# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1856853'
loop_
_audit_author_name
_audit_author_address
'Gabriel Brunet'
;University of Ottawa
Canada
;
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H46 N8 O14 Yb2'
_chemical_formula_weight         1208.93

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

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

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

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

_cell_length_a                   10.4586(16)
_cell_length_b                   10.5142(16)
_cell_length_c                   11.4718(17)
_cell_angle_alpha                66.542(3)
_cell_angle_beta                 65.408(3)
_cell_angle_gamma                79.755(3)
_cell_volume                     1052.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.31
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_F_000             594
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.496
_shelx_estimated_absorpt_T_min   0.221
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26830
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5220
_reflns_number_gt                5064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+0.5092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00343(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5220
_refine_ls_number_parameters     296
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0115
_refine_ls_wR_factor_ref         0.0299
_refine_ls_wR_factor_gt          0.0297
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.3037(3) 0.5970(3) 0.9703(2) 0.0465(5) Uani 1 1 d . . . . .
H1A H 0.398043 0.595516 0.900654 0.070 Uiso 1 1 calc R U . . .
H1B H 0.297573 0.524404 1.058543 0.070 Uiso 1 1 calc R U . . .
H1C H 0.285221 0.687646 0.980022 0.070 Uiso 1 1 calc R U . . .
C2 C 0.17917(18) 0.68422(18) 0.82364(17) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.04440(19) 0.7371(2) 0.8464(2) 0.0307(4) Uani 1 1 d . . . . .
H3 H -0.028764 0.696456 0.933118 0.037 Uiso 1 1 calc R U . . .
C4 C 0.01308(19) 0.8494(2) 0.7444(2) 0.0320(4) Uani 1 1 d . . . . .
H4 H -0.080670 0.883907 0.760945 0.038 Uiso 1 1 calc R U . . .
C5 C 0.11928(19) 0.90906(18) 0.6204(2) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.099849 0.988825 0.552517 0.034 Uiso 1 1 calc R U . . .
C6 C 0.28939(17) 0.73523(16) 0.69227(17) 0.0211(3) Uani 1 1 d . . . . .
C7 C 0.25720(18) 0.85356(17) 0.59226(17) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.36292(19) 0.92215(16) 0.45878(18) 0.0237(3) Uani 1 1 d . . . . .
H8 H 0.336807 1.009601 0.404686 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5708(2) 0.97320(18) 0.26567(18) 0.0287(4) Uani 1 1 d . . . . .
H9A H 0.558212 1.069573 0.263525 0.034 Uiso 1 1 calc R U . . .
H9B H 0.536876 0.969099 0.198534 0.034 Uiso 1 1 calc R U . . .
C10 C 0.72450(19) 0.93257(17) 0.22658(17) 0.0259(3) Uani 1 1 d . . . . .
H10A H 0.777495 0.985343 0.128124 0.031 Uiso 1 1 calc R U . . .
H10B H 0.763645 0.953859 0.281789 0.031 Uiso 1 1 calc R U . . .
C11 C 0.88480(18) 0.73346(18) 0.21500(17) 0.0254(3) Uani 1 1 d . . . . .
H11A H 0.928620 0.751469 0.268501 0.030 Uiso 1 1 calc R U . . .
H11B H 0.939088 0.782407 0.115934 0.030 Uiso 1 1 calc R U . . .
C12 C 0.88481(19) 0.57954(19) 0.24652(17) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.847835 0.562303 0.187559 0.033 Uiso 1 1 calc R U . . .
H12B H 0.981909 0.541459 0.227863 0.033 Uiso 1 1 calc R U . . .
C13 C 0.83640(16) 0.39230(17) 0.45525(17) 0.0216(3) Uani 1 1 d . . . . .
H13 H 0.920306 0.354299 0.404676 0.026 Uiso 1 1 calc R U . . .
C14 C 0.76250(17) 0.30997(16) 0.60013(16) 0.0196(3) Uani 1 1 d . . . . .
C15 C 0.61757(16) 0.32847(15) 0.66979(16) 0.0169(3) Uani 1 1 d . . . . .
C16 C 0.84195(19) 0.21426(18) 0.66958(19) 0.0259(3) Uani 1 1 d . . . . .
H16 H 0.938131 0.198386 0.620080 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7821(2) 0.14296(19) 0.80879(19) 0.0301(4) Uani 1 1 d . . . . .
H17 H 0.836630 0.078241 0.855625 0.036 Uiso 1 1 calc R U . . .
C18 C 0.64090(19) 0.16627(18) 0.88082(18) 0.0266(3) Uani 1 1 d . . . . .
H18 H 0.600076 0.118913 0.977526 0.032 Uiso 1 1 calc R U . . .
C19 C 0.55958(17) 0.25721(16) 0.81358(16) 0.0201(3) Uani 1 1 d . . . . .
C20 C 0.3659(2) 0.2458(2) 1.02347(18) 0.0345(4) Uani 1 1 d . . . . .
H20A H 0.429066 0.277836 1.049352 0.052 Uiso 1 1 calc R U . . .
H20B H 0.358918 0.144659 1.066669 0.052 Uiso 1 1 calc R U . . .
H20C H 0.272397 0.287952 1.054576 0.052 Uiso 1 1 calc R U . . .
N1 N 0.48811(15) 0.87857(14) 0.40482(14) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.73759(15) 0.78296(14) 0.25266(14) 0.0210(3) Uani 1 1 d D . . . .
N3 N 0.79576(14) 0.51183(14) 0.39213(14) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.74537(15) 0.68928(15) 0.62278(15) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.20213(14) 0.57275(13) 0.92887(13) 0.0304(3) Uani 1 1 d . . . . .
O2 O 0.41333(13) 0.67502(12) 0.66642(12) 0.0243(2) Uani 1 1 d . . . . .
O3 O 0.53614(11) 0.41226(11) 0.60419(11) 0.0168(2) Uani 1 1 d . . . . .
O4 O 0.41989(12) 0.28517(13) 0.87791(12) 0.0259(2) Uani 1 1 d . . . . .
O5 O 0.68755(14) 0.57473(13) 0.67025(13) 0.0299(3) Uani 1 1 d . . . . .
O6 O 0.73975(14) 0.77420(13) 0.50822(13) 0.0297(3) Uani 1 1 d . . . . .
O7 O 0.80354(18) 0.71971(17) 0.68021(16) 0.0452(4) Uani 1 1 d . . . . .
Yb1 Yb 0.58573(2) 0.64451(2) 0.49315(2) 0.01507(3) Uani 1 1 d . . . . .
H2 H 0.706(2) 0.764(2) 0.2036(19) 0.025(5) Uiso 1 1 d 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
C1 O1 1.425(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.377(3) . ?
C2 O1 1.380(2) . ?
C2 C6 1.421(2) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.410(2) . ?
C5 H5 0.9500 . ?
C6 O2 1.306(2) . ?
C6 C7 1.419(2) . ?
C7 C8 1.443(2) . ?
C8 N1 1.283(2) . ?
C8 H8 0.9500 . ?
C9 N1 1.476(2) . ?
C9 C10 1.509(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.472(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.472(2) . ?
C11 C12 1.511(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.469(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.275(2) . ?
C13 C14 1.460(2) . ?
C13 H13 0.9500 . ?
C14 C16 1.398(2) . ?
C14 C15 1.409(2) . ?
C15 O3 1.3441(18) . ?
C15 C19 1.412(2) . ?
C15 Yb1 3.1727(15) . ?
C16 C17 1.373(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(2) . ?
C18 H18 0.9500 . ?
C19 O4 1.374(2) . ?
C20 O4 1.424(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N1 Yb1 2.4713(14) . ?
N2 Yb1 2.4962(14) . ?
N2 H2 0.856(15) . ?
N3 Yb1 2.4885(14) . ?
N4 O7 1.2154(19) . ?
N4 O5 1.2553(19) . ?
N4 O6 1.2802(19) . ?
N4 Yb1 2.8503(14) . ?
O2 Yb1 2.1503(12) . ?
O3 Yb1 2.2833(11) 2_666 ?
O3 Yb1 2.2976(11) . ?
O5 Yb1 2.4771(13) . ?
O6 Yb1 2.3843(12) . ?
Yb1 Yb1 3.7146(5) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 118.10(16) . . ?
C3 C2 C6 121.06(17) . . ?
O1 C2 C6 120.65(15) . . ?
C2 C3 C4 121.31(17) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.11(17) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C7 120.79(17) . . ?
C4 C5 H5 119.6 . . ?
C7 C5 H5 119.6 . . ?
O2 C6 C7 122.43(15) . . ?
O2 C6 C2 121.04(15) . . ?
C7 C6 C2 116.54(15) . . ?
C5 C7 C6 120.77(16) . . ?
C5 C7 C8 117.32(16) . . ?
C6 C7 C8 121.90(15) . . ?
N1 C8 C7 127.44(15) . . ?
N1 C8 H8 116.3 . . ?
C7 C8 H8 116.3 . . ?
N1 C9 C10 110.08(14) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 108.44(14) . . ?
N2 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N2 C11 C12 107.75(14) . . ?
N2 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N3 C12 C11 108.52(13) . . ?
N3 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 C14 124.34(15) . . ?
N3 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C16 C14 C15 120.63(15) . . ?
C16 C14 C13 117.48(15) . . ?
C15 C14 C13 121.86(14) . . ?
O3 C15 C14 122.14(14) . . ?
O3 C15 C19 120.31(14) . . ?
C14 C15 C19 117.54(14) . . ?
O3 C15 Yb1 39.37(6) . . ?
C14 C15 Yb1 98.91(10) . . ?
C19 C15 Yb1 129.91(10) . . ?
C17 C16 C14 120.54(16) . . ?
C17 C16 H16 119.7 . . ?
C14 C16 H16 119.7 . . ?
C16 C17 C18 119.50(16) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.86(16) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O4 C19 C18 124.00(15) . . ?
O4 C19 C15 115.32(13) . . ?
C18 C19 C15 120.68(15) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 N1 C9 114.30(14) . . ?
C8 N1 Yb1 126.64(11) . . ?
C9 N1 Yb1 118.30(11) . . ?
C10 N2 C11 112.59(13) . . ?
C10 N2 Yb1 111.82(10) . . ?
C11 N2 Yb1 112.37(10) . . ?
C10 N2 H2 110.3(14) . . ?
C11 N2 H2 105.7(14) . . ?
Yb1 N2 H2 103.5(14) . . ?
C13 N3 C12 116.53(14) . . ?
C13 N3 Yb1 126.46(11) . . ?
C12 N3 Yb1 116.98(10) . . ?
O7 N4 O5 123.12(15) . . ?
O7 N4 O6 121.14(15) . . ?
O5 N4 O6 115.74(13) . . ?
O7 N4 Yb1 173.10(13) . . ?
O5 N4 Yb1 60.13(8) . . ?
O6 N4 Yb1 56.03(7) . . ?
C2 O1 C1 114.05(15) . . ?
C6 O2 Yb1 138.29(10) . . ?
C15 O3 Yb1 127.61(9) . 2_666 ?
C15 O3 Yb1 118.85(9) . . ?
Yb1 O3 Yb1 108.37(4) 2_666 . ?
C19 O4 C20 117.38(13) . . ?
N4 O5 Yb1 93.80(9) . . ?
N4 O6 Yb1 97.53(9) . . ?
O2 Yb1 O3 99.68(4) . 2_666 ?
O2 Yb1 O3 86.72(4) . . ?
O3 Yb1 O3 71.63(4) 2_666 . ?
O2 Yb1 O6 91.84(5) . . ?
O3 Yb1 O6 157.44(4) 2_666 . ?
O3 Yb1 O6 128.77(4) . . ?
O2 Yb1 N1 73.58(4) . . ?
O3 Yb1 N1 83.15(4) 2_666 . ?
O3 Yb1 N1 144.87(4) . . ?
O6 Yb1 N1 81.61(5) . . ?
O2 Yb1 O5 76.82(5) . . ?
O3 Yb1 O5 149.31(4) 2_666 . ?
O3 Yb1 O5 77.71(4) . . ?
O6 Yb1 O5 52.38(4) . . ?
N1 Yb1 O5 123.49(4) . . ?
O2 Yb1 N3 151.54(4) . . ?
O3 Yb1 N3 91.01(4) 2_666 . ?
O3 Yb1 N3 71.66(4) . . ?
O6 Yb1 N3 87.83(5) . . ?
N1 Yb1 N3 134.27(5) . . ?
O5 Yb1 N3 80.56(5) . . ?
O2 Yb1 N2 139.36(5) . . ?
O3 Yb1 N2 85.75(4) 2_666 . ?
O3 Yb1 N2 132.30(4) . . ?
O6 Yb1 N2 73.04(4) . . ?
N1 Yb1 N2 67.11(5) . . ?
O5 Yb1 N2 117.03(5) . . ?
N3 Yb1 N2 67.25(5) . . ?
O2 Yb1 N4 81.86(5) . . ?
O3 Yb1 N4 174.75(4) 2_666 . ?
O3 Yb1 N4 103.54(4) . . ?
O6 Yb1 N4 26.44(4) . . ?
N1 Yb1 N4 102.10(4) . . ?
O5 Yb1 N4 26.07(4) . . ?
N3 Yb1 N4 85.40(4) . . ?
N2 Yb1 N4 96.37(4) . . ?
O2 Yb1 C15 91.42(4) . . ?
O3 Yb1 C15 91.74(4) 2_666 . ?
O3 Yb1 C15 21.78(4) . . ?
O6 Yb1 C15 107.40(4) . . ?
N1 Yb1 C15 162.99(4) . . ?
O5 Yb1 C15 58.24(4) . . ?
N3 Yb1 C15 61.75(4) . . ?
N2 Yb1 C15 128.88(4) . . ?
N4 Yb1 C15 83.19(4) . . ?
O2 Yb1 Yb1 93.90(3) . 2_666 ?
O3 Yb1 Yb1 35.95(3) 2_666 2_666 ?
O3 Yb1 Yb1 35.69(3) . 2_666 ?
O6 Yb1 Yb1 162.75(3) . 2_666 ?
N1 Yb1 Yb1 115.63(3) . 2_666 ?
O5 Yb1 Yb1 113.39(3) . 2_666 ?
N3 Yb1 Yb1 79.41(3) . 2_666 ?
N2 Yb1 Yb1 111.76(3) . 2_666 ?
N4 Yb1 Yb1 139.19(3) . 2_666 ?
C15 Yb1 Yb1 56.24(3) . 2_666 ?

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
O1 C2 C3 C4 -179.69(16) . . . . ?
C6 C2 C3 C4 -4.8(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C7 3.7(3) . . . . ?
C3 C2 C6 O2 -172.31(16) . . . . ?
O1 C2 C6 O2 2.5(2) . . . . ?
C3 C2 C6 C7 7.6(2) . . . . ?
O1 C2 C6 C7 -177.62(14) . . . . ?
C4 C5 C7 C6 -0.6(3) . . . . ?
C4 C5 C7 C8 179.67(16) . . . . ?
O2 C6 C7 C5 174.91(15) . . . . ?
C2 C6 C7 C5 -5.0(2) . . . . ?
O2 C6 C7 C8 -5.3(2) . . . . ?
C2 C6 C7 C8 174.80(15) . . . . ?
C5 C7 C8 N1 -169.12(16) . . . . ?
C6 C7 C8 N1 11.1(3) . . . . ?
N1 C9 C10 N2 50.03(18) . . . . ?
N2 C11 C12 N3 -56.12(18) . . . . ?
N3 C13 C14 C16 -153.84(16) . . . . ?
N3 C13 C14 C15 24.1(2) . . . . ?
C16 C14 C15 O3 -175.18(14) . . . . ?
C13 C14 C15 O3 7.0(2) . . . . ?
C16 C14 C15 C19 6.0(2) . . . . ?
C13 C14 C15 C19 -171.85(14) . . . . ?
C16 C14 C15 Yb1 150.48(13) . . . . ?
C13 C14 C15 Yb1 -27.35(16) . . . . ?
C15 C14 C16 C17 -4.2(3) . . . . ?
C13 C14 C16 C17 173.76(16) . . . . ?
C14 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 1.7(3) . . . . ?
C17 C18 C19 O4 179.99(16) . . . . ?
C17 C18 C19 C15 0.3(3) . . . . ?
O3 C15 C19 O4 -2.7(2) . . . . ?
C14 C15 C19 O4 176.20(13) . . . . ?
Yb1 C15 C19 O4 44.61(19) . . . . ?
O3 C15 C19 C18 177.08(14) . . . . ?
C14 C15 C19 C18 -4.1(2) . . . . ?
Yb1 C15 C19 C18 -135.65(14) . . . . ?
C7 C8 N1 C9 179.77(16) . . . . ?
C7 C8 N1 Yb1 10.0(2) . . . . ?
C10 C9 N1 C8 165.38(15) . . . . ?
C10 C9 N1 Yb1 -23.94(18) . . . . ?
C9 C10 N2 C11 178.89(14) . . . . ?
C9 C10 N2 Yb1 -53.47(15) . . . . ?
C12 C11 N2 C10 179.86(13) . . . . ?
C12 C11 N2 Yb1 52.50(15) . . . . ?
C14 C13 N3 C12 179.39(15) . . . . ?
C14 C13 N3 Yb1 1.7(2) . . . . ?
C11 C12 N3 C13 -143.64(15) . . . . ?
C11 C12 N3 Yb1 34.32(17) . . . . ?
C3 C2 O1 C1 -122.35(19) . . . . ?
C6 C2 O1 C1 62.7(2) . . . . ?
C7 C6 O2 Yb1 -29.4(2) . . . . ?
C2 C6 O2 Yb1 150.52(13) . . . . ?
C14 C15 O3 Yb1 90.00(16) . . . 2_666 ?
C19 C15 O3 Yb1 -91.19(16) . . . 2_666 ?
Yb1 C15 O3 Yb1 151.48(15) . . . 2_666 ?
C14 C15 O3 Yb1 -61.48(17) . . . . ?
C19 C15 O3 Yb1 117.33(13) . . . . ?
C18 C19 O4 C20 16.2(2) . . . . ?
C15 C19 O4 C20 -164.12(15) . . . . ?
O7 N4 O5 Yb1 172.86(16) . . . . ?
O6 N4 O5 Yb1 -7.14(15) . . . . ?
O7 N4 O6 Yb1 -172.54(15) . . . . ?
O5 N4 O6 Yb1 7.47(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O4 0.856(15) 2.127(15) 2.9660(18) 166.3(19) 2_666 yes
C12 H12A O1 0.99 2.54 3.470(2) 157.4 2_666 yes
C10 H10B O6 0.99 2.47 3.048(2) 116.9 . yes
C1 H1A O2 0.98 2.42 2.978(3) 115.8 . yes
C1 H1A O2 0.98 2.42 2.978(3) 115.8 . yes
C10 H10B O6 0.99 2.47 3.048(2) 116.9 . yes
C12 H12A O1 0.99 2.54 3.470(2) 157.4 2_666 yes
N2 H2 O4 0.856(15) 2.127(15) 2.9660(18) 166.3(19) 2_666 yes

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.060


_exptl_crystal_preparation       'Magnetic properties,Luminescent'
