# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2006553'
loop_
_audit_author_name
_audit_author_address
'Ana M Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H33 N4 O3 Yb, 2(C H4 O)'
_chemical_formula_sum            'C29 H41 N4 O5 Yb'
_chemical_formula_weight         698.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   20.7775(19)
_cell_length_b                   14.5382(13)
_cell_length_c                   19.7229(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5957.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1962
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      20.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.182
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_T_max  0.8372
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            187658
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         28.309
_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             14817
_reflns_number_gt                13273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGx 2018/3 (Farrugia, 2012)'
_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)+(0.0264P)²+9.7779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14817
_refine_ls_number_parameters     714
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.38771(2) 0.61550(2) 0.51314(2) 0.02123(6) Uani 1 1 d . . . . .
N11 N 0.4988(2) 0.5735(3) 0.4738(2) 0.0214(10) Uani 1 1 d . . . . .
N12 N 0.4346(3) 0.7345(4) 0.4334(3) 0.0256(12) Uani 1 1 d . . . . .
H12 H 0.451875 0.774590 0.465956 0.038 Uiso 1 1 d R U . E .
N13 N 0.3081(3) 0.7372(3) 0.4843(4) 0.0304(11) Uani 1 1 d . . . . .
H13A H 0.280433 0.708273 0.457351 0.046 Uiso 1 1 d R U . A 3
N14 N 0.2951(3) 0.6170(4) 0.5962(3) 0.0307(12) Uani 1 1 d . . . B 3
H14A H 0.309438 0.641382 0.632310 0.046 Uiso 1 1 d R U . B 3
O11 O 0.4440(2) 0.6884(3) 0.5879(2) 0.0261(10) Uani 1 1 d . . . C 3
O12 O 0.3619(2) 0.5475(3) 0.4200(2) 0.0269(10) Uani 1 1 d . . . D 3
O13 O 0.3928(2) 0.4838(3) 0.5647(2) 0.0251(9) Uani 1 1 d . . . B 3
C100 C 0.5064(3) 0.7067(5) 0.5974(3) 0.0255(13) Uani 1 1 d . . . C 3
C101 C 0.5241(4) 0.7878(5) 0.6315(3) 0.0301(14) Uani 1 1 d . . . C 3
H101 H 0.491778 0.828100 0.648016 0.036 Uiso 1 1 calc R U . C 3
C102 C 0.5894(4) 0.8095(6) 0.6413(3) 0.0366(17) Uani 1 1 d . . . C 3
H102 H 0.600982 0.865003 0.663625 0.044 Uiso 1 1 calc R U . C 3
C103 C 0.6364(4) 0.7507(6) 0.6185(3) 0.0387(18) Uani 1 1 d . . . C 3
H103 H 0.680477 0.764317 0.626365 0.046 Uiso 1 1 calc R U . C 3
C104 C 0.6192(3) 0.6710(6) 0.5840(3) 0.0357(17) Uani 1 1 d . . . C 3
H104 H 0.652075 0.631967 0.567003 0.043 Uiso 1 1 calc R U . C 3
C105 C 0.5545(3) 0.6467(5) 0.5735(3) 0.0256(13) Uani 1 1 d . . . C 3
C106 C 0.5377(3) 0.5600(4) 0.5371(3) 0.0238(12) Uani 1 1 d . . . C 3
H10A H 0.513309 0.519675 0.568295 0.029 Uiso 1 1 calc R U . C 3
H10B H 0.578067 0.527608 0.525021 0.029 Uiso 1 1 calc R U . C 3
C107 C 0.4912(3) 0.4819(4) 0.4408(3) 0.0233(13) Uani 1 1 d . . . D 3
H10C H 0.466383 0.441457 0.471568 0.028 Uiso 1 1 calc R U . D 3
H10D H 0.534351 0.454195 0.434906 0.028 Uiso 1 1 calc R U . D 3
C108 C 0.4578(3) 0.4841(4) 0.3726(3) 0.0234(13) Uani 1 1 d . . . D 3
C109 C 0.4898(3) 0.4525(4) 0.3152(3) 0.0269(14) Uani 1 1 d . . . D 3
H109 H 0.533494 0.433848 0.319468 0.032 Uiso 1 1 calc R U . D 3
C110 C 0.4608(4) 0.4469(5) 0.2523(4) 0.0317(15) Uani 1 1 d . . . D 3
H110 H 0.483745 0.424950 0.213890 0.038 Uiso 1 1 calc R U . D 3
C111 C 0.3967(4) 0.4746(5) 0.2468(3) 0.0315(15) Uani 1 1 d . . . D 3
H111 H 0.375419 0.470089 0.204307 0.038 Uiso 1 1 calc R U . D 3
C112 C 0.3641(3) 0.5083(4) 0.3019(3) 0.0282(14) Uani 1 1 d . . . D 3
H112 H 0.320909 0.528373 0.296583 0.034 Uiso 1 1 calc R U . D 3
C113 C 0.3934(3) 0.5137(5) 0.3664(4) 0.0256(14) Uani 1 1 d . . . D 3
C114 C 0.5311(3) 0.6400(4) 0.4271(3) 0.0240(13) Uani 1 1 d . . . E 3
H11A H 0.558896 0.605661 0.395175 0.029 Uiso 1 1 calc R U . E 3
H11B H 0.558967 0.681552 0.453940 0.029 Uiso 1 1 calc R U . E 3
C115 C 0.4835(3) 0.6971(4) 0.3871(3) 0.0241(13) Uani 1 1 d . . . E 3
H11C H 0.506218 0.748045 0.364006 0.029 Uiso 1 1 calc R U . E 3
H11D H 0.462572 0.658426 0.352186 0.029 Uiso 1 1 calc R U . E 3
C116 C 0.3840(4) 0.7848(5) 0.3974(4) 0.0319(16) Uani 1 1 d . . . F 3
H11E H 0.363254 0.744079 0.363624 0.038 Uiso 1 1 calc R U . F 3
H11F H 0.402833 0.838005 0.373192 0.038 Uiso 1 1 calc R U . F 3
C117 C 0.3347(4) 0.8176(5) 0.4483(4) 0.0352(16) Uani 1 1 d . . . F 3
H11G H 0.355198 0.860066 0.481133 0.042 Uiso 1 1 calc R U . F 3
H11H H 0.299821 0.851171 0.424773 0.042 Uiso 1 1 calc R U . F 3
C118 C 0.2710(4) 0.7650(5) 0.5438(4) 0.0337(16) Uani 1 1 d . . . B 3
H11I H 0.236296 0.807832 0.530233 0.040 Uiso 1 1 calc R U . B 3
H11J H 0.299342 0.796987 0.576560 0.040 Uiso 1 1 calc R U . B 3
C119 C 0.2426(3) 0.6812(5) 0.5761(4) 0.0365(17) Uani 1 1 d . . . B 3
H11K H 0.217345 0.699157 0.616562 0.044 Uiso 1 1 calc R U . B 3
H11L H 0.213264 0.650347 0.543743 0.044 Uiso 1 1 calc R U . B 3
C120 C 0.2690(3) 0.5241(5) 0.6147(4) 0.0323(15) Uani 1 1 d . . . B 3
H12A H 0.229350 0.532065 0.641864 0.039 Uiso 1 1 calc R U . B 3
H12B H 0.257373 0.490674 0.572704 0.039 Uiso 1 1 calc R U . B 3
C121 C 0.3159(3) 0.4685(4) 0.6538(3) 0.0252(14) Uani 1 1 d . . . B 3
C122 C 0.3013(4) 0.4331(5) 0.7174(4) 0.0351(16) Uani 1 1 d . . . B 3
H122 H 0.259867 0.444177 0.735941 0.042 Uiso 1 1 calc R U . B 3
C123 C 0.3451(4) 0.3821(5) 0.7547(4) 0.0371(16) Uani 1 1 d . . . B 3
H123 H 0.333712 0.357550 0.797662 0.045 Uiso 1 1 calc R U . B 3
C124 C 0.4059(4) 0.3678(5) 0.7278(3) 0.0316(15) Uani 1 1 d . . . B 3
H124 H 0.436686 0.333929 0.753183 0.038 Uiso 1 1 calc R U . B 3
C125 C 0.4224(3) 0.4018(4) 0.6651(3) 0.0268(14) Uani 1 1 d . . . B 3
H125 H 0.464364 0.390820 0.647786 0.032 Uiso 1 1 calc R U . B 3
C126 C 0.3780(3) 0.4529(4) 0.6259(3) 0.0217(12) Uani 1 1 d . . . B 3
Yb2 Yb 0.40590(2) 0.11678(2) 0.48453(2) 0.01742(5) Uani 1 1 d . . . G 3
N21 N 0.4105(2) 0.0751(3) 0.6091(3) 0.0196(10) Uani 1 1 d . . . G 3
N22 N 0.3514(3) 0.2357(4) 0.5577(3) 0.0210(11) Uani 1 1 d . . . G 3
H22 H 0.384743 0.270299 0.565885 0.033 Uiso 1 1 d R U . G 3
N23 N 0.3524(3) 0.2386(4) 0.4150(3) 0.0267(12) Uani 1 1 d . . . G 3
H23A H 0.317931 0.208994 0.394651 0.040 Uiso 1 1 d R U . G 3
N24 N 0.4509(3) 0.1214(4) 0.3649(2) 0.0237(11) Uani 1 1 d . . . G 3
H24A H 0.492453 0.150843 0.375814 0.036 Uiso 1 1 d R U . G 3
O21 O 0.31456(19) 0.0476(3) 0.4951(2) 0.0223(9) Uani 1 1 d . . . G 3
O22 O 0.49277(18) 0.1889(3) 0.5119(2) 0.0221(8) Uani 1 1 d . . . G 3
O23 O 0.4520(2) -0.0159(3) 0.47150(19) 0.0223(9) Uani 1 1 d . . . G 3
C200 C 0.2790(3) 0.0107(4) 0.5446(3) 0.0216(12) Uani 1 1 d . . . G 3
C201 C 0.2122(3) 0.0036(4) 0.5380(4) 0.0262(13) Uani 1 1 d . . . G 3
H201 H 0.192286 0.024862 0.497529 0.031 Uiso 1 1 calc R U . G 3
C202 C 0.1747(3) -0.0330(5) 0.5882(4) 0.0330(16) Uani 1 1 d . . . G 3
H202 H 0.129502 -0.037723 0.582144 0.040 Uiso 1 1 calc R U . G 3
C203 C 0.2031(3) -0.0637(5) 0.6487(4) 0.0334(15) Uani 1 1 d . . . G 3
H203 H 0.177393 -0.088992 0.683909 0.040 Uiso 1 1 calc R U . G 3
C204 C 0.2693(3) -0.0566(4) 0.6564(3) 0.0260(13) Uani 1 1 d . . . G 3
H204 H 0.288633 -0.077385 0.697260 0.031 Uiso 1 1 calc R U . G 3
C205 C 0.3084(3) -0.0194(4) 0.6052(3) 0.0211(12) Uani 1 1 d . . . G 3
C206 C 0.3803(3) -0.0178(4) 0.6146(3) 0.0202(12) Uani 1 1 d . . . G 3
H20A H 0.390531 -0.043597 0.659717 0.024 Uiso 1 1 calc R U . G 3
H20B H 0.400017 -0.058487 0.580119 0.024 Uiso 1 1 calc R U . G 3
C207 C 0.4803(3) 0.0652(4) 0.6250(3) 0.0193(11) Uani 1 1 d . . . G 3
H20C H 0.500488 0.025765 0.590002 0.023 Uiso 1 1 calc R U . G 3
H20D H 0.484808 0.033403 0.669127 0.023 Uiso 1 1 calc R U . G 3
C208 C 0.5163(3) 0.1548(4) 0.6282(3) 0.0204(11) Uani 1 1 d . . . G 3
C209 C 0.5453(3) 0.1828(5) 0.6888(3) 0.0271(13) Uani 1 1 d . . . G 3
H209 H 0.541512 0.145060 0.727927 0.033 Uiso 1 1 calc R U . G 3
C210 C 0.5795(3) 0.2648(5) 0.6930(3) 0.0295(15) Uani 1 1 d . . . G 3
H210 H 0.598986 0.282724 0.734495 0.035 Uiso 1 1 calc R U . G 3
C211 C 0.5850(3) 0.3201(5) 0.6362(4) 0.0295(14) Uani 1 1 d . . . G 3
H211 H 0.608213 0.376218 0.638926 0.035 Uiso 1 1 calc R U . G 3
C212 C 0.5567(3) 0.2942(4) 0.5749(3) 0.0244(13) Uani 1 1 d . . . G 3
H212 H 0.561028 0.332163 0.535969 0.029 Uiso 1 1 calc R U . G 3
C213 C 0.5216(3) 0.2114(4) 0.5710(3) 0.0214(12) Uani 1 1 d . . . G 3
C214 C 0.3789(3) 0.1416(4) 0.6560(3) 0.0207(12) Uani 1 1 d . . . G 3
H21A H 0.411839 0.183831 0.674553 0.025 Uiso 1 1 calc R U . G 3
H21B H 0.359798 0.107360 0.694492 0.025 Uiso 1 1 calc R U . G 3
C215 C 0.3269(3) 0.1974(4) 0.6219(3) 0.0211(12) Uani 1 1 d . . . G 3
H21C H 0.289121 0.157842 0.612708 0.025 Uiso 1 1 calc R U . G 3
H21D H 0.313162 0.247995 0.652130 0.025 Uiso 1 1 calc R U . G 3
C216 C 0.3001(3) 0.2837(4) 0.5199(4) 0.0271(13) Uani 1 1 d . . . G 3
H21E H 0.283609 0.336118 0.546822 0.033 Uiso 1 1 calc R U . G 3
H21F H 0.263901 0.241071 0.510925 0.033 Uiso 1 1 calc R U . G 3
C217 C 0.3280(3) 0.3180(5) 0.4536(4) 0.0310(14) Uani 1 1 d . . . G 3
H21G H 0.294357 0.350188 0.427090 0.037 Uiso 1 1 calc R U . G 3
H21H H 0.363397 0.361832 0.462601 0.037 Uiso 1 1 calc R U . G 3
C218 C 0.3945(4) 0.2668(5) 0.3578(4) 0.0332(16) Uani 1 1 d . . . G 3
H21I H 0.432756 0.299506 0.375462 0.040 Uiso 1 1 calc R U . G 3
H21J H 0.370773 0.309314 0.327515 0.040 Uiso 1 1 calc R U . G 3
C219 C 0.4152(4) 0.1834(5) 0.3188(3) 0.0293(14) Uani 1 1 d . . . G 3
H21K H 0.376998 0.151251 0.300326 0.035 Uiso 1 1 calc R U . G 3
H21L H 0.443026 0.201819 0.280427 0.035 Uiso 1 1 calc R U . G 3
C220 C 0.4592(3) 0.0302(5) 0.3327(3) 0.0260(13) Uani 1 1 d . . . G 3
H22A H 0.471679 0.039024 0.284641 0.031 Uiso 1 1 calc R U . G 3
H22B H 0.417547 -0.002791 0.333409 0.031 Uiso 1 1 calc R U . G 3
C221 C 0.5091(3) -0.0276(4) 0.3672(3) 0.0232(13) Uani 1 1 d . . . G 3
C222 C 0.5620(3) -0.0615(5) 0.3321(3) 0.0280(14) Uani 1 1 d . . . G 3
H222 H 0.566507 -0.047160 0.285307 0.034 Uiso 1 1 calc R U . G 3
C223 C 0.6080(3) -0.1152(5) 0.3629(4) 0.0305(14) Uani 1 1 d . . . G 3
H223 H 0.643062 -0.139231 0.337576 0.037 Uiso 1 1 calc R U . G 3
C224 C 0.6024(3) -0.1338(4) 0.4323(4) 0.0279(14) Uani 1 1 d . . . G 3
H224 H 0.634273 -0.169458 0.454584 0.033 Uiso 1 1 calc R U . G 3
C225 C 0.5502(3) -0.1001(4) 0.4684(3) 0.0242(13) Uani 1 1 d . . . G 3
H225 H 0.546570 -0.113930 0.515359 0.029 Uiso 1 1 calc R U . G 3
C226 C 0.5025(3) -0.0460(4) 0.4374(3) 0.0199(11) Uani 1 1 d . . . G 3
O1S O 0.2398(4) 0.6070(7) 0.3976(7) 0.132(5) Uani 1 1 d . . . H 3
H1S H 0.274001 0.581654 0.394826 0.198 Uiso 1 1 d R U . H 3
C1S C 0.1868(5) 0.5558(10) 0.3984(7) 0.094(5) Uani 1 1 d . . . . .
H1S1 H 0.197887 0.491881 0.387595 0.140 Uiso 1 1 d R U . H 3
H1S2 H 0.155307 0.578566 0.365486 0.140 Uiso 1 1 d R U . H 3
H1S3 H 0.168431 0.558739 0.444094 0.140 Uiso 1 1 d R U . H 3
O2S O 0.5734(3) 0.2263(4) 0.4070(3) 0.0411(13) Uani 1 1 d . . . . .
H2S H 0.548239 0.223368 0.440308 0.062 Uiso 1 1 calc R U . . .
C2S C 0.6267(4) 0.1701(8) 0.4189(5) 0.063(3) Uani 1 1 d . . . . .
H2S1 H 0.660528 0.184462 0.385865 0.094 Uiso 1 1 calc R U . . .
H2S2 H 0.614108 0.105476 0.414196 0.094 Uiso 1 1 calc R U . . .
H2S3 H 0.642954 0.180976 0.464824 0.094 Uiso 1 1 calc R U . . .
O3S O 0.2736(3) 0.0844(4) 0.3698(3) 0.0491(15) Uani 1 1 d . . . . .
H3S H 0.292422 0.060970 0.403288 0.074 Uiso 1 1 calc R U . . .
C3S C 0.2590(4) 0.0158(6) 0.3228(4) 0.049(2) Uani 1 1 d . . . . .
H3S1 H 0.289955 -0.034670 0.327269 0.073 Uiso 1 1 calc R U . . .
H3S2 H 0.261373 0.041305 0.276861 0.073 Uiso 1 1 calc R U . . .
H3S3 H 0.215449 -0.007298 0.331264 0.073 Uiso 1 1 calc R U . . .
O4S O 0.3651(3) 0.7453(4) 0.6902(3) 0.0484(14) Uani 1 1 d . . . . .
H4S H 0.404777 0.732614 0.657808 0.073 Uiso 1 1 d R U . I .
C4S C 0.3837(12) 0.692(2) 0.7482(9) 0.065(7) Uani 0.56(5) 1 d . . P I 1
H4S1 H 0.429608 0.701500 0.757385 0.097 Uiso 0.56(5) 1 calc R U P I 1
H4S2 H 0.375907 0.626606 0.739064 0.097 Uiso 0.56(5) 1 calc R U P I 1
H4S3 H 0.358458 0.711192 0.787627 0.097 Uiso 0.56(5) 1 calc R U P I 1
C4S' C 0.3927(12) 0.755(3) 0.7546(12) 0.061(10) Uani 0.44(5) 1 d . . P I 2
H4S4 H 0.420221 0.810158 0.755115 0.092 Uiso 0.44(5) 1 calc R U P I 2
H4S5 H 0.418585 0.700960 0.765209 0.092 Uiso 0.44(5) 1 calc R U P I 2
H4S6 H 0.358550 0.762243 0.788514 0.092 Uiso 0.44(5) 1 calc R U P I 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
Yb1 O12 2.154(4) . ?
Yb1 O11 2.160(4) . ?
Yb1 O13 2.171(4) . ?
Yb1 N13 2.488(5) . ?
Yb1 N11 2.511(5) . ?
Yb1 N14 2.527(6) . ?
Yb1 N12 2.532(6) . ?
N11 C107 1.491(8) . ?
N11 C114 1.495(8) . ?
N11 C106 1.499(7) . ?
N12 C116 1.465(9) . ?
N12 C115 1.470(9) . ?
N12 H12 0.9383 . ?
N13 C118 1.461(9) . ?
N13 C117 1.475(9) . ?
N13 H13A 0.8884 . ?
N14 C119 1.490(8) . ?
N14 C120 1.500(8) . ?
N14 H14A 0.8488 . ?
O11 C100 1.337(8) . ?
O12 C113 1.338(8) . ?
O13 C126 1.325(8) . ?
C100 C101 1.406(9) . ?
C100 C105 1.407(10) . ?
C101 C102 1.405(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.374(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.405(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.493(9) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.514(8) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.391(9) . ?
C108 C113 1.411(9) . ?
C109 C110 1.384(9) . ?
C109 H109 0.9500 . ?
C110 C111 1.394(10) . ?
C110 H110 0.9500 . ?
C111 C112 1.371(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.412(9) . ?
C112 H112 0.9500 . ?
C114 C115 1.512(9) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.511(10) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.495(10) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.483(10) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.389(10) . ?
C121 C126 1.422(9) . ?
C122 C123 1.384(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.385(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.377(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.413(9) . ?
C125 H125 0.9500 . ?
Yb2 O22 2.156(4) . ?
Yb2 O21 2.158(4) . ?
Yb2 O23 2.169(4) . ?
Yb2 N23 2.501(5) . ?
Yb2 N22 2.520(5) . ?
Yb2 N21 2.532(5) . ?
Yb2 N24 2.539(5) . ?
N21 C214 1.491(7) . ?
N21 C207 1.492(7) . ?
N21 C206 1.493(7) . ?
N22 C215 1.473(8) . ?
N22 C216 1.477(8) . ?
N22 H22 0.8712 . ?
N23 C217 1.472(8) . ?
N23 C218 1.485(9) . ?
N23 H23A 0.9273 . ?
N24 C220 1.480(8) . ?
N24 C219 1.481(8) . ?
N24 H24A 0.9868 . ?
O21 C200 1.337(7) . ?
O22 C213 1.351(7) . ?
O23 C226 1.320(7) . ?
C200 C201 1.399(9) . ?
C200 C205 1.411(9) . ?
C201 C202 1.368(10) . ?
C201 H201 0.9500 . ?
C202 C203 1.404(11) . ?
C202 H202 0.9500 . ?
C203 C204 1.387(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.404(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.505(8) . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C207 C208 1.503(8) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C209 1.399(8) . ?
C208 C213 1.401(8) . ?
C209 C210 1.390(9) . ?
C209 H209 0.9500 . ?
C210 C211 1.383(10) . ?
C210 H210 0.9500 . ?
C211 C212 1.397(9) . ?
C211 H211 0.9500 . ?
C212 C213 1.409(8) . ?
C212 H212 0.9500 . ?
C214 C215 1.509(8) . ?
C214 H21A 0.9900 . ?
C214 H21B 0.9900 . ?
C215 H21C 0.9900 . ?
C215 H21D 0.9900 . ?
C216 C217 1.515(9) . ?
C216 H21E 0.9900 . ?
C216 H21F 0.9900 . ?
C217 H21G 0.9900 . ?
C217 H21H 0.9900 . ?
C218 C219 1.499(10) . ?
C218 H21I 0.9900 . ?
C218 H21J 0.9900 . ?
C219 H21K 0.9900 . ?
C219 H21L 0.9900 . ?
C220 C221 1.499(9) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C222 1.389(9) . ?
C221 C226 1.417(8) . ?
C222 C223 1.377(10) . ?
C222 H222 0.9500 . ?
C223 C224 1.399(10) . ?
C223 H223 0.9500 . ?
C224 C225 1.388(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.405(8) . ?
C225 H225 0.9500 . ?
O1S C1S 1.329(13) . ?
O1S H1S 0.8024 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.396(11) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.395(9) . ?
O3S H3S 0.8400 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O4S C4S' 1.40(3) . ?
O4S C4S 1.44(2) . ?
O4S H4S 1.0590 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C4S' H4S4 0.9800 . ?
C4S' H4S5 0.9800 . ?
C4S' H4S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Yb1 O11 160.46(17) . . ?
O12 Yb1 O13 90.36(17) . . ?
O11 Yb1 O13 94.99(17) . . ?
O12 Yb1 N13 88.04(19) . . ?
O11 Yb1 N13 99.61(18) . . ?
O13 Yb1 N13 140.09(18) . . ?
O12 Yb1 N11 81.62(16) . . ?
O11 Yb1 N11 80.36(16) . . ?
O13 Yb1 N11 83.40(16) . . ?
N13 Yb1 N11 135.52(19) . . ?
O12 Yb1 N14 111.55(19) . . ?
O11 Yb1 N14 87.99(18) . . ?
O13 Yb1 N14 75.03(17) . . ?
N13 Yb1 N14 68.6(2) . . ?
N11 Yb1 N14 154.47(18) . . ?
O12 Yb1 N12 83.11(18) . . ?
O11 Yb1 N12 83.13(17) . . ?
O13 Yb1 N12 150.96(18) . . ?
N13 Yb1 N12 68.18(19) . . ?
N11 Yb1 N12 67.68(18) . . ?
N14 Yb1 N12 133.60(18) . . ?
C107 N11 C114 110.9(5) . . ?
C107 N11 C106 107.7(5) . . ?
C114 N11 C106 110.9(4) . . ?
C107 N11 Yb1 104.7(3) . . ?
C114 N11 Yb1 116.4(4) . . ?
C106 N11 Yb1 105.7(3) . . ?
C116 N12 C115 112.3(5) . . ?
C116 N12 Yb1 111.5(4) . . ?
C115 N12 Yb1 113.5(4) . . ?
C116 N12 H12 107.2 . . ?
C115 N12 H12 113.0 . . ?
Yb1 N12 H12 98.5 . . ?
C118 N13 C117 111.4(5) . . ?
C118 N13 Yb1 111.3(4) . . ?
C117 N13 Yb1 115.1(4) . . ?
C118 N13 H13A 105.7 . . ?
C117 N13 H13A 109.3 . . ?
Yb1 N13 H13A 103.3 . . ?
C119 N14 C120 111.3(5) . . ?
C119 N14 Yb1 113.0(4) . . ?
C120 N14 Yb1 115.1(4) . . ?
C119 N14 H14A 102.6 . . ?
C120 N14 H14A 107.4 . . ?
Yb1 N14 H14A 106.3 . . ?
C100 O11 Yb1 135.9(4) . . ?
C113 O12 Yb1 136.1(4) . . ?
C126 O13 Yb1 135.6(4) . . ?
O11 C100 C101 119.1(6) . . ?
O11 C100 C105 121.2(6) . . ?
C101 C100 C105 119.6(6) . . ?
C102 C101 C100 120.5(7) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C103 C102 C101 120.0(7) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 119.7(7) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C105 121.9(8) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 H104 119.1 . . ?
C104 C105 C100 118.2(6) . . ?
C104 C105 C106 120.5(7) . . ?
C100 C105 C106 121.3(6) . . ?
C105 C106 N11 114.6(5) . . ?
C105 C106 H10A 108.6 . . ?
N11 C106 H10A 108.6 . . ?
C105 C106 H10B 108.6 . . ?
N11 C106 H10B 108.6 . . ?
H10A C106 H10B 107.6 . . ?
N11 C107 C108 114.7(5) . . ?
N11 C107 H10C 108.6 . . ?
C108 C107 H10C 108.6 . . ?
N11 C107 H10D 108.6 . . ?
C108 C107 H10D 108.6 . . ?
H10C C107 H10D 107.6 . . ?
C109 C108 C113 118.9(6) . . ?
C109 C108 C107 119.8(6) . . ?
C113 C108 C107 121.2(6) . . ?
C110 C109 C108 122.7(7) . . ?
C110 C109 H109 118.6 . . ?
C108 C109 H109 118.6 . . ?
C109 C110 C111 118.0(7) . . ?
C109 C110 H110 121.0 . . ?
C111 C110 H110 121.0 . . ?
C112 C111 C110 120.9(6) . . ?
C112 C111 H111 119.6 . . ?
C110 C111 H111 119.6 . . ?
C111 C112 C113 121.4(7) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
O12 C113 C108 120.5(6) . . ?
O12 C113 C112 121.4(6) . . ?
C108 C113 C112 118.1(6) . . ?
N11 C114 C115 112.5(5) . . ?
N11 C114 H11A 109.1 . . ?
C115 C114 H11A 109.1 . . ?
N11 C114 H11B 109.1 . . ?
C115 C114 H11B 109.1 . . ?
H11A C114 H11B 107.8 . . ?
N12 C115 C114 109.3(5) . . ?
N12 C115 H11C 109.8 . . ?
C114 C115 H11C 109.8 . . ?
N12 C115 H11D 109.8 . . ?
C114 C115 H11D 109.8 . . ?
H11C C115 H11D 108.3 . . ?
N12 C116 C117 108.8(6) . . ?
N12 C116 H11E 109.9 . . ?
C117 C116 H11E 109.9 . . ?
N12 C116 H11F 109.9 . . ?
C117 C116 H11F 109.9 . . ?
H11E C116 H11F 108.3 . . ?
N13 C117 C116 108.9(6) . . ?
N13 C117 H11G 109.9 . . ?
C116 C117 H11G 109.9 . . ?
N13 C117 H11H 109.9 . . ?
C116 C117 H11H 109.9 . . ?
H11G C117 H11H 108.3 . . ?
N13 C118 C119 109.0(6) . . ?
N13 C118 H11I 109.9 . . ?
C119 C118 H11I 109.9 . . ?
N13 C118 H11J 109.9 . . ?
C119 C118 H11J 109.9 . . ?
H11I C118 H11J 108.3 . . ?
N14 C119 C118 109.5(6) . . ?
N14 C119 H11K 109.8 . . ?
C118 C119 H11K 109.8 . . ?
N14 C119 H11L 109.8 . . ?
C118 C119 H11L 109.8 . . ?
H11K C119 H11L 108.2 . . ?
C121 C120 N14 112.3(6) . . ?
C121 C120 H12A 109.1 . . ?
N14 C120 H12A 109.1 . . ?
C121 C120 H12B 109.1 . . ?
N14 C120 H12B 109.1 . . ?
H12A C120 H12B 107.9 . . ?
C122 C121 C126 119.2(7) . . ?
C122 C121 C120 122.0(6) . . ?
C126 C121 C120 118.8(6) . . ?
C123 C122 C121 122.3(7) . . ?
C123 C122 H122 118.8 . . ?
C121 C122 H122 118.8 . . ?
C122 C123 C124 118.4(7) . . ?
C122 C123 H123 120.8 . . ?
C124 C123 H123 120.8 . . ?
C125 C124 C123 121.1(7) . . ?
C125 C124 H124 119.4 . . ?
C123 C124 H124 119.4 . . ?
C124 C125 C126 121.2(6) . . ?
C124 C125 H125 119.4 . . ?
C126 C125 H125 119.4 . . ?
O13 C126 C125 121.7(6) . . ?
O13 C126 C121 120.7(6) . . ?
C125 C126 C121 117.6(6) . . ?
O22 Yb2 O21 159.83(16) . . ?
O22 Yb2 O23 95.32(16) . . ?
O21 Yb2 O23 89.16(15) . . ?
O22 Yb2 N23 99.48(17) . . ?
O21 Yb2 N23 89.55(17) . . ?
O23 Yb2 N23 139.58(16) . . ?
O22 Yb2 N22 84.21(17) . . ?
O21 Yb2 N22 82.48(17) . . ?
O23 Yb2 N22 151.17(16) . . ?
N23 Yb2 N22 68.19(16) . . ?
O22 Yb2 N21 80.91(16) . . ?
O21 Yb2 N21 80.08(15) . . ?
O23 Yb2 N21 83.43(15) . . ?
N23 Yb2 N21 135.90(17) . . ?
N22 Yb2 N21 67.99(16) . . ?
O22 Yb2 N24 84.90(18) . . ?
O21 Yb2 N24 115.24(16) . . ?
O23 Yb2 N24 75.56(16) . . ?
N23 Yb2 N24 68.63(18) . . ?
N22 Yb2 N24 132.81(17) . . ?
N21 Yb2 N24 153.38(17) . . ?
C214 N21 C207 111.2(5) . . ?
C214 N21 C206 110.9(5) . . ?
C207 N21 C206 107.8(4) . . ?
C214 N21 Yb2 115.5(3) . . ?
C207 N21 Yb2 105.3(3) . . ?
C206 N21 Yb2 105.7(3) . . ?
C215 N22 C216 111.3(5) . . ?
C215 N22 Yb2 112.8(4) . . ?
C216 N22 Yb2 111.1(4) . . ?
C215 N22 H22 109.5 . . ?
C216 N22 H22 113.2 . . ?
Yb2 N22 H22 98.4 . . ?
C217 N23 C218 112.3(5) . . ?
C217 N23 Yb2 115.1(4) . . ?
C218 N23 Yb2 110.5(4) . . ?
C217 N23 H23A 108.8 . . ?
C218 N23 H23A 104.7 . . ?
Yb2 N23 H23A 104.6 . . ?
C220 N24 C219 109.8(5) . . ?
C220 N24 Yb2 114.8(4) . . ?
C219 N24 Yb2 113.7(4) . . ?
C220 N24 H24A 112.4 . . ?
C219 N24 H24A 108.0 . . ?
Yb2 N24 H24A 97.5 . . ?
C200 O21 Yb2 138.0(4) . . ?
C213 O22 Yb2 134.8(4) . . ?
C226 O23 Yb2 134.9(4) . . ?
O21 C200 C201 120.6(6) . . ?
O21 C200 C205 120.3(5) . . ?
C201 C200 C205 119.1(6) . . ?
C202 C201 C200 121.7(6) . . ?
C202 C201 H201 119.2 . . ?
C200 C201 H201 119.2 . . ?
C201 C202 C203 120.0(6) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 119.0(6) . . ?
C204 C203 H203 120.5 . . ?
C202 C203 H203 120.5 . . ?
C203 C204 C205 121.6(6) . . ?
C203 C204 H204 119.2 . . ?
C205 C204 H204 119.2 . . ?
C204 C205 C200 118.5(6) . . ?
C204 C205 C206 119.5(6) . . ?
C200 C205 C206 121.9(5) . . ?
N21 C206 C205 115.0(5) . . ?
N21 C206 H20A 108.5 . . ?
C205 C206 H20A 108.5 . . ?
N21 C206 H20B 108.5 . . ?
C205 C206 H20B 108.5 . . ?
H20A C206 H20B 107.5 . . ?
N21 C207 C208 114.2(5) . . ?
N21 C207 H20C 108.7 . . ?
C208 C207 H20C 108.7 . . ?
N21 C207 H20D 108.7 . . ?
C208 C207 H20D 108.7 . . ?
H20C C207 H20D 107.6 . . ?
C209 C208 C213 118.9(6) . . ?
C209 C208 C207 120.2(6) . . ?
C213 C208 C207 120.9(5) . . ?
C210 C209 C208 121.4(6) . . ?
C210 C209 H209 119.3 . . ?
C208 C209 H209 119.3 . . ?
C211 C210 C209 119.5(6) . . ?
C211 C210 H210 120.3 . . ?
C209 C210 H210 120.3 . . ?
C210 C211 C212 120.7(6) . . ?
C210 C211 H211 119.7 . . ?
C212 C211 H211 119.7 . . ?
C211 C212 C213 119.7(6) . . ?
C211 C212 H212 120.1 . . ?
C213 C212 H212 120.1 . . ?
O22 C213 C208 121.2(5) . . ?
O22 C213 C212 118.9(5) . . ?
C208 C213 C212 119.9(6) . . ?
N21 C214 C215 112.7(5) . . ?
N21 C214 H21A 109.0 . . ?
C215 C214 H21A 109.0 . . ?
N21 C214 H21B 109.0 . . ?
C215 C214 H21B 109.0 . . ?
H21A C214 H21B 107.8 . . ?
N22 C215 C214 109.9(5) . . ?
N22 C215 H21C 109.7 . . ?
C214 C215 H21C 109.7 . . ?
N22 C215 H21D 109.7 . . ?
C214 C215 H21D 109.7 . . ?
H21C C215 H21D 108.2 . . ?
N22 C216 C217 108.4(5) . . ?
N22 C216 H21E 110.0 . . ?
C217 C216 H21E 110.0 . . ?
N22 C216 H21F 110.0 . . ?
C217 C216 H21F 110.0 . . ?
H21E C216 H21F 108.4 . . ?
N23 C217 C216 108.7(5) . . ?
N23 C217 H21G 110.0 . . ?
C216 C217 H21G 110.0 . . ?
N23 C217 H21H 110.0 . . ?
C216 C217 H21H 110.0 . . ?
H21G C217 H21H 108.3 . . ?
N23 C218 C219 109.6(6) . . ?
N23 C218 H21I 109.8 . . ?
C219 C218 H21I 109.8 . . ?
N23 C218 H21J 109.8 . . ?
C219 C218 H21J 109.8 . . ?
H21I C218 H21J 108.2 . . ?
N24 C219 C218 108.8(5) . . ?
N24 C219 H21K 109.9 . . ?
C218 C219 H21K 109.9 . . ?
N24 C219 H21L 109.9 . . ?
C218 C219 H21L 109.9 . . ?
H21K C219 H21L 108.3 . . ?
N24 C220 C221 112.7(5) . . ?
N24 C220 H22A 109.0 . . ?
C221 C220 H22A 109.0 . . ?
N24 C220 H22B 109.0 . . ?
C221 C220 H22B 109.0 . . ?
H22A C220 H22B 107.8 . . ?
C222 C221 C226 119.9(6) . . ?
C222 C221 C220 121.3(6) . . ?
C226 C221 C220 118.9(6) . . ?
C223 C222 C221 122.0(6) . . ?
C223 C222 H222 119.0 . . ?
C221 C222 H222 119.0 . . ?
C222 C223 C224 118.9(6) . . ?
C222 C223 H223 120.5 . . ?
C224 C223 H223 120.5 . . ?
C225 C224 C223 120.0(6) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 121.7(6) . . ?
C224 C225 H225 119.2 . . ?
C226 C225 H225 119.2 . . ?
O23 C226 C225 121.6(5) . . ?
O23 C226 C221 120.8(6) . . ?
C225 C226 C221 117.5(6) . . ?
C1S O1S H1S 118.4 . . ?
O1S C1S H1S1 109.6 . . ?
O1S C1S H1S2 110.9 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 108.0 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S' O4S H4S 104.3 . . ?
C4S O4S H4S 100.1 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O4S C4S' H4S4 109.5 . . ?
O4S C4S' H4S5 109.5 . . ?
H4S4 C4S' H4S5 109.5 . . ?
O4S C4S' H4S6 109.5 . . ?
H4S4 C4S' H4S6 109.5 . . ?
H4S5 C4S' H4S6 109.5 . . ?

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
Yb1 O11 C100 C101 150.6(5) . . . . ?
Yb1 O11 C100 C105 -28.9(9) . . . . ?
O11 C100 C101 C102 -179.0(6) . . . . ?
C105 C100 C101 C102 0.6(9) . . . . ?
C100 C101 C102 C103 -1.1(10) . . . . ?
C101 C102 C103 C104 2.0(10) . . . . ?
C102 C103 C104 C105 -2.3(11) . . . . ?
C103 C104 C105 C100 1.8(10) . . . . ?
C103 C104 C105 C106 -179.2(6) . . . . ?
O11 C100 C105 C104 178.7(6) . . . . ?
C101 C100 C105 C104 -0.8(9) . . . . ?
O11 C100 C105 C106 -0.4(9) . . . . ?
C101 C100 C105 C106 -179.9(6) . . . . ?
C104 C105 C106 N11 -120.2(6) . . . . ?
C100 C105 C106 N11 58.9(8) . . . . ?
C107 N11 C106 C105 175.2(5) . . . . ?
C114 N11 C106 C105 53.8(7) . . . . ?
Yb1 N11 C106 C105 -73.3(5) . . . . ?
C114 N11 C107 C108 -53.4(7) . . . . ?
C106 N11 C107 C108 -174.9(5) . . . . ?
Yb1 N11 C107 C108 72.9(5) . . . . ?
N11 C107 C108 C109 119.8(6) . . . . ?
N11 C107 C108 C113 -63.3(8) . . . . ?
C113 C108 C109 C110 -1.3(10) . . . . ?
C107 C108 C109 C110 175.7(6) . . . . ?
C108 C109 C110 C111 0.1(10) . . . . ?
C109 C110 C111 C112 1.5(10) . . . . ?
C110 C111 C112 C113 -1.8(10) . . . . ?
Yb1 O12 C113 C108 26.0(10) . . . . ?
Yb1 O12 C113 C112 -152.6(5) . . . . ?
C109 C108 C113 O12 -177.7(6) . . . . ?
C107 C108 C113 O12 5.4(9) . . . . ?
C109 C108 C113 C112 1.0(9) . . . . ?
C107 C108 C113 C112 -176.0(6) . . . . ?
C111 C112 C113 O12 179.2(6) . . . . ?
C111 C112 C113 C108 0.6(9) . . . . ?
C107 N11 C114 C115 93.7(6) . . . . ?
C106 N11 C114 C115 -146.7(5) . . . . ?
Yb1 N11 C114 C115 -25.9(6) . . . . ?
C116 N12 C115 C114 -175.6(5) . . . . ?
Yb1 N12 C115 C114 -48.1(6) . . . . ?
N11 C114 C115 N12 48.3(7) . . . . ?
C115 N12 C116 C117 177.9(5) . . . . ?
Yb1 N12 C116 C117 49.3(6) . . . . ?
C118 N13 C117 C116 167.5(6) . . . . ?
Yb1 N13 C117 C116 39.6(7) . . . . ?
N12 C116 C117 N13 -58.9(7) . . . . ?
C117 N13 C118 C119 177.2(6) . . . . ?
Yb1 N13 C118 C119 -52.9(6) . . . . ?
C120 N14 C119 C118 -167.6(6) . . . . ?
Yb1 N14 C119 C118 -36.2(7) . . . . ?
N13 C118 C119 N14 59.4(8) . . . . ?
C119 N14 C120 C121 -162.8(6) . . . . ?
Yb1 N14 C120 C121 66.9(7) . . . . ?
N14 C120 C121 C122 123.3(7) . . . . ?
N14 C120 C121 C126 -55.4(8) . . . . ?
C126 C121 C122 C123 -0.5(10) . . . . ?
C120 C121 C122 C123 -179.1(7) . . . . ?
C121 C122 C123 C124 1.3(11) . . . . ?
C122 C123 C124 C125 -1.1(11) . . . . ?
C123 C124 C125 C126 0.2(10) . . . . ?
Yb1 O13 C126 C125 -129.1(5) . . . . ?
Yb1 O13 C126 C121 52.2(8) . . . . ?
C124 C125 C126 O13 -178.1(6) . . . . ?
C124 C125 C126 C121 0.6(9) . . . . ?
C122 C121 C126 O13 178.3(6) . . . . ?
C120 C121 C126 O13 -3.0(9) . . . . ?
C122 C121 C126 C125 -0.5(9) . . . . ?
C120 C121 C126 C125 178.3(6) . . . . ?
Yb2 O21 C200 C201 154.6(5) . . . . ?
Yb2 O21 C200 C205 -23.6(9) . . . . ?
O21 C200 C201 C202 -179.3(6) . . . . ?
C205 C200 C201 C202 -1.1(9) . . . . ?
C200 C201 C202 C203 0.8(10) . . . . ?
C201 C202 C203 C204 -0.3(10) . . . . ?
C202 C203 C204 C205 0.1(10) . . . . ?
C203 C204 C205 C200 -0.4(10) . . . . ?
C203 C204 C205 C206 -176.8(6) . . . . ?
O21 C200 C205 C204 179.1(5) . . . . ?
C201 C200 C205 C204 0.9(9) . . . . ?
O21 C200 C205 C206 -4.5(9) . . . . ?
C201 C200 C205 C206 177.2(6) . . . . ?
C214 N21 C206 C205 53.7(7) . . . . ?
C207 N21 C206 C205 175.6(5) . . . . ?
Yb2 N21 C206 C205 -72.2(5) . . . . ?
C204 C205 C206 N21 -123.5(6) . . . . ?
C200 C205 C206 N21 60.2(8) . . . . ?
C214 N21 C207 C208 -52.6(6) . . . . ?
C206 N21 C207 C208 -174.4(5) . . . . ?
Yb2 N21 C207 C208 73.1(5) . . . . ?
N21 C207 C208 C209 117.5(6) . . . . ?
N21 C207 C208 C213 -62.6(7) . . . . ?
C213 C208 C209 C210 -0.7(9) . . . . ?
C207 C208 C209 C210 179.2(6) . . . . ?
C208 C209 C210 C211 0.2(10) . . . . ?
C209 C210 C211 C212 -0.2(10) . . . . ?
C210 C211 C212 C213 0.7(9) . . . . ?
Yb2 O22 C213 C208 31.9(8) . . . . ?
Yb2 O22 C213 C212 -147.1(4) . . . . ?
C209 C208 C213 O22 -177.9(5) . . . . ?
C207 C208 C213 O22 2.2(9) . . . . ?
C209 C208 C213 C212 1.2(9) . . . . ?
C207 C208 C213 C212 -178.7(5) . . . . ?
C211 C212 C213 O22 177.9(5) . . . . ?
C211 C212 C213 C208 -1.2(9) . . . . ?
C207 N21 C214 C215 144.7(5) . . . . ?
C206 N21 C214 C215 -95.3(6) . . . . ?
Yb2 N21 C214 C215 24.8(6) . . . . ?
C216 N22 C215 C214 174.9(5) . . . . ?
Yb2 N22 C215 C214 49.2(6) . . . . ?
N21 C214 C215 N22 -48.8(7) . . . . ?
C215 N22 C216 C217 -177.9(5) . . . . ?
Yb2 N22 C216 C217 -51.3(5) . . . . ?
C218 N23 C217 C216 -166.0(5) . . . . ?
Yb2 N23 C217 C216 -38.4(6) . . . . ?
N22 C216 C217 N23 59.3(7) . . . . ?
C217 N23 C218 C219 -177.4(6) . . . . ?
Yb2 N23 C218 C219 52.5(6) . . . . ?
C220 N24 C219 C218 167.4(6) . . . . ?
Yb2 N24 C219 C218 37.2(7) . . . . ?
N23 C218 C219 N24 -59.9(7) . . . . ?
C219 N24 C220 C221 164.7(5) . . . . ?
Yb2 N24 C220 C221 -65.7(6) . . . . ?
N24 C220 C221 C222 -122.5(6) . . . . ?
N24 C220 C221 C226 56.3(8) . . . . ?
C226 C221 C222 C223 1.7(10) . . . . ?
C220 C221 C222 C223 -179.5(6) . . . . ?
C221 C222 C223 C224 -2.0(10) . . . . ?
C222 C223 C224 C225 1.5(10) . . . . ?
C223 C224 C225 C226 -0.9(9) . . . . ?
Yb2 O23 C226 C225 130.0(5) . . . . ?
Yb2 O23 C226 C221 -52.4(8) . . . . ?
C224 C225 C226 O23 178.3(5) . . . . ?
C224 C225 C226 C221 0.6(8) . . . . ?
C222 C221 C226 O23 -178.7(6) . . . . ?
C220 C221 C226 O23 2.5(9) . . . . ?
C222 C221 C226 C225 -1.0(9) . . . . ?
C220 C221 C226 C225 -179.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N13 H13A O1S 0.89 2.07 2.918(10) 160.5 . yes
N14 H14A O4S 0.85 2.22 3.005(9) 153.9 . yes
C106 H10A O13 0.99 2.56 3.254(7) 127.2 . yes
C107 H10C O13 0.99 2.47 3.185(8) 129.1 . yes
N23 H23A O3S 0.93 2.09 2.915(8) 147.6 . yes
N24 H24A O2S 0.99 2.10 3.081(8) 172.1 . yes
C206 H20B O23 0.99 2.48 3.191(7) 128.6 . yes
C207 H20C O23 0.99 2.62 3.302(7) 126.4 . yes
O1S H1S O12 0.80 1.96 2.716(9) 157.8 . yes
O2S H2S O22 0.84 1.89 2.716(7) 167.5 . yes
O3S H3S O21 0.84 1.88 2.668(7) 156.1 . yes
O4S H4S O11 1.06 1.73 2.727(7) 156.1 . yes
N13 H13A O1S 0.89 2.07 2.918(10) 160.5 . yes
N14 H14A O4S 0.85 2.22 3.005(9) 153.9 . yes
C106 H10A O13 0.99 2.56 3.254(7) 127.2 . yes
C107 H10C O13 0.99 2.47 3.185(8) 129.1 . yes
N23 H23A O3S 0.93 2.09 2.915(8) 147.6 . yes
N24 H24A O2S 0.99 2.10 3.081(8) 172.1 . yes
C206 H20B O23 0.99 2.48 3.191(7) 128.6 . yes
C207 H20C O23 0.99 2.62 3.302(7) 126.4 . yes
O1S H1S O12 0.80 1.96 2.716(9) 157.8 . yes
O2S H2S O22 0.84 1.89 2.716(7) 167.5 . yes
O3S H3S O21 0.84 1.88 2.668(7) 156.1 . yes
O4S H4S O11 1.06 1.73 2.727(7) 156.1 . yes

_refine_diff_density_max         1.720
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.098



