# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_4_mo_MK52_0mfinal
_database_code_depnum_ccdc_archive 'CCDC 2039518'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-24 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 H90 O8 Yb8'
_chemical_formula_weight         2059.41

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

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

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

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

_cell_length_a                   11.0309(12)
_cell_length_b                   12.0062(13)
_cell_length_c                   12.2428(14)
_cell_angle_alpha                109.5700(10)
_cell_angle_beta                 111.8730(10)
_cell_angle_gamma                97.5130(10)
_cell_volume                     1355.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6401
_cell_measurement_theta_min      2.702
_cell_measurement_theta_max      23.685

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    13.685
_shelx_estimated_absorpt_T_min   0.372
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36789
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         28.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7010
_reflns_number_gt                5255
_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.
;
_vrf_PLAT973_4_mo_MK52_0mfinal   
;
PROBLEM: Check Calcd Positive Resid. Density on  Yb1    2.64 eA-3  
RESPONSE: Different absorption methods didn't solve that problem!
;


_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0368P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7010
_refine_ls_number_parameters     304
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3730(10) 0.2675(9) 0.5475(10) 0.039(2) Uani 1 1 d D . . . .
C2 C 0.3886(9) 0.3273(8) 0.8544(8) 0.0315(18) Uani 1 1 d . . . . .
C3 C 0.0724(11) 0.3884(9) 0.7835(11) 0.040(2) Uani 1 1 d . . . . .
C4 C -0.0154(9) 0.2884(8) 0.4236(8) 0.038(2) Uani 1 1 d . . . . .
H4A H -0.0311 0.3438 0.4932 0.057 Uiso 1 1 calc R U . . .
H4B H -0.0752 0.2884 0.3410 0.057 Uiso 1 1 calc R U . . .
H4C H 0.0802 0.3169 0.4415 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0305(9) 0.0031(8) 0.2539(9) 0.0291(18) Uani 1 1 d . . . . .
C6 C -0.2905(8) -0.0282(9) 0.1887(8) 0.033(2) Uani 1 1 d . . . . .
C7 C -0.2373(8) 0.1082(8) 0.5010(8) 0.0323(19) Uani 1 1 d . . . . .
H7A H -0.3280 0.0871 0.4298 0.07(3) Uiso 1 1 calc R . . . .
H7B H -0.2103 0.1951 0.5612 0.13(6) Uiso 1 1 calc R . . . .
H7C H -0.2400 0.0555 0.5468 0.11(5) Uiso 1 1 calc R . . . .
C8 C 0.3384(9) 0.5877(7) 0.6027(8) 0.0338(19) Uani 1 1 d . . . . .
H8A H 0.2565 0.5787 0.5263 0.041 Uiso 1 1 calc R U . . .
H8B H 0.3942 0.5387 0.5724 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4206(10) 0.7220(8) 0.6831(9) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.5029 0.7402 0.6699 0.048 Uiso 1 1 calc R U . . .
H9B H 0.3651 0.7767 0.6611 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4591(10) 0.7381(8) 0.8205(9) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.5444 0.7165 0.8566 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4705 0.8239 0.8770 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3392(9) 0.6492(7) 0.8058(8) 0.0335(19) Uani 1 1 d . . . . .
H11A H 0.3655 0.6238 0.8785 0.040 Uiso 1 1 calc R U . . .
H11B H 0.2641 0.6868 0.8031 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6922(8) 0.2360(8) 0.7988(9) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.6586 0.3095 0.8152 0.044 Uiso 1 1 calc R U . . .
H12B H 0.7324 0.2328 0.7382 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7973(9) 0.2422(8) 0.9241(9) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.8058 0.3142 0.9989 0.049 Uiso 1 1 calc R U . . .
H13B H 0.8877 0.2488 0.9241 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7438(10) 0.1212(9) 0.9298(9) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.8181 0.0841 0.9583 0.056 Uiso 1 1 calc R U . . .
H14B H 0.7008 0.1345 0.9892 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6403(9) 0.0413(8) 0.7923(9) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.6842 -0.0017 0.7405 0.047 Uiso 1 1 calc R U . . .
H15B H 0.5688 -0.0209 0.7887 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2219(12) 0.4229(9) 1.1116(9) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.1478 0.4572 1.0744 0.061 Uiso 1 1 calc R U . . .
H16B H 0.3059 0.4648 1.1124 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2461(12) 0.4408(10) 1.2469(9) 0.055(3) Uani 1 1 d . . . . .
H17A H 0.3417 0.4465 1.3001 0.066 Uiso 1 1 calc R U . . .
H17B H 0.2246 0.5157 1.2905 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1486(12) 0.3259(10) 1.2217(10) 0.058(3) Uani 1 1 d . . . . .
H18A H 0.0545 0.3330 1.1954 0.070 Uiso 1 1 calc R U . . .
H18B H 0.1763 0.3077 1.2991 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1591(9) 0.2283(9) 1.1124(8) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.2355 0.1951 1.1465 0.048 Uiso 1 1 calc R U . . .
H19B H 0.0733 0.1592 1.0593 0.048 Uiso 1 1 calc R U . . .
H11 H 0.465(4) 0.322(7) 0.593(8) 0.048 Uiso 1 1 d D U . . .
H12 H 0.350(12) 0.249(11) 0.462(12) 0.09(4) Uiso 1 1 d . . . . .
H13 H 0.225(14) 0.304(13) 0.621(14) 0.104 Uiso 1 1 d . U . . .
H21 H 0.386(7) 0.358(7) 0.947(7) 0.021(19) Uiso 1 1 d . . . . .
H22 H 0.420(8) 0.395(7) 0.849(7) 0.025 Uiso 1 1 d . U . . .
H23 H 0.463(7) 0.289(6) 0.873(7) 0.014(18) Uiso 1 1 d . . . . .
H31 H 0.038(8) 0.411(7) 0.715(8) 0.03(2) Uiso 1 1 d . . . . .
H32 H 0.122(14) 0.468(13) 0.849(14) 0.11(5) Uiso 1 1 d . . . . .
H33 H -0.002(16) 0.376(13) 0.798(14) 0.129 Uiso 1 1 d . U . . .
H51 H -0.001(7) 0.003(6) 0.172(7) 0.011(17) Uiso 1 1 d . . . . .
H52 H 0.076(8) -0.053(7) 0.223(8) 0.03(2) Uiso 1 1 d . . . . .
H53 H 0.116(9) 0.074(8) 0.320(8) 0.034 Uiso 1 1 d . U . . .
H61 H -0.389(9) -0.050(7) 0.157(7) 0.03(2) Uiso 1 1 d . . . . .
H62 H -0.285(7) -0.074(7) 0.115(7) 0.02(2) Uiso 1 1 d . . . . .
H63 H -0.266(7) 0.054(7) 0.197(7) 0.011(18) Uiso 1 1 d . . . . .
O1 O 0.2990(6) 0.5460(5) 0.6861(5) 0.0355(14) Uani 1 1 d . . . . .
O2 O 0.5837(6) 0.1267(5) 0.7462(6) 0.0409(15) Uani 1 1 d . . . . .
O3 O 0.1834(7) 0.2905(5) 1.0367(5) 0.0402(15) Uani 1 1 d . . . . .
O4 O 0.1072(5) 0.1164(4) 0.5908(4) 0.0202(11) Uani 1 1 d . . . . .
Yb1 Yb 0.19733(4) 0.33465(3) 0.63675(4) 0.02692(9) Uani 1 1 d . . . . .
Yb2 Yb 0.34335(3) 0.11986(3) 0.65338(3) 0.02710(9) Uani 1 1 d . . . . .
Yb3 Yb 0.14727(4) 0.20123(3) 0.81174(3) 0.02664(9) Uani 1 1 d . . . . .
Yb4 Yb -0.06646(3) 0.07455(3) 0.41111(3) 0.02261(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Yb2 2.575(9) . ?
C1 Yb1 2.645(10) . ?
C1 H11 0.96(2) . ?
C1 H12 0.91(12) . ?
C2 Yb3 2.652(9) . ?
C2 Yb2 2.676(9) . ?
C2 Yb1 2.753(9) . ?
C2 H21 1.08(8) . ?
C2 H22 0.88(8) . ?
C2 H23 0.98(7) . ?
C3 Yb3 2.578(10) . ?
C3 Yb1 2.616(10) . ?
C3 H31 0.93(8) . ?
C3 H32 0.93(14) . ?
C3 H33 0.91(16) . ?
C4 Yb4 2.495(8) . ?
C4 Yb1 2.598(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Yb4 2.500(8) . ?
C5 Yb3 2.599(8) 2_556 ?
C5 H51 0.93(7) . ?
C5 H52 0.95(8) . ?
C5 H53 1.01(8) . ?
C6 Yb4 2.643(8) . ?
C6 Yb2 2.718(9) 2_556 ?
C6 Yb3 2.769(10) 2_556 ?
C6 H61 0.97(8) . ?
C6 H62 0.92(8) . ?
C6 H63 0.95(7) . ?
C7 Yb4 2.524(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.449(9) . ?
C8 C9 1.510(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.498(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O1 1.426(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.421(9) . ?
C12 C13 1.509(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.502(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.432(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O3 1.451(10) . ?
C16 C17 1.508(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.495(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.510(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O3 1.444(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O1 Yb1 2.405(5) . ?
O2 Yb2 2.442(6) . ?
O3 Yb3 2.447(5) . ?
O4 Yb4 2.152(4) . ?
O4 Yb4 2.268(4) 2_556 ?
O4 Yb3 2.386(5) . ?
O4 Yb2 2.416(5) . ?
O4 Yb1 2.467(4) . ?
Yb1 Yb3 3.2263(6) . ?
Yb1 Yb2 3.2372(6) . ?
Yb1 Yb4 3.4213(5) . ?
Yb1 H13 0.54(14) . ?
Yb1 H22 2.61(8) . ?
Yb1 H31 2.43(8) . ?
Yb2 C7 2.547(8) 2_556 ?
Yb2 C6 2.717(9) 2_556 ?
Yb2 Yb4 3.2411(5) 2_556 ?
Yb2 Yb3 3.4350(6) . ?
Yb2 Yb4 4.2207(6) . ?
Yb2 H23 2.47(7) . ?
Yb3 C5 2.599(8) 2_556 ?
Yb3 C6 2.769(10) 2_556 ?
Yb3 Yb4 3.2505(5) 2_556 ?
Yb3 Yb4 4.1686(7) . ?
Yb3 H21 2.57(7) . ?
Yb4 O4 2.268(4) 2_556 ?
Yb4 Yb2 3.2411(5) 2_556 ?
Yb4 Yb3 3.2505(5) 2_556 ?
Yb4 Yb4 3.3180(7) 2_556 ?
Yb4 H53 2.64(8) . ?
Yb4 H63 2.63(7) . ?

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
Yb2 C1 Yb1 76.6(3) . . ?
Yb2 C1 H11 111(5) . . ?
Yb1 C1 H11 118(6) . . ?
Yb2 C1 H12 129(7) . . ?
Yb1 C1 H12 118(8) . . ?
H11 C1 H12 104(9) . . ?
Yb3 C2 Yb2 80.3(2) . . ?
Yb3 C2 Yb1 73.3(2) . . ?
Yb2 C2 Yb1 73.2(2) . . ?
Yb3 C2 H21 74(4) . . ?
Yb2 C2 H21 141(4) . . ?
Yb1 C2 H21 124(4) . . ?
Yb3 C2 H22 135(5) . . ?
Yb2 C2 H22 114(5) . . ?
Yb1 C2 H22 71(5) . . ?
H21 C2 H22 105(6) . . ?
Yb3 C2 H23 117(4) . . ?
Yb2 C2 H23 67(4) . . ?
Yb1 C2 H23 136(4) . . ?
H21 C2 H23 100(6) . . ?
H22 C2 H23 107(6) . . ?
Yb3 C3 Yb1 76.8(3) . . ?
Yb3 C3 H31 135(5) . . ?
Yb1 C3 H31 68(5) . . ?
Yb3 C3 H32 119(8) . . ?
Yb1 C3 H32 107(9) . . ?
H31 C3 H32 98(9) . . ?
Yb3 C3 H33 98(9) . . ?
Yb1 C3 H33 152(10) . . ?
H31 C3 H33 100(10) . . ?
H32 C3 H33 99(10) . . ?
Yb4 C4 Yb1 84.4(3) . . ?
Yb4 C4 H4A 109.5 . . ?
Yb1 C4 H4A 74.5 . . ?
Yb4 C4 H4B 109.5 . . ?
Yb1 C4 H4B 162.2 . . ?
H4A C4 H4B 109.5 . . ?
Yb4 C4 H4C 109.5 . . ?
Yb1 C4 H4C 54.0 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Yb4 C5 Yb3 79.2(2) . 2_556 ?
Yb4 C5 H51 126(4) . . ?
Yb3 C5 H51 97(4) 2_556 . ?
Yb4 C5 H52 145(5) . . ?
Yb3 C5 H52 82(5) 2_556 . ?
H51 C5 H52 84(6) . . ?
Yb4 C5 H53 87(5) . . ?
Yb3 C5 H53 151(4) 2_556 . ?
H51 C5 H53 112(6) . . ?
H52 C5 H53 97(6) . . ?
Yb4 C6 Yb2 74.4(2) . 2_556 ?
Yb4 C6 Yb3 73.8(2) . 2_556 ?
Yb2 C6 Yb3 77.5(3) 2_556 2_556 ?
Yb4 C6 H61 139(5) . . ?
Yb2 C6 H61 74(5) 2_556 . ?
Yb3 C6 H61 123(5) 2_556 . ?
Yb4 C6 H62 119(5) . . ?
Yb2 C6 H62 125(5) 2_556 . ?
Yb3 C6 H62 60(4) 2_556 . ?
H61 C6 H62 100(6) . . ?
Yb4 C6 H63 79(4) . . ?
Yb2 C6 H63 132(4) 2_556 . ?
Yb3 C6 H63 131(4) 2_556 . ?
H61 C6 H63 104(6) . . ?
H62 C6 H63 103(6) . . ?
Yb4 C7 H7A 109.5 . . ?
Yb4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Yb4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 106.4(6) . . ?
O1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
O1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C8 103.8(7) . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C11 C10 C9 102.6(7) . . ?
C11 C10 H10A 111.3 . . ?
C9 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
O1 C11 C10 104.9(7) . . ?
O1 C11 H11A 110.8 . . ?
C10 C11 H11A 110.8 . . ?
O1 C11 H11B 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
O2 C12 C13 106.6(7) . . ?
O2 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O2 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C14 104.8(7) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C13 103.2(7) . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
O2 C15 C14 104.0(7) . . ?
O2 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
O2 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
O3 C16 C17 106.0(8) . . ?
O3 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O3 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C18 C17 C16 101.9(8) . . ?
C18 C17 H17A 111.4 . . ?
C16 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C16 C17 H17B 111.4 . . ?
H17A C17 H17B 109.2 . . ?
C17 C18 C19 102.7(8) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
O3 C19 C18 105.1(7) . . ?
O3 C19 H19A 110.7 . . ?
C18 C19 H19A 110.7 . . ?
O3 C19 H19B 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C11 O1 C8 109.0(6) . . ?
C11 O1 Yb1 125.5(5) . . ?
C8 O1 Yb1 125.4(4) . . ?
C12 O2 C15 107.4(6) . . ?
C12 O2 Yb2 122.9(5) . . ?
C15 O2 Yb2 127.2(5) . . ?
C19 O3 C16 108.8(6) . . ?
C19 O3 Yb3 128.8(5) . . ?
C16 O3 Yb3 122.1(5) . . ?
Yb4 O4 Yb4 97.27(17) . 2_556 ?
Yb4 O4 Yb3 133.4(2) . . ?
Yb4 O4 Yb3 88.55(15) 2_556 . ?
Yb4 O4 Yb2 135.0(2) . . ?
Yb4 O4 Yb2 87.50(16) 2_556 . ?
Yb3 O4 Yb2 91.32(15) . . ?
Yb4 O4 Yb1 95.36(17) . . ?
Yb4 O4 Yb1 167.3(2) 2_556 . ?
Yb3 O4 Yb1 83.31(14) . . ?
Yb2 O4 Yb1 83.04(14) . . ?
O1 Yb1 O4 176.51(18) . . ?
O1 Yb1 C4 97.4(2) . . ?
O4 Yb1 C4 85.3(2) . . ?
O1 Yb1 C3 95.1(3) . . ?
O4 Yb1 C3 86.8(3) . . ?
C4 Yb1 C3 94.9(3) . . ?
O1 Yb1 C1 89.5(2) . . ?
O4 Yb1 C1 87.8(2) . . ?
C4 Yb1 C1 101.2(3) . . ?
C3 Yb1 C1 162.5(3) . . ?
O1 Yb1 C2 96.7(2) . . ?
O4 Yb1 C2 80.7(2) . . ?
C4 Yb1 C2 165.7(3) . . ?
C3 Yb1 C2 81.5(3) . . ?
C1 Yb1 C2 81.2(3) . . ?
O1 Yb1 Yb3 132.46(13) . . ?
O4 Yb1 Yb3 47.28(11) . . ?
C4 Yb1 Yb3 115.44(19) . . ?
C3 Yb1 Yb3 51.1(2) . . ?
C1 Yb1 Yb3 114.6(2) . . ?
C2 Yb1 Yb3 51.92(18) . . ?
O1 Yb1 Yb2 128.71(15) . . ?
O4 Yb1 Yb2 47.81(11) . . ?
C4 Yb1 Yb2 118.6(2) . . ?
C3 Yb1 Yb2 115.0(2) . . ?
C1 Yb1 Yb2 50.71(19) . . ?
C2 Yb1 Yb2 52.32(19) . . ?
Yb3 Yb1 Yb2 64.206(12) . . ?
O1 Yb1 Yb4 143.84(14) . . ?
O4 Yb1 Yb4 38.76(10) . . ?
C4 Yb1 Yb4 46.53(18) . . ?
C3 Yb1 Yb4 91.8(2) . . ?
C1 Yb1 Yb4 94.4(2) . . ?
C2 Yb1 Yb4 119.46(18) . . ?
Yb3 Yb1 Yb4 77.608(14) . . ?
Yb2 Yb1 Yb4 78.619(14) . . ?
O1 Yb1 H13 113(10) . . ?
O4 Yb1 H13 64(10) . . ?
C4 Yb1 H13 104(10) . . ?
C3 Yb1 H13 143(10) . . ?
C1 Yb1 H13 25(10) . . ?
C2 Yb1 H13 73(10) . . ?
Yb3 Yb1 H13 92(10) . . ?
Yb2 Yb1 H13 28(10) . . ?
Yb4 Yb1 H13 79(10) . . ?
O1 Yb1 H22 78.4(18) . . ?
O4 Yb1 H22 98.8(17) . . ?
C4 Yb1 H22 175.6(18) . . ?
C3 Yb1 H22 86.9(17) . . ?
C1 Yb1 H22 77.4(17) . . ?
C2 Yb1 H22 18.6(17) . . ?
Yb3 Yb1 H22 68.8(18) . . ?
Yb2 Yb1 H22 63.8(17) . . ?
Yb4 Yb1 H22 137.5(17) . . ?
H13 Yb1 H22 77(10) . . ?
O1 Yb1 H31 86.3(18) . . ?
O4 Yb1 H31 96.5(19) . . ?
C4 Yb1 H31 77(2) . . ?
C3 Yb1 H31 20.8(19) . . ?
C1 Yb1 H31 175.4(19) . . ?
C2 Yb1 H31 101(2) . . ?
Yb3 Yb1 H31 70(2) . . ?
Yb2 Yb1 H31 134(2) . . ?
Yb4 Yb1 H31 87.8(19) . . ?
H13 Yb1 H31 160(10) . . ?
H22 Yb1 H31 104(3) . . ?
O4 Yb2 O2 171.94(19) . . ?
O4 Yb2 C7 82.8(2) . 2_556 ?
O2 Yb2 C7 99.8(2) . 2_556 ?
O4 Yb2 C1 90.5(2) . . ?
O2 Yb2 C1 95.2(3) . . ?
C7 Yb2 C1 115.3(3) 2_556 . ?
O4 Yb2 C2 83.2(2) . . ?
O2 Yb2 C2 91.8(2) . . ?
C7 Yb2 C2 156.2(3) 2_556 . ?
C1 Yb2 C2 84.0(3) . . ?
O4 Yb2 C6 79.8(2) . 2_556 ?
O2 Yb2 C6 93.0(2) . 2_556 ?
C7 Yb2 C6 80.2(3) 2_556 2_556 ?
C1 Yb2 C6 160.8(3) . 2_556 ?
C2 Yb2 C6 78.4(3) . 2_556 ?
O4 Yb2 Yb1 49.15(11) . . ?
O2 Yb2 Yb1 131.72(13) . . ?
C7 Yb2 Yb1 125.20(19) 2_556 . ?
C1 Yb2 Yb1 52.7(2) . . ?
C2 Yb2 Yb1 54.5(2) . . ?
C6 Yb2 Yb1 109.6(2) 2_556 . ?
O4 Yb2 Yb4 44.36(11) . 2_556 ?
O2 Yb2 Yb4 132.64(13) . 2_556 ?
C7 Yb2 Yb4 49.97(18) 2_556 2_556 ?
C1 Yb2 Yb4 128.8(2) . 2_556 ?
C2 Yb2 Yb4 107.47(19) . 2_556 ?
C6 Yb2 Yb4 51.75(17) 2_556 2_556 ?
Yb1 Yb2 Yb4 93.184(15) . 2_556 ?
O4 Yb2 Yb3 43.99(11) . . ?
O2 Yb2 Yb3 128.24(15) . . ?
C7 Yb2 Yb3 108.09(18) 2_556 . ?
C1 Yb2 Yb3 110.1(2) . . ?
C2 Yb2 Yb3 49.54(19) . . ?
C6 Yb2 Yb3 51.9(2) 2_556 . ?
Yb1 Yb2 Yb3 57.742(11) . . ?
Yb4 Yb2 Yb3 58.185(11) 2_556 . ?
O4 Yb2 Yb4 21.14(11) . . ?
O2 Yb2 Yb4 166.71(15) . . ?
C7 Yb2 Yb4 73.01(19) 2_556 . ?
C1 Yb2 Yb4 78.5(2) . . ?
C2 Yb2 Yb4 99.1(2) . . ?
C6 Yb2 Yb4 96.62(18) 2_556 . ?
Yb1 Yb2 Yb4 52.624(10) . . ?
Yb4 Yb2 Yb4 50.752(12) 2_556 . ?
Yb3 Yb2 Yb4 65.039(12) . . ?
O4 Yb2 H23 102.9(17) . . ?
O2 Yb2 H23 71.3(17) . . ?
C7 Yb2 H23 152.0(16) 2_556 . ?
C1 Yb2 H23 92.3(16) . . ?
C2 Yb2 H23 21.5(16) . . ?
C6 Yb2 H23 74.0(15) 2_556 . ?
Yb1 Yb2 H23 74.9(17) . . ?
Yb4 Yb2 H23 116.7(16) 2_556 . ?
Yb3 Yb2 H23 63.6(17) . . ?
Yb4 Yb2 H23 120.3(17) . . ?
O4 Yb3 O3 178.50(19) . . ?
O4 Yb3 C3 89.4(3) . . ?
O3 Yb3 C3 89.3(3) . . ?
O4 Yb3 C5 85.1(2) . 2_556 ?
O3 Yb3 C5 94.9(2) . 2_556 ?
C3 Yb3 C5 121.3(3) . 2_556 ?
O4 Yb3 C2 84.3(2) . . ?
O3 Yb3 C2 96.4(2) . . ?
C3 Yb3 C2 84.2(3) . . ?
C5 Yb3 C2 152.2(3) 2_556 . ?
O4 Yb3 C6 79.3(2) . 2_556 ?
O3 Yb3 C6 102.2(2) . 2_556 ?
C3 Yb3 C6 159.7(3) . 2_556 ?
C5 Yb3 C6 74.8(3) 2_556 2_556 ?
C2 Yb3 C6 77.9(3) . 2_556 ?
O4 Yb3 Yb1 49.41(11) . . ?
O3 Yb3 Yb1 130.07(14) . . ?
C3 Yb3 Yb1 52.1(2) . . ?
C5 Yb3 Yb1 130.4(2) 2_556 . ?
C2 Yb3 Yb1 54.81(19) . . ?
C6 Yb3 Yb1 108.60(18) 2_556 . ?
O4 Yb3 Yb4 44.23(11) . 2_556 ?
O3 Yb3 Yb4 136.48(14) . 2_556 ?
C3 Yb3 Yb4 127.8(2) . 2_556 ?
C5 Yb3 Yb4 49.06(18) 2_556 2_556 ?
C2 Yb3 Yb4 107.8(2) . 2_556 ?
C6 Yb3 Yb4 51.32(18) 2_556 2_556 ?
Yb1 Yb3 Yb4 93.212(15) . 2_556 ?
O4 Yb3 Yb2 44.69(11) . . ?
O3 Yb3 Yb2 136.65(15) . . ?
C3 Yb3 Yb2 110.0(2) . . ?
C5 Yb3 Yb2 106.04(18) 2_556 . ?
C2 Yb3 Yb2 50.2(2) . . ?
C6 Yb3 Yb2 50.57(18) 2_556 . ?
Yb1 Yb3 Yb2 58.052(12) . . ?
Yb4 Yb3 Yb2 57.918(11) 2_556 . ?
O4 Yb3 Yb4 22.03(11) . . ?
O3 Yb3 Yb4 156.56(16) . . ?
C3 Yb3 Yb4 76.8(2) . . ?
C5 Yb3 Yb4 77.1(2) 2_556 . ?
C2 Yb3 Yb4 100.80(19) . . ?
C6 Yb3 Yb4 96.96(18) 2_556 . ?
Yb1 Yb3 Yb4 53.286(12) . . ?
Yb4 Yb3 Yb4 51.328(11) 2_556 . ?
Yb2 Yb3 Yb4 66.625(12) . . ?
O4 Yb3 H21 108.0(17) . . ?
O3 Yb3 H21 72.7(17) . . ?
C3 Yb3 H21 83.6(16) . . ?
C5 Yb3 H21 152.6(16) 2_556 . ?
C2 Yb3 H21 23.7(17) . . ?
C6 Yb3 H21 84.0(16) 2_556 . ?
Yb1 Yb3 H21 72.6(16) . . ?
Yb4 Yb3 H21 126.4(17) 2_556 . ?
Yb2 Yb3 H21 71.6(17) . . ?
Yb4 Yb3 H21 123.3(17) . . ?
O4 Yb4 O4 82.73(17) . 2_556 ?
O4 Yb4 C4 94.9(2) . . ?
O4 Yb4 C4 177.5(2) 2_556 . ?
O4 Yb4 C5 100.9(3) . . ?
O4 Yb4 C5 90.0(2) 2_556 . ?
C4 Yb4 C5 91.4(3) . . ?
O4 Yb4 C7 97.3(2) . . ?
O4 Yb4 C7 86.3(2) 2_556 . ?
C4 Yb4 C7 93.1(3) . . ?
C5 Yb4 C7 160.8(3) . . ?
O4 Yb4 C6 166.9(2) . . ?
O4 Yb4 C6 84.1(2) 2_556 . ?
C4 Yb4 C6 98.2(3) . . ?
C5 Yb4 C6 78.8(3) . . ?
C7 Yb4 C6 82.1(3) . . ?
O4 Yb4 Yb2 115.99(12) . 2_556 ?
O4 Yb4 Yb2 48.14(12) 2_556 2_556 ?
C4 Yb4 Yb2 132.8(2) . 2_556 ?
C5 Yb4 Yb2 114.6(2) . 2_556 ?
C7 Yb4 Yb2 50.58(19) . 2_556 ?
C6 Yb4 Yb2 53.9(2) . 2_556 ?
O4 Yb4 Yb3 114.58(12) . 2_556 ?
O4 Yb4 Yb3 47.22(12) 2_556 2_556 ?
C4 Yb4 Yb3 135.0(2) . 2_556 ?
C5 Yb4 Yb3 51.76(19) . 2_556 ?
C7 Yb4 Yb3 114.39(19) . 2_556 ?
C6 Yb4 Yb3 54.9(2) . 2_556 ?
Yb2 Yb4 Yb3 63.896(11) 2_556 2_556 ?
O4 Yb4 Yb4 42.70(12) . 2_556 ?
O4 Yb4 Yb4 40.03(11) 2_556 2_556 ?
C4 Yb4 Yb4 137.64(19) . 2_556 ?
C5 Yb4 Yb4 97.0(2) . 2_556 ?
C7 Yb4 Yb4 92.2(2) . 2_556 ?
C6 Yb4 Yb4 124.2(2) . 2_556 ?
Yb2 Yb4 Yb4 80.096(14) 2_556 2_556 ?
Yb3 Yb4 Yb4 78.778(16) 2_556 2_556 ?
O4 Yb4 Yb1 45.88(12) . . ?
O4 Yb4 Yb1 128.60(11) 2_556 . ?
C4 Yb4 Yb1 49.09(19) . . ?
C5 Yb4 Yb1 98.1(2) . . ?
C7 Yb4 Yb1 98.96(19) . . ?
C6 Yb4 Yb1 147.2(2) . . ?
Yb2 Yb4 Yb1 146.414(15) 2_556 . ?
Yb3 Yb4 Yb1 144.505(14) 2_556 . ?
Yb4 Yb4 Yb1 88.574(16) 2_556 . ?
O4 Yb4 Yb3 24.59(13) . . ?
O4 Yb4 Yb3 85.42(11) 2_556 . ?
C4 Yb4 Yb3 92.09(19) . . ?
C5 Yb4 Yb3 125.5(2) . . ?
C7 Yb4 Yb3 73.03(19) . . ?
C6 Yb4 Yb3 153.58(19) . . ?
Yb2 Yb4 Yb3 101.899(12) 2_556 . ?
Yb3 Yb4 Yb3 128.672(11) 2_556 . ?
Yb4 Yb4 Yb3 49.894(11) 2_556 . ?
Yb1 Yb4 Yb3 49.106(9) . . ?
O4 Yb4 Yb2 23.90(13) . . ?
O4 Yb4 Yb2 84.86(11) 2_556 . ?
C4 Yb4 Yb2 93.4(2) . . ?
C5 Yb4 Yb2 77.1(2) . . ?
C7 Yb4 Yb2 121.17(19) . . ?
C6 Yb4 Yb2 153.4(2) . . ?
Yb2 Yb4 Yb2 129.248(11) 2_556 . ?
Yb3 Yb4 Yb2 100.654(12) 2_556 . ?
Yb4 Yb4 Yb2 49.152(10) 2_556 . ?
Yb1 Yb4 Yb2 48.756(10) . . ?
Yb3 Yb4 Yb2 48.336(8) . . ?
O4 Yb4 H53 84.0(18) . . ?
O4 Yb4 H53 102.4(17) 2_556 . ?
C4 Yb4 H53 78.2(17) . . ?
C5 Yb4 H53 22.5(18) . . ?
C7 Yb4 H53 171.3(17) . . ?
C6 Yb4 H53 98.6(18) . . ?
Yb2 Yb4 H53 136.3(19) 2_556 . ?
Yb3 Yb4 H53 72.5(19) 2_556 . ?
Yb4 Yb4 H53 94.5(17) 2_556 . ?
Yb1 Yb4 H53 75.7(19) . . ?
Yb3 Yb4 H53 107.3(18) . . ?
Yb2 Yb4 H53 60.5(18) . . ?
O4 Yb4 H63 172.3(16) . . ?
O4 Yb4 H63 105.0(16) 2_556 . ?
C4 Yb4 H63 77.4(16) . . ?
C5 Yb4 H63 79.0(15) . . ?
C7 Yb4 H63 83.8(15) . . ?
C6 Yb4 H63 20.8(15) . . ?
Yb2 Yb4 H63 70.5(16) 2_556 . ?
Yb3 Yb4 H63 71.5(15) 2_556 . ?
Yb4 Yb4 H63 145.0(16) 2_556 . ?
Yb1 Yb4 H63 126.4(16) . . ?
Yb3 Yb4 H63 154.0(15) . . ?
Yb2 Yb4 H63 154.2(15) . . ?
H53 Yb4 H63 94(2) . . ?

_refine_diff_density_max         3.352
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.270



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_5_mo_MK103_P212121
_database_code_depnum_ccdc_archive 'CCDC 2039519'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-24 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            'C24 H40 O Yb'
_chemical_formula_weight         517.60

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'
Yb Yb -0.3850 5.5486 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.521(3)
_cell_length_b                   15.070(4)
_cell_length_c                   18.244(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2342.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8345
_cell_measurement_theta_min      2.609
_cell_measurement_theta_max      28.55

_exptl_crystal_description       column
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   0.5759
_exptl_transmission_factor_max   0.7465
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    4.001
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35504
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         32.046
_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             8160
_reflns_number_gt                6513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0143P)²+0.0070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8160
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2907(8) 0.4085(4) 0.4948(3) 0.0336(14) Uani 1 1 d . . . . .
C2 C 0.1514(10) 0.4519(4) 0.4777(3) 0.0273(13) Uani 1 1 d . . . . .
C3 C 0.1735(9) 0.5447(4) 0.4864(3) 0.0282(15) Uani 1 1 d . . . . .
C4 C 0.3300(7) 0.5573(3) 0.5106(3) 0.0271(11) Uani 1 1 d . . . . .
C5 C 0.4020(6) 0.4733(4) 0.5154(3) 0.0319(12) Uani 1 1 d . . . . .
C6 C 0.3103(9) 0.3088(3) 0.5011(4) 0.063(2) Uani 1 1 d . . . . .
H6A H 0.2742 0.2891 0.5494 0.095 Uiso 1 1 calc R U . . .
H6B H 0.4212 0.2933 0.4949 0.095 Uiso 1 1 calc R U . . .
H6C H 0.2481 0.2795 0.4629 0.095 Uiso 1 1 calc R U . . .
C7 C -0.0065(8) 0.4086(4) 0.4635(4) 0.0477(18) Uani 1 1 d . . . . .
H7A H -0.0565 0.3939 0.5103 0.071 Uiso 1 1 calc R U . . .
H7B H 0.0087 0.3543 0.4348 0.071 Uiso 1 1 calc R U . . .
H7C H -0.0736 0.4497 0.4361 0.071 Uiso 1 1 calc R U . . .
C8 C 0.0469(8) 0.6136(4) 0.4818(3) 0.0397(15) Uani 1 1 d . . . . .
H8A H -0.0219 0.6087 0.5247 0.060 Uiso 1 1 calc R U . . .
H8B H -0.0146 0.6044 0.4371 0.060 Uiso 1 1 calc R U . . .
H8C H 0.0945 0.6728 0.4807 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3992(7) 0.6424(4) 0.5398(3) 0.0442(15) Uani 1 1 d . . . . .
H9A H 0.3783 0.6469 0.5925 0.066 Uiso 1 1 calc R U . . .
H9B H 0.3514 0.6931 0.5145 0.066 Uiso 1 1 calc R U . . .
H9C H 0.5127 0.6427 0.5314 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5669(7) 0.4563(4) 0.5445(3) 0.0545(17) Uani 1 1 d . . . . .
H10A H 0.5666 0.4610 0.5981 0.082 Uiso 1 1 calc R U . . .
H10B H 0.6393 0.5002 0.5240 0.082 Uiso 1 1 calc R U . . .
H10C H 0.6008 0.3966 0.5302 0.082 Uiso 1 1 calc R U . . .
C11 C 0.5595(6) 0.5762(3) 0.2772(3) 0.0283(10) Uani 1 1 d . . . . .
C12 C 0.5274(6) 0.6409(3) 0.3308(3) 0.0267(10) Uani 1 1 d . . . . .
C13 C 0.3695(7) 0.6676(3) 0.3214(3) 0.0270(13) Uani 1 1 d . . . . .
C14 C 0.3060(6) 0.6194(3) 0.2616(3) 0.0298(11) Uani 1 1 d . . . . .
C15 C 0.4249(6) 0.5626(3) 0.2348(3) 0.0296(11) Uani 1 1 d . . . . .
C16 C 0.6449(7) 0.6803(4) 0.3831(3) 0.0485(15) Uani 1 1 d . . . . .
H16A H 0.7464 0.6866 0.3584 0.073 Uiso 1 1 calc R U . . .
H16B H 0.6565 0.6413 0.4257 0.073 Uiso 1 1 calc R U . . .
H16C H 0.6082 0.7388 0.3993 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2900(8) 0.7463(4) 0.3580(3) 0.0459(15) Uani 1 1 d . . . . .
H17A H 0.3005 0.7988 0.3267 0.069 Uiso 1 1 calc R U . . .
H17B H 0.3396 0.7578 0.4055 0.069 Uiso 1 1 calc R U . . .
H17C H 0.1785 0.7330 0.3653 0.069 Uiso 1 1 calc R U . . .
C18 C 0.1455(7) 0.6342(4) 0.2299(4) 0.0505(16) Uani 1 1 d . . . . .
H18A H 0.1364 0.6958 0.2131 0.076 Uiso 1 1 calc R U . . .
H18B H 0.0660 0.6227 0.2676 0.076 Uiso 1 1 calc R U . . .
H18C H 0.1292 0.5939 0.1885 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4142(7) 0.5046(5) 0.1682(2) 0.0493(13) Uani 1 1 d . . . . .
H19A H 0.5000 0.5190 0.1345 0.074 Uiso 1 1 calc R U . . .
H19B H 0.3134 0.5145 0.1437 0.074 Uiso 1 1 calc R U . . .
H19C H 0.4223 0.4422 0.1829 0.074 Uiso 1 1 calc R U . . .
C20 C 0.7213(7) 0.5396(4) 0.2604(3) 0.0483(16) Uani 1 1 d . . . . .
H20A H 0.7826 0.5844 0.2340 0.072 Uiso 1 1 calc R U . . .
H20B H 0.7112 0.4863 0.2300 0.072 Uiso 1 1 calc R U . . .
H20C H 0.7746 0.5245 0.3063 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4537(9) 0.2916(4) 0.3185(4) 0.0563(18) Uani 1 1 d . . . . .
H21A H 0.4776 0.2665 0.2697 0.068 Uiso 1 1 calc R U . . .
H21B H 0.4218 0.2425 0.3513 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5946(8) 0.3363(4) 0.3485(4) 0.0541(18) Uani 1 1 d . . . . .
H22A H 0.6820 0.2941 0.3503 0.081 Uiso 1 1 calc R U . . .
H22B H 0.5721 0.3580 0.3980 0.081 Uiso 1 1 calc R U . . .
H22C H 0.6229 0.3865 0.3169 0.081 Uiso 1 1 calc R U . . .
C23 C 0.1858(9) 0.3193(4) 0.2841(4) 0.060(2) Uani 1 1 d . . . . .
H23A H 0.1402 0.2774 0.3200 0.073 Uiso 1 1 calc R U . . .
H23B H 0.2080 0.2862 0.2384 0.073 Uiso 1 1 calc R U . . .
C24 C 0.0722(8) 0.3909(4) 0.2688(4) 0.0556(18) Uani 1 1 d . . . . .
H24A H -0.0261 0.3651 0.2509 0.083 Uiso 1 1 calc R U . . .
H24B H 0.1155 0.4309 0.2315 0.083 Uiso 1 1 calc R U . . .
H24C H 0.0519 0.4244 0.3139 0.083 Uiso 1 1 calc R U . . .
Yb1 Yb 0.35270(2) 0.50106(2) 0.37133(2) 0.02013(5) Uani 1 1 d . . . . .
O1 O 0.3284(5) 0.3552(2) 0.3126(2) 0.0371(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(10) . ?
C1 C5 1.411(8) . ?
C1 C6 1.517(7) . ?
C1 Yb1 2.702(5) . ?
C2 C3 1.419(6) . ?
C2 C7 1.518(10) . ?
C2 Yb1 2.694(7) . ?
C3 C4 1.417(11) . ?
C3 C8 1.500(9) . ?
C3 Yb1 2.678(6) . ?
C4 C5 1.410(8) . ?
C4 C9 1.509(7) . ?
C4 Yb1 2.685(5) . ?
C5 C10 1.524(7) . ?
C5 Yb1 2.694(5) . ?
C11 C15 1.399(7) . ?
C11 C12 1.407(7) . ?
C11 C20 1.516(7) . ?
C11 Yb1 2.709(5) . ?
C12 C13 1.414(8) . ?
C12 C16 1.506(7) . ?
C12 Yb1 2.684(5) . ?
C13 C14 1.418(7) . ?
C13 C17 1.520(8) . ?
C13 Yb1 2.674(5) . ?
C14 C15 1.413(7) . ?
C14 C18 1.502(7) . ?
C14 Yb1 2.710(5) . ?
C15 C19 1.500(7) . ?
C15 Yb1 2.728(5) . ?
C21 O1 1.439(7) . ?
C21 C22 1.482(10) . ?
C23 O1 1.428(8) . ?
C23 C24 1.476(9) . ?
Yb1 O1 2.454(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.9(5) . . ?
C2 C1 C6 125.2(6) . . ?
C5 C1 C6 126.3(6) . . ?
C2 C1 Yb1 74.8(3) . . ?
C5 C1 Yb1 74.5(3) . . ?
C6 C1 Yb1 123.5(4) . . ?
C1 C2 C3 109.0(8) . . ?
C1 C2 C7 126.4(5) . . ?
C3 C2 C7 124.0(8) . . ?
C1 C2 Yb1 75.4(4) . . ?
C3 C2 Yb1 74.1(5) . . ?
C7 C2 Yb1 124.0(4) . . ?
C4 C3 C2 106.9(7) . . ?
C4 C3 C8 127.0(5) . . ?
C2 C3 C8 125.5(9) . . ?
C4 C3 Yb1 74.9(4) . . ?
C2 C3 Yb1 75.3(5) . . ?
C8 C3 Yb1 122.4(4) . . ?
C5 C4 C3 108.0(5) . . ?
C5 C4 C9 124.9(5) . . ?
C3 C4 C9 126.2(5) . . ?
C5 C4 Yb1 75.2(3) . . ?
C3 C4 Yb1 74.4(3) . . ?
C9 C4 Yb1 125.0(3) . . ?
C4 C5 C1 108.2(4) . . ?
C4 C5 C10 125.1(5) . . ?
C1 C5 C10 126.6(5) . . ?
C4 C5 Yb1 74.5(3) . . ?
C1 C5 Yb1 75.1(3) . . ?
C10 C5 Yb1 120.7(3) . . ?
C15 C11 C12 109.0(5) . . ?
C15 C11 C20 125.5(5) . . ?
C12 C11 C20 124.7(5) . . ?
C15 C11 Yb1 75.8(3) . . ?
C12 C11 Yb1 73.9(3) . . ?
C20 C11 Yb1 124.6(3) . . ?
C11 C12 C13 107.3(5) . . ?
C11 C12 C16 125.7(5) . . ?
C13 C12 C16 126.7(5) . . ?
C11 C12 Yb1 75.9(3) . . ?
C13 C12 Yb1 74.3(3) . . ?
C16 C12 Yb1 120.3(3) . . ?
C12 C13 C14 108.1(5) . . ?
C12 C13 C17 126.4(5) . . ?
C14 C13 C17 124.5(5) . . ?
C12 C13 Yb1 75.1(3) . . ?
C14 C13 Yb1 76.2(3) . . ?
C17 C13 Yb1 124.0(4) . . ?
C15 C14 C13 107.6(5) . . ?
C15 C14 C18 127.5(5) . . ?
C13 C14 C18 124.6(5) . . ?
C15 C14 Yb1 75.7(3) . . ?
C13 C14 Yb1 73.3(3) . . ?
C18 C14 Yb1 121.1(4) . . ?
C11 C15 C14 107.9(4) . . ?
C11 C15 C19 125.7(5) . . ?
C14 C15 C19 126.2(5) . . ?
C11 C15 Yb1 74.3(3) . . ?
C14 C15 Yb1 74.2(3) . . ?
C19 C15 Yb1 121.8(3) . . ?
O1 C21 C22 109.0(5) . . ?
O1 C23 C24 110.5(5) . . ?
O1 Yb1 C13 134.15(15) . . ?
O1 Yb1 C3 120.92(18) . . ?
C13 Yb1 C3 93.86(17) . . ?
O1 Yb1 C12 129.04(16) . . ?
C13 Yb1 C12 30.61(17) . . ?
C3 Yb1 C12 109.85(17) . . ?
O1 Yb1 C4 133.60(15) . . ?
C13 Yb1 C4 91.72(16) . . ?
C3 Yb1 C4 30.6(2) . . ?
C12 Yb1 C4 93.04(15) . . ?
O1 Yb1 C2 90.83(15) . . ?
C13 Yb1 C2 122.52(18) . . ?
C3 Yb1 C2 30.64(13) . . ?
C12 Yb1 C2 140.12(16) . . ?
C4 Yb1 C2 50.14(17) . . ?
O1 Yb1 C5 107.45(15) . . ?
C13 Yb1 C5 118.02(17) . . ?
C3 Yb1 C5 50.37(17) . . ?
C12 Yb1 C5 107.71(16) . . ?
C4 Yb1 C5 30.38(17) . . ?
C2 Yb1 C5 49.7(2) . . ?
O1 Yb1 C1 83.42(16) . . ?
C13 Yb1 C1 141.17(17) . . ?
C3 Yb1 C1 50.31(17) . . ?
C12 Yb1 C1 138.02(18) . . ?
C4 Yb1 C1 50.18(18) . . ?
C2 Yb1 C1 29.9(2) . . ?
C5 Yb1 C1 30.32(17) . . ?
O1 Yb1 C11 98.79(14) . . ?
C13 Yb1 C11 49.96(17) . . ?
C3 Yb1 C11 139.94(17) . . ?
C12 Yb1 C11 30.25(15) . . ?
C4 Yb1 C11 120.98(16) . . ?
C2 Yb1 C11 170.36(16) . . ?
C5 Yb1 C11 125.58(16) . . ?
C1 Yb1 C11 150.64(17) . . ?
O1 Yb1 C14 104.75(17) . . ?
C13 Yb1 C14 30.53(16) . . ?
C3 Yb1 C14 109.50(17) . . ?
C12 Yb1 C14 50.30(15) . . ?
C4 Yb1 C14 118.72(17) . . ?
C2 Yb1 C14 128.28(19) . . ?
C5 Yb1 C14 147.73(17) . . ?
C1 Yb1 C14 157.94(18) . . ?
C11 Yb1 C14 49.63(15) . . ?
O1 Yb1 C15 85.70(14) . . ?
C13 Yb1 C15 50.04(16) . . ?
C3 Yb1 C15 139.54(17) . . ?
C12 Yb1 C15 49.94(15) . . ?
C4 Yb1 C15 140.61(15) . . ?
C2 Yb1 C15 153.5(2) . . ?
C5 Yb1 C15 155.27(16) . . ?
C1 Yb1 C15 168.79(16) . . ?
C11 Yb1 C15 29.82(15) . . ?
C14 Yb1 C15 30.13(16) . . ?
C23 O1 C21 114.0(5) . . ?
C23 O1 Yb1 124.8(4) . . ?
C21 O1 Yb1 120.1(4) . . ?

_refine_diff_density_max         2.239
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.110



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

data_2_mo_MK51_0m_Cili
_database_code_depnum_ccdc_archive 'CCDC 2039521'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-24 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            'C24 H72 N4 Si8 Yb2'
_chemical_formula_weight         987.65

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8586(4)
_cell_length_b                   12.4947(6)
_cell_length_c                   21.8119(9)
_cell_angle_alpha                73.7690(10)
_cell_angle_beta                 86.7190(10)
_cell_angle_gamma                71.3230(10)
_cell_volume                     2194.58(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    108603
_cell_measurement_theta_min      2.261
_cell_measurement_theta_max      30.495

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   0.4675
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    4.473
_shelx_estimated_absorpt_T_min   0.262
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108513
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.973
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13408
_reflns_number_gt                11648
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0164P)²+2.8414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13408
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.8393(3) 0.9267(2) 0.28384(12) 0.0231(5) Uani 1 1 d . . . . .
H1A H 0.9058 0.8462 0.3046 0.028 Uiso 1 1 calc R U . . .
H1B H 0.9047 0.9790 0.2753 0.028 Uiso 1 1 calc R U . . .
H1C H 0.7933 0.9290 0.2435 0.043(10) Uiso 1 1 calc R . . . .
C2 C 0.5694(3) 1.13597(19) 0.29597(12) 0.0220(5) Uani 1 1 d . . . . .
H2A H 0.6479 1.1781 0.2862 0.033 Uiso 1 1 calc R U . . .
H2B H 0.4888 1.1712 0.3235 0.033 Uiso 1 1 calc R U . . .
H2C H 0.5177 1.1414 0.2562 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7733(3) 0.9738(2) 0.41244(13) 0.0262(5) Uani 1 1 d . . . . .
H3A H 0.8485 1.0185 0.4007 0.039 Uiso 1 1 calc R U . . .
H3B H 0.8309 0.8923 0.4354 0.039 Uiso 1 1 calc R U . . .
H3C H 0.6929 1.0091 0.4400 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2767(3) 1.0320(2) 0.40233(13) 0.0314(6) Uani 1 1 d . . . . .
H4A H 0.2297 1.0741 0.3593 0.047 Uiso 1 1 calc R U . . .
H4B H 0.3366 1.0762 0.4154 0.047 Uiso 1 1 calc R U . . .
H4C H 0.1918 1.0237 0.4323 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4976(3) 0.8062(2) 0.48617(12) 0.0263(5) Uani 1 1 d . . . . .
H5A H 0.5686 0.7268 0.4882 0.039 Uiso 1 1 calc R U . . .
H5B H 0.4099 0.8013 0.5152 0.039 Uiso 1 1 calc R U . . .
H5C H 0.5577 0.8507 0.4989 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2856(3) 0.7995(3) 0.38580(14) 0.0332(6) Uani 1 1 d . . . . .
H6A H 0.2301 0.8406 0.3441 0.050 Uiso 1 1 calc R U . . .
H6B H 0.2072 0.7944 0.4192 0.050 Uiso 1 1 calc R U . . .
H6C H 0.3522 0.7201 0.3855 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4968(3) 0.4591(3) 0.15026(14) 0.0342(6) Uani 1 1 d . . . . .
H7A H 0.4830 0.5343 0.1591 0.051 Uiso 1 1 calc R U . . .
H7B H 0.4852 0.4015 0.1897 0.051 Uiso 1 1 calc R U . . .
H7C H 0.4158 0.4698 0.1184 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7164(4) 0.2588(3) 0.10651(17) 0.0444(8) Uani 1 1 d . . . . .
H8A H 0.6286 0.2686 0.0779 0.067 Uiso 1 1 calc R U . . .
H8B H 0.7101 0.2036 0.1478 0.067 Uiso 1 1 calc R U . . .
H8C H 0.8184 0.2280 0.0875 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7083(4) 0.5057(3) 0.03762(13) 0.0391(7) Uani 1 1 d . . . . .
H9A H 0.8098 0.4743 0.0184 0.059 Uiso 1 1 calc R U . . .
H9B H 0.6991 0.5837 0.0417 0.059 Uiso 1 1 calc R U . . .
H9C H 0.6199 0.5119 0.0104 0.059 Uiso 1 1 calc R U . . .
C10 C 1.1452(4) 0.3083(2) 0.10323(14) 0.0359(7) Uani 1 1 d . . . . .
H10A H 1.0957 0.2797 0.0748 0.054 Uiso 1 1 calc R U . . .
H10B H 1.2560 0.2579 0.1134 0.054 Uiso 1 1 calc R U . . .
H10C H 1.1428 0.3891 0.0819 0.054 Uiso 1 1 calc R U . . .
C11 C 1.0553(3) 0.1473(2) 0.21971(13) 0.0281(5) Uani 1 1 d . . . . .
H11A H 1.0085 0.1150 0.1924 0.042 Uiso 1 1 calc R U . . .
H11B H 1.0003 0.1421 0.2602 0.042 Uiso 1 1 calc R U . . .
H11C H 1.1687 0.1024 0.2281 0.042 Uiso 1 1 calc R U . . .
C12 C 1.1487(3) 0.3510(2) 0.23157(13) 0.0243(5) Uani 1 1 d . . . . .
H12A H 1.1645 0.4257 0.2082 0.029 Uiso 1 1 calc R U . . .
H12B H 1.2525 0.2905 0.2440 0.029 Uiso 1 1 calc R U . . .
H12C H 1.0886 0.3606 0.2699 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1470(3) 0.4060(2) 0.39934(12) 0.0239(5) Uani 1 1 d . . . . .
H13A H 1.1870 0.3574 0.3699 0.036 Uiso 1 1 calc R U . . .
H13B H 1.0950 0.3647 0.4347 0.036 Uiso 1 1 calc R U . . .
H13C H 1.2361 0.4209 0.4163 0.036 Uiso 1 1 calc R U . . .
C14 C 1.1094(3) 0.6236(2) 0.28944(12) 0.0208(5) Uani 1 1 d . . . . .
H14A H 1.1792 0.5654 0.2694 0.031 Uiso 1 1 calc R U . . .
H14B H 1.1737 0.6595 0.3071 0.031 Uiso 1 1 calc R U . . .
H14C H 1.0323 0.6846 0.2574 0.031 Uiso 1 1 calc R U . . .
C15 C 0.9439(3) 0.6391(2) 0.41467(11) 0.0222(5) Uani 1 1 d . . . . .
H15A H 1.0340 0.6641 0.4218 0.033 Uiso 1 1 calc R U . . .
H15B H 0.9175 0.5915 0.4552 0.033 Uiso 1 1 calc R U . . .
H15C H 0.8514 0.7084 0.3977 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8452(3) 0.2917(2) 0.36704(16) 0.0357(7) Uani 1 1 d . . . . .
H16A H 0.8608 0.2829 0.3236 0.054 Uiso 1 1 calc R U . . .
H16B H 0.7841 0.2414 0.3907 0.054 Uiso 1 1 calc R U . . .
H16C H 0.9492 0.2685 0.3888 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5387(4) 0.4818(3) 0.32280(16) 0.0409(7) Uani 1 1 d . . . . .
H17A H 0.5552 0.4792 0.2784 0.061 Uiso 1 1 calc R U . . .
H17B H 0.4703 0.5604 0.3237 0.061 Uiso 1 1 calc R U . . .
H17C H 0.4875 0.4236 0.3450 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6921(4) 0.4588(3) 0.44697(14) 0.0374(7) Uani 1 1 d . . . . .
H18A H 0.6347 0.5406 0.4461 0.056 Uiso 1 1 calc R U . . .
H18B H 0.7929 0.4322 0.4715 0.056 Uiso 1 1 calc R U . . .
H18C H 0.6268 0.4092 0.4671 0.056 Uiso 1 1 calc R U . . .
C19 C 1.0341(3) 0.6620(2) 0.11275(12) 0.0244(5) Uani 1 1 d . . . . .
H19A H 1.0902 0.6301 0.1546 0.029 Uiso 1 1 calc R U . . .
H19B H 1.1077 0.6825 0.0797 0.029 Uiso 1 1 calc R U . . .
H19C H 0.9944 0.6029 0.1039 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7851(3) 0.8562(2) 0.02757(11) 0.0275(5) Uani 1 1 d . . . . .
H20A H 0.8708 0.8724 -0.0001 0.041 Uiso 1 1 calc R U . . .
H20B H 0.6953 0.9288 0.0224 0.041 Uiso 1 1 calc R U . . .
H20C H 0.7499 0.7975 0.0158 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9501(3) 0.9074(2) 0.12624(12) 0.0238(5) Uani 1 1 d . . . . .
H21A H 1.0208 0.9252 0.0914 0.036 Uiso 1 1 calc R U . . .
H21B H 1.0114 0.8743 0.1669 0.036 Uiso 1 1 calc R U . . .
H21C H 0.8650 0.9798 0.1274 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4377(3) 0.8028(2) 0.08359(13) 0.0272(5) Uani 1 1 d . . . . .
H22A H 0.4880 0.8271 0.0432 0.041 Uiso 1 1 calc R U . . .
H22B H 0.3228 0.8444 0.0790 0.041 Uiso 1 1 calc R U . . .
H22C H 0.4563 0.7179 0.0949 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4805(3) 1.0028(2) 0.12755(13) 0.0276(5) Uani 1 1 d . . . . .
H23A H 0.5411 1.0283 0.0904 0.041 Uiso 1 1 calc R U . . .
H23B H 0.5106 1.0240 0.1640 0.041 Uiso 1 1 calc R U . . .
H23C H 0.3662 1.0415 0.1174 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4034(3) 0.8053(3) 0.22056(13) 0.0289(6) Uani 1 1 d . . . . .
H24A H 0.4371 0.7203 0.2403 0.035 Uiso 1 1 calc R U . . .
H24B H 0.2903 0.8331 0.2075 0.035 Uiso 1 1 calc R U . . .
H24C H 0.4193 0.8450 0.2514 0.035 Uiso 1 1 calc R U . . .
N1 N 0.5610(2) 0.88578(16) 0.34834(9) 0.0165(4) Uani 1 1 d . . . . .
N2 N 0.8444(2) 0.40017(17) 0.16879(9) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.8313(2) 0.54506(15) 0.32119(8) 0.0135(3) Uani 1 1 d . . . . .
N4 N 0.7247(2) 0.76238(16) 0.16883(9) 0.0150(3) Uani 1 1 d . . . . .
Si1 Si 0.67265(8) 0.97687(5) 0.33835(3) 0.01719(12) Uani 1 1 d . . . . .
Si2 Si 0.41470(7) 0.88248(6) 0.40235(3) 0.01778(12) Uani 1 1 d . . . . .
Si3 Si 0.70113(9) 0.40467(6) 0.11877(3) 0.02362(14) Uani 1 1 d . . . . .
Si4 Si 1.03306(8) 0.30510(6) 0.17845(3) 0.01935(13) Uani 1 1 d . . . . .
Si5 Si 0.99953(7) 0.54906(5) 0.35572(3) 0.01538(11) Uani 1 1 d . . . . .
Si6 Si 0.73402(7) 0.44824(5) 0.36313(3) 0.01621(12) Uani 1 1 d . . . . .
Si7 Si 0.86034(7) 0.79835(5) 0.11286(3) 0.01634(12) Uani 1 1 d . . . . .
Si8 Si 0.52574(7) 0.83932(6) 0.14818(3) 0.01703(12) Uani 1 1 d . . . . .
Yb1 Yb 0.68841(2) 0.76020(2) 0.28700(2) 0.01475(3) Uani 1 1 d . . . . .
Yb2 Yb 0.86543(2) 0.54731(2) 0.20876(2) 0.01519(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.900(2) . ?
C1 Yb1 2.794(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.884(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.875(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si2 1.876(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.877(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.879(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si3 1.882(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si3 1.877(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.876(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si4 1.866(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si4 1.875(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si4 1.899(3) . ?
C12 Yb2 2.842(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si5 1.872(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si5 1.890(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si5 1.882(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si6 1.867(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si6 1.856(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si6 1.878(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si7 1.896(2) . ?
C19 Yb2 2.830(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si7 1.873(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si7 1.876(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si8 1.874(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si8 1.876(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si8 1.890(3) . ?
C24 Yb1 2.801(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 Si1 1.697(2) . ?
N1 Si2 1.7031(19) . ?
N1 Yb1 2.3222(18) . ?
N2 Si4 1.696(2) . ?
N2 Si3 1.698(2) . ?
N2 Yb2 2.3039(19) . ?
N3 Si5 1.7288(19) . ?
N3 Si6 1.7323(19) . ?
N3 Yb2 2.4471(18) . ?
N3 Yb1 2.4885(17) . ?
N4 Si8 1.7312(19) . ?
N4 Si7 1.7341(19) . ?
N4 Yb2 2.4908(18) . ?
N4 Yb1 2.5728(18) . ?
Si1 Yb1 3.1683(6) . ?
Si4 Yb2 3.1509(6) . ?
Si5 Yb1 3.2262(6) . ?
Si5 Yb2 3.4897(6) . ?
Si6 Yb2 3.5170(6) . ?
Si7 Yb2 3.2354(6) . ?
Si8 Yb1 3.1838(6) . ?
Yb1 Yb2 3.46511(18) . ?

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
Si1 C1 Yb1 82.54(8) . . ?
Si1 C1 H1A 109.5 . . ?
Yb1 C1 H1A 67.3 . . ?
Si1 C1 H1B 109.5 . . ?
Yb1 C1 H1B 167.7 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
Yb1 C1 H1C 62.6 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 Yb2 80.65(8) . . ?
Si4 C12 H12A 109.5 . . ?
Yb2 C12 H12A 65.8 . . ?
Si4 C12 H12B 109.5 . . ?
Yb2 C12 H12B 169.9 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
Yb2 C12 H12C 65.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C19 Yb2 83.92(8) . . ?
Si7 C19 H19A 109.5 . . ?
Yb2 C19 H19A 67.0 . . ?
Si7 C19 H19B 109.5 . . ?
Yb2 C19 H19B 166.3 . . ?
H19A C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
Yb2 C19 H19C 61.7 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si8 C24 Yb1 83.05(9) . . ?
Si8 C24 H24A 109.5 . . ?
Yb1 C24 H24A 76.2 . . ?
Si8 C24 H24B 109.5 . . ?
Yb1 C24 H24B 162.4 . . ?
H24A C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
Yb1 C24 H24C 53.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 N1 Si2 123.86(11) . . ?
Si1 N1 Yb1 102.95(9) . . ?
Si2 N1 Yb1 132.35(10) . . ?
Si4 N2 Si3 125.17(12) . . ?
Si4 N2 Yb2 102.89(9) . . ?
Si3 N2 Yb2 128.77(10) . . ?
Si5 N3 Si6 118.91(10) . . ?
Si5 N3 Yb2 112.23(9) . . ?
Si6 N3 Yb2 113.50(9) . . ?
Si5 N3 Yb1 98.20(8) . . ?
Si6 N3 Yb1 120.46(9) . . ?
Yb2 N3 Yb1 89.18(6) . . ?
Si8 N4 Si7 115.91(10) . . ?
Si8 N4 Yb2 130.85(10) . . ?
Si7 N4 Yb2 98.37(8) . . ?
Si8 N4 Yb1 93.35(8) . . ?
Si7 N4 Yb1 133.46(10) . . ?
Yb2 N4 Yb1 86.35(6) . . ?
N1 Si1 C3 116.02(11) . . ?
N1 Si1 C2 115.95(11) . . ?
C3 Si1 C2 106.97(12) . . ?
N1 Si1 C1 106.57(10) . . ?
C3 Si1 C1 105.86(12) . . ?
C2 Si1 C1 104.38(11) . . ?
N1 Si1 Yb1 45.59(6) . . ?
C3 Si1 Yb1 127.44(8) . . ?
C2 Si1 Yb1 125.47(8) . . ?
C1 Si1 Yb1 60.98(7) . . ?
N1 Si2 C4 113.62(11) . . ?
N1 Si2 C5 112.17(11) . . ?
C4 Si2 C5 107.16(12) . . ?
N1 Si2 C6 111.19(11) . . ?
C4 Si2 C6 106.15(14) . . ?
C5 Si2 C6 106.06(13) . . ?
N2 Si3 C9 110.60(12) . . ?
N2 Si3 C8 114.55(13) . . ?
C9 Si3 C8 106.65(16) . . ?
N2 Si3 C7 110.97(12) . . ?
C9 Si3 C7 108.13(14) . . ?
C8 Si3 C7 105.61(15) . . ?
N2 Si4 C10 114.50(12) . . ?
N2 Si4 C11 116.20(11) . . ?
C10 Si4 C11 107.26(12) . . ?
N2 Si4 C12 107.41(10) . . ?
C10 Si4 C12 105.46(14) . . ?
C11 Si4 C12 105.07(12) . . ?
N2 Si4 Yb2 45.46(7) . . ?
C10 Si4 Yb2 117.30(9) . . ?
C11 Si4 Yb2 135.42(9) . . ?
C12 Si4 Yb2 62.87(7) . . ?
N3 Si5 C13 117.93(11) . . ?
N3 Si5 C15 110.94(10) . . ?
C13 Si5 C15 105.68(11) . . ?
N3 Si5 C14 107.15(10) . . ?
C13 Si5 C14 106.80(11) . . ?
C15 Si5 C14 107.92(11) . . ?
N3 Si5 Yb1 49.77(6) . . ?
C13 Si5 Yb1 166.54(9) . . ?
C15 Si5 Yb1 77.59(8) . . ?
C14 Si5 Yb1 84.07(8) . . ?
N3 Si5 Yb2 40.47(6) . . ?
C13 Si5 Yb2 113.45(8) . . ?
C15 Si5 Yb2 139.56(8) . . ?
C14 Si5 Yb2 70.60(8) . . ?
Yb1 Si5 Yb2 61.976(11) . . ?
N3 Si6 C17 109.81(12) . . ?
N3 Si6 C16 113.16(11) . . ?
C17 Si6 C16 105.92(15) . . ?
N3 Si6 C18 112.52(11) . . ?
C17 Si6 C18 106.92(16) . . ?
C16 Si6 C18 108.11(15) . . ?
N3 Si6 Yb2 39.65(6) . . ?
C17 Si6 Yb2 85.49(11) . . ?
C16 Si6 Yb2 91.87(10) . . ?
C18 Si6 Yb2 151.84(10) . . ?
N4 Si7 C20 115.83(11) . . ?
N4 Si7 C21 115.24(10) . . ?
C20 Si7 C21 105.53(12) . . ?
N4 Si7 C19 110.04(10) . . ?
C20 Si7 C19 103.19(12) . . ?
C21 Si7 C19 105.91(12) . . ?
N4 Si7 Yb2 49.61(6) . . ?
C20 Si7 Yb2 125.72(9) . . ?
C21 Si7 Yb2 128.42(8) . . ?
C19 Si7 Yb2 60.43(8) . . ?
N4 Si8 C22 116.13(11) . . ?
N4 Si8 C23 113.11(11) . . ?
C22 Si8 C23 108.77(12) . . ?
N4 Si8 C24 108.60(10) . . ?
C22 Si8 C24 105.35(13) . . ?
C23 Si8 C24 103.89(13) . . ?
N4 Si8 Yb1 53.78(6) . . ?
C22 Si8 Yb1 149.66(9) . . ?
C23 Si8 Yb1 101.03(9) . . ?
C24 Si8 Yb1 60.84(8) . . ?
N1 Yb1 N3 129.44(6) . . ?
N1 Yb1 N4 139.54(6) . . ?
N3 Yb1 N4 90.76(6) . . ?
N1 Yb1 C1 67.94(7) . . ?
N3 Yb1 C1 122.37(7) . . ?
N4 Yb1 C1 96.46(7) . . ?
N1 Yb1 C24 91.76(7) . . ?
N3 Yb1 C24 110.11(7) . . ?
N4 Yb1 C24 66.24(7) . . ?
C1 Yb1 C24 125.07(8) . . ?
N1 Yb1 Si1 31.47(5) . . ?
N3 Yb1 Si1 135.30(4) . . ?
N4 Yb1 Si1 123.35(4) . . ?
C1 Yb1 Si1 36.47(5) . . ?
C24 Yb1 Si1 109.96(6) . . ?
N1 Yb1 Si8 112.48(5) . . ?
N3 Yb1 Si8 111.45(4) . . ?
N4 Yb1 Si8 32.88(4) . . ?
C1 Yb1 Si8 104.34(5) . . ?
C24 Yb1 Si8 36.11(5) . . ?
Si1 Yb1 Si8 112.484(17) . . ?
N1 Yb1 Si5 114.63(5) . . ?
N3 Yb1 Si5 32.03(4) . . ?
N4 Yb1 Si5 102.27(4) . . ?
C1 Yb1 Si5 91.12(5) . . ?
C24 Yb1 Si5 142.09(6) . . ?
Si1 Yb1 Si5 106.294(17) . . ?
Si8 Yb1 Si5 132.829(16) . . ?
N1 Yb1 Yb2 173.23(5) . . ?
N3 Yb1 Yb2 44.92(4) . . ?
N4 Yb1 Yb2 45.84(4) . . ?
C1 Yb1 Yb2 117.64(5) . . ?
C24 Yb1 Yb2 87.80(6) . . ?
Si1 Yb1 Yb2 153.950(12) . . ?
Si8 Yb1 Yb2 70.674(12) . . ?
Si5 Yb1 Yb2 62.751(12) . . ?
N2 Yb2 N3 123.53(6) . . ?
N2 Yb2 N4 127.72(7) . . ?
N3 Yb2 N4 93.71(6) . . ?
N2 Yb2 C19 102.19(7) . . ?
N3 Yb2 C19 130.92(7) . . ?
N4 Yb2 C19 67.67(6) . . ?
N2 Yb2 C12 67.66(7) . . ?
N3 Yb2 C12 94.92(7) . . ?
N4 Yb2 C12 151.20(7) . . ?
C19 Yb2 C12 86.09(7) . . ?
N2 Yb2 Si4 31.65(5) . . ?
N3 Yb2 Si4 117.45(4) . . ?
N4 Yb2 Si4 148.73(4) . . ?
C19 Yb2 Si4 91.46(5) . . ?
C12 Yb2 Si4 36.48(5) . . ?
N2 Yb2 Si7 120.29(5) . . ?
N3 Yb2 Si7 114.72(4) . . ?
N4 Yb2 Si7 32.02(4) . . ?
C19 Yb2 Si7 35.65(5) . . ?
C12 Yb2 Si7 120.90(5) . . ?
Si4 Yb2 Si7 123.507(16) . . ?
N2 Yb2 Yb1 148.22(5) . . ?
N3 Yb2 Yb1 45.90(4) . . ?
N4 Yb2 Yb1 47.81(4) . . ?
C19 Yb2 Yb1 102.32(5) . . ?
C12 Yb2 Yb1 133.99(5) . . ?
Si4 Yb2 Yb1 163.208(13) . . ?
Si7 Yb2 Yb1 72.585(12) . . ?
N2 Yb2 Si5 133.18(5) . . ?
N3 Yb2 Si5 27.30(4) . . ?
N4 Yb2 Si5 97.18(4) . . ?
C19 Yb2 Si5 107.37(6) . . ?
C12 Yb2 Si5 78.92(5) . . ?
Si4 Yb2 Si5 111.611(16) . . ?
Si7 Yb2 Si5 104.621(16) . . ?
Yb1 Yb2 Si5 55.273(11) . . ?
N2 Yb2 Si6 97.73(5) . . ?
N3 Yb2 Si6 26.85(4) . . ?
N4 Yb2 Si6 107.72(4) . . ?
C19 Yb2 Si6 157.44(6) . . ?
C12 Yb2 Si6 91.83(5) . . ?
Si4 Yb2 Si6 100.177(16) . . ?
Si7 Yb2 Si6 136.237(15) . . ?
Yb1 Yb2 Si6 63.665(11) . . ?
Si5 Yb2 Si6 50.352(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 N1 Si1 C3 52.68(17) . . . . ?
Yb1 N1 Si1 C3 -117.95(11) . . . . ?
Si2 N1 Si1 C2 -74.11(17) . . . . ?
Yb1 N1 Si1 C2 115.26(11) . . . . ?
Si2 N1 Si1 C1 170.24(13) . . . . ?
Yb1 N1 Si1 C1 -0.40(12) . . . . ?
Si2 N1 Si1 Yb1 170.64(18) . . . . ?
Yb1 C1 Si1 N1 0.32(10) . . . . ?
Yb1 C1 Si1 C3 124.41(9) . . . . ?
Yb1 C1 Si1 C2 -122.88(9) . . . . ?
Si1 N1 Si2 C4 46.25(18) . . . . ?
Yb1 N1 Si2 C4 -146.13(14) . . . . ?
Si1 N1 Si2 C5 -75.48(16) . . . . ?
Yb1 N1 Si2 C5 92.13(16) . . . . ?
Si1 N1 Si2 C6 165.94(15) . . . . ?
Yb1 N1 Si2 C6 -26.45(19) . . . . ?
Si4 N2 Si3 C9 -89.44(18) . . . . ?
Yb2 N2 Si3 C9 66.90(18) . . . . ?
Si4 N2 Si3 C8 31.1(2) . . . . ?
Yb2 N2 Si3 C8 -172.56(15) . . . . ?
Si4 N2 Si3 C7 150.56(15) . . . . ?
Yb2 N2 Si3 C7 -53.10(17) . . . . ?
Si3 N2 Si4 C10 56.28(19) . . . . ?
Yb2 N2 Si4 C10 -105.00(13) . . . . ?
Si3 N2 Si4 C11 -69.71(18) . . . . ?
Yb2 N2 Si4 C11 129.01(11) . . . . ?
Si3 N2 Si4 C12 173.02(14) . . . . ?
Yb2 N2 Si4 C12 11.74(12) . . . . ?
Si3 N2 Si4 Yb2 161.28(19) . . . . ?
Yb2 C12 Si4 N2 -9.38(10) . . . . ?
Yb2 C12 Si4 C10 113.14(10) . . . . ?
Yb2 C12 Si4 C11 -133.69(10) . . . . ?
Si6 N3 Si5 C13 41.70(16) . . . . ?
Yb2 N3 Si5 C13 -94.17(12) . . . . ?
Yb1 N3 Si5 C13 173.35(10) . . . . ?
Si6 N3 Si5 C15 -80.33(14) . . . . ?
Yb2 N3 Si5 C15 143.80(10) . . . . ?
Yb1 N3 Si5 C15 51.32(11) . . . . ?
Si6 N3 Si5 C14 162.09(12) . . . . ?
Yb2 N3 Si5 C14 26.23(12) . . . . ?
Yb1 N3 Si5 C14 -66.26(10) . . . . ?
Si6 N3 Si5 Yb1 -131.65(14) . . . . ?
Yb2 N3 Si5 Yb1 92.48(9) . . . . ?
Si6 N3 Si5 Yb2 135.87(16) . . . . ?
Yb1 N3 Si5 Yb2 -92.48(9) . . . . ?
Si5 N3 Si6 C17 169.11(15) . . . . ?
Yb2 N3 Si6 C17 -55.55(15) . . . . ?
Yb1 N3 Si6 C17 48.20(16) . . . . ?
Si5 N3 Si6 C16 -72.77(17) . . . . ?
Yb2 N3 Si6 C16 62.57(15) . . . . ?
Yb1 N3 Si6 C16 166.32(13) . . . . ?
Si5 N3 Si6 C18 50.15(17) . . . . ?
Yb2 N3 Si6 C18 -174.51(13) . . . . ?
Yb1 N3 Si6 C18 -70.76(15) . . . . ?
Si5 N3 Si6 Yb2 -135.34(16) . . . . ?
Yb1 N3 Si6 Yb2 103.75(12) . . . . ?
Si8 N4 Si7 C20 -27.66(16) . . . . ?
Yb2 N4 Si7 C20 116.09(11) . . . . ?
Yb1 N4 Si7 C20 -151.01(13) . . . . ?
Si8 N4 Si7 C21 96.20(14) . . . . ?
Yb2 N4 Si7 C21 -120.06(10) . . . . ?
Yb1 N4 Si7 C21 -27.16(17) . . . . ?
Si8 N4 Si7 C19 -144.17(12) . . . . ?
Yb2 N4 Si7 C19 -0.43(12) . . . . ?
Yb1 N4 Si7 C19 92.48(15) . . . . ?
Si8 N4 Si7 Yb2 -143.74(15) . . . . ?
Yb1 N4 Si7 Yb2 92.90(12) . . . . ?
Yb2 C19 Si7 N4 0.37(11) . . . . ?
Yb2 C19 Si7 C20 -123.81(10) . . . . ?
Yb2 C19 Si7 C21 125.54(9) . . . . ?
Si7 N4 Si8 C22 71.07(15) . . . . ?
Yb2 N4 Si8 C22 -58.26(17) . . . . ?
Yb1 N4 Si8 C22 -146.33(11) . . . . ?
Si7 N4 Si8 C23 -55.73(15) . . . . ?
Yb2 N4 Si8 C23 174.93(12) . . . . ?
Yb1 N4 Si8 C23 86.87(11) . . . . ?
Si7 N4 Si8 C24 -170.50(13) . . . . ?
Yb2 N4 Si8 C24 60.17(16) . . . . ?
Yb1 N4 Si8 C24 -27.90(12) . . . . ?
Si7 N4 Si8 Yb1 -142.60(14) . . . . ?
Yb2 N4 Si8 Yb1 88.07(12) . . . . ?
Yb1 C24 Si8 N4 25.61(11) . . . . ?
Yb1 C24 Si8 C22 150.66(9) . . . . ?
Yb1 C24 Si8 C23 -95.04(10) . . . . ?

_refine_diff_density_max         2.469
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.107



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_6_mo_MK31_0m
_database_code_depnum_ccdc_archive 'CCDC 2039520'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-24 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            'C31 H55 B N6 O1.50 Yb'
_chemical_formula_weight         719.66

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6943(12)
_cell_length_b                   15.8997(16)
_cell_length_c                   19.6227(19)
_cell_angle_alpha                79.970(3)
_cell_angle_beta                 80.792(3)
_cell_angle_gamma                81.066(3)
_cell_volume                     3515.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    187
_cell_measurement_theta_min      5.555
_cell_measurement_theta_max      20.025

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.692
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            169173
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         28.696
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18045
_reflns_number_gt                12844
_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.
;

_vrf_PLAT413_6_mo_MK31_0m        
;
PROBLEM: Short Inter XH3 .. XHn     H7B      ..H3B_2     
RESPONSE:Disordered THF solvent!
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+2.6918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18045
_refine_ls_number_parameters     848
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_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
O1_2 O 0.8204(14) 0.7779(10) 0.9641(9) 0.109(5) Uani 0.363(13) 1 d D U P A 2
C1_2 C 0.7023(15) 0.8062(12) 0.9444(12) 0.085(5) Uani 0.363(13) 1 d D U P A 2
H1A_2 H 0.6493 0.7639 0.9680 0.102 Uiso 0.363(13) 1 calc R U P A 2
H1B_2 H 0.7052 0.8097 0.8933 0.102 Uiso 0.363(13) 1 calc R U P A 2
C2_2 C 0.6570(15) 0.8930(11) 0.9655(11) 0.074(4) Uani 0.363(13) 1 d D U P A 2
H2A_2 H 0.6376 0.9355 0.9244 0.089 Uiso 0.363(13) 1 calc R U P A 2
H2B_2 H 0.5860 0.8896 1.0004 0.089 Uiso 0.363(13) 1 calc R U P A 2
C3_2 C 0.7490(18) 0.9172(12) 0.9949(13) 0.067(5) Uani 0.363(13) 1 d D U P A 2
H3A_2 H 0.7170 0.9427 1.0377 0.080 Uiso 0.363(13) 1 calc R U P A 2
H3B_2 H 0.7900 0.9602 0.9610 0.080 Uiso 0.363(13) 1 calc R U P A 2
C4_2 C 0.8284(19) 0.8401(14) 1.0115(12) 0.092(5) Uani 0.363(13) 1 d D U P A 2
H4A_2 H 0.8079 0.8141 1.0607 0.111 Uiso 0.363(13) 1 calc R U P A 2
H4B_2 H 0.9092 0.8543 1.0053 0.111 Uiso 0.363(13) 1 calc R U P A 2
O1_1 O 0.7526(8) 0.9172(6) 0.9703(5) 0.089(3) Uani 0.637(13) 1 d D U P A 1
C1_1 C 0.8563(9) 0.8644(7) 0.9891(6) 0.073(3) Uani 0.637(13) 1 d D U P A 1
H1A_1 H 0.8814 0.8844 1.0287 0.088 Uiso 0.637(13) 1 calc R U P A 1
H1B_1 H 0.9196 0.8694 0.9491 0.088 Uiso 0.637(13) 1 calc R U P A 1
C2_1 C 0.8354(11) 0.7731(8) 1.0091(11) 0.125(4) Uani 0.637(13) 1 d D U P A 1
H2A_1 H 0.8355 0.7545 1.0599 0.150 Uiso 0.637(13) 1 calc R U P A 1
H2B_1 H 0.8963 0.7350 0.9837 0.150 Uiso 0.637(13) 1 calc R U P A 1
C3_1 C 0.7177(12) 0.7707(9) 0.9891(11) 0.139(5) Uani 0.637(13) 1 d D U P A 1
H3A_1 H 0.7229 0.7290 0.9563 0.167 Uiso 0.637(13) 1 calc R U P A 1
H3B_1 H 0.6617 0.7539 1.0309 0.167 Uiso 0.637(13) 1 calc R U P A 1
C4_1 C 0.6813(14) 0.8568(9) 0.9561(10) 0.128(5) Uani 0.637(13) 1 d D U P A 1
H4A_1 H 0.5984 0.8744 0.9737 0.154 Uiso 0.637(13) 1 calc R U P A 1
H4B_1 H 0.6880 0.8580 0.9050 0.154 Uiso 0.637(13) 1 calc R U P A 1
C1 C 0.3268(3) 1.1306(2) 0.61862(19) 0.0279(8) Uani 1 1 d . . . . .
H01 H 0.243(3) 1.074(2) 0.5192(16) 0.013(8) Uiso 1 1 d . . . . .
C2 C 0.3592(3) 1.1341(2) 0.6822(2) 0.0298(8) Uani 1 1 d . . . . .
H2 H 0.3902 1.1800 0.6950 0.036 Uiso 1 1 calc R U . . .
H02 H 0.730(3) 0.549(2) 0.9025(18) 0.024(9) Uiso 1 1 d . . . . .
C3 C 0.3372(3) 1.0564(2) 0.72416(19) 0.0297(8) Uani 1 1 d . . . . .
C4 C 0.3508(3) 1.0275(3) 0.8006(2) 0.0330(9) Uani 1 1 d . . . . .
C5 C 0.4094(5) 1.0927(3) 0.8265(2) 0.0564(13) Uani 1 1 d . . . . .
H5A H 0.4875 1.0961 0.8000 0.085 Uiso 1 1 calc R U . . .
H5B H 0.4161 1.0747 0.8762 0.085 Uiso 1 1 calc R U . . .
H5C H 0.3623 1.1494 0.8199 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4255(4) 0.9396(3) 0.8110(2) 0.0446(11) Uani 1 1 d . . . . .
H6A H 0.3869 0.8965 0.7964 0.067 Uiso 1 1 calc R U . . .
H6B H 0.4353 0.9229 0.8605 0.067 Uiso 1 1 calc R U . . .
H6C H 0.5023 0.9428 0.7829 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2305(4) 1.0198(3) 0.8433(2) 0.0480(12) Uani 1 1 d . . . . .
H7A H 0.1791 1.0742 0.8340 0.072 Uiso 1 1 calc R U . . .
H7B H 0.2383 1.0072 0.8932 0.072 Uiso 1 1 calc R U . . .
H7C H 0.1969 0.9732 0.8301 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3277(4) 1.1986(3) 0.5555(2) 0.0397(10) Uani 1 1 d . . . . .
H8A H 0.3746 1.1750 0.5154 0.060 Uiso 1 1 calc R U . . .
H8B H 0.3615 1.2477 0.5643 0.060 Uiso 1 1 calc R U . . .
H8C H 0.2475 1.2176 0.5454 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3487(3) 0.9214(3) 0.48542(18) 0.0298(8) Uani 1 1 d . . . . .
C10 C 0.3592(3) 0.8351(3) 0.4820(2) 0.0338(9) Uani 1 1 d . . . . .
H10 H 0.4006 0.8060 0.4453 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2956(3) 0.7983(2) 0.54464(19) 0.0303(8) Uani 1 1 d . . . . .
C12 C 0.2757(4) 0.7057(3) 0.5664(2) 0.0381(9) Uani 1 1 d . . . . .
C13 C 0.2002(4) 0.6928(3) 0.6382(2) 0.0467(11) Uani 1 1 d . . . . .
H13A H 0.1251 0.7297 0.6363 0.070 Uiso 1 1 calc R U . . .
H13B H 0.2407 0.7082 0.6734 0.070 Uiso 1 1 calc R U . . .
H13C H 0.1868 0.6324 0.6507 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3952(4) 0.6489(3) 0.5707(3) 0.0546(13) Uani 1 1 d . . . . .
H14A H 0.3833 0.5881 0.5818 0.082 Uiso 1 1 calc R U . . .
H14B H 0.4329 0.6640 0.6072 0.082 Uiso 1 1 calc R U . . .
H14C H 0.4452 0.6585 0.5257 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2147(5) 0.6776(3) 0.5125(3) 0.0565(13) Uani 1 1 d . . . . .
H15A H 0.2630 0.6847 0.4667 0.085 Uiso 1 1 calc R U . . .
H15B H 0.1387 0.7130 0.5096 0.085 Uiso 1 1 calc R U . . .
H15C H 0.2032 0.6169 0.5265 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3974(4) 0.9917(3) 0.4332(2) 0.0400(10) Uani 1 1 d . . . . .
H16A H 0.4460 0.9669 0.3942 0.060 Uiso 1 1 calc R U . . .
H16B H 0.4449 1.0217 0.4554 0.060 Uiso 1 1 calc R U . . .
H16C H 0.3330 1.0327 0.4156 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0059(3) 1.0726(2) 0.5624(2) 0.0307(8) Uani 1 1 d . . . . .
C18 C -0.0944(3) 1.0593(3) 0.6070(2) 0.0342(9) Uani 1 1 d . . . . .
H18 H -0.1717 1.0839 0.5998 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0609(3) 1.0023(3) 0.6653(2) 0.0311(8) Uani 1 1 d . . . . .
C20 C -0.1346(3) 0.9637(3) 0.7300(2) 0.0390(10) Uani 1 1 d . . . . .
C21 C -0.0852(4) 0.9726(3) 0.7951(2) 0.0434(10) Uani 1 1 d . . . . .
H21A H -0.0064 0.9407 0.7946 0.065 Uiso 1 1 calc R U . . .
H21B H -0.1356 0.9491 0.8367 0.065 Uiso 1 1 calc R U . . .
H21C H -0.0819 1.0336 0.7961 0.065 Uiso 1 1 calc R U . . .
C22 C -0.1353(5) 0.8677(3) 0.7273(3) 0.0620(14) Uani 1 1 d . . . . .
H22A H -0.1662 0.8617 0.6851 0.093 Uiso 1 1 calc R U . . .
H22B H -0.1847 0.8425 0.7686 0.093 Uiso 1 1 calc R U . . .
H22C H -0.0554 0.8376 0.7265 0.093 Uiso 1 1 calc R U . . .
C23 C -0.2596(4) 1.0111(4) 0.7339(3) 0.0611(14) Uani 1 1 d . . . . .
H23A H -0.2576 1.0730 0.7311 0.092 Uiso 1 1 calc R U . . .
H23B H -0.3050 0.9896 0.7783 0.092 Uiso 1 1 calc R U . . .
H23C H -0.2961 1.0010 0.6950 0.092 Uiso 1 1 calc R U . . .
C24 C 0.0216(4) 1.1257(3) 0.4917(2) 0.0426(10) Uani 1 1 d . . . . .
H24A H 0.0752 1.0923 0.4595 0.064 Uiso 1 1 calc R U . . .
H24B H 0.0540 1.1779 0.4948 0.064 Uiso 1 1 calc R U . . .
H24C H -0.0542 1.1417 0.4745 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1445(4) 0.7821(3) 0.8244(2) 0.0422(10) Uani 1 1 d . . . . .
H25A H 0.1726 0.7212 0.8219 0.063 Uiso 1 1 calc R U . . .
H25B H 0.0590 0.7900 0.8346 0.063 Uiso 1 1 calc R U . . .
H25C H 0.1776 0.8002 0.8615 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4444(4) 0.7222(3) 0.7590(3) 0.0469(11) Uani 1 1 d . U . . .
H26A H 0.4266 0.6665 0.7501 0.056 Uiso 0.83(2) 1 calc R U P B 1
H26B H 0.4076 0.7315 0.8066 0.056 Uiso 0.83(2) 1 calc R U P B 1
H26C H 0.4403 0.7425 0.8043 0.056 Uiso 0.17(2) 1 calc R U P B 2
H26D H 0.3957 0.6749 0.7657 0.056 Uiso 0.17(2) 1 calc R U P B 2
C29 C 0.5012(3) 0.8219(3) 0.6595(2) 0.0422(10) Uani 1 1 d . U . . .
H29A H 0.5143 0.8792 0.6677 0.051 Uiso 0.83(2) 1 calc R U P B 1
H29B H 0.4870 0.8264 0.6106 0.051 Uiso 0.83(2) 1 calc R U P B 1
H29C H 0.4956 0.8855 0.6521 0.051 Uiso 0.17(2) 1 calc R U P B 2
H29D H 0.5069 0.8020 0.6139 0.051 Uiso 0.17(2) 1 calc R U P B 2
C30 C 0.8269(3) 0.3863(3) 0.9569(2) 0.0351(9) Uani 1 1 d . . . . .
C31 C 0.8331(4) 0.2983(3) 0.9756(2) 0.0379(10) Uani 1 1 d . . . . .
H31 H 0.8734 0.2635 1.0111 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7688(3) 0.2710(2) 0.93238(18) 0.0314(8) Uani 1 1 d . . . . .
C33 C 0.7438(4) 0.1803(3) 0.9331(2) 0.0374(9) Uani 1 1 d . . . . .
C34 C 0.6868(4) 0.1734(3) 0.8703(2) 0.0491(11) Uani 1 1 d . . . . .
H34A H 0.7405 0.1871 0.8274 0.074 Uiso 1 1 calc R U . . .
H34B H 0.6146 0.2140 0.8691 0.074 Uiso 1 1 calc R U . . .
H34C H 0.6684 0.1146 0.8737 0.074 Uiso 1 1 calc R U . . .
C35 C 0.6611(5) 0.1551(3) 0.9995(2) 0.0554(13) Uani 1 1 d . . . . .
H35A H 0.5850 0.1906 0.9973 0.083 Uiso 1 1 calc R U . . .
H35B H 0.6939 0.1641 1.0402 0.083 Uiso 1 1 calc R U . . .
H35C H 0.6512 0.0942 1.0038 0.083 Uiso 1 1 calc R U . . .
C36 C 0.8573(4) 0.1187(3) 0.9346(3) 0.0595(13) Uani 1 1 d . . . . .
H36A H 0.8407 0.0595 0.9379 0.089 Uiso 1 1 calc R U . . .
H36B H 0.8938 0.1238 0.9750 0.089 Uiso 1 1 calc R U . . .
H36C H 0.9106 0.1334 0.8916 0.089 Uiso 1 1 calc R U . . .
C37 C 0.8850(4) 0.4473(3) 0.9852(2) 0.0490(11) Uani 1 1 d . . . . .
H37A H 0.9466 0.4692 0.9495 0.074 Uiso 1 1 calc R U . . .
H37B H 0.9195 0.4173 1.0266 0.074 Uiso 1 1 calc R U . . .
H37C H 0.8272 0.4956 0.9980 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8553(3) 0.5906(3) 0.7803(2) 0.0399(10) Uani 1 1 d . . . . .
C39 C 0.8826(4) 0.6009(3) 0.7089(2) 0.0426(10) Uani 1 1 d . . . . .
H39 H 0.9335 0.6385 0.6811 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8221(4) 0.5460(2) 0.6850(2) 0.0372(9) Uani 1 1 d . . . . .
C41 C 0.8208(4) 0.5313(3) 0.6109(2) 0.0463(11) Uani 1 1 d . . . . .
C42 C 0.7054(5) 0.5053(4) 0.6026(3) 0.0642(15) Uani 1 1 d . . . . .
H42A H 0.7033 0.5033 0.5532 0.096 Uiso 1 1 calc R U . . .
H42B H 0.6414 0.5474 0.6193 0.096 Uiso 1 1 calc R U . . .
H42C H 0.6968 0.4483 0.6298 0.096 Uiso 1 1 calc R U . . .
C43 C 0.9202(5) 0.4620(3) 0.5919(3) 0.0663(15) Uani 1 1 d . . . . .
H43A H 0.9213 0.4541 0.5434 0.099 Uiso 1 1 calc R U . . .
H43B H 0.9088 0.4077 0.6229 0.099 Uiso 1 1 calc R U . . .
H43C H 0.9946 0.4796 0.5972 0.099 Uiso 1 1 calc R U . . .
C44 C 0.8428(6) 0.6151(3) 0.5608(3) 0.0698(17) Uani 1 1 d . . . . .
H44A H 0.8442 0.6060 0.5125 0.105 Uiso 1 1 calc R U . . .
H44B H 0.9179 0.6313 0.5662 0.105 Uiso 1 1 calc R U . . .
H44C H 0.7801 0.6612 0.5718 0.105 Uiso 1 1 calc R U . . .
C45 C 0.8943(5) 0.6356(3) 0.8311(3) 0.0589(14) Uani 1 1 d . . . . .
H45A H 0.9536 0.6717 0.8069 0.088 Uiso 1 1 calc R U . . .
H45B H 0.9276 0.5930 0.8676 0.088 Uiso 1 1 calc R U . . .
H45C H 0.8273 0.6719 0.8525 0.088 Uiso 1 1 calc R U . . .
C46 C 0.4939(3) 0.5618(2) 0.9052(2) 0.0323(8) Uani 1 1 d . . . . .
C47 C 0.3897(3) 0.5491(2) 0.8879(2) 0.0353(9) Uani 1 1 d . . . . .
H47 H 0.3144 0.5763 0.9040 0.042 Uiso 1 1 calc R U . . .
C48 C 0.4152(3) 0.4887(3) 0.8423(2) 0.0343(9) Uani 1 1 d . . . . .
C49 C 0.3343(4) 0.4501(3) 0.8079(2) 0.0456(11) Uani 1 1 d . . . . .
C50 C 0.3659(5) 0.4681(3) 0.7281(3) 0.0603(14) Uani 1 1 d . . . . .
H50A H 0.3125 0.4431 0.7060 0.090 Uiso 1 1 calc R U . . .
H50B H 0.4463 0.4422 0.7149 0.090 Uiso 1 1 calc R U . . .
H50C H 0.3590 0.5304 0.7125 0.090 Uiso 1 1 calc R U . . .
C51 C 0.2087(4) 0.4895(5) 0.8274(4) 0.092(2) Uani 1 1 d . . . . .
H51A H 0.2028 0.5524 0.8157 0.138 Uiso 1 1 calc R U . . .
H51B H 0.1851 0.4735 0.8776 0.138 Uiso 1 1 calc R U . . .
H51C H 0.1574 0.4680 0.8014 0.138 Uiso 1 1 calc R U . . .
C52 C 0.3476(5) 0.3526(3) 0.8303(3) 0.0746(17) Uani 1 1 d . . . . .
H52A H 0.2917 0.3280 0.8099 0.112 Uiso 1 1 calc R U . . .
H52B H 0.3325 0.3396 0.8814 0.112 Uiso 1 1 calc R U . . .
H52C H 0.4273 0.3277 0.8141 0.112 Uiso 1 1 calc R U . . .
C53 C 0.5144(4) 0.6204(3) 0.9523(2) 0.0435(10) Uani 1 1 d . . . . .
H53A H 0.5617 0.6639 0.9255 0.065 Uiso 1 1 calc R U . . .
H53B H 0.5557 0.5869 0.9899 0.065 Uiso 1 1 calc R U . . .
H53C H 0.4392 0.6489 0.9723 0.065 Uiso 1 1 calc R U . . .
C54 C 0.6017(4) 0.2827(3) 0.6906(2) 0.0432(10) Uani 1 1 d . . . . .
H54A H 0.5547 0.3228 0.6587 0.065 Uiso 1 1 calc R U . . .
H54B H 0.5533 0.2411 0.7192 0.065 Uiso 1 1 calc R U . . .
H54C H 0.6678 0.2522 0.6634 0.065 Uiso 1 1 calc R U . . .
C55 C 0.9770(4) 0.3226(3) 0.7667(3) 0.0487(11) Uani 1 1 d . U . . .
H55A H 0.9576 0.3248 0.8174 0.058 Uiso 0.56(3) 1 calc R U P C 1
H55B H 0.9984 0.3793 0.7428 0.058 Uiso 0.56(3) 1 calc R U P C 1
H55C H 0.9741 0.3000 0.8172 0.058 Uiso 0.44(3) 1 calc R U P C 2
H55D H 0.9775 0.3857 0.7599 0.058 Uiso 0.44(3) 1 calc R U P C 2
C58 C 0.9188(4) 0.2323(3) 0.6989(2) 0.0460(11) Uani 1 1 d . U . . .
H58A H 0.8875 0.2454 0.6537 0.055 Uiso 0.56(3) 1 calc R U P C 1
H58B H 0.8929 0.1777 0.7247 0.055 Uiso 0.56(3) 1 calc R U P C 1
H58C H 0.9234 0.2544 0.6483 0.055 Uiso 0.44(3) 1 calc R U P C 2
H58D H 0.8647 0.1881 0.7108 0.055 Uiso 0.44(3) 1 calc R U P C 2
N1 N 0.2883(3) 1.05385(19) 0.62218(15) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.2949(3) 1.00692(19) 0.68794(15) 0.0259(6) Uani 1 1 d . . . . .
N3 N 0.2824(3) 0.9361(2) 0.54664(15) 0.0282(7) Uani 1 1 d . . . . .
N4 N 0.2496(3) 0.85894(19) 0.58361(16) 0.0292(7) Uani 1 1 d . . . . .
N5 N 0.0968(2) 1.02549(19) 0.59297(15) 0.0276(7) Uani 1 1 d . . . . .
N6 N 0.0556(3) 0.9813(2) 0.65688(15) 0.0291(7) Uani 1 1 d . . . . .
N7 N 0.7600(3) 0.41002(19) 0.90458(15) 0.0284(7) Uani 1 1 d . . . . .
N8 N 0.7241(3) 0.33755(19) 0.88875(16) 0.0299(7) Uani 1 1 d . . . . .
N9 N 0.7799(3) 0.5306(2) 0.79854(17) 0.0314(7) Uani 1 1 d . . . . .
N10 N 0.7599(3) 0.5025(2) 0.73946(16) 0.0320(7) Uani 1 1 d . . . . .
N11 N 0.5806(3) 0.51142(19) 0.87019(16) 0.0300(7) Uani 1 1 d . . . . .
N12 N 0.5320(3) 0.4655(2) 0.83134(16) 0.0312(7) Uani 1 1 d . . . . .
O1 O 0.4031(2) 0.79239(17) 0.70708(14) 0.0354(6) Uani 1 1 d . . . . .
O2 O 0.8787(2) 0.30187(18) 0.73952(15) 0.0382(7) Uani 1 1 d . . . . .
B1 B 0.2284(4) 1.0251(3) 0.5671(2) 0.0273(9) Uani 1 1 d . . . . .
B2 B 0.7128(4) 0.5031(3) 0.8725(2) 0.0305(9) Uani 1 1 d . . . . .
Yb1 Yb 0.20678(2) 0.87187(2) 0.70911(2) 0.02737(5) Uani 1 1 d . . . . .
Yb2 Yb 0.67642(2) 0.36510(2) 0.76809(2) 0.02794(5) Uani 1 1 d . . . . .
C56 C 1.0741(13) 0.2538(13) 0.7535(13) 0.071(5) Uani 0.56(3) 1 d . . P C 1
H56A H 1.0746 0.2058 0.7931 0.086 Uiso 0.56(3) 1 calc R U P C 1
H56B H 1.1505 0.2760 0.7448 0.086 Uiso 0.56(3) 1 calc R U P C 1
C28 C 0.6057(6) 0.7558(6) 0.6739(6) 0.054(2) Uani 0.83(2) 1 d . . P B 1
H28A H 0.6132 0.7088 0.6457 0.065 Uiso 0.83(2) 1 calc R U P B 1
H28B H 0.6788 0.7826 0.6639 0.065 Uiso 0.83(2) 1 calc R U P B 1
C27 C 0.5776(6) 0.7233(7) 0.7508(5) 0.059(2) Uani 0.83(2) 1 d . . P B 1
H27A H 0.5976 0.7627 0.7797 0.071 Uiso 0.83(2) 1 calc R U P B 1
H27B H 0.6193 0.6649 0.7635 0.071 Uiso 0.83(2) 1 calc R U P B 1
C57 C 1.0464(9) 0.2251(14) 0.6876(11) 0.063(4) Uani 0.56(3) 1 d . . P C 1
H57A H 1.0745 0.2635 0.6448 0.076 Uiso 0.56(3) 1 calc R U P C 1
H57B H 1.0820 0.1651 0.6839 0.076 Uiso 0.56(3) 1 calc R U P C 1
C56A C 1.0868(16) 0.2783(13) 0.7241(12) 0.054(4) Uani 0.44(3) 1 d . U P C 2
H56C H 1.1551 0.2657 0.7501 0.065 Uiso 0.44(3) 1 calc R U P C 2
H56D H 1.1078 0.3129 0.6780 0.065 Uiso 0.44(3) 1 calc R U P C 2
C28A C 0.602(3) 0.782(3) 0.696(2) 0.042(7) Uani 0.17(2) 1 d . U P B 2
H28C H 0.6159 0.8170 0.7302 0.050 Uiso 0.17(2) 1 calc R U P B 2
H28D H 0.6738 0.7712 0.6632 0.050 Uiso 0.17(2) 1 calc R U P B 2
C27A C 0.557(3) 0.694(3) 0.735(2) 0.047(7) Uani 0.17(2) 1 d . U P B 2
H27C H 0.5614 0.6526 0.7018 0.056 Uiso 0.17(2) 1 calc R U P B 2
H27D H 0.6020 0.6670 0.7734 0.056 Uiso 0.17(2) 1 calc R U P B 2
C57A C 1.0379(15) 0.1944(12) 0.7176(13) 0.055(4) Uani 0.44(3) 1 d . U P C 2
H57C H 1.0854 0.1646 0.6802 0.066 Uiso 0.44(3) 1 calc R U P C 2
H57D H 1.0330 0.1542 0.7622 0.066 Uiso 0.44(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_2 C1_2 1.476(15) . ?
O1_2 C4_2 1.492(15) . ?
C1_2 C2_2 1.504(14) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.429(14) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.440(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_1 C1_1 1.425(10) . ?
O1_1 C4_1 1.452(12) . ?
C1_1 C2_1 1.484(12) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.499(13) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.440(13) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C1 N1 1.352(5) . ?
C1 C2 1.373(5) . ?
C1 C8 1.495(5) . ?
C2 C3 1.396(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.340(5) . ?
C3 C4 1.517(5) . ?
C4 C5 1.521(6) . ?
C4 C7 1.529(6) . ?
C4 C6 1.530(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.358(5) . ?
C9 C10 1.371(5) . ?
C9 C16 1.496(5) . ?
C10 C11 1.413(5) . ?
C10 H10 0.9500 . ?
C11 N4 1.330(5) . ?
C11 C12 1.503(6) . ?
C12 C15 1.527(6) . ?
C12 C13 1.538(6) . ?
C12 C14 1.548(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N5 1.361(4) . ?
C17 C18 1.368(5) . ?
C17 C24 1.492(5) . ?
C18 C19 1.397(5) . ?
C18 H18 0.9500 . ?
C19 N6 1.342(4) . ?
C19 C20 1.507(6) . ?
C20 C21 1.521(6) . ?
C20 C23 1.534(6) . ?
C20 C22 1.539(6) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Yb1 2.521(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27A 1.36(4) . ?
C26 O1 1.453(4) . ?
C26 C27 1.543(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C29 O1 1.441(5) . ?
C29 C28A 1.48(4) . ?
C29 C28 1.511(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30 N7 1.355(5) . ?
C30 C31 1.376(6) . ?
C30 C37 1.492(6) . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 N8 1.335(4) . ?
C32 C33 1.512(5) . ?
C33 C34 1.520(6) . ?
C33 C36 1.524(6) . ?
C33 C35 1.526(6) . ?
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 N9 1.362(5) . ?
C38 C39 1.373(6) . ?
C38 C45 1.487(6) . ?
C39 C40 1.387(6) . ?
C39 H39 0.9500 . ?
C40 N10 1.341(5) . ?
C40 C41 1.515(6) . ?
C41 C42 1.512(7) . ?
C41 C43 1.520(6) . ?
C41 C44 1.542(6) . ?
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 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N11 1.362(5) . ?
C46 C47 1.367(5) . ?
C46 C53 1.491(5) . ?
C47 C48 1.393(6) . ?
C47 H47 0.9500 . ?
C48 N12 1.351(5) . ?
C48 C49 1.502(6) . ?
C49 C51 1.521(6) . ?
C49 C52 1.527(7) . ?
C49 C50 1.537(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 Yb2 2.503(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O2 1.445(5) . ?
C55 C56 1.475(14) . ?
C55 C56A 1.557(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C58 O2 1.451(5) . ?
C58 C57 1.462(12) . ?
C58 C57A 1.504(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
N1 N2 1.381(4) . ?
N1 B1 1.543(5) . ?
N2 Yb1 2.467(3) . ?
N3 N4 1.388(4) . ?
N3 B1 1.549(5) . ?
N4 Yb1 2.471(3) . ?
N5 N6 1.380(4) . ?
N5 B1 1.541(5) . ?
N6 Yb1 2.491(3) . ?
N7 N8 1.385(4) . ?
N7 B2 1.557(5) . ?
N8 Yb2 2.469(3) . ?
N9 N10 1.378(4) . ?
N9 B2 1.560(5) . ?
N10 Yb2 2.469(3) . ?
N11 N12 1.377(4) . ?
N11 B2 1.539(5) . ?
N12 Yb2 2.474(3) . ?
O1 Yb1 2.441(2) . ?
O2 Yb2 2.440(3) . ?
B1 H01 1.12(3) . ?
B2 H02 1.07(4) . ?
C56 C57 1.54(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C28 C27 1.509(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56A C57A 1.56(3) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C28A C27A 1.58(6) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?

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
C1_2 O1_2 C4_2 101.9(12) . . ?
O1_2 C1_2 C2_2 109.4(11) . . ?
O1_2 C1_2 H1A_2 109.8 . . ?
C2_2 C1_2 H1A_2 109.8 . . ?
O1_2 C1_2 H1B_2 109.8 . . ?
C2_2 C1_2 H1B_2 109.8 . . ?
H1A_2 C1_2 H1B_2 108.2 . . ?
C3_2 C2_2 C1_2 105.9(11) . . ?
C3_2 C2_2 H2A_2 110.6 . . ?
C1_2 C2_2 H2A_2 110.6 . . ?
C3_2 C2_2 H2B_2 110.6 . . ?
C1_2 C2_2 H2B_2 110.6 . . ?
H2A_2 C2_2 H2B_2 108.7 . . ?
C2_2 C3_2 C4_2 107.1(13) . . ?
C2_2 C3_2 H3A_2 110.3 . . ?
C4_2 C3_2 H3A_2 110.3 . . ?
C2_2 C3_2 H3B_2 110.3 . . ?
C4_2 C3_2 H3B_2 110.3 . . ?
H3A_2 C3_2 H3B_2 108.5 . . ?
C3_2 C4_2 O1_2 109.0(13) . . ?
C3_2 C4_2 H4A_2 109.9 . . ?
O1_2 C4_2 H4A_2 109.9 . . ?
C3_2 C4_2 H4B_2 109.9 . . ?
O1_2 C4_2 H4B_2 109.9 . . ?
H4A_2 C4_2 H4B_2 108.3 . . ?
C1_1 O1_1 C4_1 104.1(9) . . ?
O1_1 C1_1 C2_1 110.4(8) . . ?
O1_1 C1_1 H1A_1 109.6 . . ?
C2_1 C1_1 H1A_1 109.6 . . ?
O1_1 C1_1 H1B_1 109.6 . . ?
C2_1 C1_1 H1B_1 109.6 . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
C1_1 C2_1 C3_1 105.0(9) . . ?
C1_1 C2_1 H2A_1 110.8 . . ?
C3_1 C2_1 H2A_1 110.8 . . ?
C1_1 C2_1 H2B_1 110.8 . . ?
C3_1 C2_1 H2B_1 110.8 . . ?
H2A_1 C2_1 H2B_1 108.8 . . ?
C4_1 C3_1 C2_1 105.5(9) . . ?
C4_1 C3_1 H3A_1 110.6 . . ?
C2_1 C3_1 H3A_1 110.6 . . ?
C4_1 C3_1 H3B_1 110.6 . . ?
C2_1 C3_1 H3B_1 110.6 . . ?
H3A_1 C3_1 H3B_1 108.8 . . ?
C3_1 C4_1 O1_1 110.9(10) . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
O1_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
O1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 C8 123.7(3) . . ?
C2 C1 C8 128.1(4) . . ?
C1 C2 C3 105.9(3) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
N2 C3 C2 110.2(3) . . ?
N2 C3 C4 121.2(3) . . ?
C2 C3 C4 128.5(4) . . ?
C3 C4 C5 109.7(3) . . ?
C3 C4 C7 109.4(3) . . ?
C5 C4 C7 109.8(4) . . ?
C3 C4 C6 110.8(3) . . ?
C5 C4 C6 108.8(4) . . ?
C7 C4 C6 108.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 108.3(3) . . ?
N3 C9 C16 122.6(4) . . ?
C10 C9 C16 129.0(4) . . ?
C9 C10 C11 105.6(3) . . ?
C9 C10 H10 127.2 . . ?
C11 C10 H10 127.2 . . ?
N4 C11 C10 110.1(3) . . ?
N4 C11 C12 122.4(3) . . ?
C10 C11 C12 127.5(4) . . ?
C11 C12 C15 109.9(3) . . ?
C11 C12 C13 111.0(3) . . ?
C15 C12 C13 109.1(4) . . ?
C11 C12 C14 109.0(3) . . ?
C15 C12 C14 108.9(4) . . ?
C13 C12 C14 108.9(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 107.5(3) . . ?
N5 C17 C24 122.8(3) . . ?
C18 C17 C24 129.6(3) . . ?
C17 C18 C19 106.6(3) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N6 C19 C18 109.8(3) . . ?
N6 C19 C20 120.3(3) . . ?
C18 C19 C20 130.0(3) . . ?
C19 C20 C21 110.5(3) . . ?
C19 C20 C23 109.9(4) . . ?
C21 C20 C23 108.1(4) . . ?
C19 C20 C22 109.0(4) . . ?
C21 C20 C22 109.2(4) . . ?
C23 C20 C22 110.1(4) . . ?
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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Yb1 C25 H25A 109.5 . . ?
Yb1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Yb1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27A C26 O1 107.1(16) . . ?
O1 C26 C27 104.9(4) . . ?
O1 C26 H26A 110.8 . . ?
C27 C26 H26A 110.8 . . ?
O1 C26 H26B 110.8 . . ?
C27 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
C27A C26 H26C 110.3 . . ?
O1 C26 H26C 110.3 . . ?
C27A C26 H26D 110.3 . . ?
O1 C26 H26D 110.3 . . ?
H26C C26 H26D 108.6 . . ?
O1 C29 C28A 102.6(16) . . ?
O1 C29 C28 106.3(4) . . ?
O1 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O1 C29 H29C 111.3 . . ?
C28A C29 H29C 111.3 . . ?
O1 C29 H29D 111.3 . . ?
C28A C29 H29D 111.3 . . ?
H29C C29 H29D 109.2 . . ?
N7 C30 C31 107.9(3) . . ?
N7 C30 C37 124.0(4) . . ?
C31 C30 C37 128.1(4) . . ?
C30 C31 C32 106.0(3) . . ?
C30 C31 H31 127.0 . . ?
C32 C31 H31 127.0 . . ?
N8 C32 C31 110.7(3) . . ?
N8 C32 C33 121.7(3) . . ?
C31 C32 C33 127.5(3) . . ?
C32 C33 C34 111.8(3) . . ?
C32 C33 C36 109.3(4) . . ?
C34 C33 C36 109.9(4) . . ?
C32 C33 C35 108.3(3) . . ?
C34 C33 C35 108.8(4) . . ?
C36 C33 C35 108.6(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C38 C39 107.1(4) . . ?
N9 C38 C45 123.9(4) . . ?
C39 C38 C45 129.0(4) . . ?
C38 C39 C40 107.1(4) . . ?
C38 C39 H39 126.4 . . ?
C40 C39 H39 126.4 . . ?
N10 C40 C39 109.5(4) . . ?
N10 C40 C41 121.3(4) . . ?
C39 C40 C41 129.3(4) . . ?
C42 C41 C40 111.2(4) . . ?
C42 C41 C43 110.0(4) . . ?
C40 C41 C43 109.5(4) . . ?
C42 C41 C44 109.9(4) . . ?
C40 C41 C44 108.7(4) . . ?
C43 C41 C44 107.4(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N11 C46 C47 107.9(3) . . ?
N11 C46 C53 124.0(3) . . ?
C47 C46 C53 128.0(4) . . ?
C46 C47 C48 106.8(3) . . ?
C46 C47 H47 126.6 . . ?
C48 C47 H47 126.6 . . ?
N12 C48 C47 109.3(3) . . ?
N12 C48 C49 121.0(4) . . ?
C47 C48 C49 129.7(4) . . ?
C48 C49 C51 110.0(4) . . ?
C48 C49 C52 109.7(4) . . ?
C51 C49 C52 110.5(5) . . ?
C48 C49 C50 109.9(4) . . ?
C51 C49 C50 108.8(4) . . ?
C52 C49 C50 108.0(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Yb2 C54 H54A 109.5 . . ?
Yb2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Yb2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C55 C56 106.4(7) . . ?
O2 C55 C56A 105.0(9) . . ?
O2 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O2 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.6 . . ?
O2 C55 H55C 110.8 . . ?
C56A C55 H55C 110.8 . . ?
O2 C55 H55D 110.8 . . ?
C56A C55 H55D 110.8 . . ?
H55C C55 H55D 108.8 . . ?
O2 C58 C57 106.1(6) . . ?
O2 C58 C57A 106.2(8) . . ?
O2 C58 H58A 110.5 . . ?
C57 C58 H58A 110.5 . . ?
O2 C58 H58B 110.5 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
O2 C58 H58C 110.5 . . ?
C57A C58 H58C 110.5 . . ?
O2 C58 H58D 110.5 . . ?
C57A C58 H58D 110.5 . . ?
H58C C58 H58D 108.7 . . ?
C1 N1 N2 109.6(3) . . ?
C1 N1 B1 127.1(3) . . ?
N2 N1 B1 122.7(3) . . ?
C3 N2 N1 106.2(3) . . ?
C3 N2 Yb1 138.8(2) . . ?
N1 N2 Yb1 114.4(2) . . ?
C9 N3 N4 109.3(3) . . ?
C9 N3 B1 126.5(3) . . ?
N4 N3 B1 123.0(3) . . ?
C11 N4 N3 106.6(3) . . ?
C11 N4 Yb1 137.6(2) . . ?
N3 N4 Yb1 108.7(2) . . ?
C17 N5 N6 109.8(3) . . ?
C17 N5 B1 127.7(3) . . ?
N6 N5 B1 122.2(3) . . ?
C19 N6 N5 106.3(3) . . ?
C19 N6 Yb1 139.1(3) . . ?
N5 N6 Yb1 113.4(2) . . ?
C30 N7 N8 109.3(3) . . ?
C30 N7 B2 127.6(3) . . ?
N8 N7 B2 122.5(3) . . ?
C32 N8 N7 106.1(3) . . ?
C32 N8 Yb2 137.4(2) . . ?
N7 N8 Yb2 110.1(2) . . ?
C38 N9 N10 109.6(3) . . ?
C38 N9 B2 127.2(3) . . ?
N10 N9 B2 122.8(3) . . ?
C40 N10 N9 106.7(3) . . ?
C40 N10 Yb2 138.1(3) . . ?
N9 N10 Yb2 111.7(2) . . ?
C46 N11 N12 109.3(3) . . ?
C46 N11 B2 127.5(3) . . ?
N12 N11 B2 123.2(3) . . ?
C48 N12 N11 106.7(3) . . ?
C48 N12 Yb2 139.4(3) . . ?
N11 N12 Yb2 113.9(2) . . ?
C29 O1 C26 109.7(3) . . ?
C29 O1 Yb1 122.1(2) . . ?
C26 O1 Yb1 127.1(2) . . ?
C55 O2 C58 108.9(3) . . ?
C55 O2 Yb2 124.6(2) . . ?
C58 O2 Yb2 126.2(2) . . ?
N5 B1 N1 109.7(3) . . ?
N5 B1 N3 110.2(3) . . ?
N1 B1 N3 114.2(3) . . ?
N5 B1 H01 110.5(16) . . ?
N1 B1 H01 104.9(16) . . ?
N3 B1 H01 107.1(16) . . ?
N11 B2 N7 110.7(3) . . ?
N11 B2 N9 111.1(3) . . ?
N7 B2 N9 111.7(3) . . ?
N11 B2 H02 109.3(18) . . ?
N7 B2 H02 110.2(19) . . ?
N9 B2 H02 103.6(19) . . ?
O1 Yb1 N2 88.56(9) . . ?
O1 Yb1 N4 80.74(9) . . ?
N2 Yb1 N4 91.08(10) . . ?
O1 Yb1 N6 152.66(9) . . ?
N2 Yb1 N6 76.20(10) . . ?
N4 Yb1 N6 77.06(10) . . ?
O1 Yb1 C25 89.79(12) . . ?
N2 Yb1 C25 128.32(12) . . ?
N4 Yb1 C25 139.39(12) . . ?
N6 Yb1 C25 117.48(12) . . ?
O2 Yb2 N8 83.71(10) . . ?
O2 Yb2 N10 83.67(10) . . ?
N8 Yb2 N10 93.34(10) . . ?
O2 Yb2 N12 149.39(10) . . ?
N8 Yb2 N12 74.96(10) . . ?
N10 Yb2 N12 76.06(10) . . ?
O2 Yb2 C54 93.25(12) . . ?
N8 Yb2 C54 136.20(12) . . ?
N10 Yb2 C54 129.87(13) . . ?
N12 Yb2 C54 117.34(13) . . ?
C55 C56 C57 102.4(14) . . ?
C55 C56 H56A 111.3 . . ?
C57 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C57 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
C27 C28 C29 102.7(7) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C28 C27 C26 102.0(6) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.2 . . ?
C58 C57 C56 102.8(12) . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C55 C56A C57A 98.7(14) . . ?
C55 C56A H56C 112.0 . . ?
C57A C56A H56C 112.0 . . ?
C55 C56A H56D 112.0 . . ?
C57A C56A H56D 112.0 . . ?
H56C C56A H56D 109.7 . . ?
C29 C28A C27A 101(3) . . ?
C29 C28A H28C 111.6 . . ?
C27A C28A H28C 111.6 . . ?
C29 C28A H28D 111.6 . . ?
C27A C28A H28D 111.6 . . ?
H28C C28A H28D 109.4 . . ?
C26 C27A C28A 101(3) . . ?
C26 C27A H27C 111.6 . . ?
C28A C27A H27C 111.6 . . ?
C26 C27A H27D 111.6 . . ?
C28A C27A H27D 111.6 . . ?
H27C C27A H27D 109.4 . . ?
C58 C57A C56A 100.1(13) . . ?
C58 C57A H57C 111.8 . . ?
C56A C57A H57C 111.8 . . ?
C58 C57A H57D 111.8 . . ?
C56A C57A H57D 111.8 . . ?
H57C C57A H57D 109.5 . . ?

_refine_diff_density_max         2.345
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.114



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
