# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1-eu
_database_code_depnum_ccdc_archive 'CCDC 2178624'
loop_
_audit_author_name
_audit_author_address
'Robert W Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 Eu N8, 2(C24 H20 B)'
_chemical_formula_sum            'C84 H76 B2 Eu N8'
_chemical_formula_weight         1371.10
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.400(3)
_cell_length_b                   14.478(3)
_cell_length_c                   19.954(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.31(3)
_cell_angle_gamma                90
_cell_volume                     3486.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    64497
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.317
_cell_measurement_theta_min      1.754
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       thick-plate
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.317
_diffrn_reflns_theta_min         1.754
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9191
_reflns_number_total             10464
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0086(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         10464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+0.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.65934(12) 0.37425(10) 0.63625(8) 0.0565(3) Uani 1 1 d . . . . .
H1A H 0.724554 0.383746 0.616273 0.068 Uiso 1 1 calc R U . . .
H1B H 0.676530 0.322693 0.669596 0.068 Uiso 1 1 calc R U . . .
C2 C 0.63958(11) 0.46067(11) 0.67380(7) 0.0516(3) Uani 1 1 d . . . . .
C3 C 0.68175(12) 0.47010(16) 0.74378(9) 0.0595(3) Uani 1 1 d . . . . .
H3 H 0.721670 0.420948 0.769789 0.071 Uiso 1 1 calc R U . . .
C4 C 0.66506(14) 0.55212(14) 0.77551(9) 0.0675(4) Uani 1 1 d . . . . .
H4 H 0.694152 0.559960 0.823548 0.081 Uiso 1 1 calc R U . . .
C5 C 0.60656(14) 0.62178(13) 0.73746(10) 0.0694(4) Uani 1 1 d . . . . .
H5 H 0.594315 0.678724 0.758174 0.083 Uiso 1 1 calc R U . . .
C6 C 0.56610(16) 0.60681(12) 0.66836(10) 0.0713(4) Uani 1 1 d . . . . .
H6 H 0.524509 0.654836 0.641919 0.086 Uiso 1 1 calc R U . . .
C7 C 0.47071(12) 0.31881(10) 0.61087(7) 0.0536(3) Uani 1 1 d . . . . .
H7A H 0.462489 0.363394 0.646983 0.064 Uiso 1 1 calc R U . . .
H7B H 0.488787 0.257851 0.633106 0.064 Uiso 1 1 calc R U . . .
C8 C 0.36247(12) 0.31183(10) 0.55834(7) 0.0533(3) Uani 1 1 d . . . . .
C9 C 0.28547(16) 0.24502(14) 0.56421(10) 0.0666(4) Uani 1 1 d . . . . .
H9 H 0.301898 0.200013 0.599748 0.080 Uiso 1 1 calc R U . . .
C10 C 0.18387(16) 0.24496(16) 0.51727(11) 0.0795(5) Uani 1 1 d . . . . .
H10 H 0.129351 0.200080 0.520393 0.095 Uiso 1 1 calc R U . . .
C11 C 0.16280(15) 0.31092(16) 0.46588(10) 0.0796(5) Uani 1 1 d . . . . .
H11 H 0.093277 0.313073 0.433655 0.095 Uiso 1 1 calc R U . . .
C12 C 0.24447(15) 0.37304(14) 0.46254(10) 0.0757(5) Uani 1 1 d . . . . .
H12 H 0.230579 0.417019 0.426228 0.091 Uiso 1 1 calc R U . . .
C13 C 0.59318(13) 0.27315(10) 0.53922(8) 0.0598(3) Uani 1 1 d . . . . .
H13A H 0.524458 0.245356 0.511283 0.072 Uiso 1 1 calc R U . . .
H13B H 0.632585 0.224756 0.570557 0.072 Uiso 1 1 calc R U . . .
C14 C 0.66545(13) 0.30322(11) 0.49176(8) 0.0570(3) Uani 1 1 d . . . . .
C15 C 0.73159(19) 0.23930(16) 0.46863(12) 0.0764(5) Uani 1 1 d . . . . .
H15 H 0.734274 0.177107 0.484097 0.092 Uiso 1 1 calc R U . . .
C16 C 0.79351(19) 0.26669(16) 0.42298(12) 0.0876(6) Uani 1 1 d . . . . .
H16 H 0.838512 0.223459 0.406137 0.105 Uiso 1 1 calc R U . . .
C17 C 0.78932(17) 0.35748(16) 0.40211(10) 0.0818(5) Uani 1 1 d . . . . .
H17 H 0.831662 0.378346 0.370991 0.098 Uiso 1 1 calc R U . . .
C18 C 0.72232(17) 0.41705(14) 0.42746(10) 0.0762(5) Uani 1 1 d . . . . .
H18 H 0.719917 0.479870 0.413447 0.091 Uiso 1 1 calc R U . . .
Eu1 Eu 0.500000 0.500000 0.500000 0.05057(6) Uani 1 2 d S . P . .
N1 N 0.56314(9) 0.34858(8) 0.58071(6) 0.0494(2) Uani 1 1 d . . . . .
N2 N 0.58160(13) 0.52859(12) 0.63580(7) 0.0624(3) Uani 1 1 d . . . . .
N3 N 0.34328(13) 0.37541(12) 0.50772(8) 0.0627(4) Uani 1 1 d . . . . .
N4 N 0.65976(14) 0.39109(12) 0.47120(9) 0.0640(4) Uani 1 1 d . . . . .
B1 B 0.06623(16) 0.49438(8) 0.78699(12) 0.0437(4) Uani 1 1 d . . . . .
C19 C -0.01160(10) 0.46453(10) 0.84055(7) 0.0474(3) Uani 1 1 d . . . . .
C20 C -0.05375(12) 0.37554(10) 0.84513(8) 0.0558(3) Uani 1 1 d . . . . .
H20 H -0.036698 0.328482 0.816035 0.067 Uiso 1 1 calc R U . . .
C21 C -0.11966(13) 0.35341(11) 0.89069(9) 0.0643(4) Uani 1 1 d . . . . .
H21 H -0.146638 0.292170 0.891968 0.077 Uiso 1 1 calc R U . . .
C22 C -0.14597(15) 0.41917(13) 0.93368(9) 0.0703(4) Uani 1 1 d . . . . .
H22 H -0.192033 0.404302 0.964165 0.084 Uiso 1 1 calc R U . . .
C23 C -0.1047(3) 0.50672(11) 0.93198(18) 0.0708(7) Uani 1 1 d . . . . .
H23 H -0.120469 0.552592 0.962411 0.085 Uiso 1 1 calc R U . . .
C24 C -0.04000(15) 0.52866(14) 0.88596(9) 0.0624(4) Uani 1 1 d . . . . .
H24 H -0.013748 0.590223 0.885297 0.075 Uiso 1 1 calc R U . . .
C25 C 0.03412(10) 0.59998(9) 0.75950(7) 0.0452(2) Uani 1 1 d . . . . .
C26 C -0.07704(10) 0.62767(9) 0.73869(8) 0.0526(3) Uani 1 1 d . . . . .
H26 H -0.133114 0.584747 0.742798 0.063 Uiso 1 1 calc R U . . .
C27 C -0.10892(12) 0.71464(10) 0.71245(8) 0.0573(3) Uani 1 1 d . . . . .
H27 H -0.185345 0.730078 0.699192 0.069 Uiso 1 1 calc R U . . .
C28 C -0.03004(13) 0.77886(10) 0.70551(8) 0.0576(3) Uani 1 1 d . . . . .
H28 H -0.051496 0.838167 0.686745 0.069 Uiso 1 1 calc R U . . .
C29 C 0.08021(12) 0.75562(10) 0.72620(8) 0.0550(3) Uani 1 1 d . . . . .
H29 H 0.135460 0.799435 0.722291 0.066 Uiso 1 1 calc R U . . .
C30 C 0.11134(12) 0.66771(11) 0.75300(8) 0.0482(3) Uani 1 1 d . . . . .
H30 H 0.188004 0.653548 0.767342 0.058 Uiso 1 1 calc R U . . .
C31 C 0.19761(16) 0.49056(9) 0.82609(12) 0.0497(4) Uani 1 1 d . . . . .
C32 C 0.2367(2) 0.49341(11) 0.89705(17) 0.0682(6) Uani 1 1 d . . . . .
H32 H 0.185181 0.493681 0.925698 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3509(3) 0.49590(14) 0.9275(3) 0.0946(13) Uani 1 1 d . . . . .
H33 H 0.375011 0.496983 0.976246 0.114 Uiso 1 1 calc R U . . .
C34 C 0.4279(3) 0.49679(12) 0.8882(3) 0.0958(15) Uani 1 1 d . . . . .
H34 H 0.504738 0.499286 0.909261 0.115 Uiso 1 1 calc R U . . .
C35 C 0.3923(2) 0.49403(11) 0.8178(3) 0.0783(10) Uani 1 1 d . . . . .
H35 H 0.444853 0.494626 0.789910 0.094 Uiso 1 1 calc R U . . .
C36 C 0.27935(18) 0.49034(11) 0.78717(17) 0.0610(5) Uani 1 1 d . . . . .
H36 H 0.256617 0.487579 0.738376 0.073 Uiso 1 1 calc R U . . .
C37 C 0.04322(11) 0.42164(10) 0.72160(8) 0.0517(3) Uani 1 1 d . . . . .
C38 C 0.08913(15) 0.33209(13) 0.72901(11) 0.0640(4) Uani 1 1 d . . . . .
H38 H 0.138753 0.316317 0.771254 0.077 Uiso 1 1 calc R U . . .
C39 C 0.06507(16) 0.26585(14) 0.67732(13) 0.0807(6) Uani 1 1 d . . . . .
H39 H 0.096522 0.205848 0.684873 0.097 Uiso 1 1 calc R U . . .
C40 C -0.00477(17) 0.28776(17) 0.61497(13) 0.0930(7) Uani 1 1 d . . . . .
H40 H -0.022636 0.242745 0.579504 0.112 Uiso 1 1 calc R U . . .
C41 C -0.04819(16) 0.37512(19) 0.60462(11) 0.0904(7) Uani 1 1 d . . . . .
H41 H -0.095194 0.390957 0.561477 0.108 Uiso 1 1 calc R U . . .
C42 C -0.02379(14) 0.44091(14) 0.65706(9) 0.0681(4) Uani 1 1 d . . . . .
H42 H -0.054103 0.501162 0.648325 0.082 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(2) . ?
C1 N1 1.4768(19) . ?
C2 C3 1.380(2) . ?
C2 N2 1.345(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9500 . ?
C6 N2 1.341(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(2) . ?
C7 N1 1.4762(17) . ?
C8 C9 1.383(2) . ?
C8 N3 1.347(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9500 . ?
C12 N3 1.344(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(2) . ?
C13 N1 1.4693(18) . ?
C14 C15 1.384(2) . ?
C14 N4 1.334(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C18 N4 1.348(2) . ?
Eu1 N1 2.7262(12) 3_666 ?
Eu1 N1 2.7262(12) . ?
Eu1 N2 2.6973(17) . ?
Eu1 N2 2.6973(17) 3_666 ?
Eu1 N3 2.6819(17) 3_666 ?
Eu1 N3 2.6818(17) . ?
Eu1 N4 2.6953(16) . ?
Eu1 N4 2.6953(16) 3_666 ?
B1 C19 1.654(2) . ?
B1 C25 1.6420(19) . ?
B1 C31 1.637(3) . ?
B1 C37 1.650(2) . ?
C19 C20 1.4013(19) . ?
C19 C24 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.4035(18) . ?
C25 C30 1.3973(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3859(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C36 1.412(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(2) . ?
C37 C42 1.391(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(3) . ?
C42 H42 0.9500 . ?

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
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.73(11) . . ?
C3 C2 C1 121.19(15) . . ?
N2 C2 C1 116.99(15) . . ?
N2 C2 C3 121.80(17) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.08(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.70(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.82(17) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 118.0 . . ?
N2 C6 C5 124.08(17) . . ?
N2 C6 H6 118.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 C8 112.79(11) . . ?
C9 C8 C7 120.70(14) . . ?
N3 C8 C7 116.88(13) . . ?
N3 C8 C9 122.37(16) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.75(19) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.23(18) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.38(18) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.1 . . ?
N3 C12 C11 123.71(19) . . ?
N3 C12 H12 118.1 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
N1 C13 C14 113.78(13) . . ?
C15 C14 C13 119.94(16) . . ?
N4 C14 C13 118.10(13) . . ?
N4 C14 C15 121.90(17) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.15(17) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.20(18) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 118.3 . . ?
N4 C18 C17 123.44(19) . . ?
N4 C18 H18 118.3 . . ?
N1 Eu1 N1 180.00(3) . 3_666 ?
N2 Eu1 N1 117.41(5) . 3_666 ?
N2 Eu1 N1 117.41(5) 3_666 . ?
N2 Eu1 N1 62.59(5) 3_666 3_666 ?
N2 Eu1 N1 62.59(5) . . ?
N2 Eu1 N2 180.00(7) . 3_666 ?
N3 Eu1 N1 117.48(5) . 3_666 ?
N3 Eu1 N1 62.52(5) . . ?
N3 Eu1 N1 117.48(5) 3_666 . ?
N3 Eu1 N1 62.52(5) 3_666 3_666 ?
N3 Eu1 N2 98.90(5) 3_666 3_666 ?
N3 Eu1 N2 98.90(5) . . ?
N3 Eu1 N2 81.10(5) . 3_666 ?
N3 Eu1 N2 81.10(5) 3_666 . ?
N3 Eu1 N3 180.00(6) . 3_666 ?
N3 Eu1 N4 101.34(6) . . ?
N3 Eu1 N4 78.66(6) 3_666 . ?
N3 Eu1 N4 78.66(6) . 3_666 ?
N3 Eu1 N4 101.34(6) 3_666 3_666 ?
N4 Eu1 N1 118.02(4) . 3_666 ?
N4 Eu1 N1 61.99(4) 3_666 3_666 ?
N4 Eu1 N1 118.02(4) 3_666 . ?
N4 Eu1 N1 61.98(4) . . ?
N4 Eu1 N2 79.64(5) . 3_666 ?
N4 Eu1 N2 100.36(6) 3_666 3_666 ?
N4 Eu1 N2 100.36(6) . . ?
N4 Eu1 N2 79.64(6) 3_666 . ?
N4 Eu1 N4 180.0 3_666 . ?
C1 N1 Eu1 108.27(8) . . ?
C7 N1 C1 109.65(11) . . ?
C7 N1 Eu1 109.35(8) . . ?
C13 N1 C1 110.13(11) . . ?
C13 N1 C7 109.52(11) . . ?
C13 N1 Eu1 109.90(8) . . ?
C2 N2 Eu1 118.85(12) . . ?
C6 N2 C2 117.51(16) . . ?
C6 N2 Eu1 123.63(12) . . ?
C8 N3 Eu1 119.84(11) . . ?
C12 N3 C8 117.52(16) . . ?
C12 N3 Eu1 122.64(13) . . ?
C14 N4 C18 117.88(16) . . ?
C14 N4 Eu1 118.81(11) . . ?
C18 N4 Eu1 122.40(13) . . ?
C25 B1 C19 109.05(12) . . ?
C25 B1 C37 110.23(15) . . ?
C31 B1 C19 110.36(16) . . ?
C31 B1 C25 109.19(11) . . ?
C31 B1 C37 109.10(13) . . ?
C37 B1 C19 108.90(11) . . ?
C20 C19 B1 124.35(12) . . ?
C24 C19 B1 121.13(13) . . ?
C24 C19 C20 114.52(14) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.55(14) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.59(14) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.89(17) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 118.4 . . ?
C23 C24 C19 123.16(18) . . ?
C23 C24 H24 118.4 . . ?
C26 C25 B1 120.72(12) . . ?
C30 C25 B1 124.46(13) . . ?
C30 C25 C26 114.80(12) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 C25 123.13(12) . . ?
C27 C26 H26 118.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.21(13) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.93(13) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.30(13) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 122.61(13) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 B1 124.1(2) . . ?
C32 C31 C36 115.8(2) . . ?
C36 C31 B1 120.0(2) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.3(3) . . ?
C35 C36 H36 118.9 . . ?
C38 C37 B1 120.80(14) . . ?
C42 C37 B1 124.20(14) . . ?
C42 C37 C38 114.97(15) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 122.97(19) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.41(18) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 122.52(19) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?

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
C1 C2 C3 C4 177.52(14) . . . . ?
C1 C2 N2 C6 -178.22(15) . . . . ?
C1 C2 N2 Eu1 2.89(18) . . . . ?
C2 C1 N1 C7 -68.34(14) . . . . ?
C2 C1 N1 C13 171.08(11) . . . . ?
C2 C1 N1 Eu1 50.90(12) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C3 C2 N2 C6 0.2(2) . . . . ?
C3 C2 N2 Eu1 -178.71(11) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 N2 -0.9(3) . . . . ?
C5 C6 N2 C2 0.7(3) . . . . ?
C5 C6 N2 Eu1 179.52(14) . . . . ?
C7 C8 C9 C10 175.75(16) . . . . ?
C7 C8 N3 C12 -176.53(15) . . . . ?
C7 C8 N3 Eu1 3.60(18) . . . . ?
C8 C7 N1 C1 167.20(11) . . . . ?
C8 C7 N1 C13 -71.85(15) . . . . ?
C8 C7 N1 Eu1 48.63(13) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C8 N3 C12 0.9(3) . . . . ?
C9 C8 N3 Eu1 -178.93(12) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C10 C11 C12 N3 -2.0(3) . . . . ?
C11 C12 N3 C8 0.9(3) . . . . ?
C11 C12 N3 Eu1 -179.20(15) . . . . ?
C13 C14 C15 C16 177.19(19) . . . . ?
C13 C14 N4 C18 -178.35(17) . . . . ?
C13 C14 N4 Eu1 -9.0(2) . . . . ?
C14 C13 N1 C1 -74.18(16) . . . . ?
C14 C13 N1 C7 165.15(12) . . . . ?
C14 C13 N1 Eu1 45.01(15) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C15 C14 N4 C18 -1.0(3) . . . . ?
C15 C14 N4 Eu1 168.30(15) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 N4 -0.6(3) . . . . ?
C17 C18 N4 C14 1.4(3) . . . . ?
C17 C18 N4 Eu1 -167.53(16) . . . . ?
N1 C1 C2 C3 143.75(13) . . . . ?
N1 C1 C2 N2 -37.83(18) . . . . ?
N1 C7 C8 C9 145.97(14) . . . . ?
N1 C7 C8 N3 -36.52(18) . . . . ?
N1 C13 C14 C15 157.01(17) . . . . ?
N1 C13 C14 N4 -25.6(2) . . . . ?
N2 C2 C3 C4 -0.8(2) . . . . ?
N3 C8 C9 C10 -1.6(3) . . . . ?
N4 C14 C15 C16 -0.1(3) . . . . ?
B1 C19 C20 C21 -179.57(15) . . . . ?
B1 C19 C24 C23 -179.8(2) . . . . ?
B1 C25 C26 C27 -177.28(15) . . . . ?
B1 C25 C30 C29 176.84(15) . . . . ?
B1 C31 C32 C33 -175.83(14) . . . . ?
B1 C31 C36 C35 175.16(13) . . . . ?
B1 C37 C38 C39 174.65(16) . . . . ?
B1 C37 C42 C41 -174.89(17) . . . . ?
C19 B1 C25 C26 -44.4(2) . . . . ?
C19 B1 C25 C30 137.31(14) . . . . ?
C19 B1 C31 C32 -20.31(17) . . . . ?
C19 B1 C31 C36 164.03(12) . . . . ?
C19 B1 C37 C38 -76.32(17) . . . . ?
C19 B1 C37 C42 101.48(17) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 1.8(4) . . . . ?
C22 C23 C24 C19 -1.2(4) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C25 B1 C19 C20 143.63(14) . . . . ?
C25 B1 C19 C24 -36.7(2) . . . . ?
C25 B1 C31 C32 99.55(18) . . . . ?
C25 B1 C31 C36 -76.12(17) . . . . ?
C25 B1 C37 C38 164.09(14) . . . . ?
C25 B1 C37 C42 -18.1(2) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C26 C25 C30 C29 -1.5(2) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C29 C30 C25 0.6(2) . . . . ?
C30 C25 C26 C27 1.2(2) . . . . ?
C31 B1 C19 C20 -96.43(16) . . . . ?
C31 B1 C19 C24 83.22(16) . . . . ?
C31 B1 C25 C26 -165.06(15) . . . . ?
C31 B1 C25 C30 16.7(2) . . . . ?
C31 B1 C37 C38 44.19(19) . . . . ?
C31 B1 C37 C42 -138.01(16) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C31 C36 C35 -0.8(2) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
C36 C31 C32 C33 0.0(2) . . . . ?
C37 B1 C19 C20 23.3(2) . . . . ?
C37 B1 C19 C24 -157.05(14) . . . . ?
C37 B1 C25 C26 75.10(17) . . . . ?
C37 B1 C25 C30 -103.19(17) . . . . ?
C37 B1 C31 C32 -139.92(15) . . . . ?
C37 B1 C31 C36 44.41(17) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C38 C37 C42 C41 3.0(3) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C40 C41 C42 -1.2(3) . . . . ?
C40 C41 C42 C37 -0.9(3) . . . . ?
C42 C37 C38 C39 -3.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1-yb
_database_code_depnum_ccdc_archive 'CCDC 2178627'
loop_
_audit_author_name
_audit_author_address
'Robert W Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N8 Yb, 2(C24 H20 B)'
_chemical_formula_sum            'C84 H76 B2 N8 Yb'
_chemical_formula_weight         1392.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.31789(11)
_cell_length_b                   14.28779(11)
_cell_length_c                   19.67463(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.2045(8)
_cell_angle_gamma                90
_cell_volume                     3371.10(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20372
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8930
_cell_measurement_theta_min      3.8190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.0275
1 -1 -1 0.0275
1 0 3 0.0200
-1 0 -3 0.0200
0 0 1 0.0180
0 0 -1 0.0180

_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.105
_diffrn_reflns_theta_min         3.860
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -82.00   0.50    2.11    --  -48.20 -57.00  60.00   76
  2  ω   -117.00 -86.00   0.50    2.11    --  -48.20 -57.00  30.00   62
  3  ω   -120.00 -84.00   0.50    2.11    --  -48.20 -57.00   0.00   72
  4  ω   -115.00 -88.00   0.50    2.11    --  -48.20-125.00   0.00   54
  5  ω   -119.00 -87.00   0.50    2.11    --  -48.20-125.00  30.00   64
  6  ω   -152.00 -97.00   0.50    8.44    --  -86.25-125.00  60.00  110
  7  ω   -146.00-120.00   0.50    8.44    --  -86.25 -77.00   0.00   52
  8  ω   -158.00-101.00   0.50    8.44    --  -86.25 -77.00  60.00  114
  9  ω   -158.00-125.00   0.50    8.44    --  -86.25 -77.00 120.00   66
 10  ω    -42.00  25.00   0.50    2.11    --  -48.20  37.00 150.00  134
 11  ω    -10.00  23.00   0.50    2.11    --  -48.20  77.00 120.00   66
 12  ω    -16.00  27.00   0.50    2.11    --  -48.20  19.00  30.00   86
 13  ω    -20.00  27.00   0.50    2.11    --  -48.20  19.00 -90.00   94
 14  ω    -40.00 -14.00   0.50    8.44    --  -86.25  37.00  30.00   52
 15  ω    -71.00 -43.00   0.50    2.11    --  -48.20  77.00 120.00   56
 16  ω    -85.00 -23.00   0.50    2.11    --  -48.20 125.00 -60.00  124
 17  ω   -159.00 -77.00   0.50    8.44    --  -86.25 -37.00 -60.00  164
 18  ω     36.00  92.00   0.50    8.44    --  107.74 -99.00-120.00  112
 19  ω     81.00 106.00   0.50    8.44    --  107.74 -99.00-180.00   50
 20  ω     52.00 106.00   0.50    8.44    --  107.74 -99.00 -90.00  108
 21  ω     37.00  62.00   0.50    8.44    --  107.74 -57.00 -30.00   50
 22  ω     35.00  98.00   0.50    8.44    --  107.74 -99.00 -60.00  126
 23  ω     43.00 104.00   0.50    8.44    --  107.74 -99.00 -30.00  122
 24  ω     81.00 106.00   0.50    8.44    --  107.74 -99.00  30.00   50
 25  ω     50.00  76.00   0.50    8.44    --  107.74 -99.00  30.00   52
 26  ω     36.00 109.00   0.50    8.44    --  107.74-125.00  60.00  146
 27  ω     46.00 105.00   0.50    8.44    --  107.74 -99.00 150.00  118
 28  ω     36.00  62.00   0.50    8.44    --  107.74 -57.00 150.00   52
 29  ω     35.00 108.00   0.50    8.44    --  107.74-107.00 140.60  146
 30  ω     46.00  94.00   0.50    8.44    --  107.74-125.00 120.00   96
 31  ω     36.00  61.00   0.50    8.44    --  107.74 -57.00   0.00   50
 32  ω    105.00 177.00   0.50    8.44    --  107.74  37.00  60.00  144
 33  ω    111.00 148.00   0.50    8.44    --  107.74  77.00 -90.00   74
 34  ω    116.00 146.00   0.50    8.44    --  107.74  77.00-180.00   60
 35  ω    148.00 177.00   0.50    8.44    --  107.74  77.00-180.00   58
 36  ω    101.00 163.00   0.50    8.44    --  107.74 125.00-150.00  124
 37  ω     36.00  62.00   0.50    8.44    --  107.74 -57.00-150.00   52
 38  ω     35.00  60.00   0.50    8.44    --  107.74 -57.00-180.00   50
 39  ω     35.00  60.00   0.50    8.44    --  107.74 -99.00-180.00   50
 40  ω     95.00 177.00   0.50    8.44    --  107.74  44.00 133.36  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6035
_reflns_number_total             6994
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+1.9174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C00J C -0.18324(16) 0.52082(15) 0.25698(11) 0.0226(4) Uani 1 1 d . . . . .
H00J H -0.225807 0.569323 0.230451 0.027 Uiso 1 1 calc R U . . .
C1 C -0.09361(18) 0.72397(14) 0.46265(11) 0.0239(4) Uani 1 1 d . . . . .
H1A H -0.133838 0.772780 0.430934 0.029 Uiso 1 1 calc R U . . .
H1B H -0.024881 0.752539 0.491098 0.029 Uiso 1 1 calc R U . . .
C2 C -0.16628(17) 0.69136(14) 0.51044(10) 0.0231(4) Uani 1 1 d . . . . .
C3 C -0.23490(19) 0.75473(16) 0.53414(11) 0.0286(4) Uani 1 1 d . . . . .
H3 H -0.238531 0.818061 0.519089 0.034 Uiso 1 1 calc R U . . .
C4 C -0.2979(2) 0.72466(17) 0.57992(12) 0.0325(5) Uani 1 1 d . . . . .
H4 H -0.344623 0.767085 0.597147 0.039 Uiso 1 1 calc R U . . .
C5 C -0.2916(2) 0.63156(17) 0.60012(11) 0.0312(5) Uani 1 1 d . . . . .
H5 H -0.334783 0.608525 0.630802 0.037 Uiso 1 1 calc R U . . .
C6 C -0.22118(19) 0.57317(16) 0.57463(11) 0.0279(4) Uani 1 1 d . . . . .
H6 H -0.216966 0.509432 0.588739 0.033 Uiso 1 1 calc R U . . .
C7 C 0.03035(16) 0.67767(14) 0.39022(10) 0.0224(4) Uani 1 1 d . . . . .
H7A H 0.012378 0.739497 0.367748 0.027 Uiso 1 1 calc R U . . .
H7B H 0.039321 0.632565 0.353698 0.027 Uiso 1 1 calc R U . . .
C8 C 0.13845(17) 0.68457(14) 0.44440(10) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.21788(18) 0.75089(16) 0.43887(11) 0.0274(4) Uani 1 1 d . . . . .
H9 H 0.203152 0.795908 0.402386 0.033 Uiso 1 1 calc R U . . .
C10 C 0.31909(19) 0.75076(17) 0.48721(11) 0.0304(5) Uani 1 1 d . . . . .
H10 H 0.374854 0.795514 0.484231 0.036 Uiso 1 1 calc R U . . .
C11 C 0.33790(18) 0.68449(17) 0.53996(11) 0.0300(5) Uani 1 1 d . . . . .
H11 H 0.407113 0.682044 0.573281 0.036 Uiso 1 1 calc R U . . .
C12 C 0.25366(18) 0.62213(16) 0.54291(11) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.266127 0.577545 0.579701 0.034 Uiso 1 1 calc R U . . .
C13 C -0.15916(17) 0.62139(14) 0.36452(10) 0.0225(4) Uani 1 1 d . . . . .
H13A H -0.175682 0.673069 0.330190 0.027 Uiso 1 1 calc R U . . .
H13B H -0.225246 0.612474 0.384528 0.027 Uiso 1 1 calc R U . . .
C14 C -0.13814(16) 0.53302(15) 0.32786(10) 0.0216(4) Uani 1 1 d . . . . .
C15 C -0.16563(17) 0.43740(15) 0.22529(11) 0.0248(4) Uani 1 1 d . . . . .
H15 H -0.196008 0.427767 0.176900 0.030 Uiso 1 1 calc R U . . .
C16 C -0.10287(18) 0.36823(15) 0.26551(11) 0.0259(4) Uani 1 1 d . . . . .
H16 H -0.089717 0.310057 0.245423 0.031 Uiso 1 1 calc R U . . .
C17 C -0.05986(18) 0.38599(15) 0.33559(11) 0.0261(4) Uani 1 1 d . . . . .
H17 H -0.016096 0.338694 0.362840 0.031 Uiso 1 1 calc R U . . .
N1 N -0.06274(14) 0.64725(12) 0.42067(8) 0.0210(3) Uani 1 1 d . . . . .
N2 N -0.15770(15) 0.60135(13) 0.53069(9) 0.0245(4) Uani 1 1 d . . . . .
N3 N 0.15451(15) 0.62102(12) 0.49637(9) 0.0245(4) Uani 1 1 d . . . . .
N4 N -0.07640(15) 0.46641(13) 0.36747(9) 0.0242(3) Uani 1 1 d . . . . .
Yb1 Yb 0.000000 0.500000 0.500000 0.01937(6) Uani 1 2 d S . P . .
B1 B 0.56777(18) 0.49942(14) 0.78696(11) 0.0178(4) Uani 1 1 d . . . . .
C18 C 0.53506(16) 0.60724(13) 0.76018(9) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.42272(16) 0.63494(14) 0.74037(10) 0.0207(4) Uani 1 1 d . . . . .
H19 H 0.366851 0.591072 0.744923 0.025 Uiso 1 1 calc R U . . .
C20 C 0.38954(17) 0.72347(14) 0.71445(10) 0.0216(4) Uani 1 1 d . . . . .
H20 H 0.312534 0.738954 0.701941 0.026 Uiso 1 1 calc R U . . .
C21 C 0.46907(18) 0.78954(14) 0.70678(10) 0.0223(4) Uani 1 1 d . . . . .
H21 H 0.447033 0.849768 0.688206 0.027 Uiso 1 1 calc R U . . .
C22 C 0.58085(17) 0.76578(14) 0.72673(10) 0.0218(4) Uani 1 1 d . . . . .
H22 H 0.636245 0.810280 0.722531 0.026 Uiso 1 1 calc R U . . .
C23 C 0.61232(16) 0.67666(13) 0.75299(9) 0.0190(4) Uani 1 1 d . . . . .
H23 H 0.689553 0.662305 0.766625 0.023 Uiso 1 1 calc R U . . .
C24 C 0.70074(17) 0.49562(12) 0.82507(11) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.78106(18) 0.49754(13) 0.78466(11) 0.0231(4) Uani 1 1 d . . . . .
H25 H 0.756477 0.495793 0.735260 0.028 Uiso 1 1 calc R U . . .
C26 C 0.89505(18) 0.50187(14) 0.81374(13) 0.0285(5) Uani 1 1 d . . . . .
H26 H 0.946380 0.504369 0.784348 0.034 Uiso 1 1 calc R U . . .
C27 C 0.9335(2) 0.50255(16) 0.88545(15) 0.0370(6) Uani 1 1 d . . . . .
H27 H 1.011171 0.505211 0.905779 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8575(2) 0.49930(17) 0.92703(14) 0.0389(6) Uani 1 1 d . . . . .
H28 H 0.883213 0.499358 0.976376 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7429(2) 0.49593(15) 0.89757(12) 0.0290(5) Uani 1 1 d . . . . .
H29 H 0.692259 0.493795 0.927455 0.035 Uiso 1 1 calc R U . . .
C30 C 0.49004(16) 0.46877(14) 0.84184(10) 0.0201(4) Uani 1 1 d . . . . .
C31 C 0.46117(19) 0.53369(15) 0.88802(11) 0.0272(4) Uani 1 1 d . . . . .
H31 H 0.488667 0.595817 0.888060 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3942(2) 0.51158(15) 0.93382(13) 0.0321(5) Uani 1 1 d . . . . .
H32 H 0.377248 0.558098 0.964311 0.039 Uiso 1 1 calc R U . . .
C33 C 0.35218(19) 0.42188(16) 0.93508(11) 0.0285(5) Uani 1 1 d . . . . .
H33 H 0.304719 0.406776 0.965363 0.034 Uiso 1 1 calc R U . . .
C34 C 0.38029(18) 0.35475(15) 0.89165(10) 0.0259(4) Uani 1 1 d . . . . .
H34 H 0.353592 0.292510 0.892689 0.031 Uiso 1 1 calc R U . . .
C35 C 0.44834(17) 0.37848(14) 0.84595(10) 0.0221(4) Uani 1 1 d . . . . .
H35 H 0.466839 0.331181 0.816584 0.026 Uiso 1 1 calc R U . . .
C36 C 0.54358(16) 0.42701(14) 0.72013(10) 0.0197(4) Uani 1 1 d . . . . .
C37 C 0.58922(17) 0.33640(14) 0.72635(11) 0.0236(4) Uani 1 1 d . . . . .
H37 H 0.639404 0.319552 0.768828 0.028 Uiso 1 1 calc R U . . .
C38 C 0.56425(18) 0.27014(16) 0.67308(12) 0.0288(5) Uani 1 1 d . . . . .
H38 H 0.597041 0.209674 0.679668 0.035 Uiso 1 1 calc R U . . .
C39 C 0.49141(19) 0.29269(17) 0.61042(12) 0.0319(5) Uani 1 1 d . . . . .
H39 H 0.471617 0.247259 0.574463 0.038 Uiso 1 1 calc R U . . .
C40 C 0.44806(19) 0.38215(17) 0.60105(11) 0.0312(5) Uani 1 1 d . . . . .
H40 H 0.400441 0.399126 0.557679 0.037 Uiso 1 1 calc R U . . .
C41 C 0.47384(18) 0.44800(16) 0.65506(11) 0.0256(4) Uani 1 1 d . . . . .
H41 H 0.442963 0.509057 0.647320 0.031 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
C00J H00J 0.9500 . ?
C00J C14 1.389(3) . ?
C00J C15 1.385(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(3) . ?
C1 N1 1.474(3) . ?
C2 C3 1.390(3) . ?
C2 N2 1.343(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C6 N2 1.353(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(3) . ?
C7 N1 1.475(2) . ?
C8 C9 1.384(3) . ?
C8 N3 1.348(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9500 . ?
C12 N3 1.349(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.506(3) . ?
C13 N1 1.472(3) . ?
C14 N4 1.349(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 N4 1.347(3) . ?
N1 Yb1 2.6284(17) . ?
N2 Yb1 2.6020(17) . ?
N3 Yb1 2.5844(18) . ?
N4 Yb1 2.6065(17) . ?
B1 C18 1.648(3) . ?
B1 C24 1.639(3) . ?
B1 C30 1.657(3) . ?
B1 C36 1.646(3) . ?
C18 C19 1.406(3) . ?
C18 C23 1.404(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(3) . ?
C24 C29 1.402(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(3) . ?
C30 C35 1.398(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.404(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(3) . ?
C36 C41 1.402(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(3) . ?
C41 H41 0.9500 . ?

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
C14 C00J H00J 120.3 . . ?
C15 C00J H00J 120.3 . . ?
C15 C00J C14 119.48(19) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.61(17) . . ?
C3 C2 C1 119.98(19) . . ?
N2 C2 C1 117.49(18) . . ?
N2 C2 C3 122.47(19) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 118.1 . . ?
N2 C6 C5 123.8(2) . . ?
N2 C6 H6 118.1 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 C8 112.04(16) . . ?
C9 C8 C7 121.03(18) . . ?
N3 C8 C7 116.45(18) . . ?
N3 C8 C9 122.48(19) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.2 . . ?
N3 C12 C11 123.5(2) . . ?
N3 C12 H12 118.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N1 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
N1 C13 C14 111.86(16) . . ?
C00J C14 C13 120.87(18) . . ?
N4 C14 C00J 122.32(19) . . ?
N4 C14 C13 116.79(18) . . ?
C00J C15 H15 120.6 . . ?
C00J C15 C16 118.74(19) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.37(19) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 118.1 . . ?
N4 C17 C16 123.8(2) . . ?
N4 C17 H17 118.1 . . ?
C1 N1 C7 109.42(16) . . ?
C1 N1 Yb1 109.94(11) . . ?
C7 N1 Yb1 109.06(11) . . ?
C13 N1 C1 109.88(16) . . ?
C13 N1 C7 109.74(15) . . ?
C13 N1 Yb1 108.78(11) . . ?
C2 N2 C6 117.17(18) . . ?
C2 N2 Yb1 118.45(13) . . ?
C6 N2 Yb1 123.63(14) . . ?
C8 N3 C12 117.41(19) . . ?
C8 N3 Yb1 119.36(13) . . ?
C12 N3 Yb1 123.19(14) . . ?
C14 N4 Yb1 118.36(14) . . ?
C17 N4 C14 117.27(18) . . ?
C17 N4 Yb1 124.37(13) . . ?
N1 Yb1 N1 180.0 3_566 . ?
N2 Yb1 N1 63.80(5) . . ?
N2 Yb1 N1 63.80(5) 3_566 3_566 ?
N2 Yb1 N1 116.20(5) . 3_566 ?
N2 Yb1 N1 116.20(5) 3_566 . ?
N2 Yb1 N2 180.0 . 3_566 ?
N2 Yb1 N4 102.50(5) 3_566 3_566 ?
N2 Yb1 N4 77.50(5) . 3_566 ?
N2 Yb1 N4 102.50(5) . . ?
N2 Yb1 N4 77.50(5) 3_566 . ?
N3 Yb1 N1 64.31(5) 3_566 3_566 ?
N3 Yb1 N1 64.31(5) . . ?
N3 Yb1 N1 115.69(5) 3_566 . ?
N3 Yb1 N1 115.69(5) . 3_566 ?
N3 Yb1 N2 76.85(6) 3_566 . ?
N3 Yb1 N2 103.16(6) 3_566 3_566 ?
N3 Yb1 N2 76.85(6) . 3_566 ?
N3 Yb1 N2 103.15(6) . . ?
N3 Yb1 N3 180.0 3_566 . ?
N3 Yb1 N4 78.73(5) . 3_566 ?
N3 Yb1 N4 101.27(5) . . ?
N3 Yb1 N4 78.73(5) 3_566 . ?
N3 Yb1 N4 101.27(5) 3_566 3_566 ?
N4 Yb1 N1 64.11(5) . . ?
N4 Yb1 N1 64.11(5) 3_566 3_566 ?
N4 Yb1 N1 115.89(5) 3_566 . ?
N4 Yb1 N1 115.89(5) . 3_566 ?
N4 Yb1 N4 180.0 . 3_566 ?
C18 B1 C30 108.65(15) . . ?
C24 B1 C18 108.84(15) . . ?
C24 B1 C30 111.03(16) . . ?
C24 B1 C36 108.92(15) . . ?
C36 B1 C18 110.23(15) . . ?
C36 B1 C30 109.16(15) . . ?
C19 C18 B1 120.33(16) . . ?
C23 C18 B1 124.80(17) . . ?
C23 C18 C19 114.84(17) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 C18 123.10(18) . . ?
C20 C19 H19 118.4 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.08(19) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.78(18) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.18(18) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 118.5 . . ?
C22 C23 C18 123.00(18) . . ?
C22 C23 H23 118.5 . . ?
C25 C24 B1 120.01(18) . . ?
C29 C24 B1 124.34(19) . . ?
C29 C24 C25 115.5(2) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 C24 122.9(2) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 119.2 . . ?
C28 C29 C24 121.7(2) . . ?
C28 C29 H29 119.2 . . ?
C31 C30 B1 121.20(18) . . ?
C35 C30 B1 123.79(18) . . ?
C35 C30 C31 115.01(18) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 C30 123.1(2) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 122.75(19) . . ?
C30 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C37 C36 B1 120.90(17) . . ?
C41 C36 B1 123.82(18) . . ?
C41 C36 C37 115.22(18) . . ?
C36 C37 H37 118.5 . . ?
C38 C37 C36 123.0(2) . . ?
C38 C37 H37 118.5 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(2) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 118.8 . . ?
C40 C41 C36 122.3(2) . . ?
C40 C41 H41 118.8 . . ?

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
C00J C14 N4 C17 -0.3(3) . . . . ?
C00J C14 N4 Yb1 -179.30(14) . . . . ?
C00J C15 C16 C17 -0.5(3) . . . . ?
C1 C2 C3 C4 -177.6(2) . . . . ?
C1 C2 N2 C6 178.61(18) . . . . ?
C1 C2 N2 Yb1 8.2(2) . . . . ?
C2 C1 N1 C7 -164.96(16) . . . . ?
C2 C1 N1 C13 74.5(2) . . . . ?
C2 C1 N1 Yb1 -45.21(19) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C2 N2 C6 1.5(3) . . . . ?
C3 C2 N2 Yb1 -168.97(16) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C5 C6 N2 -0.2(3) . . . . ?
C5 C6 N2 C2 -1.1(3) . . . . ?
C5 C6 N2 Yb1 168.79(17) . . . . ?
C7 C8 C9 C10 -175.70(19) . . . . ?
C7 C8 N3 C12 175.85(18) . . . . ?
C7 C8 N3 Yb1 -1.8(2) . . . . ?
C8 C7 N1 C1 72.0(2) . . . . ?
C8 C7 N1 C13 -167.39(16) . . . . ?
C8 C7 N1 Yb1 -48.31(18) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C8 N3 C12 -1.8(3) . . . . ?
C9 C8 N3 Yb1 -179.46(15) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C10 C11 C12 N3 1.3(3) . . . . ?
C11 C12 N3 C8 0.2(3) . . . . ?
C11 C12 N3 Yb1 177.76(16) . . . . ?
C13 C14 N4 C17 178.09(18) . . . . ?
C13 C14 N4 Yb1 -1.0(2) . . . . ?
C14 C00J C15 C16 -0.2(3) . . . . ?
C14 C13 N1 C1 -170.29(16) . . . . ?
C14 C13 N1 C7 69.4(2) . . . . ?
C14 C13 N1 Yb1 -49.89(17) . . . . ?
C15 C00J C14 C13 -177.73(18) . . . . ?
C15 C00J C14 N4 0.6(3) . . . . ?
C15 C16 C17 N4 0.8(3) . . . . ?
C16 C17 N4 C14 -0.4(3) . . . . ?
C16 C17 N4 Yb1 178.55(16) . . . . ?
N1 C1 C2 C3 -156.81(19) . . . . ?
N1 C1 C2 N2 26.0(3) . . . . ?
N1 C7 C8 C9 -147.40(19) . . . . ?
N1 C7 C8 N3 34.9(2) . . . . ?
N1 C13 C14 C00J -146.28(18) . . . . ?
N1 C13 C14 N4 35.3(2) . . . . ?
N2 C2 C3 C4 -0.6(3) . . . . ?
N3 C8 C9 C10 1.9(3) . . . . ?
B1 C18 C19 C20 -177.07(17) . . . . ?
B1 C18 C23 C22 176.61(17) . . . . ?
B1 C24 C25 C26 174.84(18) . . . . ?
B1 C24 C29 C28 -175.4(2) . . . . ?
B1 C30 C31 C32 178.5(2) . . . . ?
B1 C30 C35 C34 -178.34(18) . . . . ?
B1 C36 C37 C38 174.85(19) . . . . ?
B1 C36 C41 C40 -174.82(19) . . . . ?
C18 B1 C24 C25 -75.3(2) . . . . ?
C18 B1 C24 C29 100.8(2) . . . . ?
C18 B1 C30 C31 -35.8(2) . . . . ?
C18 B1 C30 C35 144.02(18) . . . . ?
C18 B1 C36 C37 164.26(17) . . . . ?
C18 B1 C36 C41 -18.7(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C18 C23 C22 -1.4(3) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C23 C18 C19 C20 1.1(3) . . . . ?
C24 B1 C18 C19 -165.36(17) . . . . ?
C24 B1 C18 C23 16.7(2) . . . . ?
C24 B1 C30 C31 83.9(2) . . . . ?
C24 B1 C30 C35 -96.3(2) . . . . ?
C24 B1 C36 C37 44.9(2) . . . . ?
C24 B1 C36 C41 -138.03(19) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C25 C24 C29 C28 0.9(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C24 0.1(4) . . . . ?
C29 C24 C25 C26 -1.6(3) . . . . ?
C30 B1 C18 C19 -44.3(2) . . . . ?
C30 B1 C18 C23 137.72(18) . . . . ?
C30 B1 C24 C25 165.17(17) . . . . ?
C30 B1 C24 C29 -18.7(3) . . . . ?
C30 B1 C36 C37 -76.5(2) . . . . ?
C30 B1 C36 C41 100.6(2) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C31 C30 C35 C34 1.5(3) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C33 C34 C35 C30 -0.1(3) . . . . ?
C35 C30 C31 C32 -1.3(3) . . . . ?
C36 B1 C18 C19 75.2(2) . . . . ?
C36 B1 C18 C23 -102.7(2) . . . . ?
C36 B1 C24 C25 44.9(2) . . . . ?
C36 B1 C24 C29 -138.97(19) . . . . ?
C36 B1 C30 C31 -156.05(18) . . . . ?
C36 B1 C30 C35 23.8(2) . . . . ?
C36 C37 C38 C39 0.1(3) . . . . ?
C37 C36 C41 C40 2.4(3) . . . . ?
C37 C38 C39 C40 2.4(3) . . . . ?
C38 C39 C40 C41 -2.5(3) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?
C41 C36 C37 C38 -2.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2_eu
_database_code_depnum_ccdc_archive 'CCDC 2178625'
loop_
_audit_author_name
_audit_author_address
'Robert W Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1.799(C22.229 H23.34 Eu0.556 N4.446), 2(C24 H20 B)'
_chemical_formula_sum            'C88 H82 B2 Eu N8'
_chemical_formula_weight         1425.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0546(2)
_cell_length_b                   13.4390(2)
_cell_length_c                   14.6816(2)
_cell_angle_alpha                102.9670(10)
_cell_angle_beta                 111.4020(10)
_cell_angle_gamma                108.5710(10)
_cell_volume                     1775.86(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14053
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9190
_cell_measurement_theta_min      3.4620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.725
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             739
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 3 7 0.0522
-1 -8 3 0.0545
6 -4 -7 0.0469
1 8 -3 0.0742
-7 4 2 0.0551
1 -1 8 0.0040
0 0 -8 0.0235

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.132
_diffrn_reflns_theta_min         3.505
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  -7.00   0.50    0.42    --  -48.20  75.00 -38.00   92
  2  ω    -18.00  27.00   0.50    0.42    --  -48.20  19.00-120.00   90
  3  ω    -43.00 -14.00   0.50    1.67    --  -86.25  37.00-120.00   58
  4  ω    -44.00 -15.00   0.50    1.67    --  -86.25  37.00-180.00   58
  5  ω    -78.00 -14.00   0.50    0.42    --  -48.20 125.00 -60.00  128
  6  ω    -65.00 -16.00   0.50    1.67    --  -86.25  75.00 -38.00   98
  7  ω    -44.00 -13.00   0.50    1.67    --  -86.25  37.00 -30.00   62
  8  ω    -43.00 -14.00   0.50    1.67    --  -86.25  37.00  30.00   58
  9  ω    -44.00 -19.00   0.50    1.67    --  -86.25  37.00  60.00   50
 10  ω   -109.00 -74.00   0.50    1.67    --  -86.25 -55.00 -95.84   70
 11  ω   -119.00 -62.00   0.50    0.42    --  -48.20 -75.00-165.00  114
 12  ω   -128.00-102.00   0.50    1.67    --  -86.25 -75.00-165.00   52
 13  ω   -152.00-116.00   0.50    1.67    --  -86.25 -55.00 -95.84   72
 14  ω   -154.00-102.00   0.50    1.67    --  -86.25 -77.00 -60.00  104
 15  ω   -117.00 -87.00   0.50    0.42    --  -48.20-125.00   0.00   60
 16  ω    -19.00  70.00   0.50    0.42    --   48.20 -75.00-165.00  178
 17  ω     58.00  88.00   0.50    1.67    --  107.74 -75.00-165.00   60
 18  ω     51.00 104.00   0.50    1.67    --  107.74 -99.00-150.00  106
 19  ω     70.00 102.00   0.50    1.67    --  107.74 -99.00 -60.00   64
 20  ω     36.00  97.00   0.50    1.67    --  107.74 -99.00-180.00  122
 21  ω     38.00 105.00   0.50    1.67    --  107.74 -99.00 -90.00  134
 22  ω     37.00 104.00   0.50    1.67    --  107.74 -99.00 -30.00  134
 23  ω     58.00 106.00   0.50    1.67    --  107.74 -99.00  60.00   96
 24  ω     80.00 106.00   0.50    1.67    --  107.74 -99.00 120.00   52
 25  ω     37.00  66.00   0.50    1.67    --  107.74 -99.00 120.00   58
 26  ω     41.00 109.00   0.50    1.67    --  107.74-125.00  90.00  136
 27  ω     36.00  61.00   0.50    1.67    --  107.74 -57.00 -30.00   50
 28  ω     37.00  62.00   0.50    1.67    --  107.74 -57.00   0.00   50
 29  ω     36.00  61.00   0.50    1.67    --  107.74 -57.00  60.00   50
 30  ω     36.00  87.00   0.50    1.67    --  107.74-125.00  60.00  102
 31  ω     37.00  62.00   0.50    1.67    --  107.74 -57.00 150.00   50
 32  ω     99.00 149.00   0.50    1.67    --  107.74  37.00  90.00  100
 33  ω     91.00 172.00   0.50    1.67    --  107.74  75.00 -38.00  162
 34  ω    138.00 163.00   0.50    1.67    --  107.74  77.00 -90.00   50
 35  ω     95.00 177.00   0.50    1.67    --  107.74  37.00 -60.00  164
 36  ω     96.00 177.00   0.50    1.67    --  107.74  19.00-120.00  162
 37  ω     96.00 177.00   0.50    1.67    --  107.74 125.00-120.00  162
 38  ω     36.00  61.00   0.50    1.67    --  107.74 -57.00-150.00   50
 39  ω     26.00  91.00   0.50    0.42    --   48.20  75.00 -38.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7138
_reflns_number_total             7238
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+1.3223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Eu1, Eu1A}
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, N2
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, N2A
 with sigma of 0.1
 C8, C9, C10, C11, C12, C13, C14, N3
 with sigma of 0.1
 C8A, C9A, C10A, C11A, C12A, C13A, C14A, N3A
 with sigma of 0.1
 C15, C16, C17, C18, C19, C20, C21, N4
 with sigma of 0.1
 C15A, C16A, C17A, C18A, C19A, C20A, C21A, N4A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C8 \\sim C8A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C15 \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Eu1) = Uanis(Eu1A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(N2) = Uanis(N2A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(N3) = Uanis(N3A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(N4) = Uanis(N4A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
5. Same fragment restrains
{Eu1, N1, N2, N3, N4, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14, C15, C16, C17, C18, C19, C20, C21} sigma for 1-2: 0.015, 1-3: 0.03
as in
{Eu1A, N1A, N2A, N3A, N4A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A}
{C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
C37, C38, C39, C40, C41, C42, C43, C44, C45, B1} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A,
C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, B1A}
6. Others
 Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=0.66667*(1-FVAR(2))
 Sof(Eu1A)=0.5*(1-FVAR(2))
 Sof(Eu1)=0.5*FVAR(2)
 Sof(C21)=0.66666*FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=0.66667*FVAR(2)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(H19)=Sof(C20)=FVAR(1)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(B1A)=1-FVAR(2)
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(B1)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C1A(H1AA,H1AB), C8A(H8AA,H8AB),
 C15A(H15C,H15D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C3A(H3A), C4A(H4A), C5A(H5A), C10A(H10A), C11A(H11A), C12A(H12A),
 C17A(H17A), C18A(H18A), C19A(H19A), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C41A(H41A), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C7A(H7AA,H7AB,
 H7AC), C14A(H14D,H14E,H14F), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.500000 0.500000 0.500000 0.04402(9) Uani 0.556(3) 2 d DS . P A 1
N1 N 0.6363(8) 0.7271(6) 0.6185(6) 0.056(3) Uani 0.556(3) 1 d D U P A 1
N2 N 0.7822(6) 0.5840(5) 0.6586(4) 0.0508(16) Uani 0.556(3) 1 d D . P A 1
N3 N 0.5331(11) 0.6382(7) 0.3904(6) 0.067(2) Uani 0.556(3) 1 d D . P A 1
N4 N 0.3688(10) 0.5845(8) 0.6073(10) 0.070(3) Uani 0.556(3) 1 d D . P A 1
C1 C 0.7923(7) 0.7667(6) 0.6588(6) 0.0683(14) Uani 0.556(3) 1 d D . P A 1
H1A H 0.842857 0.846964 0.709153 0.082 Uiso 0.556(3) 1 calc R U P A 1
H1B H 0.814319 0.763839 0.598924 0.082 Uiso 0.556(3) 1 calc R U P A 1
C2 C 0.8499(6) 0.6971(5) 0.7138(5) 0.0551(13) Uani 0.556(3) 1 d D . P A 1
C3 C 0.9655(11) 0.7487(11) 0.8146(8) 0.071(3) Uani 0.556(3) 1 d D . P A 1
H3 H 1.008979 0.828879 0.851210 0.085 Uiso 0.556(3) 1 calc R U P A 1
C4 C 1.0173(18) 0.6833(14) 0.8614(14) 0.070(3) Uani 0.556(3) 1 d D . P A 1
H4 H 1.094882 0.717049 0.931721 0.083 Uiso 0.556(3) 1 calc R U P A 1
C5 C 0.9556(11) 0.5690(13) 0.8056(8) 0.059(2) Uani 0.556(3) 1 d D . P A 1
H5 H 0.998245 0.523917 0.832823 0.071 Uiso 0.556(3) 1 calc R U P A 1
C6 C 0.8308(15) 0.5187(10) 0.7093(11) 0.048(3) Uani 0.556(3) 1 d D . P A 1
C7 C 0.779(2) 0.4007(11) 0.6549(14) 0.054(4) Uani 0.370(2) 1 d D . P A 1
H7A H 0.674459 0.362224 0.630389 0.081 Uiso 0.370(2) 1 calc R U P A 1
H7B H 0.828755 0.370102 0.702740 0.081 Uiso 0.370(2) 1 calc R U P A 1
H7C H 0.796975 0.388102 0.593726 0.081 Uiso 0.370(2) 1 calc R U P A 1
C8 C 0.5858(8) 0.7849(6) 0.5473(7) 0.080(2) Uani 0.556(3) 1 d D U P A 1
H8A H 0.647536 0.867978 0.585418 0.096 Uiso 0.556(3) 1 calc R U P A 1
H8B H 0.485673 0.770893 0.532308 0.096 Uiso 0.556(3) 1 calc R U P A 1
C9 C 0.5878(7) 0.7483(7) 0.4442(7) 0.0736(17) Uani 0.556(3) 1 d D . P A 1
C10 C 0.651(2) 0.8291(12) 0.4092(13) 0.134(4) Uani 0.556(3) 1 d D . P A 1
H10 H 0.695221 0.908206 0.451039 0.160 Uiso 0.556(3) 1 calc R U P A 1
C11 C 0.6481(15) 0.7906(16) 0.3112(13) 0.100(4) Uani 0.556(3) 1 d D . P A 1
H11 H 0.698378 0.842711 0.288525 0.121 Uiso 0.556(3) 1 calc R U P A 1
C12 C 0.5738(19) 0.6799(17) 0.2501(12) 0.101(4) Uani 0.556(3) 1 d D . P A 1
H12 H 0.553293 0.654517 0.177959 0.121 Uiso 0.556(3) 1 calc R U P A 1
C13 C 0.527(4) 0.6024(12) 0.2915(10) 0.085(4) Uani 0.556(3) 1 d D . P A 1
C14 C 0.459(3) 0.4870(16) 0.2253(15) 0.082(5) Uani 0.370(2) 1 d D . P A 1
H14A H 0.531253 0.457468 0.236017 0.123 Uiso 0.370(2) 1 calc R U P A 1
H14B H 0.412144 0.478367 0.151119 0.123 Uiso 0.370(2) 1 calc R U P A 1
H14C H 0.385805 0.444399 0.242340 0.123 Uiso 0.370(2) 1 calc R U P A 1
C15 C 0.6040(8) 0.7501(7) 0.7054(6) 0.081(2) Uani 0.556(3) 1 d D U P A 1
H15A H 0.635815 0.833086 0.736722 0.097 Uiso 0.556(3) 1 calc R U P A 1
H15B H 0.662718 0.729720 0.760391 0.097 Uiso 0.556(3) 1 calc R U P A 1
C16 C 0.4497(8) 0.6906(7) 0.6800(5) 0.0704(19) Uani 0.556(3) 1 d D . P A 1
C17 C 0.391(2) 0.7494(14) 0.7289(15) 0.104(3) Uani 0.556(3) 1 d D . P A 1
H17 H 0.449339 0.826931 0.775987 0.125 Uiso 0.556(3) 1 calc R U P A 1
C18 C 0.252(2) 0.6962(18) 0.7095(18) 0.109(5) Uani 0.556(3) 1 d D . P A 1
H18 H 0.210991 0.736583 0.740214 0.131 Uiso 0.556(3) 1 calc R U P A 1
C19 C 0.1727(16) 0.5834(17) 0.6448(13) 0.098(4) Uani 0.556(3) 1 d D . P A 1
H19 H 0.080404 0.541710 0.638023 0.118 Uiso 0.556(3) 1 calc R U P A 1
C20 C 0.228(2) 0.5298(13) 0.589(2) 0.083(4) Uani 0.556(3) 1 d D . P A 1
C21 C 0.145(2) 0.4151(13) 0.527(2) 0.069(6) Uani 0.370(2) 1 d D . P A 1
H21A H 0.207142 0.376074 0.536255 0.104 Uiso 0.370(2) 1 calc R U P A 1
H21B H 0.097329 0.404446 0.451950 0.104 Uiso 0.370(2) 1 calc R U P A 1
H21C H 0.071310 0.383271 0.547672 0.104 Uiso 0.370(2) 1 calc R U P A 1
Eu1A Eu 0.500000 0.500000 0.500000 0.04402(9) Uani 0.444(3) 2 d DS . P A 2
N1A N 0.6333(10) 0.7277(7) 0.6254(7) 0.061(5) Uani 0.444(3) 1 d D U P A 2
N2A N 0.7579(8) 0.5791(7) 0.6838(6) 0.0508(16) Uani 0.444(3) 1 d D . P A 2
N3A N 0.5766(15) 0.6478(8) 0.4066(8) 0.067(2) Uani 0.444(3) 1 d D . P A 2
N4A N 0.3517(13) 0.5955(10) 0.5874(13) 0.070(3) Uani 0.444(3) 1 d D . P A 2
C1A C 0.7260(9) 0.7516(7) 0.7360(6) 0.0683(14) Uani 0.444(3) 1 d D . P A 2
H1AA H 0.664377 0.733059 0.770324 0.082 Uiso 0.444(3) 1 calc R U P A 2
H1AB H 0.791428 0.834156 0.772520 0.082 Uiso 0.444(3) 1 calc R U P A 2
C2A C 0.8168(8) 0.6872(6) 0.7516(5) 0.0551(13) Uani 0.444(3) 1 d D . P A 2
C3A C 0.9552(14) 0.7405(14) 0.8355(11) 0.071(3) Uani 0.444(3) 1 d D . P A 2
H3A H 0.994945 0.817839 0.880866 0.085 Uiso 0.444(3) 1 calc R U P A 2
C4A C 1.035(2) 0.6800(18) 0.8522(18) 0.070(3) Uani 0.444(3) 1 d D . P A 2
H4A H 1.130921 0.715371 0.908583 0.083 Uiso 0.444(3) 1 calc R U P A 2
C5A C 0.9738(15) 0.5687(17) 0.7871(11) 0.059(2) Uani 0.444(3) 1 d D . P A 2
H5A H 1.020903 0.522584 0.804887 0.071 Uiso 0.444(3) 1 calc R U P A 2
C6A C 0.8439(19) 0.5226(13) 0.6953(15) 0.048(3) Uani 0.444(3) 1 d D . P A 2
C7A C 0.788(3) 0.4059(14) 0.6335(18) 0.054(4) Uani 0.296(2) 1 d D . P A 2
H7AA H 0.867274 0.383261 0.650287 0.081 Uiso 0.296(2) 1 calc R U P A 2
H7AB H 0.743528 0.392941 0.558106 0.081 Uiso 0.296(2) 1 calc R U P A 2
H7AC H 0.715605 0.360522 0.649424 0.081 Uiso 0.296(2) 1 calc R U P A 2
C8A C 0.7298(9) 0.7889(7) 0.5869(7) 0.072(2) Uani 0.444(3) 1 d D U P A 2
H8AA H 0.816253 0.774243 0.609406 0.087 Uiso 0.444(3) 1 calc R U P A 2
H8AB H 0.763190 0.871673 0.621602 0.087 Uiso 0.444(3) 1 calc R U P A 2
C9A C 0.6612(9) 0.7562(9) 0.4689(8) 0.0736(17) Uani 0.444(3) 1 d D . P A 2
C10A C 0.682(3) 0.8409(15) 0.4274(17) 0.134(4) Uani 0.444(3) 1 d D . P A 2
H10A H 0.737655 0.919149 0.472901 0.160 Uiso 0.444(3) 1 calc R U P A 2
C11A C 0.618(2) 0.807(2) 0.3173(16) 0.100(4) Uani 0.444(3) 1 d D . P A 2
H11A H 0.623680 0.862663 0.286754 0.121 Uiso 0.444(3) 1 calc R U P A 2
C12A C 0.551(3) 0.697(2) 0.2552(15) 0.101(4) Uani 0.444(3) 1 d D . P A 2
H12A H 0.525982 0.673945 0.182269 0.121 Uiso 0.444(3) 1 calc R U P A 2
C13A C 0.516(5) 0.6170(16) 0.2974(12) 0.085(4) Uani 0.444(3) 1 d D . P A 2
C14A C 0.437(4) 0.5033(19) 0.2255(19) 0.082(5) Uani 0.296(2) 1 d D . P A 2
H14D H 0.476446 0.490326 0.176513 0.123 Uiso 0.296(2) 1 calc R U P A 2
H14E H 0.335245 0.486855 0.185420 0.123 Uiso 0.296(2) 1 calc R U P A 2
H14F H 0.443915 0.453122 0.264470 0.123 Uiso 0.296(2) 1 calc R U P A 2
C15A C 0.5322(9) 0.7776(7) 0.6205(7) 0.068(2) Uani 0.444(3) 1 d D U P A 2
H15C H 0.486431 0.778893 0.549188 0.082 Uiso 0.444(3) 1 calc R U P A 2
H15D H 0.585633 0.856962 0.673136 0.082 Uiso 0.444(3) 1 calc R U P A 2
C16A C 0.4173(10) 0.7100(9) 0.6429(7) 0.0704(19) Uani 0.444(3) 1 d D . P A 2
C17A C 0.384(2) 0.7624(18) 0.7169(18) 0.104(3) Uani 0.444(3) 1 d D . P A 2
H17A H 0.436247 0.842215 0.756279 0.125 Uiso 0.444(3) 1 calc R U P A 2
C18A C 0.275(3) 0.700(2) 0.733(2) 0.109(5) Uani 0.444(3) 1 d D . P A 2
H18A H 0.252756 0.734690 0.784402 0.131 Uiso 0.444(3) 1 calc R U P A 2
C19A C 0.201(2) 0.586(2) 0.6737(17) 0.098(4) Uani 0.444(3) 1 d D . P A 2
H19A H 0.117965 0.541671 0.677927 0.118 Uiso 0.444(3) 1 calc R U P A 2
C20A C 0.244(3) 0.5334(16) 0.607(3) 0.083(4) Uani 0.444(3) 1 d D . P A 2
C21A C 0.168(3) 0.4167(16) 0.554(3) 0.069(6) Uani 0.296(2) 1 d D . P A 2
H21D H 0.161265 0.394869 0.483452 0.104 Uiso 0.296(2) 1 calc R U P A 2
H21E H 0.069772 0.392246 0.546626 0.104 Uiso 0.296(2) 1 calc R U P A 2
H21F H 0.217193 0.380089 0.594344 0.104 Uiso 0.296(2) 1 calc R U P A 2
C22 C 0.0932(6) 0.3403(5) 0.8607(5) 0.0444(14) Uani 0.771(3) 1 d D . P B 1
C23 C 0.1878(6) 0.4053(6) 0.8311(5) 0.0542(16) Uani 0.771(3) 1 d D . P B 1
H23 H 0.189866 0.368628 0.768738 0.065 Uiso 0.771(3) 1 calc R U P B 1
C24 C 0.2790(7) 0.5212(5) 0.8890(4) 0.0568(14) Uani 0.771(3) 1 d D . P B 1
H24 H 0.340164 0.561446 0.864894 0.068 Uiso 0.771(3) 1 calc R U P B 1
C25 C 0.281(2) 0.5775(7) 0.9803(12) 0.0555(16) Uani 0.771(3) 1 d D . P B 1
H25 H 0.348333 0.654981 1.022872 0.067 Uiso 0.771(3) 1 calc R U P B 1
C26 C 0.1831(13) 0.5182(6) 1.0086(6) 0.0536(17) Uani 0.771(3) 1 d D . P B 1
H26 H 0.176313 0.557118 1.067826 0.064 Uiso 0.771(3) 1 calc R U P B 1
C27 C 0.0942(12) 0.4023(6) 0.9514(7) 0.0498(19) Uani 0.771(3) 1 d D . P B 1
H27 H 0.031222 0.363507 0.974964 0.060 Uiso 0.771(3) 1 calc R U P B 1
C28 C 0.1287(9) 0.1516(7) 0.8311(8) 0.0549(12) Uani 0.771(3) 1 d D . P B 1
C29 C 0.2624(9) 0.2102(8) 0.9220(9) 0.0635(19) Uani 0.771(3) 1 d D . P B 1
H29 H 0.286968 0.283418 0.968546 0.076 Uiso 0.771(3) 1 calc R U P B 1
C30 C 0.3624(12) 0.1643(8) 0.9472(9) 0.077(2) Uani 0.771(3) 1 d D . P B 1
H30 H 0.456232 0.208724 1.006395 0.093 Uiso 0.771(3) 1 calc R U P B 1
C31 C 0.3228(14) 0.0537(11) 0.8848(10) 0.079(2) Uani 0.771(3) 1 d D . P B 1
H31 H 0.388107 0.020857 0.902982 0.095 Uiso 0.771(3) 1 calc R U P B 1
C32 C 0.1905(11) -0.0078(8) 0.7977(8) 0.0744(19) Uani 0.771(3) 1 d D . P B 1
H32 H 0.160031 -0.085526 0.758127 0.089 Uiso 0.771(3) 1 calc R U P B 1
C33 C 0.0998(10) 0.0440(6) 0.7668(9) 0.065(2) Uani 0.771(3) 1 d D . P B 1
H33 H 0.015292 0.004708 0.699721 0.078 Uiso 0.771(3) 1 calc R U P B 1
C34 C -0.1079(6) 0.1475(5) 0.8455(4) 0.0450(12) Uani 0.771(3) 1 d D . P B 1
C35 C -0.1031(8) 0.0665(9) 0.8910(9) 0.0453(16) Uani 0.771(3) 1 d D . P B 1
H35 H -0.029419 0.042117 0.898414 0.054 Uiso 0.771(3) 1 calc R U P B 1
C36 C -0.2012(8) 0.0201(7) 0.9258(9) 0.0486(14) Uani 0.771(3) 1 d D . P B 1
H36 H -0.193351 -0.034334 0.956344 0.058 Uiso 0.771(3) 1 calc R U P B 1
C37 C -0.3096(6) 0.0533(5) 0.9157(4) 0.0515(12) Uani 0.771(3) 1 d D . P B 1
H37 H -0.375882 0.023255 0.940389 0.062 Uiso 0.771(3) 1 calc R U P B 1
C38 C -0.3206(5) 0.1321(4) 0.8687(4) 0.0541(10) Uani 0.771(3) 1 d D . P B 1
H38 H -0.397585 0.152946 0.858198 0.065 Uiso 0.771(3) 1 calc R U P B 1
C39 C -0.2191(5) 0.1798(4) 0.8372(4) 0.0502(9) Uani 0.771(3) 1 d D . P B 1
H39 H -0.225309 0.236212 0.809097 0.060 Uiso 0.771(3) 1 calc R U P B 1
C40 C -0.0837(6) 0.1629(4) 0.6718(4) 0.0616(14) Uani 0.771(3) 1 d D . P B 1
C41 C -0.2341(6) 0.1240(5) 0.6127(4) 0.0685(13) Uani 0.771(3) 1 d D . P B 1
H41 H -0.289885 0.113914 0.649037 0.082 Uiso 0.771(3) 1 calc R U P B 1
C42 C -0.3069(8) 0.0994(5) 0.5042(4) 0.0830(17) Uani 0.771(3) 1 d D . P B 1
H42 H -0.408479 0.075015 0.468949 0.100 Uiso 0.771(3) 1 calc R U P B 1
C43 C -0.2289(10) 0.1109(6) 0.4493(5) 0.094(2) Uani 0.771(3) 1 d D . P B 1
H43 H -0.274672 0.101811 0.377202 0.112 Uiso 0.771(3) 1 calc R U P B 1
C44 C -0.0876(9) 0.1352(7) 0.4981(5) 0.093(2) Uani 0.771(3) 1 d D . P B 1
H44 H -0.037838 0.131944 0.457535 0.112 Uiso 0.771(3) 1 calc R U P B 1
C45 C -0.0113(10) 0.1659(6) 0.6102(5) 0.0793(19) Uani 0.771(3) 1 d D . P B 1
H45 H 0.090080 0.188783 0.643576 0.095 Uiso 0.771(3) 1 calc R U P B 1
B1 B 0.0054(10) 0.2001(7) 0.8014(6) 0.050(2) Uani 0.771(3) 1 d D . P B 1
C22A C 0.120(3) 0.3365(16) 0.875(2) 0.0444(14) Uani 0.229(3) 1 d D . P B 2
C23A C 0.223(3) 0.409(2) 0.856(2) 0.0542(16) Uani 0.229(3) 1 d D . P B 2
H23A H 0.237508 0.378646 0.798383 0.065 Uiso 0.229(3) 1 calc R U P B 2
C24A C 0.305(3) 0.524(2) 0.9214(19) 0.0568(14) Uani 0.229(3) 1 d D . P B 2
H24A H 0.384587 0.568227 0.914719 0.068 Uiso 0.229(3) 1 calc R U P B 2
C25A C 0.271(7) 0.573(2) 0.995(4) 0.0555(16) Uani 0.229(3) 1 d D . P B 2
H25A H 0.306628 0.653650 1.024769 0.067 Uiso 0.229(3) 1 calc R U P B 2
C26A C 0.185(5) 0.503(2) 1.024(3) 0.0536(17) Uani 0.229(3) 1 d D . P B 2
H26A H 0.180070 0.533114 1.086743 0.064 Uiso 0.229(3) 1 calc R U P B 2
C27A C 0.104(5) 0.387(2) 0.961(3) 0.0498(19) Uani 0.229(3) 1 d D . P B 2
H27A H 0.035082 0.341740 0.976496 0.060 Uiso 0.229(3) 1 calc R U P B 2
C28A C 0.145(3) 0.143(2) 0.830(3) 0.0549(12) Uani 0.229(3) 1 d D . P B 2
C29A C 0.284(4) 0.199(3) 0.916(3) 0.0635(19) Uani 0.229(3) 1 d D . P B 2
H29A H 0.324129 0.277820 0.956239 0.076 Uiso 0.229(3) 1 calc R U P B 2
C30A C 0.366(4) 0.138(4) 0.946(4) 0.077(2) Uani 0.229(3) 1 d D . P B 2
H30A H 0.445238 0.168014 1.014573 0.093 Uiso 0.229(3) 1 calc R U P B 2
C31A C 0.327(5) 0.035(4) 0.871(4) 0.079(2) Uani 0.229(3) 1 d D . P B 2
H31A H 0.387520 -0.002504 0.884308 0.095 Uiso 0.229(3) 1 calc R U P B 2
C32A C 0.202(4) -0.012(3) 0.777(3) 0.0744(19) Uani 0.229(3) 1 d D . P B 2
H32A H 0.186916 -0.067192 0.714879 0.089 Uiso 0.229(3) 1 calc R U P B 2
C33A C 0.098(4) 0.026(2) 0.778(3) 0.065(2) Uani 0.229(3) 1 d D . P B 2
H33A H -0.001184 -0.025531 0.744979 0.078 Uiso 0.229(3) 1 calc R U P B 2
C34A C -0.1016(19) 0.139(2) 0.8219(19) 0.0450(12) Uani 0.229(3) 1 d D . P B 2
C35A C -0.085(3) 0.087(4) 0.896(3) 0.0453(16) Uani 0.229(3) 1 d D . P B 2
H35A H 0.002952 0.081396 0.927468 0.054 Uiso 0.229(3) 1 calc R U P B 2
C36A C -0.191(3) 0.044(3) 0.924(3) 0.0486(14) Uani 0.229(3) 1 d D . P B 2
H36A H -0.172552 0.010593 0.975292 0.058 Uiso 0.229(3) 1 calc R U P B 2
C37A C -0.323(2) 0.046(2) 0.8797(16) 0.0515(12) Uani 0.229(3) 1 d D . P B 2
H37A H -0.393430 0.019564 0.901741 0.062 Uiso 0.229(3) 1 calc R U P B 2
C38A C -0.3473(15) 0.0907(13) 0.8010(13) 0.0541(10) Uani 0.229(3) 1 d D . P B 2
H38A H -0.439194 0.088923 0.764172 0.065 Uiso 0.229(3) 1 calc R U P B 2
C39A C -0.2374(14) 0.1374(12) 0.7763(13) 0.0502(9) Uani 0.229(3) 1 d D . P B 2
H39A H -0.256444 0.170183 0.724759 0.060 Uiso 0.229(3) 1 calc R U P B 2
C40A C -0.029(2) 0.1907(16) 0.6744(13) 0.0616(14) Uani 0.229(3) 1 d D . P B 2
C41A C -0.108(2) 0.2467(16) 0.6310(11) 0.0685(13) Uani 0.229(3) 1 d D . P B 2
H41A H -0.123279 0.295840 0.678222 0.082 Uiso 0.229(3) 1 calc R U P B 2
C42A C -0.165(2) 0.2388(18) 0.5273(12) 0.0830(17) Uani 0.229(3) 1 d D . P B 2
H42A H -0.226592 0.273083 0.502927 0.100 Uiso 0.229(3) 1 calc R U P B 2
C43A C -0.129(3) 0.179(2) 0.4613(15) 0.094(2) Uani 0.229(3) 1 d D . P B 2
H43A H -0.172513 0.163789 0.387527 0.112 Uiso 0.229(3) 1 calc R U P B 2
C44A C -0.028(3) 0.143(3) 0.5046(19) 0.093(2) Uani 0.229(3) 1 d D . P B 2
H44A H 0.023916 0.128104 0.468636 0.112 Uiso 0.229(3) 1 calc R U P B 2
C45A C 0.003(3) 0.127(3) 0.6028(18) 0.0793(19) Uani 0.229(3) 1 d D . P B 2
H45A H 0.042186 0.076305 0.618856 0.095 Uiso 0.229(3) 1 calc R U P B 2
B1A B 0.031(2) 0.1993(16) 0.7980(13) 0.045(8) Uani 0.229(3) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N1 2.718(7) . ?
Eu1 N1 2.718(7) 2_666 ?
Eu1 N2 2.776(6) 2_666 ?
Eu1 N2 2.776(6) . ?
Eu1 N3 2.741(6) 2_666 ?
Eu1 N3 2.741(6) . ?
Eu1 N4 2.792(7) 2_666 ?
Eu1 N4 2.792(7) . ?
N1 C1 1.461(9) . ?
N1 C8 1.491(10) . ?
N1 C15 1.441(9) . ?
N2 C2 1.344(7) . ?
N2 C6 1.384(10) . ?
N3 C9 1.317(10) . ?
N3 C13 1.391(12) . ?
N4 C16 1.334(9) . ?
N4 C20 1.383(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.509(9) . ?
C2 C3 1.378(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 C7 1.414(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.493(11) . ?
C9 C10 1.401(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.333(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(11) . ?
C13 C14 1.401(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.490(10) . ?
C16 C17 1.402(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.358(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(11) . ?
C20 C21 1.381(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Eu1A N1A 2.747(8) 2_666 ?
Eu1A N1A 2.747(8) . ?
Eu1A N2A 2.776(7) . ?
Eu1A N2A 2.776(7) 2_666 ?
Eu1A N3A 2.747(8) . ?
Eu1A N3A 2.747(8) 2_666 ?
Eu1A N4A 2.849(8) 2_666 ?
Eu1A N4A 2.849(8) . ?
N1A C1A 1.460(10) . ?
N1A C8A 1.491(11) . ?
N1A C15A 1.463(11) . ?
N2A C2A 1.343(9) . ?
N2A C6A 1.381(11) . ?
N3A C9A 1.320(11) . ?
N3A C13A 1.390(13) . ?
N4A C16A 1.362(10) . ?
N4A C20A 1.382(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.511(10) . ?
C2A C3A 1.379(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.370(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.361(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.382(10) . ?
C6A C7A 1.415(11) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.503(11) . ?
C9A C10A 1.402(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.397(15) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.330(14) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.378(12) . ?
C13A C14A 1.402(13) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.500(11) . ?
C16A C17A 1.391(11) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.359(15) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.365(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.395(13) . ?
C20A C21A 1.381(12) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.401(6) . ?
C22 C27 1.397(6) . ?
C22 B1 1.654(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(7) . ?
C28 C33 1.399(7) . ?
C28 B1 1.652(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.359(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(7) . ?
C34 C39 1.403(6) . ?
C34 B1 1.650(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.408(8) . ?
C40 C45 1.409(9) . ?
C40 B1 1.653(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.347(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.432(9) . ?
C45 H45 0.9500 . ?
C22A C23A 1.398(16) . ?
C22A C27A 1.391(15) . ?
C22A B1A 1.656(14) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.391(16) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.366(18) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.377(17) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.390(16) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.396(16) . ?
C28A C33A 1.406(17) . ?
C28A B1A 1.645(16) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.412(18) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.382(18) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.368(18) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.408(17) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.405(16) . ?
C34A C39A 1.392(15) . ?
C34A B1A 1.637(16) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.384(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.379(17) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.394(16) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.393(15) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.398(16) . ?
C40A C45A 1.418(17) . ?
C40A B1A 1.651(15) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.382(16) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.371(18) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.35(2) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.439(17) . ?
C45A H45A 0.9500 . ?

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
N1 Eu1 N1 180.0 . 2_666 ?
N1 Eu1 N2 116.18(19) 2_666 . ?
N1 Eu1 N2 116.18(19) . 2_666 ?
N1 Eu1 N2 63.82(19) . . ?
N1 Eu1 N2 63.82(19) 2_666 2_666 ?
N1 Eu1 N3 115.5(2) 2_666 . ?
N1 Eu1 N3 115.5(2) . 2_666 ?
N1 Eu1 N3 64.5(2) 2_666 2_666 ?
N1 Eu1 N3 64.5(2) . . ?
N1 Eu1 N4 116.8(2) 2_666 . ?
N1 Eu1 N4 63.2(2) . . ?
N1 Eu1 N4 63.2(2) 2_666 2_666 ?
N1 Eu1 N4 116.8(2) . 2_666 ?
N2 Eu1 N2 180.0 2_666 . ?
N2 Eu1 N4 102.9(3) 2_666 2_666 ?
N2 Eu1 N4 77.1(3) 2_666 . ?
N2 Eu1 N4 102.9(3) . . ?
N2 Eu1 N4 77.1(3) . 2_666 ?
N3 Eu1 N2 101.6(2) 2_666 2_666 ?
N3 Eu1 N2 78.4(2) . 2_666 ?
N3 Eu1 N2 101.6(2) . . ?
N3 Eu1 N2 78.4(2) 2_666 . ?
N3 Eu1 N3 180.0(5) 2_666 . ?
N3 Eu1 N4 78.4(3) . 2_666 ?
N3 Eu1 N4 101.6(3) 2_666 2_666 ?
N3 Eu1 N4 101.6(3) . . ?
N3 Eu1 N4 78.4(3) 2_666 . ?
N4 Eu1 N4 180.0 2_666 . ?
C1 N1 Eu1 108.9(4) . . ?
C1 N1 C8 108.8(6) . . ?
C8 N1 Eu1 107.6(5) . . ?
C15 N1 Eu1 110.2(5) . . ?
C15 N1 C1 110.2(6) . . ?
C15 N1 C8 111.2(7) . . ?
C2 N2 Eu1 115.4(4) . . ?
C2 N2 C6 116.7(6) . . ?
C6 N2 Eu1 122.5(6) . . ?
C9 N3 Eu1 116.7(5) . . ?
C9 N3 C13 118.3(7) . . ?
C13 N3 Eu1 123.4(8) . . ?
C16 N4 Eu1 115.7(5) . . ?
C16 N4 C20 117.7(8) . . ?
C20 N4 Eu1 126.5(7) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.1(6) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 116.0(5) . . ?
N2 C2 C3 123.2(8) . . ?
C3 C2 C1 120.8(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(9) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(9) . . ?
C6 C5 H5 120.0 . . ?
N2 C6 C7 121.4(10) . . ?
C5 C6 N2 120.9(9) . . ?
C5 C6 C7 115.8(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 C9 115.0(6) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
N3 C9 C8 117.5(6) . . ?
N3 C9 C10 121.9(10) . . ?
C10 C9 C8 120.5(9) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(11) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(10) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(10) . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C14 121.9(11) . . ?
C12 C13 N3 120.8(10) . . ?
C12 C13 C14 116.9(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
N1 C15 C16 116.7(6) . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
N4 C16 C15 119.0(7) . . ?
N4 C16 C17 121.6(9) . . ?
C17 C16 C15 119.3(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(11) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(11) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(10) . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 121.1(10) . . ?
C21 C20 N4 120.8(12) . . ?
C21 C20 C19 117.4(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1A Eu1A N1A 180.0 2_666 . ?
N1A Eu1A N2A 117.2(2) 2_666 . ?
N1A Eu1A N2A 62.8(2) . . ?
N1A Eu1A N4A 119.6(3) . 2_666 ?
N1A Eu1A N4A 60.4(3) 2_666 2_666 ?
N1A Eu1A N4A 60.4(3) . . ?
N1A Eu1A N4A 119.6(3) 2_666 . ?
N2A Eu1A N2A 180.0 2_666 . ?
N2A Eu1A N4A 99.2(4) . . ?
N2A Eu1A N4A 80.8(4) 2_666 . ?
N2A Eu1A N4A 80.8(4) . 2_666 ?
N2A Eu1A N4A 99.2(4) 2_666 2_666 ?
N3A Eu1A N1A 116.2(3) 2_666 . ?
N3A Eu1A N1A 63.8(3) . . ?
N3A Eu1A N2A 78.3(3) 2_666 . ?
N3A Eu1A N2A 101.7(3) . . ?
N3A Eu1A N3A 180.0 2_666 . ?
N3A Eu1A N4A 80.4(4) . 2_666 ?
N3A Eu1A N4A 99.6(4) 2_666 2_666 ?
N3A Eu1A N4A 99.6(4) . . ?
N3A Eu1A N4A 80.4(4) 2_666 . ?
N4A Eu1A N4A 180.0(3) . 2_666 ?
C1A N1A Eu1A 112.3(5) . . ?
C1A N1A C8A 106.5(7) . . ?
C1A N1A C15A 109.2(7) . . ?
C8A N1A Eu1A 107.9(6) . . ?
C15A N1A Eu1A 113.6(5) . . ?
C15A N1A C8A 107.1(7) . . ?
C2A N2A Eu1A 118.1(5) . . ?
C2A N2A C6A 118.0(8) . . ?
C6A N2A Eu1A 122.1(7) . . ?
C9A N3A Eu1A 117.5(6) . . ?
C9A N3A C13A 118.7(9) . . ?
C13A N3A Eu1A 123.2(9) . . ?
C16A N4A Eu1A 117.8(6) . . ?
C16A N4A C20A 115.4(9) . . ?
C20A N4A Eu1A 123.6(10) . . ?
N1A C1A H1AA 108.6 . . ?
N1A C1A H1AB 108.6 . . ?
N1A C1A C2A 114.7(7) . . ?
H1AA C1A H1AB 107.6 . . ?
C2A C1A H1AA 108.6 . . ?
C2A C1A H1AB 108.6 . . ?
N2A C2A C1A 118.3(6) . . ?
N2A C2A C3A 122.5(9) . . ?
C3A C2A C1A 119.2(9) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A C2A 118.9(11) . . ?
C4A C3A H3A 120.5 . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A C3A 119.2(12) . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A H5A 119.9 . . ?
C4A C5A C6A 120.2(11) . . ?
C6A C5A H5A 119.9 . . ?
N2A C6A C5A 119.2(11) . . ?
N2A C6A C7A 122.0(13) . . ?
C5A C6A C7A 116.1(12) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A H8AA 108.6 . . ?
N1A C8A H8AB 108.6 . . ?
N1A C8A C9A 114.8(6) . . ?
H8AA C8A H8AB 107.5 . . ?
C9A C8A H8AA 108.6 . . ?
C9A C8A H8AB 108.6 . . ?
N3A C9A C8A 118.6(7) . . ?
N3A C9A C10A 121.5(11) . . ?
C10A C9A C8A 119.8(11) . . ?
C9A C10A H10A 120.9 . . ?
C11A C10A C9A 118.1(13) . . ?
C11A C10A H10A 120.9 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 119.9(12) . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.2 . . ?
C11A C12A C13A 119.6(12) . . ?
C13A C12A H12A 120.2 . . ?
N3A C13A C14A 122.7(14) . . ?
C12A C13A N3A 120.5(13) . . ?
C12A C13A C14A 116.1(13) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1A C15A H15C 109.5 . . ?
N1A C15A H15D 109.5 . . ?
N1A C15A C16A 110.6(7) . . ?
H15C C15A H15D 108.1 . . ?
C16A C15A H15C 109.5 . . ?
C16A C15A H15D 109.5 . . ?
N4A C16A C15A 115.3(8) . . ?
N4A C16A C17A 123.2(11) . . ?
C17A C16A C15A 121.4(11) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A C16A 120.4(13) . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A H18A 121.0 . . ?
C17A C18A C19A 118.1(13) . . ?
C19A C18A H18A 121.0 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.6(12) . . ?
C20A C19A H19A 119.7 . . ?
N4A C20A C19A 121.9(12) . . ?
C21A C20A N4A 121.0(14) . . ?
C21A C20A C19A 116.9(14) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 B1 121.8(5) . . ?
C27 C22 C23 114.3(5) . . ?
C27 C22 B1 123.5(5) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 C22 123.1(5) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(7) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 118.5 . . ?
C26 C27 C22 123.0(6) . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C33 115.7(5) . . ?
C29 C28 B1 123.5(5) . . ?
C33 C28 B1 120.7(6) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(6) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(7) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(7) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 118.8 . . ?
C32 C33 C28 122.4(7) . . ?
C32 C33 H33 118.8 . . ?
C35 C34 B1 123.2(5) . . ?
C39 C34 C35 115.5(5) . . ?
C39 C34 B1 121.3(5) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 123.1(6) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(4) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 118.9 . . ?
C38 C39 C34 122.3(4) . . ?
C38 C39 H39 118.9 . . ?
C41 C40 C45 114.0(5) . . ?
C41 C40 B1 125.0(6) . . ?
C45 C40 B1 121.0(6) . . ?
C40 C41 H41 117.8 . . ?
C42 C41 C40 124.4(6) . . ?
C42 C41 H41 117.8 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 118.9(6) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(7) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 121.2(7) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C28 B1 C22 106.7(6) . . ?
C28 B1 C40 110.5(6) . . ?
C34 B1 C22 111.1(6) . . ?
C34 B1 C28 108.8(5) . . ?
C34 B1 C40 110.0(6) . . ?
C40 B1 C22 109.7(5) . . ?
C23A C22A B1A 118.9(16) . . ?
C27A C22A C23A 115.9(16) . . ?
C27A C22A B1A 125.3(17) . . ?
C22A C23A H23A 119.4 . . ?
C24A C23A C22A 121.2(18) . . ?
C24A C23A H23A 119.4 . . ?
C23A C24A H24A 119.6 . . ?
C25A C24A C23A 121(2) . . ?
C25A C24A H24A 119.6 . . ?
C24A C25A H25A 121.2 . . ?
C24A C25A C26A 118(2) . . ?
C26A C25A H25A 121.2 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120(2) . . ?
C27A C26A H26A 120.0 . . ?
C22A C27A H27A 118.9 . . ?
C26A C27A C22A 122.1(19) . . ?
C26A C27A H27A 118.9 . . ?
C29A C28A C33A 114.0(18) . . ?
C29A C28A B1A 125.4(18) . . ?
C33A C28A B1A 119.9(18) . . ?
C28A C29A H29A 119.5 . . ?
C28A C29A C30A 121(2) . . ?
C30A C29A H29A 119.5 . . ?
C29A C30A H30A 121.0 . . ?
C31A C30A C29A 118(2) . . ?
C31A C30A H30A 121.0 . . ?
C30A C31A H31A 120.1 . . ?
C32A C31A C30A 120(2) . . ?
C32A C31A H31A 120.1 . . ?
C31A C32A H32A 122.4 . . ?
C31A C32A C33A 115(2) . . ?
C33A C32A H32A 122.4 . . ?
C28A C33A C32A 118(2) . . ?
C28A C33A H33A 120.8 . . ?
C32A C33A H33A 120.8 . . ?
C35A C34A B1A 121.6(15) . . ?
C39A C34A C35A 113.4(15) . . ?
C39A C34A B1A 125.0(14) . . ?
C34A C35A H35A 118.5 . . ?
C36A C35A C34A 123.0(19) . . ?
C36A C35A H35A 118.5 . . ?
C35A C36A H36A 119.0 . . ?
C37A C36A C35A 122.0(19) . . ?
C37A C36A H36A 119.0 . . ?
C36A C37A H37A 121.6 . . ?
C36A C37A C38A 116.8(16) . . ?
C38A C37A H37A 121.6 . . ?
C37A C38A H38A 119.9 . . ?
C39A C38A C37A 120.1(14) . . ?
C39A C38A H38A 119.9 . . ?
C34A C39A C38A 124.4(13) . . ?
C34A C39A H39A 117.8 . . ?
C38A C39A H39A 117.8 . . ?
C41A C40A C45A 113.6(14) . . ?
C41A C40A B1A 125.3(14) . . ?
C45A C40A B1A 121.0(14) . . ?
C40A C41A H41A 116.3 . . ?
C42A C41A C40A 127.4(14) . . ?
C42A C41A H41A 116.3 . . ?
C41A C42A H42A 121.5 . . ?
C43A C42A C41A 117.0(15) . . ?
C43A C42A H42A 121.5 . . ?
C42A C43A H43A 121.1 . . ?
C44A C43A C42A 117.8(17) . . ?
C44A C43A H43A 121.1 . . ?
C43A C44A H44A 118.6 . . ?
C43A C44A C45A 123(2) . . ?
C45A C44A H44A 118.6 . . ?
C40A C45A C44A 116.9(18) . . ?
C40A C45A H45A 121.6 . . ?
C44A C45A H45A 121.6 . . ?
C28A B1A C22A 107.4(14) . . ?
C28A B1A C40A 112.9(17) . . ?
C34A B1A C22A 108.8(14) . . ?
C34A B1A C28A 109.1(16) . . ?
C34A B1A C40A 111.6(14) . . ?
C40A B1A C22A 106.8(13) . . ?

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
Eu1 N1 C1 C2 -51.6(7) . . . . ?
Eu1 N1 C8 C9 -47.7(7) . . . . ?
Eu1 N1 C15 C16 -45.2(8) . . . . ?
Eu1 N2 C2 C1 -23.3(6) . . . . ?
Eu1 N2 C2 C3 157.0(7) . . . . ?
Eu1 N2 C6 C5 -161.8(10) . . . . ?
Eu1 N2 C6 C7 34(2) . . . . ?
Eu1 N3 C9 C8 -17.7(9) . . . . ?
Eu1 N3 C9 C10 159.8(10) . . . . ?
Eu1 N3 C13 C12 -166.1(19) . . . . ?
Eu1 N3 C13 C14 21(4) . . . . ?
Eu1 N4 C16 C15 -5.8(11) . . . . ?
Eu1 N4 C16 C17 170.7(11) . . . . ?
Eu1 N4 C20 C19 -177.0(17) . . . . ?
Eu1 N4 C20 C21 13(4) . . . . ?
N1 C1 C2 N2 52.7(7) . . . . ?
N1 C1 C2 C3 -127.6(9) . . . . ?
N1 C8 C9 N3 46.6(9) . . . . ?
N1 C8 C9 C10 -130.9(11) . . . . ?
N1 C15 C16 N4 35.9(11) . . . . ?
N1 C15 C16 C17 -140.7(12) . . . . ?
N2 C2 C3 C4 1.1(17) . . . . ?
N3 C9 C10 C11 4(2) . . . . ?
N4 C16 C17 C18 5(2) . . . . ?
C1 N1 C8 C9 70.0(8) . . . . ?
C1 N1 C15 C16 -165.4(6) . . . . ?
C1 C2 C3 C4 -178.5(13) . . . . ?
C2 N2 C6 C5 -9(2) . . . . ?
C2 N2 C6 C7 -172.8(14) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C3 C4 C5 C6 -9(3) . . . . ?
C4 C5 C6 N2 12(2) . . . . ?
C4 C5 C6 C7 177.1(18) . . . . ?
C6 N2 C2 C1 -178.0(10) . . . . ?
C6 N2 C2 C3 2.3(14) . . . . ?
C8 N1 C1 C2 -168.5(6) . . . . ?
C8 N1 C15 C16 74.0(8) . . . . ?
C8 C9 C10 C11 -178.9(12) . . . . ?
C9 N3 C13 C12 -1(4) . . . . ?
C9 N3 C13 C14 -174(2) . . . . ?
C9 C10 C11 C12 6(2) . . . . ?
C10 C11 C12 C13 -13(3) . . . . ?
C11 C12 C13 N3 11(4) . . . . ?
C11 C12 C13 C14 -175(2) . . . . ?
C13 N3 C9 C8 176.5(17) . . . . ?
C13 N3 C9 C10 -6(2) . . . . ?
C15 N1 C1 C2 69.4(8) . . . . ?
C15 N1 C8 C9 -168.5(6) . . . . ?
C15 C16 C17 C18 -178.2(14) . . . . ?
C16 N4 C20 C19 -1(4) . . . . ?
C16 N4 C20 C21 -170(2) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C17 C18 C19 C20 -9(3) . . . . ?
C18 C19 C20 N4 8(4) . . . . ?
C18 C19 C20 C21 178(2) . . . . ?
C20 N4 C16 C15 177.4(17) . . . . ?
C20 N4 C16 C17 -6(2) . . . . ?
Eu1A N1A C1A C2A 42.4(8) . . . . ?
Eu1A N1A C8A C9A 47.2(8) . . . . ?
Eu1A N1A C15A C16A 52.9(8) . . . . ?
Eu1A N2A C2A C1A 12.2(8) . . . . ?
Eu1A N2A C2A C3A -168.8(10) . . . . ?
Eu1A N2A C6A C5A 177.5(14) . . . . ?
Eu1A N2A C6A C7A -22(3) . . . . ?
Eu1A N3A C9A C8A 10.1(12) . . . . ?
Eu1A N3A C9A C10A -166.7(13) . . . . ?
Eu1A N3A C13A C12A 175(3) . . . . ?
Eu1A N3A C13A C14A -15(5) . . . . ?
Eu1A N4A C16A C15A 20.7(14) . . . . ?
Eu1A N4A C16A C17A -158.3(14) . . . . ?
Eu1A N4A C20A C19A 163(2) . . . . ?
Eu1A N4A C20A C21A -22(5) . . . . ?
N1A C1A C2A N2A -37.8(10) . . . . ?
N1A C1A C2A C3A 143.3(11) . . . . ?
N1A C8A C9A N3A -40.9(12) . . . . ?
N1A C8A C9A C10A 135.9(14) . . . . ?
N1A C15A C16A N4A -48.9(12) . . . . ?
N1A C15A C16A C17A 130.1(14) . . . . ?
N2A C2A C3A C4A -2(2) . . . . ?
N3A C9A C10A C11A -4(2) . . . . ?
N4A C16A C17A C18A -3(3) . . . . ?
C1A N1A C8A C9A 167.9(7) . . . . ?
C1A N1A C15A C16A -73.3(9) . . . . ?
C1A C2A C3A C4A 177.0(18) . . . . ?
C2A N2A C6A C5A 14(3) . . . . ?
C2A N2A C6A C7A 174.6(19) . . . . ?
C2A C3A C4A C5A -1(4) . . . . ?
C3A C4A C5A C6A 11(4) . . . . ?
C4A C5A C6A N2A -17(3) . . . . ?
C4A C5A C6A C7A -179(3) . . . . ?
C6A N2A C2A C1A 176.8(14) . . . . ?
C6A N2A C2A C3A -4.3(19) . . . . ?
C8A N1A C1A C2A -75.5(9) . . . . ?
C8A N1A C15A C16A 171.8(7) . . . . ?
C8A C9A C10A C11A 178.9(15) . . . . ?
C9A N3A C13A C12A 4(5) . . . . ?
C9A N3A C13A C14A 173(3) . . . . ?
C9A C10A C11A C12A -5(3) . . . . ?
C10A C11A C12A C13A 14(4) . . . . ?
C11A C12A C13A N3A -13(5) . . . . ?
C11A C12A C13A C14A 176(3) . . . . ?
C13A N3A C9A C8A -178(2) . . . . ?
C13A N3A C9A C10A 5(3) . . . . ?
C15A N1A C1A C2A 169.3(7) . . . . ?
C15A N1A C8A C9A -75.4(9) . . . . ?
C15A C16A C17A C18A 177.6(19) . . . . ?
C16A N4A C20A C19A 4(5) . . . . ?
C16A N4A C20A C21A 179(3) . . . . ?
C16A C17A C18A C19A -1(4) . . . . ?
C17A C18A C19A C20A 7(4) . . . . ?
C18A C19A C20A N4A -8(5) . . . . ?
C18A C19A C20A C21A 176(3) . . . . ?
C20A N4A C16A C15A -179(2) . . . . ?
C20A N4A C16A C17A 2(3) . . . . ?
C22 C23 C24 C25 0.8(13) . . . . ?
C23 C22 C27 C26 -1.1(12) . . . . ?
C23 C22 B1 C28 66.3(7) . . . . ?
C23 C22 B1 C34 -175.2(5) . . . . ?
C23 C22 B1 C40 -53.4(8) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
C24 C25 C26 C27 6(2) . . . . ?
C25 C26 C27 C22 -2.9(18) . . . . ?
C27 C22 C23 C24 2.1(9) . . . . ?
C27 C22 B1 C28 -105.5(9) . . . . ?
C27 C22 B1 C34 13.0(9) . . . . ?
C27 C22 B1 C40 134.8(8) . . . . ?
C28 C29 C30 C31 -6(2) . . . . ?
C29 C28 C33 C32 7.6(16) . . . . ?
C29 C28 B1 C22 25.8(13) . . . . ?
C29 C28 B1 C34 -94.1(12) . . . . ?
C29 C28 B1 C40 145.0(11) . . . . ?
C29 C30 C31 C32 3(2) . . . . ?
C30 C31 C32 C33 5(2) . . . . ?
C31 C32 C33 C28 -10.6(15) . . . . ?
C33 C28 C29 C30 0(2) . . . . ?
C33 C28 B1 C22 -157.6(9) . . . . ?
C33 C28 B1 C34 82.4(11) . . . . ?
C33 C28 B1 C40 -38.5(12) . . . . ?
C34 C35 C36 C37 0.2(17) . . . . ?
C35 C34 C39 C38 -2.0(9) . . . . ?
C35 C34 B1 C22 -122.7(8) . . . . ?
C35 C34 B1 C28 -5.5(10) . . . . ?
C35 C34 B1 C40 115.7(8) . . . . ?
C35 C36 C37 C38 1.2(13) . . . . ?
C36 C37 C38 C39 -3.0(9) . . . . ?
C37 C38 C39 C34 3.5(7) . . . . ?
C39 C34 C35 C36 0.2(14) . . . . ?
C39 C34 B1 C22 58.8(7) . . . . ?
C39 C34 B1 C28 176.0(5) . . . . ?
C39 C34 B1 C40 -62.8(7) . . . . ?
C40 C41 C42 C43 1.4(9) . . . . ?
C41 C40 C45 C44 2.0(9) . . . . ?
C41 C40 B1 C22 -104.2(7) . . . . ?
C41 C40 B1 C28 138.4(6) . . . . ?
C41 C40 B1 C34 18.3(8) . . . . ?
C41 C42 C43 C44 6.2(10) . . . . ?
C42 C43 C44 C45 -9.4(11) . . . . ?
C43 C44 C45 C40 5.2(11) . . . . ?
C45 C40 C41 C42 -5.3(8) . . . . ?
C45 C40 B1 C22 77.1(8) . . . . ?
C45 C40 B1 C28 -40.3(8) . . . . ?
C45 C40 B1 C34 -160.4(6) . . . . ?
B1 C22 C23 C24 -170.4(5) . . . . ?
B1 C22 C27 C26 171.3(8) . . . . ?
B1 C28 C29 C30 177.2(12) . . . . ?
B1 C28 C33 C32 -169.2(8) . . . . ?
B1 C34 C35 C36 -178.4(9) . . . . ?
B1 C34 C39 C38 176.5(5) . . . . ?
B1 C40 C41 C42 176.0(6) . . . . ?
B1 C40 C45 C44 -179.2(6) . . . . ?
C22A C23A C24A C25A -10(6) . . . . ?
C23A C22A C27A C26A 0(6) . . . . ?
C23A C22A B1A C28A 72(3) . . . . ?
C23A C22A B1A C34A -170(2) . . . . ?
C23A C22A B1A C40A -49(3) . . . . ?
C23A C24A C25A C26A 18(8) . . . . ?
C24A C25A C26A C27A -17(9) . . . . ?
C25A C26A C27A C22A 8(8) . . . . ?
C27A C22A C23A C24A 1(5) . . . . ?
C27A C22A B1A C28A -106(4) . . . . ?
C27A C22A B1A C34A 12(4) . . . . ?
C27A C22A B1A C40A 133(3) . . . . ?
C28A C29A C30A C31A 19(10) . . . . ?
C29A C28A C33A C32A -32(6) . . . . ?
C29A C28A B1A C22A 9(5) . . . . ?
C29A C28A B1A C34A -109(4) . . . . ?
C29A C28A B1A C40A 126(4) . . . . ?
C29A C30A C31A C32A -8(10) . . . . ?
C30A C31A C32A C33A -22(8) . . . . ?
C31A C32A C33A C28A 43(6) . . . . ?
C33A C28A C29A C30A 1(8) . . . . ?
C33A C28A B1A C22A 179(3) . . . . ?
C33A C28A B1A C34A 61(4) . . . . ?
C33A C28A B1A C40A -64(4) . . . . ?
C34A C35A C36A C37A 1(7) . . . . ?
C35A C34A C39A C38A 1(4) . . . . ?
C35A C34A B1A C22A -94(3) . . . . ?
C35A C34A B1A C28A 23(4) . . . . ?
C35A C34A B1A C40A 149(3) . . . . ?
C35A C36A C37A C38A 3(6) . . . . ?
C36A C37A C38A C39A -5(4) . . . . ?
C37A C38A C39A C34A 3(3) . . . . ?
C39A C34A C35A C36A -3(6) . . . . ?
C39A C34A B1A C22A 84(3) . . . . ?
C39A C34A B1A C28A -159(2) . . . . ?
C39A C34A B1A C40A -33(3) . . . . ?
C40A C41A C42A C43A -8(4) . . . . ?
C41A C40A C45A C44A 10(4) . . . . ?
C41A C40A B1A C22A -51(2) . . . . ?
C41A C40A B1A C28A -169(2) . . . . ?
C41A C40A B1A C34A 68(2) . . . . ?
C41A C42A C43A C44A -7(4) . . . . ?
C42A C43A C44A C45A 23(4) . . . . ?
C43A C44A C45A C40A -25(4) . . . . ?
C45A C40A C41A C42A 6(4) . . . . ?
C45A C40A B1A C22A 126(2) . . . . ?
C45A C40A B1A C28A 8(3) . . . . ?
C45A C40A B1A C34A -115(2) . . . . ?
B1A C22A C23A C24A -177(2) . . . . ?
B1A C22A C27A C26A 178(4) . . . . ?
B1A C28A C29A C30A 171(5) . . . . ?
B1A C28A C33A C32A 157(3) . . . . ?
B1A C34A C35A C36A 175(4) . . . . ?
B1A C34A C39A C38A -176.9(18) . . . . ?
B1A C40A C41A C42A -177(2) . . . . ?
B1A C40A C45A C44A -168(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_3-Eu
_database_code_depnum_ccdc_archive 'CCDC 2178628'
loop_
_audit_author_name
_audit_author_address
'Robert W Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1.56(C26.918 H30.763 Eu0.641 N5.127), 2(C24 H20 B)'
_chemical_formula_sum            'C90 H88 B2 Eu N8'
_chemical_formula_weight         1455.26
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.940(3)
_cell_length_b                   13.650(3)
_cell_length_c                   14.736(4)
_cell_angle_alpha                104.24(3)
_cell_angle_beta                 110.37(3)
_cell_angle_gamma                108.29(3)
_cell_volume                     1795.9(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    66025
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.261
_cell_measurement_theta_min      1.223
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.743
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32556
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.150
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9345
_reflns_number_total             9390
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+0.9474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          
;
E-statistics suggested a non-centrosymmetric space group, 
while the Cumulative Intensity Distribution suggested 
the space group was twinned acentric.  A satisfactory solution 
was obtained in the centrosymmetric space group P-1 (SHELXT). 
 The carbon atoms around the tertiary nitrogen atoms were disordered, 
giving rise to two different conformations of the ligand. Refinement 
was carried out with the molecule distributed over two different 
conformations such that the atoms of each pyridine group and the two 
attached carbon atoms were restrained to be coplanar, the geometry of 
the two components were restrained to be equal and the displacement 
parameters of the two components of each atom were constrained to be 
equal while the relative occupancies of the components were allowed to refine.  
The final refinement gave final occupancy factors of 0.641:0.359.  
No disorder was apparent for the BPh4- anion.
;
_olex2_refinement_description    
;
1. Shared sites
{Eu1A, Eu1}
2. Others
 Fixed Uiso: H1A(0.034) H1B(0.034) H3(0.035) H4(0.035) H5(0.035) H7A(0.06)
 H7B(0.06) H7C(0.06) H8A(0.034) H8B(0.034) H10(0.053) H11(0.039) H12(0.039)
 H14A(0.078) H14B(0.078) H14C(0.078) H15A(0.036) H15B(0.036) H17(0.057)
 H18(0.052) H19(0.047) H21A(0.07) H21B(0.07) H21C(0.07) H1AA(0.035) H1AB(0.035)
 H3A(0.035) H4A(0.035) H5A(0.035) H7AA(0.06) H7AB(0.06) H7AC(0.06) H8AA(0.036)
 H8AB(0.036) H10A(0.053) H11A(0.039) H12A(0.039) H14D(0.078) H14E(0.078)
 H14F(0.078) H15C(0.036) H15D(0.036) H17A(0.057) H18A(0.052) H19A(0.047)
 H21D(0.07) H21E(0.07) H21F(0.07) H23(0.041) H24(0.047) H25(0.047) H26(0.052)
 H27(0.046) H29(0.039) H30(0.045) H31(0.045) H32(0.043) H33(0.04) H35(0.034)
 H36(0.037) H37(0.037) H38(0.036) H39(0.033) H41(0.038) H42(0.044) H43(0.046)
 H44(0.046) H45(0.041)
 Fixed X: Eu1(0.5) H1A(0.854229) H1B(0.821282) H3(1.011093) H4(1.091275)
 H5(0.996925) H7A(0.738068) H7B(0.708544) H7C(0.860605) H8A(0.662855)
 H8B(0.498784) H10(0.722057) H11(0.687488) H12(0.553585) H14A(0.373312)
 H14B(0.372913) H14C(0.4996) H15A(0.654983) H15B(0.676465) H17(0.467858)
 H18(0.234344) H19(0.09657) H21A(0.116741) H21B(0.071358) H21C(0.21536)
 Eu1A(0.5) H1AA(0.667016) H1AB(0.794146) H3A(0.994977) H4A(1.133765)
 H5A(1.022274) H7AA(0.692902) H7AB(0.768831) H7AC(0.852853) H8AA(0.815553)
 H8AB(0.767417) H10A(0.716559) H11A(0.646417) H12A(0.520766) H14D(0.451967)
 H14E(0.322175) H14F(0.452535) H15C(0.484978) H15D(0.591317) H17A(0.451894)
 H18A(0.261613) H19A(0.117849) H21D(0.185508) H21E(0.05961) H21F(0.188019)
 H23(0.174816) H24(0.33152) H25(0.337569) H26(0.17949) H27(0.027699)
 H29(0.275577) H30(0.436368) H31(0.376313) H32(0.154677) H33(-0.00234) H35(-
 0.033622) H36(-0.1938) H37(-0.382049) H38(-0.404609) H39(-0.237513) H41(-
 0.303856) H42(-0.420623) H43(-0.288642) H44(-0.038986) H45(0.07705)
 Fixed Y: Eu1(0.5) H1A(0.839617) H1B(0.751146) H3(0.825962) H4(0.715366)
 H5(0.522892) H7A(0.379161) H7B(0.352019) H7C(0.370888) H8A(0.865096)
 H8B(0.772221) H10(0.9042) H11(0.847398) H12(0.655589) H14A(0.470528)
 H14B(0.444725) H14C(0.445256) H15A(0.840129) H15B(0.737735) H17(0.847582)
 H18(0.764827) H19(0.570645) H21A(0.407841) H21B(0.398383) H21C(0.388111)
 Eu1A(0.5) H1AA(0.739759) H1AB(0.837401) H3A(0.823581) H4A(0.724077)
 H5A(0.529494) H7AA(0.386437) H7AB(0.361337) H7AC(0.394733) H8AA(0.766759)
 H8AB(0.86629) H10A(0.909467) H11A(0.854552) H12A(0.664177) H14D(0.475168)
 H14E(0.464688) H14F(0.441862) H15C(0.776913) H15D(0.859569) H17A(0.861399)
 H18A(0.759836) H19A(0.570078) H21D(0.404648) H21E(0.405188) H21F(0.382882)
 H23(0.360423) H24(0.549831) H25(0.648703) H26(0.553689) H27(0.362493)
 H29(0.279579) H30(0.199755) H31(0.018027) H32(-0.08179) H33(0.000094)
 H35(0.048706) H36(-0.022004) H37(0.031337) H38(0.158261) H39(0.234896)
 H41(0.113195) H42(0.071972) H43(0.089285) H44(0.142138) H45(0.18477)
 Fixed Z: Eu1(0.5) H1A(0.703067) H1B(0.593456) H3(0.848098) H4(0.934013)
 H5(0.834902) H7A(0.565961) H7B(0.658061) H7C(0.658261) H8A(0.591119)
 H8B(0.538555) H10(0.461193) H11(0.28647) H12(0.175871) H14A(0.147384)
 H14B(0.247527) H14C(0.216693) H15A(0.738409) H15B(0.763857) H17(0.774434)
 H18(0.758304) H19(0.658894) H21A(0.470556) H21B(0.561363) H21C(0.567045)
 Eu1A(0.5) H1AA(0.76452) H1AB(0.764283) H3A(0.875323) H4A(0.912471)
 H5A(0.81067) H7AA(0.569128) H7AB(0.669323) H7AC(0.603689) H8AA(0.596778)
 H8AB(0.612774) H10A(0.463121) H11A(0.282094) H12A(0.173009) H14D(0.156921)
 H14E(0.186513) H14F(0.253829) H15C(0.543844) H15D(0.66528) H17A(0.759916)
 H18A(0.789481) H19A(0.684759) H21D(0.49693) H21E(0.528386) H21F(0.59929)
 H23(0.758603) H24(0.855184) H25(1.011986) H26(1.067971) H27(0.974137)
 H29(0.960002) H30(1.002272) H31(0.892041) H32(0.737955) H33(0.692951)
 H35(0.897773) H36(0.961544) H37(0.944495) H38(0.865368) H39(0.808884)
 H41(0.64776) H42(0.468496) H43(0.372368) H44(0.45929) H45(0.638092)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.500000 0.500000 0.500000 0.02570(5) Uani 0.641(2) 2 d DS . P A 1
N1 N 0.6447(7) 0.7241(5) 0.6171(4) 0.0260(15) Uani 0.641(2) 1 d D U P A 1
N2 N 0.7919(3) 0.5794(2) 0.6564(2) 0.0259(5) Uani 0.641(2) 1 d D . P A 1
N3 N 0.5376(10) 0.6364(5) 0.3879(5) 0.0342(15) Uani 0.641(2) 1 d D . P A 1
N4 N 0.3806(4) 0.5946(3) 0.6214(2) 0.0289(6) Uani 0.641(2) 1 d D . P A 1
C1 C 0.8007(3) 0.7591(3) 0.6545(2) 0.0281(6) Uani 0.641(2) 1 d D U P A 1
H1A H 0.854229 0.839617 0.703067 0.034 Uiso 0.641(2) 1 calc R U P A 1
H1B H 0.821282 0.751146 0.593456 0.034 Uiso 0.641(2) 1 calc R U P A 1
C2 C 0.8555(3) 0.6914(3) 0.7110(2) 0.0256(5) Uani 0.641(2) 1 d D . P A 1
C3 C 0.9685(6) 0.7464(6) 0.8129(4) 0.0292(9) Uani 0.641(2) 1 d D . P A 1
H3 H 1.011093 0.825962 0.848098 0.035 Uiso 0.641(2) 1 calc R U P A 1
C4 C 1.0182(7) 0.6816(7) 0.8626(6) 0.0293(11) Uani 0.641(2) 1 d D . P A 1
H4 H 1.091275 0.715366 0.934013 0.035 Uiso 0.641(2) 1 calc R U P A 1
C5 C 0.9584(6) 0.5674(6) 0.8052(5) 0.0293(10) Uani 0.641(2) 1 d D . P A 1
H5 H 0.996925 0.522892 0.834902 0.035 Uiso 0.641(2) 1 calc R U P A 1
C6 C 0.8424(12) 0.5169(7) 0.7047(8) 0.0257(14) Uani 0.641(2) 1 d D . P A 1
C7 C 0.7823(14) 0.3943(7) 0.6413(9) 0.0399(18) Uani 0.641(2) 1 d D . P A 1
H7A H 0.738068 0.379161 0.565961 0.060 Uiso 0.641(2) 1 calc R U P A 1
H7B H 0.708544 0.352019 0.658061 0.060 Uiso 0.641(2) 1 calc R U P A 1
H7C H 0.860605 0.370888 0.658261 0.060 Uiso 0.641(2) 1 calc R U P A 1
C8 C 0.5982(3) 0.7835(3) 0.5512(2) 0.0281(5) Uani 0.641(2) 1 d D U P A 1
H8A H 0.662855 0.865096 0.591119 0.034 Uiso 0.641(2) 1 calc R U P A 1
H8B H 0.498784 0.772221 0.538555 0.034 Uiso 0.641(2) 1 calc R U P A 1
C9 C 0.5983(3) 0.7474(3) 0.4460(3) 0.0275(6) Uani 0.641(2) 1 d D . P A 1
C10 C 0.6652(15) 0.8274(8) 0.4136(8) 0.0439(7) Uani 0.641(2) 1 d D . P A 1
H10 H 0.722057 0.904200 0.461193 0.053 Uiso 0.641(2) 1 calc R U P A 1
C11 C 0.6481(8) 0.7939(7) 0.3116(7) 0.0321(11) Uani 0.641(2) 1 d D . P A 1
H11 H 0.687488 0.847398 0.286470 0.039 Uiso 0.641(2) 1 calc R U P A 1
C12 C 0.5722(7) 0.6809(7) 0.2475(7) 0.0322(11) Uani 0.641(2) 1 d D . P A 1
H12 H 0.553585 0.655589 0.175871 0.039 Uiso 0.641(2) 1 calc R U P A 1
C13 C 0.5228(16) 0.6037(8) 0.2882(6) 0.0313(17) Uani 0.641(2) 1 d D . P A 1
C14 C 0.434(2) 0.4803(9) 0.2189(12) 0.0519(15) Uani 0.641(2) 1 d D . P A 1
H14A H 0.373312 0.470528 0.147384 0.078 Uiso 0.641(2) 1 calc R U P A 1
H14B H 0.372913 0.444725 0.247527 0.078 Uiso 0.641(2) 1 calc R U P A 1
H14C H 0.499600 0.445256 0.216693 0.078 Uiso 0.641(2) 1 calc R U P A 1
C15 C 0.6189(3) 0.7574(3) 0.7090(2) 0.0301(6) Uani 0.641(2) 1 d D U P A 1
H15A H 0.654983 0.840129 0.738409 0.036 Uiso 0.641(2) 1 calc R U P A 1
H15B H 0.676465 0.737735 0.763857 0.036 Uiso 0.641(2) 1 calc R U P A 1
C16 C 0.4620(3) 0.7034(3) 0.6857(2) 0.0292(5) Uani 0.641(2) 1 d D . P A 1
C17 C 0.4085(12) 0.7692(9) 0.7342(8) 0.0476(18) Uani 0.641(2) 1 d D . P A 1
H17 H 0.467858 0.847582 0.774434 0.057 Uiso 0.641(2) 1 calc R U P A 1
C18 C 0.2708(15) 0.7215(11) 0.7242(11) 0.0433(18) Uani 0.641(2) 1 d D . P A 1
H18 H 0.234344 0.764827 0.758304 0.052 Uiso 0.641(2) 1 calc R U P A 1
C19 C 0.1887(11) 0.6084(10) 0.6629(7) 0.0391(15) Uani 0.641(2) 1 d D . P A 1
H19 H 0.096570 0.570645 0.658894 0.047 Uiso 0.641(2) 1 calc R U P A 1
C20 C 0.2390(10) 0.5492(8) 0.6068(8) 0.0316(14) Uani 0.641(2) 1 d D . P A 1
C21 C 0.1533(18) 0.4253(9) 0.5463(15) 0.0469(16) Uani 0.641(2) 1 d D . P A 1
H21A H 0.116741 0.407841 0.470556 0.070 Uiso 0.641(2) 1 calc R U P A 1
H21B H 0.071358 0.398383 0.561363 0.070 Uiso 0.641(2) 1 calc R U P A 1
H21C H 0.215360 0.388111 0.567045 0.070 Uiso 0.641(2) 1 calc R U P A 1
Eu1A Eu 0.500000 0.500000 0.500000 0.02570(5) Uani 0.359(2) 2 d DS . P A 2
N1A N 0.6350(12) 0.7272(9) 0.6171(9) 0.026(3) Uani 0.359(2) 1 d D U P A 2
N2A N 0.7640(6) 0.5849(5) 0.6793(4) 0.0259(5) Uani 0.359(2) 1 d D . P A 2
N3A N 0.565(2) 0.6394(9) 0.3946(9) 0.0342(15) Uani 0.359(2) 1 d D . P A 2
N4A N 0.3512(7) 0.6079(6) 0.5963(5) 0.0289(6) Uani 0.359(2) 1 d D . P A 2
C1A C 0.7291(6) 0.7557(5) 0.7295(4) 0.0292(10) Uani 0.359(2) 1 d D U P A 2
H1AA H 0.667016 0.739759 0.764520 0.035 Uiso 0.359(2) 1 calc R U P A 2
H1AB H 0.794146 0.837401 0.764283 0.035 Uiso 0.359(2) 1 calc R U P A 2
C2A C 0.8206(5) 0.6926(4) 0.7464(4) 0.0256(5) Uani 0.359(2) 1 d D . P A 2
C3A C 0.9570(12) 0.7463(12) 0.8320(8) 0.0292(9) Uani 0.359(2) 1 d D . P A 2
H3A H 0.994977 0.823581 0.875323 0.035 Uiso 0.359(2) 1 calc R U P A 2
C4A C 1.0386(15) 0.6878(13) 0.8550(13) 0.0293(11) Uani 0.359(2) 1 d D . P A 2
H4A H 1.133765 0.724077 0.912471 0.035 Uiso 0.359(2) 1 calc R U P A 2
C5A C 0.9767(13) 0.5752(12) 0.7912(10) 0.0293(10) Uani 0.359(2) 1 d D . P A 2
H5A H 1.022274 0.529494 0.810670 0.035 Uiso 0.359(2) 1 calc R U P A 2
C6A C 0.848(2) 0.5287(14) 0.6991(16) 0.0257(14) Uani 0.359(2) 1 d D . P A 2
C7A C 0.785(3) 0.4074(14) 0.6293(18) 0.0399(18) Uani 0.359(2) 1 d D . P A 2
H7AA H 0.692902 0.386437 0.569128 0.060 Uiso 0.359(2) 1 calc R U P A 2
H7AB H 0.768831 0.361337 0.669323 0.060 Uiso 0.359(2) 1 calc R U P A 2
H7AC H 0.852853 0.394733 0.603689 0.060 Uiso 0.359(2) 1 calc R U P A 2
C8A C 0.7308(6) 0.7839(5) 0.5774(4) 0.0298(10) Uani 0.359(2) 1 d D U P A 2
H8AA H 0.815553 0.766759 0.596778 0.036 Uiso 0.359(2) 1 calc R U P A 2
H8AB H 0.767417 0.866290 0.612774 0.036 Uiso 0.359(2) 1 calc R U P A 2
C9A C 0.6564(6) 0.7492(5) 0.4585(5) 0.0275(6) Uani 0.359(2) 1 d D . P A 2
C10A C 0.673(3) 0.8322(15) 0.4177(15) 0.0439(7) Uani 0.359(2) 1 d D . P A 2
H10A H 0.716559 0.909467 0.463121 0.053 Uiso 0.359(2) 1 calc R U P A 2
C11A C 0.6255(18) 0.7998(15) 0.3107(14) 0.0321(11) Uani 0.359(2) 1 d D . P A 2
H11A H 0.646417 0.854552 0.282094 0.039 Uiso 0.359(2) 1 calc R U P A 2
C12A C 0.5480(17) 0.6883(15) 0.2463(13) 0.0322(11) Uani 0.359(2) 1 d D . P A 2
H12A H 0.520766 0.664177 0.173009 0.039 Uiso 0.359(2) 1 calc R U P A 2
C13A C 0.509(3) 0.6096(14) 0.2884(11) 0.0313(17) Uani 0.359(2) 1 d D . P A 2
C14A C 0.427(4) 0.4872(17) 0.215(2) 0.0519(15) Uani 0.359(2) 1 d D . P A 2
H14D H 0.451967 0.475168 0.156921 0.078 Uiso 0.359(2) 1 calc R U P A 2
H14E H 0.322175 0.464688 0.186513 0.078 Uiso 0.359(2) 1 calc R U P A 2
H14F H 0.452535 0.441862 0.253829 0.078 Uiso 0.359(2) 1 calc R U P A 2
C15A C 0.5346(6) 0.7795(5) 0.6155(4) 0.0301(10) Uani 0.359(2) 1 d D U P A 2
H15C H 0.484978 0.776913 0.543844 0.036 Uiso 0.359(2) 1 calc R U P A 2
H15D H 0.591317 0.859569 0.665280 0.036 Uiso 0.359(2) 1 calc R U P A 2
C16A C 0.4219(6) 0.7209(5) 0.6454(4) 0.0292(5) Uani 0.359(2) 1 d D . P A 2
C17A C 0.396(2) 0.7824(17) 0.7217(15) 0.0476(18) Uani 0.359(2) 1 d D . P A 2
H17A H 0.451894 0.861399 0.759916 0.057 Uiso 0.359(2) 1 calc R U P A 2
C18A C 0.284(3) 0.722(2) 0.739(2) 0.0433(18) Uani 0.359(2) 1 d D . P A 2
H18A H 0.261613 0.759836 0.789481 0.052 Uiso 0.359(2) 1 calc R U P A 2
C19A C 0.205(2) 0.608(2) 0.6822(16) 0.0391(15) Uani 0.359(2) 1 d D . P A 2
H19A H 0.117849 0.570078 0.684759 0.047 Uiso 0.359(2) 1 calc R U P A 2
C20A C 0.250(2) 0.5478(15) 0.6216(19) 0.0316(14) Uani 0.359(2) 1 d D . P A 2
C21A C 0.163(3) 0.4246(17) 0.556(3) 0.0469(16) Uani 0.359(2) 1 d D . P A 2
H21D H 0.185508 0.404648 0.496930 0.070 Uiso 0.359(2) 1 calc R U P A 2
H21E H 0.059610 0.405188 0.528386 0.070 Uiso 0.359(2) 1 calc R U P A 2
H21F H 0.188019 0.382882 0.599290 0.070 Uiso 0.359(2) 1 calc R U P A 2
C22 C 0.0832(2) 0.33638(17) 0.85549(16) 0.0283(4) Uani 1 1 d . . . . .
C23 C 0.1761(2) 0.3982(2) 0.82261(18) 0.0342(4) Uani 1 1 d . . . . .
H23 H 0.174816 0.360423 0.758603 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2695(2) 0.5121(2) 0.8799(2) 0.0390(5) Uani 1 1 d . . . . .
H24 H 0.331520 0.549831 0.855184 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2731(2) 0.5710(2) 0.9723(2) 0.0392(5) Uani 1 1 d . . . . .
H25 H 0.337569 0.648703 1.011986 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1807(2) 0.5143(2) 1.0057(2) 0.0436(6) Uani 1 1 d . . . . .
H26 H 0.179490 0.553689 1.067971 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0890(2) 0.3994(2) 0.94856(19) 0.0382(5) Uani 1 1 d . . . . .
H27 H 0.027699 0.362493 0.974137 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1157(2) 0.14854(17) 0.82233(17) 0.0282(4) Uani 1 1 d . . . . .
C29 C 0.2496(2) 0.2059(2) 0.91391(18) 0.0326(4) Uani 1 1 d . . . . .
H29 H 0.275577 0.279579 0.960002 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3463(2) 0.1582(2) 0.93968(19) 0.0371(5) Uani 1 1 d . . . . .
H30 H 0.436368 0.199755 1.002272 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3113(3) 0.0508(2) 0.8744(2) 0.0375(5) Uani 1 1 d . . . . .
H31 H 0.376313 0.018027 0.892041 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1804(3) -0.0078(2) 0.7832(2) 0.0362(4) Uani 1 1 d . . . . .
H32 H 0.154677 -0.081790 0.737955 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0857(2) 0.04111(19) 0.75716(19) 0.0330(4) Uani 1 1 d . . . . .
H33 H -0.002340 0.000094 0.692951 0.040 Uiso 1 1 calc R U . . .
C34 C -0.11656(19) 0.14879(16) 0.84386(15) 0.0263(3) Uani 1 1 d . . . . .
C35 C -0.1081(2) 0.07230(18) 0.89119(15) 0.0280(4) Uani 1 1 d . . . . .
H35 H -0.033622 0.048706 0.897773 0.034 Uiso 1 1 calc R U . . .
C36 C -0.2044(2) 0.02908(19) 0.92920(16) 0.0307(4) Uani 1 1 d . . . . .
H36 H -0.193800 -0.022004 0.961544 0.037 Uiso 1 1 calc R U . . .
C37 C -0.3155(2) 0.06099(19) 0.91958(16) 0.0309(4) Uani 1 1 d . . . . .
H37 H -0.382049 0.031337 0.944495 0.037 Uiso 1 1 calc R U . . .
C38 C -0.3283(2) 0.13664(18) 0.87317(16) 0.0297(4) Uani 1 1 d . . . . .
H38 H -0.404609 0.158261 0.865368 0.036 Uiso 1 1 calc R U . . .
C39 C -0.2291(2) 0.18102(18) 0.83794(15) 0.0278(3) Uani 1 1 d . . . . .
H39 H -0.237513 0.234896 0.808884 0.033 Uiso 1 1 calc R U . . .
C40 C -0.0974(2) 0.15850(17) 0.66713(16) 0.0279(3) Uani 1 1 d . . . . .
C41 C -0.2479(2) 0.12132(18) 0.61083(17) 0.0316(4) Uani 1 1 d . . . . .
H41 H -0.303856 0.113195 0.647760 0.038 Uiso 1 1 calc R U . . .
C42 C -0.3188(2) 0.0958(2) 0.50291(18) 0.0367(4) Uani 1 1 d . . . . .
H42 H -0.420623 0.071972 0.468496 0.044 Uiso 1 1 calc R U . . .
C43 C -0.2413(3) 0.1049(2) 0.44544(18) 0.0381(4) Uani 1 1 d . . . . .
H43 H -0.288642 0.089285 0.372368 0.046 Uiso 1 1 calc R U . . .
C44 C -0.0935(3) 0.1374(2) 0.49743(19) 0.0380(5) Uani 1 1 d . . . . .
H44 H -0.038986 0.142138 0.459290 0.046 Uiso 1 1 calc R U . . .
C45 C -0.0244(2) 0.16307(19) 0.60488(18) 0.0339(4) Uani 1 1 d . . . . .
H45 H 0.077050 0.184770 0.638092 0.041 Uiso 1 1 calc R U . . .
B1 B -0.0062(2) 0.19831(19) 0.79601(18) 0.0267(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N1 2.702(6) . ?
Eu1 N1 2.702(6) 2_666 ?
Eu1 N2 2.857(3) 2_666 ?
Eu1 N2 2.857(3) . ?
Eu1 N3 2.806(5) 2_666 ?
Eu1 N3 2.806(5) . ?
Eu1 N4 2.851(3) 2_666 ?
Eu1 N4 2.851(3) . ?
N1 C1 1.466(7) . ?
N1 C8 1.470(6) . ?
N1 C15 1.471(6) . ?
N2 C2 1.344(4) . ?
N2 C6 1.363(7) . ?
N3 C9 1.343(7) . ?
N3 C13 1.361(7) . ?
N4 C16 1.336(5) . ?
N4 C20 1.389(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.513(4) . ?
C2 C3 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C6 C7 1.490(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.507(4) . ?
C9 C10 1.399(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(7) . ?
C13 C14 1.502(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(4) . ?
C16 C17 1.402(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 C21 1.488(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Eu1A N1A 2.737(11) 2_666 ?
Eu1A N1A 2.737(11) . ?
Eu1A N2A 2.783(6) 2_666 ?
Eu1A N2A 2.783(6) . ?
Eu1A N3A 2.812(10) . ?
Eu1A N3A 2.812(10) 2_666 ?
Eu1A N4A 2.986(6) . ?
Eu1A N4A 2.986(6) 2_666 ?
N1A C1A 1.484(11) . ?
N1A C8A 1.477(11) . ?
N1A C15A 1.483(11) . ?
N2A C2A 1.344(7) . ?
N2A C6A 1.376(13) . ?
N3A C9A 1.358(11) . ?
N3A C13A 1.361(12) . ?
N4A C16A 1.347(9) . ?
N4A C20A 1.381(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.510(7) . ?
C2A C3A 1.379(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.378(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.381(12) . ?
C6A C7A 1.492(12) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.521(7) . ?
C9A C10A 1.400(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.377(13) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.362(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.395(12) . ?
C13A C14A 1.504(13) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.512(7) . ?
C16A C17A 1.400(12) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(14) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.368(13) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.386(12) . ?
C20A C21A 1.491(13) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.409(3) . ?
C22 C27 1.397(3) . ?
C22 B1 1.646(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(3) . ?
C28 C33 1.402(3) . ?
C28 B1 1.652(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(3) . ?
C34 C39 1.415(2) . ?
C34 B1 1.651(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(3) . ?
C40 C45 1.411(3) . ?
C40 B1 1.652(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9500 . ?

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
N1 Eu1 N1 180.0 . 2_666 ?
N1 Eu1 N2 115.80(15) . 2_666 ?
N1 Eu1 N2 64.20(15) . . ?
N1 Eu1 N2 115.80(15) 2_666 . ?
N1 Eu1 N2 64.20(15) 2_666 2_666 ?
N1 Eu1 N3 115.76(17) . 2_666 ?
N1 Eu1 N3 64.24(17) 2_666 2_666 ?
N1 Eu1 N3 64.24(17) . . ?
N1 Eu1 N3 115.76(17) 2_666 . ?
N1 Eu1 N4 116.91(16) 2_666 . ?
N1 Eu1 N4 116.91(16) . 2_666 ?
N1 Eu1 N4 63.09(16) . . ?
N1 Eu1 N4 63.09(16) 2_666 2_666 ?
N2 Eu1 N2 180.00(13) 2_666 . ?
N3 Eu1 N2 101.44(19) . . ?
N3 Eu1 N2 101.45(19) 2_666 2_666 ?
N3 Eu1 N2 78.56(19) 2_666 . ?
N3 Eu1 N2 78.55(19) . 2_666 ?
N3 Eu1 N3 180.0 2_666 . ?
N3 Eu1 N4 103.0(2) 2_666 2_666 ?
N3 Eu1 N4 103.0(2) . . ?
N3 Eu1 N4 77.0(2) 2_666 . ?
N3 Eu1 N4 77.0(2) . 2_666 ?
N4 Eu1 N2 101.69(9) 2_666 2_666 ?
N4 Eu1 N2 101.69(9) . . ?
N4 Eu1 N2 78.31(9) 2_666 . ?
N4 Eu1 N2 78.31(9) . 2_666 ?
N4 Eu1 N4 180.0 . 2_666 ?
C1 N1 Eu1 109.0(3) . . ?
C1 N1 C8 108.9(4) . . ?
C1 N1 C15 108.6(4) . . ?
C8 N1 Eu1 109.3(3) . . ?
C8 N1 C15 108.2(4) . . ?
C15 N1 Eu1 112.7(3) . . ?
C2 N2 Eu1 111.9(2) . . ?
C2 N2 C6 117.7(4) . . ?
C6 N2 Eu1 124.5(5) . . ?
C9 N3 Eu1 114.8(3) . . ?
C9 N3 C13 117.5(5) . . ?
C13 N3 Eu1 126.8(5) . . ?
C16 N4 Eu1 115.1(2) . . ?
C16 N4 C20 115.9(5) . . ?
C20 N4 Eu1 127.6(5) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.0(3) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 116.6(3) . . ?
N2 C2 C3 123.9(4) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(6) . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 121.2(6) . . ?
N2 C6 C7 118.0(7) . . ?
C5 C6 C7 120.4(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 C9 115.2(3) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
N3 C9 C8 117.4(4) . . ?
N3 C9 C10 122.0(6) . . ?
C10 C9 C8 120.5(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(7) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
N3 C13 C12 122.2(7) . . ?
N3 C13 C14 116.6(8) . . ?
C12 C13 C14 120.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
N1 C15 C16 114.6(3) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N4 C16 C15 118.8(3) . . ?
N4 C16 C17 122.7(6) . . ?
C17 C16 C15 118.5(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 121.5 . . ?
C19 C18 C17 116.9(9) . . ?
C19 C18 H18 121.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(8) . . ?
C20 C19 H19 119.8 . . ?
N4 C20 C21 116.2(8) . . ?
C19 C20 N4 122.5(7) . . ?
C19 C20 C21 119.8(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1A Eu1A N2A 117.1(3) 2_666 . ?
N1A Eu1A N2A 62.9(3) . . ?
N1A Eu1A N3A 63.4(3) . . ?
N1A Eu1A N3A 116.6(3) 2_666 . ?
N1A Eu1A N4A 60.3(3) . . ?
N1A Eu1A N4A 60.3(3) 2_666 2_666 ?
N1A Eu1A N4A 119.7(3) . 2_666 ?
N1A Eu1A N4A 119.7(3) 2_666 . ?
N2A Eu1A N2A 180.0 2_666 . ?
N2A Eu1A N3A 77.3(4) 2_666 . ?
N2A Eu1A N3A 102.7(4) . . ?
N2A Eu1A N4A 81.14(16) 2_666 . ?
N2A Eu1A N4A 98.86(16) 2_666 2_666 ?
N2A Eu1A N4A 81.15(16) . 2_666 ?
N2A Eu1A N4A 98.85(16) . . ?
N3A Eu1A N4A 98.5(4) . . ?
N3A Eu1A N4A 98.5(4) 2_666 2_666 ?
N3A Eu1A N4A 81.5(4) . 2_666 ?
N3A Eu1A N4A 81.5(4) 2_666 . ?
N4A Eu1A N4A 180.0 2_666 . ?
C1A N1A Eu1A 111.7(6) . . ?
C8A N1A Eu1A 109.5(6) . . ?
C8A N1A C1A 106.5(7) . . ?
C8A N1A C15A 107.6(8) . . ?
C15A N1A Eu1A 114.4(6) . . ?
C15A N1A C1A 106.8(7) . . ?
C2A N2A Eu1A 117.8(4) . . ?
C2A N2A C6A 117.1(8) . . ?
C6A N2A Eu1A 124.7(7) . . ?
C9A N3A Eu1A 114.9(6) . . ?
C9A N3A C13A 117.8(10) . . ?
C13A N3A Eu1A 127.1(9) . . ?
C16A N4A Eu1A 114.9(4) . . ?
C16A N4A C20A 120.2(9) . . ?
C20A N4A Eu1A 121.1(9) . . ?
N1A C1A H1AA 108.7 . . ?
N1A C1A H1AB 108.7 . . ?
N1A C1A C2A 114.4(6) . . ?
H1AA C1A H1AB 107.6 . . ?
C2A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
N2A C2A C1A 118.6(5) . . ?
N2A C2A C3A 122.6(8) . . ?
C3A C2A C1A 118.8(7) . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.2(12) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 121.3 . . ?
C5A C4A C3A 117.5(13) . . ?
C5A C4A H4A 121.3 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 119.9(12) . . ?
C6A C5A H5A 120.0 . . ?
N2A C6A C5A 121.5(12) . . ?
N2A C6A C7A 118.3(13) . . ?
C5A C6A C7A 119.2(13) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A H8AA 108.9 . . ?
N1A C8A H8AB 108.9 . . ?
N1A C8A C9A 113.5(6) . . ?
H8AA C8A H8AB 107.7 . . ?
C9A C8A H8AA 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
N3A C9A C8A 119.3(6) . . ?
N3A C9A C10A 121.1(10) . . ?
C10A C9A C8A 119.3(9) . . ?
C9A C10A H10A 120.6 . . ?
C11A C10A C9A 118.8(14) . . ?
C11A C10A H10A 120.6 . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A C10A 119.1(14) . . ?
C12A C11A H11A 120.4 . . ?
C11A C12A H12A 120.1 . . ?
C11A C12A C13A 119.7(13) . . ?
C13A C12A H12A 120.1 . . ?
N3A C13A C12A 121.3(13) . . ?
N3A C13A C14A 119.7(16) . . ?
C12A C13A C14A 117.9(15) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1A C15A H15C 109.2 . . ?
N1A C15A H15D 109.2 . . ?
N1A C15A C16A 112.2(6) . . ?
H15C C15A H15D 107.9 . . ?
C16A C15A H15C 109.2 . . ?
C16A C15A H15D 109.2 . . ?
N4A C16A C15A 116.6(5) . . ?
N4A C16A C17A 122.5(10) . . ?
C17A C16A C15A 120.9(10) . . ?
C16A C17A H17A 121.7 . . ?
C18A C17A C16A 116.6(15) . . ?
C18A C17A H17A 121.7 . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.3(16) . . ?
C19A C18A H18A 119.8 . . ?
C18A C19A H19A 119.4 . . ?
C18A C19A C20A 121.1(15) . . ?
C20A C19A H19A 119.4 . . ?
N4A C20A C19A 117.2(13) . . ?
N4A C20A C21A 117.4(16) . . ?
C19A C20A C21A 122.4(16) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 B1 121.09(18) . . ?
C27 C22 C23 114.7(2) . . ?
C27 C22 B1 123.70(19) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.8(2) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 118.5 . . ?
C26 C27 C22 122.9(2) . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C33 115.81(19) . . ?
C29 C28 B1 122.84(18) . . ?
C33 C28 B1 121.18(18) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.1(2) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 118.98(19) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 118.8 . . ?
C32 C33 C28 122.4(2) . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C39 115.31(17) . . ?
C35 C34 B1 123.56(16) . . ?
C39 C34 B1 121.13(18) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 122.96(18) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.25(18) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.12(18) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 118.8 . . ?
C38 C39 C34 122.46(19) . . ?
C38 C39 H39 118.8 . . ?
C41 C40 C45 114.54(19) . . ?
C41 C40 B1 124.94(17) . . ?
C45 C40 B1 120.50(17) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 C40 122.9(2) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.3(2) . . ?
C44 C43 H43 120.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 118.4 . . ?
C44 C45 C40 123.2(2) . . ?
C44 C45 H45 118.4 . . ?
C22 B1 C28 106.83(15) . . ?
C22 B1 C34 110.88(15) . . ?
C22 B1 C40 110.64(17) . . ?
C28 B1 C40 109.97(15) . . ?
C34 B1 C28 107.80(16) . . ?
C34 B1 C40 110.60(15) . . ?

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
Eu1 N1 C1 C2 -53.2(4) . . . . ?
Eu1 N1 C8 C9 -49.1(4) . . . . ?
Eu1 N1 C15 C16 -45.2(4) . . . . ?
Eu1 N2 C2 C1 -27.7(3) . . . . ?
Eu1 N2 C2 C3 154.0(3) . . . . ?
Eu1 N2 C6 C5 -152.7(8) . . . . ?
Eu1 N2 C6 C7 35.1(16) . . . . ?
Eu1 N3 C9 C8 -17.3(7) . . . . ?
Eu1 N3 C9 C10 159.9(7) . . . . ?
Eu1 N3 C13 C12 -166.5(8) . . . . ?
Eu1 N3 C13 C14 20.6(18) . . . . ?
Eu1 N4 C16 C15 -14.9(3) . . . . ?
Eu1 N4 C16 C17 166.4(5) . . . . ?
Eu1 N4 C20 C19 -172.2(6) . . . . ?
Eu1 N4 C20 C21 21.4(13) . . . . ?
N1 C1 C2 N2 57.5(4) . . . . ?
N1 C1 C2 C3 -124.1(4) . . . . ?
N1 C8 C9 N3 46.8(6) . . . . ?
N1 C8 C9 C10 -130.4(7) . . . . ?
N1 C15 C16 N4 41.3(5) . . . . ?
N1 C15 C16 C17 -140.0(6) . . . . ?
N2 C2 C3 C4 -0.9(6) . . . . ?
N3 C9 C10 C11 11.2(14) . . . . ?
N4 C16 C17 C18 5.3(12) . . . . ?
C1 N1 C8 C9 69.9(5) . . . . ?
C1 N1 C15 C16 -166.1(3) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
C2 N2 C6 C5 -2.0(16) . . . . ?
C2 N2 C6 C7 -174.3(9) . . . . ?
C2 C3 C4 C5 4.0(7) . . . . ?
C3 C4 C5 C6 -6.2(10) . . . . ?
C4 C5 C6 N2 5.3(17) . . . . ?
C4 C5 C6 C7 177.4(10) . . . . ?
C6 N2 C2 C1 178.1(8) . . . . ?
C6 N2 C2 C3 -0.1(9) . . . . ?
C8 N1 C1 C2 -172.3(3) . . . . ?
C8 N1 C15 C16 75.8(5) . . . . ?
C8 C9 C10 C11 -171.7(7) . . . . ?
C9 N3 C13 C12 2.1(18) . . . . ?
C9 N3 C13 C14 -170.9(12) . . . . ?
C9 C10 C11 C12 -3.9(13) . . . . ?
C10 C11 C12 C13 -3.7(13) . . . . ?
C11 C12 C13 N3 4.9(17) . . . . ?
C11 C12 C13 C14 177.5(12) . . . . ?
C13 N3 C9 C8 172.7(9) . . . . ?
C13 N3 C9 C10 -10.1(14) . . . . ?
C15 N1 C1 C2 70.0(5) . . . . ?
C15 N1 C8 C9 -172.2(3) . . . . ?
C15 C16 C17 C18 -173.4(9) . . . . ?
C16 N4 C20 C19 -6.4(12) . . . . ?
C16 N4 C20 C21 -172.7(10) . . . . ?
C16 C17 C18 C19 -1.7(16) . . . . ?
C17 C18 C19 C20 -5.6(18) . . . . ?
C18 C19 C20 N4 10.1(16) . . . . ?
C18 C19 C20 C21 176.0(13) . . . . ?
C20 N4 C16 C15 177.4(6) . . . . ?
C20 N4 C16 C17 -1.2(8) . . . . ?
Eu1A N1A C1A C2A 43.8(7) . . . . ?
Eu1A N1A C8A C9A 50.1(7) . . . . ?
Eu1A N1A C15A C16A 53.0(7) . . . . ?
Eu1A N2A C2A C1A 8.8(6) . . . . ?
Eu1A N2A C2A C3A -173.6(5) . . . . ?
Eu1A N2A C6A C5A -178.4(16) . . . . ?
Eu1A N2A C6A C7A -10(3) . . . . ?
Eu1A N3A C9A C8A 8.2(15) . . . . ?
Eu1A N3A C9A C10A -165.7(12) . . . . ?
Eu1A N3A C13A C12A 178.6(17) . . . . ?
Eu1A N3A C13A C14A -13(4) . . . . ?
Eu1A N4A C16A C15A 19.8(6) . . . . ?
Eu1A N4A C16A C17A -159.2(10) . . . . ?
Eu1A N4A C20A C19A 169.0(15) . . . . ?
Eu1A N4A C20A C21A -30(3) . . . . ?
N1A C1A C2A N2A -36.3(8) . . . . ?
N1A C1A C2A C3A 146.0(8) . . . . ?
N1A C8A C9A N3A -40.8(13) . . . . ?
N1A C8A C9A C10A 133.3(12) . . . . ?
N1A C15A C16A N4A -48.5(7) . . . . ?
N1A C15A C16A C17A 130.5(11) . . . . ?
N2A C2A C3A C4A -3.3(13) . . . . ?
N3A C9A C10A C11A -16(2) . . . . ?
N4A C16A C17A C18A -5(2) . . . . ?
C1A N1A C8A C9A 171.0(6) . . . . ?
C1A N1A C15A C16A -71.2(8) . . . . ?
C1A C2A C3A C4A 174.4(9) . . . . ?
C2A N2A C6A C5A 9(3) . . . . ?
C2A N2A C6A C7A 176.9(19) . . . . ?
C2A C3A C4A C5A -1.7(17) . . . . ?
C3A C4A C5A C6A 10(2) . . . . ?
C4A C5A C6A N2A -14(3) . . . . ?
C4A C5A C6A C7A 178(2) . . . . ?
C6A N2A C2A C1A -177.8(16) . . . . ?
C6A N2A C2A C3A -0.1(18) . . . . ?
C8A N1A C1A C2A -75.7(8) . . . . ?
C8A N1A C15A C16A 174.9(6) . . . . ?
C8A C9A C10A C11A 169.6(14) . . . . ?
C9A N3A C13A C12A 2(4) . . . . ?
C9A N3A C13A C14A 170(2) . . . . ?
C9A C10A C11A C12A 8(3) . . . . ?
C10A C11A C12A C13A 5(3) . . . . ?
C11A C12A C13A N3A -10(4) . . . . ?
C11A C12A C13A C14A -178(2) . . . . ?
C13A N3A C9A C8A -174.8(19) . . . . ?
C13A N3A C9A C10A 11(3) . . . . ?
C15A N1A C1A C2A 169.6(6) . . . . ?
C15A N1A C8A C9A -74.8(8) . . . . ?
C15A C16A C17A C18A 175.8(17) . . . . ?
C16A N4A C20A C19A 12(3) . . . . ?
C16A N4A C20A C21A 173(2) . . . . ?
C16A C17A C18A C19A 0(3) . . . . ?
C17A C18A C19A C20A 12(4) . . . . ?
C18A C19A C20A N4A -18(3) . . . . ?
C18A C19A C20A C21A -177(3) . . . . ?
C20A N4A C16A C15A 178.0(13) . . . . ?
C20A N4A C16A C17A -1.0(18) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
C23 C22 B1 C28 67.4(2) . . . . ?
C23 C22 B1 C34 -175.34(17) . . . . ?
C23 C22 B1 C40 -52.2(2) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C27 C22 C23 C24 2.0(3) . . . . ?
C27 C22 B1 C28 -104.0(2) . . . . ?
C27 C22 B1 C34 13.2(3) . . . . ?
C27 C22 B1 C40 136.4(2) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C28 C33 C32 2.2(3) . . . . ?
C29 C28 B1 C22 27.4(3) . . . . ?
C29 C28 B1 C34 -91.8(2) . . . . ?
C29 C28 B1 C40 147.52(19) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C28 -2.0(3) . . . . ?
C33 C28 C29 C30 -1.1(3) . . . . ?
C33 C28 B1 C22 -157.58(19) . . . . ?
C33 C28 B1 C34 83.2(2) . . . . ?
C33 C28 B1 C40 -37.5(3) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C34 C39 C38 -2.3(3) . . . . ?
C35 C34 B1 C22 -120.5(2) . . . . ?
C35 C34 B1 C28 -3.9(3) . . . . ?
C35 C34 B1 C40 116.4(2) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C37 C38 C39 C34 2.4(3) . . . . ?
C39 C34 C35 C36 0.7(3) . . . . ?
C39 C34 B1 C22 60.4(2) . . . . ?
C39 C34 B1 C28 176.99(17) . . . . ?
C39 C34 B1 C40 -62.8(2) . . . . ?
C40 C41 C42 C43 0.9(4) . . . . ?
C41 C40 C45 C44 2.4(3) . . . . ?
C41 C40 B1 C22 -103.7(2) . . . . ?
C41 C40 B1 C28 138.5(2) . . . . ?
C41 C40 B1 C34 19.6(3) . . . . ?
C41 C42 C43 C44 1.4(4) . . . . ?
C42 C43 C44 C45 -1.8(4) . . . . ?
C43 C44 C45 C40 -0.2(4) . . . . ?
C45 C40 C41 C42 -2.8(3) . . . . ?
C45 C40 B1 C22 74.5(2) . . . . ?
C45 C40 B1 C28 -43.3(3) . . . . ?
C45 C40 B1 C34 -162.22(18) . . . . ?
B1 C22 C23 C24 -170.2(2) . . . . ?
B1 C22 C27 C26 171.0(2) . . . . ?
B1 C28 C29 C30 174.21(19) . . . . ?
B1 C28 C33 C32 -173.17(19) . . . . ?
B1 C34 C35 C36 -178.49(18) . . . . ?
B1 C34 C39 C38 176.93(18) . . . . ?
B1 C40 C41 C42 175.5(2) . . . . ?
B1 C40 C45 C44 -175.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_3-Eu                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: Data was collected at the Australian Synchrotron MX2 beamline. Data
          could only be collected in a single rotation with one orientation of
          the crystal. Therefore there is a missing cusp of data.
;
####################################################################### 
# 
# 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_2_yb
_database_code_depnum_ccdc_archive 'CCDC 2178626'
loop_
_audit_author_name
_audit_author_address
'Robert W Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1.755(C22.794 H23.934 N4.559 Yb0.57), 2(C24 H20 B)'
_chemical_formula_sum            'C88 H82 B2 N8 Yb'
_chemical_formula_weight         1446.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.04793(17)
_cell_length_b                   13.51325(19)
_cell_length_c                   14.7018(2)
_cell_angle_alpha                103.4083(14)
_cell_angle_beta                 111.5188(13)
_cell_angle_gamma                109.1372(13)
_cell_volume                     1767.44(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11857
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.7590
_cell_measurement_theta_min      3.5490
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             746
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -5 -5 0.0162
3 -6 8 0.0412
-3 5 5 0.0011
6 5 -3 0.0454
-1 -7 -5 0.0223
-7 7 -9 0.0531

_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.686
_diffrn_reflns_theta_min         3.527
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -33.00   0.50    7.00    --  -47.45  89.00 -52.00   74
  2  ω    -27.00  12.00   0.50    7.00    --  -47.45  89.00 -52.00   78
  3  ω    -14.00  60.00   0.50    7.00    --   47.45 -89.00-168.00  148
  4  ω    -78.00 -53.00   0.50   20.00    --  -86.25  89.00 -52.00   50
  5  ω   -155.00-118.00   0.50   20.00    --  -86.25 -89.00-168.00   74
  6  ω     60.00  86.00   0.50   20.00    --  107.75 -89.00-168.00   52
  7  ω    -42.00  -6.00   0.50    7.00    --  -47.45  38.00  30.00   72
  8  ω   -109.00 -82.00   0.50    7.00    --  -47.45-125.00-180.00   54
  9  ω    -29.00  19.00   0.50    7.00    --  -47.45  19.00-120.00   96
 10  ω   -117.00 -79.00   0.50    7.00    --  -47.45-125.00 -30.00   76
 11  ω    -59.00 -20.00   0.50    7.00    --  -47.45  57.00  90.00   78
 12  ω      1.00  26.00   0.50    7.00    --  -47.45  38.00  30.00   50
 13  ω    -12.00  24.00   0.50    7.00    --  -47.45  57.00  90.00   72
 14  ω    -27.00  29.00   0.50    7.00    --   47.45 -19.00-120.00  112
 15  ω    -47.00 -22.00   0.50   20.00    --  -86.25  45.00 -30.00   50
 16  ω    -50.00 -20.00   0.50   20.00    --  -86.25  45.00-120.00   60
 17  ω    -37.00 -11.00   0.50   20.00    --  -86.25  30.00 150.00   52
 18  ω    -37.00 -12.00   0.50   20.00    --  -86.25  30.00 120.00   50
 19  ω    -50.00 -15.00   0.50   20.00    --  -86.25  45.00  30.00   70
 20  ω    -37.00 -12.00   0.50   20.00    --  -86.25  30.00  60.00   50
 21  ω    -68.00 -42.00   0.50   20.00    --  -86.25  61.00  30.00   52
 22  ω     36.00 107.00   0.50   20.00    --  107.75-104.00-130.05  142
 23  ω     37.00 156.00   0.50   20.00    --  107.75   0.00 -60.00  238
 24  ω     50.00  77.00   0.50   20.00    --  107.75 -77.00 -90.00   54
 25  ω     81.00 106.00   0.50   20.00    --  107.75 -94.00   0.00   50
 26  ω     36.00  85.00   0.50   20.00    --  107.75 -94.00 150.00   98
 27  ω     35.00  71.00   0.50   20.00    --  107.75 -61.00 -30.00   72
 28  ω     35.00  67.00   0.50   20.00    --  107.75 -94.00   0.00   64
 29  ω     85.00 177.00   0.50   20.00    --  107.75  77.00 -60.00  184
 30  ω     45.00  96.00   0.50   20.00    --  107.75   0.00 120.00  102
 31  ω     99.00 178.00   0.50   20.00    --  107.75   0.00 120.00  158
 32  ω     38.00  77.00   0.50   20.00    --  107.75 -77.00-120.00   78
 33  ω     39.00  70.00   0.50   20.00    --  107.75 -61.00  30.00   62
 34  ω     77.00 103.00   0.50   20.00    --  107.75 -94.00 -30.00   52
 35  ω     68.00 100.00   0.50   20.00    --  107.75 -77.00 120.00   64
 36  ω     77.00 105.00   0.50   20.00    --  107.75 -95.00  41.63   56
 37  ω     89.00 125.00   0.50   20.00    --  107.75-143.00   9.08   72
 38  ω     55.00  85.00   0.50   20.00    --  107.75-143.00   9.08   60
 39  ω     39.00 105.00   0.50   20.00    --  107.75 -94.00  90.00  132
 40  ω     80.00 107.00   0.50   20.00    --  107.75-102.00 128.25   54
 41  ω     42.00  76.00   0.50   20.00    --  107.75-102.00 128.25   68
 42  ω     44.00  69.00   0.50   20.00    --  107.75 -61.00-120.00   50
 43  ω     35.00 104.00   0.50   20.00    --  107.75 -94.00-120.00  138
 44  ω     36.00  66.00   0.50   20.00    --  107.75 -95.00  41.63   60
 45  ω    104.00 166.00   0.50   20.00    --  107.75  89.00 -52.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6367
_reflns_number_total             7230
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+2.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Yb1, Yb1A}
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, N2
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, N2A
 with sigma of 0.1
 C8, C9, C10, C11, C12, C13, C14, N3
 with sigma of 0.1
 C8A, C9A, C10A, C11A, C12A, C13A, C14A, N3A
 with sigma of 0.1
 C15, C16, C17, C18, C19, C20, C21, N4
 with sigma of 0.1
 C15A, C16A, C17A, C18A, C19A, C20A, C21A, N4A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1 \\sim C1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C8 \\sim C8A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C15 \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N4 \\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C5A) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.015 and sigma for
terminal atoms of 0.03
Uanis(Yb1) = Uanis(Yb1A)
Uanis(N1) = Uanis(N1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(N2) = Uanis(N2A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(N3) = Uanis(N3A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
5. Same fragment restrains
{Yb1, N1, N2, N3, N4, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14, C15, C16, C17, C18, C19, C20, C21} sigma for 1-2: 0.012, 1-3: 0.024
as in
{Yb1A, N1A, N2A, N3A, N4A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A}
{C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
C37, C38, C39, C40, C41, C42, C43, C44, C45, B1} sigma for 1-2: 0.012, 1-3:
0.024
as in
{C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A,
C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, B1A}
6. Others
 Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=0.66667*(1-FVAR(2))
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=0.66666*(1-FVAR(2))
 Sof(Yb1A)=0.5*(1-FVAR(2))
 Sof(Yb1)=0.5*FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=0.66666*FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 0.66667*FVAR(2)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(H19)=Sof(C20)=FVAR(1)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(B1A)=1-FVAR(2)
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(B1)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C1A(H1AA,H1AB), C8A(H8AA,H8AB),
 C15A(H15C,H15D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C3A(H3A), C4A(H4A), C5A(H5A), C10A(H10A), C11A(H11A), C12A(H12A),
 C17A(H17A), C18A(H18A), C19A(H19A), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C41A(H41A), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C7A(H7AA,H7AB,
 H7AC), C14A(H14D,H14E,H14F), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.500000 0.500000 0.500000 0.05173(13) Uani 0.570(4) 2 d DS . P A 1
N1 N 0.6337(7) 0.7208(5) 0.6123(5) 0.0581(9) Uani 0.570(4) 1 d D . P A 1
N2 N 0.7766(7) 0.5799(6) 0.6540(5) 0.053(2) Uani 0.570(4) 1 d D . P A 1
N3 N 0.5302(9) 0.6256(7) 0.3869(6) 0.058(2) Uani 0.570(4) 1 d D . P A 1
N4 N 0.3680(10) 0.5815(8) 0.6044(9) 0.066(3) Uani 0.570(4) 1 d D U P A 1
C1 C 0.7925(7) 0.7622(6) 0.6552(7) 0.063(2) Uani 0.570(4) 1 d D U P A 1
H1A H 0.843814 0.842961 0.706379 0.076 Uiso 0.570(4) 1 calc R U P A 1
H1B H 0.815799 0.759314 0.595995 0.076 Uiso 0.570(4) 1 calc R U P A 1
C2 C 0.8483(6) 0.6939(6) 0.7101(5) 0.0527(14) Uani 0.570(4) 1 d D . P A 1
C3 C 0.9658(12) 0.7489(11) 0.8127(9) 0.076(4) Uani 0.570(4) 1 d D . P A 1
H3 H 1.011515 0.829750 0.848533 0.092 Uiso 0.570(4) 1 calc R U P A 1
C4 C 1.0149(15) 0.6843(14) 0.8616(12) 0.075(4) Uani 0.570(4) 1 d D . P A 1
H4 H 1.091156 0.718775 0.933341 0.090 Uiso 0.570(4) 1 calc R U P A 1
C5 C 0.9517(11) 0.5704(13) 0.8049(9) 0.066(3) Uani 0.570(4) 1 d D U P A 1
H5 H 0.993848 0.526154 0.833169 0.080 Uiso 0.570(4) 1 calc R U P A 1
C6 C 0.8256(13) 0.5164(10) 0.7056(10) 0.052(3) Uani 0.570(4) 1 d D . P A 1
C7 C 0.776(2) 0.3993(11) 0.6548(13) 0.054(4) Uani 0.380(3) 1 d D . P A 1
H7A H 0.686403 0.357248 0.656968 0.081 Uiso 0.380(3) 1 calc R U P A 1
H7B H 0.850928 0.378207 0.691437 0.081 Uiso 0.380(3) 1 calc R U P A 1
H7C H 0.754616 0.380155 0.580420 0.081 Uiso 0.380(3) 1 calc R U P A 1
C8 C 0.5844(9) 0.7755(6) 0.5410(7) 0.071(2) Uani 0.570(4) 1 d D U P A 1
H8A H 0.647766 0.859091 0.579069 0.085 Uiso 0.570(4) 1 calc R U P A 1
H8B H 0.483739 0.761401 0.525481 0.085 Uiso 0.570(4) 1 calc R U P A 1
C9 C 0.5851(7) 0.7364(8) 0.4373(7) 0.0643(18) Uani 0.570(4) 1 d D . P A 1
C10 C 0.649(2) 0.8153(12) 0.4014(13) 0.120(4) Uani 0.570(4) 1 d D . P A 1
H10 H 0.697688 0.894792 0.444817 0.144 Uiso 0.570(4) 1 calc R U P A 1
C11 C 0.6418(18) 0.7782(15) 0.3046(13) 0.101(5) Uani 0.570(4) 1 d D U P A 1
H11 H 0.685936 0.830699 0.279587 0.121 Uiso 0.570(4) 1 calc R U P A 1
C12 C 0.5702(16) 0.6652(16) 0.2453(11) 0.095(4) Uani 0.570(4) 1 d D U P A 1
H12 H 0.551967 0.637431 0.173665 0.114 Uiso 0.570(4) 1 calc R U P A 1
C13 C 0.522(4) 0.5883(11) 0.2882(10) 0.083(4) Uani 0.570(4) 1 d D . P A 1
C14 C 0.448(4) 0.4745(14) 0.2189(15) 0.081(6) Uani 0.380(3) 1 d D U P A 1
H14A H 0.346934 0.442476 0.206689 0.122 Uiso 0.380(3) 1 calc R U P A 1
H14B H 0.496197 0.432363 0.249879 0.122 Uiso 0.380(3) 1 calc R U P A 1
H14C H 0.446977 0.467918 0.150852 0.122 Uiso 0.380(3) 1 calc R U P A 1
C15 C 0.6027(9) 0.7489(8) 0.6990(7) 0.075(2) Uani 0.570(4) 1 d D U P A 1
H15A H 0.634779 0.832223 0.727613 0.090 Uiso 0.570(4) 1 calc R U P A 1
H15B H 0.663303 0.732500 0.756510 0.090 Uiso 0.570(4) 1 calc R U P A 1
C16 C 0.4460(9) 0.6886(9) 0.6748(6) 0.072(2) Uani 0.570(4) 1 d D . P A 1
C17 C 0.3897(19) 0.7501(14) 0.7239(14) 0.113(3) Uani 0.570(4) 1 d D . P A 1
H17 H 0.448940 0.828810 0.770042 0.135 Uiso 0.570(4) 1 calc R U P A 1
C18 C 0.2490(19) 0.6955(18) 0.7043(14) 0.110(5) Uani 0.570(4) 1 d D . P A 1
H18 H 0.206571 0.735739 0.733180 0.132 Uiso 0.570(4) 1 calc R U P A 1
C19 C 0.1720(15) 0.5819(16) 0.6425(13) 0.099(4) Uani 0.570(4) 1 d D U P A 1
H19 H 0.079948 0.539675 0.636766 0.119 Uiso 0.570(4) 1 calc R U P A 1
C20 C 0.226(2) 0.5252(12) 0.586(2) 0.089(4) Uani 0.570(4) 1 d D . P A 1
C21 C 0.138(2) 0.4108(12) 0.526(2) 0.064(5) Uani 0.380(3) 1 d D . P A 1
H21A H 0.144471 0.390171 0.459695 0.096 Uiso 0.380(3) 1 calc R U P A 1
H21B H 0.036849 0.392978 0.508150 0.096 Uiso 0.380(3) 1 calc R U P A 1
H21C H 0.170189 0.367399 0.565743 0.096 Uiso 0.380(3) 1 calc R U P A 1
Yb1A Yb 0.500000 0.500000 0.500000 0.05173(13) Uani 0.430(4) 2 d DS . P A 2
N1A N 0.6320(9) 0.7209(6) 0.6199(7) 0.0581(9) Uani 0.430(4) 1 d D . P A 2
N2A N 0.7548(9) 0.5749(8) 0.6763(7) 0.053(2) Uani 0.430(4) 1 d D . P A 2
N3A N 0.5725(14) 0.6348(8) 0.4028(7) 0.058(2) Uani 0.430(4) 1 d D . P A 2
N4A N 0.3481(12) 0.5885(9) 0.5816(11) 0.065(4) Uani 0.430(4) 1 d D U P A 2
C1A C 0.7270(11) 0.7474(8) 0.7328(7) 0.068(3) Uani 0.430(4) 1 d D U P A 2
H1AA H 0.665426 0.729814 0.767318 0.081 Uiso 0.430(4) 1 calc R U P A 2
H1AB H 0.794764 0.830268 0.769676 0.081 Uiso 0.430(4) 1 calc R U P A 2
C2A C 0.8142(9) 0.6829(8) 0.7470(7) 0.0527(14) Uani 0.430(4) 1 d D . P A 2
C3A C 0.9559(15) 0.7372(14) 0.8317(13) 0.076(4) Uani 0.430(4) 1 d D . P A 2
H3A H 0.998456 0.815574 0.876902 0.092 Uiso 0.430(4) 1 calc R U P A 2
C4A C 1.034(2) 0.6763(18) 0.8494(18) 0.075(4) Uani 0.430(4) 1 d D . P A 2
H4A H 1.131284 0.712175 0.906132 0.090 Uiso 0.430(4) 1 calc R U P A 2
C5A C 0.9692(16) 0.5646(17) 0.7849(13) 0.066(3) Uani 0.430(4) 1 d D U P A 2
H5A H 1.012926 0.517576 0.804393 0.080 Uiso 0.430(4) 1 calc R U P A 2
C6A C 0.8386(19) 0.5177(13) 0.6896(15) 0.052(3) Uani 0.430(4) 1 d D . P A 2
C7A C 0.784(3) 0.4014(14) 0.6314(19) 0.054(4) Uani 0.287(3) 1 d D . P A 2
H7AA H 0.715239 0.357124 0.651204 0.081 Uiso 0.287(3) 1 calc R U P A 2
H7AB H 0.864511 0.381311 0.647000 0.081 Uiso 0.287(3) 1 calc R U P A 2
H7AC H 0.732714 0.383853 0.554970 0.081 Uiso 0.287(3) 1 calc R U P A 2
C8A C 0.7260(10) 0.7811(8) 0.5817(9) 0.070(3) Uani 0.430(4) 1 d D U P A 2
H8AA H 0.814434 0.769286 0.605563 0.084 Uiso 0.430(4) 1 calc R U P A 2
H8AB H 0.757951 0.864011 0.615299 0.084 Uiso 0.430(4) 1 calc R U P A 2
C9A C 0.6550(10) 0.7440(9) 0.4629(9) 0.0643(18) Uani 0.430(4) 1 d D . P A 2
C10A C 0.674(3) 0.8274(14) 0.4206(16) 0.120(4) Uani 0.430(4) 1 d D . P A 2
H10A H 0.726938 0.906195 0.466857 0.144 Uiso 0.430(4) 1 calc R U P A 2
C11A C 0.618(3) 0.7954(19) 0.3139(16) 0.101(5) Uani 0.430(4) 1 d D U P A 2
H11A H 0.629822 0.850906 0.283998 0.121 Uiso 0.430(4) 1 calc R U P A 2
C12A C 0.546(2) 0.683(2) 0.2512(14) 0.095(4) Uani 0.430(4) 1 d D U P A 2
H12A H 0.517409 0.658819 0.177334 0.114 Uiso 0.430(4) 1 calc R U P A 2
C13A C 0.513(5) 0.6026(15) 0.2939(12) 0.083(4) Uani 0.430(4) 1 d D . P A 2
C14A C 0.431(5) 0.4898(18) 0.2222(18) 0.081(6) Uani 0.287(3) 1 d D U P A 2
H14D H 0.356591 0.483814 0.156100 0.122 Uiso 0.287(3) 1 calc R U P A 2
H14E H 0.383253 0.443871 0.253010 0.122 Uiso 0.287(3) 1 calc R U P A 2
H14F H 0.495319 0.461549 0.206482 0.122 Uiso 0.287(3) 1 calc R U P A 2
C15A C 0.5324(12) 0.7710(9) 0.6183(9) 0.069(3) Uani 0.430(4) 1 d D U P A 2
H15C H 0.487146 0.774765 0.548067 0.083 Uiso 0.430(4) 1 calc R U P A 2
H15D H 0.588596 0.850042 0.673717 0.083 Uiso 0.430(4) 1 calc R U P A 2
C16A C 0.4134(11) 0.7014(11) 0.6383(8) 0.072(2) Uani 0.430(4) 1 d D . P A 2
C17A C 0.381(2) 0.7571(17) 0.7125(18) 0.113(3) Uani 0.430(4) 1 d D . P A 2
H17A H 0.433548 0.837712 0.750727 0.135 Uiso 0.430(4) 1 calc R U P A 2
C18A C 0.273(3) 0.694(2) 0.729(2) 0.110(5) Uani 0.430(4) 1 d D . P A 2
H18A H 0.251397 0.728164 0.781377 0.132 Uiso 0.430(4) 1 calc R U P A 2
C19A C 0.197(2) 0.580(2) 0.6683(18) 0.099(4) Uani 0.430(4) 1 d D U P A 2
H19A H 0.112544 0.535784 0.671528 0.119 Uiso 0.430(4) 1 calc R U P A 2
C20A C 0.239(3) 0.5254(15) 0.600(3) 0.089(4) Uani 0.430(4) 1 d D . P A 2
C21A C 0.162(3) 0.4090(15) 0.550(3) 0.064(5) Uani 0.287(3) 1 d D . P A 2
H21D H 0.125612 0.386243 0.472556 0.096 Uiso 0.287(3) 1 calc R U P A 2
H21E H 0.079432 0.382306 0.563381 0.096 Uiso 0.287(3) 1 calc R U P A 2
H21F H 0.226184 0.375016 0.576376 0.096 Uiso 0.287(3) 1 calc R U P A 2
C22 C 0.0869(5) 0.3374(4) 0.8586(4) 0.0463(13) Uani 0.837(5) 1 d D . P B 1
C23 C 0.1812(6) 0.4032(5) 0.8291(5) 0.0541(14) Uani 0.837(5) 1 d D . P B 1
H23 H 0.182228 0.366474 0.766127 0.065 Uiso 0.837(5) 1 calc R U P B 1
C24 C 0.2725(6) 0.5186(5) 0.8871(5) 0.0588(15) Uani 0.837(5) 1 d D . P B 1
H24 H 0.334906 0.558702 0.863735 0.071 Uiso 0.837(5) 1 calc R U P B 1
C25 C 0.2747(7) 0.5764(5) 0.9777(5) 0.0558(19) Uani 0.837(5) 1 d D . P B 1
H25 H 0.339988 0.655491 1.018843 0.067 Uiso 0.837(5) 1 calc R U P B 1
C26 C 0.1800(8) 0.5172(6) 1.0076(5) 0.057(2) Uani 0.837(5) 1 d D . P B 1
H26 H 0.175139 0.556583 1.067707 0.069 Uiso 0.837(5) 1 calc R U P B 1
C27 C 0.0911(18) 0.4002(7) 0.9508(14) 0.056(3) Uani 0.837(5) 1 d D . P B 1
H27 H 0.030380 0.361084 0.975727 0.067 Uiso 0.837(5) 1 calc R U P B 1
C28 C 0.1230(7) 0.1501(6) 0.8296(6) 0.0605(13) Uani 0.837(5) 1 d D . P B 1
C29 C 0.2566(12) 0.2102(10) 0.9218(10) 0.071(2) Uani 0.837(5) 1 d D . P B 1
H29 H 0.280350 0.283546 0.968374 0.085 Uiso 0.837(5) 1 calc R U P B 1
C30 C 0.3587(12) 0.1674(8) 0.9494(9) 0.085(2) Uani 0.837(5) 1 d D . P B 1
H30 H 0.451446 0.211889 1.011759 0.102 Uiso 0.837(5) 1 calc R U P B 1
C31 C 0.3205(17) 0.0590(12) 0.8836(9) 0.085(2) Uani 0.837(5) 1 d D . P B 1
H31 H 0.387883 0.028496 0.901529 0.102 Uiso 0.837(5) 1 calc R U P B 1
C32 C 0.1893(8) -0.0051(6) 0.7940(7) 0.0747(18) Uani 0.837(5) 1 d D . P B 1
H32 H 0.163320 -0.080423 0.750142 0.090 Uiso 0.837(5) 1 calc R U P B 1
C33 C 0.0937(7) 0.0424(6) 0.7680(6) 0.0705(19) Uani 0.837(5) 1 d D . P B 1
H33 H 0.002857 -0.001859 0.704082 0.085 Uiso 0.837(5) 1 calc R U P B 1
C34 C -0.1153(6) 0.1446(6) 0.8425(5) 0.0482(12) Uani 0.837(5) 1 d D . P B 1
C35 C -0.1103(8) 0.0651(10) 0.8883(10) 0.0486(15) Uani 0.837(5) 1 d D . P B 1
H35 H -0.035674 0.042117 0.896619 0.058 Uiso 0.837(5) 1 calc R U P B 1
C36 C -0.2089(6) 0.0180(5) 0.9223(5) 0.0502(14) Uani 0.837(5) 1 d D . P B 1
H36 H -0.202141 -0.036975 0.951488 0.060 Uiso 0.837(5) 1 calc R U P B 1
C37 C -0.3170(9) 0.0516(10) 0.9135(8) 0.059(2) Uani 0.837(5) 1 d D . P B 1
H37 H -0.383473 0.021109 0.937982 0.071 Uiso 0.837(5) 1 calc R U P B 1
C38 C -0.3274(6) 0.1299(5) 0.8686(5) 0.0562(14) Uani 0.837(5) 1 d D . P B 1
H38 H -0.403158 0.151572 0.859844 0.067 Uiso 0.837(5) 1 calc R U P B 1
C39 C -0.2267(6) 0.1765(5) 0.8365(5) 0.0543(13) Uani 0.837(5) 1 d D . P B 1
H39 H -0.232961 0.232779 0.809031 0.065 Uiso 0.837(5) 1 calc R U P B 1
C40 C -0.0947(7) 0.1579(5) 0.6685(5) 0.0631(15) Uani 0.837(5) 1 d D . P B 1
C41 C -0.2419(7) 0.1185(5) 0.6083(5) 0.0670(14) Uani 0.837(5) 1 d D . P B 1
H41 H -0.298547 0.107897 0.643899 0.080 Uiso 0.837(5) 1 calc R U P B 1
C42 C -0.3168(8) 0.0923(6) 0.4990(5) 0.0790(18) Uani 0.837(5) 1 d D . P B 1
H42 H -0.419265 0.067372 0.463039 0.095 Uiso 0.837(5) 1 calc R U P B 1
C43 C -0.2379(9) 0.1038(6) 0.4459(6) 0.088(2) Uani 0.837(5) 1 d D . P B 1
H43 H -0.284139 0.092133 0.372969 0.106 Uiso 0.837(5) 1 calc R U P B 1
C44 C -0.0921(10) 0.1320(9) 0.4972(6) 0.087(2) Uani 0.837(5) 1 d D . P B 1
H44 H -0.039720 0.132626 0.458305 0.105 Uiso 0.837(5) 1 calc R U P B 1
C45 C -0.0199(11) 0.1602(8) 0.6081(6) 0.0766(19) Uani 0.837(5) 1 d D . P B 1
H45 H 0.081536 0.181191 0.643115 0.092 Uiso 0.837(5) 1 calc R U P B 1
B1 B -0.0030(11) 0.1971(6) 0.7981(6) 0.053(3) Uani 0.837(5) 1 d D . P B 1
C22A C 0.119(3) 0.3358(19) 0.869(2) 0.0463(13) Uani 0.163(5) 1 d D . P B 2
C23A C 0.228(3) 0.405(2) 0.852(3) 0.0541(14) Uani 0.163(5) 1 d D . P B 2
H23A H 0.241112 0.370260 0.794944 0.065 Uiso 0.163(5) 1 calc R U P B 2
C24A C 0.317(3) 0.520(2) 0.915(3) 0.0588(15) Uani 0.163(5) 1 d D . P B 2
H24A H 0.391184 0.561193 0.900998 0.071 Uiso 0.163(5) 1 calc R U P B 2
C25A C 0.299(5) 0.574(2) 0.996(4) 0.0558(19) Uani 0.163(5) 1 d D . P B 2
H25A H 0.352276 0.655055 1.033465 0.067 Uiso 0.163(5) 1 calc R U P B 2
C26A C 0.202(6) 0.509(3) 1.021(3) 0.057(2) Uani 0.163(5) 1 d D . P B 2
H26A H 0.200341 0.542652 1.084453 0.069 Uiso 0.163(5) 1 calc R U P B 2
C27A C 0.106(11) 0.395(4) 0.954(8) 0.056(3) Uani 0.163(5) 1 d D . P B 2
H27A H 0.029866 0.355287 0.966683 0.067 Uiso 0.163(5) 1 calc R U P B 2
C28A C 0.136(3) 0.142(3) 0.820(2) 0.0605(13) Uani 0.163(5) 1 d D . P B 2
C29A C 0.269(6) 0.197(5) 0.914(5) 0.071(2) Uani 0.163(5) 1 d D . P B 2
H29A H 0.302871 0.274657 0.957462 0.085 Uiso 0.163(5) 1 calc R U P B 2
C30A C 0.355(7) 0.142(6) 0.945(4) 0.085(2) Uani 0.163(5) 1 d D . P B 2
H30A H 0.434193 0.173870 1.015491 0.102 Uiso 0.163(5) 1 calc R U P B 2
C31A C 0.319(9) 0.039(7) 0.871(5) 0.085(2) Uani 0.163(5) 1 d D . P B 2
H31A H 0.366810 -0.004845 0.891685 0.102 Uiso 0.163(5) 1 calc R U P B 2
C32A C 0.215(4) 0.000(3) 0.768(4) 0.0747(18) Uani 0.163(5) 1 d D . P B 2
H32A H 0.213269 -0.052488 0.711102 0.090 Uiso 0.163(5) 1 calc R U P B 2
C33A C 0.112(4) 0.041(3) 0.750(3) 0.0705(19) Uani 0.163(5) 1 d D . P B 2
H33A H 0.020161 -0.001909 0.686243 0.085 Uiso 0.163(5) 1 calc R U P B 2
C34A C -0.106(3) 0.139(3) 0.824(3) 0.0482(12) Uani 0.163(5) 1 d D . P B 2
C35A C -0.086(6) 0.080(7) 0.892(6) 0.0486(15) Uani 0.163(5) 1 d D . P B 2
H35A H -0.005292 0.063442 0.909292 0.058 Uiso 0.163(5) 1 calc R U P B 2
C36A C -0.177(4) 0.045(4) 0.935(3) 0.0502(14) Uani 0.163(5) 1 d D . P B 2
H36A H -0.147666 0.022296 0.992060 0.060 Uiso 0.163(5) 1 calc R U P B 2
C37A C -0.312(5) 0.045(6) 0.893(6) 0.059(2) Uani 0.163(5) 1 d D . P B 2
H37A H -0.385111 0.005921 0.909729 0.071 Uiso 0.163(5) 1 calc R U P B 2
C38A C -0.339(3) 0.102(3) 0.828(3) 0.0562(14) Uani 0.163(5) 1 d D . P B 2
H38A H -0.426933 0.109095 0.803226 0.067 Uiso 0.163(5) 1 calc R U P B 2
C39A C -0.236(3) 0.150(3) 0.798(3) 0.0543(13) Uani 0.163(5) 1 d D . P B 2
H39A H -0.253694 0.193677 0.756497 0.065 Uiso 0.163(5) 1 calc R U P B 2
C40A C -0.054(3) 0.180(2) 0.6664(17) 0.0631(15) Uani 0.163(5) 1 d D . P B 2
C41A C -0.112(3) 0.246(2) 0.6252(17) 0.0670(14) Uani 0.163(5) 1 d D . P B 2
H41A H -0.102766 0.310676 0.674844 0.080 Uiso 0.163(5) 1 calc R U P B 2
C42A C -0.181(4) 0.227(3) 0.5171(18) 0.0790(18) Uani 0.163(5) 1 d D . P B 2
H42A H -0.253802 0.250854 0.488999 0.095 Uiso 0.163(5) 1 calc R U P B 2
C43A C -0.138(4) 0.172(3) 0.4555(19) 0.088(2) Uani 0.163(5) 1 d D . P B 2
H43A H -0.170624 0.164044 0.383645 0.106 Uiso 0.163(5) 1 calc R U P B 2
C44A C -0.046(6) 0.127(5) 0.497(3) 0.087(2) Uani 0.163(5) 1 d D . P B 2
H44A H -0.013432 0.090847 0.454548 0.105 Uiso 0.163(5) 1 calc R U P B 2
C45A C 0.001(6) 0.133(5) 0.603(2) 0.0766(19) Uani 0.163(5) 1 d D . P B 2
H45A H 0.068960 0.105929 0.631651 0.092 Uiso 0.163(5) 1 calc R U P B 2
B1A B 0.018(2) 0.1981(18) 0.7925(16) 0.052(18) Uani 0.163(5) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.617(6) . ?
Yb1 N1 2.617(6) 2_666 ?
Yb1 N2 2.694(6) 2_666 ?
Yb1 N2 2.694(6) . ?
Yb1 N3 2.665(6) 2_666 ?
Yb1 N3 2.665(6) . ?
Yb1 N4 2.758(7) 2_666 ?
Yb1 N4 2.758(7) . ?
N1 C1 1.474(9) . ?
N1 C8 1.464(9) . ?
N1 C15 1.439(10) . ?
N2 C2 1.346(8) . ?
N2 C6 1.382(9) . ?
N3 C9 1.311(10) . ?
N3 C13 1.381(13) . ?
N4 C16 1.320(10) . ?
N4 C20 1.388(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(9) . ?
C2 C3 1.387(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.350(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(9) . ?
C6 C7 1.394(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.497(11) . ?
C9 C10 1.398(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.343(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(12) . ?
C13 C14 1.381(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(10) . ?
C16 C17 1.411(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.354(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(13) . ?
C20 C21 1.366(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Yb1A N1A 2.639(7) . ?
Yb1A N1A 2.639(7) 2_666 ?
Yb1A N2A 2.689(7) . ?
Yb1A N2A 2.689(7) 2_666 ?
Yb1A N3A 2.664(7) . ?
Yb1A N3A 2.664(7) 2_666 ?
Yb1A N4A 2.795(8) 2_666 ?
Yb1A N4A 2.795(8) . ?
N1A C1A 1.478(10) . ?
N1A C8A 1.463(10) . ?
N1A C15A 1.465(10) . ?
N2A C2A 1.345(9) . ?
N2A C6A 1.379(11) . ?
N3A C9A 1.308(11) . ?
N3A C13A 1.379(13) . ?
N4A C16A 1.338(11) . ?
N4A C20A 1.390(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.488(11) . ?
C2A C3A 1.391(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.371(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.350(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.397(10) . ?
C6A C7A 1.393(11) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.500(12) . ?
C9A C10A 1.402(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.353(16) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.342(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.393(13) . ?
C13A C14A 1.380(14) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.517(12) . ?
C16A C17A 1.403(12) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.364(15) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.353(15) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.413(14) . ?
C20A C21A 1.366(13) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.403(6) . ?
C22 C27 1.398(7) . ?
C22 B1 1.646(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(8) . ?
C28 C33 1.381(8) . ?
C28 B1 1.672(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.353(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(7) . ?
C34 C39 1.412(6) . ?
C34 B1 1.643(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.367(8) . ?
C40 C45 1.417(9) . ?
C40 B1 1.643(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.414(9) . ?
C45 H45 0.9500 . ?
C22A C23A 1.404(12) . ?
C22A C27A 1.394(12) . ?
C22A B1A 1.649(12) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.376(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.365(13) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.371(12) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.392(13) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.386(12) . ?
C28A C33A 1.380(13) . ?
C28A B1A 1.677(13) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.408(14) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.378(15) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.356(17) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.401(13) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.405(12) . ?
C34A C39A 1.412(12) . ?
C34A B1A 1.640(14) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.389(12) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.385(13) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.383(13) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.387(13) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.377(13) . ?
C40A C45A 1.428(14) . ?
C40A B1A 1.647(13) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.403(14) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.362(15) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.374(16) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.416(14) . ?
C45A H45A 0.9500 . ?

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
N1 Yb1 N1 180.0 . 2_666 ?
N1 Yb1 N2 114.32(19) 2_666 . ?
N1 Yb1 N2 114.32(19) . 2_666 ?
N1 Yb1 N2 65.68(19) . . ?
N1 Yb1 N2 65.68(19) 2_666 2_666 ?
N1 Yb1 N3 114.3(2) 2_666 . ?
N1 Yb1 N3 114.3(2) . 2_666 ?
N1 Yb1 N3 65.7(2) 2_666 2_666 ?
N1 Yb1 N3 65.7(2) . . ?
N1 Yb1 N4 115.7(2) 2_666 . ?
N1 Yb1 N4 64.3(2) . . ?
N1 Yb1 N4 64.3(2) 2_666 2_666 ?
N1 Yb1 N4 115.7(2) . 2_666 ?
N2 Yb1 N2 180.0 2_666 . ?
N2 Yb1 N4 104.4(3) 2_666 2_666 ?
N2 Yb1 N4 75.6(3) 2_666 . ?
N2 Yb1 N4 104.4(3) . . ?
N2 Yb1 N4 75.6(3) . 2_666 ?
N3 Yb1 N2 103.0(2) 2_666 2_666 ?
N3 Yb1 N2 77.0(2) . 2_666 ?
N3 Yb1 N2 103.0(2) . . ?
N3 Yb1 N2 77.0(2) 2_666 . ?
N3 Yb1 N3 180.0 2_666 . ?
N3 Yb1 N4 76.3(3) . 2_666 ?
N3 Yb1 N4 103.7(3) 2_666 2_666 ?
N3 Yb1 N4 103.7(3) . . ?
N3 Yb1 N4 76.3(3) 2_666 . ?
N4 Yb1 N4 180.0 2_666 . ?
C1 N1 Yb1 109.0(4) . . ?
C8 N1 Yb1 108.0(5) . . ?
C8 N1 C1 109.0(6) . . ?
C15 N1 Yb1 111.4(5) . . ?
C15 N1 C1 109.3(6) . . ?
C15 N1 C8 110.1(6) . . ?
C2 N2 Yb1 115.0(4) . . ?
C2 N2 C6 115.8(6) . . ?
C6 N2 Yb1 123.8(6) . . ?
C9 N3 Yb1 116.8(5) . . ?
C9 N3 C13 116.4(7) . . ?
C13 N3 Yb1 125.4(7) . . ?
C16 N4 Yb1 116.0(5) . . ?
C16 N4 C20 116.6(8) . . ?
C20 N4 Yb1 127.3(7) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.0(6) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 115.7(6) . . ?
N2 C2 C3 124.5(8) . . ?
C3 C2 C1 119.9(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(9) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(9) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(8) . . ?
C6 C5 H5 119.3 . . ?
N2 C6 C5 120.6(8) . . ?
N2 C6 C7 123.1(9) . . ?
C7 C6 C5 114.9(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
N1 C8 C9 115.3(6) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
N3 C9 C8 115.9(6) . . ?
N3 C9 C10 123.1(9) . . ?
C10 C9 C8 120.9(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(11) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(9) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(10) . . ?
C13 C12 H12 119.8 . . ?
N3 C13 C12 121.2(10) . . ?
N3 C13 C14 123.0(12) . . ?
C14 C13 C12 115.1(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.0 . . ?
N1 C15 H15B 108.0 . . ?
N1 C15 C16 117.2(7) . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
N4 C16 C15 117.0(7) . . ?
N4 C16 C17 124.0(9) . . ?
C17 C16 C15 119.0(9) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(11) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.8(11) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(9) . . ?
C20 C19 H19 119.4 . . ?
N4 C20 C19 120.2(10) . . ?
C21 C20 N4 123.3(11) . . ?
C21 C20 C19 116.0(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1A Yb1A N1A 180.0 2_666 . ?
N1A Yb1A N2A 115.4(2) 2_666 . ?
N1A Yb1A N2A 64.6(2) . . ?
N1A Yb1A N3A 114.6(3) 2_666 . ?
N1A Yb1A N3A 65.4(3) . . ?
N1A Yb1A N4A 62.3(3) . . ?
N1A Yb1A N4A 117.7(3) . 2_666 ?
N1A Yb1A N4A 62.3(3) 2_666 2_666 ?
N1A Yb1A N4A 117.7(3) 2_666 . ?
N2A Yb1A N4A 77.7(3) 2_666 . ?
N2A Yb1A N4A 102.3(3) 2_666 2_666 ?
N2A Yb1A N4A 77.7(3) . 2_666 ?
N2A Yb1A N4A 102.3(3) . . ?
N3A Yb1A N2A 77.1(3) 2_666 . ?
N3A Yb1A N2A 102.9(3) . . ?
N3A Yb1A N4A 101.9(4) . . ?
N3A Yb1A N4A 78.1(4) . 2_666 ?
N3A Yb1A N4A 78.1(4) 2_666 . ?
N3A Yb1A N4A 101.9(4) 2_666 2_666 ?
N4A Yb1A N4A 180.0(4) . 2_666 ?
C1A N1A Yb1A 112.1(5) . . ?
C8A N1A Yb1A 108.6(6) . . ?
C8A N1A C1A 107.1(8) . . ?
C8A N1A C15A 107.3(7) . . ?
C15A N1A Yb1A 114.3(6) . . ?
C15A N1A C1A 107.1(7) . . ?
C2A N2A Yb1A 116.9(5) . . ?
C2A N2A C6A 118.2(8) . . ?
C6A N2A Yb1A 124.0(7) . . ?
C9A N3A Yb1A 116.5(6) . . ?
C9A N3A C13A 117.2(9) . . ?
C13A N3A Yb1A 125.4(9) . . ?
C16A N4A Yb1A 117.2(6) . . ?
C16A N4A C20A 114.6(9) . . ?
C20A N4A Yb1A 124.4(10) . . ?
N1A C1A H1AA 108.8 . . ?
N1A C1A H1AB 108.8 . . ?
N1A C1A C2A 113.7(7) . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A H1AA 108.8 . . ?
C2A C1A H1AB 108.8 . . ?
N2A C2A C1A 119.1(7) . . ?
N2A C2A C3A 121.9(9) . . ?
C3A C2A C1A 118.9(9) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A C2A 119.3(11) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A C3A 118.9(11) . . ?
C5A C4A H4A 120.6 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.4(10) . . ?
C6A C5A H5A 119.8 . . ?
N2A C6A C5A 119.1(11) . . ?
N2A C6A C7A 123.6(13) . . ?
C7A C6A C5A 114.3(11) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A H8AA 108.7 . . ?
N1A C8A H8AB 108.7 . . ?
N1A C8A C9A 114.4(7) . . ?
H8AA C8A H8AB 107.6 . . ?
C9A C8A H8AA 108.7 . . ?
C9A C8A H8AB 108.7 . . ?
N3A C9A C8A 118.3(8) . . ?
N3A C9A C10A 122.6(11) . . ?
C10A C9A C8A 119.0(11) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A C9A 119.9(12) . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A H11A 120.8 . . ?
C12A C11A C10A 118.3(11) . . ?
C12A C11A H11A 120.8 . . ?
C11A C12A H12A 119.8 . . ?
C11A C12A C13A 120.4(11) . . ?
C13A C12A H12A 119.8 . . ?
N3A C13A C12A 120.7(12) . . ?
N3A C13A C14A 122.8(13) . . ?
C14A C13A C12A 116.1(13) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1A C15A H15C 109.4 . . ?
N1A C15A H15D 109.4 . . ?
N1A C15A C16A 111.4(7) . . ?
H15C C15A H15D 108.0 . . ?
C16A C15A H15C 109.4 . . ?
C16A C15A H15D 109.4 . . ?
N4A C16A C15A 115.0(8) . . ?
N4A C16A C17A 125.5(10) . . ?
C17A C16A C15A 119.6(11) . . ?
C16A C17A H17A 120.5 . . ?
C18A C17A C16A 119.0(13) . . ?
C18A C17A H17A 120.5 . . ?
C17A C18A H18A 121.1 . . ?
C19A C18A C17A 117.7(13) . . ?
C19A C18A H18A 121.1 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.6(11) . . ?
C20A C19A H19A 119.2 . . ?
N4A C20A C19A 121.0(11) . . ?
C21A C20A N4A 122.2(13) . . ?
C21A C20A C19A 116.7(13) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 B1 122.0(5) . . ?
C27 C22 C23 113.8(5) . . ?
C27 C22 B1 123.7(6) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.2(5) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(5) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 118.5 . . ?
C26 C27 C22 123.0(6) . . ?
C26 C27 H27 118.5 . . ?
C29 C28 B1 123.4(5) . . ?
C33 C28 C29 115.3(5) . . ?
C33 C28 B1 121.0(5) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.7(7) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 121.0 . . ?
C31 C30 C29 118.1(8) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.7(7) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.1(7) . . ?
C33 C32 H32 120.9 . . ?
C28 C33 C32 123.9(7) . . ?
C28 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C35 C34 C39 114.3(4) . . ?
C35 C34 B1 123.7(5) . . ?
C39 C34 B1 122.0(5) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 C34 123.4(5) . . ?
C36 C35 H35 118.3 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 118.3 . . ?
C38 C39 C34 123.4(5) . . ?
C38 C39 H39 118.3 . . ?
C41 C40 C45 113.7(6) . . ?
C41 C40 B1 126.9(6) . . ?
C45 C40 B1 119.4(7) . . ?
C40 C41 H41 117.0 . . ?
C40 C41 C42 126.0(6) . . ?
C42 C41 H41 117.0 . . ?
C41 C42 H42 121.1 . . ?
C43 C42 C41 117.8(6) . . ?
C43 C42 H42 121.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(7) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 H45 119.1 . . ?
C44 C45 C40 121.9(8) . . ?
C44 C45 H45 119.1 . . ?
C22 B1 C28 106.1(5) . . ?
C34 B1 C22 111.0(6) . . ?
C34 B1 C28 108.2(4) . . ?
C34 B1 C40 109.9(6) . . ?
C40 B1 C22 110.1(5) . . ?
C40 B1 C28 111.5(6) . . ?
C23A C22A B1A 120.7(13) . . ?
C27A C22A C23A 113.8(12) . . ?
C27A C22A B1A 125.5(14) . . ?
C22A C23A H23A 118.3 . . ?
C24A C23A C22A 123.4(14) . . ?
C24A C23A H23A 118.3 . . ?
C23A C24A H24A 119.6 . . ?
C25A C24A C23A 120.8(15) . . ?
C25A C24A H24A 119.6 . . ?
C24A C25A H25A 121.0 . . ?
C24A C25A C26A 117.9(15) . . ?
C26A C25A H25A 121.0 . . ?
C25A C26A H26A 119.7 . . ?
C25A C26A C27A 120.5(16) . . ?
C27A C26A H26A 119.7 . . ?
C22A C27A H27A 118.7 . . ?
C26A C27A C22A 122.6(17) . . ?
C26A C27A H27A 118.7 . . ?
C29A C28A B1A 122.6(14) . . ?
C33A C28A C29A 114.7(14) . . ?
C33A C28A B1A 122.6(14) . . ?
C28A C29A H29A 119.0 . . ?
C28A C29A C30A 122.1(19) . . ?
C30A C29A H29A 119.0 . . ?
C29A C30A H30A 121.3 . . ?
C31A C30A C29A 117.5(17) . . ?
C31A C30A H30A 121.3 . . ?
C30A C31A H31A 119.6 . . ?
C32A C31A C30A 121(2) . . ?
C32A C31A H31A 119.6 . . ?
C31A C32A H32A 121.8 . . ?
C31A C32A C33A 116(2) . . ?
C33A C32A H32A 121.8 . . ?
C28A C33A C32A 123.0(16) . . ?
C28A C33A H33A 118.5 . . ?
C32A C33A H33A 118.5 . . ?
C35A C34A C39A 112.9(12) . . ?
C35A C34A B1A 122.2(14) . . ?
C39A C34A B1A 124.5(13) . . ?
C34A C35A H35A 118.2 . . ?
C36A C35A C34A 123.6(14) . . ?
C36A C35A H35A 118.2 . . ?
C35A C36A H36A 120.2 . . ?
C37A C36A C35A 119.6(17) . . ?
C37A C36A H36A 120.2 . . ?
C36A C37A H37A 120.8 . . ?
C38A C37A C36A 118.3(15) . . ?
C38A C37A H37A 120.8 . . ?
C37A C38A H38A 120.1 . . ?
C37A C38A C39A 119.7(14) . . ?
C39A C38A H38A 120.1 . . ?
C34A C39A H39A 117.9 . . ?
C38A C39A C34A 124.1(14) . . ?
C38A C39A H39A 117.9 . . ?
C41A C40A C45A 109.9(15) . . ?
C41A C40A B1A 126.2(15) . . ?
C45A C40A B1A 117.6(14) . . ?
C40A C41A H41A 116.8 . . ?
C40A C41A C42A 126.4(16) . . ?
C42A C41A H41A 116.8 . . ?
C41A C42A H42A 122.5 . . ?
C43A C42A C41A 114.9(15) . . ?
C43A C42A H42A 122.5 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0(16) . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 119.3 . . ?
C43A C44A C45A 121.4(16) . . ?
C45A C44A H44A 119.3 . . ?
C40A C45A H45A 119.8 . . ?
C44A C45A C40A 120.3(15) . . ?
C44A C45A H45A 119.8 . . ?
C22A B1A C28A 104.7(12) . . ?
C34A B1A C22A 111.2(13) . . ?
C34A B1A C28A 107.9(12) . . ?
C34A B1A C40A 111.9(13) . . ?
C40A B1A C22A 109.4(12) . . ?
C40A B1A C28A 111.5(12) . . ?

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
Yb1 N1 C1 C2 -50.1(7) . . . . ?
Yb1 N1 C8 C9 -47.5(7) . . . . ?
Yb1 N1 C15 C16 -44.2(8) . . . . ?
Yb1 N2 C2 C1 -23.3(7) . . . . ?
Yb1 N2 C2 C3 156.0(9) . . . . ?
Yb1 N2 C6 C5 -159.3(9) . . . . ?
Yb1 N2 C6 C7 35(2) . . . . ?
Yb1 N3 C9 C8 -16.8(8) . . . . ?
Yb1 N3 C9 C10 159.5(11) . . . . ?
Yb1 N3 C13 C12 -165.9(18) . . . . ?
Yb1 N3 C13 C14 24(4) . . . . ?
Yb1 N4 C16 C15 -6.9(10) . . . . ?
Yb1 N4 C16 C17 170.0(11) . . . . ?
Yb1 N4 C20 C19 -176.0(16) . . . . ?
Yb1 N4 C20 C21 13(4) . . . . ?
N1 C1 C2 N2 51.3(8) . . . . ?
N1 C1 C2 C3 -128.1(10) . . . . ?
N1 C8 C9 N3 45.4(9) . . . . ?
N1 C8 C9 C10 -131.0(12) . . . . ?
N1 C15 C16 N4 35.2(11) . . . . ?
N1 C15 C16 C17 -141.9(12) . . . . ?
N2 C2 C3 C4 0.6(18) . . . . ?
N3 C9 C10 C11 7(2) . . . . ?
N4 C16 C17 C18 5(2) . . . . ?
C1 N1 C8 C9 70.8(8) . . . . ?
C1 N1 C15 C16 -164.8(7) . . . . ?
C1 C2 C3 C4 179.8(12) . . . . ?
C2 N2 C6 C5 -6.6(17) . . . . ?
C2 N2 C6 C7 -172.0(14) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -10(2) . . . . ?
C4 C5 C6 N2 11(2) . . . . ?
C4 C5 C6 C7 177.9(16) . . . . ?
C6 N2 C2 C1 -178.4(9) . . . . ?
C6 N2 C2 C3 0.9(15) . . . . ?
C8 N1 C1 C2 -167.8(6) . . . . ?
C8 N1 C15 C16 75.6(8) . . . . ?
C8 C9 C10 C11 -176.5(13) . . . . ?
C9 N3 C13 C12 0(4) . . . . ?
C9 N3 C13 C14 -170(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 -8(3) . . . . ?
C11 C12 C13 N3 8(4) . . . . ?
C11 C12 C13 C14 179(2) . . . . ?
C13 N3 C9 C8 176.3(18) . . . . ?
C13 N3 C9 C10 -7(2) . . . . ?
C15 N1 C1 C2 71.8(8) . . . . ?
C15 N1 C8 C9 -169.3(6) . . . . ?
C15 C16 C17 C18 -178.4(13) . . . . ?
C16 N4 C20 C19 -1(3) . . . . ?
C16 N4 C20 C21 -172(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C20 -10(3) . . . . ?
C18 C19 C20 N4 9(4) . . . . ?
C18 C19 C20 C21 -179(2) . . . . ?
C20 N4 C16 C15 177.2(17) . . . . ?
C20 N4 C16 C17 -6(2) . . . . ?
Yb1A N1A C1A C2A 42.2(9) . . . . ?
Yb1A N1A C8A C9A 45.8(9) . . . . ?
Yb1A N1A C15A C16A 49.7(9) . . . . ?
Yb1A N2A C2A C1A 9.3(11) . . . . ?
Yb1A N2A C2A C3A -169.2(12) . . . . ?
Yb1A N2A C6A C5A -179.8(14) . . . . ?
Yb1A N2A C6A C7A -21(3) . . . . ?
Yb1A N3A C9A C8A 12.1(11) . . . . ?
Yb1A N3A C9A C10A -165.2(15) . . . . ?
Yb1A N3A C13A C12A 172(3) . . . . ?
Yb1A N3A C13A C14A -15(5) . . . . ?
Yb1A N4A C16A C15A 21.0(12) . . . . ?
Yb1A N4A C16A C17A -158.4(14) . . . . ?
Yb1A N4A C20A C19A 162(2) . . . . ?
Yb1A N4A C20A C21A -22(5) . . . . ?
N1A C1A C2A N2A -35.3(11) . . . . ?
N1A C1A C2A C3A 143.2(13) . . . . ?
N1A C8A C9A N3A -41.0(12) . . . . ?
N1A C8A C9A C10A 136.3(15) . . . . ?
N1A C15A C16A N4A -46.8(12) . . . . ?
N1A C15A C16A C17A 132.7(14) . . . . ?
N2A C2A C3A C4A -6(2) . . . . ?
N3A C9A C10A C11A -7(3) . . . . ?
N4A C16A C17A C18A -1(3) . . . . ?
C1A N1A C8A C9A 167.0(7) . . . . ?
C1A N1A C15A C16A -75.1(10) . . . . ?
C1A C2A C3A C4A 175.9(18) . . . . ?
C2A N2A C6A C5A 12(3) . . . . ?
C2A N2A C6A C7A 171(2) . . . . ?
C2A C3A C4A C5A -1(3) . . . . ?
C3A C4A C5A C6A 13(4) . . . . ?
C4A C5A C6A N2A -19(3) . . . . ?
C4A C5A C6A C7A -179(3) . . . . ?
C6A N2A C2A C1A 178.6(14) . . . . ?
C6A N2A C2A C3A 0(2) . . . . ?
C8A N1A C1A C2A -76.7(9) . . . . ?
C8A N1A C15A C16A 170.2(8) . . . . ?
C8A C9A C10A C11A 176.3(18) . . . . ?
C9A N3A C13A C12A 3(5) . . . . ?
C9A N3A C13A C14A 176(3) . . . . ?
C9A C10A C11A C12A -1(3) . . . . ?
C10A C11A C12A C13A 9(4) . . . . ?
C11A C12A C13A N3A -10(6) . . . . ?
C11A C12A C13A C14A 177(3) . . . . ?
C13A N3A C9A C8A -178(2) . . . . ?
C13A N3A C9A C10A 5(3) . . . . ?
C15A N1A C1A C2A 168.4(7) . . . . ?
C15A N1A C8A C9A -78.2(10) . . . . ?
C15A C16A C17A C18A 179.4(18) . . . . ?
C16A N4A C20A C19A 4(5) . . . . ?
C16A N4A C20A C21A -179(3) . . . . ?
C16A C17A C18A C19A -3(3) . . . . ?
C17A C18A C19A C20A 8(4) . . . . ?
C18A C19A C20A N4A -9(5) . . . . ?
C18A C19A C20A C21A 174(3) . . . . ?
C20A N4A C16A C15A -180(2) . . . . ?
C20A N4A C16A C17A 1(3) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?
C23 C22 C27 C26 0(2) . . . . ?
C23 C22 B1 C28 67.7(7) . . . . ?
C23 C22 B1 C34 -175.0(5) . . . . ?
C23 C22 B1 C40 -53.1(8) . . . . ?
C23 C24 C25 C26 -2.1(9) . . . . ?
C24 C25 C26 C27 4.0(15) . . . . ?
C25 C26 C27 C22 -3(3) . . . . ?
C27 C22 C23 C24 1.6(13) . . . . ?
C27 C22 B1 C28 -104.1(13) . . . . ?
C27 C22 B1 C34 13.2(14) . . . . ?
C27 C22 B1 C40 135.1(13) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C29 C28 C33 C32 -0.2(13) . . . . ?
C29 C28 B1 C22 26.1(13) . . . . ?
C29 C28 B1 C34 -93.0(12) . . . . ?
C29 C28 B1 C40 146.0(12) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C28 -1.7(14) . . . . ?
C33 C28 C29 C30 2(2) . . . . ?
C33 C28 B1 C22 -159.5(6) . . . . ?
C33 C28 B1 C34 81.4(7) . . . . ?
C33 C28 B1 C40 -39.6(9) . . . . ?
C34 C35 C36 C37 -1.4(16) . . . . ?
C35 C34 C39 C38 -2.7(11) . . . . ?
C35 C34 B1 C22 -122.0(9) . . . . ?
C35 C34 B1 C28 -6.0(10) . . . . ?
C35 C34 B1 C40 115.9(9) . . . . ?
C35 C36 C37 C38 1.4(14) . . . . ?
C36 C37 C38 C39 -2.2(13) . . . . ?
C37 C38 C39 C34 3.0(10) . . . . ?
C39 C34 C35 C36 1.9(15) . . . . ?
C39 C34 B1 C22 58.4(8) . . . . ?
C39 C34 B1 C28 174.4(6) . . . . ?
C39 C34 B1 C40 -63.6(7) . . . . ?
C40 C41 C42 C43 1.9(11) . . . . ?
C41 C40 C45 C44 4.5(11) . . . . ?
C41 C40 B1 C22 -104.1(8) . . . . ?
C41 C40 B1 C28 138.4(7) . . . . ?
C41 C40 B1 C34 18.4(8) . . . . ?
C41 C42 C43 C44 4.6(11) . . . . ?
C42 C43 C44 C45 -6.1(14) . . . . ?
C43 C44 C45 C40 1.3(14) . . . . ?
C45 C40 C41 C42 -6.3(10) . . . . ?
C45 C40 B1 C22 78.0(8) . . . . ?
C45 C40 B1 C28 -39.5(8) . . . . ?
C45 C40 B1 C34 -159.5(6) . . . . ?
B1 C22 C23 C24 -171.0(5) . . . . ?
B1 C22 C27 C26 172.7(13) . . . . ?
B1 C28 C29 C30 177.1(13) . . . . ?
B1 C28 C33 C32 -175.0(6) . . . . ?
B1 C34 C35 C36 -177.6(8) . . . . ?
B1 C34 C39 C38 176.9(6) . . . . ?
B1 C40 C41 C42 175.7(6) . . . . ?
B1 C40 C45 C44 -177.3(7) . . . . ?
C22A C23A C24A C25A -2(6) . . . . ?
C23A C22A C27A C26A -5(15) . . . . ?
C23A C22A B1A C28A 67(3) . . . . ?
C23A C22A B1A C34A -177(3) . . . . ?
C23A C22A B1A C40A -53(3) . . . . ?
C23A C24A C25A C26A 7(7) . . . . ?
C24A C25A C26A C27A -11(11) . . . . ?
C25A C26A C27A C22A 10(16) . . . . ?
C27A C22A C23A C24A 1(8) . . . . ?
C27A C22A B1A C28A -113(8) . . . . ?
C27A C22A B1A C34A 3(8) . . . . ?
C27A C22A B1A C40A 127(8) . . . . ?
C28A C29A C30A C31A 13(16) . . . . ?
C29A C28A C33A C32A -3(8) . . . . ?
C29A C28A B1A C22A 20(7) . . . . ?
C29A C28A B1A C34A -98(7) . . . . ?
C29A C28A B1A C40A 139(7) . . . . ?
C29A C30A C31A C32A 7(17) . . . . ?
C30A C31A C32A C33A -24(13) . . . . ?
C31A C32A C33A C28A 22(8) . . . . ?
C33A C28A C29A C30A -15(13) . . . . ?
C33A C28A B1A C22A -156(4) . . . . ?
C33A C28A B1A C34A 85(4) . . . . ?
C33A C28A B1A C40A -38(4) . . . . ?
C34A C35A C36A C37A 14(11) . . . . ?
C35A C34A C39A C38A -4(7) . . . . ?
C35A C34A B1A C22A -97(5) . . . . ?
C35A C34A B1A C28A 17(5) . . . . ?
C35A C34A B1A C40A 140(5) . . . . ?
C35A C36A C37A C38A -14(9) . . . . ?
C36A C37A C38A C39A 6(9) . . . . ?
C37A C38A C39A C34A 4(7) . . . . ?
C39A C34A C35A C36A -5(10) . . . . ?
C39A C34A B1A C22A 76(4) . . . . ?
C39A C34A B1A C28A -170(3) . . . . ?
C39A C34A B1A C40A -47(4) . . . . ?
C40A C41A C42A C43A -28(5) . . . . ?
C41A C40A C45A C44A -19(7) . . . . ?
C41A C40A B1A C22A -40(3) . . . . ?
C41A C40A B1A C28A -156(3) . . . . ?
C41A C40A B1A C34A 83(3) . . . . ?
C41A C42A C43A C44A 8(6) . . . . ?
C42A C43A C44A C45A 2(9) . . . . ?
C43A C44A C45A C40A 4(9) . . . . ?
C45A C40A C41A C42A 33(5) . . . . ?
C45A C40A B1A C22A 109(3) . . . . ?
C45A C40A B1A C28A -6(4) . . . . ?
C45A C40A B1A C34A -127(3) . . . . ?
B1A C22A C23A C24A -179(3) . . . . ?
B1A C22A C27A C26A 175(8) . . . . ?
B1A C28A C29A C30A 168(8) . . . . ?
B1A C28A C33A C32A 174(3) . . . . ?
B1A C34A C35A C36A 169(5) . . . . ?
B1A C34A C39A C38A -178(3) . . . . ?
B1A C40A C41A C42A -176(3) . . . . ?
B1A C40A C45A C44A -173(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
