#------------------------------------------------------------------------------
#$Date: 2015-10-09 16:20:03 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162123 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054948.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7054948
loop_
_publ_author_name
'Cheng, Hao'
'Xiao, Yang'
'Lu, Chengrong'
'Zhao, Bei'
'Wang, Yaorong'
'Yao, Yingming'
_publ_section_title
;
 Synthesis and characterization of bis(amidate) rare-earth metal amides
 and their application in catalytic addition of amines to carbodiimides
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7667
_journal_paper_doi               10.1039/C5NJ00506J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C76 H124 N6 O6 Si4 Yb2, 3(C4 H8 O)'
_chemical_formula_sum            'C88 H148 N6 O9 Si4 Yb2'
_chemical_formula_weight         1892.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.37(4)
_cell_angle_beta                 105.895(8)
_cell_angle_gamma                98.64(2)
_cell_formula_units_Z            1
_cell_length_a                   13.700(16)
_cell_length_b                   14.00(3)
_cell_length_c                   15.31(2)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2569(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23938
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11585
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0532P)²+1.9688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9976
_reflns_number_total             11585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00506j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7054947--7054948.cif.'
_cod_database_code               7054948
_shelx_shelxl_version_number     2014/7
_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'
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
Yb Yb 0.97614(2) 0.61895(2) 0.59950(2) 0.03633(8) Uani 1 1 d . . . . .
Si1 Si 1.06805(15) 0.60483(16) 0.81396(13) 0.0583(4) Uani 1 1 d . . . . .
Si2 Si 0.99456(16) 0.79931(15) 0.83321(13) 0.0638(5) Uani 1 1 d . . . . .
O1 O 0.8667(3) 0.6808(3) 0.5233(3) 0.0453(8) Uani 1 1 d . . . . .
O2 O 0.9050(3) 0.4421(3) 0.4660(3) 0.0425(8) Uani 1 1 d . . . . .
O3 O 1.0886(3) 0.7752(3) 0.6126(3) 0.0566(10) Uani 1 1 d . . . . .
N1 N 0.6856(3) 0.6175(4) 0.4874(4) 0.0494(11) Uani 1 1 d . . . . .
N2 N 0.8133(3) 0.4955(3) 0.5624(3) 0.0375(9) Uani 1 1 d . . . . .
N3 N 1.0151(4) 0.6854(3) 0.7619(3) 0.0455(11) Uani 1 1 d . . . . .
C1 C 0.7663(4) 0.6499(4) 0.4674(4) 0.0493(13) Uani 1 1 d . . . . .
C2 C 0.7452(4) 0.6563(5) 0.3674(4) 0.0486(13) Uani 1 1 d . . . . .
C3 C 0.8082(5) 0.7352(5) 0.3560(5) 0.0629(17) Uani 1 1 d . . . . .
H3 H 0.8642 0.7843 0.4102 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7889(6) 0.7417(6) 0.2651(5) 0.0698(19) Uani 1 1 d . . . . .
H4 H 0.8323 0.7958 0.2598 0.084 Uiso 1 1 calc R U . . .
C5 C 0.7076(6) 0.6709(6) 0.1818(5) 0.0666(18) Uani 1 1 d . . . . .
C6 C 0.6467(6) 0.5916(6) 0.1940(5) 0.0701(19) Uani 1 1 d . . . . .
H6 H 0.5923 0.5409 0.1394 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6642(5) 0.5853(5) 0.2846(5) 0.0623(17) Uani 1 1 d . . . . .
H7 H 0.6201 0.5317 0.2899 0.075 Uiso 1 1 calc R U . . .
C8 C 0.6867(8) 0.6770(7) 0.0818(6) 0.100(3) Uani 1 1 d D . . . .
C9 C 0.662(2) 0.5685(17) 0.0015(14) 0.146(6) Uani 0.5 1 d D U P A 1
H9A H 0.7210 0.5618 -0.0197 0.218 Uiso 0.5 1 calc R U P A 1
H9B H 0.6015 0.5592 -0.0535 0.218 Uiso 0.5 1 calc R U P A 1
H9C H 0.6469 0.5161 0.0270 0.218 Uiso 0.5 1 calc R U P A 1
C10 C 0.766(3) 0.767(2) 0.082(4) 0.102(10) Uani 0.5 1 d D U P A 1
H10A H 0.7685 0.8323 0.1317 0.154 Uiso 0.5 1 calc R U P A 1
H10B H 0.7434 0.7718 0.0184 0.154 Uiso 0.5 1 calc R U P A 1
H10C H 0.8340 0.7548 0.0953 0.154 Uiso 0.5 1 calc R U P A 1
C11 C 0.5716(16) 0.692(3) 0.0531(12) 0.123(6) Uani 0.5 1 d D U P A 1
H11A H 0.5231 0.6336 0.0513 0.185 Uiso 0.5 1 calc R U P A 1
H11B H 0.5519 0.6957 -0.0106 0.185 Uiso 0.5 1 calc R U P A 1
H11C H 0.5699 0.7558 0.1014 0.185 Uiso 0.5 1 calc R U P A 1
C9A C 0.7412(19) 0.6002(19) 0.0272(14) 0.138(7) Uani 0.5 1 d D U P A 2
H9AA H 0.8161 0.6254 0.0606 0.207 Uiso 0.5 1 calc R U P A 2
H9AB H 0.7246 0.5958 -0.0394 0.207 Uiso 0.5 1 calc R U P A 2
H9AC H 0.7168 0.5320 0.0265 0.207 Uiso 0.5 1 calc R U P A 2
C10A C 0.733(3) 0.788(2) 0.091(5) 0.113(11) Uani 0.5 1 d D U P A 2
H10D H 0.6982 0.8357 0.1236 0.170 Uiso 0.5 1 calc R U P A 2
H10E H 0.7227 0.7883 0.0263 0.170 Uiso 0.5 1 calc R U P A 2
H10F H 0.8069 0.8108 0.1286 0.170 Uiso 0.5 1 calc R U P A 2
C11A C 0.5732(17) 0.658(3) 0.0149(14) 0.139(6) Uani 0.5 1 d D U P A 2
H11D H 0.5380 0.5845 -0.0125 0.209 Uiso 0.5 1 calc R U P A 2
H11E H 0.5742 0.6808 -0.0376 0.209 Uiso 0.5 1 calc R U P A 2
H11F H 0.5365 0.6970 0.0530 0.209 Uiso 0.5 1 calc R U P A 2
C12 C 0.7013(4) 0.6143(4) 0.5838(4) 0.0449(12) Uani 1 1 d . . . . .
H12 H 0.7645 0.6690 0.6325 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6061(5) 0.6334(6) 0.6124(5) 0.0615(17) Uani 1 1 d . . . . .
H13A H 0.6027 0.7044 0.6207 0.074 Uiso 1 1 calc R U . . .
H13B H 0.5430 0.5857 0.5588 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6067(6) 0.6189(6) 0.7063(5) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.5416 0.6273 0.7174 0.089 Uiso 1 1 calc R U . . .
H14B H 0.6646 0.6720 0.7620 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6184(5) 0.5100(6) 0.6981(5) 0.0705(19) Uani 1 1 d . . . . .
H15A H 0.5573 0.4571 0.6460 0.085 Uiso 1 1 calc R U . . .
H15B H 0.6220 0.5026 0.7596 0.085 Uiso 1 1 calc R U . . .
C16 C 0.7181(5) 0.4927(5) 0.6754(5) 0.0576(15) Uani 1 1 d . . . . .
H16A H 0.7796 0.5428 0.7293 0.069 Uiso 1 1 calc R U . . .
H16B H 0.7235 0.4226 0.6690 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7146(4) 0.5063(4) 0.5800(4) 0.0426(12) Uani 1 1 d . . . . .
H17 H 0.6557 0.4516 0.5251 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8140(4) 0.4276(4) 0.4805(4) 0.0403(11) Uani 1 1 d . . . . .
C19 C 0.7236(4) 0.3407(4) 0.4052(4) 0.0403(11) Uani 1 1 d . . . . .
C20 C 0.6927(4) 0.3293(4) 0.3067(4) 0.0495(13) Uani 1 1 d . . . . .
H20 H 0.7298 0.3761 0.2885 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6074(5) 0.2492(5) 0.2363(4) 0.0536(14) Uani 1 1 d . . . . .
H21 H 0.5869 0.2450 0.1717 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5511(4) 0.1747(4) 0.2576(4) 0.0478(13) Uani 1 1 d . . . . .
C23 C 0.5830(4) 0.1859(4) 0.3550(4) 0.0510(14) Uani 1 1 d . . . . .
H23 H 0.5470 0.1378 0.3727 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6676(4) 0.2673(4) 0.4272(4) 0.0473(13) Uani 1 1 d . . . . .
H24 H 0.6868 0.2724 0.4921 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4600(6) 0.0830(5) 0.1784(5) 0.0699(16) Uani 1 1 d . U . . .
C26 C 0.5040(7) -0.0097(6) 0.1465(7) 0.115(3) Uani 1 1 d . U . . .
H26A H 0.5283 -0.0304 0.2007 0.172 Uiso 1 1 calc R U . . .
H26B H 0.5617 0.0093 0.1260 0.172 Uiso 1 1 calc R U . . .
H26C H 0.4501 -0.0671 0.0924 0.172 Uiso 1 1 calc R U . . .
C27 C 0.3750(6) 0.0558(7) 0.2167(6) 0.114(3) Uani 1 1 d . U . . .
H27A H 0.3147 0.0059 0.1629 0.171 Uiso 1 1 calc R U . . .
H27B H 0.3558 0.1182 0.2479 0.171 Uiso 1 1 calc R U . . .
H27C H 0.4000 0.0259 0.2638 0.171 Uiso 1 1 calc R U . . .
C28 C 0.4118(7) 0.1065(7) 0.0890(6) 0.103(3) Uani 1 1 d . U . . .
H28A H 0.3475 0.0534 0.0464 0.155 Uiso 1 1 calc R U . . .
H28B H 0.4601 0.1072 0.0539 0.155 Uiso 1 1 calc R U . . .
H28C H 0.3973 0.1738 0.1098 0.155 Uiso 1 1 calc R U . . .
C29 C 1.0598(6) 0.4805(5) 0.7112(5) 0.0699(19) Uani 1 1 d . . . . .
H29A H 0.9874 0.4460 0.6708 0.105 Uiso 1 1 calc R U . . .
H29B H 1.0900 0.4347 0.7387 0.105 Uiso 1 1 calc R U . . .
H29C H 1.0978 0.4972 0.6717 0.105 Uiso 1 1 calc R U . . .
C30 C 0.9966(7) 0.5607(7) 0.8901(6) 0.095(3) Uani 1 1 d . . . . .
H30A H 1.0050 0.6201 0.9484 0.143 Uiso 1 1 calc R U . . .
H30B H 1.0256 0.5092 0.9089 0.143 Uiso 1 1 calc R U . . .
H30C H 0.9231 0.5307 0.8517 0.143 Uiso 1 1 calc R U . . .
C31 C 1.2119(6) 0.6631(7) 0.8959(5) 0.091(3) Uani 1 1 d . . . . .
H31A H 1.2456 0.7104 0.8732 0.137 Uiso 1 1 calc R U . . .
H31B H 1.2462 0.6077 0.8933 0.137 Uiso 1 1 calc R U . . .
H31C H 1.2167 0.7007 0.9627 0.137 Uiso 1 1 calc R U . . .
C32 C 0.9034(7) 0.7769(7) 0.9003(6) 0.096(3) Uani 1 1 d . . . . .
H32A H 0.8422 0.7208 0.8555 0.145 Uiso 1 1 calc R U . . .
H32B H 0.8826 0.8399 0.9263 0.145 Uiso 1 1 calc R U . . .
H32C H 0.9388 0.7587 0.9535 0.145 Uiso 1 1 calc R U . . .
C33 C 1.1179(7) 0.8941(7) 0.9351(6) 0.106(3) Uani 1 1 d . . . . .
H33A H 1.1434 0.8637 0.9817 0.159 Uiso 1 1 calc R U . . .
H33B H 1.1024 0.9583 0.9679 0.159 Uiso 1 1 calc R U . . .
H33C H 1.1707 0.9086 0.9075 0.159 Uiso 1 1 calc R U . . .
C34 C 0.9342(6) 0.8686(5) 0.7609(6) 0.092(3) Uani 1 1 d . . . . .
H34A H 0.9881 0.9139 0.7529 0.138 Uiso 1 1 calc R U . . .
H34B H 0.8954 0.9097 0.7943 0.138 Uiso 1 1 calc R U . . .
H34C H 0.8874 0.8187 0.6972 0.138 Uiso 1 1 calc R U . . .
C35 C 1.1674(6) 0.8632(5) 0.6956(5) 0.0697(19) Uani 1 1 d D . . . .
H35A H 1.2381 0.8567 0.7010 0.084 Uiso 1 1 calc R U . B 1
H35B H 1.1566 0.8703 0.7572 0.084 Uiso 1 1 calc R U . B 1
C36 C 1.146(3) 0.957(2) 0.666(3) 0.117(6) Uani 0.5 1 d D U P C 1
H36A H 1.1143 0.9990 0.7085 0.140 Uiso 0.5 1 calc R U P C 1
H36B H 1.2116 1.0009 0.6723 0.140 Uiso 0.5 1 calc R U P C 1
C37 C 1.072(2) 0.9078(13) 0.560(3) 0.114(6) Uani 0.5 1 d D U P C 1
H37A H 1.0005 0.9100 0.5557 0.137 Uiso 0.5 1 calc R U P C 1
H37B H 1.0940 0.9436 0.5212 0.137 Uiso 0.5 1 calc R U P C 1
C36A C 1.180(3) 0.956(2) 0.667(3) 0.118(6) Uani 0.5 1 d D U P C 2
H36C H 1.1567 1.0116 0.7063 0.142 Uiso 0.5 1 calc R U P C 2
H36D H 1.2534 0.9838 0.6765 0.142 Uiso 0.5 1 calc R U P C 2
C37A C 1.114(2) 0.9175(13) 0.560(3) 0.116(6) Uani 0.5 1 d D U P C 2
H37C H 1.1546 0.9375 0.5226 0.140 Uiso 0.5 1 calc R U P C 2
H37D H 1.0533 0.9458 0.5516 0.140 Uiso 0.5 1 calc R U P C 2
C38 C 1.0804(6) 0.7982(6) 0.5257(6) 0.081(2) Uani 1 1 d D . . . .
H38A H 1.0184 0.7516 0.4701 0.097 Uiso 1 1 calc R U . C 1
H38B H 1.1424 0.7932 0.5073 0.097 Uiso 1 1 calc R U . C 1
O4 O 0.580(3) 0.928(2) 0.363(2) 0.237(5) Uani 0.5 1 d D U P D 1
C39 C 0.659(3) 0.935(3) 0.451(3) 0.237(5) Uani 0.5 1 d D U P D 1
H39C H 0.6920 1.0078 0.4963 0.285 Uiso 0.5 1 calc R U P D 1
H39D H 0.7134 0.9030 0.4349 0.285 Uiso 0.5 1 calc R U P D 1
C40 C 0.600(4) 0.876(4) 0.497(3) 0.237(5) Uani 0.5 1 d D U P D 1
H40C H 0.6468 0.8463 0.5347 0.284 Uiso 0.5 1 calc R U P D 1
H40D H 0.5721 0.9219 0.5404 0.284 Uiso 0.5 1 calc R U P D 1
C41 C 0.513(5) 0.790(4) 0.411(3) 0.237(5) Uani 0.5 1 d D U P D 1
H41C H 0.4459 0.7874 0.4210 0.285 Uiso 0.5 1 calc R U P D 1
H41D H 0.5271 0.7216 0.3999 0.285 Uiso 0.5 1 calc R U P D 1
C42 C 0.514(5) 0.822(3) 0.324(3) 0.238(5) Uani 0.5 1 d D U P D 1
H42C H 0.5404 0.7744 0.2799 0.286 Uiso 0.5 1 calc R U P D 1
H42D H 0.4426 0.8189 0.2863 0.286 Uiso 0.5 1 calc R U P D 1
O4A O 0.569(3) 0.854(3) 0.351(2) 0.239(5) Uani 0.5 1 d D U P E 2
C39A C 0.610(4) 0.949(3) 0.438(3) 0.238(5) Uani 0.5 1 d D U P E 2
H39A H 0.5553 0.9809 0.4529 0.286 Uiso 0.5 1 calc R U P E 2
H39B H 0.6646 0.9990 0.4351 0.286 Uiso 0.5 1 calc R U P E 2
C40A C 0.653(3) 0.895(3) 0.507(3) 0.237(5) Uani 0.5 1 d D U P E 2
H40A H 0.6607 0.9318 0.5755 0.285 Uiso 0.5 1 calc R U P E 2
H40B H 0.7133 0.8696 0.4998 0.285 Uiso 0.5 1 calc R U P E 2
C41A C 0.545(4) 0.816(4) 0.442(3) 0.237(5) Uani 0.5 1 d D U P E 2
H41A H 0.5485 0.7556 0.4587 0.285 Uiso 0.5 1 calc R U P E 2
H41B H 0.4961 0.8471 0.4694 0.285 Uiso 0.5 1 calc R U P E 2
C42A C 0.486(3) 0.769(3) 0.331(3) 0.239(5) Uani 0.5 1 d D U P E 2
H42A H 0.4915 0.6997 0.2953 0.287 Uiso 0.5 1 calc R U P E 2
H42B H 0.4156 0.7776 0.3099 0.287 Uiso 0.5 1 calc R U P E 2
O5 O 0.124(2) 0.8145(19) 0.3187(17) 0.219(6) Uani 0.5 1 d D U P . .
C43 C 0.099(3) 0.890(2) 0.291(2) 0.219(6) Uani 0.5 1 d D U P . .
H43A H 0.1497 0.9581 0.3287 0.263 Uiso 0.5 1 calc R U P . .
H43B H 0.0278 0.8959 0.2859 0.263 Uiso 0.5 1 calc R U P . .
C44 C 0.109(3) 0.832(2) 0.196(2) 0.218(6) Uani 0.5 1 d D U P . .
H44A H 0.1375 0.8841 0.1742 0.262 Uiso 0.5 1 calc R U P . .
H44B H 0.0384 0.7958 0.1494 0.262 Uiso 0.5 1 calc R U P . .
C45 C 0.172(3) 0.754(3) 0.184(2) 0.220(6) Uani 0.5 1 d D U P . .
H45A H 0.1323 0.6863 0.1323 0.264 Uiso 0.5 1 calc R U P . .
H45B H 0.2375 0.7792 0.1766 0.264 Uiso 0.5 1 calc R U P . .
C46 C 0.185(3) 0.757(3) 0.284(2) 0.219(6) Uani 0.5 1 d D U P . .
H46A H 0.1640 0.6866 0.2813 0.263 Uiso 0.5 1 calc R U P . .
H46B H 0.2578 0.7888 0.3268 0.263 Uiso 0.5 1 calc R U P . .
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'
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'
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
O1 Yb N3 114.15(17) . .
O1 Yb O2 119.41(16) . 2_766
N3 Yb O2 120.20(16) . 2_766
O1 Yb O3 78.52(18) . .
N3 Yb O3 89.78(17) . .
O2 Yb O3 77.00(18) 2_766 .
O1 Yb N2 79.13(19) . .
N3 Yb N2 95.98(15) . .
O2 Yb N2 117.85(17) 2_766 .
O3 Yb N2 157.34(15) . .
O1 Yb O2 92.77(18) . .
N3 Yb O2 135.98(16) . .
O2 Yb O2 65.68(15) 2_766 .
O3 Yb O2 130.97(16) . .
N2 Yb O2 53.93(14) . .
O1 Yb C18 81.9(2) . .
N3 Yb C18 119.56(16) . .
O2 Yb C18 92.96(17) 2_766 .
O3 Yb C18 149.62(16) . .
N2 Yb C18 26.88(13) . .
O2 Yb C18 27.50(13) . .
O1 Yb Yb 108.03(15) . 2_766
N3 Yb Yb 137.10(13) . 2_766
O2 Yb Yb 34.42(9) 2_766 2_766
O3 Yb Yb 106.17(16) . 2_766
N2 Yb Yb 84.31(14) . 2_766
O2 Yb Yb 31.26(9) . 2_766
C18 Yb Yb 58.61(14) . 2_766
N3 Si1 C29 108.1(3) . .
N3 Si1 C31 114.0(3) . .
C29 Si1 C31 107.1(4) . .
N3 Si1 C30 115.3(3) . .
C29 Si1 C30 105.4(4) . .
C31 Si1 C30 106.4(4) . .
N3 Si2 C34 112.7(3) . .
N3 Si2 C32 113.4(3) . .
C34 Si2 C32 104.6(4) . .
N3 Si2 C33 113.7(4) . .
C34 Si2 C33 108.1(4) . .
C32 Si2 C33 103.5(4) . .
C1 O1 Yb 137.4(4) . .
C18 O2 Yb 151.6(3) . 2_766
C18 O2 Yb 93.1(3) . .
Yb O2 Yb 114.32(15) 2_766 .
C38 O3 C35 106.7(5) . .
C38 O3 Yb 120.1(4) . .
C35 O3 Yb 133.1(4) . .
C1 N1 C12 118.9(5) . .
C18 N2 C17 121.7(4) . .
C18 N2 Yb 96.5(3) . .
C17 N2 Yb 133.7(3) . .
Si1 N3 Si2 121.0(3) . .
Si1 N3 Yb 111.2(2) . .
Si2 N3 Yb 127.8(3) . .
N1 C1 O1 128.8(6) . .
N1 C1 C2 116.7(5) . .
O1 C1 C2 114.5(5) . .
C7 C2 C3 117.1(6) . .
C7 C2 C1 122.3(6) . .
C3 C2 C1 120.6(5) . .
C4 C3 C2 120.8(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 122.4(7) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 116.1(6) . .
C4 C5 C8 122.7(7) . .
C6 C5 C8 121.2(7) . .
C7 C6 C5 122.0(7) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C2 C7 C6 121.6(6) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C5 C8 C9 110.7(11) . .
C5 C8 C11A 120.0(12) . .
C5 C8 C10 114(2) . .
C9 C8 C10 118(2) . .
C5 C8 C10A 112(3) . .
C11A C8 C10A 99(3) . .
C5 C8 C9A 106.0(10) . .
C11A C8 C9A 110.4(14) . .
C10A C8 C9A 109(2) . .
C5 C8 C11 104.4(10) . .
C9 C8 C11 97.1(16) . .
C10 C8 C11 111(2) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C9A H9AA 109.5 . .
C8 C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C8 C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C8 C10A H10D 109.5 . .
C8 C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C8 C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C8 C11A H11D 109.5 . .
C8 C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C8 C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
N1 C12 C13 108.9(5) . .
N1 C12 C17 109.5(4) . .
C13 C12 C17 109.8(5) . .
N1 C12 H12 109.5 . .
C13 C12 H12 109.5 . .
C17 C12 H12 109.5 . .
C14 C13 C12 114.1(5) . .
C14 C13 H13A 108.7 . .
C12 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
C12 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C13 C14 C15 110.1(5) . .
C13 C14 H14A 109.6 . .
C15 C14 H14A 109.6 . .
C13 C14 H14B 109.6 . .
C15 C14 H14B 109.6 . .
H14A C14 H14B 108.2 . .
C14 C15 C16 110.7(6) . .
C14 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C17 C16 C15 110.1(5) . .
C17 C16 H16A 109.6 . .
C15 C16 H16A 109.6 . .
C17 C16 H16B 109.6 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 108.2 . .
N2 C17 C16 109.4(4) . .
N2 C17 C12 108.1(4) . .
C16 C17 C12 112.2(4) . .
N2 C17 H17 109.0 . .
C16 C17 H17 109.0 . .
C12 C17 H17 109.0 . .
N2 C18 O2 114.6(5) . .
N2 C18 C19 125.8(4) . .
O2 C18 C19 119.6(5) . .
N2 C18 Yb 56.6(3) . .
O2 C18 Yb 59.4(3) . .
C19 C18 Yb 167.8(4) . .
C24 C19 C20 117.2(5) . .
C24 C19 C18 122.6(5) . .
C20 C19 C18 120.2(5) . .
C21 C20 C19 120.5(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 122.7(6) . .
C20 C21 H21 118.6 . .
C22 C21 H21 118.6 . .
C23 C22 C21 116.3(5) . .
C23 C22 C25 121.1(5) . .
C21 C22 C25 122.5(6) . .
C22 C23 C24 121.7(5) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C19 C24 C23 121.6(5) . .
C19 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C27 C25 C26 109.5(8) . .
C27 C25 C28 108.3(7) . .
C26 C25 C28 108.3(7) . .
C27 C25 C22 111.7(6) . .
C26 C25 C22 107.3(6) . .
C28 C25 C22 111.8(6) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si1 C29 H29A 109.5 . .
Si1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si1 C30 H30A 109.5 . .
Si1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si1 C31 H31A 109.5 . .
Si1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si2 C32 H32A 109.5 . .
Si2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si2 C33 H33A 109.5 . .
Si2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si2 C34 H34A 109.5 . .
Si2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O3 C35 C36A 108.3(16) . .
O3 C35 C36 101.1(15) . .
O3 C35 H35A 111.6 . .
C36 C35 H35A 111.6 . .
O3 C35 H35B 111.6 . .
C36 C35 H35B 111.6 . .
H35A C35 H35B 109.4 . .
C37 C36 C35 106(2) . .
C37 C36 H36A 110.5 . .
C35 C36 H36A 110.5 . .
C37 C36 H36B 110.5 . .
C35 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
C38 C37 C36 103(2) . .
C38 C37 H37A 111.1 . .
C36 C37 H37A 111.1 . .
C38 C37 H37B 111.1 . .
C36 C37 H37B 111.1 . .
H37A C37 H37B 109.1 . .
C37A C36A C35 107(2) . .
C37A C36A H36C 110.4 . .
C35 C36A H36C 110.4 . .
C37A C36A H36D 110.4 . .
C35 C36A H36D 110.4 . .
H36C C36A H36D 108.6 . .
C36A C37A C38 105(2) . .
C36A C37A H37C 110.9 . .
C38 C37A H37C 110.9 . .
C36A C37A H37D 110.9 . .
C38 C37A H37D 110.9 . .
H37C C37A H37D 108.9 . .
O3 C38 C37 101.8(16) . .
O3 C38 C37A 107.5(16) . .
O3 C38 H38A 111.4 . .
C37 C38 H38A 111.4 . .
O3 C38 H38B 111.4 . .
C37 C38 H38B 111.4 . .
H38A C38 H38B 109.3 . .
C39 O4 C42 104(3) . .
O4 C39 C40 105(3) . .
O4 C39 H39C 110.7 . .
C40 C39 H39C 110.7 . .
O4 C39 H39D 110.7 . .
C40 C39 H39D 110.7 . .
H39C C39 H39D 108.8 . .
C41 C40 C39 105(4) . .
C41 C40 H40C 110.7 . .
C39 C40 H40C 110.7 . .
C41 C40 H40D 110.7 . .
C39 C40 H40D 110.7 . .
H40C C40 H40D 108.8 . .
C40 C41 C42 103(4) . .
C40 C41 H41C 111.2 . .
C42 C41 H41C 111.2 . .
C40 C41 H41D 111.2 . .
C42 C41 H41D 111.2 . .
H41C C41 H41D 109.1 . .
O4 C42 C41 109(3) . .
O4 C42 H42C 110.0 . .
C41 C42 H42C 110.0 . .
O4 C42 H42D 110.0 . .
C41 C42 H42D 110.0 . .
H42C C42 H42D 108.4 . .
C42A O4A C39A 126(4) . .
O4A C39A C40A 95(3) . .
O4A C39A H39A 112.8 . .
C40A C39A H39A 112.8 . .
O4A C39A H39B 112.8 . .
C40A C39A H39B 112.8 . .
H39A C39A H39B 110.3 . .
C39A C40A C41A 79(3) . .
C39A C40A H40A 115.4 . .
C41A C40A H40A 115.4 . .
C39A C40A H40B 115.4 . .
C41A C40A H40B 115.4 . .
H40A C40A H40B 112.4 . .
C42A C41A C40A 133(4) . .
C42A C41A H41A 104.0 . .
C40A C41A H41A 104.0 . .
C42A C41A H41B 104.0 . .
C40A C41A H41B 104.0 . .
H41A C41A H41B 105.4 . .
O4A C42A C41A 73(2) . .
O4A C42A H42A 116.3 . .
C41A C42A H42A 116.3 . .
O4A C42A H42B 116.3 . .
C41A C42A H42B 116.3 . .
H42A C42A H42B 113.3 . .
C43 O5 C46 123(3) . .
O5 C43 C44 88(2) . .
O5 C43 H43A 114.1 . .
C44 C43 H43A 114.1 . .
O5 C43 H43B 114.1 . .
C44 C43 H43B 114.1 . .
H43A C43 H43B 111.2 . .
C43 C44 C45 123(3) . .
C43 C44 H44A 106.6 . .
C45 C44 H44A 106.6 . .
C43 C44 H44B 106.6 . .
C45 C44 H44B 106.6 . .
H44A C44 H44B 106.6 . .
C46 C45 C44 92(2) . .
C46 C45 H45A 113.3 . .
C44 C45 H45A 113.3 . .
C46 C45 H45B 113.3 . .
C44 C45 H45B 113.3 . .
H45A C45 H45B 110.7 . .
O5 C46 C45 107(3) . .
O5 C46 H46A 110.3 . .
C45 C46 H46A 110.3 . .
O5 C46 H46B 110.3 . .
C45 C46 H46B 110.3 . .
H46A C46 H46B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb O1 2.113(4) .
Yb N3 2.219(5) .
Yb O2 2.265(4) 2_766
Yb O3 2.393(5) .
Yb N2 2.405(5) .
Yb O2 2.467(5) .
Yb C18 2.862(7) .
Yb Yb 3.977(5) 2_766
Si1 N3 1.720(6) .
Si1 C29 1.883(8) .
Si1 C31 1.900(8) .
Si1 C30 1.903(7) .
Si2 N3 1.721(5) .
Si2 C34 1.817(9) .
Si2 C32 1.874(7) .
Si2 C33 1.886(8) .
O1 C1 1.320(6) .
O2 C18 1.323(6) .
O2 Yb 2.265(4) 2_766
O3 C38 1.450(8) .
O3 C35 1.452(7) .
N1 C1 1.283(7) .
N1 C12 1.450(7) .
N2 C18 1.302(6) .
N2 C17 1.469(6) .
C1 C2 1.514(8) .
C2 C7 1.374(8) .
C2 C3 1.385(8) .
C3 C4 1.381(9) .
C3 H3 0.9300 .
C4 C5 1.378(9) .
C4 H4 0.9300 .
C5 C6 1.382(9) .
C5 C8 1.513(10) .
C6 C7 1.376(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.519(17) .
C8 C11A 1.536(17) .
C8 C10 1.536(17) .
C8 C10A 1.538(18) .
C8 C9A 1.549(16) .
C8 C11 1.583(17) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C9A H9AA 0.9600 .
C9A H9AB 0.9600 .
C9A H9AC 0.9600 .
C10A H10D 0.9600 .
C10A H10E 0.9600 .
C10A H10F 0.9600 .
C11A H11D 0.9600 .
C11A H11E 0.9600 .
C11A H11F 0.9600 .
C12 C13 1.519(7) .
C12 C17 1.534(8) .
C12 H12 0.9800 .
C13 C14 1.513(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.525(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.533(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.523(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17 0.9800 .
C18 C19 1.476(7) .
C19 C24 1.376(7) .
C19 C20 1.396(8) .
C20 C21 1.378(7) .
C20 H20 0.9300 .
C21 C22 1.384(8) .
C21 H21 0.9300 .
C22 C23 1.380(8) .
C22 C25 1.528(8) .
C23 C24 1.389(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C27 1.493(10) .
C25 C26 1.504(11) .
C25 C28 1.512(10) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36A 1.510(17) .
C35 C36 1.559(17) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.518(17) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.481(17) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C36A C37A 1.499(17) .
C36A H36C 0.9700 .
C36A H36D 0.9700 .
C37A C38 1.528(16) .
C37A H37C 0.9700 .
C37A H37D 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
O4 C39 1.445(19) .
O4 C42 1.448(18) .
C39 C40 1.528(19) .
C39 H39C 0.9700 .
C39 H39D 0.9700 .
C40 C41 1.508(19) .
C40 H40C 0.9700 .
C40 H40D 0.9700 .
C41 C42 1.547(19) .
C41 H41C 0.9700 .
C41 H41D 0.9700 .
C42 H42C 0.9700 .
C42 H42D 0.9700 .
O4A C42A 1.397(18) .
O4A C39A 1.430(19) .
C39A C40A 1.534(19) .
C39A H39A 0.9700 .
C39A H39B 0.9700 .
C40A C41A 1.536(19) .
C40A H40A 0.9700 .
C40A H40B 0.9700 .
C41A C42A 1.515(19) .
C41A H41A 0.9700 .
C41A H41B 0.9700 .
C42A H42A 0.9700 .
C42A H42B 0.9700 .
O5 C43 1.324(17) .
O5 C46 1.339(18) .
C43 C44 1.468(18) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.477(18) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.472(18) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
