# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Yb2
_database_code_depnum_ccdc_archive 'CCDC 1560383'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H55 Cl2 N12 O14 Yb'
_chemical_formula_weight         1316.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.650(2)
_cell_length_b                   15.010(2)
_cell_length_c                   16.825(2)
_cell_angle_alpha                105.277(2)
_cell_angle_beta                 102.900(2)
_cell_angle_gamma                115.093(2)
_cell_volume                     2781.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13029
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1334
_exptl_transmission_factor_min   0.5631
_exptl_transmission_factor_max   0.6443
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.854
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25968
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             13029
_reflns_number_gt                11204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+4.4782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13029
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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 0.81444(2) 0.66889(2) 0.56527(2) 0.03526(9) Uani 1 1 d . . . . .
N1 N 0.4091(4) 0.3663(3) 0.2660(3) 0.0353(9) Uani 1 1 d . . . . .
N2 N 0.5445(4) 0.5429(3) 0.4173(3) 0.0376(9) Uani 1 1 d . . . . .
H2N H 0.4700 0.5197 0.3901 0.045 Uiso 1 1 calc R U . . .
N3 N 0.6178(4) 0.6377(3) 0.4965(3) 0.0357(9) Uani 1 1 d . . . . .
N4 N 0.1993(5) 0.3315(4) 0.1756(3) 0.0533(13) Uani 1 1 d . . . . .
H4N H 0.2488 0.3854 0.2275 0.064 Uiso 1 1 calc R U . . .
N5 N 0.1041(4) 0.3295(5) 0.1277(3) 0.0489(12) Uani 1 1 d . . . . .
N6 N 1.0392(7) 0.5895(6) 0.4388(7) 0.090(3) Uani 1 1 d . . . . .
N7 N 1.1061(5) 0.8514(5) 0.8315(4) 0.0637(16) Uani 1 1 d . . . . .
N8 N 0.8095(4) 1.0177(4) 0.5470(3) 0.0400(10) Uani 1 1 d . . . . .
N9 N 1.0169(4) 1.0560(4) 0.6495(3) 0.0477(11) Uani 1 1 d . . . . .
H9N H 0.9678 0.9975 0.6003 0.057 Uiso 1 1 calc R U . . .
N10 N 1.1194(4) 1.0683(4) 0.7014(4) 0.0489(12) Uani 1 1 d . . . . .
N11 N 0.6729(4) 0.8336(4) 0.3977(3) 0.0467(11) Uani 1 1 d . . . . .
H11N H 0.7468 0.8580 0.4285 0.056 Uiso 1 1 calc R U . . .
N12 N 0.6067(4) 0.7367(4) 0.3241(3) 0.0467(11) Uani 1 1 d . . . . .
O1 O 0.7004(3) 0.5236(3) 0.4245(3) 0.0437(9) Uani 1 1 d . . . . .
O2 O 0.9787(4) 0.7450(4) 0.6899(3) 0.0539(11) Uani 1 1 d . . . . .
O3 O 0.9402(4) 0.6195(4) 0.5239(3) 0.0586(12) Uani 1 1 d . . . . .
O4 O 0.7938(4) 0.7843(3) 0.6531(3) 0.0475(9) Uani 1 1 d . . . . .
O5 O 0.8935(5) 0.9681(4) 0.7900(3) 0.0699(14) Uani 1 1 d . . . . .
O6 O 0.1473(4) 0.1678(4) 0.0787(3) 0.0684(14) Uani 1 1 d . . . . .
O7 O -0.0796(5) 0.2420(4) -0.0159(3) 0.0693(14) Uani 1 1 d . . . . .
H7 H -0.0164 0.2502 0.0150 0.104 Uiso 1 1 calc R U . . .
O8 O -0.2400(5) 0.2555(5) -0.1159(4) 0.0861(18) Uani 1 1 d . . . . .
O9 O 1.0601(5) 1.2189(4) 0.7414(4) 0.0736(15) Uani 1 1 d . . . . .
O10 O 1.3017(5) 1.1603(4) 0.8484(3) 0.0680(14) Uani 1 1 d . . . . .
H10 H 1.2391 1.1508 0.8151 0.102 Uiso 1 1 calc R U . . .
O11 O 1.4838(5) 1.1646(5) 0.9418(4) 0.0878(19) Uani 1 1 d . . . . .
O12 O 0.5218(4) 0.8618(5) 0.3826(4) 0.0698(14) Uani 1 1 d . . . . .
O13 O 0.4105(4) 0.5782(4) 0.1974(4) 0.0655(13) Uani 1 1 d . . . . .
H13 H 0.4539 0.6353 0.2438 0.098 Uiso 1 1 calc R U . . .
O14 O 0.3029(4) 0.4103(4) 0.0470(3) 0.0683(14) Uani 1 1 d . . . . .
Cl1 Cl 0.89127(14) 0.80090(13) 0.48966(11) 0.0527(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72337(12) 0.51030(12) 0.61457(10) 0.0455(3) Uani 1 1 d . . . . .
C1 C 0.4813(7) 0.2248(6) 0.2032(5) 0.0600(17) Uani 1 1 d . . . . .
H1 H 0.5054 0.1753 0.1825 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5595(6) 0.3218(5) 0.2771(4) 0.0532(15) Uani 1 1 d . . . . .
H2 H 0.6382 0.3416 0.3067 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5164(5) 0.3878(4) 0.3053(3) 0.0376(11) Uani 1 1 d . . . . .
C4 C 0.3375(5) 0.2734(4) 0.1935(3) 0.0412(12) Uani 1 1 d . . . . .
C5 C 0.3712(6) 0.2011(5) 0.1610(4) 0.0536(15) Uani 1 1 d . . . . .
H5 H 0.3179 0.1359 0.1098 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5956(5) 0.4911(4) 0.3867(3) 0.0367(11) Uani 1 1 d . . . . .
C7 C 0.5704(5) 0.6942(4) 0.5159(4) 0.0393(11) Uani 1 1 d . . . . .
H7A H 0.4937 0.6689 0.4763 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6261(5) 0.7930(4) 0.5936(4) 0.0412(12) Uani 1 1 d . . . . .
C9 C 0.5656(6) 0.8504(5) 0.6024(5) 0.0532(15) Uani 1 1 d . . . . .
H9 H 0.4900 0.8217 0.5590 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6160(8) 0.9460(6) 0.6726(6) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.5761 0.9846 0.6778 0.083 Uiso 1 1 calc R U . . .
C11 C 0.7279(7) 0.9889(5) 0.7385(5) 0.0588(18) Uani 1 1 d . . . . .
H11 H 0.7624 1.0556 0.7879 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7858(6) 0.9344(5) 0.7308(4) 0.0476(14) Uani 1 1 d . . . . .
C13 C 0.7368(5) 0.8342(4) 0.6573(4) 0.0385(11) Uani 1 1 d . . . . .
C14 C 0.9469(11) 1.0646(7) 0.8685(5) 0.100(4) Uani 1 1 d . . . . .
H14A H 0.9678 1.1263 0.8521 0.150 Uiso 1 1 calc R U . . .
H14B H 1.0178 1.0739 0.9090 0.150 Uiso 1 1 calc R U . . .
H14C H 0.8920 1.0598 0.8983 0.150 Uiso 1 1 calc R U . . .
C15 C 1.0129(5) 0.8197(6) 0.7629(4) 0.0555(16) Uani 1 1 d . . . . .
H15 H 0.9696 0.8550 0.7689 0.067 Uiso 1 1 calc R U . . .
C16 C 1.1688(7) 0.7962(8) 0.8241(6) 0.080(3) Uani 1 1 d . . . . .
H16A H 1.1393 0.7388 0.8452 0.121 Uiso 1 1 calc R U . . .
H16B H 1.2523 0.8470 0.8605 0.121 Uiso 1 1 calc R U . . .
H16C H 1.1580 0.7649 0.7616 0.121 Uiso 1 1 calc R U . . .
C17 C 1.1446(9) 0.9406(8) 0.9157(5) 0.093(3) Uani 1 1 d . . . . .
H17A H 1.2065 1.0071 0.9183 0.140 Uiso 1 1 calc R U . . .
H17B H 1.1747 0.9251 0.9658 0.140 Uiso 1 1 calc R U . . .
H17C H 1.0782 0.9490 0.9195 0.140 Uiso 1 1 calc R U . . .
C18 C 0.9451(9) 0.5880(8) 0.4513(7) 0.082(2) Uani 1 1 d . . . . .
H18 H 0.8774 0.5603 0.3999 0.098 Uiso 1 1 calc R U . . .
C19 C 1.0332(12) 0.5413(11) 0.3535(8) 0.113(4) Uani 1 1 d . . . . .
H19A H 0.9587 0.5208 0.3092 0.169 Uiso 1 1 calc R U . . .
H19B H 1.0384 0.4769 0.3480 0.169 Uiso 1 1 calc R U . . .
H19C H 1.0982 0.5921 0.3434 0.169 Uiso 1 1 calc R U . . .
C20 C 1.1567(11) 0.6407(8) 0.5149(7) 0.099(3) Uani 1 1 d . . . . .
H20A H 1.2150 0.7036 0.5101 0.148 Uiso 1 1 calc R U . . .
H20B H 1.1821 0.5883 0.5114 0.148 Uiso 1 1 calc R U . . .
H20C H 1.1486 0.6634 0.5720 0.148 Uiso 1 1 calc R U . . .
C21 C 0.2182(6) 0.2514(5) 0.1440(4) 0.0486(14) Uani 1 1 d . . . . .
C22 C 0.0953(6) 0.4121(5) 0.1526(4) 0.0533(15) Uani 1 1 d . . . . .
H22 H 0.1524 0.4720 0.2067 0.064 Uiso 1 1 calc R U . . .
C23 C -0.0004(6) 0.4163(6) 0.0998(4) 0.0519(14) Uani 1 1 d . . . . .
C24 C -0.0122(8) 0.5072(7) 0.1279(6) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.0430 0.5660 0.1832 0.086 Uiso 1 1 calc R U . . .
C25 C -0.1004(9) 0.5125(8) 0.0778(7) 0.082(3) Uani 1 1 d . . . . .
H25 H -0.1086 0.5731 0.0995 0.098 Uiso 1 1 calc R U . . .
C26 C -0.1785(8) 0.4306(8) -0.0046(6) 0.071(2) Uani 1 1 d . . . . .
H26 H -0.2383 0.4363 -0.0403 0.085 Uiso 1 1 calc R U . . .
C27 C -0.1702(7) 0.3404(7) -0.0355(5) 0.0629(18) Uani 1 1 d . . . . .
C28 C -0.0825(6) 0.3324(6) 0.0178(4) 0.0521(14) Uani 1 1 d . . . . .
C29 C -0.3216(8) 0.2648(10) -0.1772(7) 0.100(3) Uani 1 1 d . . . . .
H29A H -0.3531 0.3030 -0.1448 0.150 Uiso 1 1 calc R U . . .
H29B H -0.3858 0.1928 -0.2202 0.150 Uiso 1 1 calc R U . . .
H29C H -0.2823 0.3049 -0.2090 0.150 Uiso 1 1 calc R U . . .
C30 C 0.7315(7) 1.1607(6) 0.5973(5) 0.0626(18) Uani 1 1 d . . . . .
H30 H 0.7053 1.2094 0.6146 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8430(6) 1.1840(5) 0.6474(5) 0.0577(16) Uani 1 1 d . . . . .
H31 H 0.8941 1.2489 0.6994 0.069 Uiso 1 1 calc R U . . .
C32 C 0.8765(5) 1.1101(5) 0.6193(4) 0.0449(12) Uani 1 1 d . . . . .
C33 C 0.6612(6) 1.0659(5) 0.5226(5) 0.0543(15) Uani 1 1 d . . . . .
H33 H 0.5859 1.0483 0.4864 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7027(5) 0.9958(5) 0.5007(4) 0.0437(12) Uani 1 1 d . . . . .
C35 C 0.9934(5) 1.1344(5) 0.6753(4) 0.0482(13) Uani 1 1 d . . . . .
C36 C 1.1463(5) 0.9992(5) 0.6698(4) 0.0498(14) Uani 1 1 d . . . . .
H36 H 1.0977 0.9430 0.6120 0.060 Uiso 1 1 calc R U . . .
C37 C 1.2530(5) 1.0066(5) 0.7232(4) 0.0440(12) Uani 1 1 d . . . . .
C38 C 1.2812(6) 0.9309(6) 0.6848(5) 0.0558(15) Uani 1 1 d . . . . .
H38 H 1.2328 0.8778 0.6256 0.067 Uiso 1 1 calc R U . . .
C39 C 1.3768(7) 0.9328(7) 0.7311(6) 0.070(2) Uani 1 1 d . . . . .
H39 H 1.3955 0.8811 0.7045 0.085 Uiso 1 1 calc R U . . .
C40 C 1.4482(6) 1.0098(7) 0.8178(6) 0.0658(19) Uani 1 1 d . . . . .
H40 H 1.5162 1.0113 0.8498 0.079 Uiso 1 1 calc R U . . .
C41 C 1.4207(6) 1.0842(6) 0.8576(5) 0.0595(17) Uani 1 1 d . . . . .
C42 C 1.3216(6) 1.0835(6) 0.8075(5) 0.0529(15) Uani 1 1 d . . . . .
C43 C 1.5733(8) 1.1598(10) 0.9969(6) 0.096(3) Uani 1 1 d . . . . .
H43A H 1.5418 1.0881 0.9978 0.144 Uiso 1 1 calc R U . . .
H43B H 1.6049 1.2142 1.0576 0.144 Uiso 1 1 calc R U . . .
H43C H 1.6359 1.1737 0.9740 0.144 Uiso 1 1 calc R U . . .
C44 C 0.6217(5) 0.8898(5) 0.4210(4) 0.0481(13) Uani 1 1 d . . . . .
C45 C 0.6599(6) 0.6930(5) 0.2933(4) 0.0472(13) Uani 1 1 d . . . . .
H45 H 0.7424 0.7265 0.3223 0.057 Uiso 1 1 calc R U . . .
C46 C 0.5964(5) 0.5926(5) 0.2144(4) 0.0452(12) Uani 1 1 d . . . . .
C47 C 0.6592(7) 0.5470(6) 0.1817(5) 0.0605(17) Uani 1 1 d . . . . .
H47 H 0.7412 0.5798 0.2126 0.073 Uiso 1 1 calc R U . . .
C48 C 0.5991(8) 0.4541(7) 0.1044(6) 0.073(2) Uani 1 1 d . . . . .
H48 H 0.6403 0.4224 0.0828 0.087 Uiso 1 1 calc R U . . .
C49 C 0.4828(7) 0.4074(6) 0.0588(5) 0.0598(17) Uani 1 1 d . . . . .
H49 H 0.4440 0.3438 0.0056 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4203(6) 0.4498(5) 0.0879(4) 0.0503(14) Uani 1 1 d . . . . .
C51 C 0.4766(5) 0.5417(5) 0.1679(4) 0.0452(12) Uani 1 1 d . . . . .
C52 C 0.2408(8) 0.3189(6) -0.0351(5) 0.074(2) Uani 1 1 d . . . . .
H52A H 0.2810 0.3323 -0.0759 0.112 Uiso 1 1 calc R U . . .
H52B H 0.1612 0.3045 -0.0615 0.112 Uiso 1 1 calc R U . . .
H52C H 0.2372 0.2565 -0.0248 0.112 Uiso 1 1 calc R U . . .


_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 O4 2.125(4) . ?
Yb1 O2 2.280(4) . ?
Yb1 O3 2.306(4) . ?
Yb1 O1 2.354(4) . ?
Yb1 N3 2.454(4) . ?
Yb1 Cl1 2.6088(16) . ?
Yb1 Cl2 2.6250(15) . ?
Yb1 C6 3.175(5) . ?
N1 C3 1.319(7) . ?
N1 C4 1.343(7) . ?
N2 C6 1.328(7) . ?
N2 N3 1.413(6) . ?
N2 H2N 0.8800 . ?
N3 C7 1.288(7) . ?
N4 C21 1.334(8) . ?
N4 N5 1.352(7) . ?
N4 H4N 0.8800 . ?
N5 C22 1.265(9) . ?
N6 C18 1.339(10) . ?
N6 C19 1.392(14) . ?
N6 C20 1.524(14) . ?
N7 C15 1.312(8) . ?
N7 C16 1.425(11) . ?
N7 C17 1.465(10) . ?
N8 C32 1.332(7) . ?
N8 C34 1.338(7) . ?
N9 C35 1.338(8) . ?
N9 N10 1.380(7) . ?
N9 H9N 0.8800 . ?
N10 C36 1.270(8) . ?
N11 C44 1.341(8) . ?
N11 N12 1.379(7) . ?
N11 H11N 0.8800 . ?
N12 C45 1.273(8) . ?
O1 C6 1.236(6) . ?
O2 C15 1.248(8) . ?
O3 C18 1.216(11) . ?
O4 C13 1.288(7) . ?
O5 C12 1.363(9) . ?
O5 C14 1.429(8) . ?
O6 C21 1.220(7) . ?
O7 C28 1.347(8) . ?
O7 H7 0.8400 . ?
O8 C27 1.359(10) . ?
O8 C29 1.421(9) . ?
O9 C35 1.225(8) . ?
O10 C42 1.346(8) . ?
O10 H10 0.8400 . ?
O11 C41 1.370(9) . ?
O11 C43 1.400(9) . ?
O12 C44 1.197(8) . ?
O13 C51 1.354(8) . ?
O13 H13 0.8400 . ?
O14 C50 1.372(9) . ?
O14 C52 1.415(8) . ?
C1 C5 1.351(10) . ?
C1 C2 1.392(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(8) . ?
C2 H2 0.9500 . ?
C3 C6 1.499(7) . ?
C4 C5 1.382(9) . ?
C4 C21 1.500(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.438(8) . ?
C7 H7A 0.9500 . ?
C8 C13 1.396(8) . ?
C8 C9 1.428(8) . ?
C9 C10 1.354(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.360(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.427(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.443(9) . ?
C22 H22 0.9500 . ?
C23 C28 1.394(9) . ?
C23 C24 1.411(10) . ?
C24 C25 1.352(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.374(10) . ?
C30 C31 1.403(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(9) . ?
C31 H31 0.9500 . ?
C32 C35 1.491(8) . ?
C33 C34 1.400(9) . ?
C33 H33 0.9500 . ?
C34 C44 1.507(8) . ?
C36 C37 1.473(8) . ?
C36 H36 0.9500 . ?
C37 C42 1.358(9) . ?
C37 C38 1.398(9) . ?
C38 C39 1.347(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.419(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.452(8) . ?
C45 H45 0.9500 . ?
C46 C51 1.387(9) . ?
C46 C47 1.420(9) . ?
C47 C48 1.381(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.353(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.361(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.403(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O4 Yb1 O2 79.00(16) . . ?
O4 Yb1 O3 147.85(18) . . ?
O2 Yb1 O3 72.53(17) . . ?
O4 Yb1 O1 137.04(14) . . ?
O2 Yb1 O1 143.06(15) . . ?
O3 Yb1 O1 74.03(16) . . ?
O4 Yb1 N3 71.28(14) . . ?
O2 Yb1 N3 148.93(15) . . ?
O3 Yb1 N3 138.51(16) . . ?
O1 Yb1 N3 65.76(13) . . ?
O4 Yb1 Cl1 88.88(13) . . ?
O2 Yb1 Cl1 99.78(13) . . ?
O3 Yb1 Cl1 81.68(14) . . ?
O1 Yb1 Cl1 90.43(11) . . ?
N3 Yb1 Cl1 88.67(11) . . ?
O4 Yb1 Cl2 99.39(13) . . ?
O2 Yb1 Cl2 86.84(13) . . ?
O3 Yb1 Cl2 93.71(14) . . ?
O1 Yb1 Cl2 80.08(11) . . ?
N3 Yb1 Cl2 89.22(11) . . ?
Cl1 Yb1 Cl2 170.31(5) . . ?
O4 Yb1 C6 117.72(15) . . ?
O2 Yb1 C6 159.57(16) . . ?
O3 Yb1 C6 93.47(16) . . ?
O1 Yb1 C6 19.45(13) . . ?
N3 Yb1 C6 46.55(13) . . ?
Cl1 Yb1 C6 92.57(11) . . ?
Cl2 Yb1 C6 79.14(11) . . ?
C3 N1 C4 116.8(5) . . ?
C6 N2 N3 115.6(4) . . ?
C6 N2 H2N 122.2 . . ?
N3 N2 H2N 122.2 . . ?
C7 N3 N2 113.5(4) . . ?
C7 N3 Yb1 132.2(4) . . ?
N2 N3 Yb1 114.2(3) . . ?
C21 N4 N5 119.8(5) . . ?
C21 N4 H4N 120.1 . . ?
N5 N4 H4N 120.1 . . ?
C22 N5 N4 119.0(5) . . ?
C18 N6 C19 120.7(11) . . ?
C18 N6 C20 123.2(9) . . ?
C19 N6 C20 116.1(8) . . ?
C15 N7 C16 119.1(7) . . ?
C15 N7 C17 121.0(8) . . ?
C16 N7 C17 119.9(7) . . ?
C32 N8 C34 116.9(5) . . ?
C35 N9 N10 118.8(5) . . ?
C35 N9 H9N 120.6 . . ?
N10 N9 H9N 120.6 . . ?
C36 N10 N9 117.2(5) . . ?
C44 N11 N12 118.4(5) . . ?
C44 N11 H11N 120.8 . . ?
N12 N11 H11N 120.8 . . ?
C45 N12 N11 117.9(5) . . ?
C6 O1 Yb1 121.2(3) . . ?
C15 O2 Yb1 128.9(4) . . ?
C18 O3 Yb1 130.9(6) . . ?
C13 O4 Yb1 144.1(4) . . ?
C12 O5 C14 117.8(7) . . ?
C28 O7 H7 109.5 . . ?
C27 O8 C29 117.2(8) . . ?
C42 O10 H10 109.5 . . ?
C41 O11 C43 116.2(7) . . ?
C51 O13 H13 109.5 . . ?
C50 O14 C52 117.2(6) . . ?
C5 C1 C2 120.0(6) . . ?
C5 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 116.5(6) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
N1 C3 C2 124.8(5) . . ?
N1 C3 C6 116.6(5) . . ?
C2 C3 C6 118.6(5) . . ?
N1 C4 C5 122.9(6) . . ?
N1 C4 C21 117.5(5) . . ?
C5 C4 C21 119.5(5) . . ?
C1 C5 C4 119.0(6) . . ?
C1 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
O1 C6 N2 122.4(5) . . ?
O1 C6 C3 122.1(5) . . ?
N2 C6 C3 115.5(5) . . ?
N2 C6 Yb1 83.3(3) . . ?
C3 C6 Yb1 159.8(4) . . ?
N3 C7 C8 124.2(5) . . ?
N3 C7 H7A 117.9 . . ?
C8 C7 H7A 117.9 . . ?
C13 C8 C9 120.6(5) . . ?
C13 C8 C7 121.9(5) . . ?
C9 C8 C7 117.5(6) . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 O5 124.8(6) . . ?
C11 C12 C13 121.5(6) . . ?
O5 C12 C13 113.7(5) . . ?
O4 C13 C8 122.8(5) . . ?
O4 C13 C12 119.6(5) . . ?
C8 C13 C12 117.6(5) . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 N7 122.6(7) . . ?
O2 C15 H15 118.7 . . ?
N7 C15 H15 118.7 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N6 124.6(10) . . ?
O3 C18 H18 117.7 . . ?
N6 C18 H18 117.7 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 N4 124.1(6) . . ?
O6 C21 C4 121.4(6) . . ?
N4 C21 C4 114.5(5) . . ?
N5 C22 C23 120.8(6) . . ?
N5 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C28 C23 C24 117.4(7) . . ?
C28 C23 C22 121.3(6) . . ?
C24 C23 C22 121.2(7) . . ?
C25 C24 C23 121.4(8) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.4(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.3(8) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
O8 C27 C26 126.0(7) . . ?
O8 C27 C28 114.6(7) . . ?
C26 C27 C28 119.4(8) . . ?
O7 C28 C23 122.6(6) . . ?
O7 C28 C27 116.5(6) . . ?
C23 C28 C27 120.9(7) . . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C31 118.4(6) . . ?
C33 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 118.3(6) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
N8 C32 C31 124.1(6) . . ?
N8 C32 C35 118.4(5) . . ?
C31 C32 C35 117.5(6) . . ?
C30 C33 C34 118.8(6) . . ?
C30 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N8 C34 C33 123.4(6) . . ?
N8 C34 C44 118.8(5) . . ?
C33 C34 C44 117.7(5) . . ?
O9 C35 N9 123.4(6) . . ?
O9 C35 C32 121.6(6) . . ?
N9 C35 C32 114.9(5) . . ?
N10 C36 C37 119.6(6) . . ?
N10 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C42 C37 C38 120.7(6) . . ?
C42 C37 C36 121.5(6) . . ?
C38 C37 C36 117.7(6) . . ?
C39 C38 C37 120.3(7) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.4(7) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 120.2(7) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
O11 C41 C40 126.1(7) . . ?
O11 C41 C42 114.8(7) . . ?
C40 C41 C42 119.0(7) . . ?
O10 C42 C37 124.3(6) . . ?
O10 C42 C41 116.4(6) . . ?
C37 C42 C41 119.3(6) . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 N11 124.7(6) . . ?
O12 C44 C34 121.4(6) . . ?
N11 C44 C34 113.9(5) . . ?
N12 C45 C46 120.9(6) . . ?
N12 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C51 C46 C47 118.8(6) . . ?
C51 C46 C45 122.0(6) . . ?
C47 C46 C45 119.1(6) . . ?
C48 C47 C46 118.8(7) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C49 C48 C47 121.3(7) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 121.2(7) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 O14 126.4(6) . . ?
C49 C50 C51 119.6(7) . . ?
O14 C50 C51 114.0(6) . . ?
O13 C51 C46 121.9(5) . . ?
O13 C51 C50 118.0(6) . . ?
C46 C51 C50 120.1(6) . . ?
O14 C52 H52A 109.5 . . ?
O14 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O14 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_refine_diff_density_max         1.774
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_Yb1
_database_code_depnum_ccdc_archive 'CCDC 1560382'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H88 Cl4 N16 O21 Yb2'
_chemical_formula_weight         1905.38

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.6184(7)
_cell_length_b                   17.0462(12)
_cell_length_c                   22.0716(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.1320(10)
_cell_angle_gamma                90
_cell_volume                     3944.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10178
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      28.7

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   0.5127
_exptl_transmission_factor_max   0.5774
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.571
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.577
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38592
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.517
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10178
_reflns_number_gt                9195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+11.7958P] 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_number_reflns         10178
_refine_ls_number_parameters     507
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.58330(2) 0.37757(2) 0.64323(2) 0.01968(5) Uani 1 1 d . . . . .
Cl2 Cl 0.81891(9) 0.40245(5) 0.68863(4) 0.03331(19) Uani 1 1 d . . . . .
Cl1 Cl 0.34372(9) 0.38829(5) 0.58527(5) 0.03186(18) Uani 1 1 d . . . . .
O4 O 0.6182(3) 0.29731(14) 0.57399(11) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.5743(3) 0.51395(14) 0.65565(11) 0.0258(5) Uani 1 1 d . . . . .
O2 O 0.5773(3) 0.25697(14) 0.69066(12) 0.0329(6) Uani 1 1 d . . . . .
O5 O 0.6236(3) 0.15388(15) 0.53210(14) 0.0370(6) Uani 1 1 d . . . . .
O8 O 0.6902(3) 1.07151(16) 0.30422(13) 0.0407(7) Uani 1 1 d . . . . .
O7 O 0.6736(3) 0.97962(16) 0.39659(13) 0.0393(7) Uani 1 1 d . . . . .
H7W H 0.6703 0.9455 0.4237 0.08(2) Uiso 1 1 calc R . . . .
N3 N 0.6319(3) 0.45507(15) 0.55445(12) 0.0180(5) Uani 1 1 d . . . . .
O6 O 0.6880(3) 0.89403(15) 0.55517(14) 0.0397(7) Uani 1 1 d . . . . .
N2 N 0.6362(3) 0.53542(14) 0.56443(12) 0.0195(5) Uani 1 1 d . . . . .
H2 H 0.6569 0.5684 0.5369 0.023 Uiso 1 1 calc R U . . .
N7 N 0.6907(3) 0.84000(17) 0.44307(14) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.5155(3) 0.39655(17) 0.73372(14) 0.0416(7) Uani 1 1 d . . . . .
N1 N 0.6433(3) 0.69223(15) 0.58479(13) 0.0202(5) Uani 1 1 d . . . . .
N6 N 0.6787(3) 0.79010(16) 0.49052(14) 0.0273(6) Uani 1 1 d . . . . .
H6 H 0.6738 0.7389 0.4853 0.033 Uiso 1 1 calc R U . . .
N4 N 0.5127(3) 0.4107(2) 0.83508(15) 0.0323(7) Uani 1 1 d . . . . .
N5 N 0.6083(3) 0.12688(18) 0.70722(18) 0.0359(8) Uani 1 1 d . . . . .
C6 C 0.6632(3) 0.35375(19) 0.48128(14) 0.0218(6) Uani 1 1 d . . . . .
C4 C 0.6072(3) 0.56010(18) 0.61770(14) 0.0194(6) Uani 1 1 d . . . . .
C14 C 0.6549(3) 0.76910(19) 0.59680(16) 0.0238(6) Uani 1 1 d . . . . .
C11 C 0.6412(3) 0.28947(19) 0.51836(15) 0.0222(6) Uani 1 1 d . . . . .
C3 C 0.6210(3) 0.64583(18) 0.63092(15) 0.0199(6) Uani 1 1 d . . . . .
C2 C 0.6119(3) 0.6719(2) 0.68949(16) 0.0259(7) Uani 1 1 d . . . . .
H2A H 0.5945 0.6366 0.7204 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7188(4) 0.9945(2) 0.29606(17) 0.0280(7) Uani 1 1 d . . . . .
C22 C 0.7073(3) 0.94561(19) 0.34656(16) 0.0254(7) Uani 1 1 d . . . . .
C5 C 0.6594(3) 0.43367(19) 0.50203(14) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.6785 0.4738 0.4750 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7293(3) 0.8649(2) 0.34255(16) 0.0250(7) Uani 1 1 d . . . . .
C10 C 0.6461(3) 0.2123(2) 0.49316(17) 0.0275(7) Uani 1 1 d . . . . .
C16 C 0.7136(3) 0.8118(2) 0.39225(17) 0.0272(7) Uani 1 1 d . . . . .
H16 H 0.7202 0.7567 0.3871 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6499(4) 0.8007(2) 0.65472(17) 0.0300(7) Uani 1 1 d . . . . .
H13 H 0.6607 0.8555 0.6617 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7595(4) 0.9640(2) 0.24477(18) 0.0336(8) Uani 1 1 d . . . . .
H20 H 0.7683 0.9972 0.2111 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6748(3) 0.8236(2) 0.54578(17) 0.0276(7) Uani 1 1 d . . . . .
C1 C 0.6289(4) 0.7514(2) 0.70154(17) 0.0299(7) Uani 1 1 d . . . . .
H1A H 0.6262 0.7715 0.7415 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6898(4) 0.3410(2) 0.42162(16) 0.0314(8) Uani 1 1 d . . . . .
H7A H 0.7063 0.3844 0.3970 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5268(4) 0.4381(2) 0.78062(18) 0.0332(8) Uani 1 1 d . . . . .
H24 H 0.5465 0.4921 0.7771 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6922(4) 0.2660(2) 0.39871(17) 0.0364(9) Uani 1 1 d . . . . .
H8 H 0.7086 0.2581 0.3581 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6092(4) 0.1913(2) 0.67374(19) 0.0313(8) Uani 1 1 d . . . . .
H27 H 0.6357 0.1872 0.6347 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6707(4) 0.2013(2) 0.43452(17) 0.0332(8) Uani 1 1 d . . . . .
H9 H 0.6732 0.1498 0.4184 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7701(4) 0.8359(2) 0.28974(19) 0.0371(9) Uani 1 1 d . . . . .
H18 H 0.7862 0.7813 0.2865 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5678(5) 0.1277(3) 0.7662(2) 0.0439(11) Uani 1 1 d . . . . .
H28A H 0.5788 0.1805 0.7837 0.066 Uiso 1 1 calc R U . . .
H28B H 0.6193 0.0904 0.7934 0.066 Uiso 1 1 calc R U . . .
H28C H 0.4777 0.1126 0.7616 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6703(5) 1.1190(2) 0.2505(2) 0.0423(10) Uani 1 1 d . . . . .
H23A H 0.7525 1.1299 0.2373 0.063 Uiso 1 1 calc R U . . .
H23B H 0.6301 1.1685 0.2594 0.063 Uiso 1 1 calc R U . . .
H23C H 0.6147 1.0913 0.2177 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7874(5) 0.8849(3) 0.2423(2) 0.0422(10) Uani 1 1 d . . . . .
H19 H 0.8187 0.8644 0.2076 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5169(5) 0.4630(3) 0.8876(2) 0.0498(12) Uani 1 1 d . . . . .
H26A H 0.5303 0.5170 0.8749 0.075 Uiso 1 1 calc R U . . .
H26B H 0.5872 0.4474 0.9197 0.075 Uiso 1 1 calc R U . . .
H26C H 0.4362 0.4596 0.9037 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6242(5) 0.0749(2) 0.5097(2) 0.0457(11) Uani 1 1 d . . . . .
H12A H 0.5602 0.0696 0.4727 0.069 Uiso 1 1 calc R U . . .
H12B H 0.6039 0.0387 0.5413 0.069 Uiso 1 1 calc R U . . .
H12C H 0.7087 0.0625 0.4999 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6458(5) 0.0517(2) 0.6845(3) 0.0516(13) Uani 1 1 d . . . . .
H29A H 0.5696 0.0196 0.6717 0.077 Uiso 1 1 calc R U . . .
H29B H 0.7027 0.0245 0.7171 0.077 Uiso 1 1 calc R U . . .
H29C H 0.6901 0.0603 0.6494 0.077 Uiso 1 1 calc R U . . .
C25 C 0.4865(5) 0.3287(3) 0.8441(2) 0.0448(10) Uani 1 1 d . . . . .
H25A H 0.4783 0.3011 0.8047 0.067 Uiso 1 1 calc R U . . .
H25B H 0.4068 0.3236 0.8609 0.067 Uiso 1 1 calc R U . . .
H25C H 0.5566 0.3057 0.8728 0.067 Uiso 1 1 calc R U . . .
O9 O 0.5978(4) 0.6404(3) 0.84777(19) 0.0608(10) Uani 1 1 d . . . . .
N8 N 0.5382(4) 0.7180(3) 0.9220(2) 0.0486(9) Uani 1 1 d . . . . .
C32 C 0.5756(5) 0.7043(3) 0.8683(3) 0.0543(12) Uani 1 1 d . . . . .
H32 H 0.5861 0.7487 0.8436 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5282(5) 0.6538(4) 0.9648(2) 0.0580(13) Uani 1 1 d . . . . .
H31A H 0.5649 0.6061 0.9500 0.087 Uiso 1 1 calc R U . . .
H31B H 0.4383 0.6447 0.9678 0.087 Uiso 1 1 calc R U . . .
H31C H 0.5749 0.6676 1.0053 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5179(6) 0.7973(4) 0.9420(4) 0.0753(19) Uani 1 1 d . . . . .
H30A H 0.5343 0.8345 0.9103 0.113 Uiso 1 1 calc R U . . .
H30B H 0.5761 0.8081 0.9802 0.113 Uiso 1 1 calc R U . . .
H30C H 0.4296 0.8030 0.9491 0.113 Uiso 1 1 calc R U . . .
O10B O 0.4968(9) 1.0240(6) 0.9211(4) 0.106(3) Uani 0.676(10) 1 d . U P A 1
H10E H 0.5167 1.0307 0.9576 0.127 Uiso 0.676(10) 1 d R U P A 1
H10F H 0.4407 1.0172 0.8998 0.127 Uiso 0.676(10) 1 d R U P A 1
O10A O 0.5294(12) 1.0143(9) 0.9861(4) 0.123(5) Uani 0.5 1 d . . P B 2
H10A H 0.4560 1.0001 0.9741 0.147 Uiso 0.5 1 d R U P B 2
H10B H 0.5663 0.9784 0.9768 0.147 Uiso 0.5 1 d R U P B 2
O10C O 0.5160(17) 1.1048(11) 0.9128(8) 0.093(5) Uani 0.324(10) 1 d . U P . .
H10C H 0.5058 1.0774 0.8796 0.112 Uiso 0.324(10) 1 d R U P A .
H10D H 0.5620 1.0792 0.9408 0.112 Uiso 0.324(10) 1 d R U P . .


_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 O4 2.127(2) . ?
Yb1 O3 2.251(3) . ?
Yb1 O2 2.312(2) . ?
Yb1 O1 2.345(2) . ?
Yb1 N3 2.484(3) . ?
Yb1 Cl2 2.5781(9) . ?
Yb1 Cl1 2.6662(9) . ?
Yb1 C4 3.179(3) . ?
O4 C11 1.296(4) . ?
O1 C4 1.239(4) . ?
O2 C27 1.244(5) . ?
O5 C10 1.361(5) . ?
O5 C12 1.434(4) . ?
O8 C21 1.366(4) . ?
O8 C23 1.424(5) . ?
O7 C22 1.345(4) . ?
O7 H7W 0.8400 . ?
N3 C5 1.290(4) . ?
N3 N2 1.387(3) . ?
O6 C15 1.222(4) . ?
N2 C4 1.330(4) . ?
N2 H2 0.8800 . ?
N7 C16 1.279(5) . ?
N7 N6 1.371(4) . ?
O3 C24 1.245(5) . ?
N1 C14 1.339(4) . ?
N1 C3 1.339(4) . ?
N6 C15 1.353(5) . ?
N6 H6 0.8800 . ?
N4 C24 1.320(5) . ?
N4 C25 1.446(5) . ?
N4 C26 1.457(5) . ?
N5 C27 1.325(5) . ?
N5 C28 1.433(6) . ?
N5 C29 1.455(6) . ?
C6 C7 1.407(5) . ?
C6 C11 1.409(5) . ?
C6 C5 1.440(4) . ?
C4 C3 1.493(4) . ?
C14 C13 1.396(5) . ?
C14 C15 1.501(5) . ?
C11 C10 1.432(4) . ?
C3 C2 1.385(5) . ?
C2 C1 1.387(5) . ?
C2 H2A 0.9500 . ?
C21 C20 1.376(5) . ?
C21 C22 1.412(5) . ?
C22 C17 1.401(5) . ?
C5 H5 0.9500 . ?
C17 C18 1.397(5) . ?
C17 C16 1.452(5) . ?
C10 C9 1.373(5) . ?
C16 H16 0.9500 . ?
C13 C1 1.377(5) . ?
C13 H13 0.9500 . ?
C20 C19 1.382(6) . ?
C20 H20 0.9500 . ?
C1 H1A 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7A 0.9500 . ?
C24 H24 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C27 H27 0.9500 . ?
C9 H9 0.9500 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O9 C32 1.217(7) . ?
N8 C32 1.329(7) . ?
N8 C30 1.450(7) . ?
N8 C31 1.460(7) . ?
C32 H32 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O10B O10C 1.409(19) . ?
O10B H10E 0.8063 . ?
O10B H10F 0.7077 . ?
O10B H10D 1.2074 . ?
O10A O10A 1.060(16) 3_677 ?
O10A H10A 0.8193 . ?
O10A H10B 0.7728 . ?
O10C H10C 0.8627 . ?
O10C H10D 0.8451 . ?

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
O4 Yb1 O3 147.84(10) . . ?
O4 Yb1 O2 76.94(9) . . ?
O3 Yb1 O2 71.97(10) . . ?
O4 Yb1 O1 137.46(9) . . ?
O3 Yb1 O1 74.28(10) . . ?
O2 Yb1 O1 145.48(9) . . ?
O4 Yb1 N3 72.16(9) . . ?
O3 Yb1 N3 139.37(9) . . ?
O2 Yb1 N3 148.64(9) . . ?
O1 Yb1 N3 65.32(8) . . ?
O4 Yb1 Cl2 96.66(8) . . ?
O3 Yb1 Cl2 93.37(9) . . ?
O2 Yb1 Cl2 93.73(8) . . ?
O1 Yb1 Cl2 81.17(7) . . ?
N3 Yb1 Cl2 84.77(7) . . ?
O4 Yb1 Cl1 87.78(8) . . ?
O3 Yb1 Cl1 90.04(9) . . ?
O2 Yb1 Cl1 100.68(8) . . ?
O1 Yb1 Cl1 86.25(7) . . ?
N3 Yb1 Cl1 83.51(6) . . ?
Cl2 Yb1 Cl1 165.54(3) . . ?
O4 Yb1 C4 118.31(9) . . ?
O3 Yb1 C4 93.57(10) . . ?
O2 Yb1 C4 163.52(9) . . ?
O1 Yb1 C4 19.31(8) . . ?
N3 Yb1 C4 46.16(8) . . ?
Cl2 Yb1 C4 78.93(6) . . ?
Cl1 Yb1 C4 86.84(6) . . ?
C11 O4 Yb1 145.8(2) . . ?
C4 O1 Yb1 122.0(2) . . ?
C27 O2 Yb1 129.5(3) . . ?
C10 O5 C12 117.3(3) . . ?
C21 O8 C23 116.3(3) . . ?
C22 O7 H7W 109.5 . . ?
C5 N3 N2 114.6(3) . . ?
C5 N3 Yb1 131.4(2) . . ?
N2 N3 Yb1 113.92(18) . . ?
C4 N2 N3 116.5(3) . . ?
C4 N2 H2 121.7 . . ?
N3 N2 H2 121.7 . . ?
C16 N7 N6 119.4(3) . . ?
C24 O3 Yb1 144.8(3) . . ?
C14 N1 C3 116.7(3) . . ?
C15 N6 N7 116.5(3) . . ?
C15 N6 H6 121.7 . . ?
N7 N6 H6 121.7 . . ?
C24 N4 C25 121.3(4) . . ?
C24 N4 C26 121.0(4) . . ?
C25 N4 C26 117.6(4) . . ?
C27 N5 C28 121.9(4) . . ?
C27 N5 C29 120.8(4) . . ?
C28 N5 C29 117.3(3) . . ?
C7 C6 C11 120.0(3) . . ?
C7 C6 C5 117.6(3) . . ?
C11 C6 C5 122.3(3) . . ?
O1 C4 N2 121.8(3) . . ?
O1 C4 C3 121.3(3) . . ?
N2 C4 C3 116.9(3) . . ?
N2 C4 Yb1 83.30(17) . . ?
C3 C4 Yb1 158.7(2) . . ?
N1 C14 C13 122.9(3) . . ?
N1 C14 C15 118.5(3) . . ?
C13 C14 C15 118.6(3) . . ?
O4 C11 C6 122.9(3) . . ?
O4 C11 C10 119.1(3) . . ?
C6 C11 C10 118.0(3) . . ?
N1 C3 C2 124.5(3) . . ?
N1 C3 C4 117.0(3) . . ?
C2 C3 C4 118.5(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
O8 C21 C20 125.2(3) . . ?
O8 C21 C22 114.5(3) . . ?
C20 C21 C22 120.3(3) . . ?
O7 C22 C17 123.0(3) . . ?
O7 C22 C21 117.5(3) . . ?
C17 C22 C21 119.6(3) . . ?
N3 C5 C6 125.1(3) . . ?
N3 C5 H5 117.5 . . ?
C6 C5 H5 117.5 . . ?
C18 C17 C22 118.5(3) . . ?
C18 C17 C16 119.9(3) . . ?
C22 C17 C16 121.6(3) . . ?
O5 C10 C9 125.0(3) . . ?
O5 C10 C11 114.0(3) . . ?
C9 C10 C11 121.0(3) . . ?
N7 C16 C17 119.3(3) . . ?
N7 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C1 C13 C14 119.0(3) . . ?
C1 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O6 C15 N6 123.3(3) . . ?
O6 C15 C14 120.4(3) . . ?
N6 C15 C14 116.3(3) . . ?
C13 C1 C2 119.0(3) . . ?
C13 C1 H1A 120.5 . . ?
C2 C1 H1A 120.5 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
O3 C24 N4 123.1(4) . . ?
O3 C24 H24 118.5 . . ?
N4 C24 H24 118.5 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
O2 C27 N5 123.5(4) . . ?
O2 C27 H27 118.2 . . ?
N5 C27 H27 118.2 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 N8 C30 121.0(5) . . ?
C32 N8 C31 120.6(5) . . ?
C30 N8 C31 118.2(5) . . ?
O9 C32 N8 126.3(5) . . ?
O9 C32 H32 116.9 . . ?
N8 C32 H32 116.9 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10C O10B H10E 88.3 . . ?
O10C O10B H10F 101.4 . . ?
H10E O10B H10F 138.3 . . ?
H10E O10B H10C 124.4 . . ?
H10F O10B H10C 78.1 . . ?
H10E O10B H10D 59.1 . . ?
H10F O10B H10D 137.8 . . ?
H10C O10B H10D 66.9 . . ?
O10A O10A H10A 55.5 3_677 . ?
O10A O10A H10B 99.2 3_677 . ?
H10A O10A H10B 100.1 . . ?
O10B O10C H10C 65.1 . . ?
O10B O10C H10D 58.6 . . ?
H10C O10C H10D 108.7 . . ?

_refine_diff_density_max         4.632
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.122

# start Validation Reply Form
_vrf_PLAT420_Yb1                 
;
PROBLEM: D-H Without Acceptor      *O10A   -- *H10A   ...     Please Check 
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder of the water molecules make the situation even worse. We have used two 
methods to add the hydrogen atoms of the water molecules, including DIF-Fourier
maps and HADD instructions. The current results using DIF-Fourier maps are the
 best.
;
# start Validation Reply Form
_vrf_PLAT094_Yb1                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.57 Report
RESPONSE: This alert is due to the residual density around the heavy 
atom Yb.
;

