# 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_D-1
_database_code_depnum_ccdc_archive 'CCDC 2290257'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H35 F9 N3 O6 Yb'
_chemical_formula_sum            'C46 H35 F9 N3 O6 Yb'
_chemical_formula_weight         1069.81

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.1341(9)
_cell_length_b                   19.8579(13)
_cell_length_c                   11.3131(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.212(7)
_cell_angle_gamma                90
_cell_volume                     2267.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3904
_cell_measurement_theta_min      3.4740
_cell_measurement_theta_max      24.1410

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.150
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10216
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.825
_reflns_number_total             6678
_reflns_number_gt                5324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_max     0.640
_reflns_Friedel_fraction_full    0.640

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0017P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6678
_refine_ls_number_parameters     588
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.32849(4) 0.14922(4) 0.84773(3) 0.04627(13) Uani 1 1 d . . . . .
N2 N 0.1402(8) 0.1526(9) 0.9801(6) 0.057(2) Uani 1 1 d . . . . .
O5 O 0.2943(12) 0.0446(5) 0.9213(9) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.4414(7) 0.1578(7) 1.0305(5) 0.060(2) Uani 1 1 d . . . . .
C40 C 0.3495(16) 0.0148(8) 0.6815(13) 0.056(5) Uani 1 1 d . . . . .
O1 O 0.3108(10) 0.2594(5) 0.8915(8) 0.047(3) Uani 1 1 d . . . . .
O6 O 0.3861(8) 0.0734(4) 0.7083(7) 0.057(2) Uani 1 1 d . . . . .
C41 C 0.3609(14) -0.0039(7) 0.5537(14) 0.062(4) Uani 1 1 d . . . . .
C39 C 0.2903(15) -0.0290(7) 0.7607(16) 0.069(5) Uani 1 1 d . . . . .
H39 H 0.2657 -0.0723 0.7360 0.083 Uiso 1 1 calc R U . . .
F9 F 0.2902(16) -0.0901(7) 1.0218(13) 0.164(6) Uani 1 1 d . . . . .
O4 O 0.5386(7) 0.1770(3) 0.8158(6) 0.058(2) Uani 1 1 d . . . . .
C42 C 0.3533(16) -0.0684(9) 0.5112(18) 0.093(6) Uani 1 1 d . . . . .
H42 H 0.3484 -0.1037 0.5646 0.111 Uiso 1 1 calc R U . . .
C46 C 0.3725(17) 0.0487(10) 0.4719(18) 0.084(6) Uani 1 1 d . . . . .
H46 H 0.3813 0.0933 0.4969 0.100 Uiso 1 1 calc R U . . .
C7 C -0.1244(15) 0.0560(8) 0.6510(13) 0.053(4) Uani 1 1 d . . . . .
N1 N 0.1049(8) 0.1198(3) 0.7524(7) 0.046(2) Uani 1 1 d . . . . .
C6 C -0.1082(12) 0.0710(6) 0.7719(11) 0.062(3) Uani 1 1 d . . . . .
H6 H -0.1740 0.0594 0.8203 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6309(12) 0.2092(5) 0.8729(10) 0.052(3) Uani 1 1 d . . . . .
C36 C 0.7324(13) 0.2249(6) 0.6846(12) 0.070(4) Uani 1 1 d . . . . .
H36 H 0.6581 0.2032 0.6483 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0049(11) 0.1029(5) 0.8196(9) 0.043(3) Uani 1 1 d . . . . .
C31 C 0.7403(13) 0.2359(5) 0.8041(12) 0.064(3) Uani 1 1 d . . . . .
N3 N -0.0553(11) 0.1350(9) 1.1349(9) 0.098(5) Uani 1 1 d . . . . .
C3 C -0.0684(12) 0.1135(6) 1.0233(11) 0.079(4) Uani 1 1 d . . . . .
H3 H -0.1451 0.0905 0.9960 0.095 Uiso 1 1 calc R U . . .
C4 C 0.0285(11) 0.1241(5) 0.9461(9) 0.052(3) Uani 1 1 d . . . . .
C11 C -0.2263(12) 0.0112(6) 0.4599(11) 0.075(4) Uani 1 1 d . . . . .
H11 H -0.3009 -0.0112 0.4146 0.090 Uiso 1 1 calc R U . . .
C10 C -0.2420(13) 0.0207(7) 0.5905(12) 0.079(4) Uani 1 1 d . . . . .
H10A H -0.3212 0.0469 0.5997 0.095 Uiso 1 1 calc R U . . .
H10B H -0.2523 -0.0228 0.6273 0.095 Uiso 1 1 calc R U . . .
O2 O 0.3056(8) 0.2064(4) 0.6742(6) 0.054(2) Uani 1 1 d . . . . .
C13 C -0.0449(11) 0.0594(6) 0.4527(10) 0.061(3) Uani 1 1 d . . . . .
H13 H 0.0234 0.0751 0.4032 0.073 Uiso 1 1 calc R U . . .
C9 C 0.0881(10) 0.1061(4) 0.6352(9) 0.043(3) Uani 1 1 d . . . . .
H9 H 0.1557 0.1179 0.5890 0.052 Uiso 1 1 calc R U . . .
F4 F 0.4519(12) 0.2374(6) 1.2303(7) 0.157(5) Uani 1 1 d . . . . .
C8 C -0.0219(11) 0.0760(5) 0.5802(9) 0.049(3) Uani 1 1 d . . . . .
F5 F 0.5715(10) 0.1554(9) 1.2580(6) 0.160(4) Uani 1 1 d . . . . .
C28 C 0.5394(14) 0.1941(6) 1.0625(10) 0.061(3) Uani 1 1 d . . . . .
C29 C 0.6286(12) 0.2232(6) 0.9955(11) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.6901 0.2533 1.0314 0.080 Uiso 1 1 calc R U . . .
C12 C -0.1867(12) 0.0793(7) 0.4100(10) 0.078(4) Uani 1 1 d . . . . .
H12A H -0.2035 0.0833 0.3245 0.094 Uiso 1 1 calc R U . . .
H12B H -0.2198 0.1180 0.4504 0.094 Uiso 1 1 calc R U . . .
C2 C 0.0559(14) 0.1657(9) 1.1691(10) 0.091(7) Uani 1 1 d . . . . .
H2 H 0.0687 0.1819 1.2465 0.109 Uiso 1 1 calc R U . . .
C1 C 0.1544(13) 0.1749(5) 1.0950(10) 0.080(4) Uani 1 1 d . . . . .
H1 H 0.2322 0.1966 1.1234 0.096 Uiso 1 1 calc R U . . .
F6 F 0.6535(12) 0.2468(6) 1.2314(8) 0.180(5) Uani 1 1 d . . . . .
C15 C -0.0258(14) -0.0688(5) 0.5192(12) 0.093(5) Uani 1 1 d . . . . .
H15A H -0.0731 -0.1104 0.5055 0.139 Uiso 1 1 calc R U . . .
H15B H -0.0313 -0.0547 0.5998 0.139 Uiso 1 1 calc R U . . .
H15C H 0.0654 -0.0752 0.5053 0.139 Uiso 1 1 calc R U . . .
C32 C 0.8523(13) 0.2668(6) 0.8586(14) 0.082(4) Uani 1 1 d . . . . .
H32 H 0.8607 0.2738 0.9402 0.098 Uiso 1 1 calc R U . . .
C14 C -0.0865(13) -0.0155(6) 0.4358(11) 0.070(4) Uani 1 1 d . . . . .
C27 C 0.5586(18) 0.2081(8) 1.1960(13) 0.087(4) Uani 1 1 d . . . . .
C16 C -0.0779(13) -0.0390(6) 0.3074(11) 0.095(5) Uani 1 1 d . . . . .
H16A H 0.0134 -0.0426 0.2920 0.143 Uiso 1 1 calc R U . . .
H16B H -0.1218 -0.0070 0.2538 0.143 Uiso 1 1 calc R U . . .
H16C H -0.1200 -0.0821 0.2963 0.143 Uiso 1 1 calc R U . . .
C34 C 0.9433(18) 0.2764(8) 0.672(2) 0.105(7) Uani 1 1 d . . . . .
H34 H 1.0118 0.2901 0.6277 0.126 Uiso 1 1 calc R U . . .
C23 C 0.3350(12) 0.3154(6) 0.8477(11) 0.041(3) Uani 1 1 d . . . . .
C35 C 0.831(2) 0.2449(8) 0.616(2) 0.102(8) Uani 1 1 d . . . . .
H35 H 0.8235 0.2376 0.5341 0.122 Uiso 1 1 calc R U . . .
C33 C 0.9513(17) 0.2869(8) 0.7903(19) 0.106(6) Uani 1 1 d . . . . .
H33 H 1.0258 0.3083 0.8269 0.127 Uiso 1 1 calc R U . . .
C38 C 0.2690(15) -0.0086(8) 0.8724(15) 0.069(5) Uani 1 1 d . . . . .
F2 F 0.2365(12) 0.2537(5) 0.4529(6) 0.147(4) Uani 1 1 d . . . . .
F1 F 0.4417(12) 0.2478(7) 0.4790(8) 0.148(6) Uani 1 1 d . . . . .
C26 C 0.336(2) 0.2787(8) 0.5139(13) 0.070(5) Uani 1 1 d . . . . .
C24 C 0.3475(15) 0.3204(6) 0.7240(11) 0.051(4) Uani 1 1 d . . . . .
H24 H 0.3688 0.3623 0.6942 0.061 Uiso 1 1 calc R U . . .
C45 C 0.3704(17) 0.0321(10) 0.3551(15) 0.121(6) Uani 1 1 d . . . . .
H45 H 0.3765 0.0663 0.2997 0.145 Uiso 1 1 calc R U . . .
C44 C 0.360(2) -0.0320(14) 0.3169(17) 0.146(10) Uani 1 1 d . . . . .
H44 H 0.3573 -0.0411 0.2361 0.175 Uiso 1 1 calc R U . . .
C22 C 0.3485(11) 0.3763(5) 0.9222(10) 0.049(3) Uani 1 1 d . . . . .
C25 C 0.3305(14) 0.2681(7) 0.6456(12) 0.043(4) Uani 1 1 d . . . . .
C43 C 0.3527(19) -0.0826(11) 0.393(2) 0.142(9) Uani 1 1 d . . . . .
H43 H 0.3475 -0.1269 0.3666 0.170 Uiso 1 1 calc R U . . .
C20 C 0.4008(13) 0.4926(6) 0.9602(14) 0.083(4) Uani 1 1 d . . . . .
H20 H 0.4244 0.5344 0.9315 0.099 Uiso 1 1 calc R U . . .
F8 F 0.1569(12) -0.1153(5) 0.8865(8) 0.177(5) Uani 1 1 d . . . . .
C19 C 0.3845(13) 0.4846(8) 1.0760(14) 0.085(4) Uani 1 1 d . . . . .
H19 H 0.3978 0.5209 1.1277 0.101 Uiso 1 1 calc R U . . .
C18 C 0.3492(16) 0.4244(8) 1.1175(12) 0.104(5) Uani 1 1 d . . . . .
H18 H 0.3345 0.4194 1.1970 0.124 Uiso 1 1 calc R U . . .
C21 C 0.3820(11) 0.4381(5) 0.8837(10) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.3928 0.4441 0.8037 0.074 Uiso 1 1 calc R U . . .
F7 F 0.1171(13) -0.0403(5) 1.0019(13) 0.209(7) Uani 1 1 d . . . . .
F3 F 0.3482(14) 0.3400(5) 0.4815(8) 0.130(5) Uani 1 1 d . . . . .
C37 C 0.2058(17) -0.0634(7) 0.9433(15) 0.079(4) Uani 1 1 d . . . . .
C17 C 0.335(2) 0.3702(9) 1.0414(15) 0.103(7) Uani 1 1 d . . . . .
H17 H 0.3152 0.3282 1.0716 0.123 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
Yb1 O1 2.255(10) . ?
Yb1 O4 2.260(7) . ?
Yb1 O2 2.262(7) . ?
Yb1 O5 2.276(9) . ?
Yb1 O3 2.277(6) . ?
Yb1 O6 2.295(7) . ?
Yb1 N1 2.489(8) . ?
Yb1 N2 2.531(7) . ?
N2 C4 1.292(13) . ?
N2 C1 1.368(13) . ?
O5 C38 1.210(17) . ?
O3 C28 1.253(14) . ?
C40 O6 1.250(17) . ?
C40 C39 1.421(19) . ?
C40 C41 1.507(19) . ?
O1 C23 1.251(15) . ?
C41 C42 1.37(2) . ?
C41 C46 1.41(2) . ?
C39 C38 1.36(2) . ?
C39 H39 0.9300 . ?
F9 C37 1.290(18) . ?
O4 C30 1.262(11) . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C46 C45 1.36(2) . ?
C46 H46 0.9300 . ?
C7 C6 1.395(18) . ?
C7 C8 1.424(18) . ?
C7 C10 1.494(18) . ?
N1 C9 1.348(11) . ?
N1 C5 1.364(12) . ?
C6 C5 1.376(14) . ?
C6 H6 0.9300 . ?
C30 C29 1.416(14) . ?
C30 C31 1.508(15) . ?
C36 C31 1.365(15) . ?
C36 C35 1.38(2) . ?
C36 H36 0.9300 . ?
C5 C4 1.490(13) . ?
C31 C32 1.385(16) . ?
N3 C2 1.308(17) . ?
N3 C3 1.328(13) . ?
C3 C4 1.389(14) . ?
C3 H3 0.9300 . ?
C11 C10 1.512(17) . ?
C11 C12 1.532(15) . ?
C11 C14 1.560(16) . ?
C11 H11 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O2 C25 1.298(15) . ?
C13 C8 1.478(13) . ?
C13 C12 1.525(14) . ?
C13 C14 1.553(14) . ?
C13 H13 0.9800 . ?
C9 C8 1.364(12) . ?
C9 H9 0.9300 . ?
F4 C27 1.317(17) . ?
F5 C27 1.26(2) . ?
C28 C29 1.360(15) . ?
C28 C27 1.531(16) . ?
C29 H29 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 C1 1.373(15) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
F6 C27 1.268(16) . ?
C15 C14 1.512(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C32 C33 1.379(19) . ?
C32 H32 0.9300 . ?
C14 C16 1.535(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C34 C33 1.36(2) . ?
C34 C35 1.40(2) . ?
C34 H34 0.9300 . ?
C23 C24 1.420(16) . ?
C23 C22 1.472(16) . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C38 C37 1.53(2) . ?
F2 C26 1.269(18) . ?
F1 C26 1.33(2) . ?
C26 F3 1.279(17) . ?
C26 C25 1.510(19) . ?
C24 C25 1.366(17) . ?
C24 H24 0.9300 . ?
C45 C44 1.35(2) . ?
C45 H45 0.9300 . ?
C44 C43 1.33(2) . ?
C44 H44 0.9300 . ?
C22 C21 1.355(13) . ?
C22 C17 1.373(19) . ?
C43 H43 0.9300 . ?
C20 C19 1.345(16) . ?
C20 C21 1.388(14) . ?
C20 H20 0.9300 . ?
F8 C37 1.290(15) . ?
C19 C18 1.344(17) . ?
C19 H19 0.9300 . ?
C18 C17 1.377(19) . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
F7 C37 1.251(16) . ?
C17 H17 0.9300 . ?

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 Yb1 O4 83.9(3) . . ?
O1 Yb1 O2 72.5(3) . . ?
O4 Yb1 O2 76.3(3) . . ?
O1 Yb1 O5 142.0(3) . . ?
O4 Yb1 O5 117.3(3) . . ?
O2 Yb1 O5 140.3(3) . . ?
O1 Yb1 O3 76.8(4) . . ?
O4 Yb1 O3 74.0(2) . . ?
O2 Yb1 O3 139.0(3) . . ?
O5 Yb1 O3 79.4(4) . . ?
O1 Yb1 O6 144.9(3) . . ?
O4 Yb1 O6 75.4(2) . . ?
O2 Yb1 O6 75.2(3) . . ?
O5 Yb1 O6 73.1(3) . . ?
O3 Yb1 O6 122.3(3) . . ?
O1 Yb1 N1 103.6(3) . . ?
O4 Yb1 N1 145.3(2) . . ?
O2 Yb1 N1 74.0(3) . . ?
O5 Yb1 N1 77.4(3) . . ?
O3 Yb1 N1 140.7(3) . . ?
O6 Yb1 N1 80.0(3) . . ?
O1 Yb1 N2 76.4(5) . . ?
O4 Yb1 N2 149.3(3) . . ?
O2 Yb1 N2 118.5(3) . . ?
O5 Yb1 N2 70.1(5) . . ?
O3 Yb1 N2 78.7(2) . . ?
O6 Yb1 N2 132.6(4) . . ?
N1 Yb1 N2 63.7(3) . . ?
C4 N2 C1 116.0(9) . . ?
C4 N2 Yb1 119.9(8) . . ?
C1 N2 Yb1 123.4(8) . . ?
C38 O5 Yb1 131.5(10) . . ?
C28 O3 Yb1 128.7(8) . . ?
O6 C40 C39 123.4(13) . . ?
O6 C40 C41 114.5(15) . . ?
C39 C40 C41 121.9(15) . . ?
C23 O1 Yb1 138.9(9) . . ?
C40 O6 Yb1 133.5(9) . . ?
C42 C41 C46 118.0(17) . . ?
C42 C41 C40 124.1(16) . . ?
C46 C41 C40 117.7(14) . . ?
C38 C39 C40 121.0(14) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C30 O4 Yb1 135.0(7) . . ?
C43 C42 C41 122(2) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C45 C46 C41 117.6(18) . . ?
C45 C46 H46 121.2 . . ?
C41 C46 H46 121.2 . . ?
C6 C7 C8 117.7(13) . . ?
C6 C7 C10 124.6(14) . . ?
C8 C7 C10 117.7(13) . . ?
C9 N1 C5 117.7(8) . . ?
C9 N1 Yb1 120.2(6) . . ?
C5 N1 Yb1 120.6(6) . . ?
C5 C6 C7 120.2(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
O4 C30 C29 121.6(11) . . ?
O4 C30 C31 117.3(10) . . ?
C29 C30 C31 121.0(11) . . ?
C31 C36 C35 122.1(15) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
N1 C5 C6 121.9(9) . . ?
N1 C5 C4 113.8(9) . . ?
C6 C5 C4 124.2(10) . . ?
C36 C31 C32 119.0(13) . . ?
C36 C31 C30 118.4(12) . . ?
C32 C31 C30 122.5(13) . . ?
C2 N3 C3 116.1(11) . . ?
N3 C3 C4 122.3(11) . . ?
N3 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
N2 C4 C3 122.0(10) . . ?
N2 C4 C5 118.0(10) . . ?
C3 C4 C5 120.0(10) . . ?
C10 C11 C12 107.7(10) . . ?
C10 C11 C14 113.0(10) . . ?
C12 C11 C14 87.8(10) . . ?
C10 C11 H11 115.0 . . ?
C12 C11 H11 115.0 . . ?
C14 C11 H11 115.0 . . ?
C7 C10 C11 110.9(12) . . ?
C7 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C25 O2 Yb1 133.1(8) . . ?
C8 C13 C12 108.2(10) . . ?
C8 C13 C14 110.5(10) . . ?
C12 C13 C14 88.4(9) . . ?
C8 C13 H13 115.5 . . ?
C12 C13 H13 115.5 . . ?
C14 C13 H13 115.5 . . ?
N1 C9 C8 124.2(10) . . ?
N1 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C9 C8 C7 118.2(11) . . ?
C9 C8 C13 126.3(11) . . ?
C7 C8 C13 115.4(10) . . ?
O3 C28 C29 129.3(11) . . ?
O3 C28 C27 114.6(12) . . ?
C29 C28 C27 116.2(12) . . ?
C28 C29 C30 122.2(11) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C13 C12 C11 85.8(9) . . ?
C13 C12 H12A 114.4 . . ?
C11 C12 H12A 114.4 . . ?
C13 C12 H12B 114.4 . . ?
C11 C12 H12B 114.4 . . ?
H12A C12 H12B 111.5 . . ?
N3 C2 C1 122.4(12) . . ?
N3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C1 C2 121.2(12) . . ?
N2 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C33 C32 C31 119.1(15) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C15 C14 C16 108.8(11) . . ?
C15 C14 C13 120.3(10) . . ?
C16 C14 C13 111.7(10) . . ?
C15 C14 C11 116.9(11) . . ?
C16 C14 C11 113.5(10) . . ?
C13 C14 C11 83.9(9) . . ?
F5 C27 F6 106.9(14) . . ?
F5 C27 F4 104.5(15) . . ?
F6 C27 F4 105.0(14) . . ?
F5 C27 C28 113.3(13) . . ?
F6 C27 C28 116.5(14) . . ?
F4 C27 C28 109.7(13) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 C34 C35 119.5(18) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
O1 C23 C24 119.4(11) . . ?
O1 C23 C22 120.9(11) . . ?
C24 C23 C22 119.7(11) . . ?
C36 C35 C34 118(2) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C34 C33 C32 122.0(18) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O5 C38 C39 129.7(16) . . ?
O5 C38 C37 117.6(15) . . ?
C39 C38 C37 112.7(14) . . ?
F2 C26 F3 108.1(16) . . ?
F2 C26 F1 106.2(14) . . ?
F3 C26 F1 104.6(16) . . ?
F2 C26 C25 112.6(15) . . ?
F3 C26 C25 115.4(12) . . ?
F1 C26 C25 109.3(15) . . ?
C25 C24 C23 124.7(13) . . ?
C25 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C44 C45 C46 122(2) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C43 C44 C45 121(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C21 C22 C17 116.4(12) . . ?
C21 C22 C23 124.9(10) . . ?
C17 C22 C23 118.5(12) . . ?
O2 C25 C24 124.9(13) . . ?
O2 C25 C26 113.8(12) . . ?
C24 C25 C26 121.4(13) . . ?
C44 C43 C42 119(2) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C19 C20 C21 119.5(12) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C18 C19 C20 120.3(13) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C18 C17 119.5(14) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C22 C21 C20 122.0(11) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
F7 C37 F9 104.4(16) . . ?
F7 C37 F8 107.1(15) . . ?
F9 C37 F8 102.4(12) . . ?
F7 C37 C38 112.0(13) . . ?
F9 C37 C38 111.9(14) . . ?
F8 C37 C38 117.9(14) . . ?
C22 C17 C18 122.1(16) . . ?
C22 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?

_refine_diff_density_max         0.949
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.078

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L-1
_database_code_depnum_ccdc_archive 'CCDC 2290258'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H35 F9 N3 O6 Yb'
_chemical_formula_sum            'C46 H35 F9 N3 O6 Yb'
_chemical_formula_weight         1069.81

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.1213(6)
_cell_length_b                   19.8331(10)
_cell_length_c                   11.3132(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.262(6)
_cell_angle_gamma                90
_cell_volume                     2261.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5324
_cell_measurement_theta_min      2.5800
_cell_measurement_theta_max      22.4720

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.155
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19253
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         29.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             9890
_reflns_number_gt                7030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.696
_reflns_Friedel_fraction_full    0.904

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(15)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9890
_refine_ls_number_parameters     588
_refine_ls_number_restraints     971
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6570(16) 0.4130(7) 1.0946(15) 0.068(3) Uani 1 1 d . U . . .
H1 H 0.7356 0.3917 1.1227 0.082 Uiso 1 1 calc R U . . .
C2 C 0.5577(17) 0.4209(8) 1.1682(15) 0.077(4) Uani 1 1 d . U . . .
H2 H 0.5692 0.4021 1.2438 0.092 Uiso 1 1 calc R U . . .
C3 C 0.4319(16) 0.4758(8) 1.0254(16) 0.072(3) Uani 1 1 d . U . . .
H3 H 0.3546 0.4991 1.0002 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5273(15) 0.4654(7) 0.9445(14) 0.063(3) Uani 1 1 d . U . . .
C5 C 0.5068(15) 0.4854(7) 0.8188(14) 0.060(2) Uani 1 1 d . U . . .
C6 C 0.3936(15) 0.5184(8) 0.7698(15) 0.065(2) Uani 1 1 d . U . . .
H6 H 0.3277 0.5314 0.8171 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3814(17) 0.5311(9) 0.6533(17) 0.066(2) Uani 1 1 d . U . . .
C8 C 0.4784(15) 0.5132(8) 0.5817(15) 0.063(2) Uani 1 1 d . U . . .
C9 C 0.5883(15) 0.4824(8) 0.6389(15) 0.063(2) Uani 1 1 d . U . . .
H9 H 0.6560 0.4703 0.5927 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2602(15) 0.5681(8) 0.5887(14) 0.069(3) Uani 1 1 d . U . . .
H10A H 0.1802 0.5427 0.5992 0.083 Uiso 1 1 calc R U . . .
H10B H 0.2513 0.6121 0.6243 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2737(16) 0.5762(8) 0.4591(15) 0.071(3) Uani 1 1 d . U . . .
H11 H 0.1983 0.5984 0.4143 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3155(15) 0.5094(8) 0.4069(17) 0.073(3) Uani 1 1 d . U . . .
H12A H 0.3004 0.5067 0.3211 0.087 Uiso 1 1 calc R U . . .
H12B H 0.2815 0.4698 0.4444 0.087 Uiso 1 1 calc R U . . .
C13 C 0.4590(15) 0.5287(8) 0.4534(15) 0.067(2) Uani 1 1 d . U . . .
H13 H 0.5293 0.5138 0.4053 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4119(15) 0.6052(8) 0.4365(15) 0.068(3) Uani 1 1 d . U . . .
C15 C 0.4738(17) 0.6564(9) 0.5190(18) 0.083(4) Uani 1 1 d . U . . .
H15A H 0.5666 0.6599 0.5083 0.125 Uiso 1 1 calc R U . . .
H15B H 0.4633 0.6433 0.5992 0.125 Uiso 1 1 calc R U . . .
H15C H 0.4318 0.6992 0.5029 0.125 Uiso 1 1 calc R U . . .
C16 C 0.4204(18) 0.6285(9) 0.3109(17) 0.087(4) Uani 1 1 d . U . . .
H16A H 0.3738 0.6704 0.2985 0.131 Uiso 1 1 calc R U . . .
H16B H 0.3811 0.5952 0.2569 0.131 Uiso 1 1 calc R U . . .
H16C H 0.5118 0.6346 0.2970 0.131 Uiso 1 1 calc R U . . .
C17 C 0.8739(19) 0.5412(10) 0.4713(15) 0.082(3) Uani 1 1 d D U . . .
H17 H 0.8853 0.4965 0.4951 0.099 Uiso 1 1 calc R U . . .
C18 C 0.8697(19) 0.5581(9) 0.3525(16) 0.090(3) Uani 1 1 d D U . . .
H18 H 0.8759 0.5236 0.2977 0.108 Uiso 1 1 calc R U . . .
C19 C 0.8568(18) 0.6230(8) 0.3110(17) 0.093(3) Uani 1 1 d D U . . .
H19 H 0.8496 0.6329 0.2303 0.111 Uiso 1 1 calc R U . . .
C20 C 0.8552(17) 0.6722(10) 0.3956(15) 0.090(3) Uani 1 1 d D U . . .
H20 H 0.8572 0.7172 0.3724 0.108 Uiso 1 1 calc R U . . .
C21 C 0.8507(19) 0.6572(9) 0.5145(16) 0.083(3) Uani 1 1 d D U . . .
H21 H 0.8407 0.6919 0.5682 0.100 Uiso 1 1 calc R U . . .
C22 C 0.8608(18) 0.5916(8) 0.5550(17) 0.076(3) Uani 1 1 d D U . . .
C23 C 0.848(2) 0.5722(11) 0.677(2) 0.074(3) Uani 1 1 d . U . . .
C24 C 0.7907(18) 0.6177(9) 0.7541(18) 0.074(3) Uani 1 1 d . U . . .
H24 H 0.7671 0.6607 0.7271 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7692(17) 0.6000(9) 0.8662(16) 0.068(3) Uani 1 1 d . U . . .
C26 C 0.706(2) 0.6540(10) 0.945(2) 0.094(4) Uani 1 1 d . U . . .
C27 C 1.0559(19) 0.3795(9) 1.1969(19) 0.080(4) Uani 1 1 d . U . . .
C28 C 1.0414(16) 0.3919(8) 1.0637(16) 0.069(3) Uani 1 1 d . U . . .
C29 C 1.1316(16) 0.3650(8) 0.9961(16) 0.070(3) Uani 1 1 d . U . . .
H29 H 1.1956 0.3362 1.0320 0.084 Uiso 1 1 calc R U . . .
C30 C 1.1333(16) 0.3786(8) 0.8746(17) 0.069(2) Uani 1 1 d . U . . .
C31 C 1.2394(16) 0.3536(8) 0.8065(17) 0.072(3) Uani 1 1 d . U . . .
C32 C 1.3497(15) 0.3199(8) 0.8617(17) 0.076(3) Uani 1 1 d . U . . .
H32 H 1.3546 0.3107 0.9426 0.091 Uiso 1 1 calc R U . . .
C33 C 1.4539(17) 0.2998(8) 0.7942(19) 0.080(3) Uani 1 1 d . U . . .
H33 H 1.5292 0.2787 0.8303 0.096 Uiso 1 1 calc R U . . .
C34 C 1.4417(18) 0.3117(9) 0.677(2) 0.081(3) Uani 1 1 d . U . . .
H34 H 1.5097 0.2981 0.6321 0.097 Uiso 1 1 calc R U . . .
C35 C 1.3362(18) 0.3422(8) 0.622(2) 0.078(3) Uani 1 1 d . U . . .
H35 H 1.3333 0.3501 0.5404 0.094 Uiso 1 1 calc R U . . .
C36 C 1.2313(17) 0.3625(8) 0.6825(18) 0.076(3) Uani 1 1 d . U . . .
H36 H 1.1563 0.3817 0.6424 0.092 Uiso 1 1 calc R U . . .
C37 C 0.8404(19) 0.3097(10) 0.5123(17) 0.070(4) Uani 1 1 d . U . . .
C38 C 0.8321(17) 0.3194(8) 0.6493(16) 0.057(3) Uani 1 1 d . U . . .
C39 C 0.8473(16) 0.2681(8) 0.7240(15) 0.060(3) Uani 1 1 d . U . . .
H39 H 0.8679 0.2263 0.6935 0.072 Uiso 1 1 calc R U . . .
C40 C 0.8347(15) 0.2726(8) 0.8451(15) 0.059(2) Uani 1 1 d . U . . .
C41 C 0.8509(15) 0.2114(6) 0.9211(13) 0.061(2) Uani 1 1 d D U . . .
C42 C 0.8847(16) 0.1491(6) 0.8800(14) 0.066(3) Uani 1 1 d D U . . .
H42 H 0.8967 0.1428 0.8002 0.080 Uiso 1 1 calc R U . . .
C43 C 0.9006(15) 0.0960(7) 0.9593(13) 0.069(3) Uani 1 1 d D U . . .
H43 H 0.9234 0.0538 0.9315 0.083 Uiso 1 1 calc R U . . .
C44 C 0.8839(15) 0.1035(7) 1.0768(13) 0.072(3) Uani 1 1 d D U . . .
H44 H 0.8935 0.0665 1.1274 0.086 Uiso 1 1 calc R U . . .
C45 C 0.8530(16) 0.1655(6) 1.1205(14) 0.076(3) Uani 1 1 d D U . . .
H45 H 0.8443 0.1720 1.2008 0.091 Uiso 1 1 calc R U . . .
C46 C 0.8354(18) 0.2177(8) 1.0402(13) 0.069(3) Uani 1 1 d D U . . .
H46 H 0.8116 0.2597 1.0682 0.083 Uiso 1 1 calc R U . . .
F1 F 0.6176(17) 0.6284(8) 1.0046(16) 0.160(5) Uani 1 1 d . U . . .
F2 F 0.6548(19) 0.7024(7) 0.8871(13) 0.181(8) Uani 1 1 d . . . . .
F3 F 0.7861(18) 0.6777(8) 1.0224(16) 0.178(8) Uani 1 1 d . . . . .
F4 F 0.9500(16) 0.3498(9) 1.2296(12) 0.155(6) Uani 1 1 d . . . . .
F5 F 1.0691(14) 0.4371(12) 1.2573(10) 0.162(5) Uani 1 1 d . . . . .
F6 F 1.1511(17) 0.3411(10) 1.2341(12) 0.190(8) Uani 1 1 d . . . . .
F7 F 0.9410(17) 0.3413(9) 0.4804(11) 0.154(7) Uani 1 1 d . . . . .
F8 F 0.7348(16) 0.3354(8) 0.4511(10) 0.145(6) Uani 1 1 d . . . . .
F9 F 0.8469(18) 0.2477(7) 0.4815(11) 0.136(6) Uani 1 1 d . . . . .
N1 N 0.6063(10) 0.4687(5) 0.7525(10) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.6421(9) 0.4356(10) 0.9829(9) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.4484(15) 0.4533(12) 1.1376(13) 0.100(6) Uani 1 1 d . . . . .
O1 O 0.8874(10) 0.5137(5) 0.7098(10) 0.061(3) Uani 1 1 d . U . . .
O2 O 0.7976(13) 0.5457(6) 0.9239(12) 0.056(3) Uani 1 1 d . . . . .
O3 O 0.9422(9) 0.4307(7) 1.0323(8) 0.061(3) Uani 1 1 d . . . . .
O4 O 1.0413(9) 0.4112(4) 0.8173(8) 0.054(2) Uani 1 1 d . U . . .
O5 O 0.8048(11) 0.3810(5) 0.6730(9) 0.061(3) Uani 1 1 d . . . . .
O6 O 0.8076(13) 0.3280(5) 0.8931(11) 0.049(3) Uani 1 1 d . . . . .
Yb1 Yb 0.82851(4) 0.43910(6) 0.84823(4) 0.04722(17) 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
C1 N2 1.336(18) . ?
C1 C2 1.37(2) . ?
C1 H1 0.9300 . ?
C2 N3 1.30(2) . ?
C2 H2 0.9300 . ?
C3 N3 1.34(2) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9300 . ?
C4 N2 1.340(17) . ?
C4 C5 1.47(2) . ?
C5 N1 1.351(18) . ?
C5 C6 1.39(2) . ?
C6 C7 1.34(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(2) . ?
C7 C10 1.55(2) . ?
C8 C9 1.38(2) . ?
C8 C13 1.48(2) . ?
C9 N1 1.310(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.49(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.53(2) . ?
C11 C14 1.55(2) . ?
C11 H11 0.9800 . ?
C12 C13 1.55(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.60(2) . ?
C13 H13 0.9800 . ?
C14 C15 1.48(2) . ?
C14 C16 1.50(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.382(12) . ?
C17 C22 1.391(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.45(3) . ?
C23 O1 1.27(2) . ?
C23 C24 1.42(3) . ?
C24 C25 1.35(2) . ?
C24 H24 0.9300 . ?
C25 O2 1.278(19) . ?
C25 C26 1.57(3) . ?
C26 F3 1.23(2) . ?
C26 F2 1.25(2) . ?
C26 F1 1.27(3) . ?
C27 F6 1.27(2) . ?
C27 F4 1.31(2) . ?
C27 F5 1.33(3) . ?
C27 C28 1.52(2) . ?
C28 O3 1.288(18) . ?
C28 C29 1.35(2) . ?
C29 C30 1.40(2) . ?
C29 H29 0.9300 . ?
C30 O4 1.263(17) . ?
C30 C31 1.46(2) . ?
C31 C32 1.40(2) . ?
C31 C36 1.41(2) . ?
C32 C33 1.41(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.35(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.33(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 F7 1.28(2) . ?
C37 F9 1.28(2) . ?
C37 F8 1.32(2) . ?
C37 C38 1.57(2) . ?
C38 O5 1.288(18) . ?
C38 C39 1.32(2) . ?
C39 C40 1.39(2) . ?
C39 H39 0.9300 . ?
C40 O6 1.27(2) . ?
C40 C41 1.49(2) . ?
C41 C42 1.374(11) . ?
C41 C46 1.377(12) . ?
C42 C43 1.383(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(12) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N1 Yb1 2.476(10) . ?
N2 Yb1 2.532(10) . ?
O1 Yb1 2.273(9) . ?
O2 Yb1 2.313(12) . ?
O3 Yb1 2.291(9) . ?
O4 Yb1 2.282(8) . ?
O5 Yb1 2.286(10) . ?
O6 Yb1 2.275(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 120.7(15) . . ?
N2 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
N3 C2 C1 123.2(16) . . ?
N3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
N3 C3 C4 122.3(15) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N2 C4 C3 118.7(14) . . ?
N2 C4 C5 118.2(13) . . ?
C3 C4 C5 123.0(14) . . ?
N1 C5 C6 121.5(15) . . ?
N1 C5 C4 115.1(13) . . ?
C6 C5 C4 123.4(14) . . ?
C7 C6 C5 118.7(16) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.7(16) . . ?
C6 C7 C10 123.4(16) . . ?
C8 C7 C10 114.9(15) . . ?
C7 C8 C9 115.3(16) . . ?
C7 C8 C13 119.1(14) . . ?
C9 C8 C13 125.6(15) . . ?
N1 C9 C8 125.9(15) . . ?
N1 C9 H9 117.1 . . ?
C8 C9 H9 117.1 . . ?
C11 C10 C7 111.9(14) . . ?
C11 C10 H10A 109.2 . . ?
C7 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C7 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 109.8(14) . . ?
C10 C11 C14 111.5(14) . . ?
C12 C11 C14 88.4(12) . . ?
C10 C11 H11 114.8 . . ?
C12 C11 H11 114.8 . . ?
C14 C11 H11 114.8 . . ?
C11 C12 C13 86.5(12) . . ?
C11 C12 H12A 114.2 . . ?
C13 C12 H12A 114.2 . . ?
C11 C12 H12B 114.2 . . ?
C13 C12 H12B 114.2 . . ?
H12A C12 H12B 111.4 . . ?
C8 C13 C12 108.6(14) . . ?
C8 C13 C14 109.0(14) . . ?
C12 C13 C14 86.2(11) . . ?
C8 C13 H13 116.4 . . ?
C12 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
C15 C14 C16 109.1(15) . . ?
C15 C14 C11 119.1(15) . . ?
C16 C14 C11 113.5(14) . . ?
C15 C14 C13 118.2(13) . . ?
C16 C14 C13 111.2(15) . . ?
C11 C14 C13 83.8(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.4(19) . . ?
C18 C17 H17 120.3 . . ?
C22 C17 H17 120.3 . . ?
C19 C18 C17 123.6(19) . . ?
C19 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C20 C19 C18 115.9(19) . . ?
C20 C19 H19 122.1 . . ?
C18 C19 H19 122.1 . . ?
C19 C20 C21 122.0(19) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 121.2(19) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 117.4(19) . . ?
C21 C22 C23 123.8(18) . . ?
C17 C22 C23 118.7(15) . . ?
O1 C23 C24 122.2(19) . . ?
O1 C23 C22 118.1(19) . . ?
C24 C23 C22 119.7(18) . . ?
C25 C24 C23 121.6(17) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
O2 C25 C24 130.5(17) . . ?
O2 C25 C26 111.6(17) . . ?
C24 C25 C26 117.9(16) . . ?
F3 C26 F2 107.2(19) . . ?
F3 C26 F1 103(2) . . ?
F2 C26 F1 108(2) . . ?
F3 C26 C25 112.6(18) . . ?
F2 C26 C25 113.1(19) . . ?
F1 C26 C25 111.8(17) . . ?
F6 C27 F4 104.6(18) . . ?
F6 C27 F5 107.8(18) . . ?
F4 C27 F5 106.7(19) . . ?
F6 C27 C28 115.3(17) . . ?
F4 C27 C28 110.3(16) . . ?
F5 C27 C28 111.5(16) . . ?
O3 C28 C29 128.9(17) . . ?
O3 C28 C27 111.8(15) . . ?
C29 C28 C27 119.2(16) . . ?
C28 C29 C30 123.3(16) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
O4 C30 C29 121.7(15) . . ?
O4 C30 C31 116.5(16) . . ?
C29 C30 C31 121.8(15) . . ?
C32 C31 C36 118.4(16) . . ?
C32 C31 C30 121.4(17) . . ?
C36 C31 C30 120.2(15) . . ?
C31 C32 C33 119.8(18) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 118.6(18) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 122.6(19) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 121(2) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.9(18) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
F7 C37 F9 109.4(18) . . ?
F7 C37 F8 106.9(19) . . ?
F9 C37 F8 106.6(17) . . ?
F7 C37 C38 109.6(16) . . ?
F9 C37 C38 113.2(16) . . ?
F8 C37 C38 110.9(15) . . ?
O5 C38 C39 127.8(17) . . ?
O5 C38 C37 110.7(14) . . ?
C39 C38 C37 121.5(15) . . ?
C38 C39 C40 124.4(15) . . ?
C38 C39 H39 117.8 . . ?
C40 C39 H39 117.8 . . ?
O6 C40 C39 121.3(14) . . ?
O6 C40 C41 118.5(15) . . ?
C39 C40 C41 120.1(14) . . ?
C42 C41 C46 117.8(14) . . ?
C42 C41 C40 123.8(13) . . ?
C46 C41 C40 118.3(12) . . ?
C41 C42 C43 118.9(14) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 122.2(14) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 120.1(14) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 117.2(15) . . ?
C44 C45 H45 121.4 . . ?
C46 C45 H45 121.4 . . ?
C41 C46 C45 123.8(15) . . ?
C41 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
C9 N1 C5 116.8(12) . . ?
C9 N1 Yb1 121.1(9) . . ?
C5 N1 Yb1 120.6(9) . . ?
C1 N2 C4 118.3(12) . . ?
C1 N2 Yb1 123.5(10) . . ?
C4 N2 Yb1 117.7(10) . . ?
C2 N3 C3 116.5(14) . . ?
C23 O1 Yb1 134.7(12) . . ?
C25 O2 Yb1 127.8(12) . . ?
C28 O3 Yb1 127.4(11) . . ?
C30 O4 Yb1 135.0(10) . . ?
C38 O5 Yb1 130.6(10) . . ?
C40 O6 Yb1 135.8(11) . . ?
O1 Yb1 O6 145.1(4) . . ?
O1 Yb1 O4 75.0(3) . . ?
O6 Yb1 O4 84.7(4) . . ?
O1 Yb1 O5 75.1(4) . . ?
O6 Yb1 O5 72.6(4) . . ?
O4 Yb1 O5 76.7(4) . . ?
O1 Yb1 O3 122.1(4) . . ?
O6 Yb1 O3 77.1(5) . . ?
O4 Yb1 O3 73.7(3) . . ?
O5 Yb1 O3 139.1(4) . . ?
O1 Yb1 O2 73.3(4) . . ?
O6 Yb1 O2 141.6(4) . . ?
O4 Yb1 O2 116.1(4) . . ?
O5 Yb1 O2 140.7(4) . . ?
O3 Yb1 O2 78.7(5) . . ?
O1 Yb1 N1 80.2(4) . . ?
O6 Yb1 N1 103.1(4) . . ?
O4 Yb1 N1 145.4(3) . . ?
O5 Yb1 N1 73.8(3) . . ?
O3 Yb1 N1 140.9(3) . . ?
O2 Yb1 N1 78.3(4) . . ?
O1 Yb1 N2 133.6(5) . . ?
O6 Yb1 N2 75.5(5) . . ?
O4 Yb1 N2 148.4(4) . . ?
O5 Yb1 N2 118.9(4) . . ?
O3 Yb1 N2 77.9(3) . . ?
O2 Yb1 N2 70.7(5) . . ?
N1 Yb1 N2 64.7(4) . . ?

_refine_diff_density_max         1.439
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.140


# start Validation Reply Form
_vrf_PLAT342_L-1                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.0232 Ang.
RESPONSE: Disorder for which no additional modelling is proposed.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_D-2
_database_code_depnum_ccdc_archive 'CCDC 2290259'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H50 N3 O6 Yb, C47 H39 O7 Yb'
_chemical_formula_sum            'C108 H89 N3 O13 Yb2'
_chemical_formula_weight         1982.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.3289(6)
_cell_length_b                   20.9947(12)
_cell_length_c                   21.4061(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.852(6)
_cell_angle_gamma                90
_cell_volume                     4586.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5769
_cell_measurement_theta_min      3.8530
_cell_measurement_theta_max      23.7610

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             2004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    2.092
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19918
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.481
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.873
_reflns_number_total             14260
_reflns_number_gt                11501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_max     0.741
_reflns_Friedel_fraction_full    0.741

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0094P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         14260
_refine_ls_number_parameters     1142
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6321(12) 0.3920(6) 0.1936(6) 0.049(4) Uani 1 1 d . . . . .
H1 H 0.5461 0.4064 0.1902 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6844(12) 0.3833(7) 0.1398(6) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.6333 0.3909 0.1008 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8759(13) 0.3541(6) 0.2000(6) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.9629 0.3414 0.2030 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8248(10) 0.3613(5) 0.2546(5) 0.029(3) Uani 1 1 d . . . . .
C5 C 0.8934(11) 0.3450(5) 0.3186(6) 0.035(3) Uani 1 1 d . . . . .
C6 C 1.0149(11) 0.3186(6) 0.3261(6) 0.040(3) Uani 1 1 d . . . . .
H6 H 1.0571 0.3126 0.2912 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0766(11) 0.3005(5) 0.3861(6) 0.030(3) Uani 1 1 d . . . . .
C8 C 1.0119(12) 0.3123(6) 0.4367(7) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.8904(12) 0.3408(5) 0.4238(6) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.8472 0.3501 0.4578 0.049 Uiso 1 1 calc R U . . .
C10 C 1.2096(13) 0.2670(6) 0.3993(7) 0.045(4) Uani 1 1 d . . . . .
H10A H 1.2066 0.2279 0.3751 0.054 Uiso 1 1 calc R U . . .
H10B H 1.2766 0.2943 0.3863 0.054 Uiso 1 1 calc R U . . .
C11 C 1.2435(13) 0.2524(6) 0.4683(7) 0.055(4) Uani 1 1 d . . . . .
H11 H 1.3275 0.2306 0.4804 0.065 Uiso 1 1 calc R U . . .
C12 C 1.2243(13) 0.3117(6) 0.5072(8) 0.068(5) Uani 1 1 d . . . . .
H12A H 1.2402 0.3515 0.4866 0.081 Uiso 1 1 calc R U . . .
H12B H 1.2703 0.3104 0.5503 0.081 Uiso 1 1 calc R U . . .
C13 C 1.0770(15) 0.2927(6) 0.5004(7) 0.060(4) Uani 1 1 d . . . . .
H13 H 1.0314 0.3032 0.5360 0.072 Uiso 1 1 calc R U . . .
C14 C 1.1255(14) 0.2226(7) 0.4965(7) 0.053(4) Uani 1 1 d . . . . .
C15 C 1.0374(14) 0.1763(6) 0.4546(7) 0.068(5) Uani 1 1 d . . . . .
H15A H 1.0875 0.1396 0.4461 0.102 Uiso 1 1 calc R U . . .
H15B H 1.0030 0.1968 0.4155 0.102 Uiso 1 1 calc R U . . .
H15C H 0.9665 0.1632 0.4759 0.102 Uiso 1 1 calc R U . . .
C16 C 1.1640(17) 0.1936(7) 0.5610(8) 0.095(6) Uani 1 1 d . . . . .
H16A H 1.0866 0.1817 0.5780 0.143 Uiso 1 1 calc R U . . .
H16B H 1.2130 0.2242 0.5886 0.143 Uiso 1 1 calc R U . . .
H16C H 1.2170 0.1566 0.5578 0.143 Uiso 1 1 calc R U . . .
C17 C 0.6896(13) 0.1865(7) 0.2311(8) 0.059(4) Uani 1 1 d . . . . .
H17 H 0.6886 0.2291 0.2191 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7124(15) 0.1411(9) 0.1883(8) 0.073(5) Uani 1 1 d . . . . .
H18 H 0.7317 0.1532 0.1489 0.088 Uiso 1 1 calc R U . . .
C19 C 0.7067(17) 0.0787(9) 0.2032(10) 0.090(6) Uani 1 1 d . . . . .
H19 H 0.7173 0.0474 0.1736 0.108 Uiso 1 1 calc R U . . .
C20 C 0.686(2) 0.0630(8) 0.2606(10) 0.107(8) Uani 1 1 d . . . . .
H20 H 0.6865 0.0202 0.2716 0.129 Uiso 1 1 calc R U . . .
C21 C 0.6627(18) 0.1076(7) 0.3047(8) 0.084(6) Uani 1 1 d . . . . .
H21 H 0.6434 0.0945 0.3437 0.101 Uiso 1 1 calc R U . . .
C22 C 0.6683(12) 0.1719(6) 0.2911(7) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.6412(11) 0.2227(5) 0.3351(7) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.6541(12) 0.2106(6) 0.4000(7) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.6823 0.1701 0.4136 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6290(11) 0.2530(6) 0.4457(7) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.6478(13) 0.2368(6) 0.5144(7) 0.043(4) Uani 1 1 d . . . . .
C27 C 0.6979(14) 0.1794(7) 0.5373(8) 0.063(4) Uani 1 1 d . . . . .
H27 H 0.7196 0.1489 0.5093 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7169(16) 0.1661(8) 0.6015(8) 0.070(5) Uani 1 1 d . . . . .
H28 H 0.7539 0.1276 0.6164 0.084 Uiso 1 1 calc R U . . .
C29 C 0.6810(17) 0.2096(9) 0.6424(8) 0.081(5) Uani 1 1 d . . . . .
H29 H 0.6900 0.2006 0.6854 0.097 Uiso 1 1 calc R U . . .
C30 C 0.633(2) 0.2649(9) 0.6201(8) 0.096(7) Uani 1 1 d . . . . .
H30 H 0.6119 0.2951 0.6487 0.116 Uiso 1 1 calc R U . . .
C31 C 0.6138(17) 0.2796(7) 0.5582(7) 0.074(5) Uani 1 1 d . . . . .
H31 H 0.5773 0.3187 0.5449 0.089 Uiso 1 1 calc R U . . .
C32 C 0.3099(13) 0.3443(6) 0.1482(7) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.3719 0.3153 0.1671 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2705(15) 0.3412(8) 0.0841(8) 0.075(5) Uani 1 1 d . . . . .
H33 H 0.3042 0.3095 0.0608 0.090 Uiso 1 1 calc R U . . .
C34 C 0.1828(14) 0.3837(9) 0.0540(7) 0.070(5) Uani 1 1 d . . . . .
H34 H 0.1576 0.3824 0.0104 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1342(14) 0.4273(8) 0.0896(8) 0.074(5) Uani 1 1 d . . . . .
H35 H 0.0723 0.4558 0.0698 0.089 Uiso 1 1 calc R U . . .
C36 C 0.1717(12) 0.4320(7) 0.1545(7) 0.060(4) Uani 1 1 d . . . . .
H36 H 0.1368 0.4640 0.1769 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2606(11) 0.3894(5) 0.1859(6) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.3122(11) 0.3942(5) 0.2539(6) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.2492(11) 0.4299(6) 0.2950(6) 0.042(3) Uani 1 1 d . . . . .
H39 H 0.1735 0.4519 0.2785 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2940(11) 0.4342(5) 0.3595(6) 0.038(3) Uani 1 1 d . . . . .
C41 C 0.2146(11) 0.4679(6) 0.4026(7) 0.039(3) Uani 1 1 d . . . . .
C42 C 0.0793(13) 0.4784(6) 0.3839(8) 0.058(4) Uani 1 1 d . . . . .
H42 H 0.0376 0.4675 0.3437 0.070 Uiso 1 1 calc R U . . .
C43 C 0.0107(16) 0.5059(7) 0.4284(10) 0.082(6) Uani 1 1 d . . . . .
H43 H -0.0790 0.5123 0.4174 0.098 Uiso 1 1 calc R U . . .
C44 C 0.070(2) 0.5239(7) 0.4873(11) 0.085(7) Uani 1 1 d . . . . .
H44 H 0.0216 0.5429 0.5155 0.102 Uiso 1 1 calc R U . . .
C45 C 0.200(2) 0.5135(7) 0.5039(8) 0.074(5) Uani 1 1 d . . . . .
H45 H 0.2421 0.5249 0.5440 0.089 Uiso 1 1 calc R U . . .
C46 C 0.2721(15) 0.4855(6) 0.4605(8) 0.055(4) Uani 1 1 d . . . . .
H46 H 0.3617 0.4790 0.4722 0.066 Uiso 1 1 calc R U . . .
C47 C 0.4330(13) 0.5723(6) 0.2306(7) 0.052(4) Uani 1 1 d . . . . .
H47 H 0.3965 0.5318 0.2248 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3950(14) 0.6180(9) 0.1866(8) 0.068(5) Uani 1 1 d . . . . .
H48 H 0.3322 0.6092 0.1517 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4514(18) 0.6782(9) 0.1946(9) 0.084(6) Uani 1 1 d . . . . .
H49 H 0.4269 0.7096 0.1644 0.101 Uiso 1 1 calc R U . . .
C50 C 0.5418(19) 0.6918(7) 0.2459(9) 0.087(6) Uani 1 1 d . . . . .
H50 H 0.5802 0.7319 0.2510 0.104 Uiso 1 1 calc R U . . .
C51 C 0.5753(17) 0.6448(7) 0.2902(8) 0.065(4) Uani 1 1 d . . . . .
H51 H 0.6349 0.6542 0.3261 0.078 Uiso 1 1 calc R U . . .
C52 C 0.5233(11) 0.5839(6) 0.2831(6) 0.037(3) Uani 1 1 d . . . . .
C53 C 0.5624(11) 0.5315(6) 0.3306(6) 0.036(3) Uani 1 1 d . . . . .
C54 C 0.5916(11) 0.5452(6) 0.3943(6) 0.037(3) Uani 1 1 d . . . . .
H54 H 0.5756 0.5863 0.4073 0.045 Uiso 1 1 calc R U . . .
C55 C 0.6435(10) 0.5015(6) 0.4404(6) 0.035(3) Uani 1 1 d . . . . .
C56 C 0.6713(12) 0.5236(6) 0.5082(6) 0.037(3) Uani 1 1 d . . . . .
C57 C 0.6111(14) 0.5742(7) 0.5310(7) 0.054(4) Uani 1 1 d . . . . .
H57 H 0.5489 0.5973 0.5041 0.065 Uiso 1 1 calc R U . . .
C58 C 0.6410(16) 0.5918(8) 0.5936(8) 0.070(5) Uani 1 1 d . . . . .
H58 H 0.5954 0.6251 0.6090 0.084 Uiso 1 1 calc R U . . .
C59 C 0.737(2) 0.5611(9) 0.6331(9) 0.086(6) Uani 1 1 d . . . . .
H59 H 0.7600 0.5751 0.6746 0.103 Uiso 1 1 calc R U . . .
C60 C 0.7987(17) 0.5098(9) 0.6120(8) 0.082(5) Uani 1 1 d . . . . .
H60 H 0.8638 0.4883 0.6386 0.098 Uiso 1 1 calc R U . . .
C61 C 0.7618(15) 0.4903(7) 0.5489(7) 0.061(4) Uani 1 1 d . . . . .
H61 H 0.7996 0.4540 0.5346 0.073 Uiso 1 1 calc R U . . .
C62 C 1.0156(15) 0.3007(7) 0.8269(8) 0.063(4) Uani 1 1 d . . . . .
H62 H 1.0278 0.2971 0.8708 0.075 Uiso 1 1 calc R U . . .
C63 C 1.0603(17) 0.2528(8) 0.7910(9) 0.081(5) Uani 1 1 d . . . . .
H63 H 1.1065 0.2186 0.8109 0.097 Uiso 1 1 calc R U . . .
C64 C 1.0367(17) 0.2557(9) 0.7264(9) 0.080(6) Uani 1 1 d . . . . .
H64 H 1.0643 0.2229 0.7023 0.095 Uiso 1 1 calc R U . . .
C65 C 0.9714(19) 0.3080(9) 0.6971(9) 0.096(6) Uani 1 1 d . . . . .
H65 H 0.9541 0.3101 0.6532 0.115 Uiso 1 1 calc R U . . .
C66 C 0.9319(18) 0.3568(9) 0.7327(7) 0.087(6) Uani 1 1 d . . . . .
H66 H 0.8905 0.3923 0.7127 0.104 Uiso 1 1 calc R U . . .
C67 C 0.9534(14) 0.3535(6) 0.7984(6) 0.050(4) Uani 1 1 d . . . . .
C68 C 0.9067(12) 0.4041(6) 0.8387(6) 0.045(3) Uani 1 1 d . . . . .
C69 C 0.8856(12) 0.4661(7) 0.8157(6) 0.054(4) Uani 1 1 d . . . . .
H69 H 0.9081 0.4751 0.7762 0.065 Uiso 1 1 calc R U . . .
C70 C 0.8335(11) 0.5154(6) 0.8475(6) 0.037(3) Uani 1 1 d . . . . .
C71 C 0.8204(13) 0.5807(6) 0.8182(6) 0.046(3) Uani 1 1 d . . . . .
C72 C 0.9201(14) 0.6090(7) 0.7927(7) 0.063(4) Uani 1 1 d . . . . .
H72 H 0.9986 0.5876 0.7919 0.076 Uiso 1 1 calc R U . . .
C73 C 0.9020(16) 0.6699(8) 0.7682(8) 0.076(5) Uani 1 1 d . . . . .
H73 H 0.9703 0.6901 0.7524 0.091 Uiso 1 1 calc R U . . .
C74 C 0.7869(16) 0.7005(7) 0.7670(7) 0.071(5) Uani 1 1 d . . . . .
H74 H 0.7767 0.7413 0.7501 0.085 Uiso 1 1 calc R U . . .
C75 C 0.6870(16) 0.6729(7) 0.7897(7) 0.070(5) Uani 1 1 d . . . . .
H75 H 0.6076 0.6942 0.7878 0.084 Uiso 1 1 calc R U . . .
C76 C 0.7020(15) 0.6122(7) 0.8164(7) 0.062(4) Uani 1 1 d . . . . .
H76 H 0.6333 0.5931 0.8327 0.074 Uiso 1 1 calc R U . . .
C77 C 0.5362(14) 0.4174(8) 0.7275(6) 0.066(4) Uani 1 1 d . . . . .
H77 H 0.6213 0.4280 0.7454 0.080 Uiso 1 1 calc R U . . .
C78 C 0.4950(18) 0.4285(10) 0.6640(8) 0.090(6) Uani 1 1 d . . . . .
H78 H 0.5528 0.4452 0.6390 0.108 Uiso 1 1 calc R U . . .
C79 C 0.368(2) 0.4147(9) 0.6381(8) 0.092(6) Uani 1 1 d . . . . .
H79 H 0.3391 0.4233 0.5957 0.110 Uiso 1 1 calc R U . . .
C80 C 0.2858(18) 0.3886(9) 0.6746(9) 0.099(6) Uani 1 1 d . . . . .
H80 H 0.2000 0.3789 0.6569 0.119 Uiso 1 1 calc R U . . .
C81 C 0.3290(14) 0.3761(8) 0.7387(7) 0.072(4) Uani 1 1 d . . . . .
H81 H 0.2727 0.3577 0.7635 0.086 Uiso 1 1 calc R U . . .
C82 C 0.4532(13) 0.3909(5) 0.7643(6) 0.043(3) Uani 1 1 d . . . . .
C83 C 0.5105(13) 0.3799(7) 0.8328(6) 0.048(3) Uani 1 1 d . . . . .
C84 C 0.4503(12) 0.3347(6) 0.8684(6) 0.049(4) Uani 1 1 d . . . . .
H84 H 0.3700 0.3182 0.8499 0.059 Uiso 1 1 calc R U . . .
C85 C 0.5007(13) 0.3132(7) 0.9279(7) 0.052(4) Uani 1 1 d . . . . .
C86 C 0.4379(13) 0.2615(6) 0.9610(7) 0.047(4) Uani 1 1 d . . . . .
C87 C 0.3129(17) 0.2406(8) 0.9377(8) 0.074(5) Uani 1 1 d . . . . .
H87 H 0.2658 0.2586 0.9015 0.088 Uiso 1 1 calc R U . . .
C88 C 0.2588(19) 0.1920(9) 0.9696(10) 0.094(7) Uani 1 1 d . . . . .
H88 H 0.1757 0.1769 0.9532 0.113 Uiso 1 1 calc R U . . .
C89 C 0.321(2) 0.1661(8) 1.0225(10) 0.078(6) Uani 1 1 d . . . . .
H89 H 0.2836 0.1332 1.0425 0.093 Uiso 1 1 calc R U . . .
C90 C 0.4416(19) 0.1888(9) 1.0467(9) 0.097(7) Uani 1 1 d . . . . .
H90 H 0.4846 0.1724 1.0847 0.116 Uiso 1 1 calc R U . . .
C91 C 0.5009(16) 0.2352(8) 1.0163(8) 0.076(6) Uani 1 1 d . . . . .
H91 H 0.5844 0.2492 1.0332 0.091 Uiso 1 1 calc R U . . .
C92 C 0.2899(13) 0.4946(7) 0.9542(7) 0.055(4) Uani 1 1 d . . . . .
H92 H 0.3184 0.4587 0.9348 0.066 Uiso 1 1 calc R U . . .
C93 C 0.1605(14) 0.5124(9) 0.9428(8) 0.072(5) Uani 1 1 d . . . . .
H93 H 0.1001 0.4870 0.9175 0.086 Uiso 1 1 calc R U . . .
C94 C 0.1180(15) 0.5691(9) 0.9695(8) 0.083(6) Uani 1 1 d . . . . .
H94 H 0.0303 0.5812 0.9622 0.099 Uiso 1 1 calc R U . . .
C95 C 0.2090(15) 0.6050(8) 1.0058(9) 0.082(5) Uani 1 1 d . . . . .
H95 H 0.1832 0.6435 1.0214 0.098 Uiso 1 1 calc R U . . .
C96 C 0.3393(14) 0.5867(8) 1.0209(8) 0.069(5) Uani 1 1 d . . . . .
H96 H 0.3992 0.6111 1.0477 0.083 Uiso 1 1 calc R U . . .
C97 C 0.3766(13) 0.5306(7) 0.9944(7) 0.049(4) Uani 1 1 d . . . . .
C98 C 0.5208(13) 0.5085(6) 1.0079(7) 0.045(4) Uani 1 1 d . . . . .
C99 C 0.6031(11) 0.5288(6) 1.0597(6) 0.047(4) Uani 1 1 d . . . . .
H99 H 0.5679 0.5532 1.0893 0.056 Uiso 1 1 calc R U . . .
C100 C 0.7399(11) 0.5153(6) 1.0716(6) 0.042(3) Uani 1 1 d . . . . .
C101 C 0.8187(12) 0.5427(6) 1.1281(7) 0.043(3) Uani 1 1 d . . . . .
C102 C 0.7769(14) 0.5436(7) 1.1877(7) 0.061(4) Uani 1 1 d . . . . .
H102 H 0.6922 0.5302 1.1907 0.073 Uiso 1 1 calc R U . . .
C103 C 0.8569(17) 0.5635(8) 1.2419(8) 0.080(6) Uani 1 1 d . . . . .
H103 H 0.8272 0.5635 1.2808 0.096 Uiso 1 1 calc R U . . .
C104 C 0.9809(18) 0.5832(8) 1.2369(10) 0.084(6) Uani 1 1 d . . . . .
H104 H 1.0362 0.5965 1.2730 0.101 Uiso 1 1 calc R U . . .
C105 C 1.0247(16) 0.5840(8) 1.1812(10) 0.079(6) Uani 1 1 d . . . . .
H105 H 1.1083 0.5993 1.1791 0.095 Uiso 1 1 calc R U . . .
C106 C 0.9472(13) 0.5622(7) 1.1266(8) 0.063(4) Uani 1 1 d . . . . .
H106 H 0.9812 0.5607 1.0889 0.076 Uiso 1 1 calc R U . . .
C107 C 0.9043(16) 0.2900(7) 1.0080(8) 0.080(5) Uani 1 1 d . . . . .
H10C H 0.9725 0.2917 0.9816 0.096 Uiso 1 1 calc R U . . .
H10D H 0.8300 0.2677 0.9846 0.096 Uiso 1 1 calc R U . . .
C108 C 0.9531(18) 0.2536(8) 1.0657(8) 0.095(6) Uani 1 1 d . . . . .
H10E H 1.0335 0.2721 1.0862 0.142 Uiso 1 1 calc R U . . .
H10F H 0.9684 0.2102 1.0546 0.142 Uiso 1 1 calc R U . . .
H10G H 0.8891 0.2547 1.0938 0.142 Uiso 1 1 calc R U . . .
N1 N 0.6991(9) 0.3808(6) 0.2517(4) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.8306(9) 0.3559(4) 0.3660(5) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.8084(10) 0.3641(6) 0.1423(5) 0.058(3) Uani 1 1 d . . . . .
O1 O 0.6075(8) 0.2765(4) 0.3121(4) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.5913(8) 0.3109(4) 0.4322(4) 0.045(2) Uani 1 1 d . . . . .
O3 O 0.4168(8) 0.3615(4) 0.2708(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.4014(7) 0.4108(4) 0.3865(4) 0.043(2) Uani 1 1 d . . . . .
O5 O 0.5654(8) 0.4755(4) 0.3062(4) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.6661(7) 0.4436(4) 0.4291(4) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.8862(8) 0.3877(5) 0.8934(4) 0.053(3) Uani 1 1 d . . . . .
O8 O 0.7899(8) 0.5088(4) 0.8993(4) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.6142(8) 0.4084(4) 0.8543(4) 0.053(2) Uani 1 1 d . . . . .
O10 O 0.6072(9) 0.3354(4) 0.9605(4) 0.056(3) Uani 1 1 d . . . . .
O11 O 0.5490(8) 0.4688(5) 0.9685(4) 0.058(3) Uani 1 1 d . . . . .
O12 O 0.7946(8) 0.4803(4) 1.0350(4) 0.047(2) Uani 1 1 d . . . . .
O13 O 0.8655(9) 0.3534(5) 1.0202(4) 0.048(2) Uani 1 1 d D . . . .
Yb1 Yb 0.58484(5) 0.37681(2) 0.34949(3) 0.03608(15) Uani 1 1 d . . . . .
Yb2 Yb 0.73362(5) 0.42113(3) 0.94900(3) 0.04511(17) Uani 1 1 d . . . . .
H13A H 0.847(13) 0.362(7) 1.057(3) 0.07(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 N1 1.348(13) . ?
C1 C2 1.357(15) . ?
C1 H1 0.9300 . ?
C2 N3 1.337(14) . ?
C2 H2 0.9300 . ?
C3 N3 1.338(15) . ?
C3 C4 1.364(15) . ?
C3 H3 0.9300 . ?
C4 N1 1.353(13) . ?
C4 C5 1.482(15) . ?
C5 N2 1.306(13) . ?
C5 C6 1.358(15) . ?
C6 C7 1.396(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(17) . ?
C7 C10 1.530(16) . ?
C8 C9 1.380(16) . ?
C8 C13 1.483(17) . ?
C9 N2 1.334(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.496(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.529(17) . ?
C11 C14 1.570(19) . ?
C11 H11 0.9800 . ?
C12 C13 1.559(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.562(17) . ?
C13 H13 0.9800 . ?
C14 C16 1.507(19) . ?
C14 C15 1.525(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.369(19) . ?
C17 C22 1.371(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.35(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.32(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.478(16) . ?
C23 O1 1.259(13) . ?
C23 C24 1.399(17) . ?
C24 C25 1.376(16) . ?
C24 H24 0.9300 . ?
C25 O2 1.294(14) . ?
C25 C26 1.492(18) . ?
C26 C27 1.372(18) . ?
C26 C31 1.383(19) . ?
C27 C28 1.386(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.32(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.35(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.372(18) . ?
C32 C37 1.391(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.34(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.473(15) . ?
C38 O3 1.283(13) . ?
C38 C39 1.391(15) . ?
C39 C40 1.390(15) . ?
C39 H39 0.9300 . ?
C40 O4 1.268(13) . ?
C40 C41 1.503(16) . ?
C41 C46 1.342(18) . ?
C41 C42 1.410(17) . ?
C42 C43 1.395(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.37(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.36(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.40(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.360(18) . ?
C47 C52 1.367(17) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(19) . ?
C48 H48 0.9300 . ?
C49 C50 1.36(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.37(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(19) . ?
C51 H51 0.9300 . ?
C52 C53 1.510(16) . ?
C53 O5 1.288(14) . ?
C53 C54 1.381(16) . ?
C54 C55 1.393(16) . ?
C54 H54 0.9300 . ?
C55 O6 1.268(13) . ?
C55 C56 1.509(16) . ?
C56 C57 1.359(17) . ?
C56 C61 1.368(18) . ?
C57 C58 1.378(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.36(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.37(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.405(19) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C67 1.376(18) . ?
C62 C63 1.389(19) . ?
C62 H62 0.9300 . ?
C63 C64 1.37(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.39(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.38(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.391(17) . ?
C66 H66 0.9300 . ?
C67 C68 1.494(16) . ?
C68 O7 1.268(13) . ?
C68 C69 1.397(17) . ?
C69 C70 1.391(17) . ?
C69 H69 0.9300 . ?
C70 O8 1.266(13) . ?
C70 C71 1.506(17) . ?
C71 C72 1.373(17) . ?
C71 C76 1.385(17) . ?
C72 C73 1.384(19) . ?
C72 H72 0.9300 . ?
C73 C74 1.348(19) . ?
C73 H73 0.9300 . ?
C74 C75 1.338(19) . ?
C74 H74 0.9300 . ?
C75 C76 1.396(18) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.369(16) . ?
C77 C78 1.379(18) . ?
C77 H77 0.9300 . ?
C78 C79 1.37(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.36(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.401(19) . ?
C80 H80 0.9300 . ?
C81 C82 1.351(17) . ?
C81 H81 0.9300 . ?
C82 C83 1.511(16) . ?
C83 O9 1.251(14) . ?
C83 C84 1.419(17) . ?
C84 C85 1.375(17) . ?
C84 H84 0.9300 . ?
C85 O10 1.296(14) . ?
C85 C86 1.498(17) . ?
C86 C91 1.376(19) . ?
C86 C87 1.382(19) . ?
C87 C88 1.39(2) . ?
C87 H87 0.9300 . ?
C88 C89 1.33(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.36(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.37(2) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C97 1.370(18) . ?
C92 C93 1.373(18) . ?
C92 H92 0.9300 . ?
C93 C94 1.42(2) . ?
C93 H93 0.9300 . ?
C94 C95 1.35(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.389(18) . ?
C95 H95 0.9300 . ?
C96 C97 1.386(19) . ?
C96 H96 0.9300 . ?
C97 C98 1.545(17) . ?
C98 O11 1.252(14) . ?
C98 C99 1.357(17) . ?
C99 C100 1.425(15) . ?
C99 H99 0.9300 . ?
C100 O12 1.269(14) . ?
C100 C101 1.466(17) . ?
C101 C106 1.395(17) . ?
C101 C102 1.410(17) . ?
C102 C103 1.382(19) . ?
C102 H102 0.9300 . ?
C103 C104 1.37(2) . ?
C103 H103 0.9300 . ?
C104 C105 1.34(2) . ?
C104 H104 0.9300 . ?
C105 C106 1.39(2) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 O13 1.424(16) . ?
C107 C108 1.474(19) . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
N1 Yb1 2.558(9) . ?
N2 Yb1 2.546(9) . ?
O1 Yb1 2.278(9) . ?
O2 Yb1 2.240(8) . ?
O3 Yb1 2.248(8) . ?
O4 Yb1 2.278(7) . ?
O5 Yb1 2.267(8) . ?
O6 Yb1 2.266(8) . ?
O7 Yb2 2.230(8) . ?
O8 Yb2 2.247(9) . ?
O9 Yb2 2.221(8) . ?
O10 Yb2 2.258(9) . ?
O11 Yb2 2.249(8) . ?
O12 Yb2 2.230(9) . ?
O13 Yb2 2.359(9) . ?
O13 H13A 0.853(14) . ?

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 C1 C2 123.0(11) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N3 C2 C1 120.7(12) . . ?
N3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N3 C3 C4 124.0(11) . . ?
N3 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
N1 C4 C3 119.2(11) . . ?
N1 C4 C5 115.7(10) . . ?
C3 C4 C5 125.0(11) . . ?
N2 C5 C6 122.7(12) . . ?
N2 C5 C4 116.9(10) . . ?
C6 C5 C4 120.4(11) . . ?
C5 C6 C7 120.2(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 117.7(11) . . ?
C8 C7 C10 117.9(12) . . ?
C6 C7 C10 124.4(12) . . ?
C7 C8 C9 117.2(12) . . ?
C7 C8 C13 117.8(12) . . ?
C9 C8 C13 125.0(13) . . ?
N2 C9 C8 124.4(12) . . ?
N2 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C11 C10 C7 110.1(11) . . ?
C11 C10 H10A 109.6 . . ?
C7 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C7 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 109.8(12) . . ?
C10 C11 C14 112.5(11) . . ?
C12 C11 C14 86.7(11) . . ?
C10 C11 H11 114.9 . . ?
C12 C11 H11 114.9 . . ?
C14 C11 H11 114.9 . . ?
C11 C12 C13 87.0(10) . . ?
C11 C12 H12A 114.2 . . ?
C13 C12 H12A 114.2 . . ?
C11 C12 H12B 114.2 . . ?
C13 C12 H12B 114.2 . . ?
H12A C12 H12B 111.3 . . ?
C8 C13 C12 108.2(13) . . ?
C8 C13 C14 108.4(11) . . ?
C12 C13 C14 86.0(10) . . ?
C8 C13 H13 116.7 . . ?
C12 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
C16 C14 C15 109.3(13) . . ?
C16 C14 C13 111.9(12) . . ?
C15 C14 C13 117.8(11) . . ?
C16 C14 C11 113.7(13) . . ?
C15 C14 C11 117.2(12) . . ?
C13 C14 C11 85.4(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.7(15) . . ?
C18 C17 H17 118.7 . . ?
C22 C17 H17 118.7 . . ?
C19 C18 C17 119.9(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 118.7(18) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 122.6(18) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 120.1(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 115.7(14) . . ?
C17 C22 C23 120.5(12) . . ?
C21 C22 C23 123.5(14) . . ?
O1 C23 C24 121.9(12) . . ?
O1 C23 C22 117.8(13) . . ?
C24 C23 C22 120.3(11) . . ?
C25 C24 C23 126.1(12) . . ?
C25 C24 H24 117.0 . . ?
C23 C24 H24 117.0 . . ?
O2 C25 C24 122.2(13) . . ?
O2 C25 C26 115.0(12) . . ?
C24 C25 C26 122.8(12) . . ?
C27 C26 C31 116.6(15) . . ?
C27 C26 C25 122.5(14) . . ?
C31 C26 C25 120.9(13) . . ?
C26 C27 C28 121.3(15) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 119.6(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 118.9(17) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 123.2(18) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C26 120.3(15) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 122.4(14) . . ?
C33 C32 H32 118.8 . . ?
C37 C32 H32 118.8 . . ?
C34 C33 C32 121.0(16) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 123.2(15) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 120.2(14) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 115.7(13) . . ?
C36 C37 C38 123.3(12) . . ?
C32 C37 C38 120.7(11) . . ?
O3 C38 C39 124.3(12) . . ?
O3 C38 C37 113.8(11) . . ?
C39 C38 C37 121.8(11) . . ?
C40 C39 C38 123.2(11) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
O4 C40 C39 124.2(12) . . ?
O4 C40 C41 115.1(12) . . ?
C39 C40 C41 120.8(11) . . ?
C46 C41 C42 119.8(13) . . ?
C46 C41 C40 119.4(12) . . ?
C42 C41 C40 120.6(13) . . ?
C43 C42 C41 117.1(15) . . ?
C43 C42 H42 121.4 . . ?
C41 C42 H42 121.4 . . ?
C44 C43 C42 122.8(16) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C45 C44 C43 118.8(17) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 119.9(18) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 121.5(15) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C52 122.1(14) . . ?
C48 C47 H47 119.0 . . ?
C52 C47 H47 119.0 . . ?
C47 C48 C49 119.0(15) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 120.9(16) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 118.4(17) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C50 C51 C52 122.3(16) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C47 C52 C51 117.3(12) . . ?
C47 C52 C53 120.1(12) . . ?
C51 C52 C53 122.7(12) . . ?
O5 C53 C54 125.1(12) . . ?
O5 C53 C52 114.3(11) . . ?
C54 C53 C52 120.5(11) . . ?
C53 C54 C55 124.4(12) . . ?
C53 C54 H54 117.8 . . ?
C55 C54 H54 117.8 . . ?
O6 C55 C54 123.9(12) . . ?
O6 C55 C56 117.7(12) . . ?
C54 C55 C56 118.4(11) . . ?
C57 C56 C61 118.5(13) . . ?
C57 C56 C55 123.8(12) . . ?
C61 C56 C55 117.7(13) . . ?
C56 C57 C58 120.8(15) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 120.6(16) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.1(17) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 118.5(16) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C56 C61 C60 121.3(15) . . ?
C56 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C67 C62 C63 120.7(15) . . ?
C67 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 120.4(17) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.4(17) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 120.3(18) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 120.6(17) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C62 C67 C66 118.6(14) . . ?
C62 C67 C68 119.1(13) . . ?
C66 C67 C68 122.2(14) . . ?
O7 C68 C69 122.7(12) . . ?
O7 C68 C67 117.0(12) . . ?
C69 C68 C67 120.3(12) . . ?
C70 C69 C68 124.8(13) . . ?
C70 C69 H69 117.6 . . ?
C68 C69 H69 117.6 . . ?
O8 C70 C69 124.3(13) . . ?
O8 C70 C71 116.2(11) . . ?
C69 C70 C71 119.4(12) . . ?
C72 C71 C76 119.7(13) . . ?
C72 C71 C70 122.3(13) . . ?
C76 C71 C70 118.0(12) . . ?
C71 C72 C73 119.0(14) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C74 C73 C72 121.0(14) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C75 C74 C73 120.9(16) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 120.1(15) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 119.3(13) . . ?
C71 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C82 C77 C78 120.6(15) . . ?
C82 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 119.6(17) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C80 C79 C78 119.8(17) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 120.3(16) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 119.6(15) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C77 120.0(13) . . ?
C81 C82 C83 124.3(13) . . ?
C77 C82 C83 115.7(12) . . ?
O9 C83 C84 122.8(12) . . ?
O9 C83 C82 118.1(13) . . ?
C84 C83 C82 119.0(12) . . ?
C85 C84 C83 125.6(12) . . ?
C85 C84 H84 117.2 . . ?
C83 C84 H84 117.2 . . ?
O10 C85 C84 123.3(13) . . ?
O10 C85 C86 113.6(13) . . ?
C84 C85 C86 123.1(13) . . ?
C91 C86 C87 118.3(14) . . ?
C91 C86 C85 121.1(14) . . ?
C87 C86 C85 120.6(14) . . ?
C86 C87 C88 118.7(16) . . ?
C86 C87 H87 120.6 . . ?
C88 C87 H87 120.6 . . ?
C89 C88 C87 122.4(18) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C88 C89 C90 118.7(18) . . ?
C88 C89 H89 120.7 . . ?
C90 C89 H89 120.7 . . ?
C89 C90 C91 121.2(18) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C90 C91 C86 120.5(16) . . ?
C90 C91 H91 119.7 . . ?
C86 C91 H91 119.7 . . ?
C97 C92 C93 119.0(15) . . ?
C97 C92 H92 120.5 . . ?
C93 C92 H92 120.5 . . ?
C92 C93 C94 120.7(15) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 H93 119.7 . . ?
C95 C94 C93 117.9(14) . . ?
C95 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
C94 C95 C96 122.8(17) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
C97 C96 C95 117.4(15) . . ?
C97 C96 H96 121.3 . . ?
C95 C96 H96 121.3 . . ?
C92 C97 C96 122.0(13) . . ?
C92 C97 C98 118.0(13) . . ?
C96 C97 C98 120.0(13) . . ?
O11 C98 C99 125.4(12) . . ?
O11 C98 C97 113.0(12) . . ?
C99 C98 C97 121.5(12) . . ?
C98 C99 C100 124.2(13) . . ?
C98 C99 H99 117.9 . . ?
C100 C99 H99 117.9 . . ?
O12 C100 C99 121.9(12) . . ?
O12 C100 C101 119.5(11) . . ?
C99 C100 C101 118.6(12) . . ?
C106 C101 C102 116.2(13) . . ?
C106 C101 C100 120.5(13) . . ?
C102 C101 C100 122.9(12) . . ?
C103 C102 C101 122.5(14) . . ?
C103 C102 H102 118.8 . . ?
C101 C102 H102 118.8 . . ?
C104 C103 C102 118.3(17) . . ?
C104 C103 H103 120.9 . . ?
C102 C103 H103 120.9 . . ?
C105 C104 C103 121.5(18) . . ?
C105 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
C104 C105 C106 121.1(17) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C105 C106 C101 120.4(15) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
O13 C107 C108 113.6(13) . . ?
O13 C107 H10C 108.8 . . ?
C108 C107 H10C 108.8 . . ?
O13 C107 H10D 108.8 . . ?
C108 C107 H10D 108.8 . . ?
H10C C107 H10D 107.7 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C1 N1 C4 116.7(10) . . ?
C1 N1 Yb1 121.7(8) . . ?
C4 N1 Yb1 120.8(7) . . ?
C5 N2 C9 117.7(10) . . ?
C5 N2 Yb1 121.8(8) . . ?
C9 N2 Yb1 118.6(8) . . ?
C3 N3 C2 116.3(11) . . ?
C23 O1 Yb1 136.8(9) . . ?
C25 O2 Yb1 136.7(8) . . ?
C38 O3 Yb1 130.9(7) . . ?
C40 O4 Yb1 132.8(8) . . ?
C53 O5 Yb1 132.4(8) . . ?
C55 O6 Yb1 132.8(8) . . ?
C68 O7 Yb2 129.7(8) . . ?
C70 O8 Yb2 131.0(9) . . ?
C83 O9 Yb2 135.9(8) . . ?
C85 O10 Yb2 133.3(9) . . ?
C98 O11 Yb2 135.5(8) . . ?
C100 O12 Yb2 137.5(8) . . ?
C107 O13 Yb2 126.5(9) . . ?
C107 O13 H13A 119(10) . . ?
Yb2 O13 H13A 106(9) . . ?
O2 Yb1 O3 115.4(3) . . ?
O2 Yb1 O6 80.0(3) . . ?
O3 Yb1 O6 143.7(3) . . ?
O2 Yb1 O5 151.4(3) . . ?
O3 Yb1 O5 79.3(3) . . ?
O6 Yb1 O5 75.0(3) . . ?
O2 Yb1 O4 81.0(3) . . ?
O3 Yb1 O4 73.6(3) . . ?
O6 Yb1 O4 77.1(3) . . ?
O5 Yb1 O4 80.2(3) . . ?
O2 Yb1 O1 73.3(3) . . ?
O3 Yb1 O1 73.4(3) . . ?
O6 Yb1 O1 142.2(3) . . ?
O5 Yb1 O1 135.2(3) . . ?
O4 Yb1 O1 123.2(3) . . ?
O2 Yb1 N2 82.9(3) . . ?
O3 Yb1 N2 135.9(3) . . ?
O6 Yb1 N2 75.9(3) . . ?
O5 Yb1 N2 103.8(3) . . ?
O4 Yb1 N2 150.5(3) . . ?
O1 Yb1 N2 74.7(3) . . ?
O2 Yb1 N1 134.9(3) . . ?
O3 Yb1 N1 78.0(3) . . ?
O6 Yb1 N1 115.5(3) . . ?
O5 Yb1 N1 70.0(3) . . ?
O4 Yb1 N1 141.9(3) . . ?
O1 Yb1 N1 70.0(3) . . ?
N2 Yb1 N1 62.8(3) . . ?
O9 Yb2 O12 150.1(3) . . ?
O9 Yb2 O7 79.3(3) . . ?
O12 Yb2 O7 118.9(3) . . ?
O9 Yb2 O8 79.3(3) . . ?
O12 Yb2 O8 82.7(3) . . ?
O7 Yb2 O8 75.5(3) . . ?
O9 Yb2 O11 81.7(3) . . ?
O12 Yb2 O11 74.9(3) . . ?
O7 Yb2 O11 158.2(3) . . ?
O8 Yb2 O11 90.7(3) . . ?
O9 Yb2 O10 75.8(3) . . ?
O12 Yb2 O10 116.7(3) . . ?
O7 Yb2 O10 106.0(3) . . ?
O8 Yb2 O10 154.2(3) . . ?
O11 Yb2 O10 79.3(4) . . ?
O9 Yb2 O13 134.5(3) . . ?
O12 Yb2 O13 75.0(3) . . ?
O7 Yb2 O13 76.7(3) . . ?
O8 Yb2 O13 129.4(3) . . ?
O11 Yb2 O13 124.8(3) . . ?
O10 Yb2 O13 74.7(3) . . ?

_refine_diff_density_max         1.767
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.098


# start Validation Reply Form
_vrf_PLAT342_D-2                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.02143 Ang.
RESPONSE: Disorder for which no additional modelling is proposed.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_L-2
_database_code_depnum_ccdc_archive 'CCDC 2290260'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H50 N3 O6 Yb, C47 H39 O7 Yb'
_chemical_formula_sum            'C108 H89 N3 O13 Yb2'
_chemical_formula_weight         1982.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.3498(7)
_cell_length_b                   21.0293(11)
_cell_length_c                   21.4472(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.962(6)
_cell_angle_gamma                90
_cell_volume                     4611.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5604
_cell_measurement_theta_min      3.8620
_cell_measurement_theta_max      21.6370

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             2004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    2.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21763
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.475
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.846
_reflns_number_total             15146
_reflns_number_gt                11566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_max     0.664
_reflns_Friedel_fraction_full    0.686

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         15146
_refine_ls_number_parameters     1142
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_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 0.3684(12) 0.9401(5) 0.3054(6) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.4548 0.9268 0.3086 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3153(12) 0.9484(6) 0.3595(6) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.3661 0.9404 0.3984 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1239(13) 0.9768(5) 0.3002(6) 0.053(4) Uani 1 1 d . . . . .
H3 H 0.0360 0.9876 0.2971 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1773(11) 0.9712(4) 0.2447(6) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.1063(11) 0.9873(5) 0.1829(6) 0.040(3) Uani 1 1 d . . . . .
C6 C -0.0162(11) 1.0147(5) 0.1724(6) 0.037(3) Uani 1 1 d . . . . .
H6 H -0.0586 1.0223 0.2069 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0785(11) 1.0314(5) 0.1134(6) 0.034(3) Uani 1 1 d . . . . .
C8 C -0.0126(13) 1.0185(5) 0.0622(6) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.1111(13) 0.9903(5) 0.0753(6) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.1541 0.9811 0.0414 0.055 Uiso 1 1 calc R U . . .
C10 C -0.2084(12) 1.0656(6) 0.1011(7) 0.053(4) Uani 1 1 d . . . . .
H10A H -0.2030 1.1051 0.1248 0.063 Uiso 1 1 calc R U . . .
H10B H -0.2757 1.0394 0.1150 0.063 Uiso 1 1 calc R U . . .
C11 C -0.2438(13) 1.0795(6) 0.0307(7) 0.056(4) Uani 1 1 d . . . . .
H11 H -0.3278 1.1011 0.0182 0.067 Uiso 1 1 calc R U . . .
C12 C -0.2233(15) 1.0192(6) -0.0079(8) 0.076(5) Uani 1 1 d . . . . .
H12A H -0.2683 1.0200 -0.0511 0.091 Uiso 1 1 calc R U . . .
H12B H -0.2387 0.9796 0.0129 0.091 Uiso 1 1 calc R U . . .
C13 C -0.0778(15) 1.0393(6) -0.0002(6) 0.062(4) Uani 1 1 d . . . . .
H13 H -0.0321 1.0298 -0.0358 0.074 Uiso 1 1 calc R U . . .
C14 C -0.1266(14) 1.1097(6) 0.0044(7) 0.060(4) Uani 1 1 d . . . . .
C15 C -0.0360(13) 1.1554(6) 0.0450(7) 0.073(5) Uani 1 1 d . . . . .
H15A H 0.0362 1.1660 0.0238 0.109 Uiso 1 1 calc R U . . .
H15B H -0.0039 1.1356 0.0848 0.109 Uiso 1 1 calc R U . . .
H15C H -0.0832 1.1933 0.0521 0.109 Uiso 1 1 calc R U . . .
C16 C -0.1644(16) 1.1375(7) -0.0621(8) 0.099(6) Uani 1 1 d . . . . .
H16A H -0.2080 1.1775 -0.0594 0.148 Uiso 1 1 calc R U . . .
H16B H -0.2218 1.1086 -0.0876 0.148 Uiso 1 1 calc R U . . .
H16C H -0.0870 1.1439 -0.0808 0.148 Uiso 1 1 calc R U . . .
C17 C 0.5677(13) 0.7599(6) 0.2702(7) 0.056(4) Uani 1 1 d . . . . .
H17 H 0.6025 0.8005 0.2773 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6065(14) 0.7114(8) 0.3133(7) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.6714 0.7188 0.3476 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5493(18) 0.6530(8) 0.3051(9) 0.088(6) Uani 1 1 d . . . . .
H19 H 0.5725 0.6213 0.3349 0.105 Uiso 1 1 calc R U . . .
C20 C 0.4576(18) 0.6407(6) 0.2530(9) 0.086(6) Uani 1 1 d . . . . .
H20 H 0.4199 0.6006 0.2473 0.103 Uiso 1 1 calc R U . . .
C21 C 0.4219(16) 0.6871(7) 0.2099(7) 0.067(4) Uani 1 1 d . . . . .
H21 H 0.3592 0.6784 0.1749 0.080 Uiso 1 1 calc R U . . .
C22 C 0.4776(12) 0.7477(5) 0.2169(6) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.4371(11) 0.7999(5) 0.1701(6) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.4101(12) 0.7869(5) 0.1053(7) 0.048(4) Uani 1 1 d . . . . .
H24 H 0.4285 0.7462 0.0922 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3575(11) 0.8305(5) 0.0588(6) 0.039(3) Uani 1 1 d . . . . .
C26 C 0.3297(12) 0.8086(6) -0.0080(6) 0.045(3) Uani 1 1 d . . . . .
C27 C 0.3898(13) 0.7568(6) -0.0312(7) 0.054(4) Uani 1 1 d . . . . .
H27 H 0.4509 0.7334 -0.0042 0.065 Uiso 1 1 calc R U . . .
C28 C 0.3602(16) 0.7392(7) -0.0942(8) 0.067(4) Uani 1 1 d . . . . .
H28 H 0.4041 0.7054 -0.1096 0.081 Uiso 1 1 calc R U . . .
C29 C 0.267(2) 0.7713(8) -0.1331(9) 0.084(6) Uani 1 1 d . . . . .
H29 H 0.2458 0.7588 -0.1750 0.101 Uiso 1 1 calc R U . . .
C30 C 0.2047(16) 0.8216(8) -0.1116(7) 0.080(5) Uani 1 1 d . . . . .
H30 H 0.1404 0.8432 -0.1387 0.096 Uiso 1 1 calc R U . . .
C31 C 0.2370(15) 0.8409(6) -0.0488(7) 0.065(4) Uani 1 1 d . . . . .
H31 H 0.1955 0.8760 -0.0345 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6880(13) 0.9883(6) 0.3521(7) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.6273 1.0176 0.3328 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7271(15) 0.9903(7) 0.4160(8) 0.071(4) Uani 1 1 d . . . . .
H33 H 0.6913 1.0210 0.4395 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8170(15) 0.9489(8) 0.4465(7) 0.072(4) Uani 1 1 d . . . . .
H34 H 0.8416 0.9502 0.4901 0.086 Uiso 1 1 calc R U . . .
C35 C 0.8692(14) 0.9054(8) 0.4099(8) 0.082(5) Uani 1 1 d . . . . .
H35 H 0.9324 0.8774 0.4295 0.099 Uiso 1 1 calc R U . . .
C36 C 0.8320(13) 0.9009(6) 0.3445(7) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.8694 0.8708 0.3211 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7385(10) 0.9425(5) 0.3158(6) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.6862(11) 0.9385(4) 0.2466(6) 0.040(3) Uani 1 1 d . . . . .
C39 C 0.7480(11) 0.9026(6) 0.2053(6) 0.047(3) Uani 1 1 d . . . . .
H39 H 0.8233 0.8805 0.2221 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7046(11) 0.8975(5) 0.1401(6) 0.041(3) Uani 1 1 d . . . . .
C41 C 0.7851(13) 0.8633(5) 0.0984(6) 0.043(3) Uani 1 1 d . . . . .
C42 C 0.9189(14) 0.8516(5) 0.1159(7) 0.058(4) Uani 1 1 d . . . . .
H42 H 0.9590 0.8615 0.1566 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9916(15) 0.8260(7) 0.0745(10) 0.082(5) Uani 1 1 d . . . . .
H43 H 1.0813 0.8208 0.0861 0.098 Uiso 1 1 calc R U . . .
C44 C 0.9317(18) 0.8078(6) 0.0153(10) 0.084(6) Uani 1 1 d . . . . .
H44 H 0.9811 0.7889 -0.0124 0.101 Uiso 1 1 calc R U . . .
C45 C 0.8035(19) 0.8170(6) -0.0030(8) 0.075(5) Uani 1 1 d . . . . .
H45 H 0.7639 0.8046 -0.0431 0.090 Uiso 1 1 calc R U . . .
C46 C 0.7290(16) 0.8456(6) 0.0390(8) 0.062(4) Uani 1 1 d . . . . .
H46 H 0.6401 0.8526 0.0261 0.075 Uiso 1 1 calc R U . . .
C47 C 0.3069(13) 1.1456(6) 0.2674(7) 0.060(4) Uani 1 1 d . . . . .
H47 H 0.3012 1.1028 0.2776 0.072 Uiso 1 1 calc R U . . .
C48 C 0.2893(15) 1.1902(8) 0.3127(7) 0.077(5) Uani 1 1 d . . . . .
H48 H 0.2767 1.1776 0.3529 0.092 Uiso 1 1 calc R U . . .
C49 C 0.2909(17) 1.2536(8) 0.2971(9) 0.091(6) Uani 1 1 d . . . . .
H49 H 0.2753 1.2849 0.3256 0.109 Uiso 1 1 calc R U . . .
C50 C 0.316(2) 1.2691(7) 0.2384(10) 0.116(8) Uani 1 1 d . . . . .
H50 H 0.3188 1.3118 0.2273 0.139 Uiso 1 1 calc R U . . .
C51 C 0.3373(17) 1.2239(6) 0.1954(8) 0.090(6) Uani 1 1 d . . . . .
H51 H 0.3557 1.2364 0.1561 0.108 Uiso 1 1 calc R U . . .
C52 C 0.3318(13) 1.1605(5) 0.2093(6) 0.048(3) Uani 1 1 d . . . . .
C53 C 0.3591(11) 1.1105(5) 0.1639(7) 0.042(3) Uani 1 1 d . . . . .
C54 C 0.3473(13) 1.1223(5) 0.1005(7) 0.052(4) Uani 1 1 d . . . . .
H54 H 0.3206 1.1628 0.0867 0.063 Uiso 1 1 calc R U . . .
C55 C 0.3722(11) 1.0782(6) 0.0545(7) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.3523(12) 1.0947(6) -0.0144(7) 0.042(3) Uani 1 1 d . . . . .
C57 C 0.3014(14) 1.1526(6) -0.0366(7) 0.063(4) Uani 1 1 d . . . . .
H57 H 0.2791 1.1829 -0.0085 0.076 Uiso 1 1 calc R U . . .
C58 C 0.2836(16) 1.1653(7) -0.1003(8) 0.076(5) Uani 1 1 d . . . . .
H58 H 0.2468 1.2041 -0.1144 0.092 Uiso 1 1 calc R U . . .
C59 C 0.3183(17) 1.1228(9) -0.1443(9) 0.093(6) Uani 1 1 d . . . . .
H59 H 0.3069 1.1322 -0.1872 0.111 Uiso 1 1 calc R U . . .
C60 C 0.371(2) 1.0657(9) -0.1207(9) 0.103(7) Uani 1 1 d . . . . .
H60 H 0.3945 1.0354 -0.1484 0.123 Uiso 1 1 calc R U . . .
C61 C 0.3886(16) 1.0528(7) -0.0582(8) 0.075(5) Uani 1 1 d . . . . .
H61 H 0.4266 1.0142 -0.0441 0.090 Uiso 1 1 calc R U . . .
C62 C -0.0156(14) 1.0301(6) 0.6741(7) 0.062(4) Uani 1 1 d . . . . .
H62 H -0.0311 1.0326 0.6303 0.075 Uiso 1 1 calc R U . . .
C63 C -0.0591(17) 1.0791(8) 0.7089(10) 0.094(6) Uani 1 1 d . . . . .
H63 H -0.1043 1.1135 0.6888 0.112 Uiso 1 1 calc R U . . .
C64 C -0.0341(18) 1.0758(9) 0.7738(10) 0.090(6) Uani 1 1 d . . . . .
H64 H -0.0605 1.1088 0.7978 0.108 Uiso 1 1 calc R U . . .
C65 C 0.0297(19) 1.0240(8) 0.8032(8) 0.094(6) Uani 1 1 d . . . . .
H65 H 0.0437 1.0211 0.8470 0.113 Uiso 1 1 calc R U . . .
C66 C 0.0723(17) 0.9766(7) 0.7675(8) 0.084(5) Uani 1 1 d . . . . .
H66 H 0.1180 0.9424 0.7877 0.100 Uiso 1 1 calc R U . . .
C67 C 0.0493(13) 0.9783(5) 0.7022(7) 0.050(3) Uani 1 1 d . . . . .
C68 C 0.0943(12) 0.9281(6) 0.6608(6) 0.047(3) Uani 1 1 d . . . . .
C69 C 0.1136(12) 0.8662(6) 0.6837(6) 0.051(3) Uani 1 1 d . . . . .
H69 H 0.0882 0.8572 0.7225 0.062 Uiso 1 1 calc R U . . .
C70 C 0.1683(11) 0.8163(5) 0.6528(6) 0.039(3) Uani 1 1 d . . . . .
C71 C 0.1823(13) 0.7517(6) 0.6818(6) 0.047(3) Uani 1 1 d . . . . .
C72 C 0.0805(13) 0.7220(6) 0.7075(7) 0.060(4) Uani 1 1 d . . . . .
H72 H 0.0018 0.7434 0.7075 0.073 Uiso 1 1 calc R U . . .
C73 C 0.0959(15) 0.6631(7) 0.7321(8) 0.073(5) Uani 1 1 d . . . . .
H73 H 0.0274 0.6440 0.7484 0.088 Uiso 1 1 calc R U . . .
C74 C 0.2126(18) 0.6306(7) 0.7332(8) 0.084(5) Uani 1 1 d . . . . .
H74 H 0.2210 0.5894 0.7492 0.100 Uiso 1 1 calc R U . . .
C75 C 0.3148(15) 0.6586(7) 0.7113(8) 0.073(4) Uani 1 1 d . . . . .
H75 H 0.3949 0.6378 0.7143 0.087 Uiso 1 1 calc R U . . .
C76 C 0.2976(13) 0.7196(6) 0.6839(7) 0.059(4) Uani 1 1 d . . . . .
H76 H 0.3660 0.7382 0.6670 0.070 Uiso 1 1 calc R U . . .
C77 C 0.5016(16) 1.0963(7) 0.4850(9) 0.080(5) Uani 1 1 d . . . . .
H77 H 0.4178 1.0826 0.4684 0.096 Uiso 1 1 calc R U . . .
C78 C 0.5570(18) 1.1427(8) 0.4538(9) 0.095(6) Uani 1 1 d . . . . .
H78 H 0.5118 1.1593 0.4165 0.114 Uiso 1 1 calc R U . . .
C79 C 0.683(2) 1.1658(7) 0.4779(10) 0.084(6) Uani 1 1 d . . . . .
H79 H 0.7216 1.1983 0.4580 0.101 Uiso 1 1 calc R U . . .
C80 C 0.7451(18) 1.1383(7) 0.5313(9) 0.088(6) Uani 1 1 d . . . . .
H80 H 0.8294 1.1514 0.5478 0.105 Uiso 1 1 calc R U . . .
C81 C 0.6854(16) 1.0910(7) 0.5619(8) 0.078(5) Uani 1 1 d . . . . .
H81 H 0.7303 1.0739 0.5991 0.094 Uiso 1 1 calc R U . . .
C82 C 0.5622(13) 1.0686(6) 0.5393(7) 0.052(3) Uani 1 1 d . . . . .
C83 C 0.4972(14) 1.0175(5) 0.5711(6) 0.048(3) Uani 1 1 d . . . . .
C84 C 0.5517(12) 0.9973(5) 0.6315(6) 0.049(3) Uani 1 1 d . . . . .
H84 H 0.6320 1.0140 0.6496 0.059 Uiso 1 1 calc R U . . .
C85 C 0.4889(13) 0.9517(6) 0.6670(6) 0.051(3) Uani 1 1 d . . . . .
C86 C 0.5471(15) 0.9407(5) 0.7356(7) 0.053(4) Uani 1 1 d . . . . .
C87 C 0.6709(13) 0.9561(7) 0.7629(6) 0.066(4) Uani 1 1 d . . . . .
H87 H 0.7279 0.9744 0.7385 0.080 Uiso 1 1 calc R U . . .
C88 C 0.713(2) 0.9453(8) 0.8252(8) 0.109(7) Uani 1 1 d . . . . .
H88 H 0.7969 0.9571 0.8430 0.131 Uiso 1 1 calc R U . . .
C89 C 0.6337(19) 0.9177(8) 0.8619(8) 0.097(6) Uani 1 1 d . . . . .
H89 H 0.6645 0.9089 0.9041 0.116 Uiso 1 1 calc R U . . .
C90 C 0.5069(17) 0.9025(9) 0.8361(7) 0.083(5) Uani 1 1 d . . . . .
H90 H 0.4505 0.8842 0.8607 0.100 Uiso 1 1 calc R U . . .
C91 C 0.4654(14) 0.9150(7) 0.7733(6) 0.067(4) Uani 1 1 d . . . . .
H91 H 0.3794 0.9058 0.7560 0.081 Uiso 1 1 calc R U . . .
C92 C 0.2258(15) 0.7892(6) 0.3128(7) 0.067(4) Uani 1 1 d . . . . .
H92 H 0.3109 0.8018 0.3100 0.080 Uiso 1 1 calc R U . . .
C93 C 0.1421(18) 0.7688(7) 0.2592(8) 0.083(5) Uani 1 1 d . . . . .
H93 H 0.1728 0.7690 0.2207 0.100 Uiso 1 1 calc R U . . .
C94 C 0.0190(19) 0.7490(7) 0.2605(9) 0.084(6) Uani 1 1 d . . . . .
H94 H -0.0350 0.7358 0.2240 0.100 Uiso 1 1 calc R U . . .
C95 C -0.0245(15) 0.7490(6) 0.3193(11) 0.086(6) Uani 1 1 d . . . . .
H95 H -0.1082 0.7346 0.3223 0.103 Uiso 1 1 calc R U . . .
C96 C 0.0557(12) 0.7702(6) 0.3730(8) 0.062(4) Uani 1 1 d . . . . .
H96 H 0.0243 0.7707 0.4114 0.075 Uiso 1 1 calc R U . . .
C97 C 0.1804(12) 0.7904(5) 0.3705(7) 0.045(3) Uani 1 1 d . . . . .
C98 C 0.2633(13) 0.8155(5) 0.4283(6) 0.046(3) Uani 1 1 d . . . . .
C99 C 0.3963(12) 0.8015(6) 0.4396(7) 0.055(4) Uani 1 1 d . . . . .
H99 H 0.4304 0.7765 0.4103 0.066 Uiso 1 1 calc R U . . .
C100 C 0.4818(12) 0.8231(6) 0.4927(7) 0.047(3) Uani 1 1 d . . . . .
C101 C 0.6212(13) 0.8026(6) 0.5046(7) 0.053(3) Uani 1 1 d . . . . .
C102 C 0.6615(14) 0.7466(7) 0.4802(7) 0.071(4) Uani 1 1 d . . . . .
H102 H 0.6008 0.7211 0.4553 0.085 Uiso 1 1 calc R U . . .
C103 C 0.7942(16) 0.7275(7) 0.4927(8) 0.079(5) Uani 1 1 d . . . . .
H103 H 0.8220 0.6908 0.4745 0.094 Uiso 1 1 calc R U . . .
C104 C 0.8806(16) 0.7640(8) 0.5321(9) 0.088(6) Uani 1 1 d . . . . .
H104 H 0.9673 0.7511 0.5419 0.105 Uiso 1 1 calc R U . . .
C105 C 0.8429(16) 0.8173(8) 0.5565(8) 0.082(5) Uani 1 1 d . . . . .
H105 H 0.9041 0.8422 0.5819 0.099 Uiso 1 1 calc R U . . .
C106 C 0.7140(15) 0.8366(6) 0.5448(7) 0.061(4) Uani 1 1 d . . . . .
H106 H 0.6890 0.8731 0.5642 0.073 Uiso 1 1 calc R U . . .
C107 C 0.0967(15) 1.0404(7) 0.4926(7) 0.077(5) Uani 1 1 d . . . . .
H10C H 0.1717 1.0624 0.5156 0.093 Uiso 1 1 calc R U . . .
H10D H 0.0300 1.0383 0.5197 0.093 Uiso 1 1 calc R U . . .
C108 C 0.0447(17) 1.0784(7) 0.4349(8) 0.098(6) Uani 1 1 d . . . . .
H10E H 0.1142 1.0867 0.4111 0.148 Uiso 1 1 calc R U . . .
H10F H 0.0102 1.1180 0.4473 0.148 Uiso 1 1 calc R U . . .
H10G H -0.0234 1.0549 0.4093 0.148 Uiso 1 1 calc R U . . .
N1 N 0.2998(9) 0.9504(5) 0.2485(4) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.1713(9) 0.9759(3) 0.1331(5) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.1918(11) 0.9677(5) 0.3573(5) 0.059(3) Uani 1 1 d . . . . .
O1 O 0.4338(8) 0.8549(3) 0.1942(4) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.3326(7) 0.8882(3) 0.0704(4) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.5841(7) 0.9702(3) 0.2287(4) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.5984(8) 0.9209(3) 0.1124(4) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.3920(9) 1.0558(4) 0.1877(4) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.4089(9) 1.0220(3) 0.0675(4) 0.052(2) Uani 1 1 d . . . . .
O7 O 0.1133(8) 0.9454(4) 0.6072(4) 0.058(2) Uani 1 1 d . . . . .
O8 O 0.2097(8) 0.8227(3) 0.6005(4) 0.050(2) Uani 1 1 d . . . . .
O9 O 0.3928(9) 0.9960(4) 0.5398(4) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.3862(8) 0.9226(4) 0.6460(4) 0.057(2) Uani 1 1 d . . . . .
O11 O 0.2048(8) 0.8514(4) 0.4639(4) 0.052(2) Uani 1 1 d . . . . .
O12 O 0.4489(8) 0.8616(4) 0.5321(5) 0.063(3) Uani 1 1 d . . . . .
O13 O 0.1344(9) 0.9778(4) 0.4793(5) 0.053(3) Uani 1 1 d D . . . .
Yb1 Yb 0.41521(5) 0.95506(2) 0.15051(3) 0.03842(14) Uani 1 1 d . . . . .
Yb2 Yb 0.26690(5) 0.91066(2) 0.55109(3) 0.04691(16) Uani 1 1 d . . . . .
H1D H 0.17(3) 0.944(8) 0.466(13) 0.34(17) 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 N1 1.330(13) . ?
C1 C2 1.370(15) . ?
C1 H1 0.9300 . ?
C2 N3 1.335(14) . ?
C2 H2 0.9300 . ?
C3 N3 1.326(15) . ?
C3 C4 1.395(16) . ?
C3 H3 0.9300 . ?
C4 N1 1.331(13) . ?
C4 C5 1.452(15) . ?
C5 N2 1.369(14) . ?
C5 C6 1.380(15) . ?
C6 C7 1.373(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(17) . ?
C7 C10 1.511(15) . ?
C8 C9 1.399(16) . ?
C8 C13 1.469(17) . ?
C9 N2 1.334(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.527(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.547(18) . ?
C11 C14 1.549(19) . ?
C11 H11 0.9800 . ?
C12 C13 1.548(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.572(16) . ?
C13 H13 0.9800 . ?
C14 C15 1.518(18) . ?
C14 C16 1.535(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.383(16) . ?
C17 C18 1.393(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.502(15) . ?
C23 O1 1.270(12) . ?
C23 C24 1.401(17) . ?
C24 C25 1.402(16) . ?
C24 H24 0.9300 . ?
C25 O2 1.272(12) . ?
C25 C26 1.489(17) . ?
C26 C31 1.373(17) . ?
C26 C27 1.386(16) . ?
C27 C28 1.388(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.36(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(19) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.369(18) . ?
C32 C37 1.391(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.37(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.501(15) . ?
C38 O3 1.258(12) . ?
C38 C39 1.393(15) . ?
C39 C40 1.405(16) . ?
C39 H39 0.9300 . ?
C40 O4 1.266(13) . ?
C40 C41 1.497(15) . ?
C41 C46 1.367(18) . ?
C41 C42 1.399(16) . ?
C42 C43 1.360(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.38(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.34(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.410(19) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.348(17) . ?
C47 C48 1.383(18) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(19) . ?
C48 H48 0.9300 . ?
C49 C50 1.36(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.37(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.369(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.491(16) . ?
C53 O5 1.282(12) . ?
C53 C54 1.369(17) . ?
C54 C55 1.406(17) . ?
C54 H54 0.9300 . ?
C55 O6 1.260(13) . ?
C55 C56 1.502(18) . ?
C56 C57 1.381(16) . ?
C56 C61 1.381(19) . ?
C57 C58 1.375(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.39(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.38(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.35(2) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C67 1.369(16) . ?
C62 C63 1.387(18) . ?
C62 H62 0.9300 . ?
C63 C64 1.38(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.38(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.370(19) . ?
C65 H65 0.9300 . ?
C66 C67 1.386(18) . ?
C66 H66 0.9300 . ?
C67 C68 1.500(15) . ?
C68 O7 1.250(13) . ?
C68 C69 1.395(15) . ?
C68 Yb2 3.189(13) . ?
C69 C70 1.406(16) . ?
C69 H69 0.9300 . ?
C70 O8 1.267(13) . ?
C70 C71 1.493(16) . ?
C71 C76 1.367(16) . ?
C71 C72 1.408(17) . ?
C72 C73 1.347(16) . ?
C72 H72 0.9300 . ?
C73 C74 1.384(19) . ?
C73 H73 0.9300 . ?
C74 C75 1.357(19) . ?
C74 H74 0.9300 . ?
C75 C76 1.410(17) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.36(2) . ?
C77 C82 1.364(19) . ?
C77 H77 0.9300 . ?
C78 C79 1.41(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.35(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.390(19) . ?
C80 H80 0.9300 . ?
C81 C82 1.375(18) . ?
C81 H81 0.9300 . ?
C82 C83 1.488(17) . ?
C83 O9 1.264(14) . ?
C83 C84 1.396(16) . ?
C84 C85 1.440(17) . ?
C84 H84 0.9300 . ?
C85 O10 1.250(13) . ?
C85 C86 1.519(17) . ?
C86 C87 1.363(16) . ?
C86 C91 1.369(17) . ?
C87 C88 1.358(18) . ?
C87 H87 0.9300 . ?
C88 C89 1.35(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.38(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.373(17) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C97 1.391(18) . ?
C92 C93 1.395(19) . ?
C92 H92 0.9300 . ?
C93 C94 1.35(2) . ?
C93 H93 0.9300 . ?
C94 C95 1.40(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.38(2) . ?
C95 H95 0.9300 . ?
C96 C97 1.369(16) . ?
C96 H96 0.9300 . ?
C97 C98 1.489(17) . ?
C98 O11 1.290(14) . ?
C98 C99 1.392(16) . ?
C99 C100 1.406(17) . ?
C99 H99 0.9300 . ?
C100 O12 1.255(14) . ?
C100 C101 1.489(17) . ?
C101 C102 1.379(18) . ?
C101 C106 1.385(18) . ?
C102 C103 1.416(18) . ?
C102 H102 0.9300 . ?
C103 C104 1.37(2) . ?
C103 H103 0.9300 . ?
C104 C105 1.32(2) . ?
C104 H104 0.9300 . ?
C105 C106 1.379(19) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 O13 1.416(14) . ?
C107 C108 1.500(19) . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
N1 Yb1 2.577(9) . ?
N2 Yb1 2.531(9) . ?
O1 Yb1 2.300(7) . ?
O2 Yb1 2.282(7) . ?
O3 Yb1 2.249(8) . ?
O4 Yb1 2.293(7) . ?
O5 Yb1 2.290(8) . ?
O6 Yb1 2.263(8) . ?
O7 Yb2 2.260(8) . ?
O8 Yb2 2.257(8) . ?
O9 Yb2 2.253(8) . ?
O10 Yb2 2.224(8) . ?
O11 Yb2 2.255(8) . ?
O12 Yb2 2.240(8) . ?
O13 Yb2 2.364(9) . ?
O13 H1D 0.851(14) . ?
Yb2 H1D 2.1(3) . ?

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 C1 C2 121.9(11) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N3 C2 C1 121.1(13) . . ?
N3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N3 C3 C4 123.6(12) . . ?
N3 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
N1 C4 C3 118.3(11) . . ?
N1 C4 C5 118.4(11) . . ?
C3 C4 C5 123.3(11) . . ?
N2 C5 C6 119.9(11) . . ?
N2 C5 C4 115.5(10) . . ?
C6 C5 C4 124.6(12) . . ?
C7 C6 C5 123.0(12) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C6 C7 C8 117.1(11) . . ?
C6 C7 C10 124.0(12) . . ?
C8 C7 C10 118.8(12) . . ?
C9 C8 C7 117.7(12) . . ?
C9 C8 C13 125.8(13) . . ?
C7 C8 C13 116.4(11) . . ?
N2 C9 C8 124.3(12) . . ?
N2 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C7 C10 C11 109.4(11) . . ?
C7 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C7 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 110.0(11) . . ?
C10 C11 C14 110.9(11) . . ?
C12 C11 C14 87.8(11) . . ?
C10 C11 H11 115.0 . . ?
C12 C11 H11 115.0 . . ?
C14 C11 H11 115.0 . . ?
C11 C12 C13 86.1(10) . . ?
C11 C12 H12A 114.3 . . ?
C13 C12 H12A 114.3 . . ?
C11 C12 H12B 114.3 . . ?
C13 C12 H12B 114.3 . . ?
H12A C12 H12B 111.5 . . ?
C8 C13 C12 108.5(12) . . ?
C8 C13 C14 109.2(10) . . ?
C12 C13 C14 87.0(10) . . ?
C8 C13 H13 116.1 . . ?
C12 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C16 109.7(12) . . ?
C15 C14 C11 120.0(13) . . ?
C16 C14 C11 113.1(12) . . ?
C15 C14 C13 117.1(11) . . ?
C16 C14 C13 109.8(12) . . ?
C11 C14 C13 85.1(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.0(12) . . ?
C22 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0(14) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(15) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.0(15) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.3(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 118.2(12) . . ?
C17 C22 C23 120.0(10) . . ?
C21 C22 C23 121.8(12) . . ?
O1 C23 C24 124.5(11) . . ?
O1 C23 C22 114.6(11) . . ?
C24 C23 C22 120.8(10) . . ?
C23 C24 C25 125.1(11) . . ?
C23 C24 H24 117.5 . . ?
C25 C24 H24 117.5 . . ?
O2 C25 C24 123.5(12) . . ?
O2 C25 C26 117.9(11) . . ?
C24 C25 C26 118.6(11) . . ?
C31 C26 C27 117.9(13) . . ?
C31 C26 C25 118.1(12) . . ?
C27 C26 C25 124.0(12) . . ?
C26 C27 C28 121.1(13) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.6(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.8(16) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 119.9(15) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 120.7(13) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C37 120.2(13) . . ?
C33 C32 H32 119.9 . . ?
C37 C32 H32 119.9 . . ?
C34 C33 C32 122.3(14) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 116.9(14) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C34 C35 C36 123.2(14) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 118.1(13) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 C37 C32 119.3(13) . . ?
C36 C37 C38 121.8(11) . . ?
C32 C37 C38 118.9(11) . . ?
O3 C38 C39 122.8(11) . . ?
O3 C38 C37 115.4(10) . . ?
C39 C38 C37 121.9(11) . . ?
C38 C39 C40 124.5(11) . . ?
C38 C39 H39 117.7 . . ?
C40 C39 H39 117.7 . . ?
O4 C40 C39 123.9(11) . . ?
O4 C40 C41 115.5(12) . . ?
C39 C40 C41 120.6(12) . . ?
C46 C41 C42 117.4(13) . . ?
C46 C41 C40 119.5(13) . . ?
C42 C41 C40 123.0(12) . . ?
C43 C42 C41 121.3(15) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.7(15) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.9(16) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.4(17) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 121.1(16) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C52 C47 C48 123.8(13) . . ?
C52 C47 H47 118.1 . . ?
C48 C47 H47 118.1 . . ?
C49 C48 C47 118.6(15) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C50 C49 C48 117.9(14) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 122.0(15) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C52 120.9(16) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 116.7(12) . . ?
C47 C52 C53 121.5(11) . . ?
C51 C52 C53 121.8(13) . . ?
O5 C53 C54 122.4(11) . . ?
O5 C53 C52 115.9(12) . . ?
C54 C53 C52 121.6(11) . . ?
C53 C54 C55 125.4(11) . . ?
C53 C54 H54 117.3 . . ?
C55 C54 H54 117.3 . . ?
O6 C55 C54 123.1(12) . . ?
O6 C55 C56 115.1(12) . . ?
C54 C55 C56 121.8(11) . . ?
C57 C56 C61 117.3(14) . . ?
C57 C56 C55 121.9(13) . . ?
C61 C56 C55 120.8(12) . . ?
C58 C57 C56 119.9(14) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 122.8(15) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C60 C59 C58 116.0(17) . . ?
C60 C59 H59 122.0 . . ?
C58 C59 H59 122.0 . . ?
C61 C60 C59 121.6(17) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C56 122.4(15) . . ?
C60 C61 H61 118.8 . . ?
C56 C61 H61 118.8 . . ?
C67 C62 C63 122.2(16) . . ?
C67 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C64 C63 C62 118.7(17) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C65 C64 C63 120.3(16) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C64 119.5(17) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 121.8(15) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C62 C67 C66 117.4(13) . . ?
C62 C67 C68 118.5(12) . . ?
C66 C67 C68 124.0(13) . . ?
O7 C68 C69 124.2(11) . . ?
O7 C68 C67 116.5(11) . . ?
C69 C68 C67 119.3(11) . . ?
O7 C68 Yb2 33.8(6) . . ?
C69 C68 Yb2 95.0(8) . . ?
C67 C68 Yb2 141.1(8) . . ?
C68 C69 C70 125.1(12) . . ?
C68 C69 H69 117.5 . . ?
C70 C69 H69 117.5 . . ?
O8 C70 C69 123.8(11) . . ?
O8 C70 C71 116.1(10) . . ?
C69 C70 C71 120.1(12) . . ?
C76 C71 C72 118.1(12) . . ?
C76 C71 C70 119.4(12) . . ?
C72 C71 C70 122.5(12) . . ?
C73 C72 C71 120.7(13) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C74 120.7(14) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 120.3(15) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 118.9(14) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C71 C76 C75 121.1(13) . . ?
C71 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C78 C77 C82 123.6(17) . . ?
C78 C77 H77 118.2 . . ?
C82 C77 H77 118.2 . . ?
C77 C78 C79 120.1(17) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C80 C79 C78 117.0(16) . . ?
C80 C79 H79 121.5 . . ?
C78 C79 H79 121.5 . . ?
C79 C80 C81 121.2(17) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C82 C81 C80 122.3(16) . . ?
C82 C81 H81 118.8 . . ?
C80 C81 H81 118.8 . . ?
C77 C82 C81 115.6(14) . . ?
C77 C82 C83 121.3(14) . . ?
C81 C82 C83 123.1(14) . . ?
O9 C83 C84 125.0(11) . . ?
O9 C83 C82 115.1(12) . . ?
C84 C83 C82 119.9(12) . . ?
C83 C84 C85 122.8(12) . . ?
C83 C84 H84 118.6 . . ?
C85 C84 H84 118.6 . . ?
O10 C85 C84 124.4(12) . . ?
O10 C85 C86 117.4(12) . . ?
C84 C85 C86 118.1(12) . . ?
C87 C86 C91 117.8(14) . . ?
C87 C86 C85 125.7(13) . . ?
C91 C86 C85 116.4(13) . . ?
C88 C87 C86 121.0(15) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C89 C88 C87 121.2(17) . . ?
C89 C88 H88 119.4 . . ?
C87 C88 H88 119.4 . . ?
C88 C89 C90 119.3(16) . . ?
C88 C89 H89 120.4 . . ?
C90 C89 H89 120.4 . . ?
C91 C90 C89 118.8(15) . . ?
C91 C90 H90 120.6 . . ?
C89 C90 H90 120.6 . . ?
C86 C91 C90 121.8(14) . . ?
C86 C91 H91 119.1 . . ?
C90 C91 H91 119.1 . . ?
C97 C92 C93 119.1(15) . . ?
C97 C92 H92 120.4 . . ?
C93 C92 H92 120.4 . . ?
C94 C93 C92 123.2(18) . . ?
C94 C93 H93 118.4 . . ?
C92 C93 H93 118.4 . . ?
C93 C94 C95 117.1(16) . . ?
C93 C94 H94 121.5 . . ?
C95 C94 H94 121.5 . . ?
C96 C95 C94 120.9(16) . . ?
C96 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C97 C96 C95 121.0(16) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C96 C97 C92 118.7(14) . . ?
C96 C97 C98 120.1(14) . . ?
C92 C97 C98 121.1(12) . . ?
O11 C98 C99 124.3(12) . . ?
O11 C98 C97 116.0(11) . . ?
C99 C98 C97 119.7(12) . . ?
C98 C99 C100 123.6(13) . . ?
C98 C99 H99 118.2 . . ?
C100 C99 H99 118.2 . . ?
O12 C100 C99 123.5(12) . . ?
O12 C100 C101 115.4(12) . . ?
C99 C100 C101 121.1(12) . . ?
C102 C101 C106 117.0(13) . . ?
C102 C101 C100 121.7(13) . . ?
C106 C101 C100 121.1(13) . . ?
C101 C102 C103 120.9(14) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 118.6(14) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C105 C104 C103 121.1(16) . . ?
C105 C104 H104 119.4 . . ?
C103 C104 H104 119.4 . . ?
C104 C105 C106 120.9(16) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 121.3(14) . . ?
C105 C106 H106 119.3 . . ?
C101 C106 H106 119.3 . . ?
O13 C107 C108 113.8(13) . . ?
O13 C107 H10C 108.8 . . ?
C108 C107 H10C 108.8 . . ?
O13 C107 H10D 108.8 . . ?
C108 C107 H10D 108.8 . . ?
H10C C107 H10D 107.7 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C1 N1 C4 118.6(11) . . ?
C1 N1 Yb1 120.4(8) . . ?
C4 N1 Yb1 119.7(8) . . ?
C9 N2 C5 118.0(10) . . ?
C9 N2 Yb1 119.2(8) . . ?
C5 N2 Yb1 121.0(8) . . ?
C3 N3 C2 116.3(12) . . ?
C23 O1 Yb1 132.4(8) . . ?
C25 O2 Yb1 132.2(7) . . ?
C38 O3 Yb1 132.1(7) . . ?
C40 O4 Yb1 131.3(8) . . ?
C53 O5 Yb1 136.5(8) . . ?
C55 O6 Yb1 136.7(8) . . ?
C68 O7 Yb2 128.3(8) . . ?
C70 O8 Yb2 130.6(7) . . ?
C83 O9 Yb2 133.5(8) . . ?
C85 O10 Yb2 134.9(8) . . ?
C98 O11 Yb2 135.6(8) . . ?
C100 O12 Yb2 138.0(8) . . ?
C107 O13 Yb2 125.0(8) . . ?
C107 O13 H1D 167(10) . . ?
Yb2 O13 H1D 60(10) . . ?
O3 Yb1 O6 115.0(3) . . ?
O3 Yb1 O2 143.7(2) . . ?
O6 Yb1 O2 80.2(3) . . ?
O3 Yb1 O5 73.8(3) . . ?
O6 Yb1 O5 73.0(3) . . ?
O2 Yb1 O5 141.8(3) . . ?
O3 Yb1 O4 73.8(3) . . ?
O6 Yb1 O4 80.7(3) . . ?
O2 Yb1 O4 76.8(3) . . ?
O5 Yb1 O4 123.4(3) . . ?
O3 Yb1 O1 79.6(3) . . ?
O6 Yb1 O1 151.6(3) . . ?
O2 Yb1 O1 75.0(3) . . ?
O5 Yb1 O1 135.4(3) . . ?
O4 Yb1 O1 80.6(3) . . ?
O3 Yb1 N2 136.6(3) . . ?
O6 Yb1 N2 82.6(3) . . ?
O2 Yb1 N2 75.4(3) . . ?
O5 Yb1 N2 74.6(3) . . ?
O4 Yb1 N2 149.5(3) . . ?
O1 Yb1 N2 103.7(3) . . ?
O3 Yb1 N1 78.6(3) . . ?
O6 Yb1 N1 134.9(3) . . ?
O2 Yb1 N1 115.1(3) . . ?
O5 Yb1 N1 70.3(3) . . ?
O4 Yb1 N1 142.5(3) . . ?
O1 Yb1 N1 69.7(3) . . ?
N2 Yb1 N1 63.2(3) . . ?
O10 Yb2 O12 81.7(3) . . ?
O10 Yb2 O9 76.2(3) . . ?
O12 Yb2 O9 80.3(3) . . ?
O10 Yb2 O11 150.1(3) . . ?
O12 Yb2 O11 74.6(3) . . ?
O9 Yb2 O11 116.5(3) . . ?
O10 Yb2 O8 79.1(3) . . ?
O12 Yb2 O8 89.8(3) . . ?
O9 Yb2 O8 154.4(3) . . ?
O11 Yb2 O8 82.8(3) . . ?
O10 Yb2 O7 79.2(3) . . ?
O12 Yb2 O7 158.0(3) . . ?
O9 Yb2 O7 105.5(3) . . ?
O11 Yb2 O7 119.1(3) . . ?
O8 Yb2 O7 75.9(3) . . ?
O10 Yb2 O13 135.4(3) . . ?
O12 Yb2 O13 125.2(4) . . ?
O9 Yb2 O13 75.0(3) . . ?
O11 Yb2 O13 74.2(3) . . ?
O8 Yb2 O13 128.9(3) . . ?
O7 Yb2 O13 76.7(3) . . ?
O10 Yb2 C68 66.8(3) . . ?
O12 Yb2 C68 140.4(3) . . ?
O9 Yb2 C68 112.8(3) . . ?
O11 Yb2 C68 123.7(3) . . ?
O8 Yb2 C68 61.9(3) . . ?
O7 Yb2 C68 17.9(3) . . ?
O13 Yb2 C68 94.5(3) . . ?
O10 Yb2 H1D 154(5) . . ?
O12 Yb2 H1D 108(5) . . ?
O9 Yb2 H1D 81(8) . . ?
O11 Yb2 H1D 55(3) . . ?
O8 Yb2 H1D 124(8) . . ?
O7 Yb2 H1D 94(5) . . ?
O13 Yb2 H1D 20.8(13) . . ?
C68 Yb2 H1D 111(6) . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.095


# start Validation Reply Form
_vrf_PLAT342_L-2                 
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PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.02063 Ang.
RESPONSE: Disorder for which no additional modelling is proposed.
;
# end Validation Reply Form

