#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075925.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_4075925
loop_
_publ_author_name
'Yao, Yingming'
'Ma, Mengtao'
'Xu, Xiaoping'
'Zhang, Yong'
'Shen, Qi'
'Wong, Wing-Tak'
_publ_section_title
;
 Synthesis, Reactivity, and Characterization of Amine Bis(phenolate)
 Lanthanide Complexes and Their Application in the Polymerization
 ofε-Caprolactone
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4014
_journal_paper_doi               10.1021/om050296n
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C38 H62 Cl N2 O3 Yb, 0.75(C7 H8)'
_chemical_formula_sum            'C43.25 H68 Cl N2 O3 Yb'
_chemical_formula_weight         872.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.8420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.9817(12)
_cell_length_b                   14.6308(4)
_cell_length_c                   36.1234(12)
_cell_measurement_reflns_used    22807
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     17583.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            64154
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            light-Yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7240
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         20024
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+60.0133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                17819
_reflns_number_total             20024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050296nsi20050418_091512.cif
_cod_data_source_block           complexl
_cod_original_cell_volume        17583.8(9)
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               4075925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Yb1 Yb 0.329472(5) 0.633186(11) 0.301090(5) 0.02433(5) Uani 1 1 d .
Yb2 Yb 0.541660(5) 0.609745(11) 0.428509(5) 0.02620(5) Uani 1 1 d .
Cl1 Cl 0.27695(3) 0.54435(8) 0.23847(3) 0.0428(3) Uani 1 1 d .
Cl2 Cl 0.47286(3) 0.55288(9) 0.41248(4) 0.0495(3) Uani 1 1 d .
O1 O 0.36724(8) 0.68361(18) 0.27778(9) 0.0312(6) Uani 1 1 d .
O2 O 0.31448(8) 0.59520(18) 0.34801(9) 0.0305(6) Uani 1 1 d .
O3 O 0.37197(9) 0.50844(19) 0.32487(9) 0.0353(6) Uani 1 1 d .
O4 O 0.54894(8) 0.72551(19) 0.46557(9) 0.0335(6) Uani 1 1 d .
O5 O 0.55202(8) 0.52341(19) 0.38881(9) 0.0343(6) Uani 1 1 d .
O6 O 0.52035(11) 0.7158(2) 0.37427(10) 0.0487(8) Uani 1 1 d .
N1 N 0.36656(9) 0.7525(2) 0.35494(10) 0.0261(7) Uani 1 1 d .
N2 N 0.28592(10) 0.7736(2) 0.28280(11) 0.0371(8) Uani 1 1 d D
N3 N 0.61481(9) 0.6338(2) 0.45586(10) 0.0273(7) Uiso 1 1 d .
N4 N 0.57876(10) 0.5132(2) 0.49172(11) 0.0326(7) Uani 1 1 d D
C1 C 0.38234(12) 0.7656(3) 0.27687(13) 0.0294(8) Uani 1 1 d .
C2 C 0.38160(12) 0.8013(3) 0.23991(13) 0.0305(8) Uani 1 1 d .
C3 C 0.39433(13) 0.8913(3) 0.24156(14) 0.0351(9) Uani 1 1 d .
H3 H 0.3930 0.9164 0.2167 0.042 Uiso 1 1 calc R
C4 C 0.40891(12) 0.9472(3) 0.27736(14) 0.0340(9) Uani 1 1 d .
C5 C 0.41177(12) 0.9080(3) 0.31362(13) 0.0328(9) Uani 1 1 d .
H5 H 0.4226 0.9429 0.3389 0.039 Uiso 1 1 calc R
C6 C 0.39910(11) 0.8181(3) 0.31389(13) 0.0294(8) Uani 1 1 d .
C7 C 0.31590(12) 0.6268(3) 0.38314(12) 0.0293(8) Uani 1 1 d .
C8 C 0.28758(12) 0.6012(3) 0.39617(13) 0.0313(8) Uani 1 1 d .
C9 C 0.29135(12) 0.6421(3) 0.43291(13) 0.0344(9) Uani 1 1 d .
H9 H 0.2723 0.6255 0.4417 0.041 Uiso 1 1 calc R
C10 C 0.32089(13) 0.7053(3) 0.45767(13) 0.0345(9) Uani 1 1 d .
C11 C 0.34828(12) 0.7275(3) 0.44433(12) 0.0335(9) Uani 1 1 d .
H11 H 0.3689 0.7703 0.4603 0.040 Uiso 1 1 calc R
C12 C 0.34673(12) 0.6891(3) 0.40830(12) 0.0291(8) Uani 1 1 d .
C13 C 0.40467(12) 0.7759(3) 0.35442(12) 0.0318(9) Uani 1 1 d .
H13A H 0.4208 0.7195 0.3599 0.038 Uiso 1 1 calc R
H13B H 0.4203 0.8189 0.3779 0.038 Uiso 1 1 calc R
C14 C 0.37945(12) 0.7094(3) 0.39732(12) 0.0329(9) Uani 1 1 d .
H14A H 0.3992 0.7504 0.4193 0.039 Uiso 1 1 calc R
H14B H 0.3935 0.6514 0.3986 0.039 Uiso 1 1 calc R
C15 C 0.34222(12) 0.8361(3) 0.34933(13) 0.0327(9) Uani 1 1 d D
C16A C 0.2963(2) 0.8184(5) 0.3241(2) 0.0382(15) Uani 0.65 1 d PD
C16B C 0.3131(4) 0.8541(7) 0.3034(3) 0.035(3) Uani 0.35 1 d PD
C17 C 0.2449(2) 0.7510(5) 0.2729(3) 0.134(4) Uani 1 1 d D
H17A H 0.2284 0.8065 0.2642 0.201 Uiso 1 1 calc R
H17B H 0.2450 0.7249 0.2979 0.201 Uiso 1 1 calc R
H17C H 0.2337 0.7064 0.2498 0.201 Uiso 1 1 calc R
C18 C 0.2828(3) 0.8238(5) 0.2471(3) 0.113(3) Uani 1 1 d D
H18A H 0.2721 0.7837 0.2223 0.170 Uiso 1 1 calc R
H18B H 0.3094 0.8459 0.2533 0.170 Uiso 1 1 calc R
H18C H 0.2647 0.8760 0.2414 0.170 Uiso 1 1 calc R
C19 C 0.36872(14) 0.7410(3) 0.20061(14) 0.0386(10) Uani 1 1 d .
C20 C 0.37227(17) 0.7925(4) 0.16559(16) 0.0531(13) Uani 1 1 d .
H20A H 0.3550 0.8467 0.1574 0.080 Uiso 1 1 calc R
H20B H 0.3638 0.7524 0.1410 0.080 Uiso 1 1 calc R
H20C H 0.4002 0.8112 0.1759 0.080 Uiso 1 1 calc R
C21 C 0.32511(14) 0.7101(3) 0.18209(15) 0.0479(12) Uani 1 1 d .
H21A H 0.3220 0.6731 0.2030 0.072 Uiso 1 1 calc R
H21B H 0.3177 0.6735 0.1567 0.072 Uiso 1 1 calc R
H21C H 0.3076 0.7637 0.1747 0.072 Uiso 1 1 calc R
C22 C 0.39662(16) 0.6575(3) 0.21263(16) 0.0508(12) Uani 1 1 d .
H22A H 0.4243 0.6779 0.2225 0.076 Uiso 1 1 calc R
H22B H 0.3881 0.6179 0.1879 0.076 Uiso 1 1 calc R
H22C H 0.3952 0.6233 0.2352 0.076 Uiso 1 1 calc R
C23 C 0.42016(15) 1.0474(3) 0.27497(16) 0.0467(12) Uani 1 1 d .
C24 C 0.3835(2) 1.0994(4) 0.2437(2) 0.092(3) Uani 1 1 d .
H24A H 0.3635 1.1004 0.2535 0.137 Uiso 1 1 calc R
H24B H 0.3721 1.0694 0.2160 0.137 Uiso 1 1 calc R
H24C H 0.3912 1.1622 0.2413 0.137 Uiso 1 1 calc R
C25 C 0.4521(2) 1.0501(4) 0.2597(2) 0.0772(19) Uani 1 1 d .
H25A H 0.4415 1.0186 0.2324 0.116 Uiso 1 1 calc R
H25B H 0.4767 1.0196 0.2805 0.116 Uiso 1 1 calc R
H25C H 0.4581 1.1138 0.2564 0.116 Uiso 1 1 calc R
C26 C 0.4389(2) 1.0936(4) 0.3175(2) 0.078(2) Uani 1 1 d .
H26A H 0.4452 1.1572 0.3145 0.117 Uiso 1 1 calc R
H26B H 0.4636 1.0614 0.3369 0.117 Uiso 1 1 calc R
H26C H 0.4200 1.0921 0.3287 0.117 Uiso 1 1 calc R
C27 C 0.25525(13) 0.5281(3) 0.37232(14) 0.0371(10) Uani 1 1 d .
C28 C 0.22734(17) 0.5150(4) 0.39143(18) 0.0603(15) Uani 1 1 d .
H28A H 0.2427 0.4900 0.4200 0.090 Uiso 1 1 calc R
H28B H 0.2057 0.4725 0.3739 0.090 Uiso 1 1 calc R
H28C H 0.2157 0.5740 0.3926 0.090 Uiso 1 1 calc R
C29 C 0.27592(15) 0.4367(3) 0.37450(17) 0.0512(13) Uani 1 1 d .
H29A H 0.2941 0.4441 0.3626 0.077 Uiso 1 1 calc R
H29B H 0.2556 0.3906 0.3583 0.077 Uiso 1 1 calc R
H29C H 0.2913 0.4171 0.4040 0.077 Uiso 1 1 calc R
C30 C 0.22848(14) 0.5540(3) 0.32578(15) 0.0475(12) Uani 1 1 d .
H30A H 0.2157 0.6132 0.3241 0.071 Uiso 1 1 calc R
H30B H 0.2077 0.5072 0.3119 0.071 Uiso 1 1 calc R
H30C H 0.2449 0.5582 0.3117 0.071 Uiso 1 1 calc R
C31 C 0.32213(15) 0.7495(3) 0.49673(14) 0.0446(11) Uani 1 1 d .
C32 C 0.3016(2) 0.8407(4) 0.48370(19) 0.078(2) Uani 1 1 d .
H32A H 0.2998 0.8681 0.5075 0.117 Uiso 1 1 calc R
H32B H 0.2745 0.8326 0.4598 0.117 Uiso 1 1 calc R
H32C H 0.3171 0.8811 0.4753 0.117 Uiso 1 1 calc R
C33 C 0.36408(18) 0.7622(6) 0.53203(18) 0.092(3) Uani 1 1 d .
H33A H 0.3785 0.8045 0.5231 0.138 Uiso 1 1 calc R
H33B H 0.3779 0.7031 0.5394 0.138 Uiso 1 1 calc R
H33C H 0.3632 0.7873 0.5567 0.138 Uiso 1 1 calc R
C34 C 0.3007(3) 0.6895(6) 0.5145(3) 0.125(4) Uani 1 1 d .
H34A H 0.3024 0.7186 0.5398 0.188 Uiso 1 1 calc R
H34B H 0.3135 0.6293 0.5220 0.188 Uiso 1 1 calc R
H34C H 0.2724 0.6824 0.4932 0.188 Uiso 1 1 calc R
C35 C 0.39551(16) 0.4778(3) 0.30552(17) 0.0486(12) Uani 1 1 d .
H35A H 0.4221 0.5083 0.3186 0.058 Uiso 1 1 calc R
H35B H 0.3814 0.4911 0.2748 0.058 Uiso 1 1 calc R
C36 C 0.4001(3) 0.3769(4) 0.3133(3) 0.088(2) Uani 1 1 d D
H36A H 0.3798 0.3432 0.2884 0.106 Uiso 1 1 calc R
H36B H 0.4272 0.3566 0.3193 0.106 Uiso 1 1 calc R
C37 C 0.3943(3) 0.3614(5) 0.3491(3) 0.120(4) Uani 1 1 d D
H37A H 0.4205 0.3595 0.3754 0.144 Uiso 1 1 calc R
H37B H 0.3804 0.3024 0.3461 0.144 Uiso 1 1 calc R
C38 C 0.3701(2) 0.4360(4) 0.3509(2) 0.0720(19) Uani 1 1 d .
H38A H 0.3420 0.4159 0.3401 0.086 Uiso 1 1 calc R
H38B H 0.3808 0.4573 0.3803 0.086 Uiso 1 1 calc R
C39 C 0.57822(12) 0.7618(3) 0.50119(13) 0.0306(8) Uani 1 1 d .
C40 C 0.57036(12) 0.8015(3) 0.53197(13) 0.0322(9) Uani 1 1 d .
C41 C 0.60326(13) 0.8346(3) 0.56879(13) 0.0348(9) Uani 1 1 d .
H41 H 0.5983 0.8611 0.5898 0.042 Uiso 1 1 calc R
C42 C 0.64283(12) 0.8309(3) 0.57642(13) 0.0344(9) Uani 1 1 d .
C43 C 0.64918(13) 0.7933(3) 0.54479(14) 0.0363(9) Uani 1 1 d .
H43 H 0.6758 0.7906 0.5487 0.044 Uiso 1 1 calc R
C44 C 0.61781(12) 0.7595(3) 0.50767(13) 0.0320(9) Uani 1 1 d .
C45 C 0.58066(12) 0.4903(3) 0.38123(12) 0.0303(8) Uani 1 1 d .
C46 C 0.57468(13) 0.4100(3) 0.35670(13) 0.0362(9) Uani 1 1 d .
C47 C 0.60579(14) 0.3808(3) 0.35038(13) 0.0392(10) Uani 1 1 d .
H47 H 0.6016 0.3275 0.3338 0.047 Uiso 1 1 calc R
C48 C 0.64342(13) 0.4244(3) 0.36680(13) 0.0354(9) Uani 1 1 d .
C49 C 0.64850(12) 0.5024(3) 0.39086(12) 0.0327(9) Uani 1 1 d .
H49 H 0.6735 0.5338 0.4028 0.039 Uiso 1 1 calc R
C50 C 0.61783(12) 0.5356(3) 0.39798(12) 0.0295(8) Uani 1 1 d .
C51 C 0.62537(12) 0.7301(3) 0.47200(13) 0.0349(9) Uani 1 1 d .
H51A H 0.6102 0.7719 0.4479 0.042 Uiso 1 1 calc R
H51B H 0.6543 0.7393 0.4814 0.042 Uiso 1 1 calc R
C52 C 0.62287(12) 0.6276(3) 0.41904(12) 0.0299(8) Uani 1 1 d .
H52A H 0.6508 0.6483 0.4288 0.036 Uiso 1 1 calc R
H52B H 0.6049 0.6714 0.3973 0.036 Uiso 1 1 calc R
C53 C 0.63977(12) 0.5663(3) 0.48885(13) 0.0381(10) Uani 1 1 d D
C54A C 0.62078(17) 0.5398(4) 0.51682(18) 0.0260(12) Uiso 0.65 1 d PD
C54B C 0.6166(4) 0.4892(10) 0.4942(6) 0.065(4) Uiso 0.35 1 d PD
C55 C 0.5713(2) 0.4193(4) 0.4765(2) 0.091(3) Uani 1 1 d .
H55A H 0.5804 0.4109 0.4555 0.137 Uiso 1 1 calc R
H55B H 0.5424 0.4063 0.4634 0.137 Uiso 1 1 calc R
H55C H 0.5860 0.3775 0.5002 0.137 Uiso 1 1 calc R
C56 C 0.5626(3) 0.5178(6) 0.5214(2) 0.116(3) Uani 1 1 d .
H56A H 0.5709 0.4635 0.5395 0.174 Uiso 1 1 calc R
H56B H 0.5331 0.5204 0.5055 0.174 Uiso 1 1 calc R
H56C H 0.5728 0.5727 0.5390 0.174 Uiso 1 1 calc R
C57 C 0.52712(13) 0.8126(3) 0.52471(15) 0.0416(10) Uani 1 1 d .
C58 C 0.52603(16) 0.8620(4) 0.56149(18) 0.0647(16) Uani 1 1 d .
H58A H 0.5416 0.8272 0.5876 0.097 Uiso 1 1 calc R
H58B H 0.4981 0.8673 0.5558 0.097 Uiso 1 1 calc R
H58C H 0.5377 0.9231 0.5647 0.097 Uiso 1 1 calc R
C59 C 0.50671(16) 0.7197(4) 0.51960(19) 0.0573(14) Uani 1 1 d .
H59A H 0.5212 0.6846 0.5458 0.086 Uiso 1 1 calc R
H59B H 0.5071 0.6861 0.4963 0.086 Uiso 1 1 calc R
H59C H 0.4788 0.7289 0.5134 0.086 Uiso 1 1 calc R
C60 C 0.50224(15) 0.8693(4) 0.48440(17) 0.0534(13) Uani 1 1 d .
H60A H 0.4748 0.8765 0.4799 0.080 Uiso 1 1 calc R
H60B H 0.5015 0.8379 0.4601 0.080 Uiso 1 1 calc R
H60C H 0.5146 0.9296 0.4876 0.080 Uiso 1 1 calc R
C61 C 0.67748(13) 0.8712(3) 0.61673(14) 0.0425(11) Uani 1 1 d .
C62 C 0.66552(19) 0.8959(5) 0.65024(17) 0.0710(17) Uani 1 1 d .
H62A H 0.6574 0.8404 0.6593 0.106 Uiso 1 1 calc R
H62B H 0.6430 0.9391 0.6383 0.106 Uiso 1 1 calc R
H62C H 0.6885 0.9239 0.6746 0.106 Uiso 1 1 calc R
C63 C 0.6899(2) 0.9617(4) 0.6053(2) 0.083(2) Uani 1 1 d .
H63A H 0.7116 0.9894 0.6309 0.124 Uiso 1 1 calc R
H63B H 0.6668 1.0032 0.5930 0.124 Uiso 1 1 calc R
H63C H 0.6994 0.9505 0.5848 0.124 Uiso 1 1 calc R
C64 C 0.7128(2) 0.8100(5) 0.6347(2) 0.129(4) Uani 1 1 d .
H64A H 0.7052 0.7505 0.6411 0.194 Uiso 1 1 calc R
H64B H 0.7342 0.8369 0.6606 0.194 Uiso 1 1 calc R
H64C H 0.7225 0.8020 0.6141 0.194 Uiso 1 1 calc R
C65 C 0.53395(14) 0.3602(3) 0.33596(15) 0.0439(11) Uani 1 1 d .
C66 C 0.53414(17) 0.2784(4) 0.30927(18) 0.0633(16) Uani 1 1 d .
H66A H 0.5078 0.2483 0.2965 0.095 Uiso 1 1 calc R
H66B H 0.5550 0.2349 0.3274 0.095 Uiso 1 1 calc R
H66C H 0.5397 0.3000 0.2869 0.095 Uiso 1 1 calc R
C67 C 0.50048(15) 0.4252(4) 0.30697(16) 0.0559(14) Uani 1 1 d .
H67A H 0.4978 0.4745 0.3238 0.084 Uiso 1 1 calc R
H67B H 0.4751 0.3915 0.2924 0.084 Uiso 1 1 calc R
H67C H 0.5071 0.4512 0.2861 0.084 Uiso 1 1 calc R
C68 C 0.52460(16) 0.3231(4) 0.37029(17) 0.0575(14) Uani 1 1 d .
H68A H 0.5209 0.3743 0.3855 0.086 Uiso 1 1 calc R
H68B H 0.5470 0.2850 0.3902 0.086 Uiso 1 1 calc R
H68C H 0.5000 0.2863 0.3570 0.086 Uiso 1 1 calc R
C69 C 0.67521(15) 0.3886(3) 0.35595(15) 0.0426(11) Uani 1 1 d .
C70 C 0.68380(19) 0.2871(4) 0.3674(2) 0.0640(16) Uani 1 1 d .
H70A H 0.7026 0.2642 0.3581 0.096 Uiso 1 1 calc R
H70B H 0.6586 0.2524 0.3533 0.096 Uiso 1 1 calc R
H70C H 0.6957 0.2797 0.3981 0.096 Uiso 1 1 calc R
C71 C 0.71481(17) 0.4409(4) 0.3794(2) 0.0705(18) Uani 1 1 d .
H71A H 0.7103 0.5054 0.3712 0.106 Uiso 1 1 calc R
H71B H 0.7345 0.4152 0.3721 0.106 Uiso 1 1 calc R
H71C H 0.7250 0.4355 0.4100 0.106 Uiso 1 1 calc R
C72 C 0.6593(2) 0.4006(5) 0.30845(18) 0.0729(19) Uani 1 1 d .
H72A H 0.6562 0.4658 0.3015 0.109 Uiso 1 1 calc R
H72B H 0.6333 0.3700 0.2929 0.109 Uiso 1 1 calc R
H72C H 0.6784 0.3735 0.3006 0.109 Uiso 1 1 calc R
C73 C 0.51786(16) 0.8134(3) 0.37661(16) 0.0496(12) Uani 1 1 d .
H73A H 0.5401 0.8369 0.4034 0.060 Uiso 1 1 calc R
H73B H 0.4920 0.8315 0.3748 0.060 Uiso 1 1 calc R
C74 C 0.5211(2) 0.8488(4) 0.3399(2) 0.0728(18) Uani 1 1 d .
H74A H 0.5495 0.8559 0.3468 0.087 Uiso 1 1 calc R
H74B H 0.5072 0.9085 0.3304 0.087 Uiso 1 1 calc R
C75 C 0.5007(2) 0.7772(5) 0.30728(18) 0.0738(18) Uani 1 1 d .
H75A H 0.5144 0.7696 0.2901 0.089 Uiso 1 1 calc R
H75B H 0.4723 0.7942 0.2883 0.089 Uiso 1 1 calc R
C76 C 0.5029(2) 0.6911(4) 0.33026(17) 0.082(2) Uani 1 1 d .
H76A H 0.4758 0.6648 0.3200 0.099 Uiso 1 1 calc R
H76B H 0.5200 0.6456 0.3261 0.099 Uiso 1 1 calc R
C77 C 0.0939(3) 0.5079(6) 0.4440(4) 0.113(3) Uani 1 1 d D
C78 C 0.1301(2) 0.4661(5) 0.4510(3) 0.095(3) Uani 1 1 d D
H78 H 0.1475 0.4357 0.4767 0.115 Uiso 1 1 calc R
C79 C 0.1379(3) 0.4726(6) 0.4184(3) 0.109(3) Uani 1 1 d D
H79 H 0.1617 0.4454 0.4211 0.131 Uiso 1 1 calc R
C80 C 0.1118(4) 0.5188(7) 0.3802(4) 0.154(5) Uani 1 1 d D
H80 H 0.1195 0.5240 0.3589 0.185 Uiso 1 1 calc R
C81 C 0.0764(5) 0.5557(8) 0.3731(4) 0.200(9) Uani 1 1 d D
H81 H 0.0580 0.5834 0.3471 0.240 Uiso 1 1 calc R
C82 C 0.0694(3) 0.5496(6) 0.4066(4) 0.118(4) Uani 1 1 d D
H82 H 0.0454 0.5767 0.4037 0.141 Uiso 1 1 calc R
C83 C 0.0867(4) 0.5063(8) 0.4803(4) 0.186(6) Uani 1 1 d D
H83A H 0.0984 0.5610 0.4975 0.279 Uiso 1 1 calc R
H83B H 0.0992 0.4517 0.4973 0.279 Uiso 1 1 calc R
H83C H 0.0577 0.5051 0.4703 0.279 Uiso 1 1 calc R
C84 C 0.2470(3) 0.3388(10) 0.5029(6) 0.139(4) Uani 1 1 d D
C85 C 0.2398(3) 0.2968(11) 0.4655(5) 0.130(4) Uani 1 1 d D
H85 H 0.2323 0.3357 0.4418 0.156 Uiso 1 1 calc R
C86 C 0.2424(3) 0.2041(13) 0.4590(5) 0.174(6) Uani 1 1 d D
H86 H 0.2378 0.1757 0.4334 0.209 Uiso 1 1 calc R
C87 C 0.2460(6) 0.4385(15) 0.5106(8) 0.178(13) Uani 0.50 1 d PD
H87A H 0.2713 0.4666 0.5154 0.267 Uiso 0.50 1 calc PR
H87B H 0.2425 0.4477 0.5354 0.267 Uiso 0.50 1 calc PR
H87C H 0.2235 0.4667 0.4858 0.267 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Yb1 O1 155.58(11) .
O2 Yb1 O3 84.49(10) .
O1 Yb1 O3 86.40(10) .
O2 Yb1 N1 80.01(10) .
O1 Yb1 N1 80.18(10) .
O3 Yb1 N1 103.50(10) .
O2 Yb1 N2 91.61(12) .
O1 Yb1 N2 95.55(12) .
O3 Yb1 N2 174.28(11) .
N1 Yb1 N2 71.62(11) .
O2 Yb1 Cl1 100.42(8) .
O1 Yb1 Cl1 102.49(8) .
O3 Yb1 Cl1 91.99(8) .
N1 Yb1 Cl1 164.45(8) .
N2 Yb1 Cl1 92.84(8) .
O2 Yb1 C1 145.93(10) .
O1 Yb1 C1 17.25(10) .
O3 Yb1 C1 99.32(10) .
N1 Yb1 C1 66.13(10) .
N2 Yb1 C1 81.59(11) .
Cl1 Yb1 C1 113.18(8) .
O5 Yb2 O4 156.82(11) .
O5 Yb2 O6 85.93(12) .
O4 Yb2 O6 83.30(11) .
O5 Yb2 N4 94.39(12) .
O4 Yb2 N4 91.78(11) .
O6 Yb2 N4 167.44(12) .
O5 Yb2 N3 79.26(10) .
O4 Yb2 N3 81.57(10) .
O6 Yb2 N3 96.24(12) .
N4 Yb2 N3 71.54(11) .
O5 Yb2 Cl2 99.21(8) .
O4 Yb2 Cl2 102.46(8) .
O6 Yb2 Cl2 97.22(9) .
N4 Yb2 Cl2 95.12(8) .
N3 Yb2 Cl2 166.31(8) .
O5 Yb2 C39 146.45(10) .
O4 Yb2 C39 16.67(10) .
O6 Yb2 C39 93.68(11) .
N4 Yb2 C39 79.11(11) .
N3 Yb2 C39 67.41(10) .
Cl2 Yb2 C39 114.07(8) .
C1 O1 Yb1 134.8(2) .
C7 O2 Yb1 140.9(2) .
C38 O3 C35 108.8(3) .
C38 O3 Yb1 125.4(3) .
C35 O3 Yb1 123.3(3) .
C39 O4 Yb2 136.7(2) .
C45 O5 Yb2 143.5(3) .
C73 O6 C76 107.8(4) .
C73 O6 Yb2 128.5(3) .
C76 O6 Yb2 123.5(3) .
C15 N1 C13 110.6(3) .
C15 N1 C14 111.1(3) .
C13 N1 C14 105.5(3) .
C15 N1 Yb1 113.0(2) .
C13 N1 Yb1 109.7(2) .
C14 N1 Yb1 106.6(2) .
C18 N2 C17 106.2(5) .
C18 N2 C16A 122.6(5) .
C17 N2 C16A 94.6(5) .
C18 N2 C16B 77.6(6) .
C17 N2 C16B 134.0(7) .
C16A N2 C16B 51.4(5) .
C18 N2 Yb1 114.3(3) .
C17 N2 Yb1 111.6(3) .
C16A N2 Yb1 105.8(3) .
C16B N2 Yb1 107.6(5) .
C53 N3 C51 111.4(3) .
C53 N3 C52 110.2(3) .
C51 N3 C52 105.7(3) .
C53 N3 Yb2 112.5(2) .
C51 N3 Yb2 109.0(2) .
C52 N3 Yb2 107.8(2) .
C54B N4 C55 78.5(7) .
C54B N4 C54A 42.8(7) .
C55 N4 C54A 116.3(4) .
C54B N4 C56 136.1(8) .
C55 N4 C56 104.2(5) .
C54A N4 C56 104.5(5) .
C54B N4 Yb2 107.7(7) .
C55 N4 Yb2 105.6(3) .
C54A N4 Yb2 112.8(3) .
C56 N4 Yb2 113.2(3) .
O1 C1 C6 118.1(3) .
O1 C1 C2 122.6(4) .
C6 C1 C2 119.3(3) .
O1 C1 Yb1 27.99(16) .
C6 C1 Yb1 97.3(2) .
C2 C1 Yb1 138.5(3) .
C3 C2 C1 117.2(4) .
C3 C2 C19 122.1(4) .
C1 C2 C19 120.6(4) .
C2 C3 C4 124.5(4) .
C2 C3 H3 117.8 .
C4 C3 H3 117.8 .
C5 C4 C3 116.6(4) .
C5 C4 C23 123.3(4) .
C3 C4 C23 120.1(4) .
C4 C5 C6 121.6(4) .
C4 C5 H5 119.2 .
C6 C5 H5 119.2 .
C1 C6 C5 120.5(4) .
C1 C6 C13 119.3(3) .
C5 C6 C13 120.2(4) .
O2 C7 C12 118.5(4) .
O2 C7 C8 122.6(4) .
C12 C7 C8 118.9(4) .
C9 C8 C7 117.1(4) .
C9 C8 C27 121.1(4) .
C7 C8 C27 121.7(4) .
C10 C9 C8 125.1(4) .
C10 C9 H9 117.5 .
C8 C9 H9 117.5 .
C11 C10 C9 116.1(4) .
C11 C10 C31 121.9(4) .
C9 C10 C31 121.9(4) .
C10 C11 C12 122.2(4) .
C10 C11 H11 118.9 .
C12 C11 H11 118.9 .
C11 C12 C7 120.6(4) .
C11 C12 C14 119.9(4) .
C7 C12 C14 119.4(4) .
N1 C13 C6 115.0(3) .
N1 C13 H13A 108.5 .
C6 C13 H13A 108.5 .
N1 C13 H13B 108.5 .
C6 C13 H13B 108.5 .
H13A C13 H13B 107.5 .
N1 C14 C12 116.5(3) .
N1 C14 H14A 108.2 .
C12 C14 H14A 108.2 .
N1 C14 H14B 108.2 .
C12 C14 H14B 108.2 .
H14A C14 H14B 107.3 .
N1 C15 C16B 111.9(5) .
N1 C15 C16A 113.1(4) .
C16B C15 C16A 50.4(5) .
N2 C16A C15 109.8(5) .
N2 C16B C15 111.9(7) .
N2 C17 H17A 109.5 .
N2 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
N2 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
N2 C18 H18A 109.5 .
N2 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
N2 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C21 C19 C20 107.0(4) .
C21 C19 C22 110.1(4) .
C20 C19 C22 107.5(4) .
C21 C19 C2 111.7(4) .
C20 C19 C2 111.4(4) .
C22 C19 C2 109.1(4) .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C19 C22 H22A 109.5 .
C19 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C19 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C26 C23 C24 110.4(5) .
C26 C23 C4 112.1(4) .
C24 C23 C4 110.0(4) .
C26 C23 C25 106.6(5) .
C24 C23 C25 108.4(5) .
C4 C23 C25 109.2(4) .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C23 C26 H26A 109.5 .
C23 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C23 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28 C27 C29 108.5(4) .
C28 C27 C30 106.7(4) .
C29 C27 C30 108.9(4) .
C28 C27 C8 111.9(4) .
C29 C27 C8 109.1(4) .
C30 C27 C8 111.7(4) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C33 C31 C32 109.6(5) .
C33 C31 C10 112.6(4) .
C32 C31 C10 107.8(4) .
C33 C31 C34 106.0(6) .
C32 C31 C34 109.8(6) .
C10 C31 C34 111.0(4) .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C31 C34 H34A 109.5 .
C31 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C31 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
O3 C35 C36 104.9(4) .
O3 C35 H35A 110.8 .
C36 C35 H35A 110.8 .
O3 C35 H35B 110.8 .
C36 C35 H35B 110.8 .
H35A C35 H35B 108.8 .
C37 C36 C35 105.8(5) .
C37 C36 H36A 110.6 .
C35 C36 H36A 110.6 .
C37 C36 H36B 110.6 .
C35 C36 H36B 110.6 .
H36A C36 H36B 108.7 .
C36 C37 C38 107.3(6) .
C36 C37 H37A 110.3 .
C38 C37 H37A 110.3 .
C36 C37 H37B 110.3 .
C38 C37 H37B 110.3 .
H37A C37 H37B 108.5 .
O3 C38 C37 107.3(5) .
O3 C38 H38A 110.3 .
C37 C38 H38A 110.3 .
O3 C38 H38B 110.3 .
C37 C38 H38B 110.3 .
H38A C38 H38B 108.5 .
O4 C39 C44 118.4(4) .
O4 C39 C40 121.9(4) .
C44 C39 C40 119.7(4) .
O4 C39 Yb2 26.62(16) .
C44 C39 Yb2 97.2(2) .
C40 C39 Yb2 139.5(3) .
C41 C40 C39 117.4(4) .
C41 C40 C57 121.0(4) .
C39 C40 C57 121.5(4) .
C42 C41 C40 124.0(4) .
C42 C41 H41 118.0 .
C40 C41 H41 118.0 .
C43 C42 C41 116.8(4) .
C43 C42 C61 121.6(4) .
C41 C42 C61 121.6(4) .
C44 C43 C42 121.8(4) .
C44 C43 H43 119.1 .
C42 C43 H43 119.1 .
C43 C44 C39 120.2(4) .
C43 C44 C51 119.9(4) .
C39 C44 C51 119.5(4) .
O5 C45 C50 119.3(4) .
O5 C45 C46 121.8(4) .
C50 C45 C46 118.9(4) .
C47 C46 C45 117.9(4) .
C47 C46 C65 121.0(4) .
C45 C46 C65 121.0(4) .
C46 C47 C48 124.6(4) .
C46 C47 H47 117.7 .
C48 C47 H47 117.7 .
C49 C48 C47 116.2(4) .
C49 C48 C69 123.5(4) .
C47 C48 C69 120.2(4) .
C48 C49 C50 121.6(4) .
C48 C49 H49 119.2 .
C50 C49 H49 119.2 .
C49 C50 C45 120.7(4) .
C49 C50 C52 119.2(4) .
C45 C50 C52 119.6(4) .
N3 C51 C44 118.2(3) .
N3 C51 H51A 107.8 .
C44 C51 H51A 107.8 .
N3 C51 H51B 107.8 .
C44 C51 H51B 107.8 .
H51A C51 H51B 107.1 .
N3 C52 C50 117.9(3) .
N3 C52 H52A 107.8 .
C50 C52 H52A 107.8 .
N3 C52 H52B 107.8 .
C50 C52 H52B 107.8 .
H52A C52 H52B 107.2 .
N3 C53 C54B 114.6(7) .
N3 C53 C54A 111.9(4) .
C54B C53 C54A 40.5(7) .
N4 C54A C53 112.1(4) .
N4 C54B C53 116.1(10) .
N4 C55 H55A 109.5 .
N4 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
N4 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
N4 C56 H56A 109.5 .
N4 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
N4 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C59 C57 C58 107.5(4) .
C59 C57 C60 108.7(4) .
C58 C57 C60 107.7(4) .
C59 C57 C40 111.3(4) .
C58 C57 C40 112.0(4) .
C60 C57 C40 109.5(4) .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C57 C59 H59A 109.5 .
C57 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C57 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C57 C60 H60A 109.5 .
C57 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C57 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C64 C61 C62 110.5(5) .
C64 C61 C63 108.1(6) .
C62 C61 C63 105.0(4) .
C64 C61 C42 111.4(4) .
C62 C61 C42 113.4(4) .
C63 C61 C42 108.2(4) .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C61 C63 H63A 109.5 .
C61 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C61 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
C61 C64 H64A 109.5 .
C61 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C61 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C67 C65 C66 108.0(4) .
C67 C65 C46 110.3(4) .
C66 C65 C46 111.5(4) .
C67 C65 C68 109.4(4) .
C66 C65 C68 107.6(4) .
C46 C65 C68 110.0(4) .
C65 C66 H66A 109.5 .
C65 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C65 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C65 C67 H67A 109.5 .
C65 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
C65 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C65 C68 H68A 109.5 .
C65 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C65 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C71 C69 C72 108.3(5) .
C71 C69 C48 111.9(4) .
C72 C69 C48 108.4(4) .
C71 C69 C70 108.1(4) .
C72 C69 C70 109.3(4) .
C48 C69 C70 110.7(4) .
C69 C70 H70A 109.5 .
C69 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C69 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C69 C71 H71A 109.5 .
C69 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
C69 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
C69 C72 H72A 109.5 .
C69 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C69 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
O6 C73 C74 105.0(4) .
O6 C73 H73A 110.7 .
C74 C73 H73A 110.7 .
O6 C73 H73B 110.7 .
C74 C73 H73B 110.7 .
H73A C73 H73B 108.8 .
C73 C74 C75 103.1(5) .
C73 C74 H74A 111.1 .
C75 C74 H74A 111.1 .
C73 C74 H74B 111.1 .
C75 C74 H74B 111.1 .
H74A C74 H74B 109.1 .
C74 C75 C76 106.7(5) .
C74 C75 H75A 110.4 .
C76 C75 H75A 110.4 .
C74 C75 H75B 110.4 .
C76 C75 H75B 110.4 .
H75A C75 H75B 108.6 .
O6 C76 C75 106.0(5) .
O6 C76 H76A 110.5 .
C75 C76 H76A 110.5 .
O6 C76 H76B 110.5 .
C75 C76 H76B 110.5 .
H76A C76 H76B 108.7 .
C82 C77 C78 121.2(10) .
C82 C77 C83 124.1(12) .
C78 C77 C83 114.6(11) .
C79 C78 C77 114.6(10) .
C79 C78 H78 122.7 .
C77 C78 H78 122.7 .
C78 C79 C80 122.4(11) .
C78 C79 H79 118.8 .
C80 C79 H79 118.8 .
C81 C80 C79 122.3(15) .
C81 C80 H80 118.8 .
C79 C80 H80 118.8 .
C80 C81 C82 114.1(13) .
C80 C81 H81 122.9 .
C82 C81 H81 122.9 .
C77 C82 C81 125.2(12) .
C77 C82 H82 117.4 .
C81 C82 H82 117.4 .
C77 C83 H83A 109.5 .
C77 C83 H83B 109.5 .
H83A C83 H83B 109.5 .
C77 C83 H83C 109.5 .
H83A C83 H83C 109.5 .
H83B C83 H83C 109.5 .
C86 C84 C85 126.5(14) 7_556
C86 C84 C87 106(2) 7_556
C85 C84 C87 127.2(19) .
C84 C85 C86 127.0(12) .
C84 C85 H85 116.5 .
C86 C85 H85 116.5 .
C84 C86 C85 106.5(14) 7_556
C84 C86 H86 126.8 7_556
C85 C86 H86 126.8 .
C84 C87 H87A 109.5 .
C84 C87 H87B 109.5 .
H87A C87 H87B 109.5 .
C84 C87 H87C 109.5 .
H87A C87 H87C 109.5 .
H87B C87 H87C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.106(3) .
Yb1 O1 2.116(3) .
Yb1 O3 2.310(3) .
Yb1 N1 2.484(3) .
Yb1 N2 2.518(3) .
Yb1 Cl1 2.5363(10) .
Yb1 C1 3.201(4) .
Yb2 O5 2.086(3) .
Yb2 O4 2.093(3) .
Yb2 O6 2.318(3) .
Yb2 N4 2.468(3) .
Yb2 N3 2.484(3) .
Yb2 Cl2 2.5289(11) .
Yb2 C39 3.202(4) .
O1 C1 1.337(4) .
O2 C7 1.327(5) .
O3 C38 1.439(6) .
O3 C35 1.446(5) .
O4 C39 1.339(5) .
O5 C45 1.334(5) .
O6 C73 1.435(5) .
O6 C76 1.442(6) .
N1 C15 1.487(5) .
N1 C13 1.497(5) .
N1 C14 1.503(5) .
N2 C18 1.439(6) .
N2 C17 1.459(7) .
N2 C16A 1.498(7) .
N2 C16B 1.505(11) .
N3 C53 1.485(5) .
N3 C51 1.503(5) .
N3 C52 1.505(5) .
N4 C54B 1.438(13) .
N4 C55 1.456(7) .
N4 C54A 1.458(7) .
N4 C56 1.474(7) .
C1 C6 1.401(5) .
C1 C2 1.421(5) .
C2 C3 1.394(5) .
C2 C19 1.537(6) .
C3 C4 1.398(6) .
C3 H3 0.9500 .
C4 C5 1.385(6) .
C4 C23 1.541(6) .
C5 C6 1.403(5) .
C5 H5 0.9500 .
C6 C13 1.507(5) .
C7 C12 1.415(5) .
C7 C8 1.417(6) .
C8 C9 1.399(6) .
C8 C27 1.540(6) .
C9 C10 1.395(6) .
C9 H9 0.9500 .
C10 C11 1.380(6) .
C10 C31 1.532(6) .
C11 C12 1.392(5) .
C11 H11 0.9500 .
C12 C14 1.505(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16B 1.508(10) .
C15 C16A 1.552(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C21 1.525(6) .
C19 C20 1.533(6) .
C19 C22 1.537(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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 C26 1.506(7) .
C23 C24 1.508(7) .
C23 C25 1.556(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.531(6) .
C27 C29 1.532(6) .
C27 C30 1.535(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.496(7) .
C31 C32 1.502(7) .
C31 C34 1.535(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.497(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.431(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.446(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C44 1.406(5) .
C39 C40 1.408(5) .
C40 C41 1.400(6) .
C40 C57 1.542(6) .
C41 C42 1.392(6) .
C41 H41 0.9500 .
C42 C43 1.390(6) .
C42 C61 1.533(6) .
C43 C44 1.386(5) .
C43 H43 0.9500 .
C44 C51 1.511(6) .
C45 C50 1.405(6) .
C45 C46 1.422(6) .
C46 C47 1.375(6) .
C46 C65 1.539(6) .
C47 C48 1.408(6) .
C47 H47 0.9500 .
C48 C49 1.390(6) .
C48 C69 1.531(6) .
C49 C50 1.396(5) .
C49 H49 0.9500 .
C50 C52 1.512(5) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54B 1.500(13) .
C53 C54A 1.547(7) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C59 1.531(7) .
C57 C58 1.531(6) .
C57 C60 1.541(7) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C64 1.478(7) .
C61 C62 1.527(7) .
C61 C63 1.527(8) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C67 1.528(7) .
C65 C66 1.538(6) .
C65 C68 1.544(7) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C71 1.529(7) .
C69 C72 1.530(7) .
C69 C70 1.534(6) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.483(7) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.484(9) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.488(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C82 1.359(11) .
C77 C78 1.409(11) .
C77 C83 1.464(11) .
C78 C79 1.351(10) .
C78 H78 0.9500 .
C79 C80 1.424(14) .
C79 H79 0.9500 .
C80 C81 1.356(14) .
C80 H80 0.9500 .
C81 C82 1.362(17) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 C86 1.384(15) 7_556
C84 C85 1.385(13) .
C84 C87 1.489(16) .
C85 C86 1.389(13) .
C85 H85 0.9500 .
C86 C84 1.384(15) 7_556
C86 H86 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
