# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ybcp2ip
_database_code_depnum_ccdc_archive 'CCDC 1552992'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-12-21 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         ?
_chemical_formula_sum            'C38 H52 N2 Yb'
_chemical_formula_weight         709.85

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9338(12)
_cell_length_b                   12.7510(9)
_cell_length_c                   17.6244(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.707(2)
_cell_angle_gamma                90
_cell_volume                     3317.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9159
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      33.09

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.847
_shelx_estimated_absorpt_T_min   0.280
_shelx_estimated_absorpt_T_max   0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3243
_exptl_absorpt_correction_T_max  0.4676
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42132
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8805
_reflns_number_gt                7813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+3.4623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8805
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_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 0.73093(2) 0.59194(2) 0.26979(2) 0.01071(4) Uani 1 1 d . . . . .
N1 N 0.67745(14) 0.49315(16) 0.16152(11) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.71920(14) 0.41495(15) 0.31095(12) 0.0127(4) Uani 1 1 d . . . . .
C1 C 0.66808(17) 0.5174(2) 0.08607(14) 0.0176(5) Uani 1 1 d . . . . .
H1A H 0.6968 0.5791 0.0716 0.021 Uiso 1 1 calc R U . . .
C2 C 0.61942(18) 0.4580(2) 0.02913(14) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.6174 0.4763 -0.0234 0.026 Uiso 1 1 calc R U . . .
C3 C 0.57247(19) 0.3692(2) 0.05038(15) 0.0219(5) Uani 1 1 d . . . . .
H3A H 0.5367 0.3280 0.0124 0.026 Uiso 1 1 calc R U . . .
C4 C 0.57906(18) 0.3433(2) 0.12619(15) 0.0188(5) Uani 1 1 d . . . . .
H4A H 0.5463 0.2851 0.1414 0.023 Uiso 1 1 calc R U . . .
C5 C 0.63514(16) 0.40362(18) 0.18213(14) 0.0139(4) Uani 1 1 d . . . . .
C6 C 0.65662(16) 0.36854(19) 0.25848(14) 0.0143(4) Uani 1 1 d . . . . .
H1 H 0.630(2) 0.306(3) 0.268(2) 0.026(9) Uiso 1 1 d . . . . .
C7 C 0.76007(16) 0.34201(19) 0.36783(13) 0.0150(4) Uani 1 1 d . . . . .
C8 C 0.76181(18) 0.3612(2) 0.44683(14) 0.0196(5) Uani 1 1 d . . . . .
C9 C 0.8011(2) 0.2879(2) 0.50028(16) 0.0314(7) Uani 1 1 d . . . . .
H9A H 0.8019 0.3013 0.5534 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8388(3) 0.1965(3) 0.47826(18) 0.0399(8) Uani 1 1 d . . . . .
H10A H 0.8646 0.1470 0.5156 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8387(2) 0.1779(2) 0.40106(17) 0.0308(7) Uani 1 1 d . . . . .
H11A H 0.8650 0.1151 0.3857 0.037 Uiso 1 1 calc R U . . .
C12 C 0.80090(18) 0.24900(19) 0.34514(15) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.71783(18) 0.4567(2) 0.47658(14) 0.0193(5) Uani 1 1 d . . . . .
H13A H 0.6975 0.5040 0.4320 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7842(2) 0.5179(2) 0.53501(15) 0.0236(5) Uani 1 1 d . . . . .
H14A H 0.8345 0.5437 0.5103 0.035 Uiso 1 1 calc R U . . .
H14B H 0.8078 0.4717 0.5779 0.035 Uiso 1 1 calc R U . . .
H14C H 0.7528 0.5774 0.5543 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6338(2) 0.4240(2) 0.51159(17) 0.0266(6) Uani 1 1 d . . . . .
H15A H 0.6045 0.4866 0.5288 0.040 Uiso 1 1 calc R U . . .
H15B H 0.6522 0.3774 0.5554 0.040 Uiso 1 1 calc R U . . .
H15C H 0.5912 0.3871 0.4728 0.040 Uiso 1 1 calc R U . . .
C16 C 0.80863(17) 0.2219(2) 0.26165(14) 0.0173(5) Uani 1 1 d . . . . .
H16A H 0.7917 0.2855 0.2294 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7433(2) 0.1331(2) 0.23216(17) 0.0273(6) Uani 1 1 d . . . . .
H17A H 0.6812 0.1540 0.2366 0.041 Uiso 1 1 calc R U . . .
H17B H 0.7592 0.0698 0.2627 0.041 Uiso 1 1 calc R U . . .
H17C H 0.7478 0.1188 0.1782 0.041 Uiso 1 1 calc R U . . .
C18 C 0.9049(2) 0.1896(2) 0.25166(19) 0.0284(6) Uani 1 1 d . . . . .
H18A H 0.9482 0.2409 0.2772 0.043 Uiso 1 1 calc R U . . .
H18B H 0.9098 0.1870 0.1969 0.043 Uiso 1 1 calc R U . . .
H18C H 0.9184 0.1202 0.2745 0.043 Uiso 1 1 calc R U . . .
C19 C 0.56573(16) 0.6189(2) 0.30706(14) 0.0154(5) Uani 1 1 d . . . . .
C20 C 0.62236(17) 0.6919(2) 0.35236(14) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.64898(17) 0.7690(2) 0.30234(15) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.61112(17) 0.74278(19) 0.22625(15) 0.0175(5) Uani 1 1 d . . . . .
C23 C 0.55883(16) 0.6508(2) 0.22957(14) 0.0158(5) Uani 1 1 d . . . . .
C24 C 0.51189(18) 0.5313(2) 0.33525(16) 0.0217(5) Uani 1 1 d . . . . .
H24A H 0.4476 0.5506 0.3282 0.033 Uiso 1 1 calc R U . . .
H24B H 0.5333 0.5189 0.3899 0.033 Uiso 1 1 calc R U . . .
H24C H 0.5196 0.4674 0.3061 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6358(2) 0.7045(2) 0.43804(15) 0.0240(6) Uani 1 1 d . . . . .
H25A H 0.6082 0.7705 0.4512 0.036 Uiso 1 1 calc R U . . .
H25B H 0.7007 0.7055 0.4578 0.036 Uiso 1 1 calc R U . . .
H25C H 0.6071 0.6457 0.4610 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6890(2) 0.8723(2) 0.33068(19) 0.0296(6) Uani 1 1 d . . . . .
H26A H 0.6486 0.9069 0.3618 0.044 Uiso 1 1 calc R U . . .
H26B H 0.6964 0.9169 0.2868 0.044 Uiso 1 1 calc R U . . .
H26C H 0.7482 0.8605 0.3620 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6165(2) 0.8034(2) 0.15368(17) 0.0280(6) Uani 1 1 d . . . . .
H27A H 0.5553 0.8141 0.1257 0.042 Uiso 1 1 calc R U . . .
H27B H 0.6526 0.7640 0.1214 0.042 Uiso 1 1 calc R U . . .
H27C H 0.6449 0.8716 0.1667 0.042 Uiso 1 1 calc R U . . .
C28 C 0.49396(19) 0.6062(2) 0.16372(17) 0.0235(6) Uani 1 1 d . . . . .
H28A H 0.4376 0.6469 0.1570 0.035 Uiso 1 1 calc R U . . .
H28B H 0.4807 0.5329 0.1747 0.035 Uiso 1 1 calc R U . . .
H28C H 0.5213 0.6097 0.1166 0.035 Uiso 1 1 calc R U . . .
C29 C 0.90481(16) 0.5672(2) 0.30782(15) 0.0170(5) Uani 1 1 d . . . . .
C30 C 0.88832(17) 0.6737(2) 0.32442(15) 0.0185(5) Uani 1 1 d . . . . .
C31 C 0.86348(17) 0.7271(2) 0.25370(15) 0.0183(5) Uani 1 1 d . . . . .
C32 C 0.86319(17) 0.6530(2) 0.19385(15) 0.0177(5) Uani 1 1 d . . . . .
C33 C 0.88884(16) 0.5545(2) 0.22732(15) 0.0169(5) Uani 1 1 d . . . . .
C34 C 0.94613(18) 0.4876(2) 0.36568(16) 0.0226(5) Uani 1 1 d . . . . .
H34A H 1.0119 0.4976 0.3758 0.034 Uiso 1 1 calc R U . . .
H34B H 0.9324 0.4169 0.3455 0.034 Uiso 1 1 calc R U . . .
H34C H 0.9210 0.4966 0.4135 0.034 Uiso 1 1 calc R U . . .
C35 C 0.9084(2) 0.7231(2) 0.40316(16) 0.0274(6) Uani 1 1 d . . . . .
H35A H 0.9137 0.7992 0.3979 0.041 Uiso 1 1 calc R U . . .
H35B H 0.9653 0.6949 0.4304 0.041 Uiso 1 1 calc R U . . .
H35C H 0.8590 0.7071 0.4322 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8603(2) 0.8437(2) 0.24051(18) 0.0263(6) Uani 1 1 d . . . . .
H36A H 0.9111 0.8647 0.2146 0.040 Uiso 1 1 calc R U . . .
H36B H 0.8647 0.8800 0.2899 0.040 Uiso 1 1 calc R U . . .
H36C H 0.8031 0.8623 0.2084 0.040 Uiso 1 1 calc R U . . .
C37 C 0.8578(2) 0.6810(2) 0.11017(16) 0.0254(6) Uani 1 1 d . . . . .
H37A H 0.9132 0.7177 0.1021 0.038 Uiso 1 1 calc R U . . .
H37B H 0.8054 0.7266 0.0948 0.038 Uiso 1 1 calc R U . . .
H37C H 0.8513 0.6168 0.0792 0.038 Uiso 1 1 calc R U . . .
C38 C 0.90692(18) 0.4582(2) 0.18212(16) 0.0228(5) Uani 1 1 d . . . . .
H38A H 0.9600 0.4704 0.1567 0.034 Uiso 1 1 calc R U . . .
H38B H 0.8541 0.4435 0.1434 0.034 Uiso 1 1 calc R U . . .
H38C H 0.9184 0.3981 0.2169 0.034 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 N1 2.325(2) . ?
Yb1 N2 2.3850(19) . ?
Yb1 C29 2.601(2) . ?
Yb1 C30 2.618(2) . ?
Yb1 C33 2.624(2) . ?
Yb1 C22 2.660(2) . ?
Yb1 C20 2.662(2) . ?
Yb1 C32 2.665(2) . ?
Yb1 C31 2.672(2) . ?
Yb1 C19 2.670(2) . ?
Yb1 C23 2.668(2) . ?
Yb1 C21 2.671(2) . ?
N1 C1 1.352(3) . ?
N1 C5 1.380(3) . ?
N2 C6 1.348(3) . ?
N2 C7 1.434(3) . ?
C1 C2 1.374(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.412(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.408(3) . ?
C6 H1 0.92(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.392(4) . ?
C8 C13 1.514(4) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.533(3) . ?
C13 C14 1.531(4) . ?
C13 C15 1.537(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.531(4) . ?
C16 C17 1.533(4) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.414(3) . ?
C19 C20 1.419(4) . ?
C19 C24 1.504(4) . ?
C20 C21 1.417(4) . ?
C20 C25 1.502(3) . ?
C21 C22 1.414(4) . ?
C21 C26 1.500(4) . ?
C22 C23 1.415(4) . ?
C22 C27 1.507(4) . ?
C23 C28 1.506(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C33 1.412(4) . ?
C29 C30 1.419(4) . ?
C29 C34 1.503(4) . ?
C30 C31 1.419(4) . ?
C30 C35 1.512(4) . ?
C31 C32 1.415(4) . ?
C31 C36 1.504(4) . ?
C32 C33 1.416(4) . ?
C32 C37 1.507(4) . ?
C33 C38 1.511(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 N2 72.84(7) . . ?
N1 Yb1 C29 110.57(8) . . ?
N2 Yb1 C29 85.60(8) . . ?
N1 Yb1 C30 134.06(8) . . ?
N2 Yb1 C30 111.61(8) . . ?
C29 Yb1 C30 31.55(8) . . ?
N1 Yb1 C33 83.06(8) . . ?
N2 Yb1 C33 91.45(8) . . ?
C29 Yb1 C33 31.35(8) . . ?
C30 Yb1 C33 51.80(8) . . ?
N1 Yb1 C22 91.29(7) . . ?
N2 Yb1 C22 134.02(7) . . ?
C29 Yb1 C22 139.81(8) . . ?
C30 Yb1 C22 110.20(8) . . ?
C33 Yb1 C22 130.06(8) . . ?
N1 Yb1 C20 123.11(7) . . ?
N2 Yb1 C20 102.00(7) . . ?
C29 Yb1 C20 125.75(8) . . ?
C30 Yb1 C20 101.27(8) . . ?
C33 Yb1 C20 153.03(8) . . ?
C22 Yb1 C20 51.15(8) . . ?
N1 Yb1 C32 86.26(7) . . ?
N2 Yb1 C32 121.57(8) . . ?
C29 Yb1 C32 51.53(8) . . ?
C30 Yb1 C32 51.37(8) . . ?
C33 Yb1 C32 31.04(8) . . ?
C22 Yb1 C32 99.27(8) . . ?
C20 Yb1 C32 133.93(8) . . ?
N1 Yb1 C31 115.49(8) . . ?
N2 Yb1 C31 137.08(7) . . ?
C29 Yb1 C31 51.59(8) . . ?
C30 Yb1 C31 31.10(8) . . ?
C33 Yb1 C31 51.28(8) . . ?
C22 Yb1 C31 88.84(8) . . ?
C20 Yb1 C31 105.76(8) . . ?
C32 Yb1 C31 30.75(8) . . ?
N1 Yb1 C19 93.23(7) . . ?
N2 Yb1 C19 86.21(7) . . ?
C29 Yb1 C19 151.16(8) . . ?
C30 Yb1 C19 132.06(8) . . ?
C33 Yb1 C19 176.08(8) . . ?
C22 Yb1 C19 51.06(8) . . ?
C20 Yb1 C19 30.88(8) . . ?
C32 Yb1 C19 150.33(8) . . ?
C31 Yb1 C19 132.08(8) . . ?
N1 Yb1 C23 74.76(7) . . ?
N2 Yb1 C23 103.59(7) . . ?
C29 Yb1 C23 170.57(8) . . ?
C30 Yb1 C23 139.52(8) . . ?
C33 Yb1 C23 147.84(8) . . ?
C22 Yb1 C23 30.79(8) . . ?
C20 Yb1 C23 50.85(7) . . ?
C32 Yb1 C23 122.79(8) . . ?
C31 Yb1 C23 119.31(8) . . ?
C19 Yb1 C23 30.72(7) . . ?
N1 Yb1 C21 121.51(7) . . ?
N2 Yb1 C21 132.63(7) . . ?
C29 Yb1 C21 121.28(8) . . ?
C30 Yb1 C21 89.96(8) . . ?
C33 Yb1 C21 132.51(8) . . ?
C22 Yb1 C21 30.77(8) . . ?
C20 Yb1 C21 30.82(8) . . ?
C32 Yb1 C21 105.03(8) . . ?
C31 Yb1 C21 81.29(8) . . ?
C19 Yb1 C21 50.79(8) . . ?
C23 Yb1 C21 50.58(8) . . ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Yb1 130.94(17) . . ?
C5 N1 Yb1 110.27(15) . . ?
C6 N2 C7 111.86(19) . . ?
C6 N2 Yb1 106.38(15) . . ?
C7 N2 Yb1 141.54(16) . . ?
N1 C1 C2 123.9(2) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C6 117.8(2) . . ?
N1 C5 C4 120.7(2) . . ?
C6 C5 C4 121.1(2) . . ?
N1 C5 Yb1 44.94(11) . . ?
C6 C5 Yb1 75.38(14) . . ?
C4 C5 Yb1 161.64(17) . . ?
N2 C6 C5 123.4(2) . . ?
N2 C6 Yb1 48.55(12) . . ?
C5 C6 Yb1 78.11(14) . . ?
N2 C6 H1 122(2) . . ?
C5 C6 H1 114(2) . . ?
Yb1 C6 H1 164(2) . . ?
C8 C7 N2 121.3(2) . . ?
C8 C7 C12 118.6(2) . . ?
N2 C7 C12 120.0(2) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 C13 117.8(2) . . ?
C7 C8 C13 122.5(2) . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 C16 116.8(2) . . ?
C7 C12 C16 123.9(2) . . ?
C14 C13 C8 111.9(2) . . ?
C14 C13 C15 110.7(2) . . ?
C8 C13 C15 110.1(2) . . ?
C14 C13 H13A 108.0 . . ?
C8 C13 H13A 108.0 . . ?
C15 C13 H13A 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 112.3(2) . . ?
C12 C16 C17 110.8(2) . . ?
C18 C16 C17 108.8(2) . . ?
C12 C16 H16A 108.3 . . ?
C18 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 107.7(2) . . ?
C23 C19 C24 124.7(2) . . ?
C20 C19 C24 127.2(2) . . ?
C23 C19 Yb1 74.59(14) . . ?
C20 C19 Yb1 74.26(14) . . ?
C24 C19 Yb1 123.09(17) . . ?
C19 C20 C21 107.7(2) . . ?
C19 C20 C25 127.8(2) . . ?
C21 C20 C25 123.0(2) . . ?
C19 C20 Yb1 74.87(14) . . ?
C21 C20 Yb1 74.96(14) . . ?
C25 C20 Yb1 126.98(17) . . ?
C22 C21 C20 108.5(2) . . ?
C22 C21 C26 127.2(2) . . ?
C20 C21 C26 122.5(2) . . ?
C22 C21 Yb1 74.17(14) . . ?
C20 C21 Yb1 74.22(14) . . ?
C26 C21 Yb1 129.86(18) . . ?
C21 C22 C23 107.5(2) . . ?
C21 C22 C27 128.2(2) . . ?
C23 C22 C27 124.1(2) . . ?
C21 C22 Yb1 75.07(14) . . ?
C23 C22 Yb1 74.94(14) . . ?
C27 C22 Yb1 119.75(17) . . ?
C19 C23 C22 108.6(2) . . ?
C19 C23 C28 125.4(2) . . ?
C22 C23 C28 125.2(2) . . ?
C19 C23 Yb1 74.69(14) . . ?
C22 C23 Yb1 74.26(14) . . ?
C28 C23 Yb1 125.42(16) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 C30 108.0(2) . . ?
C33 C29 C34 126.5(2) . . ?
C30 C29 C34 124.9(2) . . ?
C33 C29 Yb1 75.21(14) . . ?
C30 C29 Yb1 74.89(14) . . ?
C34 C29 Yb1 123.23(17) . . ?
C31 C30 C29 108.0(2) . . ?
C31 C30 C35 126.6(2) . . ?
C29 C30 C35 124.8(2) . . ?
C31 C30 Yb1 76.54(14) . . ?
C29 C30 Yb1 73.56(14) . . ?
C35 C30 Yb1 123.04(18) . . ?
C30 C31 C32 107.8(2) . . ?
C30 C31 C36 127.4(2) . . ?
C32 C31 C36 123.2(2) . . ?
C30 C31 Yb1 72.36(14) . . ?
C32 C31 Yb1 74.34(14) . . ?
C36 C31 Yb1 130.34(18) . . ?
C33 C32 C31 108.1(2) . . ?
C33 C32 C37 126.0(2) . . ?
C31 C32 C37 124.4(2) . . ?
C33 C32 Yb1 72.88(14) . . ?
C31 C32 Yb1 74.90(14) . . ?
C37 C32 Yb1 128.79(17) . . ?
C32 C33 C29 108.1(2) . . ?
C32 C33 C38 124.1(2) . . ?
C29 C33 C38 127.3(2) . . ?
C32 C33 Yb1 76.08(14) . . ?
C29 C33 Yb1 73.44(14) . . ?
C38 C33 Yb1 122.58(17) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         3.767
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_ybcpncn
_database_code_depnum_ccdc_archive 'CCDC 1552993'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-12-21 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         'C42 H54 N2 O Yb, C7 H8'
_chemical_formula_sum            'C49 H62 N2 O Yb'
_chemical_formula_weight         868.04

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0399(7)
_cell_length_b                   14.7771(8)
_cell_length_c                   24.3929(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.6090(10)
_cell_angle_gamma                90
_cell_volume                     4291.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8184
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.89

_exptl_crystal_description       prism
_exptl_crystal_colour            dark_red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.216
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44438
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11078
_reflns_number_gt                8534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.1680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11078
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.74131(2) 0.54522(2) 0.21930(2) 0.01541(4) Uani 1 1 d . . . . .
O1 O 0.82195(18) 0.41188(15) 0.17894(9) 0.0208(5) Uani 1 1 d . . . . .
N1 N 0.7622(2) 0.40955(17) 0.28362(10) 0.0156(5) Uani 1 1 d . . . . .
N2 N 0.6849(2) 0.49725(18) 0.40867(11) 0.0196(5) Uani 1 1 d . . . . .
C1 C 0.8630(3) 0.3954(2) 0.13024(14) 0.0261(7) Uani 1 1 d . . . . .
H1A H 0.8588 0.4365 0.1001 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9097(3) 0.3131(2) 0.13147(14) 0.0286(8) Uani 1 1 d . . . . .
H2A H 0.9443 0.2861 0.1030 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8979(3) 0.2734(2) 0.18349(14) 0.0255(7) Uani 1 1 d . . . . .
H3A H 0.9229 0.2151 0.1964 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8441(3) 0.3350(2) 0.21095(13) 0.0193(6) Uani 1 1 d . . . . .
C5 C 0.8067(2) 0.3334(2) 0.26516(13) 0.0174(6) Uani 1 1 d . . . . .
C6 C 0.8192(3) 0.2530(2) 0.29550(14) 0.0230(7) Uani 1 1 d . . . . .
H6A H 0.8501 0.2008 0.2808 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7859(3) 0.2509(2) 0.34741(15) 0.0265(7) Uani 1 1 d . . . . .
H7A H 0.7923 0.1967 0.3686 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7433(3) 0.3283(2) 0.36790(13) 0.0226(7) Uani 1 1 d . . . . .
H8A H 0.7211 0.3286 0.4037 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7331(2) 0.4061(2) 0.33539(13) 0.0180(6) Uani 1 1 d . . . . .
C10 C 0.6923(3) 0.4905(2) 0.35761(13) 0.0183(6) Uani 1 1 d . . . . .
H10A H 0.672(3) 0.532(2) 0.3360(15) 0.022 Uiso 1 1 d . U . . .
C11 C 0.6466(3) 0.5792(2) 0.43066(13) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.5324(3) 0.6034(2) 0.42066(13) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.5007(3) 0.6817(2) 0.44614(14) 0.0258(7) Uani 1 1 d . . . . .
H13A H 0.4240 0.6996 0.4401 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5773(3) 0.7334(2) 0.47962(14) 0.0289(8) Uani 1 1 d . . . . .
H14A H 0.5537 0.7874 0.4956 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6888(3) 0.7072(2) 0.49034(14) 0.0274(7) Uani 1 1 d . . . . .
H15A H 0.7409 0.7432 0.5140 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7256(3) 0.6291(2) 0.46697(13) 0.0226(7) Uani 1 1 d . . . . .
C17 C 0.4463(3) 0.5430(2) 0.38628(13) 0.0220(6) Uani 1 1 d . . . . .
H17A H 0.4783 0.5252 0.3523 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3332(3) 0.5888(3) 0.36704(16) 0.0324(8) Uani 1 1 d . . . . .
H18A H 0.3454 0.6456 0.3481 0.049 Uiso 1 1 calc R U . . .
H18B H 0.2957 0.6014 0.3992 0.049 Uiso 1 1 calc R U . . .
H18C H 0.2859 0.5486 0.3414 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4304(3) 0.4560(2) 0.41841(15) 0.0289(7) Uani 1 1 d . . . . .
H19A H 0.5030 0.4256 0.4282 0.043 Uiso 1 1 calc R U . . .
H19B H 0.3783 0.4157 0.3953 0.043 Uiso 1 1 calc R U . . .
H19C H 0.3996 0.4710 0.4523 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8459(3) 0.5962(3) 0.48141(14) 0.0277(8) Uani 1 1 d . . . . .
H20A H 0.8656 0.5631 0.4484 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9309(3) 0.6727(3) 0.49472(17) 0.0429(10) Uani 1 1 d . . . . .
H21A H 0.9209 0.7171 0.4646 0.064 Uiso 1 1 calc R U . . .
H21B H 1.0072 0.6480 0.4988 0.064 Uiso 1 1 calc R U . . .
H21C H 0.9191 0.7021 0.5294 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8543(3) 0.5287(3) 0.52973(16) 0.0417(10) Uani 1 1 d . . . . .
H22A H 0.8045 0.4773 0.5191 0.063 Uiso 1 1 calc R U . . .
H22B H 0.8320 0.5587 0.5622 0.063 Uiso 1 1 calc R U . . .
H22C H 0.9319 0.5072 0.5387 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8596(3) 0.6642(2) 0.28734(14) 0.0218(7) Uani 1 1 d . . . . .
C24 C 0.8432(3) 0.7071(2) 0.23503(14) 0.0208(6) Uani 1 1 d . . . . .
C25 C 0.9060(3) 0.6586(2) 0.19943(14) 0.0214(7) Uani 1 1 d . . . . .
C26 C 0.9627(2) 0.5869(2) 0.23078(13) 0.0197(6) Uani 1 1 d . . . . .
C27 C 0.9334(3) 0.5903(2) 0.28494(13) 0.0215(7) Uani 1 1 d . . . . .
C28 C 0.8164(3) 0.7005(3) 0.33770(15) 0.0335(9) Uani 1 1 d . . . . .
H28A H 0.8515 0.7592 0.3478 0.050 Uiso 1 1 calc R U . . .
H28B H 0.8349 0.6581 0.3686 0.050 Uiso 1 1 calc R U . . .
H28C H 0.7347 0.7079 0.3295 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7867(3) 0.7973(2) 0.22356(17) 0.0345(9) Uani 1 1 d . . . . .
H29A H 0.8300 0.8441 0.2458 0.052 Uiso 1 1 calc R U . . .
H29B H 0.7107 0.7947 0.2333 0.052 Uiso 1 1 calc R U . . .
H29C H 0.7824 0.8119 0.1841 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9133(3) 0.6838(3) 0.14038(14) 0.0304(8) Uani 1 1 d . . . . .
H30A H 0.9557 0.7403 0.1397 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8375 0.6920 0.1200 0.046 Uiso 1 1 calc R U . . .
H30C H 0.9516 0.6355 0.1230 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0478(3) 0.5234(2) 0.21207(17) 0.0305(8) Uani 1 1 d . . . . .
H31A H 1.1230 0.5387 0.2311 0.046 Uiso 1 1 calc R U . . .
H31B H 1.0460 0.5292 0.1719 0.046 Uiso 1 1 calc R U . . .
H31C H 1.0296 0.4610 0.2210 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9853(3) 0.5314(2) 0.33270(15) 0.0305(8) Uani 1 1 d . . . . .
H32A H 1.0556 0.5589 0.3506 0.046 Uiso 1 1 calc R U . . .
H32B H 1.0009 0.4712 0.3188 0.046 Uiso 1 1 calc R U . . .
H32C H 0.9331 0.5259 0.3597 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5944(3) 0.5438(2) 0.12548(12) 0.0191(6) Uani 1 1 d . . . . .
C34 C 0.5684(2) 0.6229(2) 0.15469(13) 0.0192(6) Uani 1 1 d . . . . .
C35 C 0.5244(2) 0.5951(2) 0.20285(13) 0.0176(6) Uani 1 1 d . . . . .
C36 C 0.5224(2) 0.4986(2) 0.20339(13) 0.0189(6) Uani 1 1 d . . . . .
C37 C 0.5653(3) 0.4676(2) 0.15560(13) 0.0195(6) Uani 1 1 d . . . . .
C38 C 0.6315(3) 0.5427(2) 0.06927(13) 0.0258(7) Uani 1 1 d . . . . .
H38A H 0.5668 0.5546 0.0407 0.039 Uiso 1 1 calc R U . . .
H38B H 0.6632 0.4832 0.0627 0.039 Uiso 1 1 calc R U . . .
H38C H 0.6886 0.5894 0.0677 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5687(3) 0.7180(2) 0.13212(14) 0.0259(7) Uani 1 1 d . . . . .
H39A H 0.5011 0.7276 0.1050 0.039 Uiso 1 1 calc R U . . .
H39B H 0.6355 0.7268 0.1141 0.039 Uiso 1 1 calc R U . . .
H39C H 0.5699 0.7614 0.1626 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4792(3) 0.6564(2) 0.24351(14) 0.0252(7) Uani 1 1 d . . . . .
H40A H 0.4004 0.6412 0.2450 0.038 Uiso 1 1 calc R U . . .
H40B H 0.4844 0.7195 0.2317 0.038 Uiso 1 1 calc R U . . .
H40C H 0.5232 0.6486 0.2804 0.038 Uiso 1 1 calc R U . . .
C41 C 0.4692(3) 0.4400(2) 0.24250(14) 0.0249(7) Uani 1 1 d . . . . .
H41A H 0.4023 0.4702 0.2521 0.037 Uiso 1 1 calc R U . . .
H41B H 0.5229 0.4295 0.2762 0.037 Uiso 1 1 calc R U . . .
H41C H 0.4476 0.3819 0.2246 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5688(3) 0.3700(2) 0.13841(15) 0.0288(7) Uani 1 1 d . . . . .
H43A H 0.4938 0.3510 0.1210 0.043 Uiso 1 1 calc R U . . .
H43B H 0.5930 0.3324 0.1711 0.043 Uiso 1 1 calc R U . . .
H43C H 0.6219 0.3630 0.1119 0.043 Uiso 1 1 calc R U . . .
C1S C 0.2223(3) 0.5153(3) 0.07339(15) 0.0292(8) Uani 1 1 d . . . . .
C2S C 0.1164(3) 0.5448(2) 0.04953(15) 0.0283(7) Uani 1 1 d . . . . .
H2SA H 0.0523 0.5100 0.0544 0.034 Uiso 1 1 calc R U . . .
C3S C 0.1026(3) 0.6237(3) 0.01881(15) 0.0348(9) Uani 1 1 d . . . . .
H3SA H 0.0293 0.6425 0.0031 0.042 Uiso 1 1 calc R U . . .
C4S C 0.1939(4) 0.6751(3) 0.01074(15) 0.0378(9) Uani 1 1 d . . . . .
H4SA H 0.1843 0.7293 -0.0104 0.045 Uiso 1 1 calc R U . . .
C5S C 0.2994(3) 0.6468(3) 0.03388(15) 0.0389(10) Uani 1 1 d . . . . .
H5SA H 0.3631 0.6817 0.0284 0.047 Uiso 1 1 calc R U . . .
C6S C 0.3142(3) 0.5683(3) 0.06497(16) 0.0359(9) Uani 1 1 d . . . . .
H6SA H 0.3878 0.5503 0.0808 0.043 Uiso 1 1 calc R U . . .
C7S C 0.2373(4) 0.4299(3) 0.10686(19) 0.0467(11) Uani 1 1 d . . . . .
H7SA H 0.1668 0.4148 0.1202 0.070 Uiso 1 1 calc R U . . .
H7SB H 0.2967 0.4386 0.1386 0.070 Uiso 1 1 calc R U . . .
H7SC H 0.2583 0.3805 0.0837 0.070 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 2.466(2) . ?
Yb1 N1 2.535(3) . ?
Yb1 C34 2.674(3) . ?
Yb1 C33 2.675(3) . ?
Yb1 C23 2.677(3) . ?
Yb1 C35 2.685(3) . ?
Yb1 C24 2.689(3) . ?
Yb1 C37 2.690(3) . ?
Yb1 C27 2.692(3) . ?
Yb1 C25 2.695(3) . ?
Yb1 C36 2.695(3) . ?
Yb1 C26 2.709(3) . ?
O1 C1 1.375(4) . ?
O1 C4 1.382(4) . ?
N1 C5 1.352(4) . ?
N1 C9 1.361(4) . ?
N2 C10 1.266(4) . ?
N2 C11 1.429(4) . ?
C1 C2 1.339(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.424(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.352(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.459(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.391(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.473(4) . ?
C10 H10A 0.83(4) . ?
C11 C12 1.406(4) . ?
C11 C16 1.408(4) . ?
C12 C13 1.393(4) . ?
C12 C17 1.520(4) . ?
C13 C14 1.370(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15A 0.9500 . ?
C16 C20 1.518(5) . ?
C17 C18 1.531(5) . ?
C17 C19 1.533(4) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.526(5) . ?
C20 C22 1.536(5) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.412(4) . ?
C23 C27 1.415(5) . ?
C23 C28 1.503(5) . ?
C24 C25 1.427(4) . ?
C24 C29 1.504(5) . ?
C25 C26 1.420(4) . ?
C25 C30 1.503(4) . ?
C26 C27 1.418(4) . ?
C26 C31 1.510(4) . ?
C27 C32 1.512(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.417(4) . ?
C33 C34 1.428(4) . ?
C33 C38 1.504(4) . ?
C34 C35 1.420(4) . ?
C34 C39 1.510(4) . ?
C35 C36 1.425(4) . ?
C35 C40 1.505(4) . ?
C36 C37 1.420(4) . ?
C36 C41 1.502(4) . ?
C37 C43 1.504(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C1S C2S 1.390(5) . ?
C1S C6S 1.396(5) . ?
C1S C7S 1.499(5) . ?
C2S C3S 1.382(5) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.375(5) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.376(6) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.382(6) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 N1 66.84(8) . . ?
O1 Yb1 C34 115.21(8) . . ?
N1 Yb1 C34 134.47(9) . . ?
O1 Yb1 C33 84.34(8) . . ?
N1 Yb1 C33 120.98(9) . . ?
C34 Yb1 C33 30.98(9) . . ?
O1 Yb1 C23 124.58(9) . . ?
N1 Yb1 C23 98.14(9) . . ?
C34 Yb1 C23 112.23(10) . . ?
C33 Yb1 C23 139.29(10) . . ?
O1 Yb1 C35 126.28(8) . . ?
N1 Yb1 C35 108.26(9) . . ?
C34 Yb1 C35 30.73(9) . . ?
C33 Yb1 C35 51.00(9) . . ?
C23 Yb1 C35 109.14(10) . . ?
O1 Yb1 C24 124.69(9) . . ?
N1 Yb1 C24 127.90(9) . . ?
C34 Yb1 C24 90.03(9) . . ?
C33 Yb1 C24 111.00(10) . . ?
C23 Yb1 C24 30.50(10) . . ?
C35 Yb1 C24 100.96(9) . . ?
O1 Yb1 C37 75.62(8) . . ?
N1 Yb1 C37 90.95(9) . . ?
C34 Yb1 C37 50.68(9) . . ?
C33 Yb1 C37 30.62(9) . . ?
C23 Yb1 C37 159.77(10) . . ?
C35 Yb1 C37 50.67(9) . . ?
C24 Yb1 C37 139.90(9) . . ?
O1 Yb1 C27 94.63(9) . . ?
N1 Yb1 C27 80.26(9) . . ?
C34 Yb1 C27 140.16(10) . . ?
C33 Yb1 C27 155.51(10) . . ?
C23 Yb1 C27 30.55(10) . . ?
C35 Yb1 C27 138.66(10) . . ?
C24 Yb1 C27 50.37(9) . . ?
C37 Yb1 C27 168.94(10) . . ?
O1 Yb1 C25 94.62(9) . . ?
N1 Yb1 C25 126.55(9) . . ?
C34 Yb1 C25 98.98(9) . . ?
C33 Yb1 C25 105.15(10) . . ?
C23 Yb1 C25 50.63(10) . . ?
C35 Yb1 C25 121.88(10) . . ?
C24 Yb1 C25 30.74(9) . . ?
C37 Yb1 C25 134.31(10) . . ?
C27 Yb1 C25 50.46(10) . . ?
O1 Yb1 C36 99.98(8) . . ?
N1 Yb1 C36 83.76(9) . . ?
C34 Yb1 C36 50.71(9) . . ?
C33 Yb1 C36 50.77(10) . . ?
C23 Yb1 C36 132.46(10) . . ?
C35 Yb1 C36 30.71(9) . . ?
C24 Yb1 C36 131.53(9) . . ?
C37 Yb1 C36 30.58(9) . . ?
C27 Yb1 C36 152.05(10) . . ?
C25 Yb1 C36 149.65(9) . . ?
O1 Yb1 C26 77.45(8) . . ?
N1 Yb1 C26 96.37(9) . . ?
C34 Yb1 C26 129.07(10) . . ?
C33 Yb1 C26 127.20(10) . . ?
C23 Yb1 C26 50.41(10) . . ?
C35 Yb1 C26 150.81(9) . . ?
C24 Yb1 C26 50.38(9) . . ?
C37 Yb1 C26 146.56(10) . . ?
C27 Yb1 C26 30.45(9) . . ?
C25 Yb1 C26 30.47(9) . . ?
C36 Yb1 C26 177.10(9) . . ?
C1 O1 C4 106.2(2) . . ?
C1 O1 Yb1 134.4(2) . . ?
C4 O1 Yb1 119.04(18) . . ?
C5 N1 C9 116.6(3) . . ?
C5 N1 Yb1 117.36(19) . . ?
C9 N1 Yb1 126.1(2) . . ?
C10 N2 C11 120.7(3) . . ?
C2 C1 O1 110.2(3) . . ?
C2 C1 H1A 124.9 . . ?
O1 C1 H1A 124.9 . . ?
C1 C2 C3 107.3(3) . . ?
C1 C2 H2A 126.4 . . ?
C3 C2 H2A 126.4 . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 H3A 126.8 . . ?
C2 C3 H3A 126.8 . . ?
C3 C4 O1 109.9(3) . . ?
C3 C4 C5 132.4(3) . . ?
O1 C4 C5 117.8(3) . . ?
N1 C5 C6 123.3(3) . . ?
N1 C5 C4 118.7(3) . . ?
C6 C5 C4 118.1(3) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N1 C9 C8 123.2(3) . . ?
N1 C9 C10 117.1(3) . . ?
C8 C9 C10 119.7(3) . . ?
N2 C10 C9 120.3(3) . . ?
N2 C10 H10A 121(3) . . ?
C9 C10 H10A 119(3) . . ?
C12 C11 C16 121.8(3) . . ?
C12 C11 N2 120.9(3) . . ?
C16 C11 N2 117.0(3) . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C17 121.6(3) . . ?
C11 C12 C17 121.0(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C11 117.8(3) . . ?
C15 C16 C20 121.5(3) . . ?
C11 C16 C20 120.6(3) . . ?
C12 C17 C18 114.3(3) . . ?
C12 C17 C19 109.7(3) . . ?
C18 C17 C19 110.7(3) . . ?
C12 C17 H17A 107.3 . . ?
C18 C17 H17A 107.3 . . ?
C19 C17 H17A 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 113.5(3) . . ?
C16 C20 C22 109.7(3) . . ?
C21 C20 C22 110.6(3) . . ?
C16 C20 H20A 107.6 . . ?
C21 C20 H20A 107.6 . . ?
C22 C20 H20A 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 108.2(3) . . ?
C24 C23 C28 124.1(3) . . ?
C27 C23 C28 127.3(3) . . ?
C24 C23 Yb1 75.22(18) . . ?
C27 C23 Yb1 75.29(18) . . ?
C28 C23 Yb1 121.6(2) . . ?
C23 C24 C25 108.0(3) . . ?
C23 C24 C29 124.3(3) . . ?
C25 C24 C29 126.8(3) . . ?
C23 C24 Yb1 74.28(17) . . ?
C25 C24 Yb1 74.84(17) . . ?
C29 C24 Yb1 125.3(2) . . ?
C26 C25 C24 107.6(3) . . ?
C26 C25 C30 127.5(3) . . ?
C24 C25 C30 124.8(3) . . ?
C26 C25 Yb1 75.33(17) . . ?
C24 C25 Yb1 74.42(17) . . ?
C30 C25 Yb1 118.5(2) . . ?
C27 C26 C25 108.0(3) . . ?
C27 C26 C31 125.3(3) . . ?
C25 C26 C31 126.5(3) . . ?
C27 C26 Yb1 74.11(17) . . ?
C25 C26 Yb1 74.20(17) . . ?
C31 C26 Yb1 122.0(2) . . ?
C23 C27 C26 108.1(3) . . ?
C23 C27 C32 127.0(3) . . ?
C26 C27 C32 124.4(3) . . ?
C23 C27 Yb1 74.15(17) . . ?
C26 C27 Yb1 75.45(18) . . ?
C32 C27 Yb1 122.3(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C33 C34 107.6(3) . . ?
C37 C33 C38 126.5(3) . . ?
C34 C33 C38 125.5(3) . . ?
C37 C33 Yb1 75.27(17) . . ?
C34 C33 Yb1 74.49(17) . . ?
C38 C33 Yb1 122.1(2) . . ?
C35 C34 C33 108.2(3) . . ?
C35 C34 C39 126.4(3) . . ?
C33 C34 C39 124.6(3) . . ?
C35 C34 Yb1 75.06(17) . . ?
C33 C34 Yb1 74.54(17) . . ?
C39 C34 Yb1 124.8(2) . . ?
C34 C35 C36 107.8(3) . . ?
C34 C35 C40 126.0(3) . . ?
C36 C35 C40 126.0(3) . . ?
C34 C35 Yb1 74.21(17) . . ?
C36 C35 Yb1 75.04(17) . . ?
C40 C35 Yb1 120.4(2) . . ?
C37 C36 C35 107.9(3) . . ?
C37 C36 C41 125.2(3) . . ?
C35 C36 C41 126.3(3) . . ?
C37 C36 Yb1 74.49(17) . . ?
C35 C36 Yb1 74.24(17) . . ?
C41 C36 Yb1 123.8(2) . . ?
C33 C37 C36 108.5(3) . . ?
C33 C37 C43 126.7(3) . . ?
C36 C37 C43 124.6(3) . . ?
C33 C37 Yb1 74.11(17) . . ?
C36 C37 Yb1 74.93(17) . . ?
C43 C37 Yb1 121.2(2) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2S C1S C6S 117.4(4) . . ?
C2S C1S C7S 121.3(4) . . ?
C6S C1S C7S 121.3(3) . . ?
C3S C2S C1S 121.3(3) . . ?
C3S C2S H2SA 119.4 . . ?
C1S C2S H2SA 119.4 . . ?
C4S C3S C2S 120.7(4) . . ?
C4S C3S H3SA 119.7 . . ?
C2S C3S H3SA 119.7 . . ?
C3S C4S C5S 118.8(4) . . ?
C3S C4S H4SA 120.6 . . ?
C5S C4S H4SA 120.6 . . ?
C4S C5S C6S 121.1(4) . . ?
C4S C5S H5SA 119.5 . . ?
C6S C5S H5SA 119.5 . . ?
C5S C6S C1S 120.8(4) . . ?
C5S C6S H6SA 119.6 . . ?
C1S C6S H6SA 119.6 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         2.436
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_ybipscp
_database_code_depnum_ccdc_archive 'CCDC 1552994'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-12-21 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         'C42 H54 N2 S Yb'
_chemical_formula_sum            'C42 H54 N2 S Yb'
_chemical_formula_weight         791.97

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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   16.0426(2)
_cell_length_b                   18.6629(3)
_cell_length_c                   12.4388(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3724.20(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20375
_cell_measurement_theta_min      3.0038
_cell_measurement_theta_max      32.6650

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.598
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis PRO 1.171.35.19. Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78244
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11824
_reflns_number_gt                9619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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\^A    Â
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+3.2600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.467(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11824
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Yb1 Yb 0.25395(2) 0.13810(2) 0.33682(5) 0.01887(4) Uani 1 1 d . . . . .
S1 S 0.13188(9) 0.17497(8) 0.16152(11) 0.0331(3) Uani 1 1 d . . . . .
N1 N 0.0967(2) 0.1328(2) 0.3942(3) 0.0197(8) Uani 1 1 d . . . . .
N2 N 0.1286(3) 0.1489(3) 0.6771(4) 0.0343(12) Uani 1 1 d . . . . .
C1 C 0.0340(3) 0.1203(2) 0.3237(5) 0.0211(10) Uani 1 1 d . . . . .
C2 C 0.0514(3) 0.1243(3) 0.2079(4) 0.0219(10) Uani 1 1 d . . . . .
C3 C 0.0083(4) 0.0903(3) 0.1209(4) 0.0207(11) Uani 1 1 d . . . . .
H3A H -0.0391 0.0602 0.1285 0.025 Uiso 1 1 calc R U . . .
C4 C 0.0463(4) 0.1079(3) 0.0227(4) 0.0362(13) Uani 1 1 d . . . . .
H4A H 0.0269 0.0901 -0.0443 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1131(4) 0.1526(4) 0.0309(5) 0.0356(15) Uani 1 1 d . . . . .
H5A H 0.1451 0.1691 -0.0284 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0477(3) 0.1047(2) 0.3565(4) 0.0259(12) Uani 1 1 d . . . . .
H6A H -0.0908 0.0987 0.3050 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0645(3) 0.0982(3) 0.4658(4) 0.0280(11) Uani 1 1 d . . . . .
H7A H -0.1189 0.0861 0.4902 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0006(4) 0.1096(3) 0.5380(5) 0.0263(13) Uani 1 1 d . . . . .
H8A H -0.0100 0.1046 0.6130 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0776(3) 0.1285(3) 0.4996(4) 0.0213(10) Uani 1 1 d . . . . .
C10 C 0.1418(3) 0.1508(3) 0.5772(4) 0.0261(10) Uani 1 1 d . . . . .
H10A H 0.191(3) 0.162(3) 0.549(4) 0.015(13) Uiso 1 1 d . . . . .
C11 C 0.1851(3) 0.1838(3) 0.7492(4) 0.0291(11) Uani 1 1 d . . . . .
C12 C 0.1650(3) 0.2538(3) 0.7796(5) 0.0332(12) Uani 1 1 d . . . . .
C13 C 0.2186(3) 0.2905(3) 0.8458(7) 0.0366(12) Uani 1 1 d . . . . .
H13A H 0.2079 0.3393 0.8625 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2889(4) 0.2566(3) 0.8886(4) 0.0341(13) Uani 1 1 d . . . . .
H14A H 0.3254 0.2820 0.9351 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3048(3) 0.1857(3) 0.8627(4) 0.0308(12) Uani 1 1 d . . . . .
H15A H 0.3512 0.1621 0.8945 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2544(3) 0.1484(3) 0.7914(4) 0.0259(10) Uani 1 1 d . . . . .
C17 C 0.0837(4) 0.2866(4) 0.7378(6) 0.0502(17) Uani 1 1 d . . . . .
H17A H 0.0775 0.2675 0.6631 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0114(4) 0.2571(4) 0.7981(5) 0.058(2) Uani 1 1 d . . . . .
H18A H -0.0404 0.2770 0.7688 0.087 Uiso 1 1 calc R U . . .
H18B H 0.0163 0.2701 0.8742 0.087 Uiso 1 1 calc R U . . .
H18C H 0.0106 0.2048 0.7911 0.087 Uiso 1 1 calc R U . . .
C19 C 0.0833(5) 0.3637(4) 0.7258(8) 0.073(3) Uani 1 1 d . . . . .
H19A H 0.0328 0.3785 0.6875 0.110 Uiso 1 1 calc R U . . .
H19B H 0.1325 0.3787 0.6847 0.110 Uiso 1 1 calc R U . . .
H19C H 0.0845 0.3863 0.7969 0.110 Uiso 1 1 calc R U . . .
C20 C 0.2700(3) 0.0700(3) 0.7608(5) 0.0329(12) Uani 1 1 d . . . . .
H20A H 0.2658 0.0668 0.6807 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3553(4) 0.0427(3) 0.7914(6) 0.0449(15) Uani 1 1 d . . . . .
H21A H 0.3980 0.0726 0.7573 0.067 Uiso 1 1 calc R U . . .
H21B H 0.3615 -0.0070 0.7672 0.067 Uiso 1 1 calc R U . . .
H21C H 0.3617 0.0448 0.8697 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2024(4) 0.0217(3) 0.8068(5) 0.0420(15) Uani 1 1 d . . . . .
H22A H 0.1477 0.0380 0.7816 0.063 Uiso 1 1 calc R U . . .
H22B H 0.2041 0.0237 0.8855 0.063 Uiso 1 1 calc R U . . .
H22C H 0.2118 -0.0277 0.7830 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2217(4) -0.0032(3) 0.2968(5) 0.0303(12) Uani 1 1 d . . . . .
C24 C 0.2573(4) -0.0023(3) 0.4014(5) 0.0270(13) Uani 1 1 d . . . . .
C25 C 0.3423(4) 0.0203(4) 0.3905(6) 0.0336(16) Uani 1 1 d . . . . .
C26 C 0.3562(5) 0.0335(4) 0.2800(6) 0.0397(17) Uani 1 1 d . . . . .
C27 C 0.2823(4) 0.0193(3) 0.2231(5) 0.0377(13) Uani 1 1 d . . . . .
C28 C 0.1377(4) -0.0361(3) 0.2712(6) 0.0521(19) Uani 1 1 d . . . . .
H28A H 0.1430 -0.0884 0.2688 0.078 Uiso 1 1 calc R U . . .
H28B H 0.1183 -0.0185 0.2013 0.078 Uiso 1 1 calc R U . . .
H28C H 0.0974 -0.0227 0.3269 0.078 Uiso 1 1 calc R U . . .
C29 C 0.2151(5) -0.0297(3) 0.5002(5) 0.0464(16) Uani 1 1 d . . . . .
H29A H 0.1970 -0.0792 0.4883 0.070 Uiso 1 1 calc R U . . .
H29B H 0.1665 0.0002 0.5163 0.070 Uiso 1 1 calc R U . . .
H29C H 0.2541 -0.0281 0.5608 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4045(4) 0.0198(4) 0.4799(6) 0.056(2) Uani 1 1 d . . . . .
H30A H 0.4043 -0.0272 0.5149 0.084 Uiso 1 1 calc R U . . .
H30B H 0.3899 0.0568 0.5325 0.084 Uiso 1 1 calc R U . . .
H30C H 0.4602 0.0296 0.4508 0.084 Uiso 1 1 calc R U . . .
C31 C 0.4391(5) 0.0475(4) 0.2254(8) 0.075(3) Uani 1 1 d . . . . .
H31A H 0.4537 0.0065 0.1801 0.113 Uiso 1 1 calc R U . . .
H31B H 0.4823 0.0545 0.2801 0.113 Uiso 1 1 calc R U . . .
H31C H 0.4348 0.0907 0.1809 0.113 Uiso 1 1 calc R U . . .
C32 C 0.2735(6) 0.0214(4) 0.1017(5) 0.070(3) Uani 1 1 d . . . . .
H32A H 0.3021 -0.0200 0.0703 0.105 Uiso 1 1 calc R U . . .
H32B H 0.2984 0.0657 0.0740 0.105 Uiso 1 1 calc R U . . .
H32C H 0.2143 0.0199 0.0824 0.105 Uiso 1 1 calc R U . . .
C33 C 0.2661(4) 0.2791(4) 0.4011(5) 0.0233(13) Uani 1 1 d . . . . .
C34 C 0.2798(5) 0.2794(4) 0.2889(6) 0.0336(16) Uani 1 1 d . . . . .
C35 C 0.3542(4) 0.2440(3) 0.2664(4) 0.0309(13) Uani 1 1 d . . . . .
C36 C 0.3902(3) 0.2218(3) 0.3645(4) 0.0285(12) Uani 1 1 d . . . . .
C37 C 0.3357(3) 0.2421(3) 0.4483(4) 0.0248(11) Uani 1 1 d . . . . .
C38 C 0.2271(6) 0.3222(4) 0.2091(7) 0.061(3) Uani 1 1 d . . . . .
H38A H 0.2509 0.3702 0.2004 0.091 Uiso 1 1 calc R U . . .
H38B H 0.1699 0.3262 0.2363 0.091 Uiso 1 1 calc R U . . .
H38C H 0.2266 0.2976 0.1395 0.091 Uiso 1 1 calc R U . . .
C39 C 0.3931(5) 0.2390(4) 0.1549(5) 0.058(2) Uani 1 1 d . . . . .
H39A H 0.3930 0.2865 0.1212 0.086 Uiso 1 1 calc R U . . .
H39B H 0.3607 0.2057 0.1106 0.086 Uiso 1 1 calc R U . . .
H39C H 0.4506 0.2217 0.1611 0.086 Uiso 1 1 calc R U . . .
C40 C 0.4774(3) 0.1961(3) 0.3818(6) 0.0449(16) Uani 1 1 d . . . . .
H40A H 0.5090 0.2326 0.4210 0.067 Uiso 1 1 calc R U . . .
H40B H 0.5039 0.1872 0.3120 0.067 Uiso 1 1 calc R U . . .
H40C H 0.4764 0.1516 0.4236 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3562(4) 0.2343(3) 0.5660(4) 0.0381(14) Uani 1 1 d . . . . .
H41A H 0.4103 0.2568 0.5807 0.057 Uiso 1 1 calc R U . . .
H41B H 0.3588 0.1834 0.5848 0.057 Uiso 1 1 calc R U . . .
H41C H 0.3130 0.2578 0.6091 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2003(5) 0.3188(4) 0.4604(7) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.1924 0.3660 0.4276 0.075 Uiso 1 1 calc R U . . .
H42B H 0.2172 0.3247 0.5356 0.075 Uiso 1 1 calc R U . . .
H42C H 0.1479 0.2919 0.4572 0.075 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 N1 2.623(4) . ?
Yb1 C26 2.645(7) . ?
Yb1 C27 2.668(6) . ?
Yb1 C25 2.699(7) . ?
Yb1 C35 2.696(5) . ?
Yb1 C36 2.709(5) . ?
Yb1 C37 2.722(5) . ?
Yb1 C23 2.732(6) . ?
Yb1 C24 2.740(6) . ?
Yb1 C34 2.735(7) . ?
Yb1 C33 2.756(7) . ?
Yb1 S1 3.0105(15) . ?
S1 C5 1.704(6) . ?
S1 C2 1.701(5) . ?
N1 C9 1.349(6) . ?
N1 C1 1.355(6) . ?
N2 C10 1.262(7) . ?
N2 C11 1.433(7) . ?
C1 C6 1.402(6) . ?
C1 C2 1.470(8) . ?
C2 C3 1.433(7) . ?
C3 C4 1.405(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.362(9) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.391(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.471(7) . ?
C10 H10A 0.89(5) . ?
C11 C12 1.398(8) . ?
C11 C16 1.396(7) . ?
C12 C13 1.373(9) . ?
C12 C17 1.531(8) . ?
C13 C14 1.398(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(7) . ?
C15 H15A 0.9500 . ?
C16 C20 1.533(7) . ?
C17 C19 1.448(9) . ?
C17 C18 1.488(9) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.509(8) . ?
C20 C22 1.522(7) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.421(7) . ?
C23 C27 1.401(9) . ?
C23 C28 1.516(9) . ?
C24 C25 1.433(9) . ?
C24 C29 1.494(9) . ?
C25 C26 1.414(8) . ?
C25 C30 1.494(9) . ?
C26 C27 1.406(10) . ?
C26 C31 1.515(10) . ?
C27 C32 1.517(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.413(8) . ?
C33 C37 1.438(8) . ?
C33 C42 1.486(10) . ?
C34 C35 1.393(10) . ?
C34 C38 1.530(10) . ?
C35 C36 1.412(8) . ?
C35 C39 1.523(8) . ?
C36 C37 1.413(7) . ?
C36 C40 1.494(7) . ?
C37 C41 1.507(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 C26 129.87(19) . . ?
N1 Yb1 C27 106.05(18) . . ?
C26 Yb1 C27 30.7(2) . . ?
N1 Yb1 C25 114.00(18) . . ?
C26 Yb1 C25 30.67(18) . . ?
C27 Yb1 C25 50.6(2) . . ?
N1 Yb1 C35 133.64(17) . . ?
C26 Yb1 C35 94.8(2) . . ?
C27 Yb1 C35 109.6(2) . . ?
C25 Yb1 C35 111.4(2) . . ?
N1 Yb1 C36 139.76(15) . . ?
C26 Yb1 C36 87.6(2) . . ?
C27 Yb1 C36 114.1(2) . . ?
C25 Yb1 C36 90.83(19) . . ?
C35 Yb1 C36 30.29(17) . . ?
N1 Yb1 C37 110.59(15) . . ?
C26 Yb1 C37 111.3(2) . . ?
C27 Yb1 C37 141.3(2) . . ?
C25 Yb1 C37 101.63(19) . . ?
C35 Yb1 C37 49.85(18) . . ?
C36 Yb1 C37 30.16(15) . . ?
N1 Yb1 C23 80.27(17) . . ?
C26 Yb1 C23 50.0(2) . . ?
C27 Yb1 C23 30.0(2) . . ?
C25 Yb1 C23 50.1(2) . . ?
C35 Yb1 C23 139.6(2) . . ?
C36 Yb1 C23 137.08(19) . . ?
C37 Yb1 C23 150.67(18) . . ?
N1 Yb1 C24 84.44(15) . . ?
C26 Yb1 C24 50.3(2) . . ?
C27 Yb1 C24 50.1(2) . . ?
C25 Yb1 C24 30.54(19) . . ?
C35 Yb1 C24 141.69(19) . . ?
C36 Yb1 C24 119.87(17) . . ?
C37 Yb1 C24 121.50(18) . . ?
C23 Yb1 C24 30.09(16) . . ?
N1 Yb1 C34 104.0(2) . . ?
C26 Yb1 C34 124.0(3) . . ?
C27 Yb1 C34 131.3(2) . . ?
C25 Yb1 C34 139.4(2) . . ?
C35 Yb1 C34 29.7(2) . . ?
C36 Yb1 C34 49.41(19) . . ?
C37 Yb1 C34 49.52(17) . . ?
C23 Yb1 C34 156.8(2) . . ?
C24 Yb1 C34 169.25(19) . . ?
N1 Yb1 C33 91.44(15) . . ?
C26 Yb1 C33 137.5(2) . . ?
C27 Yb1 C33 159.2(2) . . ?
C25 Yb1 C33 131.9(2) . . ?
C35 Yb1 C33 49.62(18) . . ?
C36 Yb1 C33 49.90(17) . . ?
C37 Yb1 C33 30.43(17) . . ?
C23 Yb1 C33 170.8(2) . . ?
C24 Yb1 C33 145.7(2) . . ?
C34 Yb1 C33 29.83(16) . . ?
N1 Yb1 S1 65.18(8) . . ?
C26 Yb1 S1 112.24(18) . . ?
C27 Yb1 S1 85.22(14) . . ?
C25 Yb1 S1 134.98(14) . . ?
C35 Yb1 S1 89.15(14) . . ?
C36 Yb1 S1 119.02(11) . . ?
C37 Yb1 S1 121.30(12) . . ?
C23 Yb1 S1 88.03(14) . . ?
C24 Yb1 S1 116.34(14) . . ?
C34 Yb1 S1 73.76(14) . . ?
C33 Yb1 S1 92.17(14) . . ?
C5 S1 C2 93.0(3) . . ?
C5 S1 Yb1 138.5(2) . . ?
C2 S1 Yb1 96.93(18) . . ?
C9 N1 C1 116.7(4) . . ?
C9 N1 Yb1 119.0(3) . . ?
C1 N1 Yb1 123.0(3) . . ?
C10 N2 C11 119.8(5) . . ?
N1 C1 C6 122.8(5) . . ?
N1 C1 C2 118.9(4) . . ?
C6 C1 C2 118.3(5) . . ?
C3 C2 C1 128.8(5) . . ?
C3 C2 S1 110.9(4) . . ?
C1 C2 S1 120.4(4) . . ?
C4 C3 C2 110.1(5) . . ?
C4 C3 H3A 125.0 . . ?
C2 C3 H3A 125.0 . . ?
C5 C4 C3 114.8(5) . . ?
C5 C4 H4A 122.6 . . ?
C3 C4 H4A 122.6 . . ?
C4 C5 S1 111.2(4) . . ?
C4 C5 H5A 124.4 . . ?
S1 C5 H5A 124.4 . . ?
C7 C6 C1 118.9(5) . . ?
C7 C6 H6A 120.5 . . ?
C1 C6 H6A 120.5 . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
N1 C9 C8 123.7(5) . . ?
N1 C9 C10 117.5(4) . . ?
C8 C9 C10 118.6(5) . . ?
N2 C10 C9 121.4(5) . . ?
N2 C10 H10A 123(3) . . ?
C9 C10 H10A 115(3) . . ?
C12 C11 C16 121.7(5) . . ?
C12 C11 N2 116.6(5) . . ?
C16 C11 N2 121.6(5) . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 C17 122.6(6) . . ?
C11 C12 C17 118.6(5) . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C11 117.9(5) . . ?
C15 C16 C20 122.8(5) . . ?
C11 C16 C20 119.3(5) . . ?
C19 C17 C18 114.6(7) . . ?
C19 C17 C12 115.8(6) . . ?
C18 C17 C12 110.2(5) . . ?
C19 C17 H17A 105.0 . . ?
C18 C17 H17A 105.0 . . ?
C12 C17 H17A 105.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.6(5) . . ?
C21 C20 C16 114.0(5) . . ?
C22 C20 C16 110.8(4) . . ?
C21 C20 H20A 107.0 . . ?
C22 C20 H20A 107.0 . . ?
C16 C20 H20A 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 108.5(6) . . ?
C24 C23 C28 123.7(6) . . ?
C27 C23 C28 126.9(6) . . ?
C24 C23 Yb1 75.3(4) . . ?
C27 C23 Yb1 72.5(3) . . ?
C28 C23 Yb1 126.7(4) . . ?
C23 C24 C25 107.4(6) . . ?
C23 C24 C29 124.5(5) . . ?
C25 C24 C29 127.6(6) . . ?
C23 C24 Yb1 74.6(4) . . ?
C25 C24 Yb1 73.1(4) . . ?
C29 C24 Yb1 124.1(4) . . ?
C26 C25 C24 107.1(6) . . ?
C26 C25 C30 128.2(8) . . ?
C24 C25 C30 124.3(7) . . ?
C26 C25 Yb1 72.6(5) . . ?
C24 C25 Yb1 76.3(4) . . ?
C30 C25 Yb1 122.7(5) . . ?
C27 C26 C25 108.8(7) . . ?
C27 C26 C31 123.2(8) . . ?
C25 C26 C31 127.2(8) . . ?
C27 C26 Yb1 75.5(4) . . ?
C25 C26 Yb1 76.8(5) . . ?
C31 C26 Yb1 122.5(5) . . ?
C26 C27 C23 108.2(6) . . ?
C26 C27 C32 125.1(7) . . ?
C23 C27 C32 126.5(7) . . ?
C26 C27 Yb1 73.8(4) . . ?
C23 C27 Yb1 77.5(3) . . ?
C32 C27 Yb1 119.4(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C37 106.5(7) . . ?
C34 C33 C42 126.8(8) . . ?
C37 C33 C42 126.0(6) . . ?
C34 C33 Yb1 74.2(5) . . ?
C37 C33 Yb1 73.5(3) . . ?
C42 C33 Yb1 124.8(4) . . ?
C33 C34 C35 109.3(7) . . ?
C33 C34 C38 123.9(9) . . ?
C35 C34 C38 126.3(7) . . ?
C33 C34 Yb1 75.9(5) . . ?
C35 C34 Yb1 73.6(4) . . ?
C38 C34 Yb1 124.2(5) . . ?
C34 C35 C36 108.4(5) . . ?
C34 C35 C39 124.3(6) . . ?
C36 C35 C39 127.0(6) . . ?
C34 C35 Yb1 76.7(4) . . ?
C36 C35 Yb1 75.4(3) . . ?
C39 C35 Yb1 119.7(4) . . ?
C35 C36 C37 107.8(4) . . ?
C35 C36 C40 127.0(5) . . ?
C37 C36 C40 124.0(5) . . ?
C35 C36 Yb1 74.3(3) . . ?
C37 C36 Yb1 75.4(3) . . ?
C40 C36 Yb1 126.0(4) . . ?
C36 C37 C33 107.9(5) . . ?
C36 C37 C41 123.8(5) . . ?
C33 C37 C41 127.7(5) . . ?
C36 C37 Yb1 74.4(3) . . ?
C33 C37 Yb1 76.1(3) . . ?
C41 C37 Yb1 122.1(3) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_ybipcp
_database_code_depnum_ccdc_archive 'CCDC 1552995'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-12-21 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         'C44 H56 N2 Yb'
_chemical_formula_sum            'C44 H56 N2 Yb'
_chemical_formula_weight         785.94

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   17.8249(10)
_cell_length_b                   17.7694(10)
_cell_length_c                   23.7557(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7524.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8106
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.59

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.518
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61940
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7412
_reflns_number_gt                4869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7412
_refine_ls_number_parameters     455
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.12565(2) 0.36938(2) 0.79584(2) 0.01634(3) Uani 1 1 d . . . . .
N1 N 0.23012(15) 0.43333(14) 0.73618(11) 0.0159(6) Uani 1 1 d . . . . .
N2 N 0.19714(15) 0.34735(15) 0.60234(12) 0.0249(7) Uani 1 1 d . . . . .
C1 C 0.27641(19) 0.48403(16) 0.76149(14) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.27692(17) 0.48956(16) 0.82361(14) 0.0172(8) Uani 1 1 d . . . . .
C3 C 0.25979(18) 0.42693(16) 0.85611(14) 0.0194(8) Uani 1 1 d . . . . .
H3A H 0.2536(16) 0.3787(15) 0.8378(13) 0.018(8) Uiso 1 1 d . . . . .
C4 C 0.26168(19) 0.43067(17) 0.91433(14) 0.0232(8) Uani 1 1 d . . . . .
H4A H 0.2499 0.3874 0.9361 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2808(2) 0.49774(18) 0.94086(15) 0.0264(9) Uani 1 1 d . . . . .
H5A H 0.2816 0.5010 0.9808 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2986(2) 0.55967(18) 0.90821(15) 0.0277(9) Uani 1 1 d . . . . .
H6A H 0.3122 0.6055 0.9261 0.033 Uiso 1 1 calc R U . . .
C7 C 0.29694(18) 0.55643(17) 0.85068(15) 0.0228(8) Uani 1 1 d . . . . .
H7A H 0.3094 0.5997 0.8291 0.027 Uiso 1 1 calc R U . . .
C8 C 0.32536(18) 0.52862(16) 0.72947(15) 0.0208(8) Uani 1 1 d . . . . .
H8A H 0.3574 0.5638 0.7477 0.025 Uiso 1 1 calc R U . . .
C9 C 0.32714(18) 0.52160(17) 0.67152(15) 0.0228(9) Uani 1 1 d . . . . .
H9A H 0.3598 0.5520 0.6496 0.027 Uiso 1 1 calc R U . . .
C10 C 0.28097(18) 0.46999(16) 0.64627(15) 0.0205(8) Uani 1 1 d . . . . .
H10A H 0.2811 0.4641 0.6065 0.025 Uiso 1 1 calc R U . . .
C11 C 0.23375(18) 0.42621(16) 0.67985(14) 0.0182(8) Uani 1 1 d . . . . .
C12 C 0.18925(18) 0.36445(17) 0.65428(14) 0.0199(8) Uani 1 1 d . . . . .
H12A H 0.1603(19) 0.3365(19) 0.6796(14) 0.034(10) Uiso 1 1 d . . . . .
C13 C 0.16073(19) 0.28044(18) 0.58175(14) 0.0217(8) Uani 1 1 d . . . . .
C14 C 0.0826(2) 0.27858(19) 0.57236(14) 0.0252(9) Uani 1 1 d . . . . .
C15 C 0.0521(2) 0.21057(19) 0.55371(14) 0.0270(9) Uani 1 1 d . . . . .
H15A H -0.0003 0.2072 0.5469 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0966(2) 0.14818(19) 0.54504(14) 0.0267(9) Uani 1 1 d . . . . .
H16A H 0.0746 0.1019 0.5339 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1730(2) 0.15296(19) 0.55252(14) 0.0255(9) Uani 1 1 d . . . . .
H17A H 0.2031 0.1098 0.5457 0.031 Uiso 1 1 calc R U . . .
C18 C 0.20716(19) 0.21921(19) 0.56971(14) 0.0235(9) Uani 1 1 d . . . . .
C19 C 0.03521(15) 0.34845(16) 0.58022(12) 0.0340(10) Uani 1 1 d D . . . .
H19A H 0.0508 0.3709 0.6170 0.041 Uiso 0.847(7) 1 calc R U P A 1
H19B H 0.0590 0.3846 0.6071 0.041 Uiso 0.153(7) 1 calc R U P A 2
C20 C -0.04917(16) 0.3347(3) 0.5844(2) 0.0448(13) Uani 0.847(7) 1 d D . P A 1
H20A H -0.0590 0.2957 0.6126 0.067 Uiso 0.847(7) 1 calc R U P A 1
H20B H -0.0683 0.3183 0.5478 0.067 Uiso 0.847(7) 1 calc R U P A 1
H20C H -0.0743 0.3815 0.5956 0.067 Uiso 0.847(7) 1 calc R U P A 1
C21 C 0.0529(3) 0.4073(2) 0.53513(17) 0.0560(17) Uani 0.847(7) 1 d D . P A 1
H21A H 0.0334 0.3903 0.4987 0.084 Uiso 0.847(7) 1 calc R U P A 1
H21B H 0.1073 0.4142 0.5325 0.084 Uiso 0.847(7) 1 calc R U P A 1
H21C H 0.0293 0.4552 0.5453 0.084 Uiso 0.847(7) 1 calc R U P A 1
C20* C -0.0426(3) 0.3237(6) 0.6002(3) 0.0448(13) Uani 0.153(7) 1 d D . P A 2
H20D H -0.0381 0.2978 0.6365 0.067 Uiso 0.153(7) 1 calc R U P A 2
H20E H -0.0647 0.2895 0.5724 0.067 Uiso 0.153(7) 1 calc R U P A 2
H20F H -0.0749 0.3680 0.6045 0.067 Uiso 0.153(7) 1 calc R U P A 2
C21* C 0.0310(6) 0.3808(5) 0.52051(18) 0.0560(17) Uani 0.153(7) 1 d D . P A 2
H21D H 0.0759 0.4110 0.5130 0.084 Uiso 0.153(7) 1 calc R U P A 2
H21E H -0.0137 0.4125 0.5170 0.084 Uiso 0.153(7) 1 calc R U P A 2
H21F H 0.0281 0.3394 0.4933 0.084 Uiso 0.153(7) 1 calc R U P A 2
C22 C 0.2921(2) 0.2261(2) 0.57500(16) 0.0312(10) Uani 1 1 d . . . . .
H22A H 0.3030 0.2553 0.6100 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3221(2) 0.2714(2) 0.52526(16) 0.0408(11) Uani 1 1 d . . . . .
H23A H 0.2996 0.3218 0.5256 0.061 Uiso 1 1 calc R U . . .
H23B H 0.3091 0.2458 0.4900 0.061 Uiso 1 1 calc R U . . .
H23C H 0.3767 0.2758 0.5283 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3322(2) 0.1503(2) 0.58005(18) 0.0471(12) Uani 1 1 d . . . . .
H24A H 0.3113 0.1221 0.6118 0.071 Uiso 1 1 calc R U . . .
H24B H 0.3859 0.1588 0.5863 0.071 Uiso 1 1 calc R U . . .
H24C H 0.3251 0.1216 0.5453 0.071 Uiso 1 1 calc R U . . .
C25 C 0.11223(18) 0.22142(16) 0.76538(14) 0.0196(8) Uani 1 1 d . . . . .
C26 C 0.19074(18) 0.23187(16) 0.76929(14) 0.0166(8) Uani 1 1 d . . . . .
C27 C 0.20876(18) 0.24504(16) 0.82647(14) 0.0177(8) Uani 1 1 d . . . . .
C28 C 0.14119(17) 0.24410(16) 0.85777(13) 0.0175(8) Uani 1 1 d . . . . .
C29 C 0.08201(19) 0.22816(16) 0.82045(14) 0.0200(8) Uani 1 1 d . . . . .
C30 C 0.06857(19) 0.19865(17) 0.71327(14) 0.0240(9) Uani 1 1 d . . . . .
H30A H 0.0453 0.1494 0.7195 0.036 Uiso 1 1 calc R U . . .
H30B H 0.1027 0.1957 0.6810 0.036 Uiso 1 1 calc R U . . .
H30C H 0.0295 0.2361 0.7057 0.036 Uiso 1 1 calc R U . . .
C31 C 0.24843(17) 0.21974(17) 0.72368(14) 0.0209(8) Uani 1 1 d . . . . .
H31A H 0.2789 0.1755 0.7328 0.031 Uiso 1 1 calc R U . . .
H31B H 0.2808 0.2641 0.7210 0.031 Uiso 1 1 calc R U . . .
H31C H 0.2230 0.2117 0.6876 0.031 Uiso 1 1 calc R U . . .
C32 C 0.28758(17) 0.24430(17) 0.84975(15) 0.0217(8) Uani 1 1 d . . . . .
H32A H 0.3035 0.1922 0.8560 0.033 Uiso 1 1 calc R U . . .
H32B H 0.2888 0.2717 0.8855 0.033 Uiso 1 1 calc R U . . .
H32C H 0.3216 0.2685 0.8229 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1333(2) 0.25441(17) 0.92039(13) 0.0257(8) Uani 1 1 d . . . . .
H33A H 0.0965 0.2183 0.9350 0.039 Uiso 1 1 calc R U . . .
H33B H 0.1162 0.3058 0.9284 0.039 Uiso 1 1 calc R U . . .
H33C H 0.1819 0.2459 0.9386 0.039 Uiso 1 1 calc R U . . .
C34 C 0.00291(19) 0.20797(17) 0.83778(15) 0.0261(9) Uani 1 1 d . . . . .
H34A H 0.0033 0.1597 0.8577 0.039 Uiso 1 1 calc R U . . .
H34B H -0.0288 0.2040 0.8042 0.039 Uiso 1 1 calc R U . . .
H34C H -0.0170 0.2472 0.8626 0.039 Uiso 1 1 calc R U . . .
C35 C 0.00086(18) 0.42595(17) 0.84407(15) 0.0226(8) Uani 1 1 d . . . . .
C36 C 0.05434(18) 0.48551(17) 0.84706(15) 0.0223(8) Uani 1 1 d . . . . .
C37 C 0.06780(18) 0.51077(16) 0.79193(15) 0.0223(8) Uani 1 1 d . . . . .
C38 C 0.0238(2) 0.46734(18) 0.75439(14) 0.0226(9) Uani 1 1 d . . . . .
C39 C -0.01749(17) 0.41425(17) 0.78680(15) 0.0233(9) Uani 1 1 d . . . . .
C40 C -0.0371(2) 0.39186(19) 0.89491(16) 0.0330(10) Uani 1 1 d . . . . .
H40A H -0.0579 0.4320 0.9184 0.049 Uiso 1 1 calc R U . . .
H40B H -0.0003 0.3630 0.9167 0.049 Uiso 1 1 calc R U . . .
H40C H -0.0776 0.3584 0.8826 0.049 Uiso 1 1 calc R U . . .
C41 C 0.0827(2) 0.52059(19) 0.90043(16) 0.0354(10) Uani 1 1 d . . . . .
H41A H 0.0468 0.5585 0.9135 0.053 Uiso 1 1 calc R U . . .
H41B H 0.1313 0.5445 0.8933 0.053 Uiso 1 1 calc R U . . .
H41C H 0.0886 0.4816 0.9293 0.053 Uiso 1 1 calc R U . . .
C42 C 0.11416(19) 0.57794(17) 0.77494(16) 0.0278(9) Uani 1 1 d . . . . .
H42A H 0.0829 0.6233 0.7759 0.042 Uiso 1 1 calc R U . . .
H42B H 0.1335 0.5704 0.7367 0.042 Uiso 1 1 calc R U . . .
H42C H 0.1562 0.5838 0.8012 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0139(2) 0.48393(19) 0.69315(15) 0.0323(10) Uani 1 1 d . . . . .
H43A H -0.0105 0.5330 0.6887 0.048 Uiso 1 1 calc R U . . .
H43B H -0.0174 0.4448 0.6759 0.048 Uiso 1 1 calc R U . . .
H43C H 0.0630 0.4848 0.6747 0.048 Uiso 1 1 calc R U . . .
C44 C -0.0762(2) 0.36160(19) 0.76366(18) 0.0317(9) Uani 1 1 d . . . . .
H44A H -0.1038 0.3868 0.7334 0.048 Uiso 1 1 calc R U . . .
H44B H -0.1110 0.3475 0.7937 0.048 Uiso 1 1 calc R U . . .
H44C H -0.0518 0.3163 0.7488 0.048 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 N1 2.601(3) . ?
Yb1 C39 2.682(3) . ?
Yb1 C28 2.683(3) . ?
Yb1 C29 2.691(3) . ?
Yb1 C35 2.696(3) . ?
Yb1 C38 2.701(3) . ?
Yb1 C36 2.712(3) . ?
Yb1 C37 2.717(3) . ?
Yb1 C25 2.737(3) . ?
Yb1 C27 2.758(3) . ?
Yb1 C26 2.778(3) . ?
Yb1 C3 2.969(3) . ?
Yb1 H3A 2.49(3) . ?
N1 C11 1.346(4) . ?
N1 C1 1.362(4) . ?
N2 C12 1.279(4) . ?
N2 C13 1.440(4) . ?
C1 C8 1.403(4) . ?
C1 C2 1.479(5) . ?
C2 C3 1.389(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.385(5) . ?
C3 H3A 0.97(3) . ?
C4 C5 1.391(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.368(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.383(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.370(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.484(4) . ?
C12 H12A 0.93(3) . ?
C13 C18 1.397(5) . ?
C13 C14 1.411(5) . ?
C14 C15 1.397(5) . ?
C14 C19 1.513(4) . ?
C15 C16 1.379(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17A 0.9500 . ?
C18 C22 1.524(5) . ?
C19 C20 1.527(3) . ?
C19 C21 1.530(4) . ?
C19 C20* 1.531(4) . ?
C19 C21* 1.532(4) . ?
C19 H19A 1.0000 . ?
C19 H19B 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20* H20D 0.9800 . ?
C20* H20E 0.9800 . ?
C20* H20F 0.9800 . ?
C21* H21D 0.9800 . ?
C21* H21E 0.9800 . ?
C21* H21F 0.9800 . ?
C22 C23 1.527(5) . ?
C22 C24 1.528(5) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.415(4) . ?
C25 C29 1.420(5) . ?
C25 C30 1.517(4) . ?
C26 C27 1.415(4) . ?
C26 C31 1.509(4) . ?
C27 C28 1.416(4) . ?
C27 C32 1.510(4) . ?
C28 C29 1.407(4) . ?
C28 C33 1.506(4) . ?
C29 C34 1.512(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C39 1.415(5) . ?
C35 C36 1.426(4) . ?
C35 C40 1.511(5) . ?
C36 C37 1.405(5) . ?
C36 C41 1.501(5) . ?
C37 C38 1.416(5) . ?
C37 C42 1.507(4) . ?
C38 C39 1.423(5) . ?
C38 C43 1.495(5) . ?
C39 C44 1.507(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 C39 120.50(9) . . ?
N1 Yb1 C28 125.97(9) . . ?
C39 Yb1 C28 112.88(10) . . ?
N1 Yb1 C29 137.09(9) . . ?
C39 Yb1 C29 91.12(10) . . ?
C28 Yb1 C29 30.34(10) . . ?
N1 Yb1 C35 131.24(9) . . ?
C39 Yb1 C35 30.50(10) . . ?
C28 Yb1 C35 99.29(10) . . ?
C29 Yb1 C35 90.97(10) . . ?
N1 Yb1 C38 90.06(9) . . ?
C39 Yb1 C38 30.65(10) . . ?
C28 Yb1 C38 143.52(10) . . ?
C29 Yb1 C38 119.06(10) . . ?
C35 Yb1 C38 50.22(10) . . ?
N1 Yb1 C36 104.34(9) . . ?
C39 Yb1 C36 50.49(10) . . ?
C28 Yb1 C36 115.71(10) . . ?
C29 Yb1 C36 118.46(10) . . ?
C35 Yb1 C36 30.58(9) . . ?
C38 Yb1 C36 50.07(10) . . ?
N1 Yb1 C37 81.33(9) . . ?
C39 Yb1 C37 50.31(9) . . ?
C28 Yb1 C37 145.61(10) . . ?
C29 Yb1 C37 139.44(10) . . ?
C35 Yb1 C37 49.97(10) . . ?
C38 Yb1 C37 30.30(10) . . ?
C36 Yb1 C37 30.00(10) . . ?
N1 Yb1 C25 109.76(9) . . ?
C39 Yb1 C25 100.44(10) . . ?
C28 Yb1 C25 49.98(10) . . ?
C29 Yb1 C25 30.31(10) . . ?
C35 Yb1 C25 113.47(10) . . ?
C38 Yb1 C25 117.64(10) . . ?
C36 Yb1 C25 143.95(10) . . ?
C37 Yb1 C25 147.76(10) . . ?
N1 Yb1 C27 96.27(9) . . ?
C39 Yb1 C27 140.39(9) . . ?
C28 Yb1 C27 30.12(9) . . ?
C29 Yb1 C27 49.53(10) . . ?
C35 Yb1 C27 129.03(10) . . ?
C38 Yb1 C27 166.79(10) . . ?
C36 Yb1 C27 137.99(10) . . ?
C37 Yb1 C27 162.48(10) . . ?
C25 Yb1 C27 49.25(9) . . ?
N1 Yb1 C26 87.79(9) . . ?
C39 Yb1 C26 129.85(9) . . ?
C28 Yb1 C26 49.56(10) . . ?
C29 Yb1 C26 49.44(10) . . ?
C35 Yb1 C26 140.27(9) . . ?
C38 Yb1 C26 139.90(10) . . ?
C36 Yb1 C26 165.26(10) . . ?
C37 Yb1 C26 164.61(11) . . ?
C25 Yb1 C26 29.72(9) . . ?
C27 Yb1 C26 29.62(9) . . ?
N1 Yb1 C3 62.34(9) . . ?
C39 Yb1 C3 134.63(9) . . ?
C28 Yb1 C3 86.46(9) . . ?
C29 Yb1 C3 116.69(9) . . ?
C35 Yb1 C3 109.34(9) . . ?
C38 Yb1 C3 119.69(9) . . ?
C36 Yb1 C3 84.21(9) . . ?
C37 Yb1 C3 90.21(9) . . ?
C25 Yb1 C3 121.92(9) . . ?
C27 Yb1 C3 73.50(9) . . ?
C26 Yb1 C3 94.36(9) . . ?
N1 Yb1 H3A 62.2(7) . . ?
C39 Yb1 H3A 151.9(7) . . ?
C28 Yb1 H3A 75.0(6) . . ?
C29 Yb1 H3A 103.8(6) . . ?
C35 Yb1 H3A 124.1(7) . . ?
C38 Yb1 H3A 135.9(6) . . ?
C36 Yb1 H3A 101.5(7) . . ?
C37 Yb1 H3A 107.4(6) . . ?
C25 Yb1 H3A 104.4(6) . . ?
C27 Yb1 H3A 57.1(6) . . ?
C26 Yb1 H3A 76.5(6) . . ?
C3 Yb1 H3A 17.8(6) . . ?
C11 N1 C1 118.2(3) . . ?
C11 N1 Yb1 122.4(2) . . ?
C1 N1 Yb1 118.8(2) . . ?
C12 N2 C13 118.3(3) . . ?
N1 C1 C8 120.7(3) . . ?
N1 C1 C2 119.2(3) . . ?
C8 C1 C2 120.0(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 121.2(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 Yb1 121.2(2) . . ?
C2 C3 Yb1 100.7(2) . . ?
C4 C3 H3A 119.6(18) . . ?
C2 C3 H3A 119.0(18) . . ?
Yb1 C3 H3A 52.2(17) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C1 120.2(3) . . ?
C9 C8 H8A 119.9 . . ?
C1 C8 H8A 119.9 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
N1 C11 C10 123.0(3) . . ?
N1 C11 C12 116.8(3) . . ?
C10 C11 C12 120.0(3) . . ?
N2 C12 C11 120.8(3) . . ?
N2 C12 H12A 124(2) . . ?
C11 C12 H12A 115(2) . . ?
C18 C13 C14 122.3(3) . . ?
C18 C13 N2 116.5(3) . . ?
C14 C13 N2 121.2(3) . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C19 122.1(3) . . ?
C13 C14 C19 120.8(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 117.5(3) . . ?
C17 C18 C22 121.9(3) . . ?
C13 C18 C22 120.6(3) . . ?
C14 C19 C20 115.3(3) . . ?
C14 C19 C21 111.1(3) . . ?
C20 C19 C21 111.0(3) . . ?
C14 C19 C20* 108.0(5) . . ?
C14 C19 C21* 102.7(4) . . ?
C20* C19 C21* 110.5(4) . . ?
C14 C19 H19A 106.3 . . ?
C20 C19 H19A 106.3 . . ?
C21 C19 H19A 106.3 . . ?
C14 C19 H19B 111.7 . . ?
C20* C19 H19B 111.7 . . ?
C21* C19 H19B 111.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20* H20D 109.5 . . ?
C19 C20* H20E 109.5 . . ?
H20D C20* H20E 109.5 . . ?
C19 C20* H20F 109.5 . . ?
H20D C20* H20F 109.5 . . ?
H20E C20* H20F 109.5 . . ?
C19 C21* H21D 109.5 . . ?
C19 C21* H21E 109.5 . . ?
H21D C21* H21E 109.5 . . ?
C19 C21* H21F 109.5 . . ?
H21D C21* H21F 109.5 . . ?
H21E C21* H21F 109.5 . . ?
C18 C22 C23 109.0(3) . . ?
C18 C22 C24 113.6(3) . . ?
C23 C22 C24 111.2(3) . . ?
C18 C22 H22A 107.6 . . ?
C23 C22 H22A 107.6 . . ?
C24 C22 H22A 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C29 107.7(3) . . ?
C26 C25 C30 126.6(3) . . ?
C29 C25 C30 125.4(3) . . ?
C26 C25 Yb1 76.71(17) . . ?
C29 C25 Yb1 73.05(17) . . ?
C30 C25 Yb1 121.1(2) . . ?
C25 C26 C27 108.0(3) . . ?
C25 C26 C31 127.4(3) . . ?
C27 C26 C31 123.9(3) . . ?
C25 C26 Yb1 73.57(17) . . ?
C27 C26 Yb1 74.41(17) . . ?
C31 C26 Yb1 125.0(2) . . ?
C26 C27 C28 108.0(3) . . ?
C26 C27 C32 124.1(3) . . ?
C28 C27 C32 126.8(3) . . ?
C26 C27 Yb1 75.96(17) . . ?
C28 C27 Yb1 72.00(17) . . ?
C32 C27 Yb1 127.1(2) . . ?
C29 C28 C27 108.0(3) . . ?
C29 C28 C33 125.2(3) . . ?
C27 C28 C33 126.7(3) . . ?
C29 C28 Yb1 75.18(17) . . ?
C27 C28 Yb1 77.88(17) . . ?
C33 C28 Yb1 115.54(19) . . ?
C28 C29 C25 108.2(3) . . ?
C28 C29 C34 125.1(3) . . ?
C25 C29 C34 125.8(3) . . ?
C28 C29 Yb1 74.48(17) . . ?
C25 C29 Yb1 76.64(17) . . ?
C34 C29 Yb1 123.4(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C35 C36 108.2(3) . . ?
C39 C35 C40 127.3(3) . . ?
C36 C35 C40 123.8(3) . . ?
C39 C35 Yb1 74.18(18) . . ?
C36 C35 Yb1 75.31(18) . . ?
C40 C35 Yb1 124.0(2) . . ?
C37 C36 C35 107.7(3) . . ?
C37 C36 C41 126.7(3) . . ?
C35 C36 C41 125.1(3) . . ?
C37 C36 Yb1 75.22(18) . . ?
C35 C36 Yb1 74.11(18) . . ?
C41 C36 Yb1 122.5(2) . . ?
C36 C37 C38 108.6(3) . . ?
C36 C37 C42 126.6(3) . . ?
C38 C37 C42 124.5(3) . . ?
C36 C37 Yb1 74.78(17) . . ?
C38 C37 Yb1 74.21(18) . . ?
C42 C37 Yb1 122.2(2) . . ?
C37 C38 C39 107.9(3) . . ?
C37 C38 C43 124.8(3) . . ?
C39 C38 C43 126.6(3) . . ?
C37 C38 Yb1 75.49(19) . . ?
C39 C38 Yb1 73.93(18) . . ?
C43 C38 Yb1 124.1(2) . . ?
C35 C39 C38 107.7(3) . . ?
C35 C39 C44 127.1(3) . . ?
C38 C39 C44 125.0(3) . . ?
C35 C39 Yb1 75.32(18) . . ?
C38 C39 Yb1 75.43(19) . . ?
C44 C39 Yb1 120.3(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         1.682
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.104

