#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:29:41 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560205.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_1560205
loop_
_publ_author_name
'Zhong, Xia'
'Zhong, Ziwei'
'Wu, Zhikun'
'Ye, Zhen'
'Feng, Yuxiang'
'Dong, Shunxi'
'Liu, Xiaohua'
'Peng, Qian'
'Feng, Xiaoming'
_publ_section_title
;
 Chiral Lewis acid-bonded picolinaldehyde enables enantiodivergent
 carbonyl catalysis in the Mannich/condensation reaction of glycine ester
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4353
_journal_page_last               4360
_journal_paper_doi               10.1039/D0SC07052A
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety
'C31 H44 N4 O4 Yb, C4 H8 O, 3(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C38 H56 F9 N4 O16 S3 Yb'
_chemical_formula_weight         1265.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-20 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0690(11)
_cell_length_b                   24.5839(12)
_cell_length_c                   9.5501(4)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.42
_cell_volume                     5416.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            320140
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.636
_diffrn_reflns_theta_min         2.288
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.6163
_exptl_absorpt_correction_T_min  0.3526
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, EA, Hexane'
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.019(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         12456
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0251P)²+5.4420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                12275
_reflns_number_total             12456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07052a2.cif
_cod_data_source_block           zhx009
_cod_depositor_comments
'Adding full bibliography for 1560204--1560206.cif.'
_cod_database_code               1560205
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.737
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 0.73955(2) 0.60885(2) 0.57593(2) 0.02013(4) Uani 1 1 d . . . . .
O1 O 0.77907(11) 0.55581(10) 0.4143(3) 0.0203(5) Uani 1 1 d . . . . .
O2 O 0.70312(14) 0.52434(11) 0.6250(3) 0.0297(6) Uani 1 1 d . . . . .
O3 O 0.67700(11) 0.63126(10) 0.4158(3) 0.0215(5) Uani 1 1 d . . . . .
O4 O 0.79368(11) 0.66755(11) 0.4465(3) 0.0213(5) Uani 1 1 d . . . . .
N1 N 0.75631(15) 0.50822(12) 0.3582(3) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.68339(16) 0.43449(14) 0.6369(4) 0.0273(7) Uani 1 1 d D . . . .
H2N H 0.6895(18) 0.4036(12) 0.597(4) 0.019(10) Uiso 1 1 d D . . . .
N3 N 0.68650(13) 0.65271(13) 0.2831(3) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.82356(14) 0.70817(13) 0.2451(3) 0.0225(6) Uani 1 1 d D . . . .
H4N H 0.809(3) 0.728(2) 0.177(5) 0.060(19) Uiso 1 1 d D . . . .
C1 C 0.69645(17) 0.51802(16) 0.2984(4) 0.0233(8) Uani 1 1 d . . . . .
H1A H 0.671453 0.532202 0.374371 0.028 Uiso 1 1 calc R U . . .
H1B H 0.680233 0.482533 0.269042 0.028 Uiso 1 1 calc R U . . .
C2 C 0.69246(17) 0.55701(16) 0.1747(4) 0.0251(8) Uani 1 1 d . . . . .
H2A H 0.710855 0.539066 0.093195 0.030 Uiso 1 1 calc R U . . .
H2B H 0.650909 0.561722 0.151774 0.030 Uiso 1 1 calc R U . . .
C3 C 0.71905(16) 0.61340(16) 0.1889(4) 0.0231(7) Uani 1 1 d . . . . .
H3A H 0.758976 0.609355 0.225487 0.028 Uiso 1 1 calc R U . . .
H3B H 0.721939 0.629732 0.094425 0.028 Uiso 1 1 calc R U . . .
C11 C 0.79598(17) 0.48857(16) 0.2436(4) 0.0248(7) Uani 1 1 d . . . . .
H11A H 0.801617 0.518227 0.174762 0.030 Uiso 1 1 calc R U . . .
H11B H 0.777310 0.457760 0.194370 0.030 Uiso 1 1 calc R U . . .
C12 C 0.85431(18) 0.47056(15) 0.2975(4) 0.0245(8) Uani 1 1 d . . . . .
C13 C 0.90062(19) 0.46804(17) 0.2031(5) 0.0305(9) Uani 1 1 d . . . . .
H13A H 0.895176 0.478571 0.108345 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9543(2) 0.45020(19) 0.2480(5) 0.0374(10) Uani 1 1 d . . . . .
H14A H 0.985211 0.447057 0.182897 0.045 Uiso 1 1 calc R U . . .
C15 C 0.96327(19) 0.43692(19) 0.3865(5) 0.0376(10) Uani 1 1 d . . . . .
H15A H 1.000565 0.425721 0.417291 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9178(2) 0.43997(18) 0.4806(5) 0.0344(9) Uani 1 1 d . . . . .
H16A H 0.924047 0.431058 0.576204 0.041 Uiso 1 1 calc R U . . .
C17 C 0.86283(18) 0.45598(15) 0.4364(5) 0.0274(8) Uani 1 1 d . . . . .
C18 C 0.81358(19) 0.45866(17) 0.5402(4) 0.0277(8) Uani 1 1 d . . . . .
H18A H 0.819578 0.490234 0.602860 0.033 Uiso 1 1 calc R U . . .
H18B H 0.814000 0.425388 0.598536 0.033 Uiso 1 1 calc R U . . .
C19 C 0.75403(17) 0.46389(14) 0.4691(4) 0.0241(7) Uani 1 1 d . . . . .
H19A H 0.743601 0.428496 0.424085 0.029 Uiso 1 1 calc R U . . .
C20 C 0.71048(16) 0.47684(14) 0.5829(4) 0.0240(7) Uani 1 1 d . . . . .
C21 C 0.6433(2) 0.43547(18) 0.7595(5) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.6740(3) 0.4590(2) 0.8862(5) 0.0469(13) Uani 1 1 d . . . . .
H22A H 0.709590 0.438485 0.904124 0.070 Uiso 1 1 calc R U . . .
H22B H 0.648440 0.456642 0.967975 0.070 Uiso 1 1 calc R U . . .
H22C H 0.683637 0.497228 0.868293 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5891(2) 0.4691(2) 0.7216(6) 0.0485(13) Uani 1 1 d . . . . .
H23A H 0.600849 0.505960 0.694886 0.073 Uiso 1 1 calc R U . . .
H23B H 0.563189 0.470825 0.802704 0.073 Uiso 1 1 calc R U . . .
H23C H 0.568925 0.451785 0.643060 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6259(3) 0.3766(2) 0.7846(6) 0.0526(15) Uani 1 1 d . . . . .
H24A H 0.660461 0.354982 0.806104 0.079 Uiso 1 1 calc R U . . .
H24B H 0.607174 0.362090 0.700383 0.079 Uiso 1 1 calc R U . . .
H24C H 0.598791 0.374772 0.863493 0.079 Uiso 1 1 calc R U . . .
C31 C 0.62794(16) 0.66595(17) 0.2213(4) 0.0251(8) Uani 1 1 d . . . . .
H31A H 0.632608 0.673561 0.120138 0.030 Uiso 1 1 calc R U . . .
H31B H 0.602383 0.633812 0.230821 0.030 Uiso 1 1 calc R U . . .
C32 C 0.59943(16) 0.71378(16) 0.2897(4) 0.0236(7) Uani 1 1 d . . . . .
C33 C 0.54013(17) 0.72118(18) 0.2663(5) 0.0311(9) Uani 1 1 d . . . . .
H33A H 0.519319 0.695553 0.211417 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5115(2) 0.7657(2) 0.3228(6) 0.0412(11) Uani 1 1 d . . . . .
H34A H 0.471204 0.770495 0.305990 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5413(2) 0.80282(18) 0.4031(6) 0.0404(11) Uani 1 1 d . . . . .
H35A H 0.521539 0.833068 0.442647 0.048 Uiso 1 1 calc R U . . .
C36 C 0.60003(19) 0.79592(16) 0.4260(6) 0.0342(9) Uani 1 1 d . . . . .
H36A H 0.620544 0.821696 0.481156 0.041 Uiso 1 1 calc R U . . .
C37 C 0.62950(17) 0.75158(16) 0.3692(4) 0.0252(8) Uani 1 1 d . . . . .
C38 C 0.69363(17) 0.74388(15) 0.3972(4) 0.0250(8) Uani 1 1 d . . . . .
H38A H 0.698918 0.729313 0.492977 0.030 Uiso 1 1 calc R U . . .
H38B H 0.713314 0.779611 0.392368 0.030 Uiso 1 1 calc R U . . .
C39 C 0.72151(16) 0.70537(15) 0.2929(4) 0.0214(7) Uani 1 1 d . . . . .
H39A H 0.721726 0.723191 0.198759 0.026 Uiso 1 1 calc R U . . .
C40 C 0.78366(17) 0.69222(15) 0.3337(4) 0.0217(7) Uani 1 1 d . . . . .
C41 C 0.88782(16) 0.69879(17) 0.2583(4) 0.0260(8) Uani 1 1 d . . . . .
C42 C 0.91379(19) 0.7225(2) 0.1236(5) 0.0371(10) Uani 1 1 d . . . . .
H42A H 0.904936 0.761411 0.118261 0.056 Uiso 1 1 calc R U . . .
H42B H 0.897125 0.703840 0.042354 0.056 Uiso 1 1 calc R U . . .
H42C H 0.955918 0.717325 0.124248 0.056 Uiso 1 1 calc R U . . .
C43 C 0.9099(2) 0.7285(2) 0.3863(5) 0.0373(10) Uani 1 1 d . . . . .
H43A H 0.899516 0.767105 0.379675 0.056 Uiso 1 1 calc R U . . .
H43B H 0.952157 0.724961 0.391579 0.056 Uiso 1 1 calc R U . . .
H43C H 0.892347 0.712814 0.470502 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8996(2) 0.63785(19) 0.2663(5) 0.0355(10) Uani 1 1 d . . . . .
H44A H 0.880653 0.619564 0.187353 0.053 Uiso 1 1 calc R U . . .
H44B H 0.884129 0.623458 0.354414 0.053 Uiso 1 1 calc R U . . .
H44C H 0.941437 0.631354 0.262194 0.053 Uiso 1 1 calc R U . . .
S1S S 0.81688(5) 0.83098(4) 0.67393(11) 0.0301(2) Uani 1 1 d . . . . .
S2S S 0.62498(5) 0.63779(4) 0.82529(10) 0.0270(2) Uani 1 1 d . . . . .
S3S S 0.83664(5) 0.56786(6) 0.85557(12) 0.0375(3) Uani 1 1 d . . . . .
O1S O 0.80369(15) 0.83506(13) 0.5269(3) 0.0358(7) Uani 1 1 d . . . . .
O2S O 0.82355(17) 0.77600(13) 0.7252(4) 0.0431(8) Uani 1 1 d . . . . .
O3S O 0.78416(16) 0.86693(15) 0.7625(4) 0.0453(8) Uani 1 1 d . . . . .
O4S O 0.65547(13) 0.61677(14) 0.7037(3) 0.0343(7) Uani 1 1 d . . . . .
O5S O 0.60453(17) 0.59726(13) 0.9186(4) 0.0452(8) Uani 1 1 d . . . . .
O6S O 0.65384(17) 0.68333(15) 0.8885(3) 0.0450(9) Uani 1 1 d . . . . .
O7S O 0.81024(16) 0.58130(14) 0.7215(3) 0.0386(7) Uani 1 1 d . . . . .
O8S O 0.8375(3) 0.5106(2) 0.8813(6) 0.094(2) Uani 1 1 d . . . . .
O9S O 0.81888(18) 0.6000(3) 0.9683(4) 0.0759(16) Uani 1 1 d . . . . .
O10S O 0.74926(14) 0.68720(12) 0.7085(3) 0.0324(7) Uani 1 1 d D . . . .
H1SO H 0.724(2) 0.693(2) 0.765(5) 0.049 Uiso 1 1 d D U . . .
H2SO H 0.7807(17) 0.704(2) 0.707(7) 0.049 Uiso 1 1 d D U . . .
O11S O 0.6806(3) 0.8247(3) 0.0194(7) 0.104(2) Uani 1 1 d D . . . .
O12S O 0.77865(19) 0.7644(2) 0.0104(5) 0.0613(12) Uani 1 1 d D . . . .
H3SO H 0.750(2) 0.785(3) 0.020(9) 0.092 Uiso 1 1 d D U . . .
H4SO H 0.802(3) 0.773(3) -0.054(4) 0.092 Uiso 1 1 d D U . . .
F1S F 0.92665(13) 0.83274(13) 0.6012(4) 0.0535(8) Uani 1 1 d . . . . .
F2S F 0.91118(16) 0.85483(16) 0.8144(4) 0.0628(10) Uani 1 1 d . . . . .
F3S F 0.89053(14) 0.91039(12) 0.6482(4) 0.0549(9) Uani 1 1 d . . . . .
F4S F 0.5251(2) 0.6847(2) 0.8471(7) 0.1075(19) Uani 1 1 d . . . . .
F5S F 0.53087(18) 0.6279(3) 0.6755(6) 0.1026(18) Uani 1 1 d . . . . .
F6S F 0.5718(2) 0.7056(2) 0.6609(6) 0.1017(18) Uani 1 1 d . . . . .
F7S F 0.9322(2) 0.5557(3) 0.7199(6) 0.128(3) Uani 1 1 d . . . . .
F8S F 0.94323(16) 0.5740(3) 0.9381(6) 0.113(2) Uani 1 1 d . . . . .
F9S F 0.9185(3) 0.6344(3) 0.7940(7) 0.136(3) Uani 1 1 d . . . . .
C1S C 0.8905(2) 0.8582(2) 0.6851(6) 0.0377(10) Uani 1 1 d . . . . .
C2S C 0.5590(3) 0.6653(3) 0.7464(8) 0.0626(17) Uani 1 1 d . . . . .
C3S C 0.9123(3) 0.5836(4) 0.8239(7) 0.0651(19) Uani 1 1 d . . . . .
C4SA C 0.6522(8) 0.8243(8) -0.1164(18) 0.064(5) Uani 0.49(4) 1 d D . P A 1
H4SA H 0.663225 0.791962 -0.172391 0.077 Uiso 0.49(4) 1 calc R U P A 1
H4SB H 0.660514 0.857721 -0.170535 0.077 Uiso 0.49(4) 1 calc R U P A 1
C5SA C 0.5883(7) 0.8217(10) -0.068(3) 0.079(6) Uani 0.49(4) 1 d D . P A 1
H5SA H 0.561856 0.835677 -0.141438 0.095 Uiso 0.49(4) 1 calc R U P A 1
H5SB H 0.576858 0.784081 -0.043596 0.095 Uiso 0.49(4) 1 calc R U P A 1
C6SA C 0.5878(8) 0.8566(11) 0.054(3) 0.074(6) Uani 0.49(4) 1 d D . P A 1
H6SA H 0.565638 0.839412 0.131400 0.089 Uiso 0.49(4) 1 calc R U P A 1
H6SB H 0.569645 0.892090 0.031969 0.089 Uiso 0.49(4) 1 calc R U P A 1
C7SA C 0.6523(10) 0.8646(9) 0.098(3) 0.070(6) Uani 0.49(4) 1 d D . P A 1
H7SA H 0.666251 0.901452 0.072736 0.084 Uiso 0.49(4) 1 calc R U P A 1
H7SB H 0.657735 0.858712 0.199308 0.084 Uiso 0.49(4) 1 calc R U P A 1
C4SB C 0.6342(10) 0.8178(9) -0.080(3) 0.075(5) Uani 0.51(4) 1 d D . P A 2
H4SC H 0.641642 0.839680 -0.164955 0.090 Uiso 0.51(4) 1 calc R U P A 2
H4SD H 0.630754 0.779101 -0.107285 0.090 Uiso 0.51(4) 1 calc R U P A 2
C5SB C 0.5823(6) 0.8356(9) -0.013(3) 0.072(6) Uani 0.51(4) 1 d D . P A 2
H5SC H 0.561980 0.804545 0.031158 0.086 Uiso 0.51(4) 1 calc R U P A 2
H5SD H 0.555928 0.852895 -0.081379 0.086 Uiso 0.51(4) 1 calc R U P A 2
C6SB C 0.6007(8) 0.8762(8) 0.097(2) 0.065(5) Uani 0.51(4) 1 d D . P A 2
H6SC H 0.581907 0.868378 0.188071 0.078 Uiso 0.51(4) 1 calc R U P A 2
H6SD H 0.590799 0.913777 0.068180 0.078 Uiso 0.51(4) 1 calc R U P A 2
C7SB C 0.6673(10) 0.8684(11) 0.106(3) 0.081(7) Uani 0.51(4) 1 d D . P A 2
H7SC H 0.687589 0.901694 0.074557 0.097 Uiso 0.51(4) 1 calc R U P A 2
H7SD H 0.679040 0.860587 0.203961 0.097 Uiso 0.51(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Yb O1 86.10(10) . . ?
O3 Yb O7S 173.37(12) . . ?
O1 Yb O7S 87.43(11) . . ?
O3 Yb O4 79.70(9) . . ?
O1 Yb O4 76.64(9) . . ?
O7S Yb O4 97.42(11) . . ?
O3 Yb O2 97.49(11) . . ?
O1 Yb O2 76.10(10) . . ?
O7S Yb O2 82.31(12) . . ?
O4 Yb O2 152.72(10) . . ?
O3 Yb O4S 78.00(11) . . ?
O1 Yb O4S 140.01(10) . . ?
O7S Yb O4S 108.01(13) . . ?
O4 Yb O4S 134.26(11) . . ?
O2 Yb O4S 70.04(11) . . ?
O3 Yb O10S 103.78(10) . . ?
O1 Yb O10S 146.12(10) . . ?
O7S Yb O10S 80.93(12) . . ?
O4 Yb O10S 73.52(10) . . ?
O2 Yb O10S 132.70(10) . . ?
O4S Yb O10S 73.80(11) . . ?
N1 O1 Yb 127.5(2) . . ?
C20 O2 Yb 137.2(3) . . ?
N3 O3 Yb 129.3(2) . . ?
C40 O4 Yb 132.1(2) . . ?
O1 N1 C11 108.7(3) . . ?
O1 N1 C1 110.9(3) . . ?
C11 N1 C1 109.4(3) . . ?
O1 N1 C19 110.3(3) . . ?
C11 N1 C19 107.3(3) . . ?
C1 N1 C19 110.2(3) . . ?
C20 N2 C21 126.0(3) . . ?
O3 N3 C31 107.3(3) . . ?
O3 N3 C3 112.1(3) . . ?
C31 N3 C3 110.4(3) . . ?
O3 N3 C39 110.4(3) . . ?
C31 N3 C39 108.3(3) . . ?
C3 N3 C39 108.3(3) . . ?
C40 N4 C41 126.3(3) . . ?
N1 C1 C2 116.6(3) . . ?
C3 C2 C1 118.6(3) . . ?
N3 C3 C2 115.7(3) . . ?
N1 C11 C12 112.9(3) . . ?
C17 C12 C13 119.7(4) . . ?
C17 C12 C11 121.9(4) . . ?
C13 C12 C11 118.3(4) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 120.5(4) . . ?
C14 C15 C16 119.7(4) . . ?
C15 C16 C17 120.6(4) . . ?
C12 C17 C16 119.4(4) . . ?
C12 C17 C18 120.6(4) . . ?
C16 C17 C18 119.9(4) . . ?
C17 C18 C19 112.8(3) . . ?
C20 C19 N1 111.9(3) . . ?
C20 C19 C18 107.1(3) . . ?
N1 C19 C18 109.7(3) . . ?
O2 C20 N2 123.2(4) . . ?
O2 C20 C19 121.3(3) . . ?
N2 C20 C19 115.4(3) . . ?
N2 C21 C22 110.1(4) . . ?
N2 C21 C24 105.8(4) . . ?
C22 C21 C24 111.2(4) . . ?
N2 C21 C23 109.1(4) . . ?
C22 C21 C23 111.1(4) . . ?
C24 C21 C23 109.4(4) . . ?
C32 C31 N3 113.1(3) . . ?
C37 C32 C33 119.3(4) . . ?
C37 C32 C31 123.1(3) . . ?
C33 C32 C31 117.5(4) . . ?
C34 C33 C32 120.5(4) . . ?
C35 C34 C33 120.1(4) . . ?
C34 C35 C36 119.7(4) . . ?
C35 C36 C37 120.8(4) . . ?
C32 C37 C36 119.6(4) . . ?
C32 C37 C38 120.1(3) . . ?
C36 C37 C38 120.3(4) . . ?
C37 C38 C39 112.1(3) . . ?
C38 C39 C40 111.4(3) . . ?
C38 C39 N3 110.1(3) . . ?
C40 C39 N3 109.5(3) . . ?
O4 C40 N4 124.6(4) . . ?
O4 C40 C39 119.7(3) . . ?
N4 C40 C39 115.7(3) . . ?
N4 C41 C43 109.0(3) . . ?
N4 C41 C44 109.2(3) . . ?
C43 C41 C44 112.0(4) . . ?
N4 C41 C42 104.8(3) . . ?
C43 C41 C42 111.2(4) . . ?
C44 C41 C42 110.2(4) . . ?
O3S S1S O1S 114.8(2) . . ?
O3S S1S O2S 115.6(2) . . ?
O1S S1S O2S 114.7(2) . . ?
O3S S1S C1S 103.2(2) . . ?
O1S S1S C1S 103.2(2) . . ?
O2S S1S C1S 102.9(2) . . ?
O5S S2S O6S 116.0(2) . . ?
O5S S2S O4S 114.4(2) . . ?
O6S S2S O4S 112.9(2) . . ?
O5S S2S C2S 104.0(3) . . ?
O6S S2S C2S 105.7(3) . . ?
O4S S2S C2S 101.8(3) . . ?
O9S S3S O8S 115.4(4) . . ?
O9S S3S O7S 115.3(3) . . ?
O8S S3S O7S 112.4(3) . . ?
O9S S3S C3S 106.9(3) . . ?
O8S S3S C3S 103.0(4) . . ?
O7S S3S C3S 102.0(3) . . ?
S2S O4S Yb 149.6(2) . . ?
S3S O7S Yb 156.3(2) . . ?
C7SB O11S C4SB 108.6(13) . . ?
C7SA O11S C4SA 105.8(12) . . ?
F1S C1S F2S 108.1(4) . . ?
F1S C1S F3S 107.2(5) . . ?
F2S C1S F3S 107.8(4) . . ?
F1S C1S S1S 112.3(3) . . ?
F2S C1S S1S 111.5(4) . . ?
F3S C1S S1S 109.7(3) . . ?
F5S C2S F6S 108.5(7) . . ?
F5S C2S F4S 109.5(6) . . ?
F6S C2S F4S 108.0(6) . . ?
F5S C2S S2S 111.4(5) . . ?
F6S C2S S2S 110.3(5) . . ?
F4S C2S S2S 108.9(5) . . ?
F9S C3S F7S 107.8(7) . . ?
F9S C3S F8S 107.2(7) . . ?
F7S C3S F8S 110.3(7) . . ?
F9S C3S S3S 110.5(6) . . ?
F7S C3S S3S 110.8(5) . . ?
F8S C3S S3S 110.0(5) . . ?
O11S C4SA C5SA 99.4(11) . . ?
C6SA C5SA C4SA 103.0(12) . . ?
C5SA C6SA C7SA 106.3(10) . . ?
O11S C7SA C6SA 102.5(13) . . ?
C5SB C4SB O11S 107.0(13) . . ?
C4SB C5SB C6SB 106.3(11) . . ?
C5SB C6SB C7SB 103.7(10) . . ?
O11S C7SB C6SB 106.3(12) . . ?
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
Yb O3 2.174(3) . ?
Yb O1 2.217(3) . ?
Yb O7S 2.247(3) . ?
Yb O4 2.274(3) . ?
Yb O2 2.290(3) . ?
Yb O4S 2.300(3) . ?
Yb O10S 2.316(3) . ?
O1 N1 1.390(4) . ?
O2 C20 1.247(4) . ?
O3 N3 1.390(4) . ?
O4 C40 1.258(5) . ?
N1 C11 1.506(5) . ?
N1 C1 1.513(5) . ?
N1 C19 1.521(5) . ?
N2 C20 1.319(5) . ?
N2 C21 1.491(5) . ?
N3 C31 1.510(5) . ?
N3 C3 1.519(5) . ?
N3 C39 1.529(5) . ?
N4 C40 1.310(5) . ?
N4 C41 1.505(5) . ?
C1 C2 1.524(6) . ?
C2 C3 1.522(6) . ?
C11 C12 1.507(5) . ?
C12 C17 1.388(6) . ?
C12 C13 1.399(6) . ?
C13 C14 1.381(6) . ?
C14 C15 1.378(7) . ?
C15 C16 1.384(7) . ?
C16 C17 1.392(6) . ?
C17 C18 1.509(6) . ?
C18 C19 1.537(6) . ?
C19 C20 1.513(5) . ?
C21 C22 1.516(7) . ?
C21 C24 1.521(6) . ?
C21 C23 1.542(7) . ?
C31 C32 1.497(5) . ?
C32 C37 1.386(6) . ?
C32 C33 1.398(5) . ?
C33 C34 1.387(6) . ?
C34 C35 1.377(7) . ?
C35 C36 1.384(6) . ?
C36 C37 1.395(6) . ?
C37 C38 1.515(5) . ?
C38 C39 1.517(5) . ?
C39 C40 1.521(5) . ?
C41 C43 1.513(6) . ?
C41 C44 1.524(6) . ?
C41 C42 1.534(6) . ?
S1S O3S 1.437(4) . ?
S1S O1S 1.440(3) . ?
S1S O2S 1.446(3) . ?
S1S C1S 1.828(5) . ?
S2S O5S 1.417(3) . ?
S2S O6S 1.436(4) . ?
S2S O4S 1.452(3) . ?
S2S C2S 1.828(6) . ?
S3S O9S 1.397(5) . ?
S3S O8S 1.428(5) . ?
S3S O7S 1.456(3) . ?
S3S C3S 1.815(6) . ?
O11S C7SB 1.393(16) . ?
O11S C7SA 1.395(16) . ?
O11S C4SB 1.440(15) . ?
O11S C4SA 1.453(16) . ?
F1S C1S 1.315(6) . ?
F2S C1S 1.326(6) . ?
F3S C1S 1.332(6) . ?
F4S C2S 1.328(8) . ?
F5S C2S 1.313(9) . ?
F6S C2S 1.318(8) . ?
F7S C3S 1.291(8) . ?
F8S C3S 1.324(8) . ?
F9S C3S 1.287(10) . ?
C4SA C5SA 1.548(18) . ?
C5SA C6SA 1.45(3) . ?
C6SA C7SA 1.56(2) . ?
C4SB C5SB 1.43(2) . ?
C5SB C6SB 1.51(2) . ?
C6SB C7SB 1.55(2) . ?
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
Yb O1 N1 C11 175.5(2) . . . . ?
Yb O1 N1 C1 55.2(3) . . . . ?
Yb O1 N1 C19 -67.1(3) . . . . ?
Yb O3 N3 C31 -174.4(2) . . . . ?
Yb O3 N3 C3 64.3(3) . . . . ?
Yb O3 N3 C39 -56.5(4) . . . . ?
O1 N1 C1 C2 64.0(4) . . . . ?
C11 N1 C1 C2 -55.9(4) . . . . ?
C19 N1 C1 C2 -173.6(3) . . . . ?
N1 C1 C2 C3 -53.2(5) . . . . ?
O3 N3 C3 C2 54.0(4) . . . . ?
C31 N3 C3 C2 -65.5(4) . . . . ?
C39 N3 C3 C2 176.1(3) . . . . ?
C1 C2 C3 N3 -72.6(4) . . . . ?
O1 N1 C11 C12 66.6(4) . . . . ?
C1 N1 C11 C12 -172.2(3) . . . . ?
C19 N1 C11 C12 -52.7(4) . . . . ?
N1 C11 C12 C17 20.9(5) . . . . ?
N1 C11 C12 C13 -159.9(3) . . . . ?
C17 C12 C13 C14 1.1(6) . . . . ?
C11 C12 C13 C14 -178.1(4) . . . . ?
C12 C13 C14 C15 -2.7(7) . . . . ?
C13 C14 C15 C16 1.9(7) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C13 C12 C17 C16 1.2(6) . . . . ?
C11 C12 C17 C16 -179.6(4) . . . . ?
C13 C12 C17 C18 179.7(4) . . . . ?
C11 C12 C17 C18 -1.1(6) . . . . ?
C15 C16 C17 C12 -2.0(6) . . . . ?
C15 C16 C17 C18 179.5(4) . . . . ?
C12 C17 C18 C19 14.9(5) . . . . ?
C16 C17 C18 C19 -166.6(4) . . . . ?
O1 N1 C19 C20 67.5(4) . . . . ?
C11 N1 C19 C20 -174.2(3) . . . . ?
C1 N1 C19 C20 -55.2(4) . . . . ?
O1 N1 C19 C18 -51.1(4) . . . . ?
C11 N1 C19 C18 67.2(4) . . . . ?
C1 N1 C19 C18 -173.9(3) . . . . ?
C17 C18 C19 C20 -169.5(3) . . . . ?
C17 C18 C19 N1 -47.9(4) . . . . ?
Yb O2 C20 N2 177.5(3) . . . . ?
Yb O2 C20 C19 0.5(7) . . . . ?
C21 N2 C20 O2 -3.9(7) . . . . ?
C21 N2 C20 C19 173.2(4) . . . . ?
N1 C19 C20 O2 -36.9(5) . . . . ?
C18 C19 C20 O2 83.3(4) . . . . ?
N1 C19 C20 N2 146.0(4) . . . . ?
C18 C19 C20 N2 -93.9(4) . . . . ?
C20 N2 C21 C22 -57.2(6) . . . . ?
C20 N2 C21 C24 -177.4(5) . . . . ?
C20 N2 C21 C23 65.0(6) . . . . ?
O3 N3 C31 C32 71.0(4) . . . . ?
C3 N3 C31 C32 -166.5(3) . . . . ?
C39 N3 C31 C32 -48.2(4) . . . . ?
N3 C31 C32 C37 18.5(5) . . . . ?
N3 C31 C32 C33 -164.2(4) . . . . ?
C37 C32 C33 C34 -0.4(6) . . . . ?
C31 C32 C33 C34 -177.9(4) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 C37 -0.3(8) . . . . ?
C33 C32 C37 C36 0.9(6) . . . . ?
C31 C32 C37 C36 178.1(4) . . . . ?
C33 C32 C37 C38 179.2(4) . . . . ?
C31 C32 C37 C38 -3.5(6) . . . . ?
C35 C36 C37 C32 -0.5(7) . . . . ?
C35 C36 C37 C38 -178.9(4) . . . . ?
C32 C37 C38 C39 19.8(5) . . . . ?
C36 C37 C38 C39 -161.9(4) . . . . ?
C37 C38 C39 C40 -172.5(3) . . . . ?
C37 C38 C39 N3 -50.8(4) . . . . ?
O3 N3 C39 C38 -51.4(4) . . . . ?
C31 N3 C39 C38 65.8(4) . . . . ?
C3 N3 C39 C38 -174.5(3) . . . . ?
O3 N3 C39 C40 71.4(4) . . . . ?
C31 N3 C39 C40 -171.4(3) . . . . ?
C3 N3 C39 C40 -51.7(4) . . . . ?
Yb O4 C40 N4 -153.4(3) . . . . ?
Yb O4 C40 C39 26.7(5) . . . . ?
C41 N4 C40 O4 2.0(6) . . . . ?
C41 N4 C40 C39 -178.0(3) . . . . ?
C38 C39 C40 O4 63.3(4) . . . . ?
N3 C39 C40 O4 -58.8(4) . . . . ?
C38 C39 C40 N4 -116.7(4) . . . . ?
N3 C39 C40 N4 121.2(3) . . . . ?
C40 N4 C41 C43 -64.1(5) . . . . ?
C40 N4 C41 C44 58.6(5) . . . . ?
C40 N4 C41 C42 176.7(4) . . . . ?
O5S S2S O4S Yb -115.5(4) . . . . ?
O6S S2S O4S Yb 20.1(5) . . . . ?
C2S S2S O4S Yb 133.0(5) . . . . ?
O9S S3S O7S Yb -34.9(7) . . . . ?
O8S S3S O7S Yb 100.0(6) . . . . ?
C3S S3S O7S Yb -150.3(6) . . . . ?
O3S S1S C1S F1S -175.1(4) . . . . ?
O1S S1S C1S F1S -55.2(4) . . . . ?
O2S S1S C1S F1S 64.4(4) . . . . ?
O3S S1S C1S F2S 63.5(4) . . . . ?
O1S S1S C1S F2S -176.7(4) . . . . ?
O2S S1S C1S F2S -57.1(4) . . . . ?
O3S S1S C1S F3S -55.9(4) . . . . ?
O1S S1S C1S F3S 64.0(4) . . . . ?
O2S S1S C1S F3S -176.5(4) . . . . ?
O5S S2S C2S F5S -62.2(5) . . . . ?
O6S S2S C2S F5S 175.1(5) . . . . ?
O4S S2S C2S F5S 57.0(5) . . . . ?
O5S S2S C2S F6S 177.2(5) . . . . ?
O6S S2S C2S F6S 54.5(6) . . . . ?
O4S S2S C2S F6S -63.6(6) . . . . ?
O5S S2S C2S F4S 58.7(6) . . . . ?
O6S S2S C2S F4S -63.9(6) . . . . ?
O4S S2S C2S F4S 177.9(5) . . . . ?
O9S S3S C3S F9S -60.1(6) . . . . ?
O8S S3S C3S F9S 177.9(6) . . . . ?
O7S S3S C3S F9S 61.2(6) . . . . ?
O9S S3S C3S F7S -179.6(6) . . . . ?
O8S S3S C3S F7S 58.4(7) . . . . ?
O7S S3S C3S F7S -58.2(7) . . . . ?
O9S S3S C3S F8S 58.1(7) . . . . ?
O8S S3S C3S F8S -63.9(7) . . . . ?
O7S S3S C3S F8S 179.5(6) . . . . ?
C7SA O11S C4SA C5SA -49.0(16) . . . . ?
O11S C4SA C5SA C6SA 38.0(15) . . . . ?
C4SA C5SA C6SA C7SA -16(2) . . . . ?
C4SA O11S C7SA C6SA 39.3(19) . . . . ?
C5SA C6SA C7SA O11S -13(2) . . . . ?
C7SB O11S C4SB C5SB -30(3) . . . . ?
O11S C4SB C5SB C6SB 26(2) . . . . ?
C4SB C5SB C6SB C7SB -13(2) . . . . ?
C4SB O11S C7SB C6SB 21(3) . . . . ?
C5SB C6SB C7SB O11S -5(2) . . . . ?
