# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_natbmbtf
_database_code_depnum_ccdc_archive 'CCDC 1841274'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-12-19 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            'C40 H30 F16 N4 Na O6 S8 Tb'
_chemical_formula_weight         1405.07

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'
Na Na 0.0362 0.0249 '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'
Tb Tb -0.1723 4.1537 '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                   15.6988(5)
_cell_length_b                   20.5029(7)
_cell_length_c                   16.0116(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.6090(10)
_cell_angle_gamma                90
_cell_volume                     5151.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      31.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.813
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64235
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13621
_reflns_number_gt                11255
_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       APEX3

_computing_cell_refinement       SAINT

_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/4

_computing_structure_refinement  SHELXL-2014/7

_computing_molecular_graphics    SHELXTL

_computing_publication_material  SHELXTL
_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)+(0.0198P)²+7.3552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13621
_refine_ls_number_parameters     691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Tb1 Tb 0.61985(2) 0.24465(2) 0.36678(2) 0.01298(3) Uani 1 1 d . . . . .
S1 S 0.71731(4) 0.18129(3) 0.49436(4) 0.01898(13) Uani 1 1 d . . . . .
S2 S 0.82480(4) 0.07699(3) 0.41455(4) 0.01817(13) Uani 1 1 d . . . . .
S3 S 0.50068(5) 0.19089(4) 0.24948(4) 0.02295(15) Uani 1 1 d . . . . .
S4 S 0.41331(4) 0.07821(3) 0.33435(4) 0.01906(13) Uani 1 1 d . . . . .
S5 S 0.57309(5) 0.31612(4) 0.51048(4) 0.02447(15) Uani 1 1 d . . . . .
S6 S 0.44315(4) 0.41725(3) 0.45610(4) 0.02097(14) Uani 1 1 d . . . . .
S7 S 0.68919(5) 0.28555(4) 0.21398(4) 0.02208(14) Uani 1 1 d . . . . .
S8 S 0.79881(5) 0.40352(3) 0.24788(5) 0.02252(14) Uani 1 1 d . . . . .
N1 N 0.71382(14) 0.14927(10) 0.33339(13) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.50980(14) 0.16371(11) 0.41182(13) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.52064(14) 0.33977(10) 0.35396(14) 0.0168(4) Uani 1 1 d . . . . .
N4 N 0.73800(15) 0.32943(11) 0.36454(14) 0.0187(5) Uani 1 1 d . . . . .
F1 F 0.67618(11) 0.14692(8) 0.15180(10) 0.0243(4) Uani 1 1 d . . . . .
F2 F 0.76611(11) 0.06794(8) 0.05528(10) 0.0241(4) Uani 1 1 d . . . . .
F3 F 0.88598(12) -0.01314(9) 0.12090(11) 0.0315(4) Uani 1 1 d . . . . .
F4 F 0.91980(12) -0.01329(9) 0.28964(11) 0.0322(4) Uani 1 1 d . . . . .
F5 F 0.34074(11) -0.02106(8) 0.46354(11) 0.0256(4) Uani 1 1 d . . . . .
F6 F 0.38159(11) -0.01703(8) 0.63088(11) 0.0249(4) Uani 1 1 d . . . . .
F7 F 0.48656(10) 0.07728(8) 0.69163(10) 0.0228(3) Uani 1 1 d . . . . .
F8 F 0.54863(10) 0.16968(8) 0.59256(10) 0.0225(3) Uani 1 1 d . . . . .
F9 F 0.49781(12) 0.33438(8) 0.17161(10) 0.0288(4) Uani 1 1 d . . . . .
F10 F 0.38464(12) 0.41349(9) 0.09645(11) 0.0306(4) Uani 1 1 d . . . . .
F11 F 0.29060(13) 0.49786(9) 0.18426(13) 0.0395(5) Uani 1 1 d . . . . .
F12 F 0.31316(12) 0.50605(9) 0.35418(13) 0.0384(5) Uani 1 1 d . . . . .
F13 F 0.77053(12) 0.34098(9) 0.54429(11) 0.0331(4) Uani 1 1 d . . . . .
F14 F 0.86124(13) 0.44351(10) 0.60342(12) 0.0401(5) Uani 1 1 d . . . . .
F15 F 0.92682(12) 0.53216(9) 0.49874(15) 0.0440(5) Uani 1 1 d . . . . .
F16 F 0.91085(12) 0.51545(8) 0.33003(14) 0.0381(5) Uani 1 1 d . . . . .
C1 C 0.74632(16) 0.13803(12) 0.40941(16) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.81560(17) 0.06823(12) 0.30705(17) 0.0169(5) Uani 1 1 d . . . . .
C3 C 0.75258(16) 0.11053(12) 0.27426(16) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.73656(17) 0.10978(13) 0.18843(16) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.78253(18) 0.06875(13) 0.13810(17) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.84436(18) 0.02757(13) 0.17169(18) 0.0220(6) Uani 1 1 d . . . . .
C7 C 0.86044(18) 0.02724(13) 0.25617(18) 0.0211(6) Uani 1 1 d . . . . .
C8 C 0.47854(17) 0.14799(13) 0.33637(17) 0.0174(5) Uani 1 1 d . . . . .
C9 C 0.48160(16) 0.12091(12) 0.47234(17) 0.0161(5) Uani 1 1 d . . . . .
C10 C 0.42776(16) 0.07126(12) 0.44182(16) 0.0161(5) Uani 1 1 d . . . . .
C11 C 0.39279(17) 0.02561(12) 0.49424(18) 0.0187(5) Uani 1 1 d . . . . .
C12 C 0.41249(17) 0.02779(13) 0.57836(17) 0.0184(5) Uani 1 1 d . . . . .
C13 C 0.46643(16) 0.07624(13) 0.60975(16) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.49975(16) 0.12314(12) 0.55807(16) 0.0163(5) Uani 1 1 d . . . . .
C15 C 0.51553(17) 0.35475(13) 0.43459(17) 0.0179(5) Uani 1 1 d . . . . .
C16 C 0.41730(17) 0.42258(13) 0.35009(18) 0.0198(6) Uani 1 1 d . . . . .
C17 C 0.46530(16) 0.37717(12) 0.30535(17) 0.0166(5) Uani 1 1 d . . . . .
C18 C 0.45316(18) 0.37482(13) 0.21915(17) 0.0200(5) Uani 1 1 d . . . . .
C19 C 0.39559(19) 0.41599(13) 0.18022(18) 0.0222(6) Uani 1 1 d . . . . .
C20 C 0.34841(19) 0.46009(14) 0.2248(2) 0.0266(6) Uani 1 1 d . . . . .
C21 C 0.35949(18) 0.46375(14) 0.3099(2) 0.0251(6) Uani 1 1 d . . . . .
C22 C 0.73927(17) 0.33643(13) 0.28201(17) 0.0177(5) Uani 1 1 d . . . . .
C23 C 0.82489(18) 0.42227(13) 0.35122(19) 0.0219(6) Uani 1 1 d . . . . .
C24 C 0.78588(17) 0.37769(13) 0.40465(18) 0.0200(5) Uani 1 1 d . . . . .
C25 C 0.80063(19) 0.38476(15) 0.49047(19) 0.0248(6) Uani 1 1 d . . . . .
C26 C 0.84841(19) 0.43619(15) 0.5207(2) 0.0288(7) Uani 1 1 d . . . . .
C27 C 0.88452(19) 0.48082(14) 0.4666(2) 0.0311(7) Uani 1 1 d . . . . .
C28 C 0.87467(19) 0.47285(14) 0.3823(2) 0.0281(7) Uani 1 1 d . . . . .
Na1 Na 0.61824(7) 0.26721(5) 0.87159(7) 0.0192(2) Uani 1 1 d . . . . .
O1S O 0.48567(12) 0.29862(10) 0.80604(12) 0.0211(4) Uani 1 1 d . . . . .
O2S O 0.50946(12) 0.21747(10) 0.94682(12) 0.0220(4) Uani 1 1 d . . . . .
O3S O 0.64001(14) 0.17025(10) 0.79414(13) 0.0281(5) Uani 1 1 d . . . . .
O4S O 0.71464(13) 0.28782(10) 0.76739(12) 0.0248(4) Uani 1 1 d . . . . .
O5S O 0.72635(13) 0.26427(9) 0.97960(12) 0.0235(4) Uani 1 1 d . . . . .
O6S O 0.63082(13) 0.37294(9) 0.93310(12) 0.0229(4) Uani 1 1 d . . . . .
C1S C 0.4774(2) 0.30522(18) 0.71747(19) 0.0338(7) Uani 1 1 d . . . . .
H1SA H 0.4214 0.3236 0.7026 0.051 Uiso 1 1 calc R U . . .
H1SB H 0.4831 0.2623 0.6913 0.051 Uiso 1 1 calc R U . . .
H1SC H 0.5222 0.3343 0.6977 0.051 Uiso 1 1 calc R U . . .
C2S C 0.41990(17) 0.25936(14) 0.83889(18) 0.0228(6) Uani 1 1 d . . . . .
H2SA H 0.4208 0.2155 0.8131 0.027 Uiso 1 1 calc R U . . .
H2SB H 0.3637 0.2794 0.8261 0.027 Uiso 1 1 calc R U . . .
C3S C 0.43360(17) 0.25370(14) 0.93154(17) 0.0217(5) Uani 1 1 d . . . . .
H3SA H 0.4390 0.2976 0.9569 0.026 Uiso 1 1 calc R U . . .
H3SB H 0.3846 0.2312 0.9565 0.026 Uiso 1 1 calc R U . . .
C4S C 0.5229(2) 0.20312(16) 1.03382(18) 0.0305(7) Uani 1 1 d . . . . .
H4SA H 0.4741 0.1784 1.0541 0.046 Uiso 1 1 calc R U . . .
H4SB H 0.5287 0.2439 1.0653 0.046 Uiso 1 1 calc R U . . .
H4SC H 0.5749 0.1772 1.0416 0.046 Uiso 1 1 calc R U . . .
C5S C 0.6302(2) 0.10739(15) 0.8309(2) 0.0382(8) Uani 1 1 d . . . . .
H5SA H 0.6276 0.0742 0.7869 0.057 Uiso 1 1 calc R U . . .
H5SB H 0.5775 0.1063 0.8622 0.057 Uiso 1 1 calc R U . . .
H5SC H 0.6789 0.0985 0.8689 0.057 Uiso 1 1 calc R U . . .
C6S C 0.7133(2) 0.17367(15) 0.7442(2) 0.0310(7) Uani 1 1 d . . . . .
H6SA H 0.7106 0.1392 0.7008 0.037 Uiso 1 1 calc R U . . .
H6SB H 0.7653 0.1666 0.7794 0.037 Uiso 1 1 calc R U . . .
C7S C 0.7166(2) 0.23955(15) 0.70365(18) 0.0270(6) Uani 1 1 d . . . . .
H7SA H 0.7696 0.2438 0.6719 0.032 Uiso 1 1 calc R U . . .
H7SB H 0.6674 0.2451 0.6644 0.032 Uiso 1 1 calc R U . . .
C8S C 0.7243(2) 0.35174(16) 0.7342(2) 0.0338(7) Uani 1 1 d . . . . .
H8SA H 0.7813 0.3562 0.7112 0.051 Uiso 1 1 calc R U . . .
H8SB H 0.7173 0.3840 0.7786 0.051 Uiso 1 1 calc R U . . .
H8SC H 0.6812 0.3591 0.6897 0.051 Uiso 1 1 calc R U . . .
C9S C 0.7948(2) 0.21882(17) 0.9746(2) 0.0406(8) Uani 1 1 d . . . . .
H9SA H 0.8279 0.2188 1.0274 0.061 Uiso 1 1 calc R U . . .
H9SB H 0.8317 0.2313 0.9289 0.061 Uiso 1 1 calc R U . . .
H9SC H 0.7718 0.1751 0.9640 0.061 Uiso 1 1 calc R U . . .
C10S C 0.75691(19) 0.32837(14) 0.9939(2) 0.0272(6) Uani 1 1 d . . . . .
H10A H 0.7896 0.3432 0.9454 0.033 Uiso 1 1 calc R U . . .
H10B H 0.7954 0.3290 1.0439 0.033 Uiso 1 1 calc R U . . .
C11S C 0.6834(2) 0.37318(15) 1.00669(19) 0.0271(6) Uani 1 1 d . . . . .
H11A H 0.6504 0.3584 1.0550 0.032 Uiso 1 1 calc R U . . .
H11B H 0.7044 0.4179 1.0183 0.032 Uiso 1 1 calc R U . . .
C12S C 0.5628(2) 0.41834(15) 0.9382(2) 0.0323(7) Uani 1 1 d . . . . .
H12A H 0.5860 0.4624 0.9460 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5275 0.4071 0.9856 0.048 Uiso 1 1 calc R U . . .
H12C H 0.5279 0.4168 0.8865 0.048 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
Tb1 N1 2.516(2) . ?
Tb1 N3 2.501(2) . ?
Tb1 N2 2.516(2) . ?
Tb1 N4 2.543(2) . ?
Tb1 S7 2.8325(7) . ?
Tb1 S1 2.8329(7) . ?
Tb1 S3 2.8364(7) . ?
Tb1 S5 2.8417(7) . ?
Tb1 C8 3.004(3) . ?
Tb1 C22 3.007(3) . ?
Tb1 C15 3.009(3) . ?
Tb1 C1 3.018(3) . ?
S1 C1 1.697(3) . ?
S2 C2 1.733(3) . ?
S2 C1 1.757(3) . ?
S3 C8 1.690(3) . ?
S4 C10 1.735(3) . ?
S4 C8 1.759(3) . ?
S5 C15 1.691(3) . ?
S6 C16 1.737(3) . ?
S6 C15 1.753(3) . ?
S7 C22 1.687(3) . ?
S8 C23 1.736(3) . ?
S8 C22 1.759(3) . ?
N1 C1 1.327(3) . ?
N1 C3 1.389(3) . ?
N2 C8 1.331(3) . ?
N2 C9 1.389(3) . ?
N3 C15 1.332(3) . ?
N3 C17 1.382(3) . ?
N4 C22 1.330(3) . ?
N4 C24 1.389(3) . ?
F1 C4 1.338(3) . ?
F2 C5 1.344(3) . ?
F3 C6 1.347(3) . ?
F4 C7 1.348(3) . ?
F5 C11 1.343(3) . ?
F6 C12 1.345(3) . ?
F7 C13 1.340(3) . ?
F8 C14 1.334(3) . ?
F9 C18 1.337(3) . ?
F10 C19 1.348(3) . ?
F11 C20 1.346(3) . ?
F12 C21 1.346(3) . ?
F13 C25 1.340(3) . ?
F14 C26 1.342(4) . ?
F15 C27 1.339(3) . ?
F16 C28 1.346(4) . ?
C2 C7 1.378(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.384(4) . ?
C6 C7 1.369(4) . ?
C9 C14 1.395(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.374(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.381(4) . ?
C16 C21 1.385(4) . ?
C16 C17 1.407(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.373(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.372(4) . ?
C23 C28 1.383(4) . ?
C23 C24 1.404(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.374(4) . ?
C26 C27 1.391(5) . ?
C27 C28 1.365(5) . ?
Na1 O4S 2.323(2) . ?
Na1 O2S 2.350(2) . ?
Na1 O3S 2.373(2) . ?
Na1 O1S 2.393(2) . ?
Na1 O6S 2.387(2) . ?
Na1 O5S 2.390(2) . ?
Na1 C3S 3.091(3) . ?
O1S C2S 1.422(3) . ?
O1S C1S 1.427(3) . ?
O2S C3S 1.419(3) . ?
O2S C4S 1.433(3) . ?
O3S C5S 1.427(4) . ?
O3S C6S 1.421(4) . ?
O4S C7S 1.423(3) . ?
O4S C8S 1.424(4) . ?
O5S C10S 1.416(3) . ?
O5S C9S 1.426(4) . ?
O6S C11S 1.420(3) . ?
O6S C12S 1.421(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.497(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.500(4) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S C11S 1.493(4) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 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
N1 Tb1 N3 162.99(7) . . ?
N1 Tb1 N2 87.69(7) . . ?
N3 Tb1 N2 96.13(7) . . ?
N1 Tb1 N4 95.51(7) . . ?
N3 Tb1 N4 85.33(7) . . ?
N2 Tb1 N4 164.15(7) . . ?
N1 Tb1 S7 78.74(5) . . ?
N3 Tb1 S7 87.24(5) . . ?
N2 Tb1 S7 136.60(5) . . ?
N4 Tb1 S7 59.16(5) . . ?
N1 Tb1 S1 59.26(5) . . ?
N3 Tb1 S1 137.67(5) . . ?
N2 Tb1 S1 81.50(5) . . ?
N4 Tb1 S1 86.80(5) . . ?
S7 Tb1 S1 123.07(2) . . ?
N1 Tb1 S3 86.39(5) . . ?
N3 Tb1 S3 81.43(5) . . ?
N2 Tb1 S3 59.20(5) . . ?
N4 Tb1 S3 136.39(5) . . ?
S7 Tb1 S3 78.78(2) . . ?
S1 Tb1 S3 129.21(2) . . ?
N1 Tb1 S5 137.66(5) . . ?
N3 Tb1 S5 59.32(5) . . ?
N2 Tb1 S5 85.01(5) . . ?
N4 Tb1 S5 82.18(5) . . ?
S7 Tb1 S5 131.37(2) . . ?
S1 Tb1 S5 78.42(2) . . ?
S3 Tb1 S5 123.78(2) . . ?
N1 Tb1 C8 83.54(7) . . ?
N3 Tb1 C8 92.62(7) . . ?
N2 Tb1 C8 26.02(7) . . ?
N4 Tb1 C8 169.80(7) . . ?
S7 Tb1 C8 110.81(5) . . ?
S1 Tb1 C8 101.29(5) . . ?
S3 Tb1 C8 33.49(5) . . ?
S5 Tb1 C8 105.37(5) . . ?
N1 Tb1 C22 90.79(7) . . ?
N3 Tb1 C22 82.51(7) . . ?
N2 Tb1 C22 169.79(7) . . ?
N4 Tb1 C22 26.05(7) . . ?
S7 Tb1 C22 33.41(5) . . ?
S1 Tb1 C22 106.35(5) . . ?
S3 Tb1 C22 110.63(5) . . ?
S5 Tb1 C22 102.78(5) . . ?
C8 Tb1 C22 143.77(7) . . ?
N1 Tb1 C15 171.09(7) . . ?
N3 Tb1 C15 25.92(7) . . ?
N2 Tb1 C15 90.36(7) . . ?
N4 Tb1 C15 84.08(7) . . ?
S7 Tb1 C15 108.41(5) . . ?
S1 Tb1 C15 111.85(5) . . ?
S3 Tb1 C15 100.07(5) . . ?
S5 Tb1 C15 33.44(5) . . ?
C8 Tb1 C15 98.42(7) . . ?
C22 Tb1 C15 92.63(7) . . ?
N1 Tb1 C1 25.75(7) . . ?
N3 Tb1 C1 170.97(7) . . ?
N2 Tb1 C1 84.84(7) . . ?
N4 Tb1 C1 91.31(7) . . ?
S7 Tb1 C1 98.25(5) . . ?
S1 Tb1 C1 33.52(5) . . ?
S3 Tb1 C1 106.61(5) . . ?
S5 Tb1 C1 111.94(5) . . ?
C8 Tb1 C1 92.12(7) . . ?
C22 Tb1 C1 98.10(7) . . ?
C15 Tb1 C1 145.37(7) . . ?
C1 S1 Tb1 79.24(9) . . ?
C2 S2 C1 89.34(12) . . ?
C8 S3 Tb1 78.71(9) . . ?
C10 S4 C8 89.36(13) . . ?
C15 S5 Tb1 78.74(9) . . ?
C16 S6 C15 89.36(13) . . ?
C22 S7 Tb1 78.98(9) . . ?
C23 S8 C22 89.44(13) . . ?
C1 N1 C3 111.2(2) . . ?
C1 N1 Tb1 98.78(16) . . ?
C3 N1 Tb1 149.30(17) . . ?
C8 N2 C9 111.3(2) . . ?
C8 N2 Tb1 97.95(16) . . ?
C9 N2 Tb1 148.40(17) . . ?
C15 N3 C17 111.3(2) . . ?
C15 N3 Tb1 98.90(16) . . ?
C17 N3 Tb1 149.21(18) . . ?
C22 N4 C24 111.1(2) . . ?
C22 N4 Tb1 96.84(16) . . ?
C24 N4 Tb1 149.98(18) . . ?
N1 C1 S1 122.7(2) . . ?
N1 C1 S2 114.70(19) . . ?
S1 C1 S2 122.59(15) . . ?
N1 C1 Tb1 55.47(13) . . ?
S1 C1 Tb1 67.23(8) . . ?
S2 C1 Tb1 169.32(14) . . ?
C7 C2 C3 121.4(3) . . ?
C7 C2 S2 128.4(2) . . ?
C3 C2 S2 110.19(19) . . ?
C2 C3 C4 117.9(2) . . ?
C2 C3 N1 114.5(2) . . ?
C4 C3 N1 127.5(2) . . ?
F1 C4 C5 117.8(2) . . ?
F1 C4 C3 122.2(2) . . ?
C5 C4 C3 120.0(3) . . ?
F2 C5 C6 119.3(2) . . ?
F2 C5 C4 119.6(3) . . ?
C6 C5 C4 121.1(3) . . ?
F3 C6 C7 120.9(3) . . ?
F3 C6 C5 119.4(3) . . ?
C7 C6 C5 119.7(2) . . ?
F4 C7 C6 120.1(2) . . ?
F4 C7 C2 120.0(3) . . ?
C6 C7 C2 119.9(3) . . ?
N2 C8 S3 122.8(2) . . ?
N2 C8 S4 114.42(19) . . ?
S3 C8 S4 122.76(16) . . ?
N2 C8 Tb1 56.03(13) . . ?
S3 C8 Tb1 67.80(9) . . ?
S4 C8 Tb1 165.08(14) . . ?
N2 C9 C14 127.3(2) . . ?
N2 C9 C10 114.6(2) . . ?
C14 C9 C10 118.1(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 S4 128.0(2) . . ?
C9 C10 S4 110.29(19) . . ?
F5 C11 C12 120.0(2) . . ?
F5 C11 C10 120.6(2) . . ?
C12 C11 C10 119.4(2) . . ?
F6 C12 C11 121.0(2) . . ?
F6 C12 C13 119.3(2) . . ?
C11 C12 C13 119.7(2) . . ?
F7 C13 C14 119.5(2) . . ?
F7 C13 C12 119.3(2) . . ?
C14 C13 C12 121.2(2) . . ?
F8 C14 C13 118.2(2) . . ?
F8 C14 C9 122.0(2) . . ?
C13 C14 C9 119.8(2) . . ?
N3 C15 S5 122.9(2) . . ?
N3 C15 S6 114.6(2) . . ?
S5 C15 S6 122.51(16) . . ?
N3 C15 Tb1 55.18(13) . . ?
S5 C15 Tb1 67.83(9) . . ?
S6 C15 Tb1 168.93(14) . . ?
C21 C16 C17 121.4(3) . . ?
C21 C16 S6 128.6(2) . . ?
C17 C16 S6 110.0(2) . . ?
N3 C17 C18 127.4(2) . . ?
N3 C17 C16 114.7(2) . . ?
C18 C17 C16 117.9(2) . . ?
F9 C18 C19 118.1(2) . . ?
F9 C18 C17 121.8(2) . . ?
C19 C18 C17 120.0(3) . . ?
F10 C19 C18 119.5(3) . . ?
F10 C19 C20 118.9(3) . . ?
C18 C19 C20 121.6(3) . . ?
F11 C20 C21 120.8(3) . . ?
F11 C20 C19 119.5(3) . . ?
C21 C20 C19 119.6(3) . . ?
F12 C21 C20 120.2(3) . . ?
F12 C21 C16 120.3(3) . . ?
C20 C21 C16 119.4(3) . . ?
N4 C22 S7 123.7(2) . . ?
N4 C22 S8 114.6(2) . . ?
S7 C22 S8 121.69(16) . . ?
N4 C22 Tb1 57.11(13) . . ?
S7 C22 Tb1 67.61(9) . . ?
S8 C22 Tb1 166.73(14) . . ?
C28 C23 C24 121.4(3) . . ?
C28 C23 S8 128.6(2) . . ?
C24 C23 S8 110.0(2) . . ?
N4 C24 C23 114.9(3) . . ?
N4 C24 C25 127.0(3) . . ?
C23 C24 C25 118.0(3) . . ?
F13 C25 C26 119.1(3) . . ?
F13 C25 C24 120.8(3) . . ?
C26 C25 C24 120.1(3) . . ?
F14 C26 C25 119.9(3) . . ?
F14 C26 C27 119.2(3) . . ?
C25 C26 C27 120.9(3) . . ?
F15 C27 C28 121.0(3) . . ?
F15 C27 C26 119.0(3) . . ?
C28 C27 C26 120.0(3) . . ?
F16 C28 C27 120.0(3) . . ?
F16 C28 C23 120.5(3) . . ?
C27 C28 C23 119.5(3) . . ?
O4S Na1 O2S 160.85(8) . . ?
O4S Na1 O3S 70.77(8) . . ?
O2S Na1 O3S 91.24(8) . . ?
O4S Na1 O1S 102.25(8) . . ?
O2S Na1 O1S 72.91(7) . . ?
O3S Na1 O1S 97.61(8) . . ?
O4S Na1 O6S 94.77(8) . . ?
O2S Na1 O6S 103.63(8) . . ?
O3S Na1 O6S 164.81(9) . . ?
O1S Na1 O6S 89.86(8) . . ?
O4S Na1 O5S 93.47(8) . . ?
O2S Na1 O5S 97.45(8) . . ?
O3S Na1 O5S 104.31(8) . . ?
O1S Na1 O5S 156.30(8) . . ?
O6S Na1 O5S 71.06(7) . . ?
O4S Na1 C3S 151.04(8) . . ?
O2S Na1 C3S 25.94(7) . . ?
O3S Na1 C3S 103.73(8) . . ?
O1S Na1 C3S 49.36(7) . . ?
O6S Na1 C3S 91.19(8) . . ?
O5S Na1 C3S 115.22(8) . . ?
C2S O1S C1S 112.0(2) . . ?
C2S O1S Na1 108.48(15) . . ?
C1S O1S Na1 121.00(18) . . ?
C3S O2S C4S 112.0(2) . . ?
C3S O2S Na1 107.63(15) . . ?
C4S O2S Na1 119.89(18) . . ?
C5S O3S C6S 112.0(2) . . ?
C5S O3S Na1 121.48(19) . . ?
C6S O3S Na1 112.55(18) . . ?
C7S O4S C8S 111.6(2) . . ?
C7S O4S Na1 114.63(17) . . ?
C8S O4S Na1 120.97(19) . . ?
C10S O5S C9S 111.3(2) . . ?
C10S O5S Na1 108.90(16) . . ?
C9S O5S Na1 119.78(19) . . ?
C11S O6S C12S 111.8(2) . . ?
C11S O6S Na1 112.64(16) . . ?
C12S O6S Na1 124.39(18) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 109.0(2) . . ?
O1S C2S H2SA 109.9 . . ?
C3S C2S H2SA 109.9 . . ?
O1S C2S H2SB 109.9 . . ?
C3S C2S H2SB 109.9 . . ?
H2SA C2S H2SB 108.3 . . ?
O2S C3S C2S 107.9(2) . . ?
O2S C3S Na1 46.43(12) . . ?
C2S C3S Na1 78.18(15) . . ?
O2S C3S H3SA 110.1 . . ?
C2S C3S H3SA 110.1 . . ?
Na1 C3S H3SA 88.6 . . ?
O2S C3S H3SB 110.1 . . ?
C2S C3S H3SB 110.1 . . ?
Na1 C3S H3SB 155.8 . . ?
H3SA C3S H3SB 108.4 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O3S C5S H5SA 109.5 . . ?
O3S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O3S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O3S C6S C7S 109.1(2) . . ?
O3S C6S H6SA 109.9 . . ?
C7S C6S H6SA 109.9 . . ?
O3S C6S H6SB 109.9 . . ?
C7S C6S H6SB 109.9 . . ?
H6SA C6S H6SB 108.3 . . ?
O4S C7S C6S 108.3(2) . . ?
O4S C7S H7SA 110.0 . . ?
C6S C7S H7SA 110.0 . . ?
O4S C7S H7SB 110.0 . . ?
C6S C7S H7SB 110.0 . . ?
H7SA C7S H7SB 108.4 . . ?
O4S C8S H8SA 109.5 . . ?
O4S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
O4S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
O5S C9S H9SA 109.5 . . ?
O5S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
O5S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O5S C10S C11S 109.5(2) . . ?
O5S C10S H10A 109.8 . . ?
C11S C10S H10A 109.8 . . ?
O5S C10S H10B 109.8 . . ?
C11S C10S H10B 109.8 . . ?
H10A C10S H10B 108.2 . . ?
O6S C11S C10S 108.5(2) . . ?
O6S C11S H11A 110.0 . . ?
C10S C11S H11A 110.0 . . ?
O6S C11S H11B 110.0 . . ?
C10S C11S H11B 110.0 . . ?
H11A C11S H11B 108.4 . . ?
O6S C12S H12A 109.5 . . ?
O6S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
O6S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.115


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ndmbtfnadme
_database_code_depnum_ccdc_archive 'CCDC 1841277'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-12-19 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            'C40 H30 F16 N4 Na Nd O6 S8'
_chemical_formula_weight         1390.39

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'
Na Na 0.0362 0.0249 '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'
Nd Nd -0.1943 3.0179 '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                   14.2673(4)
_cell_length_b                   32.3497(9)
_cell_length_c                   23.1902(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.0860(10)
_cell_angle_gamma                90
_cell_volume                     10537.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9596
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      30.33

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             5512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.416
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122590
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22994
_reflns_number_gt                19045
_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       APEX3
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0248P)²+24.9925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22994
_refine_ls_number_parameters     1423
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_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
Nd1A Nd 0.22152(2) 0.81363(2) 0.77420(2) 0.01444(4) Uani 1 1 d . . . . .
S1A S 0.13702(7) 0.88318(3) 0.82459(4) 0.02184(19) Uani 1 1 d . . . . .
S2A S 0.18327(7) 0.86170(3) 0.95359(4) 0.02260(19) Uani 1 1 d . . . . .
N1A N 0.1553(2) 0.80720(8) 0.86974(12) 0.0160(6) Uani 1 1 d . . . . .
C1A C 0.1547(2) 0.84765(11) 0.87896(15) 0.0174(7) Uani 1 1 d . . . . .
C2A C 0.1981(3) 0.80973(11) 0.97245(15) 0.0206(7) Uani 1 1 d . . . . .
C3A C 0.1784(2) 0.78539(10) 0.92155(15) 0.0170(7) Uani 1 1 d . . . . .
C4A C 0.1851(3) 0.74259(11) 0.92724(15) 0.0198(7) Uani 1 1 d . . . . .
C5A C 0.2152(3) 0.72527(11) 0.98104(17) 0.0243(8) Uani 1 1 d . . . . .
C6A C 0.2365(3) 0.74980(13) 1.03083(16) 0.0284(9) Uani 1 1 d . . . . .
C7A C 0.2262(3) 0.79198(12) 1.02677(15) 0.0254(8) Uani 1 1 d . . . . .
F1A F 0.16150(16) 0.71792(6) 0.88040(9) 0.0249(5) Uani 1 1 d . . . . .
F2A F 0.22331(18) 0.68404(7) 0.98702(10) 0.0345(5) Uani 1 1 d . . . . .
F3A F 0.26674(19) 0.73167(7) 1.08291(9) 0.0395(6) Uani 1 1 d . . . . .
F4A F 0.24677(18) 0.81550(7) 1.07496(9) 0.0365(6) Uani 1 1 d . . . . .
S3A S 0.35333(7) 0.75456(3) 0.83663(4) 0.02031(18) Uani 1 1 d . . . . .
S4A S 0.44869(7) 0.79768(3) 0.94772(4) 0.0241(2) Uani 1 1 d . . . . .
N2A N 0.36585(19) 0.83588(8) 0.85360(12) 0.0152(6) Uani 1 1 d . . . . .
C8A C 0.3867(2) 0.79849(10) 0.87507(14) 0.0164(7) Uani 1 1 d . . . . .
C9A C 0.4482(3) 0.85134(11) 0.94844(16) 0.0221(8) Uani 1 1 d . . . . .
C10A C 0.4012(2) 0.86621(11) 0.89391(15) 0.0182(7) Uani 1 1 d . . . . .
C11A C 0.3965(3) 0.90858(11) 0.88495(16) 0.0225(8) Uani 1 1 d . . . . .
C12A C 0.4356(3) 0.93512(12) 0.92962(18) 0.0290(9) Uani 1 1 d . . . . .
C13A C 0.4800(3) 0.91984(13) 0.98297(18) 0.0332(10) Uani 1 1 d . . . . .
C14A C 0.4869(3) 0.87808(13) 0.99221(17) 0.0299(9) Uani 1 1 d . . . . .
F5A F 0.35637(16) 0.92474(6) 0.83339(10) 0.0282(5) Uani 1 1 d . . . . .
F6A F 0.43222(18) 0.97600(7) 0.92053(11) 0.0387(6) Uani 1 1 d . . . . .
F7A F 0.51664(19) 0.94653(8) 1.02546(11) 0.0469(7) Uani 1 1 d . . . . .
F8A F 0.53046(19) 0.86336(8) 1.04430(10) 0.0461(7) Uani 1 1 d . . . . .
S5A S 0.27644(7) 0.87801(3) 0.70201(4) 0.0239(2) Uani 1 1 d . . . . .
S6A S 0.28848(8) 0.83804(3) 0.58599(4) 0.0264(2) Uani 1 1 d . . . . .
N3A N 0.2996(2) 0.79760(8) 0.68408(12) 0.0167(6) Uani 1 1 d . . . . .
C15A C 0.2903(3) 0.83523(10) 0.66211(15) 0.0195(7) Uani 1 1 d . . . . .
C16A C 0.3003(3) 0.78466(11) 0.58445(15) 0.0228(8) Uani 1 1 d . . . . .
C17A C 0.3050(2) 0.76842(11) 0.64106(15) 0.0187(7) Uani 1 1 d . . . . .
C18A C 0.3176(3) 0.72617(11) 0.64867(16) 0.0227(8) Uani 1 1 d . . . . .
C19A C 0.3229(3) 0.70131(12) 0.60118(18) 0.0290(9) Uani 1 1 d . . . . .
C20A C 0.3169(3) 0.71763(14) 0.54568(18) 0.0349(10) Uani 1 1 d . . . . .
C21A C 0.3060(3) 0.75971(13) 0.53727(17) 0.0323(9) Uani 1 1 d . . . . .
F9A F 0.32809(16) 0.70895(6) 0.70209(9) 0.0263(5) Uani 1 1 d . . . . .
F10A F 0.33640(18) 0.66037(7) 0.60849(11) 0.0396(6) Uani 1 1 d . . . . .
F11A F 0.3223(2) 0.69278(8) 0.50022(11) 0.0503(7) Uani 1 1 d . . . . .
F12A F 0.3024(2) 0.77615(8) 0.48373(10) 0.0448(7) Uani 1 1 d . . . . .
S7A S 0.12152(7) 0.73814(3) 0.73581(4) 0.02204(19) Uani 1 1 d . . . . .
S8A S 0.03385(7) 0.75571(3) 0.60941(4) 0.0268(2) Uani 1 1 d . . . . .
N4A N 0.0773(2) 0.81241(9) 0.68929(12) 0.0184(6) Uani 1 1 d . . . . .
C22A C 0.0773(2) 0.77190(11) 0.68164(15) 0.0195(7) Uani 1 1 d . . . . .
C23A C 0.0154(3) 0.80712(11) 0.58866(16) 0.0237(8) Uani 1 1 d . . . . .
C24A C 0.0434(2) 0.83294(11) 0.63747(15) 0.0192(7) Uani 1 1 d . . . . .
C25A C 0.0314(3) 0.87530(11) 0.63013(16) 0.0239(8) Uani 1 1 d . . . . .
C26A C -0.0034(3) 0.89112(11) 0.57557(18) 0.0293(9) Uani 1 1 d . . . . .
C27A C -0.0288(3) 0.86548(13) 0.52774(17) 0.0332(10) Uani 1 1 d . . . . .
C28A C -0.0203(3) 0.82345(12) 0.53471(17) 0.0325(10) Uani 1 1 d . . . . .
F13A F 0.05032(17) 0.90093(6) 0.67604(10) 0.0335(6) Uani 1 1 d . . . . .
F14A F -0.01447(19) 0.93224(7) 0.56823(11) 0.0421(6) Uani 1 1 d . . . . .
F15A F -0.0634(2) 0.88210(8) 0.47534(10) 0.0521(8) Uani 1 1 d . . . . .
F16A F -0.0472(2) 0.79878(8) 0.48784(10) 0.0520(8) Uani 1 1 d . . . . .
Nd1B Nd 0.79207(2) 0.56003(2) 0.76891(2) 0.01734(5) Uani 1 1 d . . . . .
S1B S 0.71369(7) 0.63220(3) 0.81711(4) 0.0241(2) Uani 1 1 d . . . . .
S2B S 0.71539(8) 0.61103(3) 0.94458(4) 0.0276(2) Uani 1 1 d . . . . .
N1B N 0.7154(2) 0.55641(9) 0.86212(12) 0.0203(6) Uani 1 1 d . . . . .
C1B C 0.7134(2) 0.59686(11) 0.87104(15) 0.0198(7) Uani 1 1 d . . . . .
C2B C 0.7218(3) 0.55914(12) 0.96439(16) 0.0249(8) Uani 1 1 d . . . . .
C3B C 0.7205(2) 0.53445(11) 0.91419(16) 0.0211(8) Uani 1 1 d . . . . .
C4B C 0.7223(3) 0.49185(12) 0.92043(16) 0.0233(8) Uani 1 1 d . . . . .
C5B C 0.7311(3) 0.47462(11) 0.97535(17) 0.0276(9) Uani 1 1 d . . . . .
C6B C 0.7346(3) 0.49921(13) 1.02440(17) 0.0334(10) Uani 1 1 d . . . . .
C7B C 0.7289(3) 0.54134(13) 1.01885(17) 0.0333(10) Uani 1 1 d . . . . .
F1B F 0.71485(17) 0.46685(7) 0.87394(9) 0.0318(5) Uani 1 1 d . . . . .
F2B F 0.73562(19) 0.43333(7) 0.98182(10) 0.0381(6) Uani 1 1 d . . . . .
F3B F 0.7444(2) 0.48128(8) 1.07731(10) 0.0484(7) Uani 1 1 d . . . . .
F4B F 0.7304(2) 0.56497(8) 1.06669(10) 0.0518(8) Uani 1 1 d . . . . .
S3B S 0.91668(8) 0.49964(3) 0.83436(5) 0.0359(2) Uani 1 1 d . . . . .
S4B S 0.98286(8) 0.54410(4) 0.94954(5) 0.0392(3) Uani 1 1 d . . . . .
N2B N 0.9329(2) 0.58086(10) 0.84935(13) 0.0231(7) Uani 1 1 d . . . . .
C8B C 0.9446(3) 0.54382(13) 0.87278(18) 0.0286(9) Uani 1 1 d . . . . .
C9B C 0.9824(3) 0.59767(14) 0.94889(18) 0.0327(10) Uani 1 1 d . . . . .
C10B C 0.9545(3) 0.61183(12) 0.89108(16) 0.0252(8) Uani 1 1 d . . . . .
C11B C 0.9520(3) 0.65423(12) 0.88090(16) 0.0254(8) Uani 1 1 d . . . . .
C12B C 0.9726(3) 0.68098(14) 0.92744(18) 0.0339(10) Uani 1 1 d . . . . .
C13B C 0.9975(3) 0.66669(16) 0.98394(19) 0.0416(11) Uani 1 1 d . . . . .
C14B C 1.0029(3) 0.62550(17) 0.99464(18) 0.0427(12) Uani 1 1 d . . . . .
F5B F 0.93185(17) 0.66894(7) 0.82660(9) 0.0319(5) Uani 1 1 d . . . . .
F6B F 0.96959(19) 0.72197(8) 0.91826(11) 0.0425(6) Uani 1 1 d . . . . .
F7B F 1.0161(2) 0.69432(10) 1.02773(12) 0.0628(9) Uani 1 1 d . . . . .
F8B F 1.0278(2) 0.61113(11) 1.04991(11) 0.0680(9) Uani 1 1 d . . . . .
S5B S 0.85447(8) 0.62251(3) 0.69675(4) 0.0280(2) Uani 1 1 d . . . . .
S6B S 0.80399(7) 0.58328(3) 0.57694(4) 0.0270(2) Uani 1 1 d . . . . .
N3B N 0.8543(2) 0.54157(9) 0.67357(12) 0.0196(6) Uani 1 1 d . . . . .
C15B C 0.8413(2) 0.58017(11) 0.65318(15) 0.0194(7) Uani 1 1 d . . . . .
C16B C 0.8060(3) 0.52976(12) 0.57262(16) 0.0250(8) Uani 1 1 d . . . . .
C17B C 0.8358(2) 0.51298(11) 0.62864(15) 0.0194(7) Uani 1 1 d . . . . .
C18B C 0.8459(3) 0.47055(12) 0.63434(17) 0.0243(8) Uani 1 1 d . . . . .
C19B C 0.8238(3) 0.44560(13) 0.58570(19) 0.0319(9) Uani 1 1 d . . . . .
C20B C 0.7914(3) 0.46249(15) 0.53094(18) 0.0365(10) Uani 1 1 d . . . . .
C21B C 0.7829(3) 0.50448(14) 0.52439(17) 0.0332(10) Uani 1 1 d . . . . .
F9B F 0.87979(16) 0.45305(7) 0.68634(10) 0.0308(5) Uani 1 1 d . . . . .
F10B F 0.83415(19) 0.40453(8) 0.59089(12) 0.0449(7) Uani 1 1 d . . . . .
F11B F 0.7693(2) 0.43751(9) 0.48441(11) 0.0545(8) Uani 1 1 d . . . . .
F12B F 0.7528(2) 0.52115(9) 0.47111(10) 0.0492(7) Uani 1 1 d . . . . .
S7B S 0.68747(7) 0.48528(3) 0.73678(4) 0.0242(2) Uani 1 1 d . . . . .
S8B S 0.56639(7) 0.50025(3) 0.61856(4) 0.0298(2) Uani 1 1 d . . . . .
N4B N 0.6413(2) 0.55894(10) 0.68821(13) 0.0217(6) Uani 1 1 d . . . . .
C22B C 0.6334(3) 0.51837(12) 0.68445(15) 0.0227(8) Uani 1 1 d . . . . .
C23B C 0.5459(3) 0.55073(13) 0.59566(16) 0.0281(9) Uani 1 1 d . . . . .
C24B C 0.5924(2) 0.57817(12) 0.63861(15) 0.0226(8) Uani 1 1 d . . . . .
C25B C 0.5849(3) 0.62035(12) 0.62813(16) 0.0259(8) Uani 1 1 d . . . . .
C26B C 0.5339(3) 0.63469(14) 0.57596(18) 0.0335(10) Uani 1 1 d . . . . .
C27B C 0.4886(3) 0.60754(16) 0.53407(18) 0.0423(12) Uani 1 1 d . . . . .
C28B C 0.4937(3) 0.56586(15) 0.54404(18) 0.0407(12) Uani 1 1 d . . . . .
F13B F 0.62452(16) 0.64792(7) 0.66818(10) 0.0330(5) Uani 1 1 d . . . . .
F14B F 0.52704(18) 0.67549(8) 0.56560(11) 0.0425(6) Uani 1 1 d . . . . .
F15B F 0.4391(2) 0.62254(10) 0.48381(11) 0.0624(9) Uani 1 1 d . . . . .
F16B F 0.4478(2) 0.53957(9) 0.50370(11) 0.0596(9) Uani 1 1 d . . . . .
Na1C Na 0.21176(10) 0.68911(5) 0.25003(6) 0.0255(3) Uani 1 1 d . . . . .
O1C O 0.3492(2) 0.72962(8) 0.24387(13) 0.0358(7) Uani 1 1 d . . . . .
O2C O 0.33451(19) 0.66274(9) 0.31678(12) 0.0330(7) Uani 1 1 d . . . . .
C1C C 0.3397(3) 0.77021(12) 0.22116(19) 0.0340(10) Uani 1 1 d . . . . .
H1A H 0.3059 0.7873 0.2457 0.051 Uiso 1 1 calc R U . . .
H1B H 0.3038 0.7696 0.1811 0.051 Uiso 1 1 calc R U . . .
H1C H 0.4030 0.7819 0.2209 0.051 Uiso 1 1 calc R U . . .
C2C C 0.4024(3) 0.72829(14) 0.30083(19) 0.0362(10) Uani 1 1 d . . . . .
H2A H 0.3668 0.7423 0.3282 0.043 Uiso 1 1 calc R U . . .
H2B H 0.4634 0.7431 0.3018 0.043 Uiso 1 1 calc R U . . .
C3C C 0.4217(3) 0.68476(13) 0.3198(2) 0.0380(10) Uani 1 1 d . . . . .
H3A H 0.4614 0.6713 0.2942 0.046 Uiso 1 1 calc R U . . .
H3B H 0.4573 0.6842 0.3604 0.046 Uiso 1 1 calc R U . . .
C4C C 0.3476(3) 0.62047(13) 0.3304(2) 0.0441(12) Uani 1 1 d . . . . .
H4A H 0.3871 0.6079 0.3046 0.066 Uiso 1 1 calc R U . . .
H4B H 0.2855 0.6066 0.3249 0.066 Uiso 1 1 calc R U . . .
H4C H 0.3792 0.6175 0.3712 0.066 Uiso 1 1 calc R U . . .
O3C O 0.21891(19) 0.64548(8) 0.17003(11) 0.0271(6) Uani 1 1 d . . . . .
O4C O 0.10620(18) 0.63391(8) 0.25283(12) 0.0281(6) Uani 1 1 d . . . . .
C5C C 0.3070(3) 0.64035(14) 0.1506(2) 0.0397(11) Uani 1 1 d . . . . .
H5A H 0.3472 0.6211 0.1767 0.060 Uiso 1 1 calc R U . . .
H5B H 0.3393 0.6671 0.1511 0.060 Uiso 1 1 calc R U . . .
H5C H 0.2956 0.6293 0.1107 0.060 Uiso 1 1 calc R U . . .
C6C C 0.1718(3) 0.60692(12) 0.17491(18) 0.0296(9) Uani 1 1 d . . . . .
H6A H 0.2133 0.5884 0.2023 0.036 Uiso 1 1 calc R U . . .
H6B H 0.1578 0.5932 0.1362 0.036 Uiso 1 1 calc R U . . .
C7C C 0.0817(3) 0.61496(13) 0.19703(18) 0.0308(9) Uani 1 1 d . . . . .
H7A H 0.0399 0.6334 0.1698 0.037 Uiso 1 1 calc R U . . .
H7B H 0.0474 0.5887 0.2004 0.037 Uiso 1 1 calc R U . . .
C8C C 0.0255(3) 0.63935(14) 0.2808(2) 0.0391(11) Uani 1 1 d . . . . .
H8A H -0.0207 0.6576 0.2570 0.059 Uiso 1 1 calc R U . . .
H8B H 0.0458 0.6517 0.3196 0.059 Uiso 1 1 calc R U . . .
H8C H -0.0042 0.6125 0.2851 0.059 Uiso 1 1 calc R U . . .
O5C O 0.1418(11) 0.7323(3) 0.3148(4) 0.040(2) Uani 0.467(9) 1 d D U P A 1
O6C O 0.1067(16) 0.7359(10) 0.1966(6) 0.0309(16) Uani 0.467(9) 1 d D U P A 1
C9C C 0.1789(8) 0.7392(4) 0.3744(4) 0.0427(18) Uani 0.467(9) 1 d D U P A 1
H9CA H 0.1273 0.7475 0.3949 0.064 Uiso 0.467(9) 1 calc R U P A 1
H9CB H 0.2269 0.7612 0.3780 0.064 Uiso 0.467(9) 1 calc R U P A 1
H9CC H 0.2082 0.7137 0.3919 0.064 Uiso 0.467(9) 1 calc R U P A 1
C10C C 0.0943(11) 0.7673(4) 0.2860(6) 0.036(2) Uani 0.467(9) 1 d D U P A 1
H10A H 0.1414 0.7894 0.2835 0.043 Uiso 0.467(9) 1 calc R U P A 1
H10B H 0.0476 0.7779 0.3092 0.043 Uiso 0.467(9) 1 calc R U P A 1
C11C C 0.0452(14) 0.7570(7) 0.2270(6) 0.042(2) Uani 0.467(9) 1 d D U P A 1
H11G H -0.0111 0.7396 0.2295 0.051 Uiso 0.467(9) 1 calc R U P A 1
H11H H 0.0227 0.7827 0.2057 0.051 Uiso 0.467(9) 1 calc R U P A 1
C12C C 0.0633(14) 0.7264(5) 0.1390(6) 0.045(2) Uani 0.467(9) 1 d D U P A 1
H12A H 0.0453 0.7521 0.1174 0.067 Uiso 0.467(9) 1 calc R U P A 1
H12B H 0.0064 0.7096 0.1397 0.067 Uiso 0.467(9) 1 calc R U P A 1
H12C H 0.1081 0.7109 0.1196 0.067 Uiso 0.467(9) 1 calc R U P A 1
O5^ O 0.1395(10) 0.7185(3) 0.3261(4) 0.040(2) Uani 0.533(9) 1 d D U P A 2
O6^ O 0.1073(14) 0.7395(8) 0.2095(6) 0.0309(16) Uani 0.533(9) 1 d D U P A 2
C9^ C 0.1859(7) 0.7170(4) 0.3850(4) 0.0427(18) Uani 0.533(9) 1 d D U P A 2
H9^A H 0.1424 0.7266 0.4105 0.064 Uiso 0.533(9) 1 calc R U P A 2
H9^B H 0.2423 0.7348 0.3901 0.064 Uiso 0.533(9) 1 calc R U P A 2
H9^C H 0.2052 0.6885 0.3953 0.064 Uiso 0.533(9) 1 calc R U P A 2
C10^ C 0.1055(10) 0.7585(3) 0.3074(5) 0.036(2) Uani 0.533(9) 1 d D U P A 2
H10C H 0.1600 0.7777 0.3086 0.043 Uiso 0.533(9) 1 calc R U P A 2
H10D H 0.0642 0.7693 0.3341 0.043 Uiso 0.533(9) 1 calc R U P A 2
C11^ C 0.0517(11) 0.7563(6) 0.2477(5) 0.042(2) Uani 0.533(9) 1 d D U P A 2
H11A H -0.0056 0.7390 0.2473 0.051 Uiso 0.533(9) 1 calc R U P A 2
H11B H 0.0305 0.7844 0.2343 0.051 Uiso 0.533(9) 1 calc R U P A 2
C12^ C 0.0655(12) 0.7365(4) 0.1501(6) 0.045(2) Uani 0.533(9) 1 d D U P A 2
H12J H 0.0382 0.7633 0.1364 0.067 Uiso 0.533(9) 1 calc R U P A 2
H12K H 0.0152 0.7156 0.1454 0.067 Uiso 0.533(9) 1 calc R U P A 2
H12L H 0.1141 0.7286 0.1271 0.067 Uiso 0.533(9) 1 calc R U P A 2
Na1D Na 0.70891(9) 0.43929(4) 0.22485(6) 0.0198(3) Uani 1 1 d . . . . .
O1D O 0.62568(19) 0.48046(8) 0.28615(11) 0.0256(6) Uani 1 1 d . . . . .
O2D O 0.58735(17) 0.47706(8) 0.16454(11) 0.0218(5) Uani 1 1 d . . . . .
C1D C 0.6780(3) 0.49380(13) 0.34132(17) 0.0304(9) Uani 1 1 d . . . . .
H1D H 0.7260 0.5141 0.3348 0.046 Uiso 1 1 calc R U . . .
H1E H 0.7096 0.4700 0.3625 0.046 Uiso 1 1 calc R U . . .
H1F H 0.6344 0.5064 0.3645 0.046 Uiso 1 1 calc R U . . .
C2D C 0.5819(3) 0.51405(11) 0.25206(16) 0.0230(8) Uani 1 1 d . . . . .
H2C H 0.6312 0.5332 0.2426 0.028 Uiso 1 1 calc R U . . .
H2D H 0.5403 0.5295 0.2744 0.028 Uiso 1 1 calc R U . . .
C3D C 0.5244(2) 0.49732(11) 0.19679(16) 0.0214(8) Uani 1 1 d . . . . .
H3C H 0.4763 0.4775 0.2062 0.026 Uiso 1 1 calc R U . . .
H3D H 0.4907 0.5201 0.1733 0.026 Uiso 1 1 calc R U . . .
C4D C 0.5386(3) 0.46242(12) 0.10965(17) 0.0301(9) Uani 1 1 d . . . . .
H4D H 0.4868 0.4440 0.1159 0.045 Uiso 1 1 calc R U . . .
H4E H 0.5832 0.4473 0.0897 0.045 Uiso 1 1 calc R U . . .
H4F H 0.5123 0.4859 0.0854 0.045 Uiso 1 1 calc R U . . .
O3D O 0.73086(18) 0.39291(7) 0.14968(11) 0.0231(6) Uani 1 1 d . . . . .
O4D O 0.61976(17) 0.38002(7) 0.23213(11) 0.0228(5) Uani 1 1 d . . . . .
C5D C 0.8219(3) 0.39068(13) 0.1329(2) 0.0349(10) Uani 1 1 d . . . . .
H5D H 0.8651 0.3745 0.1620 0.052 Uiso 1 1 calc R U . . .
H5E H 0.8475 0.4187 0.1307 0.052 Uiso 1 1 calc R U . . .
H5F H 0.8160 0.3773 0.0945 0.052 Uiso 1 1 calc R U . . .
C6D C 0.6930(3) 0.35278(11) 0.15681(17) 0.0251(8) Uani 1 1 d . . . . .
H6C H 0.7386 0.3365 0.1851 0.030 Uiso 1 1 calc R U . . .
H6D H 0.6819 0.3380 0.1189 0.030 Uiso 1 1 calc R U . . .
C7D C 0.6014(3) 0.35768(11) 0.17889(17) 0.0246(8) Uani 1 1 d . . . . .
H7C H 0.5548 0.3728 0.1498 0.029 Uiso 1 1 calc R U . . .
H7D H 0.5746 0.3302 0.1854 0.029 Uiso 1 1 calc R U . . .
C8D C 0.5397(3) 0.38248(13) 0.2608(2) 0.0353(10) Uani 1 1 d . . . . .
H8D H 0.4858 0.3946 0.2341 0.053 Uiso 1 1 calc R U . . .
H8E H 0.5554 0.3999 0.2957 0.053 Uiso 1 1 calc R U . . .
H8F H 0.5227 0.3547 0.2723 0.053 Uiso 1 1 calc R U . . .
O5D O 0.8430(6) 0.4804(2) 0.2243(3) 0.0225(15) Uani 0.579(8) 1 d D U P B 1
O6D O 0.8382(6) 0.4108(3) 0.2890(5) 0.018(2) Uani 0.579(8) 1 d D U P B 1
C9D C 0.8304(11) 0.5228(4) 0.2075(7) 0.026(2) Uani 0.579(8) 1 d D U P B 1
H9G H 0.7826 0.5250 0.1718 0.039 Uiso 0.579(8) 1 calc R U P B 1
H9H H 0.8910 0.5342 0.2003 0.039 Uiso 0.579(8) 1 calc R U P B 1
H9K H 0.8090 0.5385 0.2390 0.039 Uiso 0.579(8) 1 calc R U P B 1
C10D C 0.9044(7) 0.4771(3) 0.2802(5) 0.021(2) Uani 0.579(8) 1 d D U P B 1
H10E H 0.8743 0.4904 0.3108 0.026 Uiso 0.579(8) 1 calc R U P B 1
H10F H 0.9656 0.4913 0.2790 0.026 Uiso 0.579(8) 1 calc R U P B 1
C11D C 0.9215(5) 0.4321(2) 0.2939(4) 0.0269(15) Uani 0.579(8) 1 d D U P B 1
H11C H 0.9607 0.4202 0.2668 0.032 Uiso 0.579(8) 1 calc R U P B 1
H11D H 0.9574 0.4292 0.3343 0.032 Uiso 0.579(8) 1 calc R U P B 1
C12D C 0.8463(7) 0.3702(3) 0.3092(4) 0.0325(18) Uani 0.579(8) 1 d D U P B 1
H12D H 0.8765 0.3700 0.3506 0.049 Uiso 0.579(8) 1 calc R U P B 1
H12E H 0.8852 0.3543 0.2863 0.049 Uiso 0.579(8) 1 calc R U P B 1
H12F H 0.7828 0.3578 0.3051 0.049 Uiso 0.579(8) 1 calc R U P B 1
O5* O 0.8322(9) 0.4864(4) 0.2432(4) 0.0225(15) Uani 0.421(8) 1 d D U P B 2
O6* O 0.8277(9) 0.4144(4) 0.3005(7) 0.018(2) Uani 0.421(8) 1 d D U P B 2
C9* C 0.8433(16) 0.5184(5) 0.2024(10) 0.026(2) Uani 0.421(8) 1 d D U P B 2
H9L H 0.8858 0.5089 0.1762 0.039 Uiso 0.421(8) 1 calc R U P B 2
H9M H 0.8706 0.5430 0.2238 0.039 Uiso 0.421(8) 1 calc R U P B 2
H9N H 0.7811 0.5254 0.1793 0.039 Uiso 0.421(8) 1 calc R U P B 2
C10* C 0.9225(9) 0.4712(5) 0.2725(7) 0.021(2) Uani 0.421(8) 1 d D U P B 2
H10G H 0.9618 0.4942 0.2919 0.026 Uiso 0.421(8) 1 calc R U P B 2
H10H H 0.9573 0.4578 0.2442 0.026 Uiso 0.421(8) 1 calc R U P B 2
C11* C 0.9026(8) 0.4403(3) 0.3173(5) 0.0269(15) Uani 0.421(8) 1 d D U P B 2
H11E H 0.9605 0.4233 0.3291 0.032 Uiso 0.421(8) 1 calc R U P B 2
H11F H 0.8913 0.4557 0.3523 0.032 Uiso 0.421(8) 1 calc R U P B 2
C12* C 0.8279(9) 0.3762(4) 0.3280(6) 0.0325(18) Uani 0.421(8) 1 d D U P B 2
H12G H 0.8145 0.3800 0.3677 0.049 Uiso 0.421(8) 1 calc R U P B 2
H12H H 0.8904 0.3631 0.3301 0.049 Uiso 0.421(8) 1 calc R U P B 2
H12I H 0.7788 0.3584 0.3056 0.049 Uiso 0.421(8) 1 calc R U P B 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
Nd1A N1A 2.564(3) . ?
Nd1A N4A 2.587(3) . ?
Nd1A N3A 2.587(3) . ?
Nd1A N2A 2.612(3) . ?
Nd1A S5A 2.8659(9) . ?
Nd1A S3A 2.8861(9) . ?
Nd1A S7A 2.8890(9) . ?
Nd1A S1A 2.8939(9) . ?
Nd1A C1A 2.972(3) . ?
Nd1A C15A 3.017(3) . ?
Nd1A C22A 3.019(3) . ?
Nd1A C8A 3.056(3) . ?
S1A C1A 1.692(4) . ?
S2A C2A 1.741(4) . ?
S2A C1A 1.767(3) . ?
N1A C1A 1.326(4) . ?
N1A C3A 1.383(4) . ?
C2A C7A 1.379(5) . ?
C2A C3A 1.406(5) . ?
C3A C4A 1.392(5) . ?
C4A F1A 1.343(4) . ?
C4A C5A 1.366(5) . ?
C5A F2A 1.344(4) . ?
C5A C6A 1.390(5) . ?
C6A F3A 1.344(4) . ?
C6A C7A 1.374(5) . ?
C7A F4A 1.341(4) . ?
S3A C8A 1.701(3) . ?
S4A C9A 1.736(4) . ?
S4A C8A 1.760(3) . ?
N2A C8A 1.322(4) . ?
N2A C10A 1.387(4) . ?
C9A C14A 1.374(5) . ?
C9A C10A 1.409(5) . ?
C10A C11A 1.386(5) . ?
C11A F5A 1.338(4) . ?
C11A C12A 1.386(5) . ?
C12A F6A 1.339(4) . ?
C12A C13A 1.379(6) . ?
C13A F7A 1.345(4) . ?
C13A C14A 1.369(6) . ?
C14A F8A 1.345(5) . ?
S5A C15A 1.696(3) . ?
S6A C16A 1.736(4) . ?
S6A C15A 1.763(3) . ?
N3A C15A 1.317(4) . ?
N3A C17A 1.385(4) . ?
C16A C21A 1.373(5) . ?
C16A C17A 1.405(5) . ?
C17A C18A 1.386(5) . ?
C18A F9A 1.343(4) . ?
C18A C19A 1.376(5) . ?
C19A F10A 1.345(4) . ?
C19A C20A 1.380(6) . ?
C20A F11A 1.338(4) . ?
C20A C21A 1.380(6) . ?
C21A F12A 1.343(5) . ?
S7A C22A 1.700(4) . ?
S8A C23A 1.739(4) . ?
S8A C22A 1.761(4) . ?
N4A C22A 1.323(4) . ?
N4A C24A 1.384(4) . ?
C23A C28A 1.371(5) . ?
C23A C24A 1.407(5) . ?
C24A C25A 1.388(5) . ?
C25A F13A 1.339(4) . ?
C25A C26A 1.375(5) . ?
C26A F14A 1.347(4) . ?
C26A C27A 1.382(5) . ?
C27A F15A 1.341(4) . ?
C27A C28A 1.372(6) . ?
C28A F16A 1.349(4) . ?
Nd1B N2B 2.580(3) . ?
Nd1B N1B 2.591(3) . ?
Nd1B N3B 2.592(3) . ?
Nd1B N4B 2.593(3) . ?
Nd1B S5B 2.8634(10) . ?
Nd1B S7B 2.8707(10) . ?
Nd1B S3B 2.8874(10) . ?
Nd1B S1B 2.8961(9) . ?
Nd1B C15B 2.963(3) . ?
Nd1B C8B 2.996(4) . ?
Nd1B C1B 3.037(3) . ?
Nd1B C22B 3.037(4) . ?
S1B C1B 1.695(4) . ?
S2B C2B 1.739(4) . ?
S2B C1B 1.761(4) . ?
N1B C1B 1.326(4) . ?
N1B C3B 1.392(5) . ?
C2B C7B 1.375(5) . ?
C2B C3B 1.409(5) . ?
C3B C4B 1.385(5) . ?
C4B F1B 1.337(4) . ?
C4B C5B 1.376(5) . ?
C5B F2B 1.345(4) . ?
C5B C6B 1.382(6) . ?
C6B F3B 1.342(4) . ?
C6B C7B 1.370(6) . ?
C7B F4B 1.345(4) . ?
S3B C8B 1.694(4) . ?
S4B C9B 1.733(5) . ?
S4B C8B 1.768(4) . ?
N2B C8B 1.314(5) . ?
N2B C10B 1.389(5) . ?
C9B C14B 1.383(6) . ?
C9B C10B 1.407(5) . ?
C10B C11B 1.391(5) . ?
C11B F5B 1.330(4) . ?
C11B C12B 1.374(6) . ?
C12B F6B 1.342(5) . ?
C12B C13B 1.376(6) . ?
C13B F7B 1.344(5) . ?
C13B C14B 1.355(7) . ?
C14B F8B 1.351(5) . ?
S5B C15B 1.693(4) . ?
S6B C16B 1.735(4) . ?
S6B C15B 1.758(4) . ?
N3B C15B 1.336(4) . ?
N3B C17B 1.384(4) . ?
C16B C21B 1.378(5) . ?
C16B C17B 1.403(5) . ?
C17B C18B 1.384(5) . ?
C18B F9B 1.343(4) . ?
C18B C19B 1.378(5) . ?
C19B F10B 1.340(5) . ?
C19B C20B 1.385(6) . ?
C20B F11B 1.341(5) . ?
C20B C21B 1.370(6) . ?
C21B F12B 1.348(5) . ?
S7B C22B 1.699(4) . ?
S8B C23B 1.726(4) . ?
S8B C22B 1.755(4) . ?
N4B C22B 1.319(5) . ?
N4B C24B 1.384(5) . ?
C23B C28B 1.384(6) . ?
C23B C24B 1.410(5) . ?
C24B C25B 1.387(5) . ?
C25B F13B 1.339(4) . ?
C25B C26B 1.378(5) . ?
C26B F14B 1.342(5) . ?
C26B C27B 1.383(6) . ?
C27B F15B 1.343(5) . ?
C27B C28B 1.368(7) . ?
C28B F16B 1.347(5) . ?
Na1C O2C 2.289(3) . ?
Na1C O6^ 2.30(2) . ?
Na1C O6C 2.33(2) . ?
Na1C O4C 2.344(3) . ?
Na1C O3C 2.347(3) . ?
Na1C O1C 2.384(3) . ?
Na1C O5^ 2.392(12) . ?
Na1C O5C 2.395(14) . ?
Na1C C2C 3.045(4) . ?
O1C C2C 1.404(5) . ?
O1C C1C 1.413(5) . ?
O2C C4C 1.408(5) . ?
O2C C3C 1.425(5) . ?
C1C H1A 0.9800 . ?
C1C H1B 0.9800 . ?
C1C H1C 0.9800 . ?
C2C C3C 1.486(6) . ?
C2C H2A 0.9900 . ?
C2C H2B 0.9900 . ?
C3C H3A 0.9900 . ?
C3C H3B 0.9900 . ?
C4C H4A 0.9800 . ?
C4C H4B 0.9800 . ?
C4C H4C 0.9800 . ?
O3C C5C 1.418(5) . ?
O3C C6C 1.431(5) . ?
O4C C7C 1.419(5) . ?
O4C C8C 1.429(5) . ?
C5C H5A 0.9800 . ?
C5C H5B 0.9800 . ?
C5C H5C 0.9800 . ?
C6C C7C 1.488(6) . ?
C6C H6A 0.9900 . ?
C6C H6B 0.9900 . ?
C7C H7A 0.9900 . ?
C7C H7B 0.9900 . ?
C8C H8A 0.9800 . ?
C8C H8B 0.9800 . ?
C8C H8C 0.9800 . ?
O5C C9C 1.408(7) . ?
O5C C10C 1.423(8) . ?
O6C C11C 1.399(7) . ?
O6C C12C 1.404(7) . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C C11C 1.461(9) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C11C H11G 0.9900 . ?
C11C H11H 0.9900 . ?
C12C H12A 0.9800 . ?
C12C H12B 0.9800 . ?
C12C H12C 0.9800 . ?
O5^ C9^ 1.409(7) . ?
O5^ C10^ 1.424(8) . ?
O6^ C11^ 1.399(7) . ?
O6^ C12^ 1.404(7) . ?
C9^ H9^A 0.9800 . ?
C9^ H9^B 0.9800 . ?
C9^ H9^C 0.9800 . ?
C10^ C11^ 1.462(9) . ?
C10^ H10C 0.9900 . ?
C10^ H10D 0.9900 . ?
C11^ H11A 0.9900 . ?
C11^ H11B 0.9900 . ?
C12^ H12J 0.9800 . ?
C12^ H12K 0.9800 . ?
C12^ H12L 0.9800 . ?
Na1D O5* 2.309(13) . ?
Na1D O4D 2.323(3) . ?
Na1D O5D 2.332(9) . ?
Na1D O6D 2.346(10) . ?
Na1D O6* 2.357(14) . ?
Na1D O3D 2.362(3) . ?
Na1D O2D 2.368(3) . ?
Na1D O1D 2.407(3) . ?
Na1D C10D 3.110(11) . ?
O1D C2D 1.422(4) . ?
O1D C1D 1.431(4) . ?
O2D C4D 1.421(4) . ?
O2D C3D 1.425(4) . ?
C1D H1D 0.9800 . ?
C1D H1E 0.9800 . ?
C1D H1F 0.9800 . ?
C2D C3D 1.497(5) . ?
C2D H2C 0.9900 . ?
C2D H2D 0.9900 . ?
C3D H3C 0.9900 . ?
C3D H3D 0.9900 . ?
C4D H4D 0.9800 . ?
C4D H4E 0.9800 . ?
C4D H4F 0.9800 . ?
O3D C5D 1.421(5) . ?
O3D C6D 1.427(4) . ?
O4D C7D 1.415(4) . ?
O4D C8D 1.420(4) . ?
C5D H5D 0.9800 . ?
C5D H5E 0.9800 . ?
C5D H5F 0.9800 . ?
C6D C7D 1.493(5) . ?
C6D H6C 0.9900 . ?
C6D H6D 0.9900 . ?
C7D H7C 0.9900 . ?
C7D H7D 0.9900 . ?
C8D H8D 0.9800 . ?
C8D H8E 0.9800 . ?
C8D H8F 0.9800 . ?
O5D C9D 1.430(7) . ?
O5D C10D 1.435(7) . ?
O6D C11D 1.361(6) . ?
O6D C12D 1.392(5) . ?
C9D H9G 0.9800 . ?
C9D H9H 0.9800 . ?
C9D H9K 0.9800 . ?
C10D C11D 1.502(8) . ?
C10D H10E 0.9900 . ?
C10D H10F 0.9900 . ?
C11D H11C 0.9900 . ?
C11D H11D 0.9900 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
O5* C9* 1.431(8) . ?
O5* C10* 1.434(7) . ?
O6* C11* 1.361(6) . ?
O6* C12* 1.392(6) . ?
C9* H9L 0.9800 . ?
C9* H9M 0.9800 . ?
C9* H9N 0.9800 . ?
C10* C11* 1.502(8) . ?
C10* H10G 0.9900 . ?
C10* H10H 0.9900 . ?
C11* H11E 0.9900 . ?
C11* H11F 0.9900 . ?
C12* H12G 0.9800 . ?
C12* H12H 0.9800 . ?
C12* H12I 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
N1A Nd1A N4A 106.99(9) . . ?
N1A Nd1A N3A 163.23(9) . . ?
N4A Nd1A N3A 77.27(9) . . ?
N1A Nd1A N2A 77.15(9) . . ?
N4A Nd1A N2A 164.69(9) . . ?
N3A Nd1A N2A 103.12(9) . . ?
N1A Nd1A S5A 138.01(6) . . ?
N4A Nd1A S5A 80.14(7) . . ?
N3A Nd1A S5A 58.22(6) . . ?
N2A Nd1A S5A 87.07(6) . . ?
N1A Nd1A S3A 79.58(6) . . ?
N4A Nd1A S3A 137.16(7) . . ?
N3A Nd1A S3A 86.42(7) . . ?
N2A Nd1A S3A 57.64(6) . . ?
S5A Nd1A S3A 123.59(3) . . ?
N1A Nd1A S7A 87.76(6) . . ?
N4A Nd1A S7A 57.90(7) . . ?
N3A Nd1A S7A 80.84(6) . . ?
N2A Nd1A S7A 137.40(6) . . ?
S5A Nd1A S7A 127.23(3) . . ?
S3A Nd1A S7A 80.69(3) . . ?
N1A Nd1A S1A 58.11(6) . . ?
N4A Nd1A S1A 89.26(7) . . ?
N3A Nd1A S1A 138.66(6) . . ?
N2A Nd1A S1A 80.43(6) . . ?
S5A Nd1A S1A 81.18(3) . . ?
S3A Nd1A S1A 126.38(3) . . ?
S7A Nd1A S1A 124.30(3) . . ?
N1A Nd1A C1A 26.43(9) . . ?
N4A Nd1A C1A 107.56(9) . . ?
N3A Nd1A C1A 168.42(9) . . ?
N2A Nd1A C1A 69.37(9) . . ?
S5A Nd1A C1A 111.59(7) . . ?
S3A Nd1A C1A 96.27(7) . . ?
S7A Nd1A C1A 110.69(7) . . ?
S1A Nd1A C1A 33.50(7) . . ?
N1A Nd1A C15A 171.01(9) . . ?
N4A Nd1A C15A 71.53(9) . . ?
N3A Nd1A C15A 25.75(9) . . ?
N2A Nd1A C15A 102.01(9) . . ?
S5A Nd1A C15A 33.38(7) . . ?
S3A Nd1A C15A 107.68(7) . . ?
S7A Nd1A C15A 98.51(7) . . ?
S1A Nd1A C15A 112.91(7) . . ?
C1A Nd1A C15A 144.86(9) . . ?
N1A Nd1A C22A 105.65(9) . . ?
N4A Nd1A C22A 25.85(9) . . ?
N3A Nd1A C22A 70.86(9) . . ?
N2A Nd1A C22A 168.36(9) . . ?
S5A Nd1A C22A 97.56(7) . . ?
S3A Nd1A C22A 111.32(7) . . ?
S7A Nd1A C22A 33.36(7) . . ?
S1A Nd1A C22A 110.77(7) . . ?
C1A Nd1A C22A 118.08(9) . . ?
C15A Nd1A C22A 77.00(9) . . ?
N1A Nd1A C8A 71.16(9) . . ?
N4A Nd1A C8A 169.83(9) . . ?
N3A Nd1A C8A 101.70(9) . . ?
N2A Nd1A C8A 25.47(9) . . ?
S5A Nd1A C8A 108.09(7) . . ?
S3A Nd1A C8A 33.11(7) . . ?
S7A Nd1A C8A 111.94(7) . . ?
S1A Nd1A C8A 97.79(7) . . ?
C1A Nd1A C8A 75.43(9) . . ?
C15A Nd1A C8A 111.89(9) . . ?
C22A Nd1A C8A 144.18(9) . . ?
C1A S1A Nd1A 75.78(12) . . ?
C2A S2A C1A 89.70(17) . . ?
C1A N1A C3A 111.8(3) . . ?
C1A N1A Nd1A 94.2(2) . . ?
C3A N1A Nd1A 136.4(2) . . ?
N1A C1A S1A 123.7(3) . . ?
N1A C1A S2A 113.9(3) . . ?
S1A C1A S2A 122.3(2) . . ?
N1A C1A Nd1A 59.38(17) . . ?
S1A C1A Nd1A 70.72(12) . . ?
S2A C1A Nd1A 147.59(17) . . ?
C7A C2A C3A 121.1(3) . . ?
C7A C2A S2A 129.4(3) . . ?
C3A C2A S2A 109.4(3) . . ?
N1A C3A C4A 126.3(3) . . ?
N1A C3A C2A 115.2(3) . . ?
C4A C3A C2A 118.5(3) . . ?
F1A C4A C5A 119.3(3) . . ?
F1A C4A C3A 120.7(3) . . ?
C5A C4A C3A 120.0(3) . . ?
F2A C5A C4A 120.6(3) . . ?
F2A C5A C6A 118.6(3) . . ?
C4A C5A C6A 120.8(3) . . ?
F3A C6A C7A 120.6(3) . . ?
F3A C6A C5A 119.1(3) . . ?
C7A C6A C5A 120.3(3) . . ?
F4A C7A C6A 120.1(3) . . ?
F4A C7A C2A 120.7(3) . . ?
C6A C7A C2A 119.1(3) . . ?
C8A S3A Nd1A 78.93(12) . . ?
C9A S4A C8A 89.55(17) . . ?
C8A N2A C10A 111.2(3) . . ?
C8A N2A Nd1A 96.4(2) . . ?
C10A N2A Nd1A 144.9(2) . . ?
N2A C8A S3A 122.9(3) . . ?
N2A C8A S4A 114.6(2) . . ?
S3A C8A S4A 122.5(2) . . ?
N2A C8A Nd1A 58.15(17) . . ?
S3A C8A Nd1A 67.97(11) . . ?
S4A C8A Nd1A 157.79(17) . . ?
C14A C9A C10A 121.0(4) . . ?
C14A C9A S4A 129.4(3) . . ?
C10A C9A S4A 109.6(3) . . ?
C11A C10A N2A 126.6(3) . . ?
C11A C10A C9A 118.4(3) . . ?
N2A C10A C9A 115.0(3) . . ?
F5A C11A C12A 118.6(3) . . ?
F5A C11A C10A 121.5(3) . . ?
C12A C11A C10A 119.9(4) . . ?
F6A C12A C13A 119.6(3) . . ?
F6A C12A C11A 119.7(4) . . ?
C13A C12A C11A 120.7(4) . . ?
F7A C13A C14A 120.7(4) . . ?
F7A C13A C12A 119.1(4) . . ?
C14A C13A C12A 120.2(4) . . ?
F8A C14A C13A 120.0(4) . . ?
F8A C14A C9A 120.2(4) . . ?
C13A C14A C9A 119.8(4) . . ?
C15A S5A Nd1A 78.22(12) . . ?
C16A S6A C15A 89.13(17) . . ?
C15A N3A C17A 111.5(3) . . ?
C15A N3A Nd1A 95.7(2) . . ?
C17A N3A Nd1A 143.6(2) . . ?
N3A C15A S5A 123.8(3) . . ?
N3A C15A S6A 114.7(3) . . ?
S5A C15A S6A 121.4(2) . . ?
N3A C15A Nd1A 58.56(18) . . ?
S5A C15A Nd1A 68.41(11) . . ?
S6A C15A Nd1A 157.57(18) . . ?
C21A C16A C17A 121.7(4) . . ?
C21A C16A S6A 128.3(3) . . ?
C17A C16A S6A 110.0(3) . . ?
N3A C17A C18A 127.1(3) . . ?
N3A C17A C16A 114.7(3) . . ?
C18A C17A C16A 118.1(3) . . ?
F9A C18A C19A 118.9(3) . . ?
F9A C18A C17A 121.2(3) . . ?
C19A C18A C17A 119.9(4) . . ?
F10A C19A C18A 120.1(4) . . ?
F10A C19A C20A 118.6(3) . . ?
C18A C19A C20A 121.3(4) . . ?
F11A C20A C19A 120.1(4) . . ?
F11A C20A C21A 120.1(4) . . ?
C19A C20A C21A 119.7(4) . . ?
F12A C21A C16A 120.4(4) . . ?
F12A C21A C20A 120.4(4) . . ?
C16A C21A C20A 119.2(4) . . ?
C22A S7A Nd1A 77.53(12) . . ?
C23A S8A C22A 89.42(17) . . ?
C22A N4A C24A 111.5(3) . . ?
C22A N4A Nd1A 95.6(2) . . ?
C24A N4A Nd1A 139.8(2) . . ?
N4A C22A S7A 123.1(3) . . ?
N4A C22A S8A 114.5(3) . . ?
S7A C22A S8A 122.4(2) . . ?
N4A C22A Nd1A 58.51(18) . . ?
S7A C22A Nd1A 69.12(11) . . ?
S8A C22A Nd1A 153.12(18) . . ?
C28A C23A C24A 120.9(3) . . ?
C28A C23A S8A 129.4(3) . . ?
C24A C23A S8A 109.7(3) . . ?
N4A C24A C25A 126.7(3) . . ?
N4A C24A C23A 114.9(3) . . ?
C25A C24A C23A 118.4(3) . . ?
F13A C25A C26A 119.4(3) . . ?
F13A C25A C24A 120.7(3) . . ?
C26A C25A C24A 119.8(3) . . ?
F14A C26A C25A 120.0(3) . . ?
F14A C26A C27A 118.9(3) . . ?
C25A C26A C27A 121.1(4) . . ?
F15A C27A C28A 121.0(4) . . ?
F15A C27A C26A 119.3(4) . . ?
C28A C27A C26A 119.7(4) . . ?
F16A C28A C23A 121.0(4) . . ?
F16A C28A C27A 119.0(4) . . ?
C23A C28A C27A 120.0(4) . . ?
N2B Nd1B N1B 78.34(9) . . ?
N2B Nd1B N3B 109.71(10) . . ?
N1B Nd1B N3B 163.51(9) . . ?
N2B Nd1B N4B 165.49(10) . . ?
N1B Nd1B N4B 100.57(9) . . ?
N3B Nd1B N4B 75.27(9) . . ?
N2B Nd1B S5B 87.46(7) . . ?
N1B Nd1B S5B 137.69(7) . . ?
N3B Nd1B S5B 58.42(7) . . ?
N4B Nd1B S5B 83.77(7) . . ?
N2B Nd1B S7B 135.33(7) . . ?
N1B Nd1B S7B 84.38(7) . . ?
N3B Nd1B S7B 79.90(7) . . ?
N4B Nd1B S7B 58.21(7) . . ?
S5B Nd1B S7B 130.06(3) . . ?
N2B Nd1B S3B 57.77(7) . . ?
N1B Nd1B S3B 80.90(7) . . ?
N3B Nd1B S3B 91.22(7) . . ?
N4B Nd1B S3B 136.63(7) . . ?
S5B Nd1B S3B 123.99(3) . . ?
S7B Nd1B S3B 79.09(3) . . ?
N2B Nd1B S1B 79.34(7) . . ?
N1B Nd1B S1B 57.75(7) . . ?
N3B Nd1B S1B 136.71(7) . . ?
N4B Nd1B S1B 87.82(7) . . ?
S5B Nd1B S1B 80.63(3) . . ?
S7B Nd1B S1B 124.11(3) . . ?
S3B Nd1B S1B 125.90(3) . . ?
N2B Nd1B C15B 108.62(10) . . ?
N1B Nd1B C15B 165.32(9) . . ?
N3B Nd1B C15B 26.79(9) . . ?
N4B Nd1B C15B 69.36(9) . . ?
S5B Nd1B C15B 33.73(7) . . ?
S7B Nd1B C15B 98.33(7) . . ?
S3B Nd1B C15B 113.77(7) . . ?
S1B Nd1B C15B 109.95(7) . . ?
N2B Nd1B C8B 25.91(10) . . ?
N1B Nd1B C8B 71.01(10) . . ?
N3B Nd1B C8B 109.67(10) . . ?
N4B Nd1B C8B 166.40(10) . . ?
S5B Nd1B C8B 109.70(8) . . ?
S7B Nd1B C8B 109.42(8) . . ?
S3B Nd1B C8B 33.41(8) . . ?
S1B Nd1B C8B 96.08(8) . . ?
C15B Nd1B C8B 120.85(10) . . ?
N2B Nd1B C1B 71.41(10) . . ?
N1B Nd1B C1B 25.72(9) . . ?
N3B Nd1B C1B 169.80(9) . . ?
N4B Nd1B C1B 101.25(9) . . ?
S5B Nd1B C1B 111.97(7) . . ?
S7B Nd1B C1B 106.65(7) . . ?
S3B Nd1B C1B 97.65(7) . . ?
S1B Nd1B C1B 33.09(7) . . ?
C15B Nd1B C1B 143.02(10) . . ?
C8B Nd1B C1B 75.95(10) . . ?
N2B Nd1B C22B 168.57(10) . . ?
N1B Nd1B C22B 98.16(9) . . ?
N3B Nd1B C22B 71.06(9) . . ?
N4B Nd1B C22B 25.56(10) . . ?
S5B Nd1B C22B 102.08(7) . . ?
S7B Nd1B C22B 33.27(8) . . ?
S3B Nd1B C22B 111.07(8) . . ?
S1B Nd1B C22B 108.18(7) . . ?
C15B Nd1B C22B 77.38(10) . . ?
C8B Nd1B C22B 142.67(11) . . ?
C1B Nd1B C22B 109.97(9) . . ?
C1B S1B Nd1B 78.02(12) . . ?
C2B S2B C1B 89.75(17) . . ?
C1B N1B C3B 111.6(3) . . ?
C1B N1B Nd1B 96.3(2) . . ?
C3B N1B Nd1B 141.4(2) . . ?
N1B C1B S1B 123.2(3) . . ?
N1B C1B S2B 114.3(3) . . ?
S1B C1B S2B 122.5(2) . . ?
N1B C1B Nd1B 58.00(18) . . ?
S1B C1B Nd1B 68.89(12) . . ?
S2B C1B Nd1B 155.75(18) . . ?
C7B C2B C3B 120.6(4) . . ?
C7B C2B S2B 129.7(3) . . ?
C3B C2B S2B 109.7(3) . . ?
C4B C3B N1B 126.5(3) . . ?
C4B C3B C2B 118.7(3) . . ?
N1B C3B C2B 114.7(3) . . ?
F1B C4B C5B 118.9(3) . . ?
F1B C4B C3B 121.3(3) . . ?
C5B C4B C3B 119.8(3) . . ?
F2B C5B C4B 120.1(4) . . ?
F2B C5B C6B 119.1(3) . . ?
C4B C5B C6B 120.9(4) . . ?
F3B C6B C7B 120.7(4) . . ?
F3B C6B C5B 119.1(4) . . ?
C7B C6B C5B 120.2(4) . . ?
F4B C7B C6B 119.7(4) . . ?
F4B C7B C2B 120.5(4) . . ?
C6B C7B C2B 119.8(4) . . ?
C8B S3B Nd1B 76.81(13) . . ?
C9B S4B C8B 89.79(19) . . ?
C8B N2B C10B 111.9(3) . . ?
C8B N2B Nd1B 95.0(2) . . ?
C10B N2B Nd1B 137.8(2) . . ?
N2B C8B S3B 123.4(3) . . ?
N2B C8B S4B 113.9(3) . . ?
S3B C8B S4B 122.4(2) . . ?
N2B C8B Nd1B 59.10(19) . . ?
S3B C8B Nd1B 69.78(13) . . ?
S4B C8B Nd1B 149.5(2) . . ?
C14B C9B C10B 120.4(4) . . ?
C14B C9B S4B 130.1(3) . . ?
C10B C9B S4B 109.5(3) . . ?
N2B C10B C11B 126.6(3) . . ?
N2B C10B C9B 114.9(4) . . ?
C11B C10B C9B 118.5(4) . . ?
F5B C11B C12B 120.0(4) . . ?
F5B C11B C10B 120.6(3) . . ?
C12B C11B C10B 119.5(4) . . ?
F6B C12B C11B 120.1(4) . . ?
F6B C12B C13B 118.6(4) . . ?
C11B C12B C13B 121.3(4) . . ?
F7B C13B C14B 121.2(4) . . ?
F7B C13B C12B 118.7(4) . . ?
C14B C13B C12B 120.1(4) . . ?
F8B C14B C13B 120.6(4) . . ?
F8B C14B C9B 119.3(5) . . ?
C13B C14B C9B 120.1(4) . . ?
C15B S5B Nd1B 76.36(12) . . ?
C16B S6B C15B 89.75(17) . . ?
C15B N3B C17B 111.2(3) . . ?
C15B N3B Nd1B 92.3(2) . . ?
C17B N3B Nd1B 138.4(2) . . ?
N3B C15B S5B 123.4(3) . . ?
N3B C15B S6B 114.1(3) . . ?
S5B C15B S6B 122.4(2) . . ?
N3B C15B Nd1B 60.94(18) . . ?
S5B C15B Nd1B 69.91(12) . . ?
S6B C15B Nd1B 147.74(17) . . ?
C21B C16B C17B 120.8(4) . . ?
C21B C16B S6B 129.4(3) . . ?
C17B C16B S6B 109.8(3) . . ?
N3B C17B C18B 126.0(3) . . ?
N3B C17B C16B 115.2(3) . . ?
C18B C17B C16B 118.8(3) . . ?
F9B C18B C19B 118.9(3) . . ?
F9B C18B C17B 121.3(3) . . ?
C19B C18B C17B 119.8(4) . . ?
F10B C19B C18B 120.1(4) . . ?
F10B C19B C20B 119.2(4) . . ?
C18B C19B C20B 120.7(4) . . ?
F11B C20B C21B 120.3(4) . . ?
F11B C20B C19B 119.6(4) . . ?
C21B C20B C19B 120.1(4) . . ?
F12B C21B C20B 120.4(4) . . ?
F12B C21B C16B 120.0(4) . . ?
C20B C21B C16B 119.6(4) . . ?
C22B S7B Nd1B 78.75(13) . . ?
C23B S8B C22B 89.37(18) . . ?
C22B N4B C24B 111.6(3) . . ?
C22B N4B Nd1B 96.4(2) . . ?
C24B N4B Nd1B 145.8(2) . . ?
N4B C22B S7B 123.9(3) . . ?
N4B C22B S8B 114.6(3) . . ?
S7B C22B S8B 121.4(2) . . ?
N4B C22B Nd1B 58.03(19) . . ?
S7B C22B Nd1B 67.98(12) . . ?
S8B C22B Nd1B 160.14(19) . . ?
C28B C23B C24B 120.2(4) . . ?
C28B C23B S8B 129.6(3) . . ?
C24B C23B S8B 110.2(3) . . ?
N4B C24B C25B 126.9(3) . . ?
N4B C24B C23B 114.2(3) . . ?
C25B C24B C23B 118.9(3) . . ?
F13B C25B C26B 118.6(4) . . ?
F13B C25B C24B 121.6(3) . . ?
C26B C25B C24B 119.8(4) . . ?
F14B C26B C25B 119.9(4) . . ?
F14B C26B C27B 119.2(4) . . ?
C25B C26B C27B 120.9(4) . . ?
F15B C27B C28B 120.5(4) . . ?
F15B C27B C26B 119.3(4) . . ?
C28B C27B C26B 120.2(4) . . ?
F16B C28B C27B 120.0(4) . . ?
F16B C28B C23B 120.0(4) . . ?
C27B C28B C23B 120.0(4) . . ?
O2C Na1C O6^ 155.0(5) . . ?
O2C Na1C O6C 161.3(7) . . ?
O2C Na1C O4C 96.69(11) . . ?
O6^ Na1C O4C 100.3(7) . . ?
O6C Na1C O4C 98.8(8) . . ?
O2C Na1C O3C 100.16(11) . . ?
O6^ Na1C O3C 102.6(3) . . ?
O6C Na1C O3C 94.7(4) . . ?
O4C Na1C O3C 71.40(10) . . ?
O2C Na1C O1C 72.87(10) . . ?
O6^ Na1C O1C 93.8(7) . . ?
O6C Na1C O1C 94.0(8) . . ?
O4C Na1C O1C 163.69(12) . . ?
O3C Na1C O1C 97.65(11) . . ?
O2C Na1C O5^ 91.5(2) . . ?
O6^ Na1C O5^ 71.8(4) . . ?
O4C Na1C O5^ 85.4(3) . . ?
O3C Na1C O5^ 155.0(3) . . ?
O1C Na1C O5^ 106.9(3) . . ?
O2C Na1C O5C 98.5(3) . . ?
O6C Na1C O5C 69.8(4) . . ?
O4C Na1C O5C 95.0(4) . . ?
O3C Na1C O5C 158.0(3) . . ?
O1C Na1C O5C 98.9(4) . . ?
O2C Na1C C2C 50.78(11) . . ?
O6^ Na1C C2C 109.6(7) . . ?
O6C Na1C C2C 112.6(8) . . ?
O4C Na1C C2C 147.26(12) . . ?
O3C Na1C C2C 113.36(12) . . ?
O1C Na1C C2C 26.58(11) . . ?
O5^ Na1C C2C 91.2(3) . . ?
O5C Na1C C2C 87.5(4) . . ?
C2C O1C C1C 112.3(3) . . ?
C2C O1C Na1C 104.0(2) . . ?
C1C O1C Na1C 120.5(2) . . ?
C4C O2C C3C 113.2(3) . . ?
C4C O2C Na1C 124.7(3) . . ?
C3C O2C Na1C 113.9(2) . . ?
O1C C1C H1A 109.5 . . ?
O1C C1C H1B 109.5 . . ?
H1A C1C H1B 109.5 . . ?
O1C C1C H1C 109.5 . . ?
H1A C1C H1C 109.5 . . ?
H1B C1C H1C 109.5 . . ?
O1C C2C C3C 110.4(4) . . ?
O1C C2C Na1C 49.42(18) . . ?
C3C C2C Na1C 80.0(2) . . ?
O1C C2C H2A 109.6 . . ?
C3C C2C H2A 109.6 . . ?
Na1C C2C H2A 85.1 . . ?
O1C C2C H2B 109.6 . . ?
C3C C2C H2B 109.6 . . ?
Na1C C2C H2B 158.8 . . ?
H2A C2C H2B 108.1 . . ?
O2C C3C C2C 110.1(3) . . ?
O2C C3C H3A 109.6 . . ?
C2C C3C H3A 109.6 . . ?
O2C C3C H3B 109.6 . . ?
C2C C3C H3B 109.6 . . ?
H3A C3C H3B 108.1 . . ?
O2C C4C H4A 109.5 . . ?
O2C C4C H4B 109.5 . . ?
H4A C4C H4B 109.5 . . ?
O2C C4C H4C 109.5 . . ?
H4A C4C H4C 109.5 . . ?
H4B C4C H4C 109.5 . . ?
C5C O3C C6C 112.2(3) . . ?
C5C O3C Na1C 119.0(3) . . ?
C6C O3C Na1C 112.1(2) . . ?
C7C O4C C8C 112.2(3) . . ?
C7C O4C Na1C 111.2(2) . . ?
C8C O4C Na1C 119.5(2) . . ?
O3C C5C H5A 109.5 . . ?
O3C C5C H5B 109.5 . . ?
H5A C5C H5B 109.5 . . ?
O3C C5C H5C 109.5 . . ?
H5A C5C H5C 109.5 . . ?
H5B C5C H5C 109.5 . . ?
O3C C6C C7C 108.7(3) . . ?
O3C C6C H6A 109.9 . . ?
C7C C6C H6A 109.9 . . ?
O3C C6C H6B 109.9 . . ?
C7C C6C H6B 109.9 . . ?
H6A C6C H6B 108.3 . . ?
O4C C7C C6C 107.5(3) . . ?
O4C C7C H7A 110.2 . . ?
C6C C7C H7A 110.2 . . ?
O4C C7C H7B 110.2 . . ?
C6C C7C H7B 110.2 . . ?
H7A C7C H7B 108.5 . . ?
O4C C8C H8A 109.5 . . ?
O4C C8C H8B 109.5 . . ?
H8A C8C H8B 109.5 . . ?
O4C C8C H8C 109.5 . . ?
H8A C8C H8C 109.5 . . ?
H8B C8C H8C 109.5 . . ?
C9C O5C C10C 113.7(9) . . ?
C9C O5C Na1C 125.6(9) . . ?
C10C O5C Na1C 112.6(8) . . ?
C11C O6C C12C 112.1(14) . . ?
C11C O6C Na1C 116.9(13) . . ?
C12C O6C Na1C 120.0(16) . . ?
O5C C9C H9CA 109.5 . . ?
O5C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
O5C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
O5C C10C C11C 111.8(12) . . ?
O5C C10C H10A 109.3 . . ?
C11C C10C H10A 109.3 . . ?
O5C C10C H10B 109.3 . . ?
C11C C10C H10B 109.3 . . ?
H10A C10C H10B 107.9 . . ?
O6C C11C C10C 110.0(13) . . ?
O6C C11C H11G 109.7 . . ?
C10C C11C H11G 109.7 . . ?
O6C C11C H11H 109.7 . . ?
C10C C11C H11H 109.7 . . ?
H11G C11C H11H 108.2 . . ?
O6C C12C H12A 109.5 . . ?
O6C C12C H12B 109.5 . . ?
H12A C12C H12B 109.5 . . ?
O6C C12C H12C 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
C9^ O5^ C10^ 113.9(8) . . ?
C9^ O5^ Na1C 120.7(8) . . ?
C10^ O5^ Na1C 107.7(7) . . ?
C11^ O6^ C12^ 117.3(12) . . ?
C11^ O6^ Na1C 114.5(12) . . ?
C12^ O6^ Na1C 119.1(12) . . ?
O5^ C9^ H9^A 109.5 . . ?
O5^ C9^ H9^B 109.5 . . ?
H9^A C9^ H9^B 109.5 . . ?
O5^ C9^ H9^C 109.5 . . ?
H9^A C9^ H9^C 109.5 . . ?
H9^B C9^ H9^C 109.5 . . ?
O5^ C10^ C11^ 109.8(10) . . ?
O5^ C10^ H10C 109.7 . . ?
C11^ C10^ H10C 109.7 . . ?
O5^ C10^ H10D 109.7 . . ?
C11^ C10^ H10D 109.7 . . ?
H10C C10^ H10D 108.2 . . ?
O6^ C11^ C10^ 110.9(10) . . ?
O6^ C11^ H11A 109.5 . . ?
C10^ C11^ H11A 109.5 . . ?
O6^ C11^ H11B 109.5 . . ?
C10^ C11^ H11B 109.5 . . ?
H11A C11^ H11B 108.0 . . ?
O6^ C12^ H12J 109.5 . . ?
O6^ C12^ H12K 109.5 . . ?
H12J C12^ H12K 109.5 . . ?
O6^ C12^ H12L 109.5 . . ?
H12J C12^ H12L 109.5 . . ?
H12K C12^ H12L 109.5 . . ?
O5* Na1D O4D 160.0(3) . . ?
O4D Na1D O5D 158.6(2) . . ?
O4D Na1D O6D 90.55(18) . . ?
O5D Na1D O6D 70.9(2) . . ?
O5* Na1D O6* 70.3(4) . . ?
O4D Na1D O6* 89.7(2) . . ?
O5* Na1D O3D 111.1(3) . . ?
O4D Na1D O3D 71.00(9) . . ?
O5D Na1D O3D 98.22(19) . . ?
O6D Na1D O3D 91.6(3) . . ?
O6* Na1D O3D 99.3(4) . . ?
O5* Na1D O2D 103.0(3) . . ?
O4D Na1D O2D 96.61(10) . . ?
O5D Na1D O2D 102.7(2) . . ?
O6D Na1D O2D 172.1(2) . . ?
O6* Na1D O2D 166.5(4) . . ?
O3D Na1D O2D 94.01(10) . . ?
O5* Na1D O1D 88.0(3) . . ?
O4D Na1D O1D 94.63(10) . . ?
O5D Na1D O1D 100.3(2) . . ?
O6D Na1D O1D 104.9(3) . . ?
O6* Na1D O1D 96.6(5) . . ?
O3D Na1D O1D 158.44(11) . . ?
O2D Na1D O1D 71.18(9) . . ?
O4D Na1D C10D 139.27(16) . . ?
O5D Na1D C10D 25.9(2) . . ?
O6D Na1D C10D 49.01(19) . . ?
O3D Na1D C10D 109.2(2) . . ?
O2D Na1D C10D 123.49(16) . . ?
O1D Na1D C10D 92.2(2) . . ?
C2D O1D C1D 112.1(3) . . ?
C2D O1D Na1D 108.0(2) . . ?
C1D O1D Na1D 117.4(2) . . ?
C4D O2D C3D 111.7(3) . . ?
C4D O2D Na1D 123.4(2) . . ?
C3D O2D Na1D 113.0(2) . . ?
O1D C1D H1D 109.5 . . ?
O1D C1D H1E 109.5 . . ?
H1D C1D H1E 109.5 . . ?
O1D C1D H1F 109.5 . . ?
H1D C1D H1F 109.5 . . ?
H1E C1D H1F 109.5 . . ?
O1D C2D C3D 108.7(3) . . ?
O1D C2D H2C 109.9 . . ?
C3D C2D H2C 109.9 . . ?
O1D C2D H2D 109.9 . . ?
C3D C2D H2D 109.9 . . ?
H2C C2D H2D 108.3 . . ?
O2D C3D C2D 108.3(3) . . ?
O2D C3D H3C 110.0 . . ?
C2D C3D H3C 110.0 . . ?
O2D C3D H3D 110.0 . . ?
C2D C3D H3D 110.0 . . ?
H3C C3D H3D 108.4 . . ?
O2D C4D H4D 109.5 . . ?
O2D C4D H4E 109.5 . . ?
H4D C4D H4E 109.5 . . ?
O2D C4D H4F 109.5 . . ?
H4D C4D H4F 109.5 . . ?
H4E C4D H4F 109.5 . . ?
C5D O3D C6D 111.6(3) . . ?
C5D O3D Na1D 118.6(2) . . ?
C6D O3D Na1D 113.0(2) . . ?
C7D O4D C8D 113.3(3) . . ?
C7D O4D Na1D 112.2(2) . . ?
C8D O4D Na1D 118.9(2) . . ?
O3D C5D H5D 109.5 . . ?
O3D C5D H5E 109.5 . . ?
H5D C5D H5E 109.5 . . ?
O3D C5D H5F 109.5 . . ?
H5D C5D H5F 109.5 . . ?
H5E C5D H5F 109.5 . . ?
O3D C6D C7D 108.3(3) . . ?
O3D C6D H6C 110.0 . . ?
C7D C6D H6C 110.0 . . ?
O3D C6D H6D 110.0 . . ?
C7D C6D H6D 110.0 . . ?
H6C C6D H6D 108.4 . . ?
O4D C7D C6D 108.3(3) . . ?
O4D C7D H7C 110.0 . . ?
C6D C7D H7C 110.0 . . ?
O4D C7D H7D 110.0 . . ?
C6D C7D H7D 110.0 . . ?
H7C C7D H7D 108.4 . . ?
O4D C8D H8D 109.5 . . ?
O4D C8D H8E 109.5 . . ?
H8D C8D H8E 109.5 . . ?
O4D C8D H8F 109.5 . . ?
H8D C8D H8F 109.5 . . ?
H8E C8D H8F 109.5 . . ?
C9D O5D C10D 110.1(9) . . ?
C9D O5D Na1D 119.0(8) . . ?
C10D O5D Na1D 109.0(6) . . ?
C11D O6D C12D 115.4(9) . . ?
C11D O6D Na1D 115.6(6) . . ?
C12D O6D Na1D 126.4(6) . . ?
O5D C9D H9G 109.5 . . ?
O5D C9D H9H 109.5 . . ?
H9G C9D H9H 109.5 . . ?
O5D C9D H9K 109.5 . . ?
H9G C9D H9K 109.5 . . ?
H9H C9D H9K 109.5 . . ?
O5D C10D C11D 108.3(9) . . ?
O5D C10D Na1D 45.2(5) . . ?
C11D C10D Na1D 78.8(5) . . ?
O5D C10D H10E 110.0 . . ?
C11D C10D H10E 110.0 . . ?
Na1D C10D H10E 89.8 . . ?
O5D C10D H10F 110.0 . . ?
C11D C10D H10F 110.0 . . ?
Na1D C10D H10F 154.4 . . ?
H10E C10D H10F 108.4 . . ?
O6D C11D C10D 111.5(8) . . ?
O6D C11D H11C 109.3 . . ?
C10D C11D H11C 109.3 . . ?
O6D C11D H11D 109.3 . . ?
C10D C11D H11D 109.3 . . ?
H11C C11D H11D 108.0 . . ?
O6D C12D H12D 109.5 . . ?
O6D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
O6D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C9* O5* C10* 111.6(13) . . ?
C9* O5* Na1D 121.7(11) . . ?
C10* O5* Na1D 117.0(10) . . ?
C11* O6* C12* 118.6(12) . . ?
C11* O6* Na1D 115.4(8) . . ?
C12* O6* Na1D 126.0(8) . . ?
O5* C9* H9L 109.5 . . ?
O5* C9* H9M 109.5 . . ?
H9L C9* H9M 109.5 . . ?
O5* C9* H9N 109.5 . . ?
H9L C9* H9N 109.5 . . ?
H9M C9* H9N 109.5 . . ?
O5* C10* C11* 107.0(10) . . ?
O5* C10* H10G 110.3 . . ?
C11* C10* H10G 110.3 . . ?
O5* C10* H10H 110.3 . . ?
C11* C10* H10H 110.3 . . ?
H10G C10* H10H 108.6 . . ?
O6* C11* C10* 116.5(12) . . ?
O6* C11* H11E 108.2 . . ?
C10* C11* H11E 108.2 . . ?
O6* C11* H11F 108.2 . . ?
C10* C11* H11F 108.2 . . ?
H11E C11* H11F 107.3 . . ?
O6* C12* H12G 109.5 . . ?
O6* C12* H12H 109.5 . . ?
H12G C12* H12H 109.5 . . ?
O6* C12* H12I 109.5 . . ?
H12G C12* H12I 109.5 . . ?
H12H C12* H12I 109.5 . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_smmbtfnadme
_database_code_depnum_ccdc_archive 'CCDC 1841276'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-12-19 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            'C40 H30 F16 N4 Na O6 S8 Sm'
_chemical_formula_weight         1396.50

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'
Na Na 0.0362 0.0249 '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'
Sm Sm -0.1638 3.4418 '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                   14.2403(7)
_cell_length_b                   32.3402(15)
_cell_length_c                   23.1367(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.2170(10)
_cell_angle_gamma                90
_cell_volume                     10486.3(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      33.08

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             5528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.552
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_T_max  0.6956
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113916
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22884
_reflns_number_gt                20477
_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       APEX3
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0190P)²+12.1399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22884
_refine_ls_number_parameters     1423
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_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
Sm1A Sm 0.22079(2) 0.81393(2) 0.77448(2) 0.01508(3) Uani 1 1 d . U . . .
S1A S 0.13777(4) 0.88316(2) 0.82401(3) 0.02175(12) Uani 1 1 d . . . . .
S2A S 0.18291(5) 0.86176(2) 0.95340(3) 0.02295(12) Uani 1 1 d . . . . .
N1A N 0.15569(13) 0.80743(6) 0.86916(8) 0.0168(4) Uani 1 1 d . . . . .
C1A C 0.15497(16) 0.84775(7) 0.87873(10) 0.0178(5) Uani 1 1 d . . . . .
C2A C 0.19770(17) 0.80982(7) 0.97216(10) 0.0204(5) Uani 1 1 d . . . . .
C3A C 0.17852(16) 0.78545(7) 0.92128(10) 0.0185(5) Uani 1 1 d . . . . .
C4A C 0.18487(17) 0.74267(7) 0.92672(10) 0.0202(5) Uani 1 1 d . . . . .
C5A C 0.21420(18) 0.72536(7) 0.98112(11) 0.0239(5) Uani 1 1 d . . . . .
C6A C 0.23538(19) 0.74995(8) 1.03093(11) 0.0273(5) Uani 1 1 d . . . . .
C7A C 0.22561(19) 0.79198(8) 1.02668(10) 0.0258(5) Uani 1 1 d . . . . .
F1A F 0.16131(10) 0.71797(4) 0.87996(6) 0.0244(3) Uani 1 1 d . . . . .
F2A F 0.22230(12) 0.68419(4) 0.98692(7) 0.0330(4) Uani 1 1 d . . . . .
F3A F 0.26524(13) 0.73172(5) 1.08306(6) 0.0381(4) Uani 1 1 d . . . . .
F4A F 0.24545(12) 0.81559(5) 1.07515(6) 0.0357(4) Uani 1 1 d . . . . .
S3A S 0.35123(4) 0.75497(2) 0.83563(3) 0.02064(12) Uani 1 1 d . . . . .
S4A S 0.44824(5) 0.79769(2) 0.94708(3) 0.02457(13) Uani 1 1 d . . . . .
N2A N 0.36459(13) 0.83609(6) 0.85304(8) 0.0168(4) Uani 1 1 d . . . . .
C8A C 0.38571(16) 0.79868(7) 0.87432(10) 0.0185(5) Uani 1 1 d . . . . .
C9A C 0.44778(17) 0.85128(8) 0.94774(11) 0.0233(5) Uani 1 1 d . . . . .
C10A C 0.40020(16) 0.86640(7) 0.89349(10) 0.0191(5) Uani 1 1 d . . . . .
C11A C 0.39558(17) 0.90873(7) 0.88471(11) 0.0234(5) Uani 1 1 d . . . . .
C12A C 0.43559(19) 0.93506(8) 0.92927(12) 0.0289(6) Uani 1 1 d . . . . .
C13A C 0.4803(2) 0.91980(9) 0.98295(12) 0.0331(6) Uani 1 1 d . . . . .
C14A C 0.48713(19) 0.87795(9) 0.99209(11) 0.0311(6) Uani 1 1 d . . . . .
F5A F 0.35546(11) 0.92506(4) 0.83307(6) 0.0287(3) Uani 1 1 d . . . . .
F6A F 0.43259(12) 0.97600(5) 0.92058(8) 0.0391(4) Uani 1 1 d . . . . .
F7A F 0.51748(13) 0.94633(6) 1.02551(8) 0.0468(5) Uani 1 1 d . . . . .
F8A F 0.53136(13) 0.86307(6) 1.04391(7) 0.0458(4) Uani 1 1 d . . . . .
S5A S 0.27477(5) 0.87809(2) 0.70336(3) 0.02366(13) Uani 1 1 d . . . . .
S6A S 0.28855(5) 0.83836(2) 0.58708(3) 0.02552(13) Uani 1 1 d . . . . .
N3A N 0.29735(14) 0.79774(6) 0.68507(8) 0.0174(4) Uani 1 1 d . . . . .
C15A C 0.28900(17) 0.83558(7) 0.66321(10) 0.0196(5) Uani 1 1 d . . . . .
C16A C 0.30003(18) 0.78511(8) 0.58544(10) 0.0228(5) Uani 1 1 d . . . . .
C17A C 0.30356(16) 0.76866(7) 0.64201(10) 0.0190(5) Uani 1 1 d . . . . .
C18A C 0.31622(17) 0.72642(7) 0.64976(11) 0.0225(5) Uani 1 1 d . . . . .
C19A C 0.32211(19) 0.70160(8) 0.60213(12) 0.0272(5) Uani 1 1 d . . . . .
C20A C 0.3171(2) 0.71816(9) 0.54656(12) 0.0332(6) Uani 1 1 d . . . . .
C21A C 0.3064(2) 0.76005(9) 0.53839(11) 0.0302(6) Uani 1 1 d . . . . .
F9A F 0.32600(11) 0.70904(4) 0.70312(6) 0.0265(3) Uani 1 1 d . . . . .
F10A F 0.33540(12) 0.66071(5) 0.60956(7) 0.0378(4) Uani 1 1 d . . . . .
F11A F 0.32294(14) 0.69322(5) 0.50115(7) 0.0475(5) Uani 1 1 d . . . . .
F12A F 0.30352(13) 0.77660(5) 0.48467(6) 0.0424(4) Uani 1 1 d . . . . .
S7A S 0.12157(4) 0.73909(2) 0.73737(3) 0.02213(12) Uani 1 1 d . U . . .
S8A S 0.03198(5) 0.75624(2) 0.61075(3) 0.02588(13) Uani 1 1 d . . . . .
N4A N 0.07788(14) 0.81311(6) 0.69035(8) 0.0199(4) Uani 1 1 d . . . . .
C22A C 0.07685(16) 0.77264(7) 0.68289(10) 0.0194(5) Uani 1 1 d . . . . .
C23A C 0.01418(18) 0.80741(7) 0.58972(11) 0.0239(5) Uani 1 1 d . . . . .
C24A C 0.04255(17) 0.83348(7) 0.63822(10) 0.0203(5) Uani 1 1 d . . . . .
C25A C 0.03106(18) 0.87579(7) 0.63096(11) 0.0248(5) Uani 1 1 d . . . . .
C26A C -0.0043(2) 0.89157(8) 0.57607(12) 0.0297(6) Uani 1 1 d . . . . .
C27A C -0.0306(2) 0.86582(9) 0.52830(12) 0.0332(6) Uani 1 1 d . . . . .
C28A C -0.0225(2) 0.82380(8) 0.53527(11) 0.0310(6) Uani 1 1 d . . . . .
F13A F 0.05035(12) 0.90175(4) 0.67643(7) 0.0332(4) Uani 1 1 d . . . . .
F14A F -0.01520(13) 0.93263(5) 0.56843(7) 0.0410(4) Uani 1 1 d . . . . .
F15A F -0.06583(15) 0.88215(5) 0.47572(7) 0.0496(5) Uani 1 1 d . . . . .
F16A F -0.05011(15) 0.79880(5) 0.48879(7) 0.0477(5) Uani 1 1 d . . . . .
Sm1B Sm 0.79064(2) 0.56033(2) 0.76876(2) 0.01773(3) Uani 1 1 d . . . . .
S1B S 0.71339(5) 0.63194(2) 0.81642(3) 0.02393(13) Uani 1 1 d . . . . .
S2B S 0.71452(5) 0.61081(2) 0.94416(3) 0.02758(14) Uani 1 1 d . . . . .
N1B N 0.71625(14) 0.55628(6) 0.86168(8) 0.0206(4) Uani 1 1 d . . . . .
C1B C 0.71313(17) 0.59656(8) 0.87058(10) 0.0212(5) Uani 1 1 d . . . . .
C2B C 0.72163(18) 0.55898(8) 0.96382(11) 0.0249(5) Uani 1 1 d . . . . .
C3B C 0.72106(17) 0.53437(8) 0.91358(10) 0.0209(5) Uani 1 1 d . . . . .
C4B C 0.72332(18) 0.49178(8) 0.91981(11) 0.0246(5) Uani 1 1 d . . . . .
C5B C 0.73180(19) 0.47439(8) 0.97500(11) 0.0277(6) Uani 1 1 d . . . . .
C6B C 0.7349(2) 0.49911(9) 1.02428(11) 0.0331(6) Uani 1 1 d . . . . .
C7B C 0.7282(2) 0.54123(9) 1.01858(11) 0.0322(6) Uani 1 1 d . . . . .
F1B F 0.71575(12) 0.46665(4) 0.87338(6) 0.0321(4) Uani 1 1 d . . . . .
F2B F 0.73629(13) 0.43316(5) 0.98136(7) 0.0375(4) Uani 1 1 d . . . . .
F3B F 0.74422(15) 0.48102(5) 1.07709(7) 0.0472(5) Uani 1 1 d . . . . .
F4B F 0.72913(16) 0.56475(5) 1.06641(7) 0.0507(5) Uani 1 1 d . . . . .
S3B S 0.91468(5) 0.50002(2) 0.83201(3) 0.03442(16) Uani 1 1 d . . . . .
S4B S 0.98317(5) 0.54351(2) 0.94798(3) 0.03778(17) Uani 1 1 d . . . . .
N2B N 0.93079(14) 0.58112(6) 0.84816(9) 0.0237(4) Uani 1 1 d . . . . .
C8B C 0.94307(18) 0.54379(8) 0.87125(12) 0.0280(6) Uani 1 1 d . . . . .
C9B C 0.98220(19) 0.59705(9) 0.94793(12) 0.0323(6) Uani 1 1 d . . . . .
C10B C 0.95303(17) 0.61160(8) 0.89048(11) 0.0251(5) Uani 1 1 d . . . . .
C11B C 0.95051(18) 0.65402(8) 0.88086(11) 0.0264(5) Uani 1 1 d . . . . .
C12B C 0.97206(19) 0.68078(9) 0.92758(12) 0.0329(6) Uani 1 1 d . . . . .
C13B C 0.9978(2) 0.66582(11) 0.98417(13) 0.0403(7) Uani 1 1 d . . . . .
C14B C 1.0038(2) 0.62452(11) 0.99439(12) 0.0419(8) Uani 1 1 d . . . . .
F5B F 0.93006(11) 0.66937(5) 0.82666(6) 0.0313(3) Uani 1 1 d . . . . .
F6B F 0.96913(12) 0.72162(5) 0.91902(7) 0.0407(4) Uani 1 1 d . . . . .
F7B F 1.01753(15) 0.69306(7) 1.02862(8) 0.0598(6) Uani 1 1 d . . . . .
F8B F 1.02934(16) 0.60984(7) 1.04939(8) 0.0648(6) Uani 1 1 d . . . . .
S5B S 0.85179(5) 0.62261(2) 0.69760(3) 0.02715(13) Uani 1 1 d . . . . .
S6B S 0.80416(5) 0.58325(2) 0.57733(3) 0.02738(14) Uani 1 1 d . . . . .
N3B N 0.85223(14) 0.54192(6) 0.67470(8) 0.0195(4) Uani 1 1 d . . . . .
C15B C 0.84015(17) 0.58023(7) 0.65407(10) 0.0205(5) Uani 1 1 d . . . . .
C16B C 0.80613(18) 0.52971(8) 0.57340(11) 0.0253(5) Uani 1 1 d . . . . .
C17B C 0.83481(16) 0.51301(8) 0.62970(10) 0.0210(5) Uani 1 1 d . . . . .
C18B C 0.84500(18) 0.47064(8) 0.63554(11) 0.0257(5) Uani 1 1 d . . . . .
C19B C 0.8234(2) 0.44557(8) 0.58670(13) 0.0323(6) Uani 1 1 d . . . . .
C20B C 0.7919(2) 0.46243(10) 0.53149(12) 0.0365(7) Uani 1 1 d . . . . .
C21B C 0.7840(2) 0.50441(10) 0.52477(11) 0.0344(6) Uani 1 1 d . . . . .
F9B F 0.87803(11) 0.45320(4) 0.68783(7) 0.0307(3) Uani 1 1 d . . . . .
F10B F 0.83359(13) 0.40450(5) 0.59220(8) 0.0436(4) Uani 1 1 d . . . . .
F11B F 0.76996(15) 0.43725(6) 0.48508(8) 0.0532(5) Uani 1 1 d . . . . .
F12B F 0.75443(14) 0.52091(6) 0.47134(7) 0.0478(5) Uani 1 1 d . . . . .
S7B S 0.68679(5) 0.48632(2) 0.73710(3) 0.02440(13) Uani 1 1 d . . . . .
S8B S 0.56598(5) 0.50143(2) 0.61830(3) 0.02962(14) Uani 1 1 d . . . . .
N4B N 0.64077(14) 0.55999(6) 0.68866(8) 0.0219(4) Uani 1 1 d . . . . .
C22B C 0.63272(17) 0.51932(8) 0.68458(10) 0.0217(5) Uani 1 1 d . . . . .
C23B C 0.54610(18) 0.55204(8) 0.59560(11) 0.0271(6) Uani 1 1 d . . . . .
C24B C 0.59232(16) 0.57933(8) 0.63888(10) 0.0225(5) Uani 1 1 d . . . . .
C25B C 0.58475(18) 0.62173(8) 0.62845(11) 0.0259(5) Uani 1 1 d . . . . .
C26B C 0.5340(2) 0.63587(9) 0.57588(12) 0.0321(6) Uani 1 1 d . . . . .
C27B C 0.4889(2) 0.60865(11) 0.53365(12) 0.0402(8) Uani 1 1 d . . . . .
C28B C 0.4942(2) 0.56709(10) 0.54369(12) 0.0391(7) Uani 1 1 d . . . . .
F13B F 0.62375(11) 0.64913(5) 0.66885(7) 0.0312(3) Uani 1 1 d . . . . .
F14B F 0.52711(12) 0.67671(5) 0.56570(7) 0.0409(4) Uani 1 1 d . . . . .
F15B F 0.44027(15) 0.62380(6) 0.48314(7) 0.0593(6) Uani 1 1 d . . . . .
F16B F 0.44870(14) 0.54088(6) 0.50290(8) 0.0570(6) Uani 1 1 d . . . . .
Na1C Na 0.21154(7) 0.68880(3) 0.25053(4) 0.0257(2) Uani 1 1 d . . . . .
O1C O 0.34939(14) 0.72925(6) 0.24399(8) 0.0333(4) Uani 1 1 d . . . . .
O2C O 0.33482(13) 0.66224(6) 0.31676(8) 0.0319(4) Uani 1 1 d . . . . .
C1C C 0.3390(2) 0.77010(8) 0.22154(12) 0.0339(6) Uani 1 1 d . . . . .
H1A H 0.3075 0.7872 0.2474 0.051 Uiso 1 1 calc R U . . .
H1B H 0.3002 0.7697 0.1821 0.051 Uiso 1 1 calc R U . . .
H1C H 0.4020 0.7816 0.2197 0.051 Uiso 1 1 calc R U . . .
C2C C 0.4024(2) 0.72808(9) 0.30180(12) 0.0333(6) Uani 1 1 d . . . . .
H2A H 0.3658 0.7417 0.3291 0.040 Uiso 1 1 calc R U . . .
H2B H 0.4632 0.7432 0.3034 0.040 Uiso 1 1 calc R U . . .
C3C C 0.42231(19) 0.68420(9) 0.32003(14) 0.0357(6) Uani 1 1 d . . . . .
H3A H 0.4617 0.6710 0.2940 0.043 Uiso 1 1 calc R U . . .
H3B H 0.4584 0.6833 0.3607 0.043 Uiso 1 1 calc R U . . .
C4C C 0.3484(2) 0.61964(9) 0.32934(14) 0.0413(7) Uani 1 1 d . . . . .
H4A H 0.3878 0.6075 0.3030 0.062 Uiso 1 1 calc R U . . .
H4B H 0.2864 0.6057 0.3236 0.062 Uiso 1 1 calc R U . . .
H4C H 0.3806 0.6162 0.3702 0.062 Uiso 1 1 calc R U . . .
O3C O 0.21840(13) 0.64538(5) 0.17038(8) 0.0279(4) Uani 1 1 d . . . . .
O4C O 0.10542(12) 0.63397(6) 0.25299(8) 0.0273(4) Uani 1 1 d . . . . .
C5C C 0.3067(2) 0.64044(10) 0.15065(14) 0.0405(7) Uani 1 1 d . . . . .
H5A H 0.3475 0.6214 0.1769 0.061 Uiso 1 1 calc R U . . .
H5B H 0.3385 0.6673 0.1508 0.061 Uiso 1 1 calc R U . . .
H5C H 0.2950 0.6292 0.1107 0.061 Uiso 1 1 calc R U . . .
C6C C 0.1720(2) 0.60675(8) 0.17507(12) 0.0291(6) Uani 1 1 d . . . . .
H6A H 0.2139 0.5883 0.2025 0.035 Uiso 1 1 calc R U . . .
H6B H 0.1581 0.5931 0.1362 0.035 Uiso 1 1 calc R U . . .
C7C C 0.08122(19) 0.61472(8) 0.19729(12) 0.0303(6) Uani 1 1 d . . . . .
H7A H 0.0390 0.6330 0.1698 0.036 Uiso 1 1 calc R U . . .
H7B H 0.0473 0.5884 0.2009 0.036 Uiso 1 1 calc R U . . .
C8C C 0.0248(2) 0.63891(10) 0.28107(14) 0.0385(7) Uani 1 1 d . . . . .
H8A H -0.0225 0.6566 0.2569 0.058 Uiso 1 1 calc R U . . .
H8B H 0.0450 0.6517 0.3197 0.058 Uiso 1 1 calc R U . . .
H8C H -0.0035 0.6118 0.2860 0.058 Uiso 1 1 calc R U . . .
O5C O 0.1415(9) 0.7317(3) 0.3165(3) 0.0374(13) Uani 0.438(7) 1 d D U P A 1
O6C O 0.1088(14) 0.7386(9) 0.1976(6) 0.0313(16) Uani 0.438(7) 1 d D U P A 1
C9C C 0.1810(6) 0.7380(3) 0.3761(3) 0.0428(13) Uani 0.438(7) 1 d D U P A 1
H9CA H 0.1298 0.7439 0.3982 0.064 Uiso 0.438(7) 1 calc R U P A 1
H9CB H 0.2254 0.7614 0.3797 0.064 Uiso 0.438(7) 1 calc R U P A 1
H9CC H 0.2154 0.7130 0.3920 0.064 Uiso 0.438(7) 1 calc R U P A 1
C10C C 0.0949(10) 0.7669(3) 0.2884(5) 0.0370(17) Uani 0.438(7) 1 d D U P A 1
H10A H 0.1426 0.7886 0.2851 0.044 Uiso 0.438(7) 1 calc R U P A 1
H10B H 0.0495 0.7780 0.3123 0.044 Uiso 0.438(7) 1 calc R U P A 1
C11C C 0.0434(13) 0.7560(7) 0.2297(5) 0.0409(17) Uani 0.438(7) 1 d D U P A 1
H11G H -0.0078 0.7359 0.2329 0.049 Uiso 0.438(7) 1 calc R U P A 1
H11H H 0.0139 0.7810 0.2095 0.049 Uiso 0.438(7) 1 calc R U P A 1
C12C C 0.0616(13) 0.7259(4) 0.1414(6) 0.0426(17) Uani 0.438(7) 1 d D U P A 1
H12A H 0.0353 0.7501 0.1187 0.064 Uiso 0.438(7) 1 calc R U P A 1
H12B H 0.0098 0.7068 0.1457 0.064 Uiso 0.438(7) 1 calc R U P A 1
H12C H 0.1071 0.7118 0.1208 0.064 Uiso 0.438(7) 1 calc R U P A 1
O5^ O 0.1406(7) 0.7182(2) 0.3263(3) 0.0374(13) Uani 0.562(7) 1 d D U P A 2
O6^ O 0.1061(11) 0.7375(7) 0.2102(4) 0.0313(16) Uani 0.562(7) 1 d D U P A 2
C9^ C 0.1867(5) 0.7165(3) 0.3855(3) 0.0428(13) Uani 0.562(7) 1 d D U P A 2
H9^A H 0.1410 0.7235 0.4111 0.064 Uiso 0.562(7) 1 calc R U P A 2
H9^B H 0.2396 0.7363 0.3918 0.064 Uiso 0.562(7) 1 calc R U P A 2
H9^C H 0.2115 0.6885 0.3946 0.064 Uiso 0.562(7) 1 calc R U P A 2
C10^ C 0.1055(7) 0.7579(3) 0.3084(4) 0.0370(17) Uani 0.562(7) 1 d D U P A 2
H10C H 0.1594 0.7775 0.3102 0.044 Uiso 0.562(7) 1 calc R U P A 2
H10D H 0.0636 0.7680 0.3353 0.044 Uiso 0.562(7) 1 calc R U P A 2
C11^ C 0.0515(10) 0.7561(5) 0.2482(4) 0.0409(17) Uani 0.562(7) 1 d D U P A 2
H11A H -0.0078 0.7401 0.2477 0.049 Uiso 0.562(7) 1 calc R U P A 2
H11B H 0.0335 0.7845 0.2342 0.049 Uiso 0.562(7) 1 calc R U P A 2
C12^ C 0.0644(10) 0.7359(3) 0.1499(5) 0.0426(17) Uani 0.562(7) 1 d D U P A 2
H12J H 0.0448 0.7637 0.1361 0.064 Uiso 0.562(7) 1 calc R U P A 2
H12K H 0.0085 0.7177 0.1447 0.064 Uiso 0.562(7) 1 calc R U P A 2
H12L H 0.1110 0.7251 0.1273 0.064 Uiso 0.562(7) 1 calc R U P A 2
Na1D Na 0.70970(6) 0.43902(3) 0.22453(4) 0.02081(19) Uani 1 1 d . . . . .
O1D O 0.62721(13) 0.47995(5) 0.28622(7) 0.0269(4) Uani 1 1 d . . . . .
O2D O 0.58779(12) 0.47672(5) 0.16446(7) 0.0233(4) Uani 1 1 d . . . . .
C1D C 0.67944(19) 0.49310(9) 0.34164(11) 0.0301(6) Uani 1 1 d . . . . .
H1D H 0.7285 0.5130 0.3353 0.045 Uiso 1 1 calc R U . . .
H1E H 0.7099 0.4691 0.3631 0.045 Uiso 1 1 calc R U . . .
H1F H 0.6358 0.5062 0.3645 0.045 Uiso 1 1 calc R U . . .
C2D C 0.58232(18) 0.51361(7) 0.25255(11) 0.0242(5) Uani 1 1 d . . . . .
H2C H 0.6311 0.5331 0.2431 0.029 Uiso 1 1 calc R U . . .
H2D H 0.5404 0.5287 0.2752 0.029 Uiso 1 1 calc R U . . .
C3D C 0.52462(17) 0.49670(7) 0.19716(11) 0.0223(5) Uani 1 1 d . . . . .
H3C H 0.4770 0.4767 0.2067 0.027 Uiso 1 1 calc R U . . .
H3D H 0.4902 0.5194 0.1737 0.027 Uiso 1 1 calc R U . . .
C4D C 0.5386(2) 0.46228(8) 0.10936(11) 0.0304(6) Uani 1 1 d . . . . .
H4D H 0.4864 0.4440 0.1155 0.046 Uiso 1 1 calc R U . . .
H4E H 0.5829 0.4470 0.0894 0.046 Uiso 1 1 calc R U . . .
H4F H 0.5125 0.4859 0.0851 0.046 Uiso 1 1 calc R U . . .
O3D O 0.73142(12) 0.39275(5) 0.14925(8) 0.0240(4) Uani 1 1 d . . . . .
O4D O 0.62080(12) 0.37980(5) 0.23203(8) 0.0239(4) Uani 1 1 d . . . . .
C5D C 0.8224(2) 0.39048(9) 0.13233(13) 0.0339(6) Uani 1 1 d . . . . .
H5D H 0.8659 0.3745 0.1616 0.051 Uiso 1 1 calc R U . . .
H5E H 0.8477 0.4185 0.1297 0.051 Uiso 1 1 calc R U . . .
H5F H 0.8162 0.3769 0.0940 0.051 Uiso 1 1 calc R U . . .
C6D C 0.69339(19) 0.35256(7) 0.15635(12) 0.0256(5) Uani 1 1 d . . . . .
H6C H 0.7391 0.3363 0.1847 0.031 Uiso 1 1 calc R U . . .
H6D H 0.6822 0.3378 0.1183 0.031 Uiso 1 1 calc R U . . .
C7D C 0.60149(18) 0.35744(7) 0.17845(11) 0.0248(5) Uani 1 1 d . . . . .
H7C H 0.5547 0.3726 0.1493 0.030 Uiso 1 1 calc R U . . .
H7D H 0.5745 0.3300 0.1850 0.030 Uiso 1 1 calc R U . . .
C8D C 0.5406(2) 0.38214(9) 0.26051(14) 0.0351(7) Uani 1 1 d . . . . .
H8D H 0.4864 0.3940 0.2336 0.053 Uiso 1 1 calc R U . . .
H8E H 0.5560 0.3997 0.2954 0.053 Uiso 1 1 calc R U . . .
H8F H 0.5240 0.3543 0.2722 0.053 Uiso 1 1 calc R U . . .
O5D O 0.8441(3) 0.48008(13) 0.22431(18) 0.0215(8) Uani 0.627(5) 1 d D U P B 1
O6D O 0.8388(5) 0.4111(2) 0.2899(4) 0.0209(15) Uani 0.627(5) 1 d D U P B 1
C9D C 0.8318(10) 0.5223(3) 0.2072(5) 0.0274(16) Uani 0.627(5) 1 d D U P B 1
H9G H 0.7834 0.5244 0.1715 0.041 Uiso 0.627(5) 1 calc R U P B 1
H9H H 0.8924 0.5334 0.1995 0.041 Uiso 0.627(5) 1 calc R U P B 1
H9K H 0.8112 0.5382 0.2388 0.041 Uiso 0.627(5) 1 calc R U P B 1
C10D C 0.9069(5) 0.4769(2) 0.2798(3) 0.0231(16) Uani 0.627(5) 1 d D U P B 1
H10E H 0.8780 0.4905 0.3108 0.028 Uiso 0.627(5) 1 calc R U P B 1
H10F H 0.9683 0.4908 0.2779 0.028 Uiso 0.627(5) 1 calc R U P B 1
C11D C 0.9234(3) 0.43201(14) 0.2940(2) 0.0271(10) Uani 0.627(5) 1 d D U P B 1
H11C H 0.9614 0.4197 0.2664 0.033 Uiso 0.627(5) 1 calc R U P B 1
H11D H 0.9603 0.4292 0.3342 0.033 Uiso 0.627(5) 1 calc R U P B 1
C12D C 0.8469(5) 0.3701(2) 0.3089(3) 0.0359(14) Uani 0.627(5) 1 d D U P B 1
H12D H 0.8817 0.3691 0.3495 0.054 Uiso 0.627(5) 1 calc R U P B 1
H12E H 0.8817 0.3542 0.2835 0.054 Uiso 0.627(5) 1 calc R U P B 1
H12F H 0.7832 0.3583 0.3072 0.054 Uiso 0.627(5) 1 calc R U P B 1
O5* O 0.8324(6) 0.4866(2) 0.2435(3) 0.0215(8) Uani 0.373(5) 1 d D U P B 2
O6* O 0.8287(8) 0.4138(4) 0.2999(7) 0.0209(15) Uani 0.373(5) 1 d D U P B 2
C9* C 0.8423(18) 0.5184(5) 0.2023(10) 0.0274(16) Uani 0.373(5) 1 d D U P B 2
H9L H 0.8765 0.5075 0.1724 0.041 Uiso 0.373(5) 1 calc R U P B 2
H9M H 0.8782 0.5415 0.2227 0.041 Uiso 0.373(5) 1 calc R U P B 2
H9N H 0.7790 0.5280 0.1834 0.041 Uiso 0.373(5) 1 calc R U P B 2
C10* C 0.9226(8) 0.4713(4) 0.2729(6) 0.0231(16) Uani 0.373(5) 1 d D U P B 2
H10G H 0.9620 0.4942 0.2924 0.028 Uiso 0.373(5) 1 calc R U P B 2
H10H H 0.9574 0.4580 0.2444 0.028 Uiso 0.373(5) 1 calc R U P B 2
C11* C 0.9033(6) 0.4403(3) 0.3176(4) 0.0271(10) Uani 0.373(5) 1 d D U P B 2
H11E H 0.9618 0.4237 0.3299 0.033 Uiso 0.373(5) 1 calc R U P B 2
H11F H 0.8909 0.4556 0.3526 0.033 Uiso 0.373(5) 1 calc R U P B 2
C12* C 0.8310(9) 0.3755(4) 0.3279(5) 0.0359(14) Uani 0.373(5) 1 d D U P B 2
H12G H 0.8157 0.3792 0.3672 0.054 Uiso 0.373(5) 1 calc R U P B 2
H12H H 0.8948 0.3635 0.3311 0.054 Uiso 0.373(5) 1 calc R U P B 2
H12I H 0.7840 0.3571 0.3050 0.054 Uiso 0.373(5) 1 calc R U P B 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
Sm1A N1A 2.5343(18) . ?
Sm1A N4A 2.5547(19) . ?
Sm1A N3A 2.5578(19) . ?
Sm1A N2A 2.5863(18) . ?
Sm1A S5A 2.8377(6) . ?
Sm1A S3A 2.8558(6) . ?
Sm1A S7A 2.8569(6) . ?
Sm1A S1A 2.8642(6) . ?
Sm1A C1A 2.949(2) . ?
Sm1A C22A 2.989(2) . ?
Sm1A C15A 2.991(2) . ?
Sm1A C8A 3.028(2) . ?
S1A C1A 1.692(2) . ?
S2A C2A 1.738(2) . ?
S2A C1A 1.762(2) . ?
N1A C1A 1.323(3) . ?
N1A C3A 1.388(3) . ?
C2A C7A 1.380(3) . ?
C2A C3A 1.403(3) . ?
C3A C4A 1.391(3) . ?
C4A F1A 1.339(3) . ?
C4A C5A 1.373(3) . ?
C5A F2A 1.341(3) . ?
C5A C6A 1.389(4) . ?
C6A F3A 1.342(3) . ?
C6A C7A 1.368(4) . ?
C7A F4A 1.344(3) . ?
S3A C8A 1.698(2) . ?
S4A C9A 1.733(3) . ?
S4A C8A 1.759(2) . ?
N2A C8A 1.320(3) . ?
N2A C10A 1.388(3) . ?
C9A C14A 1.381(3) . ?
C9A C10A 1.404(3) . ?
C10A C11A 1.384(3) . ?
C11A F5A 1.338(3) . ?
C11A C12A 1.380(3) . ?
C12A F6A 1.339(3) . ?
C12A C13A 1.382(4) . ?
C13A F7A 1.342(3) . ?
C13A C14A 1.371(4) . ?
C14A F8A 1.341(3) . ?
S5A C15A 1.691(2) . ?
S6A C16A 1.731(3) . ?
S6A C15A 1.763(2) . ?
N3A C15A 1.321(3) . ?
N3A C17A 1.384(3) . ?
C16A C21A 1.373(3) . ?
C16A C17A 1.405(3) . ?
C17A C18A 1.386(3) . ?
C18A F9A 1.341(3) . ?
C18A C19A 1.378(3) . ?
C19A F10A 1.343(3) . ?
C19A C20A 1.383(4) . ?
C20A F11A 1.339(3) . ?
C20A C21A 1.373(4) . ?
C21A F12A 1.347(3) . ?
S7A C22A 1.699(2) . ?
S8A C23A 1.731(2) . ?
S8A C22A 1.760(2) . ?
N4A C22A 1.320(3) . ?
N4A C24A 1.388(3) . ?
C23A C28A 1.381(4) . ?
C23A C24A 1.404(3) . ?
C24A C25A 1.385(3) . ?
C25A F13A 1.336(3) . ?
C25A C26A 1.378(4) . ?
C26A F14A 1.345(3) . ?
C26A C27A 1.381(4) . ?
C27A F15A 1.339(3) . ?
C27A C28A 1.371(4) . ?
C28A F16A 1.347(3) . ?
Sm1B N2B 2.551(2) . ?
Sm1B N3B 2.5567(19) . ?
Sm1B N1B 2.5631(19) . ?
Sm1B N4B 2.566(2) . ?
Sm1B S5B 2.8346(6) . ?
Sm1B S7B 2.8403(6) . ?
Sm1B S3B 2.8546(7) . ?
Sm1B S1B 2.8671(6) . ?
Sm1B C15B 2.935(2) . ?
Sm1B C8B 2.966(2) . ?
Sm1B C22B 3.009(2) . ?
Sm1B C1B 3.011(2) . ?
S1B C1B 1.697(2) . ?
S2B C2B 1.735(3) . ?
S2B C1B 1.760(2) . ?
N1B C1B 1.321(3) . ?
N1B C3B 1.386(3) . ?
C2B C7B 1.379(4) . ?
C2B C3B 1.408(3) . ?
C3B C4B 1.384(3) . ?
C4B F1B 1.336(3) . ?
C4B C5B 1.381(3) . ?
C5B F2B 1.342(3) . ?
C5B C6B 1.387(4) . ?
C6B F3B 1.340(3) . ?
C6B C7B 1.370(4) . ?
C7B F4B 1.341(3) . ?
S3B C8B 1.692(3) . ?
S4B C9B 1.732(3) . ?
S4B C8B 1.766(3) . ?
N2B C8B 1.319(3) . ?
N2B C10B 1.386(3) . ?
C9B C14B 1.386(4) . ?
C9B C10B 1.402(3) . ?
C10B C11B 1.389(4) . ?
C11B F5B 1.332(3) . ?
C11B C12B 1.376(4) . ?
C12B F6B 1.335(3) . ?
C12B C13B 1.383(4) . ?
C13B F7B 1.345(3) . ?
C13B C14B 1.357(5) . ?
C14B F8B 1.346(3) . ?
S5B C15B 1.692(2) . ?
S6B C16B 1.735(3) . ?
S6B C15B 1.761(2) . ?
N3B C15B 1.328(3) . ?
N3B C17B 1.389(3) . ?
C16B C21B 1.382(4) . ?
C16B C17B 1.402(3) . ?
C17B C18B 1.382(3) . ?
C18B F9B 1.342(3) . ?
C18B C19B 1.380(4) . ?
C19B F10B 1.340(3) . ?
C19B C20B 1.388(4) . ?
C20B F11B 1.340(3) . ?
C20B C21B 1.369(4) . ?
C21B F12B 1.344(3) . ?
S7B C22B 1.696(3) . ?
S8B C23B 1.727(3) . ?
S8B C22B 1.753(2) . ?
N4B C22B 1.322(3) . ?
N4B C24B 1.383(3) . ?
C23B C28B 1.383(4) . ?
C23B C24B 1.408(3) . ?
C24B C25B 1.393(4) . ?
C25B F13B 1.335(3) . ?
C25B C26B 1.378(4) . ?
C26B F14B 1.342(3) . ?
C26B C27B 1.386(4) . ?
C27B F15B 1.341(3) . ?
C27B C28B 1.364(5) . ?
C28B F16B 1.346(3) . ?
Na1C O6^ 2.261(18) . ?
Na1C O2C 2.283(2) . ?
Na1C O4C 2.337(2) . ?
Na1C O3C 2.342(2) . ?
Na1C O6C 2.37(2) . ?
Na1C O5^ 2.372(9) . ?
Na1C O1C 2.386(2) . ?
Na1C O5C 2.405(11) . ?
O1C C2C 1.415(3) . ?
O1C C1C 1.418(3) . ?
O2C C4C 1.414(3) . ?
O2C C3C 1.424(3) . ?
C1C H1A 0.9800 . ?
C1C H1B 0.9800 . ?
C1C H1C 0.9800 . ?
C2C C3C 1.493(4) . ?
C2C H2A 0.9900 . ?
C2C H2B 0.9900 . ?
C3C H3A 0.9900 . ?
C3C H3B 0.9900 . ?
C4C H4A 0.9800 . ?
C4C H4B 0.9800 . ?
C4C H4C 0.9800 . ?
O3C C5C 1.421(3) . ?
O3C C6C 1.426(3) . ?
O4C C7C 1.418(3) . ?
O4C C8C 1.425(3) . ?
C5C H5A 0.9800 . ?
C5C H5B 0.9800 . ?
C5C H5C 0.9800 . ?
C6C C7C 1.496(4) . ?
C6C H6A 0.9900 . ?
C6C H6B 0.9900 . ?
C7C H7A 0.9900 . ?
C7C H7B 0.9900 . ?
C8C H8A 0.9800 . ?
C8C H8B 0.9800 . ?
C8C H8C 0.9800 . ?
O5C C9C 1.410(5) . ?
O5C C10C 1.415(6) . ?
O6C C11C 1.407(5) . ?
O6C C12C 1.415(6) . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C C11C 1.468(7) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C11C H11G 0.9900 . ?
C11C H11H 0.9900 . ?
C12C H12A 0.9800 . ?
C12C H12B 0.9800 . ?
C12C H12C 0.9800 . ?
O5^ C9^ 1.409(5) . ?
O5^ C10^ 1.416(5) . ?
O6^ C11^ 1.407(5) . ?
O6^ C12^ 1.415(6) . ?
C9^ H9^A 0.9800 . ?
C9^ H9^B 0.9800 . ?
C9^ H9^C 0.9800 . ?
C10^ C11^ 1.469(6) . ?
C10^ H10C 0.9900 . ?
C10^ H10D 0.9900 . ?
C11^ H11A 0.9900 . ?
C11^ H11B 0.9900 . ?
C12^ H12J 0.9800 . ?
C12^ H12K 0.9800 . ?
C12^ H12L 0.9800 . ?
Na1D O5* 2.311(8) . ?
Na1D O4D 2.3192(18) . ?
Na1D O5D 2.330(5) . ?
Na1D O6D 2.345(7) . ?
Na1D O6* 2.352(13) . ?
Na1D O3D 2.3578(19) . ?
Na1D O2D 2.3614(19) . ?
Na1D O1D 2.401(2) . ?
O1D C2D 1.422(3) . ?
O1D C1D 1.428(3) . ?
O2D C4D 1.420(3) . ?
O2D C3D 1.429(3) . ?
C1D H1D 0.9800 . ?
C1D H1E 0.9800 . ?
C1D H1F 0.9800 . ?
C2D C3D 1.498(3) . ?
C2D H2C 0.9900 . ?
C2D H2D 0.9900 . ?
C3D H3C 0.9900 . ?
C3D H3D 0.9900 . ?
C4D H4D 0.9800 . ?
C4D H4E 0.9800 . ?
C4D H4F 0.9800 . ?
O3D C5D 1.420(3) . ?
O3D C6D 1.429(3) . ?
O4D C8D 1.418(3) . ?
O4D C7D 1.419(3) . ?
C5D H5D 0.9800 . ?
C5D H5E 0.9800 . ?
C5D H5F 0.9800 . ?
C6D C7D 1.495(3) . ?
C6D H6C 0.9900 . ?
C6D H6D 0.9900 . ?
C7D H7C 0.9900 . ?
C7D H7D 0.9900 . ?
C8D H8D 0.9800 . ?
C8D H8E 0.9800 . ?
C8D H8F 0.9800 . ?
O5D C9D 1.424(6) . ?
O5D C10D 1.433(5) . ?
O6D C11D 1.371(4) . ?
O6D C12D 1.393(4) . ?
C9D H9G 0.9800 . ?
C9D H9H 0.9800 . ?
C9D H9K 0.9800 . ?
C10D C11D 1.498(6) . ?
C10D H10E 0.9900 . ?
C10D H10F 0.9900 . ?
C11D H11C 0.9900 . ?
C11D H11D 0.9900 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
O5* C9* 1.425(6) . ?
O5* C10* 1.431(6) . ?
O6* C11* 1.371(5) . ?
O6* C12* 1.394(5) . ?
C9* H9L 0.9800 . ?
C9* H9M 0.9800 . ?
C9* H9N 0.9800 . ?
C10* C11* 1.497(6) . ?
C10* H10G 0.9900 . ?
C10* H10H 0.9900 . ?
C11* H11E 0.9900 . ?
C11* H11F 0.9900 . ?
C12* H12G 0.9800 . ?
C12* H12H 0.9800 . ?
C12* H12I 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
N1A Sm1A N4A 107.08(6) . . ?
N1A Sm1A N3A 162.91(6) . . ?
N4A Sm1A N3A 77.16(6) . . ?
N1A Sm1A N2A 77.35(6) . . ?
N4A Sm1A N2A 164.31(6) . . ?
N3A Sm1A N2A 103.13(6) . . ?
N1A Sm1A S5A 137.75(4) . . ?
N4A Sm1A S5A 80.03(5) . . ?
N3A Sm1A S5A 58.84(4) . . ?
N2A Sm1A S5A 86.72(4) . . ?
N1A Sm1A S3A 79.74(4) . . ?
N4A Sm1A S3A 136.96(4) . . ?
N3A Sm1A S3A 86.04(4) . . ?
N2A Sm1A S3A 58.16(4) . . ?
S5A Sm1A S3A 123.792(19) . . ?
N1A Sm1A S7A 87.26(4) . . ?
N4A Sm1A S7A 58.50(4) . . ?
N3A Sm1A S7A 80.94(4) . . ?
N2A Sm1A S7A 137.19(4) . . ?
S5A Sm1A S7A 127.994(18) . . ?
S3A Sm1A S7A 80.023(17) . . ?
N1A Sm1A S1A 58.59(4) . . ?
N4A Sm1A S1A 89.05(4) . . ?
N3A Sm1A S1A 138.50(4) . . ?
N2A Sm1A S1A 80.44(4) . . ?
S5A Sm1A S1A 80.443(18) . . ?
S3A Sm1A S1A 127.017(17) . . ?
S7A Sm1A S1A 124.422(19) . . ?
N1A Sm1A C1A 26.57(6) . . ?
N4A Sm1A C1A 107.54(6) . . ?
N3A Sm1A C1A 168.66(6) . . ?
N2A Sm1A C1A 69.47(6) . . ?
S5A Sm1A C1A 111.18(5) . . ?
S3A Sm1A C1A 96.64(5) . . ?
S7A Sm1A C1A 110.37(5) . . ?
S1A Sm1A C1A 33.81(5) . . ?
N1A Sm1A C22A 105.41(6) . . ?
N4A Sm1A C22A 26.07(6) . . ?
N3A Sm1A C22A 70.86(6) . . ?
N2A Sm1A C22A 168.48(6) . . ?
S5A Sm1A C22A 97.92(5) . . ?
S3A Sm1A C22A 110.91(5) . . ?
S7A Sm1A C22A 33.70(5) . . ?
S1A Sm1A C22A 110.67(5) . . ?
C1A Sm1A C22A 117.91(6) . . ?
N1A Sm1A C15A 171.01(6) . . ?
N4A Sm1A C15A 71.52(6) . . ?
N3A Sm1A C15A 26.08(6) . . ?
N2A Sm1A C15A 101.68(6) . . ?
S5A Sm1A C15A 33.60(5) . . ?
S3A Sm1A C15A 107.50(5) . . ?
S7A Sm1A C15A 99.11(5) . . ?
S1A Sm1A C15A 112.42(5) . . ?
C1A Sm1A C15A 144.69(6) . . ?
C22A Sm1A C15A 77.34(6) . . ?
N1A Sm1A C8A 71.35(6) . . ?
N4A Sm1A C8A 169.99(6) . . ?
N3A Sm1A C8A 101.51(6) . . ?
N2A Sm1A C8A 25.69(6) . . ?
S5A Sm1A C8A 107.95(5) . . ?
S3A Sm1A C8A 33.39(4) . . ?
S7A Sm1A C8A 111.50(5) . . ?
S1A Sm1A C8A 98.13(5) . . ?
C1A Sm1A C8A 75.67(6) . . ?
C22A Sm1A C8A 144.05(6) . . ?
C15A Sm1A C8A 111.61(6) . . ?
C1A S1A Sm1A 75.83(8) . . ?
C2A S2A C1A 89.58(11) . . ?
C1A N1A C3A 111.53(19) . . ?
C1A N1A Sm1A 94.46(14) . . ?
C3A N1A Sm1A 136.75(15) . . ?
N1A C1A S1A 123.10(17) . . ?
N1A C1A S2A 114.23(17) . . ?
S1A C1A S2A 122.48(13) . . ?
N1A C1A Sm1A 58.97(12) . . ?
S1A C1A Sm1A 70.36(8) . . ?
S2A C1A Sm1A 148.02(11) . . ?
C7A C2A C3A 120.9(2) . . ?
C7A C2A S2A 129.40(19) . . ?
C3A C2A S2A 109.66(17) . . ?
N1A C3A C4A 126.1(2) . . ?
N1A C3A C2A 115.0(2) . . ?
C4A C3A C2A 118.9(2) . . ?
F1A C4A C5A 119.3(2) . . ?
F1A C4A C3A 121.2(2) . . ?
C5A C4A C3A 119.5(2) . . ?
F2A C5A C4A 120.2(2) . . ?
F2A C5A C6A 118.9(2) . . ?
C4A C5A C6A 120.9(2) . . ?
F3A C6A C7A 120.9(2) . . ?
F3A C6A C5A 118.8(2) . . ?
C7A C6A C5A 120.3(2) . . ?
F4A C7A C6A 120.0(2) . . ?
F4A C7A C2A 120.6(2) . . ?
C6A C7A C2A 119.4(2) . . ?
C8A S3A Sm1A 78.89(8) . . ?
C9A S4A C8A 89.32(11) . . ?
C8A N2A C10A 111.33(19) . . ?
C8A N2A Sm1A 96.20(14) . . ?
C10A N2A Sm1A 144.95(15) . . ?
N2A C8A S3A 122.71(17) . . ?
N2A C8A S4A 114.62(17) . . ?
S3A C8A S4A 122.62(13) . . ?
N2A C8A Sm1A 58.11(12) . . ?
S3A C8A Sm1A 67.72(7) . . ?
S4A C8A Sm1A 157.69(12) . . ?
C14A C9A C10A 121.0(2) . . ?
C14A C9A S4A 129.0(2) . . ?
C10A C9A S4A 110.02(17) . . ?
C11A C10A N2A 126.7(2) . . ?
C11A C10A C9A 118.6(2) . . ?
N2A C10A C9A 114.7(2) . . ?
F5A C11A C12A 118.6(2) . . ?
F5A C11A C10A 121.5(2) . . ?
C12A C11A C10A 119.9(2) . . ?
F6A C12A C11A 120.0(3) . . ?
F6A C12A C13A 119.0(2) . . ?
C11A C12A C13A 121.0(2) . . ?
F7A C13A C14A 120.7(3) . . ?
F7A C13A C12A 119.3(3) . . ?
C14A C13A C12A 120.0(2) . . ?
F8A C14A C13A 120.1(2) . . ?
F8A C14A C9A 120.3(3) . . ?
C13A C14A C9A 119.6(2) . . ?
C15A S5A Sm1A 78.19(8) . . ?
C16A S6A C15A 89.28(11) . . ?
C15A N3A C17A 111.50(19) . . ?
C15A N3A Sm1A 95.60(14) . . ?
C17A N3A Sm1A 144.30(15) . . ?
N3A C15A S5A 123.64(17) . . ?
N3A C15A S6A 114.45(17) . . ?
S5A C15A S6A 121.86(14) . . ?
N3A C15A Sm1A 58.32(12) . . ?
S5A C15A Sm1A 68.21(8) . . ?
S6A C15A Sm1A 158.10(12) . . ?
C21A C16A C17A 121.2(2) . . ?
C21A C16A S6A 128.6(2) . . ?
C17A C16A S6A 110.13(17) . . ?
N3A C17A C18A 126.9(2) . . ?
N3A C17A C16A 114.6(2) . . ?
C18A C17A C16A 118.4(2) . . ?
F9A C18A C19A 118.8(2) . . ?
F9A C18A C17A 121.5(2) . . ?
C19A C18A C17A 119.7(2) . . ?
F10A C19A C18A 119.9(2) . . ?
F10A C19A C20A 118.9(2) . . ?
C18A C19A C20A 121.2(2) . . ?
F11A C20A C21A 120.5(3) . . ?
F11A C20A C19A 119.8(3) . . ?
C21A C20A C19A 119.8(2) . . ?
F12A C21A C16A 120.1(2) . . ?
F12A C21A C20A 120.3(2) . . ?
C16A C21A C20A 119.6(2) . . ?
C22A S7A Sm1A 77.42(8) . . ?
C23A S8A C22A 89.36(11) . . ?
C22A N4A C24A 111.28(19) . . ?
C22A N4A Sm1A 95.67(14) . . ?
C24A N4A Sm1A 140.74(15) . . ?
N4A C22A S7A 122.84(18) . . ?
N4A C22A S8A 114.63(17) . . ?
S7A C22A S8A 122.43(14) . . ?
N4A C22A Sm1A 58.26(12) . . ?
S7A C22A Sm1A 68.88(7) . . ?
S8A C22A Sm1A 153.51(12) . . ?
C28A C23A C24A 120.5(2) . . ?
C28A C23A S8A 129.52(19) . . ?
C24A C23A S8A 110.02(18) . . ?
C25A C24A N4A 126.2(2) . . ?
C25A C24A C23A 119.0(2) . . ?
N4A C24A C23A 114.7(2) . . ?
F13A C25A C26A 118.9(2) . . ?
F13A C25A C24A 121.5(2) . . ?
C26A C25A C24A 119.6(2) . . ?
F14A C26A C25A 120.1(2) . . ?
F14A C26A C27A 118.8(2) . . ?
C25A C26A C27A 121.1(2) . . ?
F15A C27A C28A 120.5(2) . . ?
F15A C27A C26A 119.6(2) . . ?
C28A C27A C26A 119.9(2) . . ?
F16A C28A C27A 119.6(2) . . ?
F16A C28A C23A 120.5(2) . . ?
C27A C28A C23A 119.9(2) . . ?
N2B Sm1B N3B 109.37(6) . . ?
N2B Sm1B N1B 78.25(6) . . ?
N3B Sm1B N1B 163.20(6) . . ?
N2B Sm1B N4B 164.83(7) . . ?
N3B Sm1B N4B 75.60(6) . . ?
N1B Sm1B N4B 101.01(6) . . ?
N2B Sm1B S5B 87.09(5) . . ?
N3B Sm1B S5B 58.93(5) . . ?
N1B Sm1B S5B 137.63(5) . . ?
N4B Sm1B S5B 83.42(5) . . ?
N2B Sm1B S7B 135.46(5) . . ?
N3B Sm1B S7B 79.97(5) . . ?
N1B Sm1B S7B 84.23(5) . . ?
N4B Sm1B S7B 58.80(5) . . ?
S5B Sm1B S7B 130.436(19) . . ?
N2B Sm1B S3B 58.47(5) . . ?
N3B Sm1B S3B 90.16(5) . . ?
N1B Sm1B S3B 81.10(5) . . ?
N4B Sm1B S3B 136.63(5) . . ?
S5B Sm1B S3B 123.88(2) . . ?
S7B Sm1B S3B 78.64(2) . . ?
N2B Sm1B S1B 79.32(5) . . ?
N3B Sm1B S1B 136.76(5) . . ?
N1B Sm1B S1B 58.32(5) . . ?
N4B Sm1B S1B 87.39(5) . . ?
S5B Sm1B S1B 80.082(18) . . ?
S7B Sm1B S1B 124.199(19) . . ?
S3B Sm1B S1B 126.83(2) . . ?
N2B Sm1B C15B 108.09(7) . . ?
N3B Sm1B C15B 26.86(6) . . ?
N1B Sm1B C15B 166.11(6) . . ?
N4B Sm1B C15B 69.54(6) . . ?
S5B Sm1B C15B 34.04(5) . . ?
S7B Sm1B C15B 98.58(5) . . ?
S3B Sm1B C15B 112.78(5) . . ?
S1B Sm1B C15B 109.92(5) . . ?
N2B Sm1B C8B 26.32(7) . . ?
N3B Sm1B C8B 109.01(7) . . ?
N1B Sm1B C8B 70.90(7) . . ?
N4B Sm1B C8B 166.81(7) . . ?
S5B Sm1B C8B 109.63(5) . . ?
S7B Sm1B C8B 109.15(5) . . ?
S3B Sm1B C8B 33.73(6) . . ?
S1B Sm1B C8B 96.57(6) . . ?
C15B Sm1B C8B 120.22(7) . . ?
N2B Sm1B C22B 168.96(7) . . ?
N3B Sm1B C22B 71.12(6) . . ?
N1B Sm1B C22B 98.49(6) . . ?
N4B Sm1B C22B 25.91(7) . . ?
S5B Sm1B C22B 102.04(5) . . ?
S7B Sm1B C22B 33.55(5) . . ?
S3B Sm1B C22B 110.74(5) . . ?
S1B Sm1B C22B 108.14(5) . . ?
C15B Sm1B C22B 77.49(6) . . ?
C8B Sm1B C22B 142.66(7) . . ?
N2B Sm1B C1B 71.49(7) . . ?
N3B Sm1B C1B 170.20(6) . . ?
N1B Sm1B C1B 25.85(6) . . ?
N4B Sm1B C1B 101.15(6) . . ?
S5B Sm1B C1B 111.77(5) . . ?
S7B Sm1B C1B 106.46(5) . . ?
S3B Sm1B C1B 98.29(5) . . ?
S1B Sm1B C1B 33.45(5) . . ?
C15B Sm1B C1B 143.34(7) . . ?
C8B Sm1B C1B 76.25(7) . . ?
C22B Sm1B C1B 110.02(6) . . ?
C1B S1B Sm1B 77.92(8) . . ?
C2B S2B C1B 89.48(12) . . ?
C1B N1B C3B 111.5(2) . . ?
C1B N1B Sm1B 96.36(14) . . ?
C3B N1B Sm1B 142.08(16) . . ?
N1B C1B S1B 123.03(18) . . ?
N1B C1B S2B 114.46(18) . . ?
S1B C1B S2B 122.45(14) . . ?
N1B C1B Sm1B 57.78(12) . . ?
S1B C1B Sm1B 68.62(8) . . ?
S2B C1B Sm1B 156.32(12) . . ?
C7B C2B C3B 120.8(2) . . ?
C7B C2B S2B 129.4(2) . . ?
C3B C2B S2B 109.77(18) . . ?
N1B C3B C4B 126.6(2) . . ?
N1B C3B C2B 114.7(2) . . ?
C4B C3B C2B 118.7(2) . . ?
F1B C4B C5B 118.5(2) . . ?
F1B C4B C3B 121.6(2) . . ?
C5B C4B C3B 119.9(2) . . ?
F2B C5B C4B 120.1(2) . . ?
F2B C5B C6B 119.3(2) . . ?
C4B C5B C6B 120.7(2) . . ?
F3B C6B C7B 121.1(2) . . ?
F3B C6B C5B 118.8(2) . . ?
C7B C6B C5B 120.2(2) . . ?
F4B C7B C6B 119.6(2) . . ?
F4B C7B C2B 120.7(2) . . ?
C6B C7B C2B 119.6(2) . . ?
C8B S3B Sm1B 76.74(9) . . ?
C9B S4B C8B 89.60(13) . . ?
C8B N2B C10B 111.6(2) . . ?
C8B N2B Sm1B 94.65(15) . . ?
C10B N2B Sm1B 138.39(16) . . ?
N2B C8B S3B 123.1(2) . . ?
N2B C8B S4B 114.1(2) . . ?
S3B C8B S4B 122.62(15) . . ?
N2B C8B Sm1B 59.04(13) . . ?
S3B C8B Sm1B 69.53(9) . . ?
S4B C8B Sm1B 149.90(14) . . ?
C14B C9B C10B 120.5(3) . . ?
C14B C9B S4B 129.8(2) . . ?
C10B C9B S4B 109.7(2) . . ?
N2B C10B C11B 126.4(2) . . ?
N2B C10B C9B 115.0(2) . . ?
C11B C10B C9B 118.6(2) . . ?
F5B C11B C12B 119.1(2) . . ?
F5B C11B C10B 120.9(2) . . ?
C12B C11B C10B 120.0(2) . . ?
F6B C12B C11B 120.6(2) . . ?
F6B C12B C13B 118.8(3) . . ?
C11B C12B C13B 120.6(3) . . ?
F7B C13B C14B 120.9(3) . . ?
F7B C13B C12B 118.6(3) . . ?
C14B C13B C12B 120.5(3) . . ?
F8B C14B C13B 120.7(3) . . ?
F8B C14B C9B 119.5(3) . . ?
C13B C14B C9B 119.8(3) . . ?
C15B S5B Sm1B 76.24(8) . . ?
C16B S6B C15B 89.58(12) . . ?
C15B N3B C17B 111.36(19) . . ?
C15B N3B Sm1B 92.67(14) . . ?
C17B N3B Sm1B 138.79(15) . . ?
N3B C15B S5B 123.32(18) . . ?
N3B C15B S6B 114.22(18) . . ?
S5B C15B S6B 122.37(14) . . ?
N3B C15B Sm1B 60.47(12) . . ?
S5B C15B Sm1B 69.72(8) . . ?
S6B C15B Sm1B 148.21(12) . . ?
C21B C16B C17B 121.0(3) . . ?
C21B C16B S6B 129.1(2) . . ?
C17B C16B S6B 109.92(18) . . ?
C18B C17B N3B 126.4(2) . . ?
C18B C17B C16B 118.7(2) . . ?
N3B C17B C16B 114.9(2) . . ?
F9B C18B C19B 118.9(2) . . ?
F9B C18B C17B 121.2(2) . . ?
C19B C18B C17B 119.9(2) . . ?
F10B C19B C18B 120.0(3) . . ?
F10B C19B C20B 119.3(2) . . ?
C18B C19B C20B 120.8(3) . . ?
F11B C20B C21B 120.6(3) . . ?
F11B C20B C19B 119.4(3) . . ?
C21B C20B C19B 120.0(2) . . ?
F12B C21B C20B 120.3(3) . . ?
F12B C21B C16B 120.2(3) . . ?
C20B C21B C16B 119.5(3) . . ?
C22B S7B Sm1B 78.70(8) . . ?
C23B S8B C22B 89.28(12) . . ?
C22B N4B C24B 111.5(2) . . ?
C22B N4B Sm1B 96.10(15) . . ?
C24B N4B Sm1B 145.87(16) . . ?
N4B C22B S7B 123.52(18) . . ?
N4B C22B S8B 114.67(18) . . ?
S7B C22B S8B 121.74(15) . . ?
N4B C22B Sm1B 58.00(12) . . ?
S7B C22B Sm1B 67.75(8) . . ?
S8B C22B Sm1B 159.82(12) . . ?
C28B C23B C24B 120.5(3) . . ?
C28B C23B S8B 129.2(2) . . ?
C24B C23B S8B 110.32(19) . . ?
N4B C24B C25B 127.0(2) . . ?
N4B C24B C23B 114.2(2) . . ?
C25B C24B C23B 118.8(2) . . ?
F13B C25B C26B 119.0(2) . . ?
F13B C25B C24B 121.5(2) . . ?
C26B C25B C24B 119.5(2) . . ?
F14B C26B C25B 119.5(3) . . ?
F14B C26B C27B 119.4(2) . . ?
C25B C26B C27B 121.1(3) . . ?
F15B C27B C28B 120.8(3) . . ?
F15B C27B C26B 119.1(3) . . ?
C28B C27B C26B 120.1(3) . . ?
F16B C28B C27B 119.8(3) . . ?
F16B C28B C23B 120.3(3) . . ?
C27B C28B C23B 120.0(3) . . ?
O6^ Na1C O2C 156.2(4) . . ?
O6^ Na1C O4C 98.8(5) . . ?
O2C Na1C O4C 96.99(7) . . ?
O6^ Na1C O3C 102.0(3) . . ?
O2C Na1C O3C 99.83(8) . . ?
O4C Na1C O3C 71.48(7) . . ?
O2C Na1C O6C 159.2(6) . . ?
O4C Na1C O6C 100.7(7) . . ?
O3C Na1C O6C 96.1(4) . . ?
O6^ Na1C O5^ 71.8(3) . . ?
O2C Na1C O5^ 91.83(18) . . ?
O4C Na1C O5^ 85.6(2) . . ?
O3C Na1C O5^ 155.3(2) . . ?
O6^ Na1C O1C 94.9(5) . . ?
O2C Na1C O1C 72.87(7) . . ?
O4C Na1C O1C 163.81(8) . . ?
O3C Na1C O1C 97.36(7) . . ?
O6C Na1C O1C 92.0(6) . . ?
O5^ Na1C O1C 106.9(2) . . ?
O2C Na1C O5C 98.5(2) . . ?
O4C Na1C O5C 94.6(3) . . ?
O3C Na1C O5C 158.2(3) . . ?
O6C Na1C O5C 69.4(4) . . ?
O1C Na1C O5C 99.3(3) . . ?
C2C O1C C1C 112.0(2) . . ?
C2C O1C Na1C 103.42(15) . . ?
C1C O1C Na1C 120.02(17) . . ?
C4C O2C C3C 112.8(2) . . ?
C4C O2C Na1C 124.44(17) . . ?
C3C O2C Na1C 114.16(15) . . ?
O1C C1C H1A 109.5 . . ?
O1C C1C H1B 109.5 . . ?
H1A C1C H1B 109.5 . . ?
O1C C1C H1C 109.5 . . ?
H1A C1C H1C 109.5 . . ?
H1B C1C H1C 109.5 . . ?
O1C C2C C3C 109.6(2) . . ?
O1C C2C H2A 109.8 . . ?
C3C C2C H2A 109.8 . . ?
O1C C2C H2B 109.8 . . ?
C3C C2C H2B 109.8 . . ?
H2A C2C H2B 108.2 . . ?
O2C C3C C2C 109.8(2) . . ?
O2C C3C H3A 109.7 . . ?
C2C C3C H3A 109.7 . . ?
O2C C3C H3B 109.7 . . ?
C2C C3C H3B 109.7 . . ?
H3A C3C H3B 108.2 . . ?
O2C C4C H4A 109.5 . . ?
O2C C4C H4B 109.5 . . ?
H4A C4C H4B 109.5 . . ?
O2C C4C H4C 109.5 . . ?
H4A C4C H4C 109.5 . . ?
H4B C4C H4C 109.5 . . ?
C5C O3C C6C 112.0(2) . . ?
C5C O3C Na1C 119.04(17) . . ?
C6C O3C Na1C 112.33(14) . . ?
C7C O4C C8C 112.2(2) . . ?
C7C O4C Na1C 111.42(15) . . ?
C8C O4C Na1C 120.17(17) . . ?
O3C C5C H5A 109.5 . . ?
O3C C5C H5B 109.5 . . ?
H5A C5C H5B 109.5 . . ?
O3C C5C H5C 109.5 . . ?
H5A C5C H5C 109.5 . . ?
H5B C5C H5C 109.5 . . ?
O3C C6C C7C 108.4(2) . . ?
O3C C6C H6A 110.0 . . ?
C7C C6C H6A 110.0 . . ?
O3C C6C H6B 110.0 . . ?
C7C C6C H6B 110.0 . . ?
H6A C6C H6B 108.4 . . ?
O4C C7C C6C 107.6(2) . . ?
O4C C7C H7A 110.2 . . ?
C6C C7C H7A 110.2 . . ?
O4C C7C H7B 110.2 . . ?
C6C C7C H7B 110.2 . . ?
H7A C7C H7B 108.5 . . ?
O4C C8C H8A 109.5 . . ?
O4C C8C H8B 109.5 . . ?
H8A C8C H8B 109.5 . . ?
O4C C8C H8C 109.5 . . ?
H8A C8C H8C 109.5 . . ?
H8B C8C H8C 109.5 . . ?
C9C O5C C10C 113.9(7) . . ?
C9C O5C Na1C 124.5(8) . . ?
C10C O5C Na1C 112.7(6) . . ?
C11C O6C C12C 110.6(14) . . ?
C11C O6C Na1C 113.8(13) . . ?
C12C O6C Na1C 115.3(16) . . ?
O5C C9C H9CA 109.5 . . ?
O5C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
O5C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
O5C C10C C11C 110.3(11) . . ?
O5C C10C H10A 109.6 . . ?
C11C C10C H10A 109.6 . . ?
O5C C10C H10B 109.6 . . ?
C11C C10C H10B 109.6 . . ?
H10A C10C H10B 108.1 . . ?
O6C C11C C10C 108.4(12) . . ?
O6C C11C H11G 110.0 . . ?
C10C C11C H11G 110.0 . . ?
O6C C11C H11H 110.0 . . ?
C10C C11C H11H 110.0 . . ?
H11G C11C H11H 108.4 . . ?
O6C C12C H12A 109.5 . . ?
O6C C12C H12B 109.5 . . ?
H12A C12C H12B 109.5 . . ?
O6C C12C H12C 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
C9^ O5^ C10^ 113.5(5) . . ?
C9^ O5^ Na1C 121.1(6) . . ?
C10^ O5^ Na1C 108.8(5) . . ?
C11^ O6^ C12^ 116.7(10) . . ?
C11^ O6^ Na1C 116.1(9) . . ?
C12^ O6^ Na1C 120.8(11) . . ?
O5^ C9^ H9^A 109.5 . . ?
O5^ C9^ H9^B 109.5 . . ?
H9^A C9^ H9^B 109.5 . . ?
O5^ C9^ H9^C 109.5 . . ?
H9^A C9^ H9^C 109.5 . . ?
H9^B C9^ H9^C 109.5 . . ?
O5^ C10^ C11^ 109.9(8) . . ?
O5^ C10^ H10C 109.7 . . ?
C11^ C10^ H10C 109.7 . . ?
O5^ C10^ H10D 109.7 . . ?
C11^ C10^ H10D 109.7 . . ?
H10C C10^ H10D 108.2 . . ?
O6^ C11^ C10^ 110.9(8) . . ?
O6^ C11^ H11A 109.5 . . ?
C10^ C11^ H11A 109.5 . . ?
O6^ C11^ H11B 109.5 . . ?
C10^ C11^ H11B 109.5 . . ?
H11A C11^ H11B 108.1 . . ?
O6^ C12^ H12J 109.5 . . ?
O6^ C12^ H12K 109.5 . . ?
H12J C12^ H12K 109.5 . . ?
O6^ C12^ H12L 109.5 . . ?
H12J C12^ H12L 109.5 . . ?
H12K C12^ H12L 109.5 . . ?
O5* Na1D O4D 160.1(2) . . ?
O4D Na1D O5D 158.47(12) . . ?
O4D Na1D O6D 90.52(12) . . ?
O5D Na1D O6D 70.80(16) . . ?
O5* Na1D O6* 70.7(3) . . ?
O4D Na1D O6* 89.39(19) . . ?
O5* Na1D O3D 111.64(18) . . ?
O4D Na1D O3D 71.10(6) . . ?
O5D Na1D O3D 98.32(11) . . ?
O6D Na1D O3D 92.4(2) . . ?
O6* Na1D O3D 99.0(4) . . ?
O5* Na1D O2D 102.7(2) . . ?
O4D Na1D O2D 96.69(7) . . ?
O5D Na1D O2D 102.87(12) . . ?
O6D Na1D O2D 171.55(16) . . ?
O6* Na1D O2D 166.8(4) . . ?
O3D Na1D O2D 94.13(7) . . ?
O5* Na1D O1D 87.33(18) . . ?
O4D Na1D O1D 94.57(7) . . ?
O5D Na1D O1D 100.12(12) . . ?
O6D Na1D O1D 103.8(2) . . ?
O6* Na1D O1D 96.6(5) . . ?
O3D Na1D O1D 158.62(7) . . ?
O2D Na1D O1D 71.28(6) . . ?
C2D O1D C1D 112.07(19) . . ?
C2D O1D Na1D 108.43(14) . . ?
C1D O1D Na1D 117.78(15) . . ?
C4D O2D C3D 111.56(19) . . ?
C4D O2D Na1D 123.54(15) . . ?
C3D O2D Na1D 112.83(14) . . ?
O1D C1D H1D 109.5 . . ?
O1D C1D H1E 109.5 . . ?
H1D C1D H1E 109.5 . . ?
O1D C1D H1F 109.5 . . ?
H1D C1D H1F 109.5 . . ?
H1E C1D H1F 109.5 . . ?
O1D C2D C3D 108.32(19) . . ?
O1D C2D H2C 110.0 . . ?
C3D C2D H2C 110.0 . . ?
O1D C2D H2D 110.0 . . ?
C3D C2D H2D 110.0 . . ?
H2C C2D H2D 108.4 . . ?
O2D C3D C2D 108.48(19) . . ?
O2D C3D H3C 110.0 . . ?
C2D C3D H3C 110.0 . . ?
O2D C3D H3D 110.0 . . ?
C2D C3D H3D 110.0 . . ?
H3C C3D H3D 108.4 . . ?
O2D C4D H4D 109.5 . . ?
O2D C4D H4E 109.5 . . ?
H4D C4D H4E 109.5 . . ?
O2D C4D H4F 109.5 . . ?
H4D C4D H4F 109.5 . . ?
H4E C4D H4F 109.5 . . ?
C5D O3D C6D 111.56(19) . . ?
C5D O3D Na1D 118.83(15) . . ?
C6D O3D Na1D 112.98(14) . . ?
C8D O4D C7D 112.70(19) . . ?
C8D O4D Na1D 119.07(15) . . ?
C7D O4D Na1D 112.28(14) . . ?
O3D C5D H5D 109.5 . . ?
O3D C5D H5E 109.5 . . ?
H5D C5D H5E 109.5 . . ?
O3D C5D H5F 109.5 . . ?
H5D C5D H5F 109.5 . . ?
H5E C5D H5F 109.5 . . ?
O3D C6D C7D 108.42(19) . . ?
O3D C6D H6C 110.0 . . ?
C7D C6D H6C 110.0 . . ?
O3D C6D H6D 110.0 . . ?
C7D C6D H6D 110.0 . . ?
H6C C6D H6D 108.4 . . ?
O4D C7D C6D 107.9(2) . . ?
O4D C7D H7C 110.1 . . ?
C6D C7D H7C 110.1 . . ?
O4D C7D H7D 110.1 . . ?
C6D C7D H7D 110.1 . . ?
H7C C7D H7D 108.4 . . ?
O4D C8D H8D 109.5 . . ?
O4D C8D H8E 109.5 . . ?
H8D C8D H8E 109.5 . . ?
O4D C8D H8F 109.5 . . ?
H8D C8D H8F 109.5 . . ?
H8E C8D H8F 109.5 . . ?
C9D O5D C10D 110.1(7) . . ?
C9D O5D Na1D 119.1(6) . . ?
C10D O5D Na1D 109.9(4) . . ?
C11D O6D C12D 115.1(6) . . ?
C11D O6D Na1D 115.6(4) . . ?
C12D O6D Na1D 125.6(4) . . ?
O5D C9D H9G 109.5 . . ?
O5D C9D H9H 109.5 . . ?
H9G C9D H9H 109.5 . . ?
O5D C9D H9K 109.5 . . ?
H9G C9D H9K 109.5 . . ?
H9H C9D H9K 109.5 . . ?
O5D C10D C11D 108.3(6) . . ?
O5D C10D H10E 110.0 . . ?
C11D C10D H10E 110.0 . . ?
O5D C10D H10F 110.0 . . ?
C11D C10D H10F 110.0 . . ?
H10E C10D H10F 108.4 . . ?
O6D C11D C10D 111.3(5) . . ?
O6D C11D H11C 109.4 . . ?
C10D C11D H11C 109.4 . . ?
O6D C11D H11D 109.4 . . ?
C10D C11D H11D 109.4 . . ?
H11C C11D H11D 108.0 . . ?
O6D C12D H12D 109.5 . . ?
O6D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
O6D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C9* O5* C10* 112.4(12) . . ?
C9* O5* Na1D 120.9(11) . . ?
C10* O5* Na1D 116.3(7) . . ?
C11* O6* C12* 117.7(11) . . ?
C11* O6* Na1D 115.0(7) . . ?
C12* O6* Na1D 127.3(7) . . ?
O5* C9* H9L 109.5 . . ?
O5* C9* H9M 109.5 . . ?
H9L C9* H9M 109.5 . . ?
O5* C9* H9N 109.5 . . ?
H9L C9* H9N 109.5 . . ?
H9M C9* H9N 109.5 . . ?
O5* C10* C11* 107.5(8) . . ?
O5* C10* H10G 110.2 . . ?
C11* C10* H10G 110.2 . . ?
O5* C10* H10H 110.2 . . ?
C11* C10* H10H 110.2 . . ?
H10G C10* H10H 108.5 . . ?
O6* C11* C10* 116.1(10) . . ?
O6* C11* H11E 108.3 . . ?
C10* C11* H11E 108.3 . . ?
O6* C11* H11F 108.3 . . ?
C10* C11* H11F 108.3 . . ?
H11E C11* H11F 107.4 . . ?
O6* C12* H12G 109.5 . . ?
O6* C12* H12H 109.5 . . ?
H12G C12* H12H 109.5 . . ?
O6* C12* H12I 109.5 . . ?
H12G C12* H12I 109.5 . . ?
H12H C12* H12I 109.5 . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_ybmbtf4lidme3
_database_code_depnum_ccdc_archive 'CCDC 1841275'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 F16 N4 S8 Yb, C12 H30 Li O6'
_chemical_formula_sum            'C40 H30 F16 Li N4 O6 S8 Yb'
_chemical_formula_weight         1403.14

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'
Li Li -0.0003 0.0001 '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                   13.8956(8)
_cell_length_b                   32.1223(17)
_cell_length_c                   23.7949(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.296(2)
_cell_angle_gamma                90
_cell_volume                     10194.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.04

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             5528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.271
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118646
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_full        25.030
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18191
_reflns_number_gt                16300
_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       APEX3
_computing_cell_refinement       'SAINT (8.37A)'
_computing_data_reduction        'SAINT (8.37A)'
_computing_structure_solution    'SHELXT (2014/5)'
_computing_structure_refinement  'SHELXL (2017/1)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+375.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18191
_refine_ls_number_parameters     1382
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2098
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.032
_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
Yb1A Yb 0.72753(4) 0.56352(2) 0.73796(2) 0.01352(14) Uani 1 1 d . . . . .
S1A S 0.5992(2) 0.49834(9) 0.69174(13) 0.0187(6) Uani 1 1 d . . . . .
S2A S 0.5072(3) 0.52354(10) 0.56495(13) 0.0211(7) Uani 1 1 d . . . . .
N1A N 0.5890(8) 0.5750(3) 0.6491(4) 0.015(2) Uani 1 1 d . . . . .
C1A C 0.5674(10) 0.5352(4) 0.6390(6) 0.019(3) Uani 1 1 d . . . . .
C2A C 0.5139(9) 0.5759(4) 0.5478(6) 0.019(3) Uani 1 1 d . . . . .
C3A C 0.4817(10) 0.5949(4) 0.4938(6) 0.022(3) Uani 1 1 d . . . . .
C4A C 0.4940(10) 0.6374(4) 0.4896(6) 0.022(3) Uani 1 1 d . . . . .
C5A C 0.5341(10) 0.6603(4) 0.5398(6) 0.020(3) Uani 1 1 d . . . . .
C6A C 0.5659(10) 0.6418(4) 0.5943(5) 0.019(3) Uani 1 1 d . . . . .
C7A C 0.5583(8) 0.5992(4) 0.5985(5) 0.012(2) Uani 1 1 d . . . . .
F1A F 0.4416(6) 0.5725(2) 0.4449(3) 0.0292(18) Uani 1 1 d . . . . .
F2A F 0.4639(6) 0.6567(2) 0.4372(3) 0.0289(18) Uani 1 1 d . . . . .
F3A F 0.5418(6) 0.7018(2) 0.5346(3) 0.0287(18) Uani 1 1 d . . . . .
F4A F 0.6027(6) 0.6661(2) 0.6415(3) 0.0254(17) Uani 1 1 d . . . . .
S3A S 0.8202(2) 0.62103(9) 0.68338(13) 0.0195(6) Uani 1 1 d . . . . .
S4A S 0.8077(3) 0.58009(10) 0.56575(13) 0.0217(7) Uani 1 1 d . . . . .
N2A N 0.8028(8) 0.5404(3) 0.6608(5) 0.018(2) Uani 1 1 d . . . . .
C8A C 0.8129(9) 0.5784(4) 0.6409(5) 0.016(2) Uani 1 1 d . . . . .
C9A C 0.7933(10) 0.5267(4) 0.5628(5) 0.017(3) Uani 1 1 d . . . . .
C10A C 0.7844(11) 0.5007(4) 0.5145(6) 0.027(3) Uani 1 1 d . . . . .
C11A C 0.7737(12) 0.4587(4) 0.5214(6) 0.032(3) Uani 1 1 d . . . . .
C12A C 0.7783(11) 0.4422(4) 0.5757(7) 0.028(3) Uani 1 1 d . . . . .
C13A C 0.7895(10) 0.4675(4) 0.6238(6) 0.022(3) Uani 1 1 d . . . . .
C14A C 0.7942(9) 0.5106(4) 0.6175(5) 0.018(3) Uani 1 1 d . . . . .
F5A F 0.7827(8) 0.5165(3) 0.4622(3) 0.041(2) Uani 1 1 d . . . . .
F6A F 0.7620(8) 0.4326(3) 0.4752(4) 0.046(2) Uani 1 1 d . . . . .
F7A F 0.7739(7) 0.4005(2) 0.5814(4) 0.039(2) Uani 1 1 d . . . . .
F8A F 0.7965(6) 0.4501(2) 0.6762(3) 0.0287(18) Uani 1 1 d . . . . .
S5A S 0.8340(3) 0.49651(10) 0.80046(14) 0.0227(7) Uani 1 1 d . . . . .
S6A S 0.9325(3) 0.53210(13) 0.92111(15) 0.0320(8) Uani 1 1 d . . . . .
N3A N 0.8703(8) 0.5758(3) 0.8257(4) 0.019(2) Uani 1 1 d . . . . .
C15A C 0.8792(10) 0.5377(4) 0.8451(5) 0.021(3) Uani 1 1 d . . . . .
C16A C 0.9450(11) 0.5863(5) 0.9273(6) 0.033(3) Uani 1 1 d . . . . .
C17A C 0.9809(13) 0.6110(6) 0.9756(6) 0.045(4) Uani 1 1 d . . . . .
C18A C 0.9882(14) 0.6522(6) 0.9711(7) 0.048(5) Uani 1 1 d . . . . .
C19A C 0.9566(12) 0.6708(5) 0.9159(7) 0.039(4) Uani 1 1 d . . . . .
C20A C 0.9151(10) 0.6471(4) 0.8662(6) 0.024(3) Uani 1 1 d . . . . .
C21A C 0.9080(9) 0.6041(5) 0.8708(6) 0.024(3) Uani 1 1 d . . . . .
F9A F 1.0133(9) 0.5920(4) 1.0291(4) 0.062(3) Uani 1 1 d . U . . .
F10A F 1.0241(10) 0.6772(4) 1.0172(4) 0.072(4) Uani 1 1 d . . . . .
F11A F 0.9656(7) 0.7120(3) 0.9106(4) 0.047(2) Uani 1 1 d . . . . .
F12A F 0.8897(6) 0.6663(2) 0.8140(3) 0.0284(18) Uani 1 1 d . . . . .
S7A S 0.6567(2) 0.63658(9) 0.77629(13) 0.0199(6) Uani 1 1 d . . . . .
S8A S 0.6733(2) 0.61561(9) 0.90343(13) 0.0192(6) Uani 1 1 d . . . . .
N4A N 0.6502(7) 0.5613(3) 0.8188(4) 0.015(2) Uani 1 1 d . . . . .
C22A C 0.6554(10) 0.6018(4) 0.8295(5) 0.018(3) Uani 1 1 d . . . . .
C23A C 0.6765(9) 0.5632(4) 0.9214(5) 0.019(3) Uani 1 1 d . . . . .
C24A C 0.6945(10) 0.5448(4) 0.9762(5) 0.022(3) Uani 1 1 d . . . . .
C25A C 0.6939(11) 0.5027(4) 0.9803(5) 0.024(3) Uani 1 1 d . . . . .
C26A C 0.6764(10) 0.4778(4) 0.9301(6) 0.023(3) Uani 1 1 d . . . . .
C27A C 0.6567(9) 0.4958(4) 0.8763(5) 0.017(2) Uani 1 1 d . . . . .
C28A C 0.6603(10) 0.5385(4) 0.8710(5) 0.018(3) Uani 1 1 d . . . . .
F13A F 0.7111(6) 0.5685(2) 1.0245(3) 0.0294(18) Uani 1 1 d . . . . .
F14A F 0.7123(7) 0.4837(2) 1.0333(3) 0.035(2) Uani 1 1 d . . . . .
F15A F 0.6768(6) 0.4365(2) 0.9365(3) 0.0291(18) Uani 1 1 d . . . . .
F16A F 0.6328(6) 0.4709(2) 0.8285(3) 0.0217(16) Uani 1 1 d . . . . .
Li1A Li 0.2663(16) 0.1835(6) 0.2686(8) 0.014(2) Uani 1 1 d . . . . .
O1A O 0.1409(7) 0.1574(3) 0.2151(4) 0.0237(19) Uani 1 1 d . . . . .
O2A O 0.1511(7) 0.2285(3) 0.2758(4) 0.0237(18) Uani 1 1 d . . . . .
C29A C 0.1192(11) 0.1142(4) 0.2063(6) 0.022(3) Uani 1 1 d . . . . .
H29A H 0.076782 0.109643 0.166279 0.033 Uiso 1 1 calc R U . . .
H29B H 0.083871 0.104588 0.234231 0.033 Uiso 1 1 calc R U . . .
H29C H 0.181878 0.098615 0.212336 0.033 Uiso 1 1 calc R U . . .
C30A C 0.0521(9) 0.1817(4) 0.2062(6) 0.020(2) Uani 1 1 d . . . . .
H30A H 0.013498 0.172341 0.233098 0.024 Uiso 1 1 calc R U . . .
H30B H 0.009434 0.178370 0.165515 0.024 Uiso 1 1 calc R U . . .
C31A C 0.0812(10) 0.2269(4) 0.2179(6) 0.022(3) Uani 1 1 d . . . . .
H31A H 0.113052 0.237437 0.188317 0.027 Uiso 1 1 calc R U . . .
H31B H 0.021326 0.244042 0.216250 0.027 Uiso 1 1 calc R U . . .
C32A C 0.1682(11) 0.2693(4) 0.2978(6) 0.025(3) Uani 1 1 d . . . . .
H32A H 0.104577 0.281646 0.299395 0.037 Uiso 1 1 calc R U . . .
H32B H 0.197040 0.285955 0.272079 0.037 Uiso 1 1 calc R U . . .
H32C H 0.214863 0.268578 0.337234 0.037 Uiso 1 1 calc R U . . .
O3A O 0.3130(7) 0.2072(3) 0.1989(4) 0.0219(18) Uani 1 1 d . . . . .
O4A O 0.3739(7) 0.2291(3) 0.3095(4) 0.0216(18) Uani 1 1 d . . . . .
C33A C 0.2667(12) 0.2007(5) 0.1378(6) 0.033(3) Uani 1 1 d . . . . .
H33A H 0.317465 0.202830 0.116458 0.050 Uiso 1 1 calc R U . . .
H33B H 0.214931 0.221885 0.123292 0.050 Uiso 1 1 calc R U . . .
H33C H 0.236093 0.172985 0.131756 0.050 Uiso 1 1 calc R U . . .
C34A C 0.3582(10) 0.2472(4) 0.2115(5) 0.022(3) Uani 1 1 d . . . . .
H34A H 0.306275 0.268643 0.209712 0.026 Uiso 1 1 calc R U . . .
H34B H 0.394841 0.254358 0.182691 0.026 Uiso 1 1 calc R U . . .
C35A C 0.4285(11) 0.2453(4) 0.2713(5) 0.024(3) Uani 1 1 d . . . . .
H35A H 0.485984 0.226998 0.271760 0.029 Uiso 1 1 calc R U . . .
H35B H 0.454464 0.273475 0.284275 0.029 Uiso 1 1 calc R U . . .
C36A C 0.4342(11) 0.2263(4) 0.3682(5) 0.024(3) Uani 1 1 d . . . . .
H36A H 0.460911 0.253826 0.381923 0.036 Uiso 1 1 calc R U . . .
H36B H 0.489854 0.206993 0.370449 0.036 Uiso 1 1 calc R U . . .
H36C H 0.393585 0.215963 0.392948 0.036 Uiso 1 1 calc R U . . .
O5A O 0.2602(7) 0.1551(3) 0.3493(4) 0.0212(18) Uani 1 1 d . . . . .
O6A O 0.3588(7) 0.1300(3) 0.2719(4) 0.0232(18) Uani 1 1 d . . . . .
C37A C 0.1724(11) 0.1554(4) 0.3685(7) 0.030(3) Uani 1 1 d . . . . .
H37A H 0.189235 0.146889 0.409602 0.044 Uiso 1 1 calc R U . . .
H37B H 0.123050 0.136084 0.344587 0.044 Uiso 1 1 calc R U . . .
H37C H 0.144155 0.183603 0.364422 0.044 Uiso 1 1 calc R U . . .
C38A C 0.3035(11) 0.1142(4) 0.3551(6) 0.025(3) Uani 1 1 d . . . . .
H38A H 0.254042 0.093732 0.332972 0.031 Uiso 1 1 calc R U . . .
H38B H 0.324737 0.105774 0.396783 0.031 Uiso 1 1 calc R U . . .
C39A C 0.3929(10) 0.1160(4) 0.3310(5) 0.020(2) Uani 1 1 d . . . . .
H39A H 0.443876 0.135396 0.354462 0.024 Uiso 1 1 calc R U . . .
H39B H 0.423656 0.088059 0.332547 0.024 Uiso 1 1 calc R U . . .
C40A C 0.4340(11) 0.1267(5) 0.2431(7) 0.032(3) Uani 1 1 d . . . . .
H40A H 0.455907 0.097696 0.243740 0.048 Uiso 1 1 calc R U . . .
H40B H 0.491124 0.144274 0.262919 0.048 Uiso 1 1 calc R U . . .
H40C H 0.407344 0.135946 0.202376 0.048 Uiso 1 1 calc R U . . .
Yb1B Yb 0.25717(4) 0.31988(2) 0.75367(2) 0.01518(14) Uani 1 1 d . . . . .
S1B S 0.2017(2) 0.38135(9) 0.82132(14) 0.0199(6) Uani 1 1 d . . . . .
S2B S 0.2040(3) 0.33788(10) 0.93531(13) 0.0220(7) Uani 1 1 d . . . . .
N1B N 0.1940(8) 0.3003(3) 0.8370(5) 0.020(2) Uani 1 1 d . . . . .
C1B C 0.1971(10) 0.3376(4) 0.8598(5) 0.018(3) Uani 1 1 d . . . . .
C2B C 0.2011(10) 0.2842(4) 0.9341(5) 0.017(3) Uani 1 1 d . . . . .
C3B C 0.2014(11) 0.2569(4) 0.9798(5) 0.025(3) Uani 1 1 d . . . . .
C4B C 0.1963(10) 0.2149(4) 0.9694(5) 0.022(3) Uani 1 1 d . . . . .
C5B C 0.1872(10) 0.1993(4) 0.9130(6) 0.020(3) Uani 1 1 d . . . . .
C6B C 0.1867(10) 0.2264(4) 0.8678(5) 0.020(3) Uani 1 1 d . . . . .
C7B C 0.1943(8) 0.2692(4) 0.8777(5) 0.016(2) Uani 1 1 d . . . . .
F1B F 0.2056(8) 0.2718(3) 1.0334(3) 0.039(2) Uani 1 1 d . U . . .
F2B F 0.1966(7) 0.1875(2) 1.0121(3) 0.035(2) Uani 1 1 d . . . . .
F3B F 0.1802(7) 0.1588(2) 0.9042(3) 0.0293(18) Uani 1 1 d . . . . .
F4B F 0.1744(6) 0.2106(2) 0.8139(3) 0.0251(17) Uani 1 1 d . . . . .
S3B S 0.3740(3) 0.24951(9) 0.78885(14) 0.0229(7) Uani 1 1 d . . . . .
S4B S 0.4736(3) 0.26689(10) 0.91795(14) 0.0232(7) Uani 1 1 d . . . . .
N2B N 0.4099(8) 0.3236(3) 0.8375(5) 0.018(2) Uani 1 1 d . . . . .
C8B C 0.4189(9) 0.2831(4) 0.8449(5) 0.018(3) Uani 1 1 d . . . . .
C9B C 0.4830(10) 0.3186(4) 0.9401(6) 0.021(3) Uani 1 1 d . . . . .
C10B C 0.5199(11) 0.3351(4) 0.9952(6) 0.024(3) Uani 1 1 d . . . . .
C11B C 0.5218(11) 0.3776(4) 1.0029(6) 0.026(3) Uani 1 1 d . . . . .
C12B C 0.4878(9) 0.4036(4) 0.9539(6) 0.020(3) Uani 1 1 d . . . . .
C13B C 0.4532(9) 0.3878(4) 0.8981(6) 0.018(3) Uani 1 1 d . . . . .
C14B C 0.4472(9) 0.3445(4) 0.8900(5) 0.016(2) Uani 1 1 d . . . . .
F5B F 0.5533(7) 0.3100(3) 1.0413(4) 0.038(2) Uani 1 1 d . . . . .
F6B F 0.5552(7) 0.3944(3) 1.0560(3) 0.035(2) Uani 1 1 d . . . . .
F7B F 0.4912(6) 0.4447(2) 0.9633(3) 0.0271(17) Uani 1 1 d . . . . .
F8B F 0.4278(6) 0.4140(2) 0.8533(3) 0.0243(17) Uani 1 1 d . . . . .
S5B S 0.3295(2) 0.39029(9) 0.71058(13) 0.0194(6) Uani 1 1 d . . . . .
S6B S 0.2933(3) 0.36972(9) 0.58118(14) 0.0203(7) Uani 1 1 d . . . . .
N3B N 0.3115(8) 0.3148(3) 0.6640(5) 0.017(2) Uani 1 1 d . . . . .
C15B C 0.3137(9) 0.3556(4) 0.6546(5) 0.016(2) Uani 1 1 d . . . . .
C16B C 0.2825(10) 0.3178(4) 0.5620(6) 0.019(3) Uani 1 1 d . . . . .
C17B C 0.2653(10) 0.2991(4) 0.5072(6) 0.023(3) Uani 1 1 d . . . . .
C18B C 0.2631(11) 0.2571(4) 0.5022(6) 0.025(3) Uani 1 1 d . . . . .
C19B C 0.2803(11) 0.2324(4) 0.5512(6) 0.024(3) Uani 1 1 d . . . . .
C20B C 0.2966(10) 0.2496(4) 0.6061(6) 0.022(3) Uani 1 1 d . . . . .
C21B C 0.2961(9) 0.2923(4) 0.6119(5) 0.017(3) Uani 1 1 d . . . . .
F9B F 0.2489(7) 0.3233(2) 0.4585(3) 0.0309(19) Uani 1 1 d . . . . .
F10B F 0.2466(7) 0.2388(2) 0.4488(3) 0.036(2) Uani 1 1 d . . . . .
F11B F 0.2812(7) 0.1905(2) 0.5456(4) 0.033(2) Uani 1 1 d . . . . .
F12B F 0.3166(6) 0.2240(2) 0.6528(3) 0.0272(18) Uani 1 1 d . . . . .
S7B S 0.1252(3) 0.25902(9) 0.69390(14) 0.0204(7) Uani 1 1 d . . . . .
S8B S 0.0233(3) 0.30113(10) 0.57857(14) 0.0228(7) Uani 1 1 d . . . . .
N4B N 0.1039(8) 0.3402(3) 0.6763(4) 0.019(2) Uani 1 1 d . . . . .
C22B C 0.0850(10) 0.3021(4) 0.6543(5) 0.020(3) Uani 1 1 d . . . . .
C23B C 0.0260(11) 0.3553(5) 0.5774(6) 0.029(3) Uani 1 1 d . . . . .
C24B C -0.0063(11) 0.3814(4) 0.5305(5) 0.025(3) Uani 1 1 d . . . . .
C25B C 0.0046(11) 0.4235(4) 0.5374(6) 0.027(3) Uani 1 1 d . . . . .
C26B C 0.0449(11) 0.4397(4) 0.5940(6) 0.025(3) Uani 1 1 d . . . . .
C27B C 0.0769(10) 0.4138(4) 0.6423(6) 0.021(3) Uani 1 1 d . . . . .
C28B C 0.0704(9) 0.3706(4) 0.6338(5) 0.017(3) Uani 1 1 d . . . . .
F13B F -0.0480(7) 0.3657(3) 0.4759(3) 0.039(2) Uani 1 1 d . . . . .
F14B F -0.0227(7) 0.4505(3) 0.4925(4) 0.038(2) Uani 1 1 d . . . . .
F15B F 0.0507(6) 0.4813(2) 0.6016(3) 0.0311(19) Uani 1 1 d . . . . .
F16B F 0.1109(6) 0.4303(2) 0.6952(3) 0.0251(16) Uani 1 1 d . . . . .
Li1B Li 0.7665(16) 0.4322(6) 0.2329(9) 0.020(3) Uani 1 1 d . . . . .
O1B O 0.8703(8) 0.3969(3) 0.2913(4) 0.033(2) Uani 1 1 d . . . . .
O2B O 0.8179(7) 0.3937(3) 0.1763(4) 0.0275(19) Uani 1 1 d . . . . .
C29B C 0.8901(12) 0.3919(7) 0.3538(7) 0.049(4) Uani 1 1 d . . . . .
H29D H 0.962228 0.387887 0.371449 0.074 Uiso 1 1 calc R U . . .
H29E H 0.853660 0.367592 0.361993 0.074 Uiso 1 1 calc R U . . .
H29F H 0.868029 0.416851 0.370385 0.074 Uiso 1 1 calc R U . . .
C30B C 0.8965(12) 0.3597(4) 0.2643(8) 0.038(3) Uani 1 1 d . . . . .
H30C H 0.843709 0.338264 0.259989 0.046 Uiso 1 1 calc R U . . .
H30D H 0.960675 0.348089 0.288715 0.046 Uiso 1 1 calc R U . . .
C31B C 0.9059(10) 0.3721(4) 0.2066(7) 0.031(3) Uani 1 1 d . . . . .
H31C H 0.965262 0.390205 0.211336 0.038 Uiso 1 1 calc R U . . .
H31D H 0.914517 0.347107 0.184087 0.038 Uiso 1 1 calc R U . . .
C32B C 0.8145(14) 0.4033(5) 0.1165(7) 0.041(4) Uani 1 1 d . . . . .
H32D H 0.816988 0.377409 0.095179 0.061 Uiso 1 1 calc R U . . .
H32E H 0.871999 0.420819 0.115957 0.061 Uiso 1 1 calc R U . . .
H32F H 0.752203 0.418192 0.097735 0.061 Uiso 1 1 calc R U . . .
O3B O 0.8677(6) 0.4826(3) 0.2443(4) 0.0209(17) Uani 1 1 d . . . . .
O4B O 0.6910(7) 0.4728(2) 0.1654(4) 0.0207(17) Uani 1 1 d . . . . .
C33B C 0.9720(9) 0.4782(4) 0.2737(6) 0.021(3) Uani 1 1 d . . . . .
H33D H 1.002647 0.505797 0.282191 0.032 Uiso 1 1 calc R U . . .
H33E H 1.004708 0.462789 0.248603 0.032 Uiso 1 1 calc R U . . .
H33F H 0.980113 0.462948 0.310399 0.032 Uiso 1 1 calc R U . . .
C34B C 0.8494(10) 0.5053(4) 0.1920(6) 0.025(3) Uani 1 1 d . . . . .
H34C H 0.872522 0.489359 0.162598 0.030 Uiso 1 1 calc R U . . .
H34D H 0.885732 0.532133 0.198981 0.030 Uiso 1 1 calc R U . . .
C35B C 0.7383(10) 0.5127(4) 0.1702(6) 0.023(3) Uani 1 1 d . . . . .
H35C H 0.715848 0.530568 0.198083 0.027 Uiso 1 1 calc R U . . .
H35D H 0.721202 0.526779 0.131652 0.027 Uiso 1 1 calc R U . . .
C36B C 0.5856(10) 0.4764(4) 0.1472(6) 0.025(3) Uani 1 1 d . . . . .
H36D H 0.564854 0.491326 0.109859 0.038 Uiso 1 1 calc R U . . .
H36E H 0.563149 0.491782 0.176825 0.038 Uiso 1 1 calc R U . . .
H36F H 0.555567 0.448552 0.142424 0.038 Uiso 1 1 calc R U . . .
O5B O 0.7016(7) 0.4532(3) 0.2973(4) 0.0239(19) Uani 1 1 d . . . . .
O6B O 0.6305(7) 0.3909(3) 0.2215(4) 0.0238(18) Uani 1 1 d . . . . .
C37B C 0.6953(12) 0.4958(4) 0.3145(6) 0.027(3) Uani 1 1 d . . . . .
H37D H 0.676588 0.496647 0.351241 0.040 Uiso 1 1 calc R U . . .
H37E H 0.644507 0.510437 0.283908 0.040 Uiso 1 1 calc R U . . .
H37F H 0.760492 0.509366 0.320082 0.040 Uiso 1 1 calc R U . . .
C38B C 0.6162(10) 0.4303(4) 0.3018(6) 0.024(3) Uani 1 1 d . . . . .
H38C H 0.554017 0.444085 0.278657 0.028 Uiso 1 1 calc R U . . .
H38D H 0.615049 0.429059 0.343161 0.028 Uiso 1 1 calc R U . . .
C39B C 0.6222(11) 0.3872(4) 0.2790(6) 0.024(3) Uani 1 1 d . . . . .
H39C H 0.681322 0.372401 0.304059 0.029 Uiso 1 1 calc R U . . .
H39D H 0.561265 0.371174 0.278947 0.029 Uiso 1 1 calc R U . . .
C40B C 0.6194(11) 0.3512(4) 0.1927(6) 0.027(3) Uani 1 1 d . . . . .
H40D H 0.552201 0.340169 0.189266 0.040 Uiso 1 1 calc R U . . .
H40E H 0.669845 0.331868 0.215581 0.040 Uiso 1 1 calc R U . . .
H40F H 0.628423 0.354457 0.153528 0.040 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
Yb1A N4A 2.455(10) . ?
Yb1A N1A 2.455(9) . ?
Yb1A N2A 2.469(10) . ?
Yb1A N3A 2.476(10) . ?
Yb1A S1A 2.770(3) . ?
Yb1A S3A 2.775(3) . ?
Yb1A S5A 2.792(3) . ?
Yb1A S7A 2.795(3) . ?
Yb1A C1A 2.896(13) . ?
Yb1A C22A 2.914(12) . ?
Yb1A C8A 2.916(12) . ?
Yb1A C15A 2.934(12) . ?
S1A C1A 1.691(13) . ?
S2A C2A 1.739(12) . ?
S2A C1A 1.765(13) . ?
N1A C1A 1.320(16) . ?
N1A C7A 1.397(14) . ?
C2A C3A 1.379(18) . ?
C2A C7A 1.405(17) . ?
C3A F1A 1.347(14) . ?
C3A C4A 1.383(19) . ?
C4A F2A 1.351(14) . ?
C4A C5A 1.380(18) . ?
C5A F3A 1.348(14) . ?
C5A C6A 1.381(17) . ?
C6A F4A 1.344(13) . ?
C6A C7A 1.380(17) . ?
S3A C8A 1.688(12) . ?
S4A C9A 1.726(12) . ?
S4A C8A 1.771(12) . ?
N2A C8A 1.331(16) . ?
N2A C14A 1.385(16) . ?
C9A C10A 1.397(18) . ?
C9A C14A 1.397(18) . ?
C10A F5A 1.338(15) . ?
C10A C11A 1.37(2) . ?
C11A F6A 1.357(15) . ?
C11A C12A 1.38(2) . ?
C12A F7A 1.348(15) . ?
C12A C13A 1.378(19) . ?
C13A F8A 1.344(15) . ?
C13A C14A 1.398(17) . ?
S5A C15A 1.703(14) . ?
S6A C16A 1.753(17) . ?
S6A C15A 1.761(12) . ?
N3A C15A 1.300(17) . ?
N3A C21A 1.391(16) . ?
C16A C17A 1.37(2) . ?
C16A C21A 1.417(19) . ?
C17A C18A 1.34(3) . ?
C17A F9A 1.370(19) . ?
C18A F10A 1.337(17) . ?
C18A C19A 1.40(3) . ?
C19A F11A 1.34(2) . ?
C19A C20A 1.389(19) . ?
C20A F12A 1.341(16) . ?
C20A C21A 1.39(2) . ?
S7A C22A 1.693(12) . ?
S8A C23A 1.736(13) . ?
S8A C22A 1.762(13) . ?
N4A C22A 1.325(15) . ?
N4A C28A 1.415(16) . ?
C23A C24A 1.389(17) . ?
C23A C28A 1.403(17) . ?
C24A F13A 1.344(15) . ?
C24A C25A 1.356(19) . ?
C25A F14A 1.361(14) . ?
C25A C26A 1.400(19) . ?
C26A F15A 1.338(15) . ?
C26A C27A 1.359(18) . ?
C27A F16A 1.354(14) . ?
C27A C28A 1.379(18) . ?
Li1A O1A 2.03(2) . ?
Li1A O3A 2.08(2) . ?
Li1A O4A 2.12(2) . ?
Li1A O6A 2.13(2) . ?
Li1A O5A 2.15(2) . ?
Li1A O2A 2.20(2) . ?
O1A C29A 1.422(14) . ?
O1A C30A 1.426(15) . ?
O2A C32A 1.406(15) . ?
O2A C31A 1.447(15) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A C31A 1.509(17) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O3A C34A 1.426(15) . ?
O3A C33A 1.431(15) . ?
O4A C36A 1.416(15) . ?
O4A C35A 1.434(16) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C35A 1.484(18) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
O5A C37A 1.418(16) . ?
O5A C38A 1.434(15) . ?
O6A C40A 1.407(16) . ?
O6A C39A 1.424(15) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A C39A 1.508(19) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
Yb1B N3B 2.461(10) . ?
Yb1B N1B 2.466(10) . ?
Yb1B N2B 2.473(10) . ?
Yb1B N4B 2.480(10) . ?
Yb1B S3B 2.772(3) . ?
Yb1B S7B 2.783(3) . ?
Yb1B S5B 2.784(3) . ?
Yb1B S1B 2.789(3) . ?
Yb1B C8B 2.901(12) . ?
Yb1B C22B 2.909(13) . ?
Yb1B C15B 2.920(12) . ?
Yb1B C1B 2.929(12) . ?
S1B C1B 1.689(12) . ?
S2B C2B 1.726(12) . ?
S2B C1B 1.773(12) . ?
N1B C1B 1.310(16) . ?
N1B C7B 1.390(16) . ?
C2B C3B 1.395(17) . ?
C2B C7B 1.402(17) . ?
C3B F1B 1.348(15) . ?
C3B C4B 1.370(19) . ?
C4B F2B 1.344(14) . ?
C4B C5B 1.403(18) . ?
C5B F3B 1.317(14) . ?
C5B C6B 1.383(18) . ?
C6B F4B 1.345(13) . ?
C6B C7B 1.394(18) . ?
S3B C8B 1.692(13) . ?
S4B C9B 1.738(14) . ?
S4B C8B 1.770(12) . ?
N2B C8B 1.315(16) . ?
N2B C14B 1.384(16) . ?
C9B C10B 1.372(18) . ?
C9B C14B 1.423(17) . ?
C10B F5B 1.334(15) . ?
C10B C11B 1.377(19) . ?
C11B F6B 1.333(15) . ?
C11B C12B 1.405(19) . ?
C12B F7B 1.338(14) . ?
C12B C13B 1.376(18) . ?
C13B F8B 1.327(14) . ?
C13B C14B 1.402(17) . ?
S5B C15B 1.704(12) . ?
S6B C16B 1.724(12) . ?
S6B C15B 1.749(12) . ?
N3B C15B 1.329(16) . ?
N3B C21B 1.399(16) . ?
C16B C17B 1.394(19) . ?
C16B C21B 1.410(17) . ?
C17B C18B 1.356(19) . ?
C17B F9B 1.359(15) . ?
C18B F10B 1.358(15) . ?
C18B C19B 1.376(19) . ?
C19B F11B 1.351(14) . ?
C19B C20B 1.377(19) . ?
C20B F12B 1.348(14) . ?
C20B C21B 1.378(18) . ?
S7B C22B 1.680(13) . ?
S8B C23B 1.742(15) . ?
S8B C22B 1.766(13) . ?
N4B C22B 1.326(16) . ?
N4B C28B 1.390(15) . ?
C23B C24B 1.37(2) . ?
C23B C28B 1.398(19) . ?
C24B F13B 1.363(14) . ?
C24B C25B 1.364(19) . ?
C25B F14B 1.344(15) . ?
C25B C26B 1.41(2) . ?
C26B F15B 1.346(15) . ?
C26B C27B 1.387(18) . ?
C27B F16B 1.324(15) . ?
C27B C28B 1.401(18) . ?
Li1B O1B 2.04(2) . ?
Li1B O5B 2.09(2) . ?
Li1B O2B 2.09(2) . ?
Li1B O4B 2.11(2) . ?
Li1B O3B 2.11(2) . ?
Li1B O6B 2.26(2) . ?
O1B C29B 1.444(17) . ?
O1B C30B 1.450(19) . ?
O2B C31B 1.415(17) . ?
O2B C32B 1.445(18) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.47(2) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O3B C34B 1.403(16) . ?
O3B C33B 1.429(15) . ?
O4B C36B 1.410(16) . ?
O4B C35B 1.431(15) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C35B 1.503(19) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
O5B C38B 1.426(16) . ?
O5B C37B 1.439(15) . ?
O6B C39B 1.411(16) . ?
O6B C40B 1.436(15) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B C39B 1.498(18) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 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
N4A Yb1A N1A 105.6(3) . . ?
N4A Yb1A N2A 160.8(3) . . ?
N1A Yb1A N2A 78.4(3) . . ?
N4A Yb1A N3A 76.5(3) . . ?
N1A Yb1A N3A 162.1(3) . . ?
N2A Yb1A N3A 105.6(3) . . ?
N4A Yb1A S1A 85.1(2) . . ?
N1A Yb1A S1A 60.6(2) . . ?
N2A Yb1A S1A 80.6(3) . . ?
N3A Yb1A S1A 136.9(3) . . ?
N4A Yb1A S3A 138.6(2) . . ?
N1A Yb1A S3A 81.5(2) . . ?
N2A Yb1A S3A 60.2(2) . . ?
N3A Yb1A S3A 85.5(3) . . ?
S1A Yb1A S3A 130.47(9) . . ?
N4A Yb1A S5A 81.0(2) . . ?
N1A Yb1A S5A 138.1(2) . . ?
N2A Yb1A S5A 83.8(2) . . ?
N3A Yb1A S5A 59.6(3) . . ?
S1A Yb1A S5A 79.33(9) . . ?
S3A Yb1A S5A 121.09(10) . . ?
N4A Yb1A S7A 59.8(2) . . ?
N1A Yb1A S7A 83.8(2) . . ?
N2A Yb1A S7A 139.2(2) . . ?
N3A Yb1A S7A 82.1(3) . . ?
S1A Yb1A S7A 121.18(10) . . ?
S3A Yb1A S7A 81.13(9) . . ?
S5A Yb1A S7A 130.98(9) . . ?
N4A Yb1A C1A 102.9(3) . . ?
N1A Yb1A C1A 27.0(3) . . ?
N2A Yb1A C1A 71.9(4) . . ?
N3A Yb1A C1A 170.8(3) . . ?
S1A Yb1A C1A 34.6(2) . . ?
S3A Yb1A C1A 100.4(3) . . ?
S5A Yb1A C1A 111.2(3) . . ?
S7A Yb1A C1A 105.6(3) . . ?
N4A Yb1A C22A 26.9(3) . . ?
N1A Yb1A C22A 103.2(3) . . ?
N2A Yb1A C22A 171.8(3) . . ?
N3A Yb1A C22A 70.4(4) . . ?
S1A Yb1A C22A 107.3(3) . . ?
S3A Yb1A C22A 111.8(2) . . ?
S5A Yb1A C22A 99.7(3) . . ?
S7A Yb1A C22A 34.4(2) . . ?
C1A Yb1A C22A 113.2(4) . . ?
N4A Yb1A C8A 172.1(3) . . ?
N1A Yb1A C8A 71.9(3) . . ?
N2A Yb1A C8A 27.0(3) . . ?
N3A Yb1A C8A 103.5(3) . . ?
S1A Yb1A C8A 99.7(2) . . ?
S3A Yb1A C8A 34.4(2) . . ?
S5A Yb1A C8A 106.0(2) . . ?
S7A Yb1A C8A 112.3(2) . . ?
C1A Yb1A C8A 78.3(3) . . ?
C22A Yb1A C8A 145.6(3) . . ?
N4A Yb1A C15A 71.1(3) . . ?
N1A Yb1A C15A 171.4(4) . . ?
N2A Yb1A C15A 102.1(4) . . ?
N3A Yb1A C15A 26.1(4) . . ?
S1A Yb1A C15A 110.9(3) . . ?
S3A Yb1A C15A 106.3(3) . . ?
S5A Yb1A C15A 34.5(3) . . ?
S7A Yb1A C15A 100.7(3) . . ?
C1A Yb1A C15A 144.9(4) . . ?
C22A Yb1A C15A 77.5(4) . . ?
C8A Yb1A C15A 112.4(3) . . ?
C1A S1A Yb1A 76.8(4) . . ?
C2A S2A C1A 89.3(6) . . ?
C1A N1A C7A 112.5(10) . . ?
C1A N1A Yb1A 95.5(8) . . ?
C7A N1A Yb1A 143.3(8) . . ?
N1A C1A S1A 122.9(10) . . ?
N1A C1A S2A 114.1(9) . . ?
S1A C1A S2A 123.0(7) . . ?
N1A C1A Yb1A 57.5(6) . . ?
S1A C1A Yb1A 68.6(4) . . ?
S2A C1A Yb1A 156.8(7) . . ?
C3A C2A C7A 120.9(11) . . ?
C3A C2A S2A 128.4(10) . . ?
C7A C2A S2A 110.7(9) . . ?
F1A C3A C2A 121.1(11) . . ?
F1A C3A C4A 119.6(11) . . ?
C2A C3A C4A 119.2(12) . . ?
F2A C4A C5A 120.0(11) . . ?
F2A C4A C3A 120.4(12) . . ?
C5A C4A C3A 119.5(12) . . ?
F3A C5A C6A 119.8(11) . . ?
F3A C5A C4A 118.2(11) . . ?
C6A C5A C4A 122.0(11) . . ?
F4A C6A C5A 118.9(11) . . ?
F4A C6A C7A 122.2(11) . . ?
C5A C6A C7A 118.8(11) . . ?
C6A C7A N1A 127.2(11) . . ?
C6A C7A C2A 119.4(11) . . ?
N1A C7A C2A 113.4(10) . . ?
C8A S3A Yb1A 77.4(4) . . ?
C9A S4A C8A 89.0(6) . . ?
C8A N2A C14A 111.3(10) . . ?
C8A N2A Yb1A 95.6(7) . . ?
C14A N2A Yb1A 142.7(8) . . ?
N2A C8A S3A 121.8(9) . . ?
N2A C8A S4A 114.2(9) . . ?
S3A C8A S4A 123.9(7) . . ?
N2A C8A Yb1A 57.4(6) . . ?
S3A C8A Yb1A 68.2(4) . . ?
S4A C8A Yb1A 153.5(6) . . ?
C10A C9A C14A 121.4(11) . . ?
C10A C9A S4A 127.6(10) . . ?
C14A C9A S4A 111.0(9) . . ?
F5A C10A C11A 120.7(13) . . ?
F5A C10A C9A 120.9(12) . . ?
C11A C10A C9A 118.4(12) . . ?
F6A C11A C10A 120.2(14) . . ?
F6A C11A C12A 118.8(13) . . ?
C10A C11A C12A 120.9(12) . . ?
F7A C12A C13A 120.0(13) . . ?
F7A C12A C11A 119.1(12) . . ?
C13A C12A C11A 120.9(12) . . ?
F8A C13A C12A 119.2(11) . . ?
F8A C13A C14A 121.2(11) . . ?
C12A C13A C14A 119.6(12) . . ?
N2A C14A C13A 126.9(12) . . ?
N2A C14A C9A 114.6(10) . . ?
C13A C14A C9A 118.5(11) . . ?
C15A S5A Yb1A 77.3(4) . . ?
C16A S6A C15A 89.3(7) . . ?
C15A N3A C21A 111.4(11) . . ?
C15A N3A Yb1A 97.0(8) . . ?
C21A N3A Yb1A 142.5(9) . . ?
N3A C15A S5A 121.9(9) . . ?
N3A C15A S6A 115.5(10) . . ?
S5A C15A S6A 122.4(8) . . ?
N3A C15A Yb1A 56.9(6) . . ?
S5A C15A Yb1A 68.2(4) . . ?
S6A C15A Yb1A 156.0(7) . . ?
C17A C16A C21A 120.9(15) . . ?
C17A C16A S6A 130.5(13) . . ?
C21A C16A S6A 108.6(11) . . ?
C18A C17A F9A 120.2(14) . . ?
C18A C17A C16A 121.7(15) . . ?
F9A C17A C16A 118.0(17) . . ?
F10A C18A C17A 123.3(17) . . ?
F10A C18A C19A 117.5(17) . . ?
C17A C18A C19A 119.2(14) . . ?
F11A C19A C20A 119.2(15) . . ?
F11A C19A C18A 119.9(13) . . ?
C20A C19A C18A 120.9(16) . . ?
F12A C20A C19A 118.4(13) . . ?
F12A C20A C21A 121.6(11) . . ?
C19A C20A C21A 119.9(14) . . ?
N3A C21A C20A 127.4(12) . . ?
N3A C21A C16A 115.2(13) . . ?
C20A C21A C16A 117.4(13) . . ?
C22A S7A Yb1A 76.6(4) . . ?
C23A S8A C22A 89.3(6) . . ?
C22A N4A C28A 110.7(10) . . ?
C22A N4A Yb1A 96.3(7) . . ?
C28A N4A Yb1A 138.3(8) . . ?
N4A C22A S7A 121.1(9) . . ?
N4A C22A S8A 115.1(9) . . ?
S7A C22A S8A 123.5(7) . . ?
N4A C22A Yb1A 56.8(6) . . ?
S7A C22A Yb1A 68.9(4) . . ?
S8A C22A Yb1A 150.5(7) . . ?
C24A C23A C28A 120.4(12) . . ?
C24A C23A S8A 129.0(10) . . ?
C28A C23A S8A 110.6(9) . . ?
F13A C24A C25A 120.6(11) . . ?
F13A C24A C23A 120.3(11) . . ?
C25A C24A C23A 119.2(12) . . ?
C24A C25A F14A 120.7(12) . . ?
C24A C25A C26A 120.8(11) . . ?
F14A C25A C26A 118.5(11) . . ?
F15A C26A C27A 121.5(12) . . ?
F15A C26A C25A 118.4(11) . . ?
C27A C26A C25A 120.1(12) . . ?
F16A C27A C26A 118.5(11) . . ?
F16A C27A C28A 121.1(11) . . ?
C26A C27A C28A 120.3(12) . . ?
C27A C28A C23A 119.1(12) . . ?
C27A C28A N4A 126.7(11) . . ?
C23A C28A N4A 114.2(11) . . ?
O1A Li1A O3A 93.2(8) . . ?
O1A Li1A O4A 160.7(11) . . ?
O3A Li1A O4A 77.1(7) . . ?
O1A Li1A O6A 95.3(8) . . ?
O3A Li1A O6A 90.3(9) . . ?
O4A Li1A O6A 101.4(9) . . ?
O1A Li1A O5A 98.1(9) . . ?
O3A Li1A O5A 164.5(12) . . ?
O4A Li1A O5A 94.7(8) . . ?
O6A Li1A O5A 78.3(7) . . ?
O1A Li1A O2A 78.8(8) . . ?
O3A Li1A O2A 102.7(8) . . ?
O4A Li1A O2A 86.9(7) . . ?
O6A Li1A O2A 166.0(11) . . ?
O5A Li1A O2A 89.9(8) . . ?
C29A O1A C30A 112.0(10) . . ?
C29A O1A Li1A 127.3(9) . . ?
C30A O1A Li1A 114.8(9) . . ?
C32A O2A C31A 112.7(9) . . ?
C32A O2A Li1A 126.2(10) . . ?
C31A O2A Li1A 102.2(8) . . ?
O1A C29A H29A 109.5 . . ?
O1A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
O1A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O1A C30A C31A 108.9(10) . . ?
O1A C30A H30A 109.9 . . ?
C31A C30A H30A 109.9 . . ?
O1A C30A H30B 109.9 . . ?
C31A C30A H30B 109.9 . . ?
H30A C30A H30B 108.3 . . ?
O2A C31A C30A 106.4(10) . . ?
O2A C31A H31A 110.4 . . ?
C30A C31A H31A 110.4 . . ?
O2A C31A H31B 110.4 . . ?
C30A C31A H31B 110.4 . . ?
H31A C31A H31B 108.6 . . ?
O2A C32A H32A 109.5 . . ?
O2A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
O2A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A O3A C33A 113.0(10) . . ?
C34A O3A Li1A 112.2(9) . . ?
C33A O3A Li1A 127.2(10) . . ?
C36A O4A C35A 112.1(10) . . ?
C36A O4A Li1A 123.6(9) . . ?
C35A O4A Li1A 112.9(9) . . ?
O3A C33A H33A 109.5 . . ?
O3A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
O3A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
O3A C34A C35A 107.4(10) . . ?
O3A C34A H34A 110.2 . . ?
C35A C34A H34A 110.2 . . ?
O3A C34A H34B 110.2 . . ?
C35A C34A H34B 110.2 . . ?
H34A C34A H34B 108.5 . . ?
O4A C35A C34A 107.4(11) . . ?
O4A C35A H35A 110.2 . . ?
C34A C35A H35A 110.2 . . ?
O4A C35A H35B 110.2 . . ?
C34A C35A H35B 110.2 . . ?
H35A C35A H35B 108.5 . . ?
O4A C36A H36A 109.5 . . ?
O4A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
O4A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C37A O5A C38A 110.7(10) . . ?
C37A O5A Li1A 122.5(10) . . ?
C38A O5A Li1A 110.8(9) . . ?
C40A O6A C39A 111.8(10) . . ?
C40A O6A Li1A 124.4(10) . . ?
C39A O6A Li1A 108.8(9) . . ?
O5A C37A H37A 109.5 . . ?
O5A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
O5A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O5A C38A C39A 107.3(10) . . ?
O5A C38A H38A 110.3 . . ?
C39A C38A H38A 110.3 . . ?
O5A C38A H38B 110.3 . . ?
C39A C38A H38B 110.3 . . ?
H38A C38A H38B 108.5 . . ?
O6A C39A C38A 107.8(10) . . ?
O6A C39A H39A 110.1 . . ?
C38A C39A H39A 110.1 . . ?
O6A C39A H39B 110.1 . . ?
C38A C39A H39B 110.1 . . ?
H39A C39A H39B 108.5 . . ?
O6A C40A H40A 109.5 . . ?
O6A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
O6A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N3B Yb1B N1B 161.1(3) . . ?
N3B Yb1B N2B 107.4(4) . . ?
N1B Yb1B N2B 77.4(4) . . ?
N3B Yb1B N4B 77.4(3) . . ?
N1B Yb1B N4B 103.8(4) . . ?
N2B Yb1B N4B 161.7(3) . . ?
N3B Yb1B S3B 84.9(2) . . ?
N1B Yb1B S3B 81.9(3) . . ?
N2B Yb1B S3B 59.9(2) . . ?
N4B Yb1B S3B 138.3(2) . . ?
N3B Yb1B S7B 80.2(3) . . ?
N1B Yb1B S7B 84.2(3) . . ?
N2B Yb1B S7B 137.7(2) . . ?
N4B Yb1B S7B 60.0(2) . . ?
S3B Yb1B S7B 80.08(10) . . ?
N3B Yb1B S5B 60.3(2) . . ?
N1B Yb1B S5B 138.6(3) . . ?
N2B Yb1B S5B 86.6(3) . . ?
N4B Yb1B S5B 80.6(3) . . ?
S3B Yb1B S5B 122.15(10) . . ?
S7B Yb1B S5B 129.53(9) . . ?
N3B Yb1B S1B 138.5(2) . . ?
N1B Yb1B S1B 59.9(3) . . ?
N2B Yb1B S1B 79.3(2) . . ?
N4B Yb1B S1B 85.6(2) . . ?
S3B Yb1B S1B 129.52(9) . . ?
S7B Yb1B S1B 122.88(10) . . ?
S5B Yb1B S1B 79.88(9) . . ?
N3B Yb1B C8B 105.1(3) . . ?
N1B Yb1B C8B 70.7(4) . . ?
N2B Yb1B C8B 26.8(3) . . ?
N4B Yb1B C8B 170.4(4) . . ?
S3B Yb1B C8B 34.6(3) . . ?
S7B Yb1B C8B 110.9(3) . . ?
S5B Yb1B C8B 108.8(3) . . ?
S1B Yb1B C8B 97.9(3) . . ?
N3B Yb1B C22B 70.4(4) . . ?
N1B Yb1B C22B 101.9(4) . . ?
N2B Yb1B C22B 171.3(3) . . ?
N4B Yb1B C22B 27.0(3) . . ?
S3B Yb1B C22B 111.4(3) . . ?
S7B Yb1B C22B 34.2(3) . . ?
S5B Yb1B C22B 99.2(3) . . ?
S1B Yb1B C22B 108.1(3) . . ?
C8B Yb1B C22B 144.7(4) . . ?
N3B Yb1B C15B 26.9(3) . . ?
N1B Yb1B C15B 170.7(3) . . ?
N2B Yb1B C15B 105.5(3) . . ?
N4B Yb1B C15B 70.6(3) . . ?
S3B Yb1B C15B 107.2(3) . . ?
S7B Yb1B C15B 98.7(2) . . ?
S5B Yb1B C15B 34.7(2) . . ?
S1B Yb1B C15B 111.6(2) . . ?
C8B Yb1B C15B 115.9(3) . . ?
C22B Yb1B C15B 76.5(3) . . ?
N3B Yb1B C1B 172.5(3) . . ?
N1B Yb1B C1B 26.4(3) . . ?
N2B Yb1B C1B 71.5(4) . . ?
N4B Yb1B C1B 101.3(3) . . ?
S3B Yb1B C1B 100.5(3) . . ?
S7B Yb1B C1B 105.7(3) . . ?
S5B Yb1B C1B 112.3(2) . . ?
S1B Yb1B C1B 34.2(2) . . ?
C8B Yb1B C1B 77.4(3) . . ?
C22B Yb1B C1B 111.7(4) . . ?
C15B Yb1B C1B 145.7(3) . . ?
C1B S1B Yb1B 77.4(4) . . ?
C2B S2B C1B 89.0(6) . . ?
C1B N1B C7B 112.1(10) . . ?
C1B N1B Yb1B 97.0(8) . . ?
C7B N1B Yb1B 144.3(8) . . ?
N1B C1B S1B 122.6(9) . . ?
N1B C1B S2B 114.2(9) . . ?
S1B C1B S2B 123.0(7) . . ?
N1B C1B Yb1B 56.7(6) . . ?
S1B C1B Yb1B 68.3(4) . . ?
S2B C1B Yb1B 158.1(7) . . ?
C3B C2B C7B 121.0(11) . . ?
C3B C2B S2B 128.2(10) . . ?
C7B C2B S2B 110.7(9) . . ?
F1B C3B C4B 120.5(12) . . ?
F1B C3B C2B 120.3(12) . . ?
C4B C3B C2B 119.2(12) . . ?
F2B C4B C3B 121.3(11) . . ?
F2B C4B C5B 118.0(11) . . ?
C3B C4B C5B 120.7(11) . . ?
F3B C5B C6B 120.9(11) . . ?
F3B C5B C4B 119.2(11) . . ?
C6B C5B C4B 119.9(12) . . ?
F4B C6B C5B 118.4(11) . . ?
F4B C6B C7B 121.2(11) . . ?
C5B C6B C7B 120.4(11) . . ?
N1B C7B C6B 127.2(11) . . ?
N1B C7B C2B 114.0(11) . . ?
C6B C7B C2B 118.8(11) . . ?
C8B S3B Yb1B 76.9(4) . . ?
C9B S4B C8B 89.5(6) . . ?
C8B N2B C14B 111.1(10) . . ?
C8B N2B Yb1B 95.0(8) . . ?
C14B N2B Yb1B 140.4(8) . . ?
N2B C8B S3B 121.7(9) . . ?
N2B C8B S4B 115.0(9) . . ?
S3B C8B S4B 123.2(7) . . ?
N2B C8B Yb1B 58.1(6) . . ?
S3B C8B Yb1B 68.5(4) . . ?
S4B C8B Yb1B 152.1(6) . . ?
C10B C9B C14B 121.7(12) . . ?
C10B C9B S4B 129.3(10) . . ?
C14B C9B S4B 109.0(9) . . ?
F5B C10B C9B 120.3(12) . . ?
F5B C10B C11B 119.9(12) . . ?
C9B C10B C11B 119.8(12) . . ?
F6B C11B C10B 121.1(12) . . ?
F6B C11B C12B 119.5(12) . . ?
C10B C11B C12B 119.4(12) . . ?
F7B C12B C13B 120.9(12) . . ?
F7B C12B C11B 117.4(11) . . ?
C13B C12B C11B 121.6(11) . . ?
F8B C13B C12B 118.7(11) . . ?
F8B C13B C14B 121.8(11) . . ?
C12B C13B C14B 119.4(11) . . ?
N2B C14B C13B 126.7(11) . . ?
N2B C14B C9B 115.4(11) . . ?
C13B C14B C9B 118.0(11) . . ?
C15B S5B Yb1B 77.0(4) . . ?
C16B S6B C15B 89.4(6) . . ?
C15B N3B C21B 111.4(10) . . ?
C15B N3B Yb1B 96.2(7) . . ?
C21B N3B Yb1B 142.6(8) . . ?
N3B C15B S5B 121.1(9) . . ?
N3B C15B S6B 114.8(9) . . ?
S5B C15B S6B 124.0(7) . . ?
N3B C15B Yb1B 56.9(6) . . ?
S5B C15B Yb1B 68.3(4) . . ?
S6B C15B Yb1B 154.6(6) . . ?
C17B C16B C21B 119.0(11) . . ?
C17B C16B S6B 130.0(10) . . ?
C21B C16B S6B 111.0(9) . . ?
C18B C17B F9B 119.9(12) . . ?
C18B C17B C16B 120.3(12) . . ?
F9B C17B C16B 119.8(12) . . ?
C17B C18B F10B 120.4(12) . . ?
C17B C18B C19B 120.3(12) . . ?
F10B C18B C19B 119.2(11) . . ?
F11B C19B C20B 119.3(12) . . ?
F11B C19B C18B 119.6(12) . . ?
C20B C19B C18B 121.1(11) . . ?
F12B C20B C19B 118.5(11) . . ?
F12B C20B C21B 122.0(12) . . ?
C19B C20B C21B 119.4(12) . . ?
C20B C21B N3B 126.9(11) . . ?
C20B C21B C16B 119.8(12) . . ?
N3B C21B C16B 113.3(11) . . ?
C22B S7B Yb1B 77.0(5) . . ?
C23B S8B C22B 89.5(6) . . ?
C22B N4B C28B 111.9(10) . . ?
C22B N4B Yb1B 94.8(8) . . ?
C28B N4B Yb1B 140.1(8) . . ?
N4B C22B S7B 122.8(10) . . ?
N4B C22B S8B 113.9(9) . . ?
S7B C22B S8B 123.1(8) . . ?
N4B C22B Yb1B 58.2(7) . . ?
S7B C22B Yb1B 68.8(4) . . ?
S8B C22B Yb1B 152.4(7) . . ?
C24B C23B C28B 121.6(13) . . ?
C24B C23B S8B 128.4(11) . . ?
C28B C23B S8B 110.0(10) . . ?
F13B C24B C25B 119.1(12) . . ?
F13B C24B C23B 120.4(12) . . ?
C25B C24B C23B 120.6(12) . . ?
F14B C25B C24B 123.1(13) . . ?
F14B C25B C26B 118.0(12) . . ?
C24B C25B C26B 118.9(12) . . ?
F15B C26B C27B 119.4(12) . . ?
F15B C26B C25B 119.2(11) . . ?
C27B C26B C25B 121.4(12) . . ?
F16B C27B C26B 119.5(12) . . ?
F16B C27B C28B 121.7(11) . . ?
C26B C27B C28B 118.7(12) . . ?
N4B C28B C23B 114.7(11) . . ?
N4B C28B C27B 126.6(11) . . ?
C23B C28B C27B 118.7(12) . . ?
O1B Li1B O5B 92.8(9) . . ?
O1B Li1B O2B 78.9(8) . . ?
O5B Li1B O2B 162.6(12) . . ?
O1B Li1B O4B 165.5(13) . . ?
O5B Li1B O4B 97.6(9) . . ?
O2B Li1B O4B 93.6(9) . . ?
O1B Li1B O3B 91.2(9) . . ?
O5B Li1B O3B 93.7(9) . . ?
O2B Li1B O3B 101.5(10) . . ?
O4B Li1B O3B 78.1(8) . . ?
O1B Li1B O6B 99.4(9) . . ?
O5B Li1B O6B 76.2(8) . . ?
O2B Li1B O6B 90.1(8) . . ?
O4B Li1B O6B 92.9(8) . . ?
O3B Li1B O6B 165.6(11) . . ?
C29B O1B C30B 111.4(12) . . ?
C29B O1B Li1B 131.1(12) . . ?
C30B O1B Li1B 111.9(10) . . ?
C31B O2B C32B 113.0(12) . . ?
C31B O2B Li1B 111.4(10) . . ?
C32B O2B Li1B 125.8(10) . . ?
O1B C29B H29D 109.5 . . ?
O1B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
O1B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O1B C30B C31B 106.8(11) . . ?
O1B C30B H30C 110.4 . . ?
C31B C30B H30C 110.4 . . ?
O1B C30B H30D 110.4 . . ?
C31B C30B H30D 110.4 . . ?
H30C C30B H30D 108.6 . . ?
O2B C31B C30B 108.5(12) . . ?
O2B C31B H31C 110.0 . . ?
C30B C31B H31C 110.0 . . ?
O2B C31B H31D 110.0 . . ?
C30B C31B H31D 110.0 . . ?
H31C C31B H31D 108.4 . . ?
O2B C32B H32D 109.5 . . ?
O2B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
O2B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B O3B C33B 113.1(10) . . ?
C34B O3B Li1B 109.6(9) . . ?
C33B O3B Li1B 122.2(9) . . ?
C36B O4B C35B 111.5(9) . . ?
C36B O4B Li1B 122.4(10) . . ?
C35B O4B Li1B 112.0(9) . . ?
O3B C33B H33D 109.5 . . ?
O3B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
O3B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O3B C34B C35B 107.5(11) . . ?
O3B C34B H34C 110.2 . . ?
C35B C34B H34C 110.2 . . ?
O3B C34B H34D 110.2 . . ?
C35B C34B H34D 110.2 . . ?
H34C C34B H34D 108.5 . . ?
O4B C35B C34B 106.8(10) . . ?
O4B C35B H35C 110.4 . . ?
C34B C35B H35C 110.4 . . ?
O4B C35B H35D 110.4 . . ?
C34B C35B H35D 110.4 . . ?
H35C C35B H35D 108.6 . . ?
O4B C36B H36D 109.5 . . ?
O4B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
O4B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38B O5B C37B 110.5(10) . . ?
C38B O5B Li1B 115.2(9) . . ?
C37B O5B Li1B 126.1(10) . . ?
C39B O6B C40B 111.1(10) . . ?
C39B O6B Li1B 103.1(9) . . ?
C40B O6B Li1B 123.5(10) . . ?
O5B C37B H37D 109.5 . . ?
O5B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
O5B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O5B C38B C39B 108.6(11) . . ?
O5B C38B H38C 110.0 . . ?
C39B C38B H38C 110.0 . . ?
O5B C38B H38D 110.0 . . ?
C39B C38B H38D 110.0 . . ?
H38C C38B H38D 108.4 . . ?
O6B C39B C38B 107.5(10) . . ?
O6B C39B H39C 110.2 . . ?
C38B C39B H39C 110.2 . . ?
O6B C39B H39D 110.2 . . ?
C38B C39B H39D 110.2 . . ?
H39C C39B H39D 108.5 . . ?
O6B C40B H40D 109.5 . . ?
O6B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
O6B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?

_refine_diff_density_max         3.473
_refine_diff_density_min         -2.986
_refine_diff_density_rms         0.201

