0.4332 0.8971 0.8198 0.052 Uiso 1 1 calc R . .
H66B H 0.4726 0.8636 0.7619 0.052 Uiso 1 1 calc R . .
H66C H 0.5081 0.9307 0.7687 0.052 Uiso 1 1 calc R . .
C66B C 0.6162(2) 0.88387(14) 0.84732(10) 0.0372(7) Uani 1 1 d . . .
H66D H 0.5555 0.8924 0.8790 0.056 Uiso 1 1 calc R . .
H66E H 0.6350 0.9261 0.8302 0.056 Uiso 1 1 calc R . .
H66F H 0.6757 0.8562 0.8598 0.056 Uiso 1 1 calc R . .
C67 C 0.93431(18) 0.84251(12) 0.65720(10) 0.0230(5) Uani 1 1 d . . .
H67 H 0.9618 0.8073 0.6302 0.028 Uiso 1 1 calc R . .
C67A C 0.9298(2) 0.90949(15) 0.62470(14) 0.0426(7) Uani 1 1 d . . .
H67A H 1.0006 0.9138 0.6032 0.064 Uiso 1 1 calc R . .
H67B H 0.9022 0.9450 0.6503 0.064 Uiso 1 1 calc R . .
H67C H 0.8838 0.9128 0.5997 0.064 Uiso 1 1 calc R . .
C67B C 1.0111(2) 0.83524(18) 0.69341(13) 0.0427(7) Uani 1 1 d . . .
H67D H 1.0796 0.8423 0.6705 0.064 Uiso 1 1 calc R . .
H67E H 1.0186 0.7905 0.7117 0.064 Uiso 1 1 calc R . .
H67F H 0.9846 0.8682 0.7213 0.064 Uiso 1 1 calc R . .
B1 B 0.90667(18) 0.81403(12) 0.46835(10) 0.0158(5) Uani 1 1 d . . .
H1L H 0.9435(18) 0.8397(11) 0.4314(9) 0.012(6) Uiso 1 1 d . . .
B2 B 0.6132(2) 0.73964(13) 0.72127(10) 0.0176(5) Uani 1 1 d . . .
H2L H 0.5572(18) 0.7430(11) 0.7627(9) 0.012(6) Uiso 1 1 d . . .
Yb2 Yb 0.830875(7) 0.764262(4) 0.088321(4) 0.01262(2) Uani 1 1 d . . .
N11' N 0.89947(15) 0.83153(9) -0.04159(7) 0.0174(4) Uani 1 1 d . . .
N12' N 0.82657(14) 0.84824(9) 0.00716(8) 0.0182(4) Uani 1 1 d . . .
N21' N 0.91929(14) 0.70434(9) -0.03646(7) 0.0160(4) Uani 1 1 d . . .
N22' N 0.87640(14) 0.68047(9) 0.01642(7) 0.0155(4) Uani 1 1 d . . .
N31' N 1.05285(14) 0.75887(9) -0.01047(7) 0.0174(4) Uani 1 1 d . . .
N32' N 1.01686(14) 0.77878(9) 0.04276(7) 0.0157(4) Uani 1 1 d . . .
N41' N 0.77526(13) 0.65087(9) 0.18987(7) 0.0149(3) Uani 1 1 d . . .
N42' N 0.86534(13) 0.66986(9) 0.15689(7) 0.0150(3) Uani 1 1 d . . .
N51' N 0.68552(13) 0.76693(9) 0.21932(7) 0.0152(4) Uani 1 1 d . . .
N52' N 0.74631(14) 0.80726(9) 0.18336(7) 0.0160(4) Uani 1 1 d . . .
N61' N 0.60982(13) 0.71241(9) 0.15721(7) 0.0145(3) Uani 1 1 d . . .
N62' N 0.64693(13) 0.74507(9) 0.10705(7) 0.0152(4) Uani 1 1 d . . .
C13' C 0.78460(18) 0.91239(11) -0.00020(10) 0.0206(5) Uani 1 1 d . . .
C14' C 0.8275(2) 0.93713(12) -0.05336(10) 0.0269(5) Uani 1 1 d . . .
H14' H 0.8097 0.9808 -0.0692 0.032 Uiso 1 1 calc R . .
C15' C 0.9010(2) 0.88525(11) -0.07824(10) 0.0235(5) Uani 1 1 d . . .
C16' C 0.9807(2) 0.88718(13) -0.13265(10) 0.0330(6) Uani 1 1 d . . .
H16' H 0.9987 0.8423 -0.1476 0.040 Uiso 1 1 calc R . .
C17' C 0.70671(19) 0.95109(12) 0.04456(11) 0.0271(5) Uani 1 1 d . . .
H17' H 0.6958 0.9218 0.0793 0.033 Uiso 1 1 calc R . .
C18A C 1.0795(2) 0.90401(15) -0.12394(12) 0.0439(8) Uani 1 1 d . . .
H18A H 1.1316 0.9052 -0.1594 0.066 Uiso 1 1 calc R . .
H18B H 1.1083 0.8702 -0.0984 0.066 Uiso 1 1 calc R . .
H18C H 1.0625 0.9475 -0.1084 0.066 Uiso 1 1 calc R . .
C18B C 0.9358(3) 0.93800(15) -0.17404(12) 0.0515(9) Uani 1 1 d . . .
H18D H 0.9886 0.9386 -0.2093 0.077 Uiso 1 1 calc R . .
H18E H 0.9171 0.9822 -0.1596 0.077 Uiso 1 1 calc R . .
H18F H 0.8730 0.9257 -0.1796 0.077 Uiso 1 1 calc R . .
C19A C 0.7491(2) 1.01068(14) 0.05431(12) 0.0383(7) Uani 1 1 d . . .
H19A H 0.6980 1.0358 0.0837 0.057 Uiso 1 1 calc R . .
H19B H 0.7609 1.0394 0.0203 0.057 Uiso 1 1 calc R . .
H19C H 0.8155 0.9949 0.0651 0.057 Uiso 1 1 calc R . .
C19B C 0.6013(2) 0.97570(14) 0.02951(14) 0.0427(7) Uani 1 1 d . . .
H19D H 0.5517 1.0008 0.0594 0.064 Uiso 1 1 calc R . .
H19E H 0.5733 0.9376 0.0240 0.064 Uiso 1 1 calc R . .
H19F H 0.6113 1.0045 -0.0045 0.064 Uiso 1 1 calc R . .
C23' C 0.84734(16) 0.62428(10) 0.01115(9) 0.0159(4) Uani 1 1 d . . .
C24' C 0.87015(17) 0.61137(11) -0.04460(9) 0.0176(4) Uani 1 1 d . . .
H24' H 0.8569 0.5747 -0.0593 0.021 Uiso 1 1 calc R . .
C25' C 0.91561(17) 0.66271(11) -0.07366(9) 0.0174(4) Uani 1 1 d . . .
C26' C 0.95069(19) 0.67645(12) -0.13521(9) 0.0222(5) Uani 1 1 d . . .
H26' H 1.0201 0.6906 -0.1436 0.027 Uiso 1 1 calc R . .
C27' C 0.79877(17) 0.58171(11) 0.05970(9) 0.0181(4) Uani 1 1 d . . .
H27' H 0.7937 0.6029 0.0943 0.022 Uiso 1 1 calc R . .
C28A C 0.9650(2) 0.61407(13) -0.16548(10) 0.0332(6) Uani 1 1 d . . .
H28A H 0.9882 0.6242 -0.2053 0.050 Uiso 1 1 calc R . .
H28B H 0.8981 0.5988 -0.1572 0.050 Uiso 1 1 calc R . .
H28C H 1.0179 0.5792 -0.1534 0.050 Uiso 1 1 calc R . .
C28B C 0.8726(2) 0.73297(13) -0.15561(10) 0.0294(6) Uani 1 1 d . . .
H28D H 0.8971 0.7413 -0.1956 0.044 Uiso 1 1 calc R . .
H28E H 0.8673 0.7733 -0.1373 0.044 Uiso 1 1 calc R . .
H28F H 0.8035 0.7205 -0.1470 0.044 Uiso 1 1 calc R . .
C29A C 0.68852(19) 0.57589(13) 0.05779(11) 0.0280(5) Uani 1 1 d . . .
H29A H 0.6587 0.5481 0.0899 0.042 Uiso 1 1 calc R . .
H29B H 0.6921 0.5556 0.0239 0.042 Uiso 1 1 calc R . .
H29C H 0.6439 0.6202 0.0584 0.042 Uiso 1 1 calc R . .
C29B C 0.86748(19) 0.51229(11) 0.06117(10) 0.0245(5) Uani 1 1 d . . .
H29D H 0.8349 0.4854 0.0930 0.037 Uiso 1 1 calc R . .
H29E H 0.9372 0.5160 0.0642 0.037 Uiso 1 1 calc R . .
H29F H 0.8742 0.4912 0.0272 0.037 Uiso 1 1 calc R . .
C33' C 1.10121(17) 0.78456(11) 0.05883(9) 0.0176(4) Uani 1 1 d . . .
C34' C 1.19224(17) 0.76755(12) 0.01700(10) 0.0230(5) Uani 1 1 d . . .
H34' H 1.2624 0.7671 0.0182 0.028 Uiso 1 1 calc R . .
C35' C 1.15906(17) 0.75159(12) -0.02615(10) 0.0219(5) Uani 1 1 d . . .
C36' C 1.22315(19) 0.72732(14) -0.08133(10) 0.0279(5) Uani 1 1 d . . .
H36' H 1.1898 0.7533 -0.1104 0.034 Uiso 1 1 calc R . .
C37' C 1.08962(17) 0.81332(11) 0.11272(9) 0.0193(4) Uani 1 1 d . . .
H37' H 1.0177 0.8112 0.1363 0.023 Uiso 1 1 calc R . .
C38A C 1.2213(2) 0.65369(14) -0.08409(11) 0.0341(6) Uani 1 1 d . . .
H38A H 1.2627 0.6387 -0.1202 0.051 Uiso 1 1 calc R . .
H38B H 1.1486 0.6482 -0.0787 0.051 Uiso 1 1 calc R . .
H38C H 1.2513 0.6273 -0.0551 0.051 Uiso 1 1 calc R . .
C38B C 1.3356(2) 0.73954(18) -0.09322(13) 0.0449(8) Uani 1 1 d . . .
H38D H 1.3753 0.7238 -0.1294 0.067 Uiso 1 1 calc R . .
H38E H 1.3695 0.7155 -0.0647 0.067 Uiso 1 1 calc R . .
H38F H 1.3340 0.7872 -0.0932 0.067 Uiso 1 1 calc R . .
C39A C 1.0998(2) 0.88641(12) 0.10142(12) 0.0332(6) Uani 1 1 d . . .
H39A H 1.0921 0.9057 0.1363 0.050 Uiso 1 1 calc R . .
H39B H 1.0448 0.9106 0.0836 0.050 Uiso 1 1 calc R . .
H39C H 1.1689 0.8896 0.0771 0.050 Uiso 1 1 calc R . .
C39B C 1.1697(2) 0.77650(13) 0.14430(11) 0.0297(6) Uani 1 1 d . . .
H39D H 1.1580 0.7973 0.1790 0.045 Uiso 1 1 calc R . .
H39E H 1.2408 0.7784 0.1219 0.045 Uiso 1 1 calc R . .
H39F H 1.1618 0.7301 0.1523 0.045 Uiso 1 1 calc R . .
C43' C 0.94446(16) 0.61915(10) 0.16073(9) 0.0147(4) Uani 1 1 d . . .
C44' C 0.90662(17) 0.56735(11) 0.19553(9) 0.0186(4) Uani 1 1 d . . .
H44' H 0.9465 0.5259 0.2051 0.022 Uiso 1 1 calc R . .
C45' C 0.79999(17) 0.58849(11) 0.21307(9) 0.0176(4) Uani 1 1 d . . .
C46' C 0.71972(18) 0.55070(12) 0.24904(10) 0.0223(5) Uani 1 1 d . . .
H46' H 0.6616 0.5836 0.2705 0.027 Uiso 1 1 calc R . .
C47' C 1.05607(16) 0.62318(11) 0.13105(9) 0.0172(4) Uani 1 1 d . . .
H47' H 1.0606 0.6712 0.1234 0.021 Uiso 1 1 calc R . .
C48A C 0.6732(3) 0.51725(19) 0.21371(14) 0.0560(10) Uani 1 1 d . . .
H48A H 0.6208 0.4932 0.2375 0.084 Uiso 1 1 calc R . .
H48B H 0.7291 0.4860 0.1910 0.084 Uiso 1 1 calc R . .
H48C H 0.6396 0.5509 0.1898 0.084 Uiso 1 1 calc R . .
C48B C 0.7659(2) 0.50180(18) 0.29014(15) 0.0578(11) Uani 1 1 d . . .
H48D H 0.7118 0.4784 0.3130 0.087 Uiso 1 1 calc R . .
H48E H 0.7912 0.5258 0.3137 0.087 Uiso 1 1 calc R . .
H48F H 0.8246 0.4697 0.2703 0.087 Uiso 1 1 calc R . .
C49A C 1.09010(19) 0.59099(14) 0.07584(10) 0.0281(5) Uani 1 1 d . . .
H49A H 1.1630 0.5947 0.0580 0.042 Uiso 1 1 calc R . .
H49B H 1.0445 0.6136 0.0520 0.042 Uiso 1 1 calc R . .
H49C H 1.0847 0.5440 0.0822 0.042 Uiso 1 1 calc R . .
C49B C 1.13081(18) 0.59169(13) 0.16751(10) 0.0244(5) Uani 1 1 d . . .
H49D H 1.2030 0.5947 0.1476 0.037 Uiso 1 1 calc R . .
H49E H 1.1256 0.5450 0.1769 0.037 Uiso 1 1 calc R . .
H49F H 1.1117 0.6153 0.2014 0.037 Uiso 1 1 calc R . .
C53' C 0.74336(17) 0.85867(11) 0.21163(9) 0.0191(4) Uani 1 1 d . . .
C54' C 0.68029(18) 0.85258(12) 0.26513(9) 0.0231(5) Uani 1 1 d . . .
H54' H 0.6647 0.8828 0.2931 0.028 Uiso 1 1 calc R . .
C55' C 0.64548(16) 0.79412(12) 0.26900(9) 0.0183(4) Uani 1 1 d . . .
C56' C 0.57833(18) 0.76240(13) 0.31816(9) 0.0223(5) Uani 1 1 d . . .
H56' H 0.5312 0.7400 0.3049 0.027 Uiso 1 1 calc R . .
C57' C 0.79954(18) 0.91459(11) 0.18775(10) 0.0224(5) Uani 1 1 d . . .
H57' H 0.8320 0.9085 0.1477 0.027 Uiso 1 1 calc R . .
C58A C 0.6464(2) 0.70994(16) 0.34827(11) 0.0375(7) Uani 1 1 d . . .
H58A H 0.6013 0.6896 0.3801 0.056 Uiso 1 1 calc R . .
H58B H 0.6942 0.7308 0.3609 0.056 Uiso 1 1 calc R . .
H58C H 0.6873 0.6757 0.3231 0.056 Uiso 1 1 calc R . .
C58B C 0.5097(2) 0.81495(15) 0.35703(10) 0.0342(6) Uani 1 1 d . . .
H58D H 0.4661 0.7935 0.3888 0.051 Uiso 1 1 calc R . .
H58E H 0.4645 0.8469 0.3374 0.051 Uiso 1 1 calc R . .
H58F H 0.5546 0.8381 0.3698 0.051 Uiso 1 1 calc R . .
C59A C 0.8864(2) 0.91498(14) 0.21661(11) 0.0291(6) Uani 1 1 d . . .
H59A H 0.9226 0.9517 0.2004 0.044 Uiso 1 1 calc R . .
H59B H 0.9368 0.8729 0.2119 0.044 Uiso 1 1 calc R . .
H59C H 0.8554 0.9206 0.2560 0.044 Uiso 1 1 calc R . .
C59B C 0.7212(2) 0.98068(13) 0.19366(12) 0.0341(6) Uani 1 1 d . . .
H59D H 0.7582 1.0171 0.1778 0.051 Uiso 1 1 calc R . .
H59E H 0.6881 0.9868 0.2328 0.051 Uiso 1 1 calc R . .
H59F H 0.6671 0.9804 0.1741 0.051 Uiso 1 1 calc R . .
C63' C 0.57187(16) 0.75343(11) 0.07972(9) 0.0175(4) Uani 1 1 d . . .
C64' C 0.48666(17) 0.72634(11) 0.11139(9) 0.0202(5) Uani 1 1 d . . .
H64' H 0.4236 0.7255 0.1014 0.024 Uiso 1 1 calc R . .
C65' C 0.51297(16) 0.70086(11) 0.16040(9) 0.0174(4) Uani 1 1 d . . .
C66' C 0.44586(17) 0.66925(12) 0.21008(10) 0.0216(5) Uani 1 1 d . . .
H66' H 0.4926 0.6429 0.2332 0.026 Uiso 1 1 calc R . .
C67' C 0.58218(17) 0.78880(12) 0.02327(9) 0.0208(5) Uani 1 1 d . . .
H67' H 0.6329 0.8192 0.0188 0.025 Uiso 1 1 calc R . .
C68A C 0.3675(2) 0.72224(15) 0.24463(11) 0.0358(6) Uani 1 1 d . . .
H68A H 0.3247 0.7010 0.2768 0.054 Uiso 1 1 calc R . .
H68B H 0.3218 0.7491 0.2224 0.054 Uiso 1 1 calc R . .
H68C H 0.4054 0.7508 0.2569 0.054 Uiso 1 1 calc R . .
C68B C 0.3883(2) 0.62254(16) 0.19273(13) 0.0421(7) Uani 1 1 d . . .
H68D H 0.3453 0.6026 0.2256 0.063 Uiso 1 1 calc R . .
H68E H 0.4396 0.5875 0.1719 0.063 Uiso 1 1 calc R . .
H68F H 0.3430 0.6475 0.1695 0.063 Uiso 1 1 calc R . .
C69A C 0.6243(2) 0.74119(15) -0.02273(11) 0.0386(7) Uani 1 1 d . . .
H69A H 0.6301 0.7664 -0.0585 0.058 Uiso 1 1 calc R . .
H69B H 0.5762 0.7105 -0.0190 0.058 Uiso 1 1 calc R . .
H69C H 0.6937 0.7160 -0.0203 0.058 Uiso 1 1 calc R . .
C69B C 0.47671(19) 0.83106(13) 0.01762(11) 0.0275(5) Uani 1 1 d . . .
H69D H 0.4851 0.8539 -0.0192 0.041 Uiso 1 1 calc R . .
H69E H 0.4524 0.8639 0.0456 0.041 Uiso 1 1 calc R . .
H69F H 0.4250 0.8024 0.0229 0.041 Uiso 1 1 calc R . .
B3 B 0.9758(2) 0.76367(12) -0.04766(10) 0.0169(5) Uani 1 1 d . . .
H3L H 1.0206(18) 0.7634(12) -0.0897(10) 0.014(6) Uiso 1 1 d . . .
B4 B 0.66913(18) 0.70058(12) 0.20362(10) 0.0158(5) Uani 1 1 d . . .
H4L H 0.6182(17) 0.6776(11) 0.2418(9) 0.009(5) Uiso 1 1 d . . .
C110 C 0.3570(8) 0.6546(4) 0.4037(4) 0.053(2) Uiso 0.592(7) 1 d P A 1
H11A H 0.3371 0.6797 0.4368 0.079 Uiso 0.592(7) 1 calc PR A 1
H11B H 0.2950 0.6567 0.3896 0.079 Uiso 0.592(7) 1 calc PR A 1
H11C H 0.4102 0.6737 0.3754 0.079 Uiso 0.592(7) 1 calc PR A 1
C111 C 0.4031(7) 0.5806(5) 0.4185(4) 0.089(3) Uiso 0.592(7) 1 d P A 1
H11D H 0.4650 0.5792 0.4332 0.107 Uiso 0.592(7) 1 calc PR A 1
H11E H 0.3498 0.5625 0.4483 0.107 Uiso 0.592(7) 1 calc PR A 1
C112 C 0.4346(6) 0.5374(4) 0.3721(3) 0.0517(18) Uiso 0.592(7) 1 d P A 1
H11F H 0.4949 0.5516 0.3446 0.062 Uiso 0.592(7) 1 calc PR A 1
H11G H 0.3758 0.5435 0.3541 0.062 Uiso 0.592(7) 1 calc PR A 1
C113 C 0.4647(6) 0.4656(4) 0.3880(3) 0.073(2) Uiso 0.592(7) 1 d P A 1
H11H H 0.5260 0.4618 0.4038 0.087 Uiso 0.592(7) 1 calc PR A 1
H11I H 0.4064 0.4554 0.4191 0.087 Uiso 0.592(7) 1 calc PR A 1
C114 C 0.4860(10) 0.4204(7) 0.3590(6) 0.115(5) Uiso 0.592(7) 1 d P A 1
H11J H 0.5014 0.3786 0.3807 0.173 Uiso 0.592(7) 1 calc PR A 1
H11K H 0.5477 0.4256 0.3290 0.173 Uiso 0.592(7) 1 calc PR A 1
H11L H 0.4265 0.4201 0.3436 0.173 Uiso 0.592(7) 1 calc PR A 1
C210 C 0.341(2) 0.6492(13) 0.4131(10) 0.145(11) Uiso 0.408(7) 1 d P A 2
H21A H 0.3239 0.6949 0.3977 0.217 Uiso 0.408(7) 1 calc PR A 2
H21B H 0.3850 0.6474 0.4387 0.217 Uiso 0.408(7) 1 calc PR A 2
H21C H 0.2754 0.6343 0.4329 0.217 Uiso 0.408(7) 1 calc PR A 2
C211 C 0.3951(8) 0.6068(5) 0.3695(4) 0.059(3) Uiso 0.408(7) 1 d P A 2
H21D H 0.4603 0.6223 0.3489 0.071 Uiso 0.408(7) 1 calc PR A 2
H21E H 0.3505 0.6086 0.3435 0.071 Uiso 0.408(7) 1 calc PR A 2
C212 C 0.4223(13) 0.5355(8) 0.3931(7) 0.092(5) Uiso 0.408(7) 1 d P A 2
H21F H 0.3616 0.5238 0.4217 0.110 Uiso 0.408(7) 1 calc PR A 2
H21G H 0.4826 0.5304 0.4099 0.110 Uiso 0.408(7) 1 calc PR A 2
C213 C 0.4518(9) 0.4885(5) 0.3425(5) 0.069(3) Uiso 0.408(7) 1 d P A 2
H21H H 0.3900 0.4991 0.3264 0.083 Uiso 0.408(7) 1 calc PR A 2
H21I H 0.5088 0.5058 0.3147 0.083 Uiso 0.408(7) 1 calc PR A 2
C214 C 0.4824(7) 0.4193(5) 0.3429(4) 0.040(2) Uiso 0.408(7) 1 d P A 2
H21J H 0.4961 0.4052 0.3054 0.060 Uiso 0.408(7) 1 calc PR A 2
H21K H 0.4261 0.3987 0.3672 0.060 Uiso 0.408(7) 1 calc PR A 2
H21L H 0.5463 0.4055 0.3563 0.060 Uiso 0.408(7) 1 calc PR A 2
C115 C 0.9037(3) 0.08208(18) 0.71013(15) 0.0515(9) Uani 1 1 d . . .
H11M H 0.9416 0.0854 0.6712 0.077 Uiso 1 1 calc R . .
H11N H 0.9286 0.0384 0.7269 0.077 Uiso 1 1 calc R . .
H11O H 0.9162 0.1168 0.7296 0.077 Uiso 1 1 calc R . .
C116 C 0.7880(3) 0.09075(19) 0.71425(14) 0.0529(9) Uani 1 1 d . . .
H11P H 0.7649 0.1344 0.6960 0.064 Uiso 1 1 calc R . .
H11Q H 0.7773 0.0563 0.6933 0.064 Uiso 1 1 calc R . .
C117 C 0.7186(2) 0.08686(15) 0.77134(12) 0.0382(7) Uani 1 1 d . . .
H11R H 0.7437 0.0440 0.7901 0.046 Uiso 1 1 calc R . .
H11S H 0.7272 0.1225 0.7918 0.046 Uiso 1 1 calc R . .
C118 C 0.6040(3) 0.09277(19) 0.77552(14) 0.0516(9) Uani 1 1 d . . .
H11T H 0.5814 0.1323 0.7521 0.062 Uiso 1 1 calc R . .
H11U H 0.5946 0.0534 0.7598 0.062 Uiso 1 1 calc R . .
C119 C 0.5329(3) 0.09842(17) 0.83145(14) 0.0517(8) Uani 1 1 d . . .
H11V H 0.4602 0.1021 0.8291 0.078 Uiso 1 1 calc R . .
H11W H 0.5392 0.1380 0.8473 0.078 Uiso 1 1 calc R . .
H11$ H 0.5521 0.0589 0.8549 0.078 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 N62 2.4776(18) . ?
Yb1 N42 2.4870(17) . ?
Yb1 N12 2.5279(18) . ?
Yb1 N22 2.5297(18) . ?
Yb1 N32 2.5500(18) . ?
Yb1 N52 2.5889(18) . ?
Yb2 N42' 2.4982(17) . ?
Yb2 N62' 2.5021(17) . ?
Yb2 N22' 2.5215(18) . ?
Yb2 N12' 2.5248(18) . ?
Yb2 N32' 2.5281(17) . ?
Yb2 N52' 2.5396(18) . ?
N51 C55 1.357(3) . ?
N51 N52 1.385(2) . ?
N51 B2 1.551(3) . ?
N52 C53 1.336(3) . ?
N41 C45 1.361(3) . ?
N41 N42 1.378(2) . ?
N41 B2 1.561(3) . ?
N42 C43 1.339(3) . ?
N61 C65 1.364(3) . ?
N61 N62 1.380(2) . ?
N61 B2 1.554(3) . ?
N62 C63 1.336(3) . ?
N21 C25 1.363(3) . ?
N21 N22 1.382(2) . ?
N21 B1 1.547(3) . ?
N22 C23 1.346(3) . ?
N11 C15 1.361(3) . ?
N11 N12 1.378(2) . ?
N11 B1 1.555(3) . ?
N12 C13 1.340(3) . ?
N31 C35 1.359(3) . ?
N31 N32 1.380(2) . ?
N31 B1 1.550(3) . ?
N32 C33 1.336(3) . ?
N11' C15' 1.358(3) . ?
N11' N12' 1.382(3) . ?
N11' B3 1.548(3) . ?
N12' C13' 1.337(3) . ?
N21' C25' 1.362(3) . ?
N21' N22' 1.383(2) . ?
N21' B3 1.539(3) . ?
N22' C23' 1.334(3) . ?
N31' C35' 1.358(3) . ?
N31' N32' 1.380(2) . ?
N31' B3 1.551(3) . ?
N32' C33' 1.333(3) . ?
N41' C45' 1.362(3) . ?
N41' N42' 1.381(2) . ?
N41' B4 1.552(3) . ?
N42' C43' 1.339(3) . ?
N51' C55' 1.361(3) . ?
N51' N52' 1.381(2) . ?
N51' B4 1.546(3) . ?
N52' C53' 1.336(3) . ?
N61' C65' 1.354(3) . ?
N61' N62' 1.383(2) . ?
N61' B4 1.550(3) . ?
N62' C63' 1.336(3) . ?
B2 H2L 1.11(2) . ?
B1 H1L 1.07(2) . ?
B3 H3L 1.07(2) . ?
B4 H4L 1.14(2) . ?
C53 C54 1.399(3) . ?
C53 C57 1.500(3) . ?
C54 C55 1.380(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.504(3) . ?
C56 C56B 1.519(3) . ?
C56 C56A 1.530(3) . ?
C56 H56 1.0000 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57 C57B 1.532(3) . ?
C57 C57A 1.533(3) . ?
C57 H57 1.0000 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C43 C44 1.396(3) . ?
C43 C47 1.504(3) . ?
C44 C45 1.376(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.505(3) . ?
C46 C46B 1.517(4) . ?
C46 C46A 1.535(4) . ?
C46 H46 1.0000 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47 C47A 1.518(4) . ?
C47 C47B 1.522(4) . ?
C47 H47 1.0000 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C63 C64 1.397(3) . ?
C63 C67 1.504(3) . ?
C64 C65 1.376(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.504(3) . ?
C66 C66A 1.529(3) . ?
C66 C66B 1.532(4) . ?
C66 H66 1.0000 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67 C67A 1.521(4) . ?
C67 C67B 1.522(4) . ?
C67 H67 1.0000 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C23 C24 1.402(3) . ?
C23 C27 1.503(3) . ?
C24 C25 1.375(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.507(3) . ?
C26 C26B 1.527(3) . ?
C26 C26A 1.531(4) . ?
C26 H26 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C27A 1.528(3) . ?
C27 C27B 1.531(3) . ?
C27 H27 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C13 C14 1.394(3) . ?
C13 C17 1.501(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.504(3) . ?
C16 C16B 1.525(3) . ?
C16 C16A 1.527(3) . ?
C16 H16 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C17A 1.512(4) . ?
C17 C17B 1.525(4) . ?
C17 H17 1.0000 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C33 C34 1.400(3) . ?
C33 C37 1.500(3) . ?
C34 C35 1.374(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.507(3) . ?
C36 C36A 1.531(3) . ?
C36 C36B 1.535(4) . ?
C36 H36 1.0000 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C37B 1.529(3) . ?
C37 C37A 1.532(3) . ?
C37 H37 1.0000 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C13' C14' 1.395(3) . ?
C13' C17' 1.497(3) . ?
C14' C15' 1.378(3) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.503(3) . ?
C16' C18A 1.518(4) . ?
C16' C18B 1.535(4) . ?
C16' H16' 1.0000 . ?
C17' C19B 1.530(4) . ?
C17' C19A 1.533(4) . ?
C17' H17' 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C23' C24' 1.401(3) . ?
C23' C27' 1.506(3) . ?
C24' C25' 1.377(3) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.508(3) . ?
C26' C28A 1.527(3) . ?
C26' C28B 1.532(3) . ?
C26' H26' 1.0000 . ?
C27' C29A 1.526(3) . ?
C27' C29B 1.533(3) . ?
C27' H27' 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C33' C34' 1.399(3) . ?
C33' C37' 1.503(3) . ?
C34' C35' 1.375(3) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.508(3) . ?
C36' C38B 1.533(4) . ?
C36' C38A 1.538(4) . ?
C36' H36' 1.0000 . ?
C37' C39B 1.525(3) . ?
C37' C39A 1.533(3) . ?
C37' H37' 1.0000 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C43' C44' 1.397(3) . ?
C43' C47' 1.506(3) . ?
C44' C45' 1.373(3) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.508(3) . ?
C46' C48A 1.511(4) . ?
C46' C48B 1.517(3) . ?
C46' H46' 1.0000 . ?
C47' C49A 1.529(3) . ?
C47' C49B 1.530(3) . ?
C47' H47' 1.0000 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C53' C54' 1.398(3) . ?
C53' C57' 1.497(3) . ?
C54' C55' 1.371(3) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.501(3) . ?
C56' C58A 1.528(3) . ?
C56' C58B 1.528(3) . ?
C56' H56' 1.0000 . ?
C57' C59A 1.531(3) . ?
C57' C59B 1.532(3) . ?
C57' H57' 1.0000 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C63' C64' 1.397(3) . ?
C63' C67' 1.506(3) . ?
C64' C65' 1.387(3) . ?
C64' H64' 0.9500 . ?
C65' C66' 1.507(3) . ?
C66' C68A 1.522(4) . ?
C66' C68B 1.523(4) . ?
C66' H66' 1.0000 . ?
C67' C69A 1.522(4) . ?
C67' C69B 1.530(3) . ?
C67' H67' 1.0000 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C110 C111 1.563(14) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.473(12) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.489(11) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.192(13) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C210 C211 1.43(3) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 C212 1.529(18) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C212 C213 1.609(19) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.402(15) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C214 H21L 0.9800 . ?
C115 C116 1.503(5) . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C116 C117 1.498(4) . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C117 C118 1.497(4) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C118 C119 1.481(5) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C119 H11V 0.9800 . ?
C119 H11W 0.9800 . ?
C119 H11$ 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
N62 Yb1 N42 86.51(6) . . ?
N62 Yb1 N12 99.25(6) . . ?
N42 Yb1 N12 165.21(6) . . ?
N62 Yb1 N22 83.57(6) . . ?
N42 Yb1 N22 85.22(6) . . ?
N12 Yb1 N22 81.93(6) . . ?
N62 Yb1 N32 164.13(6) . . ?
N42 Yb1 N32 99.47(6) . . ?
N12 Yb1 N32 71.61(6) . . ?
N22 Yb1 N32 82.31(6) . . ?
N62 Yb1 N52 73.52(6) . . ?
N42 Yb1 N52 76.31(6) . . ?
N12 Yb1 N52 118.34(6) . . ?
N22 Yb1 N52 151.18(6) . . ?
N32 Yb1 N52 122.11(6) . . ?
N42' Yb2 N62' 88.33(6) . . ?
N42' Yb2 N22' 87.90(6) . . ?
N62' Yb2 N22' 86.10(6) . . ?
N42' Yb2 N12' 169.24(6) . . ?
N62' Yb2 N12' 98.28(6) . . ?
N22' Yb2 N12' 84.11(6) . . ?
N42' Yb2 N32' 100.06(6) . . ?
N62' Yb2 N32' 164.32(6) . . ?
N22' Yb2 N32' 81.04(6) . . ?
N12' Yb2 N32' 71.61(6) . . ?
N42' Yb2 N52' 73.14(6) . . ?
N62' Yb2 N52' 76.79(6) . . ?
N22' Yb2 N52' 154.59(6) . . ?
N12' Yb2 N52' 116.55(6) . . ?
N32' Yb2 N52' 118.23(6) . . ?
C55 N51 N52 110.30(17) . . ?
C55 N51 B2 126.52(18) . . ?
N52 N51 B2 123.17(17) . . ?
C53 N52 N51 105.59(17) . . ?
C53 N52 Yb1 139.51(14) . . ?
N51 N52 Yb1 114.90(12) . . ?
C45 N41 N42 109.65(17) . . ?
C45 N41 B2 128.49(18) . . ?
N42 N41 B2 121.21(17) . . ?
C43 N42 N41 106.49(17) . . ?
C43 N42 Yb1 135.09(14) . . ?
N41 N42 Yb1 118.41(13) . . ?
C65 N61 N62 109.57(18) . . ?
C65 N61 B2 127.78(18) . . ?
N62 N61 B2 122.38(17) . . ?
C63 N62 N61 106.59(17) . . ?
C63 N62 Yb1 134.43(15) . . ?
N61 N62 Yb1 116.06(13) . . ?
C25 N21 N22 109.87(17) . . ?
C25 N21 B1 127.57(18) . . ?
N22 N21 B1 122.14(17) . . ?
C23 N22 N21 106.16(17) . . ?
C23 N22 Yb1 136.53(14) . . ?
N21 N22 Yb1 115.32(12) . . ?
C15 N11 N12 109.98(17) . . ?
C15 N11 B1 127.30(18) . . ?
N12 N11 B1 121.69(17) . . ?
C13 N12 N11 106.22(17) . . ?
C13 N12 Yb1 135.69(15) . . ?
N11 N12 Yb1 113.28(12) . . ?
C35 N31 N32 109.99(17) . . ?
C35 N31 B1 127.98(18) . . ?
N32 N31 B1 121.56(17) . . ?
C33 N32 N31 106.09(17) . . ?
C33 N32 Yb1 135.19(14) . . ?
N31 N32 Yb1 116.99(13) . . ?
C15' N11' N12' 109.74(18) . . ?
C15' N11' B3 127.32(19) . . ?
N12' N11' B3 122.43(17) . . ?
C13' N12' N11' 106.15(18) . . ?
C13' N12' Yb2 136.17(15) . . ?
N11' N12' Yb2 116.28(12) . . ?
C25' N21' N22' 109.84(17) . . ?
C25' N21' B3 127.42(18) . . ?
N22' N21' B3 122.16(17) . . ?
C23' N22' N21' 106.21(17) . . ?
C23' N22' Yb2 136.69(14) . . ?
N21' N22' Yb2 114.36(12) . . ?
C35' N31' N32' 109.64(18) . . ?
C35' N31' B3 127.88(19) . . ?
N32' N31' B3 120.66(17) . . ?
C33' N32' N31' 106.35(17) . . ?
C33' N32' Yb2 137.09(15) . . ?
N31' N32' Yb2 113.93(12) . . ?
C45' N41' N42' 109.51(17) . . ?
C45' N41' B4 127.96(18) . . ?
N42' N41' B4 121.77(17) . . ?
C43' N42' N41' 106.33(17) . . ?
C43' N42' Yb2 136.23(14) . . ?
N41' N42' Yb2 113.68(12) . . ?
C55' N51' N52' 109.95(18) . . ?
C55' N51' B4 126.81(18) . . ?
N52' N51' B4 123.24(17) . . ?
C53' N52' N51' 105.96(17) . . ?
C53' N52' Yb2 139.12(15) . . ?
N51' N52' Yb2 114.90(13) . . ?
C65' N61' N62' 110.04(17) . . ?
C65' N61' B4 127.51(18) . . ?
N62' N61' B4 122.02(17) . . ?
C63' N62' N61' 106.32(17) . . ?
C63' N62' Yb2 137.44(14) . . ?
N61' N62' Yb2 116.02(12) . . ?
N51 B2 N61 110.53(18) . . ?
N51 B2 N41 109.60(19) . . ?
N61 B2 N41 114.31(18) . . ?
N51 B2 H2L 107.4(12) . . ?
N61 B2 H2L 106.4(12) . . ?
N41 B2 H2L 108.4(12) . . ?
N21 B1 N31 113.13(18) . . ?
N21 B1 N11 112.04(18) . . ?
N31 B1 N11 109.15(17) . . ?
N21 B1 H1L 106.6(12) . . ?
N31 B1 H1L 108.8(12) . . ?
N11 B1 H1L 106.9(12) . . ?
N21' B3 N11' 113.19(18) . . ?
N21' B3 N31' 112.36(18) . . ?
N11' B3 N31' 109.06(18) . . ?
N21' B3 H3L 107.6(13) . . ?
N11' B3 H3L 106.4(13) . . ?
N31' B3 H3L 107.9(12) . . ?
N51' B4 N61' 110.90(17) . . ?
N51' B4 N41' 110.41(17) . . ?
N61' B4 N41' 113.73(18) . . ?
N51' B4 H4L 107.5(11) . . ?
N61' B4 H4L 107.9(11) . . ?
N41' B4 H4L 106.1(11) . . ?
N52 C53 C54 110.9(2) . . ?
N52 C53 C57 122.9(2) . . ?
C54 C53 C57 126.2(2) . . ?
C55 C54 C53 105.6(2) . . ?
C55 C54 H54 127.2 . . ?
C53 C54 H54 127.2 . . ?
N51 C55 C54 107.54(19) . . ?
N51 C55 C56 123.9(2) . . ?
C54 C55 C56 128.5(2) . . ?
C55 C56 C56B 111.1(2) . . ?
C55 C56 C56A 110.5(2) . . ?
C56B C56 C56A 110.8(2) . . ?
C55 C56 H56 108.1 . . ?
C56B C56 H56 108.1 . . ?
C56A C56 H56 108.1 . . ?
C56 C56A H56A 109.5 . . ?
C56 C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C56 C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C56 C56B H56D 109.5 . . ?
C56 C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C56 C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C53 C57 C57B 110.7(2) . . ?
C53 C57 C57A 110.3(2) . . ?
C57B C57 C57A 109.4(2) . . ?
C53 C57 H57 108.8 . . ?
C57B C57 H57 108.8 . . ?
C57A C57 H57 108.8 . . ?
C57 C57A H57A 109.5 . . ?
C57 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C57 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C57 C57B H57D 109.5 . . ?
C57 C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C57 C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
N42 C43 C44 110.1(2) . . ?
N42 C43 C47 121.95(19) . . ?
C44 C43 C47 128.0(2) . . ?
C45 C44 C43 106.1(2) . . ?
C45 C44 H44 126.9 . . ?
C43 C44 H44 126.9 . . ?
N41 C45 C44 107.63(19) . . ?
N41 C45 C46 125.7(2) . . ?
C44 C45 C46 126.6(2) . . ?
C45 C46 C46B 110.3(2) . . ?
C45 C46 C46A 110.0(2) . . ?
C46B C46 C46A 110.8(3) . . ?
C45 C46 H46 108.6 . . ?
C46B C46 H46 108.6 . . ?
C46A C46 H46 108.6 . . ?
C46 C46A H46A 109.5 . . ?
C46 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C46 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C46 C46B H46D 109.5 . . ?
C46 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C46 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43 C47 C47A 112.0(2) . . ?
C43 C47 C47B 110.7(2) . . ?
C47A C47 C47B 110.3(2) . . ?
C43 C47 H47 107.9 . . ?
C47A C47 H47 107.9 . . ?
C47B C47 H47 107.9 . . ?
C47 C47A H47A 109.5 . . ?
C47 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C47 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C47 C47B H47D 109.5 . . ?
C47 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C47 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N62 C63 C64 110.1(2) . . ?
N62 C63 C67 121.5(2) . . ?
C64 C63 C67 128.4(2) . . ?
C65 C64 C63 106.2(2) . . ?
C65 C64 H64 126.9 . . ?
C63 C64 H64 126.9 . . ?
N61 C65 C64 107.52(19) . . ?
N61 C65 C66 124.0(2) . . ?
C64 C65 C66 128.5(2) . . ?
C65 C66 C66A 110.75(19) . . ?
C65 C66 C66B 111.1(2) . . ?
C66A C66 C66B 110.4(2) . . ?
C65 C66 H66 108.2 . . ?
C66A C66 H66 108.2 . . ?
C66B C66 H66 108.2 . . ?
C66 C66A H66A 109.5 . . ?
C66 C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C66 C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C66 C66B H66D 109.5 . . ?
C66 C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C66 C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C63 C67 C67A 113.0(2) . . ?
C63 C67 C67B 110.6(2) . . ?
C67A C67 C67B 109.7(2) . . ?
C63 C67 H67 107.8 . . ?
C67A C67 H67 107.8 . . ?
C67B C67 H67 107.8 . . ?
C67 C67A H67A 109.5 . . ?
C67 C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C67 C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C67 C67B H67D 109.5 . . ?
C67 C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C67 C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
N22 C23 C24 110.07(19) . . ?
N22 C23 C27 124.12(19) . . ?
C24 C23 C27 125.80(19) . . ?
C25 C24 C23 106.12(19) . . ?
C25 C24 H24 126.9 . . ?
C23 C24 H24 126.9 . . ?
N21 C25 C24 107.78(19) . . ?
N21 C25 C26 123.68(19) . . ?
C24 C25 C26 128.4(2) . . ?
C25 C26 C26B 111.5(2) . . ?
C25 C26 C26A 109.8(2) . . ?
C26B C26 C26A 110.7(2) . . ?
C25 C26 H26 108.3 . . ?
C26B C26 H26 108.3 . . ?
C26A C26 H26 108.3 . . ?
C26 C26A H26A 109.5 . . ?
C26 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C26 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C26 C26B H26D 109.5 . . ?
C26 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C26 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C23 C27 C27A 111.30(19) . . ?
C23 C27 C27B 110.46(19) . . ?
C27A C27 C27B 109.2(2) . . ?
C23 C27 H27 108.6 . . ?
C27A C27 H27 108.6 . . ?
C27B C27 H27 108.6 . . ?
C27 C27A H27A 109.5 . . ?
C27 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C27 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C27 C27B H27D 109.5 . . ?
C27 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C27 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N12 C13 C14 110.3(2) . . ?
N12 C13 C17 120.8(2) . . ?
C14 C13 C17 128.6(2) . . ?
C15 C14 C13 106.1(2) . . ?
C15 C14 H14 126.9 . . ?
C13 C14 H14 126.9 . . ?
N11 C15 C14 107.34(19) . . ?
N11 C15 C16 123.6(2) . . ?
C14 C15 C16 129.1(2) . . ?
C15 C16 C16B 110.7(2) . . ?
C15 C16 C16A 111.6(2) . . ?
C16B C16 C16A 110.4(2) . . ?
C15 C16 H16 108.0 . . ?
C16B C16 H16 108.0 . . ?
C16A C16 H16 108.0 . . ?
C16 C16A H16A 109.5 . . ?
C16 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C16 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C16 C16B H16D 109.5 . . ?
C16 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C16 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13 C17 C17A 109.0(2) . . ?
C13 C17 C17B 112.2(2) . . ?
C17A C17 C17B 110.1(2) . . ?
C13 C17 H17 108.5 . . ?
C17A C17 H17 108.5 . . ?
C17B C17 H17 108.5 . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17 C17B H17D 109.5 . . ?
C17 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C17 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N32 C33 C34 110.35(19) . . ?
N32 C33 C37 122.34(19) . . ?
C34 C33 C37 127.2(2) . . ?
C35 C34 C33 106.0(2) . . ?
C35 C34 H34 127.0 . . ?
C33 C34 H34 127.0 . . ?
N31 C35 C34 107.60(19) . . ?
N31 C35 C36 124.3(2) . . ?
C34 C35 C36 128.0(2) . . ?
C35 C36 C36A 109.7(2) . . ?
C35 C36 C36B 111.4(2) . . ?
C36A C36 C36B 110.8(2) . . ?
C35 C36 H36 108.3 . . ?
C36A C36 H36 108.3 . . ?
C36B C36 H36 108.3 . . ?
C36 C36A H36A 109.5 . . ?
C36 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C36 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C36 C36B H36D 109.5 . . ?
C36 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C36 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C33 C37 C37B 111.8(2) . . ?
C33 C37 C37A 108.95(19) . . ?
C37B C37 C37A 109.8(2) . . ?
C33 C37 H37 108.8 . . ?
C37B C37 H37 108.8 . . ?
C37A C37 H37 108.8 . . ?
C37 C37A H37A 109.5 . . ?
C37 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C37 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C37 C37B H37D 109.5 . . ?
C37 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C37 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N12' C13' C14' 110.5(2) . . ?
N12' C13' C17' 123.0(2) . . ?
C14' C13' C17' 126.4(2) . . ?
C15' C14' C13' 105.9(2) . . ?
C15' C14' H14' 127.1 . . ?
C13' C14' H14' 127.1 . . ?
N11' C15' C14' 107.7(2) . . ?
N11' C15' C16' 123.8(2) . . ?
C14' C15' C16' 128.0(2) . . ?
C15' C16' C18A 109.4(2) . . ?
C15' C16' C18B 110.5(3) . . ?
C18A C16' C18B 110.8(2) . . ?
C15' C16' H16' 108.7 . . ?
C18A C16' H16' 108.7 . . ?
C18B C16' H16' 108.7 . . ?
C13' C17' C19B 111.1(2) . . ?
C13' C17' C19A 109.7(2) . . ?
C19B C17' C19A 109.3(2) . . ?
C13' C17' H17' 108.9 . . ?
C19B C17' H17' 108.9 . . ?
C19A C17' H17' 108.9 . . ?
C16' C18A H18A 109.5 . . ?
C16' C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16' C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16' C18B H18D 109.5 . . ?
C16' C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16' C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17' C19A H19A 109.5 . . ?
C17' C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17' C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17' C19B H19D 109.5 . . ?
C17' C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17' C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N22' C23' C24' 110.46(19) . . ?
N22' C23' C27' 123.03(19) . . ?
C24' C23' C27' 126.5(2) . . ?
C25' C24' C23' 105.90(19) . . ?
C25' C24' H24' 127.0 . . ?
C23' C24' H24' 127.0 . . ?
N21' C25' C24' 107.58(19) . . ?
N21' C25' C26' 123.2(2) . . ?
C24' C25' C26' 129.1(2) . . ?
C25' C26' C28A 111.0(2) . . ?
C25' C26' C28B 110.79(19) . . ?
C28A C26' C28B 110.5(2) . . ?
C25' C26' H26' 108.1 . . ?
C28A C26' H26' 108.1 . . ?
C28B C26' H26' 108.1 . . ?
C23' C27' C29A 111.19(19) . . ?
C23' C27' C29B 110.56(18) . . ?
C29A C27' C29B 109.58(19) . . ?
C23' C27' H27' 108.5 . . ?
C29A C27' H27' 108.5 . . ?
C29B C27' H27' 108.5 . . ?
C26' C28A H28A 109.5 . . ?
C26' C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26' C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26' C28B H28D 109.5 . . ?
C26' C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26' C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27' C29A H29A 109.5 . . ?
C27' C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27' C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27' C29B H29D 109.5 . . ?
C27' C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27' C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N32' C33' C34' 110.4(2) . . ?
N32' C33' C37' 120.62(19) . . ?
C34' C33' C37' 128.6(2) . . ?
C35' C34' C33' 105.7(2) . . ?
C35' C34' H34' 127.1 . . ?
C33' C34' H34' 127.1 . . ?
N31' C35' C34' 107.9(2) . . ?
N31' C35' C36' 122.8(2) . . ?
C34' C35' C36' 129.3(2) . . ?
C35' C36' C38B 111.1(2) . . ?
C35' C36' C38A 110.4(2) . . ?
C38B C36' C38A 111.7(2) . . ?
C35' C36' H36' 107.8 . . ?
C38B C36' H36' 107.8 . . ?
C38A C36' H36' 107.8 . . ?
C33' C37' C39B 113.32(19) . . ?
C33' C37' C39A 108.75(19) . . ?
C39B C37' C39A 109.7(2) . . ?
C33' C37' H37' 108.3 . . ?
C39B C37' H37' 108.3 . . ?
C39A C37' H37' 108.3 . . ?
C36' C38A H38A 109.5 . . ?
C36' C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C36' C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36' C38B H38D 109.5 . . ?
C36' C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36' C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37' C39A H39A 109.5 . . ?
C37' C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37' C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37' C39B H39D 109.5 . . ?
C37' C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37' C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
N42' C43' C44' 110.26(18) . . ?
N42' C43' C47' 121.10(18) . . ?
C44' C43' C47' 128.62(19) . . ?
C45' C44' C43' 106.04(19) . . ?
C45' C44' H44' 127.0 . . ?
C43' C44' H44' 127.0 . . ?
N41' C45' C44' 107.85(19) . . ?
N41' C45' C46' 123.76(19) . . ?
C44' C45' C46' 128.3(2) . . ?
C45' C46' C48A 110.2(2) . . ?
C45' C46' C48B 111.5(2) . . ?
C48A C46' C48B 112.0(3) . . ?
C45' C46' H46' 107.7 . . ?
C48A C46' H46' 107.7 . . ?
C48B C46' H46' 107.7 . . ?
C43' C47' C49A 112.21(19) . . ?
C43' C47' C49B 110.53(18) . . ?
C49A C47' C49B 110.34(19) . . ?
C43' C47' H47' 107.9 . . ?
C49A C47' H47' 107.9 . . ?
C49B C47' H47' 107.9 . . ?
C46' C48A H48A 109.5 . . ?
C46' C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46' C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46' C48B H48D 109.5 . . ?
C46' C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46' C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47' C49A H49A 109.5 . . ?
C47' C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47' C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47' C49B H49D 109.5 . . ?
C47' C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47' C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N52' C53' C54' 110.5(2) . . ?
N52' C53' C57' 123.5(2) . . ?
C54' C53' C57' 126.1(2) . . ?
C55' C54' C53' 106.1(2) . . ?
C55' C54' H54' 127.0 . . ?
C53' C54' H54' 127.0 . . ?
N51' C55' C54' 107.54(19) . . ?
N51' C55' C56' 124.1(2) . . ?
C54' C55' C56' 128.3(2) . . ?
C55' C56' C58A 110.56(19) . . ?
C55' C56' C58B 110.5(2) . . ?
C58A C56' C58B 110.8(2) . . ?
C55' C56' H56' 108.3 . . ?
C58A C56' H56' 108.3 . . ?
C58B C56' H56' 108.3 . . ?
C53' C57' C59A 110.5(2) . . ?
C53' C57' C59B 109.7(2) . . ?
C59A C57' C59B 110.2(2) . . ?
C53' C57' H57' 108.8 . . ?
C59A C57' H57' 108.8 . . ?
C59B C57' H57' 108.8 . . ?
C56' C58A H58A 109.5 . . ?
C56' C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C56' C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C56' C58B H58D 109.5 . . ?
C56' C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C56' C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57' C59A H59A 109.5 . . ?
C57' C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57' C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57' C59B H59D 109.5 . . ?
C57' C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57' C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
N62' C63' C64' 110.29(19) . . ?
N62' C63' C67' 122.31(19) . . ?
C64' C63' C67' 127.4(2) . . ?
C65' C64' C63' 105.93(19) . . ?
C65' C64' H64' 127.0 . . ?
C63' C64' H64' 127.0 . . ?
N61' C65' C64' 107.41(19) . . ?
N61' C65' C66' 125.0(2) . . ?
C64' C65' C66' 127.5(2) . . ?
C65' C66' C68A 110.4(2) . . ?
C65' C66' C68B 110.9(2) . . ?
C68A C66' C68B 110.1(2) . . ?
C65' C66' H66' 108.4 . . ?
C68A C66' H66' 108.4 . . ?
C68B C66' H66' 108.4 . . ?
C63' C67' C69A 112.5(2) . . ?
C63' C67' C69B 110.69(19) . . ?
C69A C67' C69B 109.7(2) . . ?
C63' C67' H67' 107.9 . . ?
C69A C67' H67' 107.9 . . ?
C69B C67' H67' 107.9 . . ?
C66' C68A H68A 109.5 . . ?
C66' C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C66' C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C66' C68B H68D 109.5 . . ?
C66' C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C66' C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67' C69A H69A 109.5 . . ?
C67' C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C67' C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67' C69B H69D 109.5 . . ?
C67' C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67' C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C110 114.6(7) . . ?
C112 C111 H11D 108.6 . . ?
C110 C111 H11D 108.6 . . ?
C112 C111 H11E 108.6 . . ?
C110 C111 H11E 108.6 . . ?
H11D C111 H11E 107.6 . . ?
C111 C112 C113 114.2(7) . . ?
C111 C112 H11F 108.7 . . ?
C113 C112 H11F 108.7 . . ?
C111 C112 H11G 108.7 . . ?
C113 C112 H11G 108.7 . . ?
H11F C112 H11G 107.6 . . ?
C114 C113 C112 127.2(10) . . ?
C114 C113 H11H 105.5 . . ?
C112 C113 H11H 105.5 . . ?
C114 C113 H11I 105.5 . . ?
C112 C113 H11I 105.5 . . ?
H11H C113 H11I 106.1 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C211 C210 H21A 109.5 . . ?
C211 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C211 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C210 C211 C212 109.9(13) . . ?
C210 C211 H21D 109.7 . . ?
C212 C211 H21D 109.7 . . ?
C210 C211 H21E 109.7 . . ?
C212 C211 H21E 109.7 . . ?
H21D C211 H21E 108.2 . . ?
C211 C212 C213 106.8(11) . . ?
C211 C212 H21F 110.4 . . ?
C213 C212 H21F 110.4 . . ?
C211 C212 H21G 110.4 . . ?
C213 C212 H21G 110.4 . . ?
H21F C212 H21G 108.6 . . ?
C214 C213 C212 128.7(11) . . ?
C214 C213 H21H 105.1 . . ?
C212 C213 H21H 105.1 . . ?
C214 C213 H21I 105.1 . . ?
C212 C213 H21I 105.1 . . ?
H21H C213 H21I 105.9 . . ?
C213 C214 H21J 109.5 . . ?
C213 C214 H21K 109.5 . . ?
H21J C214 H21K 109.5 . . ?
C213 C214 H21L 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C116 C115 H11M 109.5 . . ?
C116 C115 H11N 109.5 . . ?
H11M C115 H11N 109.5 . . ?
C116 C115 H11O 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C117 C116 C115 116.1(3) . . ?
C117 C116 H11P 108.2 . . ?
C115 C116 H11P 108.2 . . ?
C117 C116 H11Q 108.2 . . ?
C115 C116 H11Q 108.2 . . ?
H11P C116 H11Q 107.4 . . ?
C118 C117 C116 116.3(3) . . ?
C118 C117 H11R 108.2 . . ?
C116 C117 H11R 108.2 . . ?
C118 C117 H11S 108.2 . . ?
C116 C117 H11S 108.2 . . ?
H11R C117 H11S 107.4 . . ?
C119 C118 C117 116.7(3) . . ?
C119 C118 H11T 108.1 . . ?
C117 C118 H11T 108.1 . . ?
C119 C118 H11U 108.1 . . ?
C117 C118 H11U 108.1 . . ?
H11T C118 H11U 107.3 . . ?
C118 C119 H11V 109.5 . . ?
C118 C119 H11W 109.5 . . ?
H11V C119 H11W 109.5 . . ?
C118 C119 H11$ 109.5 . . ?
H11V C119 H11$ 109.5 . . ?
H11W C119 H11$ 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
C55 N51 N52 C53 -0.9(2) . . . . ?
B2 N51 N52 C53 178.5(2) . . . . ?
C55 N51 N52 Yb1 178.24(14) . . . . ?
B2 N51 N52 Yb1 -2.4(2) . . . . ?
N62 Yb1 N52 C53 -133.3(2) . . . . ?
N42 Yb1 N52 C53 136.3(2) . . . . ?
N12 Yb1 N52 C53 -41.5(2) . . . . ?
N22 Yb1 N52 C53 -172.0(2) . . . . ?
N32 Yb1 N52 C53 43.6(3) . . . . ?
N62 Yb1 N52 N51 48.01(14) . . . . ?
N42 Yb1 N52 N51 -42.37(14) . . . . ?
N12 Yb1 N52 N51 139.78(13) . . . . ?
N22 Yb1 N52 N51 9.3(2) . . . . ?
N32 Yb1 N52 N51 -135.07(13) . . . . ?
C45 N41 N42 C43 0.4(2) . . . . ?
B2 N41 N42 C43 171.9(2) . . . . ?
C45 N41 N42 Yb1 179.54(14) . . . . ?
B2 N41 N42 Yb1 -9.0(2) . . . . ?
N62 Yb1 N42 C43 153.5(2) . . . . ?
N12 Yb1 N42 C43 40.0(4) . . . . ?
N22 Yb1 N42 C43 69.7(2) . . . . ?
N32 Yb1 N42 C43 -11.7(2) . . . . ?
N52 Yb1 N42 C43 -132.6(2) . . . . ?
N62 Yb1 N42 N41 -25.33(15) . . . . ?
N12 Yb1 N42 N41 -138.9(2) . . . . ?
N22 Yb1 N42 N41 -109.15(15) . . . . ?
N32 Yb1 N42 N41 169.48(14) . . . . ?
N52 Yb1 N42 N41 48.55(14) . . . . ?
C65 N61 N62 C63 -0.1(2) . . . . ?
B2 N61 N62 C63 -174.50(18) . . . . ?
C65 N61 N62 Yb1 -163.55(13) . . . . ?
B2 N61 N62 Yb1 22.0(2) . . . . ?
N42 Yb1 N62 C63 -138.7(2) . . . . ?
N12 Yb1 N62 C63 27.5(2) . . . . ?
N22 Yb1 N62 C63 -53.2(2) . . . . ?
N32 Yb1 N62 C63 -25.9(3) . . . . ?
N52 Yb1 N62 C63 144.5(2) . . . . ?
N42 Yb1 N62 N61 18.83(13) . . . . ?
N12 Yb1 N62 N61 -174.88(13) . . . . ?
N22 Yb1 N62 N61 104.41(14) . . . . ?
N32 Yb1 N62 N61 131.7(2) . . . . ?
N52 Yb1 N62 N61 -57.92(13) . . . . ?
C25 N21 N22 C23 -0.4(2) . . . . ?
B1 N21 N22 C23 172.62(19) . . . . ?
C25 N21 N22 Yb1 166.19(13) . . . . ?
B1 N21 N22 Yb1 -20.8(2) . . . . ?
N62 Yb1 N22 C23 -51.5(2) . . . . ?
N42 Yb1 N22 C23 35.5(2) . . . . ?
N12 Yb1 N22 C23 -151.8(2) . . . . ?
N32 Yb1 N22 C23 135.8(2) . . . . ?
N52 Yb1 N22 C23 -14.3(3) . . . . ?
N62 Yb1 N22 N21 147.37(14) . . . . ?
N42 Yb1 N22 N21 -125.61(14) . . . . ?
N12 Yb1 N22 N21 47.04(13) . . . . ?
N32 Yb1 N22 N21 -25.37(13) . . . . ?
N52 Yb1 N22 N21 -175.49(12) . . . . ?
C15 N11 N12 C13 -0.9(2) . . . . ?
B1 N11 N12 C13 168.35(18) . . . . ?
C15 N11 N12 Yb1 158.61(14) . . . . ?
B1 N11 N12 Yb1 -32.2(2) . . . . ?
N62 Yb1 N12 C13 48.5(2) . . . . ?
N42 Yb1 N12 C13 160.5(2) . . . . ?
N22 Yb1 N12 C13 130.6(2) . . . . ?
N32 Yb1 N12 C13 -144.9(2) . . . . ?
N52 Yb1 N12 C13 -27.7(2) . . . . ?
N62 Yb1 N12 N11 -102.69(14) . . . . ?
N42 Yb1 N12 N11 9.4(3) . . . . ?
N22 Yb1 N12 N11 -20.61(13) . . . . ?
N32 Yb1 N12 N11 63.92(13) . . . . ?
N52 Yb1 N12 N11 -178.88(12) . . . . ?
C35 N31 N32 C33 -0.1(2) . . . . ?
B1 N31 N32 C33 -172.79(18) . . . . ?
C35 N31 N32 Yb1 167.20(13) . . . . ?
B1 N31 N32 Yb1 -5.5(2) . . . . ?
N62 Yb1 N32 C33 174.0(2) . . . . ?
N42 Yb1 N32 C33 -74.9(2) . . . . ?
N12 Yb1 N32 C33 117.3(2) . . . . ?
N22 Yb1 N32 C33 -158.7(2) . . . . ?
N52 Yb1 N32 C33 4.8(2) . . . . ?
N62 Yb1 N32 N31 11.4(3) . . . . ?
N42 Yb1 N32 N31 122.60(13) . . . . ?
N12 Yb1 N32 N31 -45.23(13) . . . . ?
N22 Yb1 N32 N31 38.78(13) . . . . ?
N52 Yb1 N32 N31 -157.68(12) . . . . ?
C15' N11' N12' C13' -0.3(2) . . . . ?
B3 N11' N12' C13' 172.0(2) . . . . ?
C15' N11' N12' Yb2 -169.01(14) . . . . ?
B3 N11' N12' Yb2 3.3(2) . . . . ?
N42' Yb2 N12' C13' -157.9(3) . . . . ?
N62' Yb2 N12' C13' 74.6(2) . . . . ?
N22' Yb2 N12' C13' 159.8(2) . . . . ?
N32' Yb2 N12' C13' -117.7(2) . . . . ?
N52' Yb2 N12' C13' -4.7(2) . . . . ?
N42' Yb2 N12' N11' 6.3(4) . . . . ?
N62' Yb2 N12' N11' -121.15(14) . . . . ?
N22' Yb2 N12' N11' -35.97(14) . . . . ?
N32' Yb2 N12' N11' 46.52(14) . . . . ?
N52' Yb2 N12' N11' 159.54(13) . . . . ?
C25' N21' N22' C23' 0.3(2) . . . . ?
B3 N21' N22' C23' -171.59(18) . . . . ?
C25' N21' N22' Yb2 -164.17(13) . . . . ?
B3 N21' N22' Yb2 23.9(2) . . . . ?
N42' Yb2 N22' C23' 51.7(2) . . . . ?
N62' Yb2 N22' C23' -36.8(2) . . . . ?
N12' Yb2 N22' C23' -135.5(2) . . . . ?
N32' Yb2 N22' C23' 152.2(2) . . . . ?
N52' Yb2 N22' C23' 10.6(3) . . . . ?
N42' Yb2 N22' N21' -150.31(13) . . . . ?
N62' Yb2 N22' N21' 121.22(13) . . . . ?
N12' Yb2 N22' N21' 22.47(13) . . . . ?
N32' Yb2 N22' N21' -49.79(13) . . . . ?
N52' Yb2 N22' N21' 168.58(13) . . . . ?
C35' N31' N32' C33' 1.0(2) . . . . ?
B3 N31' N32' C33' -164.82(19) . . . . ?
C35' N31' N32' Yb2 -163.85(14) . . . . ?
B3 N31' N32' Yb2 30.3(2) . . . . ?
N42' Yb2 N32' C33' -49.5(2) . . . . ?
N62' Yb2 N32' C33' -171.0(2) . . . . ?
N22' Yb2 N32' C33' -135.7(2) . . . . ?
N12' Yb2 N32' C33' 137.5(2) . . . . ?
N52' Yb2 N32' C33' 26.7(2) . . . . ?
N42' Yb2 N32' N31' 108.89(14) . . . . ?
N62' Yb2 N32' N31' -12.6(3) . . . . ?
N22' Yb2 N32' N31' 22.65(13) . . . . ?
N12' Yb2 N32' N31' -64.08(13) . . . . ?
N52' Yb2 N32' N31' -174.94(12) . . . . ?
C45' N41' N42' C43' -0.7(2) . . . . ?
B4 N41' N42' C43' 170.18(18) . . . . ?
C45' N41' N42' Yb2 161.17(14) . . . . ?
B4 N41' N42' Yb2 -28.0(2) . . . . ?
N62' Yb2 N42' C43' 139.8(2) . . . . ?
N22' Yb2 N42' C43' 53.6(2) . . . . ?
N12' Yb2 N42' C43' 11.6(5) . . . . ?
N32' Yb2 N42' C43' -26.9(2) . . . . ?
N52' Yb2 N42' C43' -143.5(2) . . . . ?
N62' Yb2 N42' N41' -14.57(14) . . . . ?
N22' Yb2 N42' N41' -100.73(14) . . . . ?
N12' Yb2 N42' N41' -142.8(3) . . . . ?
N32' Yb2 N42' N41' 178.76(13) . . . . ?
N52' Yb2 N42' N41' 62.13(13) . . . . ?
C55' N51' N52' C53' 0.4(2) . . . . ?
B4 N51' N52' C53' -178.84(18) . . . . ?
C55' N51' N52' Yb2 179.12(13) . . . . ?
B4 N51' N52' Yb2 -0.1(2) . . . . ?
N42' Yb2 N52' C53' 130.3(2) . . . . ?
N62' Yb2 N52' C53' -137.4(2) . . . . ?
N22' Yb2 N52' C53' 173.64(19) . . . . ?
N12' Yb2 N52' C53' -44.7(2) . . . . ?
N32' Yb2 N52' C53' 37.7(2) . . . . ?
N42' Yb2 N52' N51' -47.86(13) . . . . ?
N62' Yb2 N52' N51' 44.42(13) . . . . ?
N22' Yb2 N52' N51' -4.5(2) . . . . ?
N12' Yb2 N52' N51' 137.18(13) . . . . ?
N32' Yb2 N52' N51' -140.40(13) . . . . ?
C65' N61' N62' C63' 0.1(2) . . . . ?
B4 N61' N62' C63' -172.92(18) . . . . ?
C65' N61' N62' Yb2 -175.45(13) . . . . ?
B4 N61' N62' Yb2 11.5(2) . . . . ?
N42' Yb2 N62' C63' -151.0(2) . . . . ?
N22' Yb2 N62' C63' -63.0(2) . . . . ?
N12' Yb2 N62' C63' 20.5(2) . . . . ?
N32' Yb2 N62' C63' -28.2(4) . . . . ?
N52' Yb2 N62' C63' 135.9(2) . . . . ?
N42' Yb2 N62' N61' 22.66(14) . . . . ?
N22' Yb2 N62' N61' 110.67(14) . . . . ?
N12' Yb2 N62' N61' -165.86(13) . . . . ?
N32' Yb2 N62' N61' 145.52(19) . . . . ?
N52' Yb2 N62' N61' -50.41(13) . . . . ?
C55 N51 B2 N61 118.7(2) . . . . ?
N52 N51 B2 N61 -60.6(3) . . . . ?
C55 N51 B2 N41 -114.5(2) . . . . ?
N52 N51 B2 N41 66.3(2) . . . . ?
C65 N61 B2 N51 -123.7(2) . . . . ?
N62 N61 B2 N51 49.6(2) . . . . ?
C65 N61 B2 N41 112.1(2) . . . . ?
N62 N61 B2 N41 -74.6(2) . . . . ?
C45 N41 B2 N51 109.9(2) . . . . ?
N42 N41 B2 N51 -59.8(2) . . . . ?
C45 N41 B2 N61 -125.4(2) . . . . ?
N42 N41 B2 N61 64.9(3) . . . . ?
C25 N21 B1 N31 -110.6(2) . . . . ?
N22 N21 B1 N31 77.7(2) . . . . ?
C25 N21 B1 N11 125.5(2) . . . . ?
N22 N21 B1 N11 -46.2(3) . . . . ?
C35 N31 B1 N21 129.9(2) . . . . ?
N32 N31 B1 N21 -58.8(2) . . . . ?
C35 N31 B1 N11 -104.7(2) . . . . ?
N32 N31 B1 N11 66.6(2) . . . . ?
C15 N11 B1 N21 -109.5(2) . . . . ?
N12 N11 B1 N21 83.3(2) . . . . ?
C15 N11 B1 N31 124.4(2) . . . . ?
N12 N11 B1 N31 -42.8(2) . . . . ?
C25' N21' B3 N11' 110.6(2) . . . . ?
N22' N21' B3 N11' -79.0(2) . . . . ?
C25' N21' B3 N31' -125.4(2) . . . . ?
N22' N21' B3 N31' 45.0(3) . . . . ?
C15' N11' B3 N21' -129.4(2) . . . . ?
N12' N11' B3 N21' 59.7(3) . . . . ?
C15' N11' B3 N31' 104.7(2) . . . . ?
N12' N11' B3 N31' -66.2(2) . . . . ?
C35' N31' B3 N21' 114.8(2) . . . . ?
N32' N31' B3 N21' -82.2(2) . . . . ?
C35' N31' B3 N11' -118.9(2) . . . . ?
N32' N31' B3 N11' 44.1(2) . . . . ?
C55' N51' B4 N61' 116.7(2) . . . . ?
N52' N51' B4 N61' -64.3(2) . . . . ?
C55' N51' B4 N41' -116.4(2) . . . . ?
N52' N51' B4 N41' 62.7(2) . . . . ?
C65' N61' B4 N51' -114.8(2) . . . . ?
N62' N61' B4 N51' 56.9(2) . . . . ?
C65' N61' B4 N41' 120.0(2) . . . . ?
N62' N61' B4 N41' -68.3(2) . . . . ?
C45' N41' B4 N51' 124.1(2) . . . . ?
N42' N41' B4 N51' -44.9(3) . . . . ?
C45' N41' B4 N61' -110.5(2) . . . . ?
N42' N41' B4 N61' 80.5(2) . . . . ?
N51 N52 C53 C54 0.6(3) . . . . ?
Yb1 N52 C53 C54 -178.17(17) . . . . ?
N51 N52 C53 C57 -178.0(2) . . . . ?
Yb1 N52 C53 C57 3.2(4) . . . . ?
N52 C53 C54 C55 -0.1(3) . . . . ?
C57 C53 C54 C55 178.4(2) . . . . ?
N52 N51 C55 C54 0.8(3) . . . . ?
B2 N51 C55 C54 -178.5(2) . . . . ?
N52 N51 C55 C56 179.0(2) . . . . ?
B2 N51 C55 C56 -0.3(3) . . . . ?
C53 C54 C55 N51 -0.4(3) . . . . ?
C53 C54 C55 C56 -178.5(2) . . . . ?
N51 C55 C56 C56B -87.1(3) . . . . ?
C54 C55 C56 C56B 90.7(3) . . . . ?
N51 C55 C56 C56A 149.6(2) . . . . ?
C54 C55 C56 C56A -32.6(3) . . . . ?
N52 C53 C57 C57B -125.1(2) . . . . ?
C54 C53 C57 C57B 56.5(3) . . . . ?
N52 C53 C57 C57A 113.6(2) . . . . ?
C54 C53 C57 C57A -64.8(3) . . . . ?
N41 N42 C43 C44 -0.2(3) . . . . ?
Yb1 N42 C43 C44 -179.18(17) . . . . ?
N41 N42 C43 C47 -180.0(2) . . . . ?
Yb1 N42 C43 C47 1.1(4) . . . . ?
N42 C43 C44 C45 0.0(3) . . . . ?
C47 C43 C44 C45 179.7(2) . . . . ?
N42 N41 C45 C44 -0.4(3) . . . . ?
B2 N41 C45 C44 -171.1(2) . . . . ?
N42 N41 C45 C46 176.2(2) . . . . ?
B2 N41 C45 C46 5.5(4) . . . . ?
C43 C44 C45 N41 0.3(3) . . . . ?
C43 C44 C45 C46 -176.3(3) . . . . ?
N41 C45 C46 C46B -104.8(3) . . . . ?
C44 C45 C46 C46B 71.2(3) . . . . ?
N41 C45 C46 C46A 132.7(3) . . . . ?
C44 C45 C46 C46A -51.3(4) . . . . ?
N42 C43 C47 C47A -92.9(3) . . . . ?
C44 C43 C47 C47A 87.3(3) . . . . ?
N42 C43 C47 C47B 143.5(2) . . . . ?
C44 C43 C47 C47B -36.2(4) . . . . ?
N61 N62 C63 C64 -0.1(2) . . . . ?
Yb1 N62 C63 C64 158.94(16) . . . . ?
N61 N62 C63 C67 178.17(19) . . . . ?
Yb1 N62 C63 C67 -22.8(3) . . . . ?
N62 C63 C64 C65 0.2(3) . . . . ?
C67 C63 C64 C65 -177.9(2) . . . . ?
N62 N61 C65 C64 0.2(2) . . . . ?
B2 N61 C65 C64 174.3(2) . . . . ?
N62 N61 C65 C66 179.55(19) . . . . ?
B2 N61 C65 C66 -6.4(3) . . . . ?
C63 C64 C65 N61 -0.3(2) . . . . ?
C63 C64 C65 C66 -179.6(2) . . . . ?
N61 C65 C66 C66A -73.5(3) . . . . ?
C64 C65 C66 C66A 105.7(3) . . . . ?
N61 C65 C66 C66B 163.5(2) . . . . ?
C64 C65 C66 C66B -17.3(3) . . . . ?
N62 C63 C67 C67A 109.9(3) . . . . ?
C64 C63 C67 C67A -72.2(3) . . . . ?
N62 C63 C67 C67B -126.7(2) . . . . ?
C64 C63 C67 C67B 51.2(3) . . . . ?
N21 N22 C23 C24 0.2(2) . . . . ?
Yb1 N22 C23 C24 -162.13(16) . . . . ?
N21 N22 C23 C27 -179.5(2) . . . . ?
Yb1 N22 C23 C27 18.2(3) . . . . ?
N22 C23 C24 C25 0.1(3) . . . . ?
C27 C23 C24 C25 179.8(2) . . . . ?
N22 N21 C25 C24 0.5(2) . . . . ?
B1 N21 C25 C24 -172.0(2) . . . . ?
N22 N21 C25 C26 -174.9(2) . . . . ?
B1 N21 C25 C26 12.5(3) . . . . ?
C23 C24 C25 N21 -0.4(2) . . . . ?
C23 C24 C25 C26 174.7(2) . . . . ?
N21 C25 C26 C26B -162.1(2) . . . . ?
C24 C25 C26 C26B 23.5(3) . . . . ?
N21 C25 C26 C26A 74.9(3) . . . . ?
C24 C25 C26 C26A -99.6(3) . . . . ?
N22 C23 C27 C27A -115.0(2) . . . . ?
C24 C23 C27 C27A 65.4(3) . . . . ?
N22 C23 C27 C27B 123.5(2) . . . . ?
C24 C23 C27 C27B -56.1(3) . . . . ?
N11 N12 C13 C14 0.9(2) . . . . ?
Yb1 N12 C13 C14 -151.63(17) . . . . ?
N11 N12 C13 C17 -174.04(19) . . . . ?
Yb1 N12 C13 C17 33.4(3) . . . . ?
N12 C13 C14 C15 -0.6(3) . . . . ?
C17 C13 C14 C15 173.8(2) . . . . ?
N12 N11 C15 C14 0.5(2) . . . . ?
B1 N11 C15 C14 -168.0(2) . . . . ?
N12 N11 C15 C16 -178.8(2) . . . . ?
B1 N11 C15 C16 12.8(3) . . . . ?
C13 C14 C15 N11 0.1(3) . . . . ?
C13 C14 C15 C16 179.2(2) . . . . ?
N11 C15 C16 C16B -167.7(2) . . . . ?
C14 C15 C16 C16B 13.3(4) . . . . ?
N11 C15 C16 C16A 69.0(3) . . . . ?
C14 C15 C16 C16A -110.0(3) . . . . ?
N12 C13 C17 C17A 88.2(3) . . . . ?
C14 C13 C17 C17A -85.7(3) . . . . ?
N12 C13 C17 C17B -149.5(2) . . . . ?
C14 C13 C17 C17B 36.5(4) . . . . ?
N31 N32 C33 C34 -0.4(2) . . . . ?
Yb1 N32 C33 C34 -164.26(15) . . . . ?
N31 N32 C33 C37 175.29(19) . . . . ?
Yb1 N32 C33 C37 11.5(3) . . . . ?
N32 C33 C34 C35 0.8(3) . . . . ?
C37 C33 C34 C35 -174.7(2) . . . . ?
N32 N31 C35 C34 0.6(2) . . . . ?
B1 N31 C35 C34 172.7(2) . . . . ?
N32 N31 C35 C36 -175.51(19) . . . . ?
B1 N31 C35 C36 -3.4(3) . . . . ?
C33 C34 C35 N31 -0.8(2) . . . . ?
C33 C34 C35 C36 175.1(2) . . . . ?
N31 C35 C36 C36A 81.8(3) . . . . ?
C34 C35 C36 C36A -93.5(3) . . . . ?
N31 C35 C36 C36B -155.2(2) . . . . ?
C34 C35 C36 C36B 29.6(3) . . . . ?
N32 C33 C37 C37B 131.9(2) . . . . ?
C34 C33 C37 C37B -53.1(3) . . . . ?
N32 C33 C37 C37A -106.6(2) . . . . ?
C34 C33 C37 C37A 68.4(3) . . . . ?
N11' N12' C13' C14' 1.3(3) . . . . ?
Yb2 N12' C13' C14' 166.58(17) . . . . ?
N11' N12' C13' C17' -175.8(2) . . . . ?
Yb2 N12' C13' C17' -10.5(4) . . . . ?
N12' C13' C14' C15' -1.8(3) . . . . ?
C17' C13' C14' C15' 175.2(2) . . . . ?
N12' N11' C15' C14' -0.8(3) . . . . ?
B3 N11' C15' C14' -172.6(2) . . . . ?
N12' N11' C15' C16' 171.7(2) . . . . ?
B3 N11' C15' C16' -0.1(4) . . . . ?
C13' C14' C15' N11' 1.5(3) . . . . ?
C13' C14' C15' C16' -170.6(2) . . . . ?
N11' C15' C16' C18A -83.6(3) . . . . ?
C14' C15' C16' C18A 87.4(3) . . . . ?
N11' C15' C16' C18B 154.2(2) . . . . ?
C14' C15' C16' C18B -34.8(4) . . . . ?
N12' C13' C17' C19B -117.3(3) . . . . ?
C14' C13' C17' C19B 66.1(3) . . . . ?
N12' C13' C17' C19A 121.7(3) . . . . ?
C14' C13' C17' C19A -54.9(3) . . . . ?
N21' N22' C23' C24' -0.4(2) . . . . ?
Yb2 N22' C23' C24' 158.82(15) . . . . ?
N21' N22' C23' C27' 178.65(18) . . . . ?
Yb2 N22' C23' C27' -22.2(3) . . . . ?
N22' C23' C24' C25' 0.3(2) . . . . ?
C27' C23' C24' C25' -178.7(2) . . . . ?
N22' N21' C25' C24' -0.1(2) . . . . ?
B3 N21' C25' C24' 171.2(2) . . . . ?
N22' N21' C25' C26' 176.50(19) . . . . ?
B3 N21' C25' C26' -12.1(3) . . . . ?
C23' C24' C25' N21' -0.1(2) . . . . ?
C23' C24' C25' C26' -176.5(2) . . . . ?
N21' C25' C26' C28A 164.9(2) . . . . ?
C24' C25' C26' C28A -19.2(3) . . . . ?
N21' C25' C26' C28B -71.9(3) . . . . ?
C24' C25' C26' C28B 104.0(3) . . . . ?
N22' C23' C27' C29A 118.9(2) . . . . ?
C24' C23' C27' C29A -62.2(3) . . . . ?
N22' C23' C27' C29B -119.1(2) . . . . ?
C24' C23' C27' C29B 59.7(3) . . . . ?
N31' N32' C33' C34' -1.0(2) . . . . ?
Yb2 N32' C33' C34' 158.46(17) . . . . ?
N31' N32' C33' C37' 172.74(19) . . . . ?
Yb2 N32' C33' C37' -27.8(3) . . . . ?
N32' C33' C34' C35' 0.6(3) . . . . ?
C37' C33' C34' C35' -172.5(2) . . . . ?
N32' N31' C35' C34' -0.6(3) . . . . ?
B3 N31' C35' C34' 163.9(2) . . . . ?
N32' N31' C35' C36' 177.2(2) . . . . ?
B3 N31' C35' C36' -18.3(4) . . . . ?
C33' C34' C35' N31' 0.0(3) . . . . ?
C33' C34' C35' C36' -177.7(2) . . . . ?
N31' C35' C36' C38B 166.6(2) . . . . ?
C34' C35' C36' C38B -16.1(4) . . . . ?
N31' C35' C36' C38A -69.0(3) . . . . ?
C34' C35' C36' C38A 108.4(3) . . . . ?
N32' C33' C37' C39B 139.0(2) . . . . ?
C34' C33' C37' C39B -48.6(3) . . . . ?
N32' C33' C37' C39A -98.8(2) . . . . ?
C34' C33' C37' C39A 73.7(3) . . . . ?
N41' N42' C43' C44' 0.4(2) . . . . ?
Yb2 N42' C43' C44' -155.24(16) . . . . ?
N41' N42' C43' C47' -178.30(18) . . . . ?
Yb2 N42' C43' C47' 26.1(3) . . . . ?
N42' C43' C44' C45' 0.0(3) . . . . ?
C47' C43' C44' C45' 178.6(2) . . . . ?
N42' N41' C45' C44' 0.7(2) . . . . ?
B4 N41' C45' C44' -169.4(2) . . . . ?
N42' N41' C45' C46' -176.5(2) . . . . ?
B4 N41' C45' C46' 13.4(4) . . . . ?
C43' C44' C45' N41' -0.4(3) . . . . ?
C43' C44' C45' C46' 176.6(2) . . . . ?
N41' C45' C46' C48A 83.1(3) . . . . ?
C44' C45' C46' C48A -93.5(3) . . . . ?
N41' C45' C46' C48B -151.9(3) . . . . ?
C44' C45' C46' C48B 31.5(4) . . . . ?
N42' C43' C47' C49A -96.5(2) . . . . ?
C44' C43' C47' C49A 85.1(3) . . . . ?
N42' C43' C47' C49B 139.9(2) . . . . ?
C44' C43' C47' C49B -38.5(3) . . . . ?
N51' N52' C53' C54' -0.8(2) . . . . ?
Yb2 N52' C53' C54' -179.08(16) . . . . ?
N51' N52' C53' C57' 180.0(2) . . . . ?
Yb2 N52' C53' C57' 1.7(4) . . . . ?
N52' C53' C54' C55' 1.0(3) . . . . ?
C57' C53' C54' C55' -179.8(2) . . . . ?
N52' N51' C55' C54' 0.2(2) . . . . ?
B4 N51' C55' C54' 179.4(2) . . . . ?
N52' N51' C55' C56' -178.19(19) . . . . ?
B4 N51' C55' C56' 1.0(3) . . . . ?
C53' C54' C55' N51' -0.7(3) . . . . ?
C53' C54' C55' C56' 177.6(2) . . . . ?
N51' C55' C56' C58A 81.3(3) . . . . ?
C54' C55' C56' C58A -96.7(3) . . . . ?
N51' C55' C56' C58B -155.7(2) . . . . ?
C54' C55' C56' C58B 26.2(3) . . . . ?
N52' C53' C57' C59A -114.1(2) . . . . ?
C54' C53' C57' C59A 66.8(3) . . . . ?
N52' C53' C57' C59B 124.2(2) . . . . ?
C54' C53' C57' C59B -54.9(3) . . . . ?
N61' N62' C63' C64' -0.3(2) . . . . ?
Yb2 N62' C63' C64' 173.80(16) . . . . ?
N61' N62' C63' C67' 178.63(19) . . . . ?
Yb2 N62' C63' C67' -7.3(3) . . . . ?
N62' C63' C64' C65' 0.4(3) . . . . ?
C67' C63' C64' C65' -178.5(2) . . . . ?
N62' N61' C65' C64' 0.1(2) . . . . ?
B4 N61' C65' C64' 172.7(2) . . . . ?
N62' N61' C65' C66' -176.9(2) . . . . ?
B4 N61' C65' C66' -4.3(3) . . . . ?
C63' C64' C65' N61' -0.3(3) . . . . ?
C63' C64' C65' C66' 176.6(2) . . . . ?
N61' C65' C66' C68A 96.6(3) . . . . ?
C64' C65' C66' C68A -79.8(3) . . . . ?
N61' C65' C66' C68B -141.1(2) . . . . ?
C64' C65' C66' C68B 42.6(3) . . . . ?
N62' C63' C67' C69A 94.9(3) . . . . ?
C64' C63' C67' C69A -86.4(3) . . . . ?
N62' C63' C67' C69B -142.0(2) . . . . ?
C64' C63' C67' C69B 36.7(3) . . . . ?
C110 C111 C112 C113 -172.1(7) . . . . ?
C111 C112 C113 C114 174.5(11) . . . . ?
C210 C211 C212 C213 163.9(14) . . . . ?
C211 C212 C213 C214 179.9(11) . . . . ?
C115 C116 C117 C118 -177.7(3) . . . . ?
C116 C117 C118 C119 -171.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        30.91
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_tak1426
_database_code_depnum_ccdc_archive 'CCDC 1051400'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H95 B2 N13 Sm'
_chemical_formula_weight         1122.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.9942(10)
_cell_length_b                   13.6332(10)
_cell_length_c                   20.9744(16)
_cell_angle_alpha                104.2666(8)
_cell_angle_beta                 94.8690(8)
_cell_angle_gamma                115.6405(7)
_cell_volume                     3167.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.971
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_process_details   'SADABS 2014/2 (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27037
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.027
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14330
_reflns_number_gt                12864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+1.2456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14330
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.28735(2) 0.55455(2) 0.27380(2) 0.02438(4) Uani 1 1 d . . . . .
N11 N 0.38682(13) 0.82116(13) 0.25685(8) 0.0250(3) Uani 1 1 d . . . . .
N12 N 0.28735(13) 0.74789(13) 0.27260(8) 0.0260(3) Uani 1 1 d . . . . .
N21 N 0.38263(13) 0.67349(14) 0.15015(8) 0.0250(3) Uani 1 1 d . . . . .
N22 N 0.32919(14) 0.56366(14) 0.15394(8) 0.0266(3) Uani 1 1 d . . . . .
N31 N 0.53276(13) 0.74481(13) 0.25902(8) 0.0256(3) Uani 1 1 d . . . . .
N32 N 0.50959(14) 0.73300(14) 0.32044(8) 0.0282(3) Uani 1 1 d . . . . .
N41 N 0.18662(13) 0.25623(13) 0.22427(8) 0.0245(3) Uani 1 1 d . . . . .
N42 N 0.29032(13) 0.35685(13) 0.24369(8) 0.0260(3) Uani 1 1 d . . . . .
N51 N 0.10015(14) 0.31781(13) 0.32155(8) 0.0260(3) Uani 1 1 d . . . . .
N52 N 0.17386(16) 0.43359(14) 0.34882(8) 0.0325(4) Uani 1 1 d . . . . .
N61 N 0.01678(13) 0.30271(13) 0.20145(8) 0.0248(3) Uani 1 1 d . . . . .
N62 N 0.06604(13) 0.41783(13) 0.20748(8) 0.0254(3) Uani 1 1 d . . . . .
C13 C 0.25628(18) 0.81493(17) 0.31601(10) 0.0305(4) Uani 1 1 d . . . . .
C14 C 0.33459(19) 0.92999(18) 0.32854(11) 0.0356(5) Uani 1 1 d . . . . .
H14 H 0.3317 0.9943 0.3571 0.043 Uiso 1 1 calc R U . . .
C15 C 0.41700(17) 0.93176(17) 0.29118(10) 0.0295(4) Uani 1 1 d . . . . .
C16 C 0.52728(19) 1.03332(18) 0.29012(12) 0.0366(5) Uani 1 1 d . . . . .
H16 H 0.5398 1.0204 0.2430 0.044 Uiso 1 1 calc R U . . .
C16A C 0.6325(2) 1.0457(2) 0.33616(14) 0.0480(6) Uani 1 1 d . . . . .
H16A H 0.7033 1.1120 0.3349 0.058 Uiso 1 1 calc R U . . .
H16B H 0.6207 1.0569 0.3824 0.058 Uiso 1 1 calc R U . . .
H16C H 0.6410 0.9762 0.3207 0.058 Uiso 1 1 calc R U . . .
C16B C 0.5161(2) 1.1432(2) 0.31174(15) 0.0535(7) Uani 1 1 d . . . . .
H16D H 0.5885 1.2081 0.3107 0.064 Uiso 1 1 calc R U . . .
H16E H 0.4503 1.1356 0.2808 0.064 Uiso 1 1 calc R U . . .
H16F H 0.5024 1.1562 0.3576 0.064 Uiso 1 1 calc R U . . .
C17 C 0.14961(19) 0.76664(19) 0.34455(12) 0.0378(5) Uani 1 1 d . . . . .
H17 H 0.1142 0.6811 0.3293 0.045 Uiso 1 1 calc R U . . .
C17A C 0.1824(3) 0.8110(3) 0.42101(16) 0.0868(12) Uani 1 1 d . . . . .
H17A H 0.1121 0.7788 0.4389 0.104 Uiso 1 1 calc R U . . .
H17B H 0.2388 0.7879 0.4372 0.104 Uiso 1 1 calc R U . . .
H17C H 0.2175 0.8948 0.4363 0.104 Uiso 1 1 calc R U . . .
C17B C 0.0603(3) 0.8005(3) 0.3198(2) 0.0747(10) Uani 1 1 d . . . . .
H17D H -0.0088 0.7686 0.3387 0.090 Uiso 1 1 calc R U . . .
H17E H 0.0947 0.8842 0.3343 0.090 Uiso 1 1 calc R U . . .
H17F H 0.0375 0.7705 0.2705 0.090 Uiso 1 1 calc R U . . .
C23 C 0.28921(17) 0.49354(17) 0.09016(10) 0.0296(4) Uani 1 1 d . . . . .
C24 C 0.31686(18) 0.55723(19) 0.04541(10) 0.0329(4) Uani 1 1 d . . . . .
H24 H 0.2987 0.5281 -0.0024 0.040 Uiso 1 1 calc R U . . .
C25 C 0.37566(17) 0.67058(18) 0.08456(10) 0.0284(4) Uani 1 1 d . . . . .
C26 C 0.4232(2) 0.7775(2) 0.06407(11) 0.0363(5) Uani 1 1 d . . . . .
H26 H 0.5048 0.8294 0.0913 0.044 Uiso 1 1 calc R U . . .
C26A C 0.3512(3) 0.8407(2) 0.07975(14) 0.0542(7) Uani 1 1 d . . . . .
H26A H 0.3836 0.9099 0.0660 0.065 Uiso 1 1 calc R U . . .
H26B H 0.2699 0.7905 0.0550 0.065 Uiso 1 1 calc R U . . .
H26C H 0.3540 0.8623 0.1283 0.065 Uiso 1 1 calc R U . . .
C26B C 0.4286(2) 0.7502(2) -0.01049(12) 0.0475(6) Uani 1 1 d . . . . .
H26D H 0.4598 0.8212 -0.0224 0.057 Uiso 1 1 calc R U . . .
H26E H 0.4797 0.7147 -0.0186 0.057 Uiso 1 1 calc R U . . .
H26F H 0.3498 0.6973 -0.0382 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2278(2) 0.36493(18) 0.07419(11) 0.0358(5) Uani 1 1 d . . . . .
H27 H 0.2092 0.3470 0.1166 0.043 Uiso 1 1 calc R U . . .
C27A C 0.1132(2) 0.3096(2) 0.02185(14) 0.0522(6) Uani 1 1 d . . . . .
H27A H 0.0753 0.2263 0.0125 0.063 Uiso 1 1 calc R U . . .
H27B H 0.0613 0.3394 0.0393 0.063 Uiso 1 1 calc R U . . .
H27C H 0.1295 0.3275 -0.0198 0.063 Uiso 1 1 calc R U . . .
C27B C 0.3085(2) 0.3159(2) 0.04968(13) 0.0499(6) Uani 1 1 d . . . . .
H27D H 0.2680 0.2324 0.0394 0.060 Uiso 1 1 calc R U . . .
H27E H 0.3299 0.3348 0.0090 0.060 Uiso 1 1 calc R U . . .
H27F H 0.3795 0.3490 0.0850 0.060 Uiso 1 1 calc R U . . .
C33 C 0.60665(18) 0.74113(17) 0.35468(10) 0.0319(4) Uani 1 1 d . . . . .
C34 C 0.69030(18) 0.75464(19) 0.31525(11) 0.0356(5) Uani 1 1 d . . . . .
H34 H 0.7656 0.7612 0.3275 0.043 Uiso 1 1 calc R U . . .
C35 C 0.64095(17) 0.75652(17) 0.25472(10) 0.0300(4) Uani 1 1 d . . . . .
C36 C 0.68515(18) 0.7620(2) 0.19119(11) 0.0366(5) Uani 1 1 d . . . . .
H36 H 0.6490 0.7989 0.1679 0.044 Uiso 1 1 calc R U . . .
C36A C 0.8171(2) 0.8341(2) 0.20496(15) 0.0561(7) Uani 1 1 d . . . . .
H36A H 0.8417 0.8351 0.1621 0.067 Uiso 1 1 calc R U . . .
H36B H 0.8397 0.9126 0.2326 0.067 Uiso 1 1 calc R U . . .
H36C H 0.8549 0.8011 0.2290 0.067 Uiso 1 1 calc R U . . .
C36B C 0.6453(2) 0.6409(2) 0.14403(13) 0.0481(6) Uani 1 1 d . . . . .
H36D H 0.6746 0.6455 0.1027 0.058 Uiso 1 1 calc R U . . .
H36E H 0.6762 0.6012 0.1666 0.058 Uiso 1 1 calc R U . . .
H36F H 0.5597 0.5985 0.1326 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6136(2) 0.7399(2) 0.42658(11) 0.0432(5) Uani 1 1 d . . . . .
H37 H 0.5506 0.6644 0.4265 0.052 Uiso 1 1 calc R U . . .
C37A C 0.5910(3) 0.8339(3) 0.46904(13) 0.0607(8) Uani 1 1 d . . . . .
H37A H 0.5957 0.8321 0.5156 0.073 Uiso 1 1 calc R U . . .
H37B H 0.6498 0.9088 0.4684 0.073 Uiso 1 1 calc R U . . .
H37C H 0.5128 0.8212 0.4505 0.073 Uiso 1 1 calc R U . . .
C37B C 0.7306(3) 0.7520(3) 0.45752(14) 0.0684(9) Uani 1 1 d . . . . .
H37D H 0.7316 0.7509 0.5041 0.082 Uiso 1 1 calc R U . . .
H37E H 0.7413 0.6883 0.4313 0.082 Uiso 1 1 calc R U . . .
H37F H 0.7940 0.8247 0.4571 0.082 Uiso 1 1 calc R U . . .
C43 C 0.37312(17) 0.32906(17) 0.22579(10) 0.0280(4) Uani 1 1 d . . . . .
C44 C 0.32391(18) 0.21081(18) 0.19385(10) 0.0317(4) Uani 1 1 d . . . . .
H44 H 0.3633 0.1692 0.1761 0.038 Uiso 1 1 calc R U . . .
C45 C 0.20571(17) 0.16711(17) 0.19363(10) 0.0287(4) Uani 1 1 d . . . . .
C46 C 0.10937(19) 0.04564(18) 0.16145(11) 0.0361(5) Uani 1 1 d . . . . .
H46 H 0.0469 0.0325 0.1879 0.043 Uiso 1 1 calc R U . . .
C46A C 0.0560(2) 0.0302(2) 0.08938(13) 0.0552(7) Uani 1 1 d . . . . .
H46A H -0.0065 -0.0487 0.0685 0.066 Uiso 1 1 calc R U . . .
H46B H 0.0238 0.0835 0.0905 0.066 Uiso 1 1 calc R U . . .
H46C H 0.1167 0.0460 0.0630 0.066 Uiso 1 1 calc R U . . .
C46B C 0.1529(3) -0.0416(2) 0.16227(17) 0.0624(8) Uani 1 1 d . . . . .
H46D H 0.0882 -0.1193 0.1410 0.075 Uiso 1 1 calc R U . . .
H46E H 0.2155 -0.0293 0.1373 0.075 Uiso 1 1 calc R U . . .
H46F H 0.1831 -0.0323 0.2090 0.075 Uiso 1 1 calc R U . . .
C47 C 0.49945(17) 0.41916(18) 0.24587(12) 0.0352(5) Uani 1 1 d . . . . .
H47 H 0.5044 0.4897 0.2370 0.042 Uiso 1 1 calc R U . . .
C47A C 0.5759(2) 0.3811(2) 0.20567(14) 0.0493(6) Uani 1 1 d . . . . .
H47A H 0.6572 0.4422 0.2203 0.059 Uiso 1 1 calc R U . . .
H47B H 0.5715 0.3115 0.2134 0.059 Uiso 1 1 calc R U . . .
H47C H 0.5480 0.3653 0.1575 0.059 Uiso 1 1 calc R U . . .
C47B C 0.5447(2) 0.4488(2) 0.32119(13) 0.0462(6) Uani 1 1 d . . . . .
H47D H 0.6270 0.5075 0.3342 0.055 Uiso 1 1 calc R U . . .
H47E H 0.4985 0.4781 0.3466 0.055 Uiso 1 1 calc R U . . .
H47F H 0.5377 0.3799 0.3311 0.055 Uiso 1 1 calc R U . . .
C53 C 0.1817(2) 0.45744(19) 0.41530(11) 0.0392(5) Uani 1 1 d . . . . .
C54 C 0.1141(2) 0.35918(19) 0.43172(11) 0.0368(5) Uani 1 1 d . . . . .
H54 H 0.1048 0.3536 0.4753 0.044 Uiso 1 1 calc R U . . .
C55 C 0.06398(17) 0.27224(17) 0.37143(10) 0.0279(4) Uani 1 1 d . . . . .
C56 C -0.01203(19) 0.14651(18) 0.36018(11) 0.0351(5) Uani 1 1 d . . . . .
H56 H -0.0745 0.1151 0.3185 0.042 Uiso 1 1 calc R U . . .
C56A C -0.0709(2) 0.1270(2) 0.41943(13) 0.0525(7) Uani 1 1 d . . . . .
H56A H -0.1197 0.0447 0.4108 0.063 Uiso 1 1 calc R U . . .
H56B H -0.0108 0.1586 0.4609 0.063 Uiso 1 1 calc R U . . .
H56C H -0.1198 0.1654 0.4245 0.063 Uiso 1 1 calc R U . . .
C56B C 0.0597(3) 0.0821(2) 0.34960(13) 0.0521(7) Uani 1 1 d . . . . .
H56D H 0.0090 0.0005 0.3424 0.062 Uiso 1 1 calc R U . . .
H56E H 0.0935 0.0914 0.3101 0.062 Uiso 1 1 calc R U . . .
H56F H 0.1227 0.1131 0.3896 0.062 Uiso 1 1 calc R U . . .
C57 C 0.2595(3) 0.5758(2) 0.46334(13) 0.0695(10) Uani 1 1 d . . . . .
H57 H 0.2939 0.6287 0.4365 0.083 Uiso 1 1 calc R U . . .
C57A C 0.1879(5) 0.6186(3) 0.50661(18) 0.1116(18) Uani 1 1 d . . . . .
H57A H 0.2397 0.6958 0.5377 0.134 Uiso 1 1 calc R U . . .
H57B H 0.1265 0.6205 0.4772 0.134 Uiso 1 1 calc R U . . .
H57C H 0.1521 0.5666 0.5325 0.134 Uiso 1 1 calc R U . . .
C57B C 0.3581(4) 0.5754(3) 0.50673(17) 0.1115(18) Uani 1 1 d . . . . .
H57D H 0.4088 0.6527 0.5380 0.134 Uiso 1 1 calc R U . . .
H57E H 0.3257 0.5221 0.5323 0.134 Uiso 1 1 calc R U . . .
H57F H 0.4039 0.5511 0.4780 0.134 Uiso 1 1 calc R U . . .
C63 C -0.00939(17) 0.42969(18) 0.16613(10) 0.0291(4) Uani 1 1 d . . . . .
C64 C -0.10635(18) 0.32268(19) 0.13276(11) 0.0346(5) Uani 1 1 d . . . . .
H64 H -0.1720 0.3072 0.1006 0.041 Uiso 1 1 calc R U . . .
C65 C -0.08742(16) 0.24441(17) 0.15585(10) 0.0298(4) Uani 1 1 d . . . . .
C66 C -0.16853(18) 0.11763(19) 0.13840(11) 0.0372(5) Uani 1 1 d . . . . .
H66 H -0.1199 0.0793 0.1451 0.045 Uiso 1 1 calc R U . . .
C66A C -0.2342(3) 0.0660(2) 0.06440(13) 0.0589(7) Uani 1 1 d . . . . .
H66A H -0.2861 -0.0162 0.0544 0.071 Uiso 1 1 calc R U . . .
H66B H -0.2807 0.1040 0.0562 0.071 Uiso 1 1 calc R U . . .
H66C H -0.1777 0.0771 0.0352 0.071 Uiso 1 1 calc R U . . .
C66B C -0.2533(2) 0.0953(2) 0.18524(15) 0.0549(7) Uani 1 1 d . . . . .
H66D H -0.3052 0.0127 0.1732 0.066 Uiso 1 1 calc R U . . .
H66E H -0.2093 0.1243 0.2319 0.066 Uiso 1 1 calc R U . . .
H66F H -0.3001 0.1345 0.1808 0.066 Uiso 1 1 calc R U . . .
C67 C 0.01124(18) 0.54478(18) 0.16098(11) 0.0341(4) Uani 1 1 d . . . . .
H67 H 0.0777 0.6058 0.1986 0.041 Uiso 1 1 calc R U . . .
C67A C 0.0422(3) 0.5598(3) 0.09467(15) 0.0552(7) Uani 1 1 d . . . . .
H67A H 0.0549 0.6355 0.0934 0.066 Uiso 1 1 calc R U . . .
H67B H 0.1138 0.5534 0.0906 0.066 Uiso 1 1 calc R U . . .
H67C H -0.0220 0.5003 0.0572 0.066 Uiso 1 1 calc R U . . .
C67B C -0.0981(2) 0.5598(2) 0.16858(16) 0.0559(7) Uani 1 1 d . . . . .
H67D H -0.0840 0.6348 0.1652 0.067 Uiso 1 1 calc R U . . .
H67E H -0.1648 0.4992 0.1328 0.067 Uiso 1 1 calc R U . . .
H67F H -0.1154 0.5549 0.2126 0.067 Uiso 1 1 calc R U . . .
B1 B 0.45840(18) 0.77758(18) 0.21429(11) 0.0249(4) Uani 1 1 d . . . . .
H1B H 0.5196(19) 0.8479(18) 0.1970(11) 0.032(6) Uiso 1 1 d . . . . .
B2 B 0.07379(18) 0.25367(18) 0.24491(11) 0.0238(4) Uani 1 1 d . . . . .
H2B H 0.0096(17) 0.1634(17) 0.2353(10) 0.020(5) Uiso 1 1 d . . . . .
N1S N 0.8735(3) 0.5820(2) 0.37853(16) 0.0761(8) Uani 1 1 d . . . . .
C1S C 0.8769(2) 0.5003(2) 0.35230(13) 0.0472(6) Uani 1 1 d . . . . .
C2S C 0.8801(3) 0.3961(3) 0.31959(16) 0.0611(7) Uani 1 1 d . . . . .
H2SA H 0.8606 0.3787 0.2706 0.073 Uiso 1 1 calc R U . . .
H2SB H 0.8233 0.3331 0.3327 0.073 Uiso 1 1 calc R U . . .
H2SC H 0.9588 0.4056 0.3332 0.073 Uiso 1 1 calc R U . . .


_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
Sm N42 2.6305(16) . ?
Sm N52 2.6340(17) . ?
Sm N22 2.6380(16) . ?
Sm N12 2.6423(16) . ?
Sm N62 2.6614(16) . ?
Sm N32 2.7354(17) . ?
N11 C15 1.360(2) . ?
N11 N12 1.377(2) . ?
N11 B1 1.540(3) . ?
N12 C13 1.341(2) . ?
N21 C25 1.361(2) . ?
N21 N22 1.378(2) . ?
N21 B1 1.555(3) . ?
N22 C23 1.340(2) . ?
N31 C35 1.358(2) . ?
N31 N32 1.379(2) . ?
N31 B1 1.562(3) . ?
N32 C33 1.343(2) . ?
N41 C45 1.362(2) . ?
N41 N42 1.377(2) . ?
N41 B2 1.552(3) . ?
N42 C43 1.339(2) . ?
N51 C55 1.361(3) . ?
N51 N52 1.375(2) . ?
N51 B2 1.556(3) . ?
N52 C53 1.336(3) . ?
N61 C65 1.362(2) . ?
N61 N62 1.381(2) . ?
N61 B2 1.562(3) . ?
N62 C63 1.342(2) . ?
C13 C14 1.391(3) . ?
C13 C17 1.503(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.508(3) . ?
C16 C16A 1.525(3) . ?
C16 C16B 1.528(3) . ?
C17 C17A 1.517(4) . ?
C17 C17B 1.519(3) . ?
C23 C24 1.398(3) . ?
C23 C27 1.509(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.506(3) . ?
C26 C26A 1.528(3) . ?
C26 C26B 1.531(3) . ?
C27 C27A 1.527(3) . ?
C27 C27B 1.531(3) . ?
C33 C34 1.398(3) . ?
C33 C37 1.508(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.501(3) . ?
C36 C36A 1.518(3) . ?
C36 C36B 1.530(3) . ?
C37 C37B 1.524(3) . ?
C37 C37A 1.526(3) . ?
C43 C44 1.400(3) . ?
C43 C47 1.505(3) . ?
C44 C45 1.385(3) . ?
C45 C46 1.509(3) . ?
C46 C46B 1.526(3) . ?
C46 C46A 1.533(3) . ?
C47 C47B 1.525(3) . ?
C47 C47A 1.529(3) . ?
C53 C54 1.395(3) . ?
C53 C57 1.502(3) . ?
C54 C55 1.372(3) . ?
C55 C56 1.505(3) . ?
C56 C56B 1.529(3) . ?
C56 C56A 1.532(3) . ?
C57 C57B 1.511(5) . ?
C57 C57A 1.543(5) . ?
C63 C64 1.401(3) . ?
C63 C67 1.507(3) . ?
C64 C65 1.377(3) . ?
C65 C66 1.509(3) . ?
C66 C66B 1.521(3) . ?
C66 C66A 1.533(3) . ?
C67 C67A 1.518(3) . ?
C67 C67B 1.536(3) . ?
N1S C1S 1.136(4) . ?
C1S C2S 1.436(4) . ?

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
N42 Sm N52 69.68(5) . . ?
N42 Sm N22 87.58(5) . . ?
N52 Sm N22 148.94(5) . . ?
N42 Sm N12 165.82(5) . . ?
N52 Sm N12 122.50(5) . . ?
N22 Sm N12 78.37(5) . . ?
N42 Sm N62 80.92(5) . . ?
N52 Sm N62 71.27(5) . . ?
N22 Sm N62 84.82(5) . . ?
N12 Sm N62 95.81(5) . . ?
N42 Sm N32 110.81(5) . . ?
N52 Sm N32 123.03(5) . . ?
N22 Sm N32 84.17(5) . . ?
N12 Sm N32 69.93(5) . . ?
N62 Sm N32 163.50(5) . . ?
C15 N11 N12 109.97(15) . . ?
C15 N11 B1 127.30(16) . . ?
N12 N11 B1 122.17(15) . . ?
C13 N12 N11 105.95(16) . . ?
C13 N12 Sm 129.62(13) . . ?
N11 N12 Sm 112.47(10) . . ?
C25 N21 N22 110.12(15) . . ?
C25 N21 B1 128.05(16) . . ?
N22 N21 B1 120.77(15) . . ?
C23 N22 N21 106.10(16) . . ?
C23 N22 Sm 137.70(13) . . ?
N21 N22 Sm 113.60(11) . . ?
C35 N31 N32 110.52(15) . . ?
C35 N31 B1 126.31(17) . . ?
N32 N31 B1 120.59(15) . . ?
C33 N32 N31 105.77(16) . . ?
C33 N32 Sm 130.98(13) . . ?
N31 N32 Sm 97.72(10) . . ?
C45 N41 N42 109.60(15) . . ?
C45 N41 B2 129.06(16) . . ?
N42 N41 B2 120.93(14) . . ?
C43 N42 N41 106.71(15) . . ?
C43 N42 Sm 131.01(13) . . ?
N41 N42 Sm 119.79(11) . . ?
C55 N51 N52 109.85(16) . . ?
C55 N51 B2 127.93(16) . . ?
N52 N51 B2 122.08(15) . . ?
C53 N52 N51 105.73(16) . . ?
C53 N52 Sm 132.77(14) . . ?
N51 N52 Sm 120.92(12) . . ?
C65 N61 N62 109.70(15) . . ?
C65 N61 B2 127.49(16) . . ?
N62 N61 B2 122.73(14) . . ?
C63 N62 N61 106.47(15) . . ?
C63 N62 Sm 133.63(13) . . ?
N61 N62 Sm 118.78(10) . . ?
N12 C13 C14 110.48(18) . . ?
N12 C13 C17 122.28(18) . . ?
C14 C13 C17 127.23(19) . . ?
C15 C14 C13 106.07(18) . . ?
N11 C15 C14 107.52(18) . . ?
N11 C15 C16 123.74(18) . . ?
C14 C15 C16 128.59(19) . . ?
C15 C16 C16A 110.46(18) . . ?
C15 C16 C16B 110.64(19) . . ?
C16A C16 C16B 110.0(2) . . ?
C13 C17 C17A 110.4(2) . . ?
C13 C17 C17B 110.2(2) . . ?
C17A C17 C17B 109.2(3) . . ?
N22 C23 C24 110.22(18) . . ?
N22 C23 C27 121.36(18) . . ?
C24 C23 C27 128.39(18) . . ?
C25 C24 C23 106.18(18) . . ?
N21 C25 C24 107.38(18) . . ?
N21 C25 C26 122.62(18) . . ?
C24 C25 C26 129.97(19) . . ?
C25 C26 C26A 110.86(19) . . ?
C25 C26 C26B 111.25(19) . . ?
C26A C26 C26B 111.08(19) . . ?
C23 C27 C27A 111.27(19) . . ?
C23 C27 C27B 110.00(19) . . ?
C27A C27 C27B 110.67(19) . . ?
N32 C33 C34 110.48(18) . . ?
N32 C33 C37 119.4(2) . . ?
C34 C33 C37 130.07(19) . . ?
C35 C34 C33 105.95(17) . . ?
N31 C35 C34 107.24(18) . . ?
N31 C35 C36 121.72(18) . . ?
C34 C35 C36 130.93(18) . . ?
C35 C36 C36A 112.5(2) . . ?
C35 C36 C36B 110.13(19) . . ?
C36A C36 C36B 111.10(19) . . ?
C33 C37 C37B 112.0(2) . . ?
C33 C37 C37A 110.4(2) . . ?
C37B C37 C37A 110.6(2) . . ?
N42 C43 C44 110.26(17) . . ?
N42 C43 C47 119.98(18) . . ?
C44 C43 C47 129.54(18) . . ?
C45 C44 C43 105.60(17) . . ?
N41 C45 C44 107.82(17) . . ?
N41 C45 C46 123.58(18) . . ?
C44 C45 C46 128.45(18) . . ?
C45 C46 C46B 111.78(19) . . ?
C45 C46 C46A 109.55(19) . . ?
C46B C46 C46A 111.1(2) . . ?
C43 C47 C47B 109.50(18) . . ?
C43 C47 C47A 112.22(19) . . ?
C47B C47 C47A 110.16(19) . . ?
N52 C53 C54 111.12(19) . . ?
N52 C53 C57 121.8(2) . . ?
C54 C53 C57 127.1(2) . . ?
C55 C54 C53 105.29(19) . . ?
N51 C55 C54 108.00(18) . . ?
N51 C55 C56 124.22(18) . . ?
C54 C55 C56 127.68(19) . . ?
C55 C56 C56B 110.57(19) . . ?
C55 C56 C56A 111.22(19) . . ?
C56B C56 C56A 109.9(2) . . ?
C53 C57 C57B 109.6(3) . . ?
C53 C57 C57A 110.4(3) . . ?
C57B C57 C57A 111.4(3) . . ?
N62 C63 C64 109.93(17) . . ?
N62 C63 C67 122.34(18) . . ?
C64 C63 C67 127.69(18) . . ?
C65 C64 C63 106.19(17) . . ?
N61 C65 C64 107.70(17) . . ?
N61 C65 C66 124.66(18) . . ?
C64 C65 C66 127.54(18) . . ?
C65 C66 C66B 110.65(19) . . ?
C65 C66 C66A 111.17(19) . . ?
C66B C66 C66A 111.1(2) . . ?
C63 C67 C67A 112.14(19) . . ?
C63 C67 C67B 109.97(18) . . ?
C67A C67 C67B 109.3(2) . . ?
N11 B1 N21 113.85(15) . . ?
N11 B1 N31 109.25(16) . . ?
N21 B1 N31 109.43(15) . . ?
N41 B2 N51 110.13(15) . . ?
N41 B2 N61 112.18(15) . . ?
N51 B2 N61 111.58(15) . . ?
N1S C1S C2S 179.2(3) . . ?

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
C15 N11 N12 C13 0.9(2) . . . . ?
B1 N11 N12 C13 172.96(16) . . . . ?
C15 N11 N12 Sm -145.79(12) . . . . ?
B1 N11 N12 Sm 26.25(19) . . . . ?
C25 N21 N22 C23 -0.2(2) . . . . ?
B1 N21 N22 C23 -169.29(16) . . . . ?
C25 N21 N22 Sm -165.22(11) . . . . ?
B1 N21 N22 Sm 25.65(19) . . . . ?
C35 N31 N32 C33 1.8(2) . . . . ?
B1 N31 N32 C33 -161.06(17) . . . . ?
C35 N31 N32 Sm -134.73(13) . . . . ?
B1 N31 N32 Sm 62.38(16) . . . . ?
C45 N41 N42 C43 -0.9(2) . . . . ?
B2 N41 N42 C43 172.41(16) . . . . ?
C45 N41 N42 Sm 163.13(12) . . . . ?
B2 N41 N42 Sm -23.6(2) . . . . ?
C55 N51 N52 C53 -0.1(2) . . . . ?
B2 N51 N52 C53 -176.12(18) . . . . ?
C55 N51 N52 Sm 172.21(12) . . . . ?
B2 N51 N52 Sm -3.8(2) . . . . ?
C65 N61 N62 C63 0.9(2) . . . . ?
B2 N61 N62 C63 -176.13(16) . . . . ?
C65 N61 N62 Sm -168.60(12) . . . . ?
B2 N61 N62 Sm 14.4(2) . . . . ?
N11 N12 C13 C14 -0.3(2) . . . . ?
Sm N12 C13 C14 138.56(15) . . . . ?
N11 N12 C13 C17 179.05(18) . . . . ?
Sm N12 C13 C17 -42.1(3) . . . . ?
N12 C13 C14 C15 -0.5(2) . . . . ?
C17 C13 C14 C15 -179.7(2) . . . . ?
N12 N11 C15 C14 -1.2(2) . . . . ?
B1 N11 C15 C14 -172.76(18) . . . . ?
N12 N11 C15 C16 174.65(18) . . . . ?
B1 N11 C15 C16 3.1(3) . . . . ?
C13 C14 C15 N11 1.0(2) . . . . ?
C13 C14 C15 C16 -174.6(2) . . . . ?
N11 C15 C16 C16A -77.8(3) . . . . ?
C14 C15 C16 C16A 97.2(3) . . . . ?
N11 C15 C16 C16B 160.1(2) . . . . ?
C14 C15 C16 C16B -24.9(3) . . . . ?
N12 C13 C17 C17A 125.0(3) . . . . ?
C14 C13 C17 C17A -55.8(3) . . . . ?
N12 C13 C17 C17B -114.4(3) . . . . ?
C14 C13 C17 C17B 64.8(3) . . . . ?
N21 N22 C23 C24 0.2(2) . . . . ?
Sm N22 C23 C24 159.69(14) . . . . ?
N21 N22 C23 C27 178.31(17) . . . . ?
Sm N22 C23 C27 -22.2(3) . . . . ?
N22 C23 C24 C25 -0.2(2) . . . . ?
C27 C23 C24 C25 -178.1(2) . . . . ?
N22 N21 C25 C24 0.0(2) . . . . ?
B1 N21 C25 C24 168.14(17) . . . . ?
N22 N21 C25 C26 178.19(17) . . . . ?
B1 N21 C25 C26 -13.7(3) . . . . ?
C23 C24 C25 N21 0.1(2) . . . . ?
C23 C24 C25 C26 -177.9(2) . . . . ?
N21 C25 C26 C26A -68.7(3) . . . . ?
C24 C25 C26 C26A 109.0(3) . . . . ?
N21 C25 C26 C26B 167.17(18) . . . . ?
C24 C25 C26 C26B -15.1(3) . . . . ?
N22 C23 C27 C27A 130.9(2) . . . . ?
C24 C23 C27 C27A -51.4(3) . . . . ?
N22 C23 C27 C27B -106.1(2) . . . . ?
C24 C23 C27 C27B 71.6(3) . . . . ?
N31 N32 C33 C34 -1.7(2) . . . . ?
Sm N32 C33 C34 113.77(18) . . . . ?
N31 N32 C33 C37 175.77(18) . . . . ?
Sm N32 C33 C37 -68.7(2) . . . . ?
N32 C33 C34 C35 1.0(2) . . . . ?
C37 C33 C34 C35 -176.1(2) . . . . ?
N32 N31 C35 C34 -1.2(2) . . . . ?
B1 N31 C35 C34 160.46(18) . . . . ?
N32 N31 C35 C36 175.33(18) . . . . ?
B1 N31 C35 C36 -23.0(3) . . . . ?
C33 C34 C35 N31 0.1(2) . . . . ?
C33 C34 C35 C36 -176.0(2) . . . . ?
N31 C35 C36 C36A 149.7(2) . . . . ?
C34 C35 C36 C36A -34.7(3) . . . . ?
N31 C35 C36 C36B -85.8(2) . . . . ?
C34 C35 C36 C36B 89.8(3) . . . . ?
N32 C33 C37 C37B -179.0(2) . . . . ?
C34 C33 C37 C37B -2.1(4) . . . . ?
N32 C33 C37 C37A -55.3(3) . . . . ?
C34 C33 C37 C37A 121.6(3) . . . . ?
N41 N42 C43 C44 0.8(2) . . . . ?
Sm N42 C43 C44 -160.68(13) . . . . ?
N41 N42 C43 C47 -174.28(17) . . . . ?
Sm N42 C43 C47 24.2(3) . . . . ?
N42 C43 C44 C45 -0.5(2) . . . . ?
C47 C43 C44 C45 174.0(2) . . . . ?
N42 N41 C45 C44 0.6(2) . . . . ?
B2 N41 C45 C44 -172.00(18) . . . . ?
N42 N41 C45 C46 -175.21(18) . . . . ?
B2 N41 C45 C46 12.2(3) . . . . ?
C43 C44 C45 N41 -0.1(2) . . . . ?
C43 C44 C45 C46 175.5(2) . . . . ?
N41 C45 C46 C46B -152.2(2) . . . . ?
C44 C45 C46 C46B 33.0(3) . . . . ?
N41 C45 C46 C46A 84.2(3) . . . . ?
C44 C45 C46 C46A -90.6(3) . . . . ?
N42 C43 C47 C47B 73.0(2) . . . . ?
C44 C43 C47 C47B -101.0(3) . . . . ?
N42 C43 C47 C47A -164.28(19) . . . . ?
C44 C43 C47 C47A 21.7(3) . . . . ?
N51 N52 C53 C54 -0.1(3) . . . . ?
Sm N52 C53 C54 -171.12(15) . . . . ?
N51 N52 C53 C57 177.3(3) . . . . ?
Sm N52 C53 C57 6.3(4) . . . . ?
N52 C53 C54 C55 0.3(3) . . . . ?
C57 C53 C54 C55 -176.9(3) . . . . ?
N52 N51 C55 C54 0.3(2) . . . . ?
B2 N51 C55 C54 176.02(18) . . . . ?
N52 N51 C55 C56 -176.38(18) . . . . ?
B2 N51 C55 C56 -0.6(3) . . . . ?
C53 C54 C55 N51 -0.3(2) . . . . ?
C53 C54 C55 C56 176.2(2) . . . . ?
N51 C55 C56 C56B 77.0(2) . . . . ?
C54 C55 C56 C56B -99.0(3) . . . . ?
N51 C55 C56 C56A -160.6(2) . . . . ?
C54 C55 C56 C56A 23.4(3) . . . . ?
N52 C53 C57 C57B -113.0(3) . . . . ?
C54 C53 C57 C57B 64.0(4) . . . . ?
N52 C53 C57 C57A 123.9(3) . . . . ?
C54 C53 C57 C57A -59.1(4) . . . . ?
N61 N62 C63 C64 -0.8(2) . . . . ?
Sm N62 C63 C64 166.48(14) . . . . ?
N61 N62 C63 C67 177.22(17) . . . . ?
Sm N62 C63 C67 -15.5(3) . . . . ?
N62 C63 C64 C65 0.4(2) . . . . ?
C67 C63 C64 C65 -177.5(2) . . . . ?
N62 N61 C65 C64 -0.7(2) . . . . ?
B2 N61 C65 C64 176.18(18) . . . . ?
N62 N61 C65 C66 -177.28(18) . . . . ?
B2 N61 C65 C66 -0.4(3) . . . . ?
C63 C64 C65 N61 0.2(2) . . . . ?
C63 C64 C65 C66 176.7(2) . . . . ?
N61 C65 C66 C66B 88.8(3) . . . . ?
C64 C65 C66 C66B -87.1(3) . . . . ?
N61 C65 C66 C66A -147.3(2) . . . . ?
C64 C65 C66 C66A 36.8(3) . . . . ?
N62 C63 C67 C67A 108.5(2) . . . . ?
C64 C63 C67 C67A -73.9(3) . . . . ?
N62 C63 C67 C67B -129.6(2) . . . . ?
C64 C63 C67 C67B 48.1(3) . . . . ?
C15 N11 B1 N21 -143.44(18) . . . . ?
N12 N11 B1 N21 46.0(2) . . . . ?
C15 N11 B1 N31 93.9(2) . . . . ?
N12 N11 B1 N31 -76.7(2) . . . . ?
C25 N21 B1 N11 110.5(2) . . . . ?
N22 N21 B1 N11 -82.5(2) . . . . ?
C25 N21 B1 N31 -126.92(19) . . . . ?
N22 N21 B1 N31 40.1(2) . . . . ?
C35 N31 B1 N11 -145.89(18) . . . . ?
N32 N31 B1 N11 14.1(2) . . . . ?
C35 N31 B1 N21 88.8(2) . . . . ?
N32 N31 B1 N21 -111.14(18) . . . . ?
C45 N41 B2 N51 123.86(19) . . . . ?
N42 N41 B2 N51 -48.0(2) . . . . ?
C45 N41 B2 N61 -111.2(2) . . . . ?
N42 N41 B2 N61 76.9(2) . . . . ?
C55 N51 B2 N41 -110.1(2) . . . . ?
N52 N51 B2 N41 65.1(2) . . . . ?
C55 N51 B2 N61 124.60(19) . . . . ?
N52 N51 B2 N61 -60.1(2) . . . . ?
C65 N61 B2 N41 112.6(2) . . . . ?
N62 N61 B2 N41 -71.0(2) . . . . ?
C65 N61 B2 N51 -123.3(2) . . . . ?
N62 N61 B2 N51 53.2(2) . . . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.059

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_tak1428
_database_code_depnum_ccdc_archive 'CCDC 1051401'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H79 B N11 Sm'
_chemical_formula_sum            'C47 H79 B N11 Sm'
_chemical_formula_weight         959.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.9188(9)
_cell_length_b                   16.8238(11)
_cell_length_c                   21.9614(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.3416(10)
_cell_angle_gamma                90
_cell_volume                     5142.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4517
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      20.19

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             2020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    1.183
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41002
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         28.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12276
_reflns_number_gt                10069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+1.7446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12276
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.38068(2) 0.26537(2) 0.24708(2) 0.02013(4) Uani 1 1 d . . . . .
N1 N 0.31397(14) 0.12097(13) 0.24622(9) 0.0341(5) Uani 1 1 d . . . . .
N11 N 0.60351(12) 0.19552(11) 0.27668(8) 0.0223(4) Uani 1 1 d . . . . .
N12 N 0.51227(13) 0.17921(11) 0.29686(8) 0.0246(4) Uani 1 1 d . . . . .
N21 N 0.55210(13) 0.17143(11) 0.16727(8) 0.0238(4) Uani 1 1 d . . . . .
N22 N 0.46009(13) 0.19822(11) 0.15505(8) 0.0250(4) Uani 1 1 d . . . . .
N31 N 0.60454(12) 0.30979(11) 0.20298(8) 0.0232(4) Uani 1 1 d . . . . .
N32 N 0.53331(13) 0.34643(11) 0.23649(8) 0.0243(4) Uani 1 1 d . . . . .
N41 N 0.24222(13) 0.29853(11) 0.18833(8) 0.0261(4) Uani 1 1 d . . . . .
N42 N 0.31429(13) 0.34717(11) 0.16658(8) 0.0269(4) Uani 1 1 d . . . . .
N51 N 0.28043(13) 0.28637(11) 0.33321(8) 0.0261(4) Uani 1 1 d . . . . .
N52 N 0.36524(13) 0.32659(11) 0.34571(8) 0.0264(4) Uani 1 1 d . . . . .
C1 C 0.31220(18) 0.05410(16) 0.23960(12) 0.0359(6) Uani 1 1 d . . . . .
C2 C 0.3106(3) -0.03174(16) 0.23029(16) 0.0596(9) Uani 1 1 d . . . . .
H2A H 0.3003 -0.0584 0.2694 0.071 Uiso 1 1 calc R U . . .
H2B H 0.3720 -0.0489 0.2131 0.071 Uiso 1 1 calc R U . . .
H2C H 0.2583 -0.0455 0.2021 0.071 Uiso 1 1 calc R U . . .
C13 C 0.52157(16) 0.15473(13) 0.35452(10) 0.0252(5) Uani 1 1 d . . . . .
C14 C 0.61797(16) 0.15586(14) 0.37215(10) 0.0292(5) Uani 1 1 d . . . . .
H14 H 0.6438 0.1412 0.4107 0.035 Uiso 1 1 calc R U . . .
C15 C 0.66828(16) 0.18267(13) 0.32224(10) 0.0257(5) Uani 1 1 d . . . . .
C16 C 0.77291(16) 0.20253(16) 0.31590(11) 0.0322(5) Uani 1 1 d . . . . .
H16 H 0.7949 0.1838 0.2751 0.039 Uiso 1 1 calc R U . . .
C16A C 0.83350(19) 0.16121(17) 0.36486(13) 0.0440(7) Uani 1 1 d . . . . .
H16A H 0.9013 0.1753 0.3595 0.053 Uiso 1 1 calc R U . . .
H16B H 0.8122 0.1784 0.4052 0.053 Uiso 1 1 calc R U . . .
H16C H 0.8259 0.1035 0.3612 0.053 Uiso 1 1 calc R U . . .
C16B C 0.7880(2) 0.29202(17) 0.31949(14) 0.0469(7) Uani 1 1 d . . . . .
H16D H 0.8565 0.3041 0.3153 0.056 Uiso 1 1 calc R U . . .
H16E H 0.7519 0.3180 0.2866 0.056 Uiso 1 1 calc R U . . .
H16F H 0.7652 0.3116 0.3589 0.056 Uiso 1 1 calc R U . . .
C17 C 0.43602(17) 0.12414(15) 0.38892(11) 0.0330(5) Uani 1 1 d . . . . .
H17 H 0.3769 0.1452 0.3685 0.040 Uiso 1 1 calc R U . . .
C17A C 0.4344(2) 0.15145(19) 0.45493(12) 0.0514(8) Uani 1 1 d . . . . .
H17A H 0.3774 0.1299 0.4750 0.062 Uiso 1 1 calc R U . . .
H17B H 0.4924 0.1325 0.4759 0.062 Uiso 1 1 calc R U . . .
H17C H 0.4325 0.2097 0.4564 0.062 Uiso 1 1 calc R U . . .
C17B C 0.4329(2) 0.03475(18) 0.38494(15) 0.0617(9) Uani 1 1 d . . . . .
H17D H 0.3771 0.0149 0.4074 0.074 Uiso 1 1 calc R U . . .
H17E H 0.4277 0.0187 0.3422 0.074 Uiso 1 1 calc R U . . .
H17F H 0.4918 0.0125 0.4027 0.074 Uiso 1 1 calc R U . . .
C23 C 0.42385(16) 0.14888(14) 0.11270(10) 0.0291(5) Uani 1 1 d . . . . .
C24 C 0.49091(18) 0.09005(15) 0.09828(11) 0.0361(6) Uani 1 1 d . . . . .
H24 H 0.4831 0.0479 0.0699 0.043 Uiso 1 1 calc R U . . .
C25 C 0.57089(17) 0.10585(14) 0.13375(10) 0.0302(5) Uani 1 1 d . . . . .
C26 C 0.66191(19) 0.05859(16) 0.14039(13) 0.0407(6) Uani 1 1 d . . . . .
H26 H 0.7172 0.0964 0.1423 0.049 Uiso 1 1 calc R U . . .
C26A C 0.6598(2) 0.01124(19) 0.19960(14) 0.0610(9) Uani 1 1 d . . . . .
H26A H 0.7193 -0.0195 0.2037 0.073 Uiso 1 1 calc R U . . .
H26B H 0.6540 0.0478 0.2341 0.073 Uiso 1 1 calc R U . . .
H26C H 0.6048 -0.0251 0.1990 0.073 Uiso 1 1 calc R U . . .
C26B C 0.6766(2) 0.00298(18) 0.08655(14) 0.0549(8) Uani 1 1 d . . . . .
H26D H 0.7365 -0.0269 0.0923 0.066 Uiso 1 1 calc R U . . .
H26E H 0.6225 -0.0341 0.0838 0.066 Uiso 1 1 calc R U . . .
H26F H 0.6804 0.0342 0.0490 0.066 Uiso 1 1 calc R U . . .
C27 C 0.32613(18) 0.16254(16) 0.08396(11) 0.0362(6) Uani 1 1 d . . . . .
H27 H 0.2920 0.2039 0.1084 0.043 Uiso 1 1 calc R U . . .
C27A C 0.2643(2) 0.0876(2) 0.08330(14) 0.0580(9) Uani 1 1 d . . . . .
H27A H 0.2020 0.0995 0.0643 0.070 Uiso 1 1 calc R U . . .
H27B H 0.2968 0.0460 0.0600 0.070 Uiso 1 1 calc R U . . .
H27C H 0.2544 0.0693 0.1251 0.070 Uiso 1 1 calc R U . . .
C27B C 0.3367(2) 0.1936(2) 0.01934(13) 0.0521(8) Uani 1 1 d . . . . .
H27D H 0.2730 0.2022 0.0014 0.062 Uiso 1 1 calc R U . . .
H27E H 0.3721 0.2440 0.0201 0.062 Uiso 1 1 calc R U . . .
H27F H 0.3720 0.1548 -0.0051 0.062 Uiso 1 1 calc R U . . .
C33 C 0.55214(16) 0.42467(13) 0.23490(10) 0.0270(5) Uani 1 1 d . . . . .
C34 C 0.63396(16) 0.43880(14) 0.20002(11) 0.0305(5) Uani 1 1 d . . . . .
H34 H 0.6623 0.4889 0.1916 0.037 Uiso 1 1 calc R U . . .
C35 C 0.66548(15) 0.36543(14) 0.18024(10) 0.0258(5) Uani 1 1 d . . . . .
C36 C 0.74963(16) 0.34452(15) 0.14055(11) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.7905 0.3053 0.1630 0.038 Uiso 1 1 calc R U . . .
C36A C 0.7164(2) 0.30616(19) 0.08125(12) 0.0487(7) Uani 1 1 d . . . . .
H36A H 0.7724 0.2932 0.0563 0.058 Uiso 1 1 calc R U . . .
H36B H 0.6806 0.2574 0.0903 0.058 Uiso 1 1 calc R U . . .
H36C H 0.6747 0.3432 0.0590 0.058 Uiso 1 1 calc R U . . .
C36B C 0.81055(19) 0.41810(17) 0.12768(13) 0.0463(7) Uani 1 1 d . . . . .
H36D H 0.8649 0.4034 0.1018 0.056 Uiso 1 1 calc R U . . .
H36E H 0.7712 0.4581 0.1068 0.056 Uiso 1 1 calc R U . . .
H36F H 0.8347 0.4400 0.1662 0.056 Uiso 1 1 calc R U . . .
C37 C 0.49157(17) 0.48449(14) 0.26783(11) 0.0336(5) Uani 1 1 d . . . . .
H37 H 0.4446 0.4550 0.2937 0.040 Uiso 1 1 calc R U . . .
C37A C 0.4354(2) 0.53694(17) 0.22385(14) 0.0475(7) Uani 1 1 d . . . . .
H37A H 0.3968 0.5751 0.2469 0.057 Uiso 1 1 calc R U . . .
H37B H 0.4802 0.5657 0.1976 0.057 Uiso 1 1 calc R U . . .
H37C H 0.3929 0.5038 0.1987 0.057 Uiso 1 1 calc R U . . .
C37B C 0.5539(2) 0.53627(16) 0.30955(13) 0.0470(7) Uani 1 1 d . . . . .
H37D H 0.5132 0.5749 0.3306 0.056 Uiso 1 1 calc R U . . .
H37E H 0.5866 0.5026 0.3396 0.056 Uiso 1 1 calc R U . . .
H37F H 0.6017 0.5645 0.2852 0.056 Uiso 1 1 calc R U . . .
C43 C 0.28255(18) 0.38036(14) 0.11415(10) 0.0306(5) Uani 1 1 d . . . . .
C44 C 0.18940(18) 0.35347(15) 0.10237(11) 0.0351(6) Uani 1 1 d . . . . .
H44 H 0.1496 0.3673 0.0687 0.042 Uiso 1 1 calc R U . . .
C45 C 0.16679(16) 0.30245(14) 0.14979(11) 0.0302(5) Uani 1 1 d . . . . .
C46 C 0.07707(19) 0.25539(17) 0.16271(14) 0.0427(7) Uani 1 1 d . . . . .
H46 H 0.0973 0.2017 0.1776 0.051 Uiso 1 1 calc R U . . .
C46A C 0.0182(2) 0.2935(3) 0.21196(15) 0.0710(11) Uani 1 1 d . . . . .
H46A H -0.0394 0.2616 0.2193 0.085 Uiso 1 1 calc R U . . .
H46B H 0.0564 0.2967 0.2495 0.085 Uiso 1 1 calc R U . . .
H46C H -0.0006 0.3472 0.1992 0.085 Uiso 1 1 calc R U . . .
C46B C 0.0167(2) 0.2434(2) 0.10579(16) 0.0618(9) Uani 1 1 d . . . . .
H46D H 0.0559 0.2186 0.0741 0.074 Uiso 1 1 calc R U . . .
H46E H -0.0381 0.2090 0.1152 0.074 Uiso 1 1 calc R U . . .
H46F H -0.0069 0.2950 0.0913 0.074 Uiso 1 1 calc R U . . .
C47 C 0.3444(2) 0.43721(17) 0.07849(12) 0.0422(6) Uani 1 1 d . . . . .
H47 H 0.3448 0.4888 0.1011 0.051 Uiso 1 1 calc R U . . .
C47A C 0.4476(2) 0.4094(2) 0.07471(15) 0.0598(9) Uani 1 1 d . . . . .
H47A H 0.4851 0.4478 0.0513 0.072 Uiso 1 1 calc R U . . .
H47B H 0.4747 0.4048 0.1159 0.072 Uiso 1 1 calc R U . . .
H47C H 0.4498 0.3574 0.0546 0.072 Uiso 1 1 calc R U . . .
C47B C 0.3027(2) 0.4537(2) 0.01590(13) 0.0591(9) Uani 1 1 d . . . . .
H47D H 0.3446 0.4907 -0.0059 0.071 Uiso 1 1 calc R U . . .
H47E H 0.2978 0.4038 -0.0070 0.071 Uiso 1 1 calc R U . . .
H47F H 0.2386 0.4772 0.0200 0.071 Uiso 1 1 calc R U . . .
C53 C 0.35803(17) 0.35834(14) 0.40175(10) 0.0292(5) Uani 1 1 d . . . . .
C54 C 0.26869(17) 0.33903(15) 0.42572(11) 0.0349(6) Uani 1 1 d . . . . .
H54 H 0.2443 0.3536 0.4645 0.042 Uiso 1 1 calc R U . . .
C55 C 0.22229(16) 0.29387(15) 0.38115(10) 0.0290(5) Uani 1 1 d . . . . .
C56 C 0.12534(19) 0.25399(17) 0.38292(12) 0.0409(6) Uani 1 1 d . . . . .
H56 H 0.1027 0.2473 0.3399 0.049 Uiso 1 1 calc R U . . .
C56A C 0.0535(3) 0.3045(3) 0.4150(3) 0.140(3) Uani 1 1 d . . . . .
H56A H -0.0087 0.2773 0.4155 0.167 Uiso 1 1 calc R U . . .
H56B H 0.0752 0.3141 0.4569 0.167 Uiso 1 1 calc R U . . .
H56C H 0.0468 0.3554 0.3937 0.167 Uiso 1 1 calc R U . . .
C56B C 0.1336(3) 0.1723(2) 0.41077(19) 0.0920(15) Uani 1 1 d . . . . .
H56D H 0.1813 0.1412 0.3884 0.110 Uiso 1 1 calc R U . . .
H56E H 0.1536 0.1771 0.4535 0.110 Uiso 1 1 calc R U . . .
H56F H 0.0711 0.1455 0.4085 0.110 Uiso 1 1 calc R U . . .
C57 C 0.43903(18) 0.40451(15) 0.43072(11) 0.0342(6) Uani 1 1 d . . . . .
H57 H 0.4389 0.4591 0.4127 0.041 Uiso 1 1 calc R U . . .
C57A C 0.4225(2) 0.41286(18) 0.49919(11) 0.0495(7) Uani 1 1 d . . . . .
H57A H 0.4756 0.4430 0.5175 0.059 Uiso 1 1 calc R U . . .
H57B H 0.3619 0.4410 0.5062 0.059 Uiso 1 1 calc R U . . .
H57C H 0.4194 0.3600 0.5178 0.059 Uiso 1 1 calc R U . . .
C57B C 0.53690(19) 0.36684(18) 0.41782(14) 0.0475(7) Uani 1 1 d . . . . .
H57D H 0.5876 0.3985 0.4373 0.057 Uiso 1 1 calc R U . . .
H57E H 0.5383 0.3126 0.4341 0.057 Uiso 1 1 calc R U . . .
H57F H 0.5475 0.3653 0.3738 0.057 Uiso 1 1 calc R U . . .
B1 B 0.62043(18) 0.21915(15) 0.20959(11) 0.0240(5) Uani 1 1 d . . . . .
H1B H 0.6884 0.2064 0.1987 0.029 Uiso 1 1 calc R U . . .


_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
Sm N41 2.3791(18) . ?
Sm N51 2.3835(18) . ?
Sm N52 2.4092(18) . ?
Sm N42 2.4195(19) . ?
Sm N32 2.5363(18) . ?
Sm N22 2.5709(18) . ?
Sm N12 2.5743(18) . ?
Sm N1 2.601(2) . ?
N1 C1 1.135(3) . ?
N11 C15 1.360(3) . ?
N11 N12 1.375(2) . ?
N11 B1 1.546(3) . ?
N12 C13 1.337(3) . ?
N21 C25 1.353(3) . ?
N21 N22 1.383(2) . ?
N21 B1 1.550(3) . ?
N22 C23 1.343(3) . ?
N31 C35 1.360(3) . ?
N31 N32 1.383(2) . ?
N31 B1 1.548(3) . ?
N32 C33 1.343(3) . ?
N41 C45 1.346(3) . ?
N41 N42 1.382(3) . ?
N42 C43 1.351(3) . ?
N51 C55 1.338(3) . ?
N51 N52 1.387(2) . ?
N52 C53 1.346(3) . ?
C1 C2 1.459(4) . ?
C13 C14 1.394(3) . ?
C13 C17 1.505(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.501(3) . ?
C16 C16B 1.522(4) . ?
C16 C16A 1.530(3) . ?
C17 C17B 1.507(4) . ?
C17 C17A 1.521(3) . ?
C23 C24 1.398(3) . ?
C23 C27 1.514(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.502(3) . ?
C26 C26B 1.522(4) . ?
C26 C26A 1.525(4) . ?
C27 C27B 1.521(4) . ?
C27 C27A 1.526(4) . ?
C33 C34 1.397(3) . ?
C33 C37 1.501(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.506(3) . ?
C36 C36A 1.523(4) . ?
C36 C36B 1.528(3) . ?
C37 C37A 1.521(4) . ?
C37 C37B 1.530(3) . ?
C43 C44 1.396(3) . ?
C43 C47 1.509(3) . ?
C44 C45 1.387(3) . ?
C45 C46 1.507(4) . ?
C46 C46A 1.504(4) . ?
C46 C46B 1.516(4) . ?
C47 C47A 1.514(4) . ?
C47 C47B 1.514(4) . ?
C53 C54 1.392(3) . ?
C53 C57 1.507(3) . ?
C54 C55 1.395(3) . ?
C55 C56 1.508(3) . ?
C56 C56A 1.493(4) . ?
C56 C56B 1.509(4) . ?
C57 C57A 1.529(3) . ?
C57 C57B 1.530(4) . ?

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
N41 Sm N51 85.38(6) . . ?
N41 Sm N52 108.12(6) . . ?
N51 Sm N52 33.63(6) . . ?
N41 Sm N42 33.46(6) . . ?
N51 Sm N42 105.82(6) . . ?
N52 Sm N42 112.21(6) . . ?
N41 Sm N32 120.03(6) . . ?
N51 Sm N32 119.19(6) . . ?
N52 Sm N32 86.09(6) . . ?
N42 Sm N32 86.77(6) . . ?
N41 Sm N22 91.57(6) . . ?
N51 Sm N22 160.99(6) . . ?
N52 Sm N22 159.35(6) . . ?
N42 Sm N22 80.77(6) . . ?
N32 Sm N22 78.46(6) . . ?
N41 Sm N12 159.12(6) . . ?
N51 Sm N12 99.49(6) . . ?
N52 Sm N12 85.76(6) . . ?
N42 Sm N12 153.93(6) . . ?
N32 Sm N12 75.37(6) . . ?
N22 Sm N12 77.19(6) . . ?
N41 Sm N1 85.82(6) . . ?
N51 Sm N1 86.20(6) . . ?
N52 Sm N1 111.85(6) . . ?
N42 Sm N1 113.03(6) . . ?
N32 Sm N1 143.20(6) . . ?
N22 Sm N1 74.87(6) . . ?
N12 Sm N1 74.35(6) . . ?
C1 N1 Sm 159.16(19) . . ?
C15 N11 N12 109.91(17) . . ?
C15 N11 B1 129.65(18) . . ?
N12 N11 B1 120.32(17) . . ?
C13 N12 N11 106.40(17) . . ?
C13 N12 Sm 129.81(14) . . ?
N11 N12 Sm 114.01(12) . . ?
C25 N21 N22 110.00(18) . . ?
C25 N21 B1 128.97(19) . . ?
N22 N21 B1 120.79(17) . . ?
C23 N22 N21 106.06(17) . . ?
C23 N22 Sm 130.90(14) . . ?
N21 N22 Sm 113.13(12) . . ?
C35 N31 N32 109.83(17) . . ?
C35 N31 B1 128.57(18) . . ?
N32 N31 B1 119.45(16) . . ?
C33 N32 N31 106.40(17) . . ?
C33 N32 Sm 133.89(14) . . ?
N31 N32 Sm 114.37(12) . . ?
C45 N41 N42 108.57(18) . . ?
C45 N41 Sm 168.12(16) . . ?
N42 N41 Sm 74.87(11) . . ?
C43 N42 N41 107.76(18) . . ?
C43 N42 Sm 168.23(16) . . ?
N41 N42 Sm 71.67(11) . . ?
C55 N51 N52 108.45(18) . . ?
C55 N51 Sm 176.69(17) . . ?
N52 N51 Sm 74.20(11) . . ?
C53 N52 N51 107.86(18) . . ?
C53 N52 Sm 177.86(17) . . ?
N51 N52 Sm 72.17(11) . . ?
N1 C1 C2 179.2(3) . . ?
N12 C13 C14 110.26(19) . . ?
N12 C13 C17 120.6(2) . . ?
C14 C13 C17 128.9(2) . . ?
C15 C14 C13 106.01(19) . . ?
N11 C15 C14 107.40(19) . . ?
N11 C15 C16 122.4(2) . . ?
C14 C15 C16 130.0(2) . . ?
C15 C16 C16B 110.4(2) . . ?
C15 C16 C16A 111.4(2) . . ?
C16B C16 C16A 109.8(2) . . ?
C13 C17 C17B 109.6(2) . . ?
C13 C17 C17A 113.0(2) . . ?
C17B C17 C17A 110.9(2) . . ?
N22 C23 C24 110.2(2) . . ?
N22 C23 C27 121.9(2) . . ?
C24 C23 C27 127.8(2) . . ?
C25 C24 C23 105.8(2) . . ?
N21 C25 C24 107.8(2) . . ?
N21 C25 C26 123.0(2) . . ?
C24 C25 C26 129.0(2) . . ?
C25 C26 C26B 111.6(2) . . ?
C25 C26 C26A 109.8(2) . . ?
C26B C26 C26A 110.2(2) . . ?
C23 C27 C27B 110.4(2) . . ?
C23 C27 C27A 112.6(2) . . ?
C27B C27 C27A 109.5(2) . . ?
N32 C33 C34 109.9(2) . . ?
N32 C33 C37 122.3(2) . . ?
C34 C33 C37 127.7(2) . . ?
C35 C34 C33 106.4(2) . . ?
N31 C35 C34 107.44(19) . . ?
N31 C35 C36 122.7(2) . . ?
C34 C35 C36 129.8(2) . . ?
C35 C36 C36A 111.1(2) . . ?
C35 C36 C36B 110.6(2) . . ?
C36A C36 C36B 110.6(2) . . ?
C33 C37 C37A 111.8(2) . . ?
C33 C37 C37B 110.6(2) . . ?
C37A C37 C37B 109.7(2) . . ?
N42 C43 C44 108.8(2) . . ?
N42 C43 C47 121.3(2) . . ?
C44 C43 C47 129.9(2) . . ?
C45 C44 C43 106.0(2) . . ?
N41 C45 C44 108.8(2) . . ?
N41 C45 C46 120.0(2) . . ?
C44 C45 C46 131.2(2) . . ?
C46A C46 C45 111.5(2) . . ?
C46A C46 C46B 110.4(3) . . ?
C45 C46 C46B 111.8(2) . . ?
C43 C47 C47A 112.1(2) . . ?
C43 C47 C47B 111.8(2) . . ?
C47A C47 C47B 111.4(2) . . ?
N52 C53 C54 109.0(2) . . ?
N52 C53 C57 122.1(2) . . ?
C54 C53 C57 129.0(2) . . ?
C53 C54 C55 105.8(2) . . ?
N51 C55 C54 108.9(2) . . ?
N51 C55 C56 121.6(2) . . ?
C54 C55 C56 129.4(2) . . ?
C56A C56 C55 111.2(3) . . ?
C56A C56 C56B 112.1(4) . . ?
C55 C56 C56B 110.5(2) . . ?
C53 C57 C57A 110.3(2) . . ?
C53 C57 C57B 111.9(2) . . ?
C57A C57 C57B 111.1(2) . . ?
N11 B1 N31 108.68(17) . . ?
N11 B1 N21 109.99(18) . . ?
N31 B1 N21 111.56(18) . . ?

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
N41 Sm N1 C1 127.2(6) . . . . ?
N51 Sm N1 C1 -147.2(6) . . . . ?
N52 Sm N1 C1 -125.0(6) . . . . ?
N42 Sm N1 C1 107.2(6) . . . . ?
N32 Sm N1 C1 -10.6(6) . . . . ?
N22 Sm N1 C1 34.4(6) . . . . ?
N12 Sm N1 C1 -46.2(6) . . . . ?
C15 N11 N12 C13 -1.3(2) . . . . ?
B1 N11 N12 C13 175.13(19) . . . . ?
C15 N11 N12 Sm 148.22(14) . . . . ?
B1 N11 N12 Sm -35.4(2) . . . . ?
N41 Sm N12 C13 -102.9(2) . . . . ?
N51 Sm N12 C13 -0.8(2) . . . . ?
N52 Sm N12 C13 29.97(19) . . . . ?
N42 Sm N12 C13 165.27(17) . . . . ?
N32 Sm N12 C13 117.03(19) . . . . ?
N22 Sm N12 C13 -161.8(2) . . . . ?
N1 Sm N12 C13 -84.13(19) . . . . ?
N41 Sm N12 N11 116.43(18) . . . . ?
N51 Sm N12 N11 -141.51(13) . . . . ?
N52 Sm N12 N11 -110.71(14) . . . . ?
N42 Sm N12 N11 24.6(2) . . . . ?
N32 Sm N12 N11 -23.65(13) . . . . ?
N22 Sm N12 N11 57.57(13) . . . . ?
N1 Sm N12 N11 135.19(14) . . . . ?
C25 N21 N22 C23 -1.2(2) . . . . ?
B1 N21 N22 C23 173.74(19) . . . . ?
C25 N21 N22 Sm 148.56(15) . . . . ?
B1 N21 N22 Sm -36.5(2) . . . . ?
N41 Sm N22 C23 -43.5(2) . . . . ?
N51 Sm N22 C23 36.9(3) . . . . ?
N52 Sm N22 C23 153.8(2) . . . . ?
N42 Sm N22 C23 -75.3(2) . . . . ?
N32 Sm N22 C23 -163.8(2) . . . . ?
N12 Sm N22 C23 118.8(2) . . . . ?
N1 Sm N22 C23 41.8(2) . . . . ?
N41 Sm N22 N21 176.36(14) . . . . ?
N51 Sm N22 N21 -103.3(2) . . . . ?
N52 Sm N22 N21 13.7(3) . . . . ?
N42 Sm N22 N21 144.57(15) . . . . ?
N32 Sm N22 N21 56.00(14) . . . . ?
N12 Sm N22 N21 -21.41(13) . . . . ?
N1 Sm N22 N21 -98.40(14) . . . . ?
C35 N31 N32 C33 -1.0(2) . . . . ?
B1 N31 N32 C33 163.72(18) . . . . ?
C35 N31 N32 Sm 156.90(13) . . . . ?
B1 N31 N32 Sm -38.4(2) . . . . ?
N41 Sm N32 C33 46.0(2) . . . . ?
N51 Sm N32 C33 -56.5(2) . . . . ?
N52 Sm N32 C33 -62.7(2) . . . . ?
N42 Sm N32 C33 49.9(2) . . . . ?
N22 Sm N32 C33 131.1(2) . . . . ?
N12 Sm N32 C33 -149.3(2) . . . . ?
N1 Sm N32 C33 175.22(18) . . . . ?
N41 Sm N32 N31 -103.97(14) . . . . ?
N51 Sm N32 N31 153.54(13) . . . . ?
N52 Sm N32 N31 147.33(14) . . . . ?
N42 Sm N32 N31 -100.12(14) . . . . ?
N22 Sm N32 N31 -18.89(13) . . . . ?
N12 Sm N32 N31 60.71(13) . . . . ?
N1 Sm N32 N31 25.23(19) . . . . ?
N51 Sm N41 C45 -123.3(8) . . . . ?
N52 Sm N41 C45 -148.4(8) . . . . ?
N42 Sm N41 C45 108.5(8) . . . . ?
N32 Sm N41 C45 115.5(8) . . . . ?
N22 Sm N41 C45 37.9(8) . . . . ?
N12 Sm N41 C45 -18.7(9) . . . . ?
N1 Sm N41 C45 -36.8(8) . . . . ?
N51 Sm N41 N42 128.20(12) . . . . ?
N52 Sm N41 N42 103.08(11) . . . . ?
N32 Sm N41 N42 6.98(13) . . . . ?
N22 Sm N41 N42 -70.59(11) . . . . ?
N12 Sm N41 N42 -127.19(16) . . . . ?
N1 Sm N41 N42 -145.29(12) . . . . ?
C45 N41 N42 C43 -0.5(2) . . . . ?
Sm N41 N42 C43 167.64(16) . . . . ?
C45 N41 N42 Sm -168.12(17) . . . . ?
N41 Sm N42 C43 -89.1(8) . . . . ?
N51 Sm N42 C43 -143.6(8) . . . . ?
N52 Sm N42 C43 -178.6(8) . . . . ?
N32 Sm N42 C43 96.9(8) . . . . ?
N22 Sm N42 C43 18.1(8) . . . . ?
N12 Sm N42 C43 50.6(8) . . . . ?
N1 Sm N42 C43 -51.0(8) . . . . ?
N51 Sm N42 N41 -54.50(12) . . . . ?
N52 Sm N42 N41 -89.51(12) . . . . ?
N32 Sm N42 N41 -173.95(11) . . . . ?
N22 Sm N42 N41 107.22(11) . . . . ?
N12 Sm N42 N41 139.75(13) . . . . ?
N1 Sm N42 N41 38.11(13) . . . . ?
N41 Sm N51 N52 -133.23(12) . . . . ?
N42 Sm N51 N52 -106.46(11) . . . . ?
N32 Sm N51 N52 -11.23(13) . . . . ?
N22 Sm N51 N52 145.42(17) . . . . ?
N12 Sm N51 N52 67.24(12) . . . . ?
N1 Sm N51 N52 140.67(12) . . . . ?
C55 N51 N52 C53 0.2(3) . . . . ?
Sm N51 N52 C53 -177.75(17) . . . . ?
C55 N51 N52 Sm 177.92(18) . . . . ?
N41 Sm N52 N51 49.83(12) . . . . ?
N42 Sm N52 N51 85.29(12) . . . . ?
N32 Sm N52 N51 170.19(12) . . . . ?
N22 Sm N52 N51 -148.39(16) . . . . ?
N12 Sm N52 N51 -114.21(12) . . . . ?
N1 Sm N52 N51 -42.95(13) . . . . ?
N11 N12 C13 C14 0.7(2) . . . . ?
Sm N12 C13 C14 -142.21(17) . . . . ?
N11 N12 C13 C17 -174.00(19) . . . . ?
Sm N12 C13 C17 43.1(3) . . . . ?
N12 C13 C14 C15 0.2(3) . . . . ?
C17 C13 C14 C15 174.3(2) . . . . ?
N12 N11 C15 C14 1.4(2) . . . . ?
B1 N11 C15 C14 -174.6(2) . . . . ?
N12 N11 C15 C16 -174.2(2) . . . . ?
B1 N11 C15 C16 9.8(4) . . . . ?
C13 C14 C15 N11 -0.9(3) . . . . ?
C13 C14 C15 C16 174.2(2) . . . . ?
N11 C15 C16 C16B 74.2(3) . . . . ?
C14 C15 C16 C16B -100.3(3) . . . . ?
N11 C15 C16 C16A -163.6(2) . . . . ?
C14 C15 C16 C16A 21.9(4) . . . . ?
N12 C13 C17 C17B 95.6(3) . . . . ?
C14 C13 C17 C17B -77.9(3) . . . . ?
N12 C13 C17 C17A -140.2(2) . . . . ?
C14 C13 C17 C17A 46.2(4) . . . . ?
N21 N22 C23 C24 0.9(3) . . . . ?
Sm N22 C23 C24 -141.29(18) . . . . ?
N21 N22 C23 C27 -175.4(2) . . . . ?
Sm N22 C23 C27 42.4(3) . . . . ?
N22 C23 C24 C25 -0.3(3) . . . . ?
C27 C23 C24 C25 175.7(2) . . . . ?
N22 N21 C25 C24 1.0(3) . . . . ?
B1 N21 C25 C24 -173.4(2) . . . . ?
N22 N21 C25 C26 -174.9(2) . . . . ?
B1 N21 C25 C26 10.8(4) . . . . ?
C23 C24 C25 N21 -0.4(3) . . . . ?
C23 C24 C25 C26 175.1(3) . . . . ?
N21 C25 C26 C26B -164.3(2) . . . . ?
C24 C25 C26 C26B 20.7(4) . . . . ?
N21 C25 C26 C26A 73.3(3) . . . . ?
C24 C25 C26 C26A -101.7(3) . . . . ?
N22 C23 C27 C27B 105.4(3) . . . . ?
C24 C23 C27 C27B -70.2(3) . . . . ?
N22 C23 C27 C27A -131.9(3) . . . . ?
C24 C23 C27 C27A 52.5(4) . . . . ?
N31 N32 C33 C34 0.8(2) . . . . ?
Sm N32 C33 C34 -150.83(16) . . . . ?
N31 N32 C33 C37 -178.3(2) . . . . ?
Sm N32 C33 C37 30.1(3) . . . . ?
N32 C33 C34 C35 -0.3(3) . . . . ?
C37 C33 C34 C35 178.7(2) . . . . ?
N32 N31 C35 C34 0.8(2) . . . . ?
B1 N31 C35 C34 -162.1(2) . . . . ?
N32 N31 C35 C36 -178.67(19) . . . . ?
B1 N31 C35 C36 18.4(3) . . . . ?
C33 C34 C35 N31 -0.3(3) . . . . ?
C33 C34 C35 C36 179.1(2) . . . . ?
N31 C35 C36 C36A 62.7(3) . . . . ?
C34 C35 C36 C36A -116.7(3) . . . . ?
N31 C35 C36 C36B -174.0(2) . . . . ?
C34 C35 C36 C36B 6.6(4) . . . . ?
N32 C33 C37 C37A -111.5(3) . . . . ?
C34 C33 C37 C37A 69.6(3) . . . . ?
N32 C33 C37 C37B 125.9(2) . . . . ?
C34 C33 C37 C37B -53.0(3) . . . . ?
N41 N42 C43 C44 0.5(3) . . . . ?
Sm N42 C43 C44 85.7(8) . . . . ?
N41 N42 C43 C47 179.9(2) . . . . ?
Sm N42 C43 C47 -94.8(8) . . . . ?
N42 C43 C44 C45 -0.3(3) . . . . ?
C47 C43 C44 C45 -179.7(2) . . . . ?
N42 N41 C45 C44 0.3(3) . . . . ?
Sm N41 C45 C44 -104.7(8) . . . . ?
N42 N41 C45 C46 -179.5(2) . . . . ?
Sm N41 C45 C46 75.4(8) . . . . ?
C43 C44 C45 N41 0.0(3) . . . . ?
C43 C44 C45 C46 179.8(3) . . . . ?
N41 C45 C46 C46A 76.5(3) . . . . ?
C44 C45 C46 C46A -103.3(3) . . . . ?
N41 C45 C46 C46B -159.5(2) . . . . ?
C44 C45 C46 C46B 20.7(4) . . . . ?
N42 C43 C47 C47A 42.6(3) . . . . ?
C44 C43 C47 C47A -138.1(3) . . . . ?
N42 C43 C47 C47B 168.6(2) . . . . ?
C44 C43 C47 C47B -12.1(4) . . . . ?
N51 N52 C53 C54 -0.1(3) . . . . ?
N51 N52 C53 C57 178.3(2) . . . . ?
N52 C53 C54 C55 0.0(3) . . . . ?
C57 C53 C54 C55 -178.2(2) . . . . ?
N52 N51 C55 C54 -0.2(3) . . . . ?
N52 N51 C55 C56 -177.6(2) . . . . ?
C53 C54 C55 N51 0.1(3) . . . . ?
C53 C54 C55 C56 177.2(3) . . . . ?
N51 C55 C56 C56A -144.5(4) . . . . ?
C54 C55 C56 C56A 38.7(5) . . . . ?
N51 C55 C56 C56B 90.4(3) . . . . ?
C54 C55 C56 C56B -86.5(4) . . . . ?
N52 C53 C57 C57A -164.1(2) . . . . ?
C54 C53 C57 C57A 14.0(4) . . . . ?
N52 C53 C57 C57B -39.9(3) . . . . ?
C54 C53 C57 C57B 138.1(3) . . . . ?
C15 N11 B1 N31 -99.1(3) . . . . ?
N12 N11 B1 N31 85.3(2) . . . . ?
C15 N11 B1 N21 138.5(2) . . . . ?
N12 N11 B1 N21 -37.1(3) . . . . ?
C35 N31 B1 N11 125.1(2) . . . . ?
N32 N31 B1 N11 -36.4(2) . . . . ?
C35 N31 B1 N21 -113.4(2) . . . . ?
N32 N31 B1 N21 85.0(2) . . . . ?
C25 N21 B1 N11 -99.9(3) . . . . ?
N22 N21 B1 N11 86.3(2) . . . . ?
C25 N21 B1 N31 139.5(2) . . . . ?
N22 N21 B1 N31 -34.4(3) . . . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-3

