#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316342
loop_
_publ_author_name
'Louise S. Natrajan'
'Ntai M. Khoabane'
'Benjamin L. Dadds'
'Christopher A. Muryn'
'Robin G. Pritchard'
'Sarah L. Heath'
'Alan M. Kenwright'
'Ilya Kuprov'
'Stephen Faulkner'
_publ_section_title
;
 Probing the Structure, Conformation, and Stereochemical Exchange in a
 Family of Lanthanide Complexes Derived from Tetrapyridyl-Appended Cyclen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7700
_journal_page_last               7709
_journal_paper_doi               10.1021/ic100447m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C35 H48 F9 N8 O13 S3 Yb'
_chemical_formula_weight         1229.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.069(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9344(4)
_cell_length_b                   16.1912(6)
_cell_length_c                   20.5492(7)
_cell_measurement_reflns_used    7346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9285
_cell_measurement_theta_min      2.5273
_cell_volume                     4455.1(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  "'multiwire proportional"
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25111
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3799
_reflns_number_total             6189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100447m_si_010.cif
_cod_data_source_block           osf2
_cod_database_code               4316342
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2628(6) 0.0770(6) 0.3805(4) 0.035(2) Uani 1 1 d . . .
H1A H 0.3145 0.1173 0.3811 0.042 Uiso 1 1 calc R . .
H1B H 0.2930 0.0320 0.4104 0.042 Uiso 1 1 calc R . .
C1S1 C 0.1584(7) 0.7802(7) 0.4218(5) 0.048(3) Uani 1 1 d . . .
C1S2 C 0.9261(8) 0.5439(7) 0.0935(6) 0.073(4) Uiso 1 1 d D . .
C2 C 0.2224(7) 0.0444(6) 0.3104(4) 0.043(3) Uani 1 1 d . . .
H2A H 0.1764 -0.0003 0.3110 0.051 Uiso 1 1 calc R . .
H2B H 0.2770 0.0220 0.2951 0.051 Uiso 1 1 calc R . .
C3 C 0.1046(7) 0.0645(7) 0.2017(5) 0.046(3) Uani 1 1 d . . .
H3A H 0.1400 0.0168 0.1915 0.055 Uiso 1 1 calc R . .
H3B H 0.0899 0.1008 0.1626 0.055 Uiso 1 1 calc R . .
C4 C 0.0082(7) 0.0367(6) 0.2146(4) 0.041(3) Uani 1 1 d . . .
H4A H -0.0319 0.0080 0.1749 0.049 Uiso 1 1 calc R . .
H4B H 0.0229 -0.0018 0.2522 0.049 Uiso 1 1 calc R . .
C5 C -0.1290(6) 0.0719(5) 0.2578(4) 0.027(2) Uani 1 1 d . . .
H5A H -0.1818 0.1122 0.2541 0.033 Uiso 1 1 calc R . .
H5B H -0.1577 0.0238 0.2314 0.033 Uiso 1 1 calc R . .
C6 C -0.0877(6) 0.0477(5) 0.3299(4) 0.028(2) Uani 1 1 d . . .
H6A H -0.0404 0.0031 0.3324 0.034 Uiso 1 1 calc R . .
H6B H -0.1417 0.0268 0.3466 0.034 Uiso 1 1 calc R . .
C7 C 0.0285(6) 0.0772(5) 0.4376(4) 0.030(2) Uani 1 1 d . . .
H7A H 0.0422 0.1170 0.4743 0.036 Uiso 1 1 calc R . .
H7B H -0.0062 0.0307 0.4505 0.036 Uiso 1 1 calc R . .
C8 C 0.1241(6) 0.0484(5) 0.4269(4) 0.034(2) Uani 1 1 d . . .
H8A H 0.1100 0.0063 0.3919 0.041 Uiso 1 1 calc R . .
H8B H 0.1643 0.0232 0.4683 0.041 Uiso 1 1 calc R . .
C10 C 0.2322(7) 0.1666(6) 0.4660(4) 0.041(3) Uani 1 1 d . . .
H10A H 0.2891 0.1944 0.4574 0.049 Uiso 1 1 calc R . .
H10B H 0.2574 0.1300 0.5043 0.049 Uiso 1 1 calc R . .
C11 C 0.1673(7) 0.2297(6) 0.4851(5) 0.034(2) Uani 1 1 d . . .
C12 C 0.1839(8) 0.2541(7) 0.5502(5) 0.044(3) Uani 1 1 d . . .
H12A H 0.2317 0.2268 0.5840 0.053 Uiso 1 1 calc R . .
C13 C 0.1319(9) 0.3179(7) 0.5669(6) 0.063(3) Uani 1 1 d . . .
H13A H 0.1444 0.3358 0.6115 0.076 Uiso 1 1 calc R . .
C14 C 0.0603(8) 0.3548(7) 0.5159(7) 0.064(4) Uani 1 1 d . . .
H14A H 0.0225 0.3984 0.5250 0.076 Uiso 1 1 calc R . .
C15 C 0.0453(7) 0.3260(6) 0.4501(6) 0.049(3) Uani 1 1 d . . .
H15A H -0.0045 0.3505 0.4158 0.059 Uiso 1 1 calc R . .
C20 C 0.2464(8) 0.1598(7) 0.2409(6) 0.061(4) Uani 1 1 d . . .
H20A H 0.2988 0.1236 0.2350 0.073 Uiso 1 1 calc R . .
H20B H 0.2154 0.1856 0.1976 0.073 Uiso 1 1 calc R . .
C21 C 0.2924(8) 0.2253(8) 0.2907(6) 0.054(3) Uani 1 1 d . . .
C22 C 0.3899(9) 0.2480(9) 0.2973(7) 0.072(4) Uani 1 1 d . . .
H22A H 0.4275 0.2216 0.2725 0.086 Uiso 1 1 calc R . .
C23 C 0.4299(9) 0.3107(10) 0.3412(8) 0.082(5) Uani 1 1 d . . .
H23A H 0.4944 0.3295 0.3453 0.099 Uiso 1 1 calc R . .
C24 C 0.3740(8) 0.3446(8) 0.3786(6) 0.069(4) Uani 1 1 d . . .
H24A H 0.4012 0.3851 0.4103 0.082 Uiso 1 1 calc R . .
C25 C 0.2767(7) 0.3192(7) 0.3697(5) 0.044(3) Uani 1 1 d . . .
H25A H 0.2387 0.3445 0.3947 0.053 Uiso 1 1 calc R . .
C30 C -0.0990(7) 0.1511(6) 0.1655(4) 0.041(3) Uani 1 1 d . . .
H30A H -0.1212 0.1103 0.1299 0.050 Uiso 1 1 calc R . .
H30B H -0.1577 0.1798 0.1705 0.050 Uiso 1 1 calc R . .
C31 C -0.0333(7) 0.2115(7) 0.1444(5) 0.043(3) Uani 1 1 d . . .
C32 C -0.0415(8) 0.2241(8) 0.0769(5) 0.061(4) Uani 1 1 d . . .
H32A H -0.0851 0.1926 0.0437 0.073 Uiso 1 1 calc R . .
C33 C 0.0183(10) 0.2864(9) 0.0593(7) 0.082(5) Uani 1 1 d . . .
H33A H 0.0119 0.2989 0.0141 0.099 Uiso 1 1 calc R . .
C34 C 0.0838(9) 0.3266(9) 0.1085(7) 0.085(5) Uani 1 1 d . . .
H34A H 0.1260 0.3656 0.0978 0.102 Uiso 1 1 calc R . .
C35 C 0.0893(8) 0.3110(7) 0.1747(6) 0.064(4) Uani 1 1 d . . .
H35A H 0.1332 0.3420 0.2081 0.076 Uiso 1 1 calc R . .
C40 C -0.1118(6) 0.1670(5) 0.3955(4) 0.028(2) Uani 1 1 d . . .
H40A H -0.0788 0.1977 0.4361 0.034 Uiso 1 1 calc R . .
H40B H -0.1607 0.1309 0.4065 0.034 Uiso 1 1 calc R . .
C41 C -0.1647(6) 0.2264(5) 0.3416(4) 0.024(2) Uani 1 1 d . . .
C42 C -0.2611(6) 0.2504(6) 0.3351(5) 0.031(2) Uani 1 1 d . . .
H42A H -0.2951 0.2302 0.3648 0.038 Uiso 1 1 calc R . .
C43 C -0.3077(6) 0.3043(5) 0.2845(5) 0.035(2) Uani 1 1 d . . .
H43A H -0.3735 0.3203 0.2793 0.042 Uiso 1 1 calc R . .
C44 C -0.2555(6) 0.3341(6) 0.2421(5) 0.032(2) Uani 1 1 d . . .
H44A H -0.2846 0.3709 0.2075 0.039 Uiso 1 1 calc R . .
C45 C -0.1590(6) 0.3079(5) 0.2523(4) 0.029(2) Uani 1 1 d . . .
H45A H -0.1240 0.3281 0.2231 0.034 Uiso 1 1 calc R . .
C998 C 0.3485(10) 0.5822(8) 0.5142(6) 0.036(4) Uiso 0.568(6) 1 d PD . .
F999 F 0.2834(12) 0.6277(9) 0.5543(7) 0.076(5) Uiso 0.432(6) 1 d PD . .
N1 N 0.1833(5) 0.1165(4) 0.4066(3) 0.0319(19) Uani 1 1 d . . .
N2 N 0.1697(6) 0.1088(5) 0.2613(4) 0.044(2) Uani 1 1 d . . .
N3 N -0.0499(5) 0.1076(4) 0.2303(3) 0.0311(19) Uani 1 1 d . . .
N4 N -0.0369(5) 0.1160(4) 0.3750(3) 0.0237(17) Uani 1 1 d . . .
N5 N 0.0989(6) 0.2644(5) 0.4333(4) 0.036(2) Uani 1 1 d . . .
N6 N 0.2356(6) 0.2596(6) 0.3263(5) 0.044(2) Uani 1 1 d . . .
N7 N 0.0335(6) 0.2522(5) 0.1938(4) 0.043(2) Uani 1 1 d . . .
N8 N -0.1114(5) 0.2560(4) 0.3005(3) 0.0247(18) Uani 1 1 d . . .
O1S1 O -0.0072(5) 0.7543(5) 0.3362(3) 0.062(2) Uani 1 1 d . . .
O1S2 O 0.8438(5) 0.5569(4) 0.1857(3) 0.056(2) Uiso 1 1 d D . .
O1S3 O 0.2488(14) 0.5242(11) 0.5912(6) 0.046(8) Uiso 0.568(6) 1 d PD . .
O1W O 0.0563(4) 0.3567(3) 0.3097(3) 0.0372(16) Uani 1 1 d . . .
O2S1 O 0.0786(7) 0.8753(4) 0.3217(4) 0.084(3) Uani 1 1 d . . .
O2S2 O 0.7933(7) 0.4433(6) 0.1140(5) 0.034(3) Uiso 0.50 1 d PD . .
O2S3 O 0.1660(9) 0.5461(8) 0.4726(7) 0.056(5) Uiso 0.568(6) 1 d PD . .
O3S1 O 0.0034(5) 0.8681(4) 0.4147(3) 0.0492(18) Uani 1 1 d . . .
O3S2 O 0.9625(7) 0.4478(6) 0.1899(5) 0.033(3) Uiso 0.50 1 d PD . .
O4S2 O 0.7595(11) 0.5211(9) 0.0699(6) 0.096(6) Uiso 0.50 1 d PD . .
O5S2 O 0.8678(11) 0.4204(7) 0.1343(7) 0.064(4) Uiso 0.50 1 d PD . .
O5S3 O 0.2846(10) 0.4363(6) 0.5062(6) 0.049(4) Uiso 0.568(6) 1 d PD . .
O7S8 O 0.4430(9) 0.5142(9) 0.5521(6) 0.033(4) Uiso 0.432(6) 1 d PD . .
O9S3 O 0.3348(10) 0.5367(9) 0.4397(6) 0.043(4) Uiso 0.432(6) 1 d PD . .
O92 O 0.1549(5) 0.4936(4) 0.3360(3) 0.059(2) Uiso 1 1 d . . .
O98 O 0.0831(11) 0.5381(8) 0.6450(7) 0.182(5) Uiso 1 1 d . . .
O99 O 0.9850(7) 0.5921(6) 0.3074(5) 0.112(3) Uiso 1 1 d . . .
F1S1 F 0.1379(4) 0.7328(4) 0.4697(3) 0.0658(19) Uani 1 1 d . . .
F1S2 F 0.9980(8) 0.5923(7) 0.1115(6) 0.063(3) Uiso 0.50 1 d PD . .
F1S4 F 0.3571(7) 0.5883(6) 0.4520(4) 0.051(3) Uiso 0.568(6) 1 d PD . .
F2S1 F 0.2209(5) 0.8387(5) 0.4527(4) 0.098(3) Uani 1 1 d . . .
F2S2 F 0.9260(13) 0.6306(8) 0.0884(8) 0.110(5) Uiso 0.50 1 d PD . .
F3S1 F 0.2054(4) 0.7330(4) 0.3884(3) 0.0655(19) Uani 1 1 d . . .
F4S2 F 1.0236(11) 0.5458(11) 0.1438(7) 0.125(6) Uiso 0.50 1 d PD . .
F6S2 F 0.8505(9) 0.5866(8) 0.0459(6) 0.081(4) Uiso 0.50 1 d PD . .
F7S2 F 0.9448(10) 0.4880(9) 0.0481(7) 0.073(5) Uiso 0.50 1 d PD . .
F8S2 F 0.9577(13) 0.5204(10) 0.0435(7) 0.099(7) Uiso 0.50 1 d PD . .
F8S8 F 0.4367(7) 0.5593(6) 0.5536(4) 0.044(3) Uiso 0.568(6) 1 d PD . .
F91 F 0.3368(7) 0.6603(6) 0.5338(4) 0.049(3) Uiso 0.568(6) 1 d PD . .
S1 S 0.0460(2) 0.82429(16) 0.36790(13) 0.0455(7) Uani 1 1 d . . .
S2A S 0.8786(4) 0.4921(3) 0.1538(3) 0.0249(12) Uiso 0.50 1 d PD . .
S2B S 0.8470(4) 0.5051(3) 0.1273(3) 0.0414(15) Uiso 0.50 1 d PD . .
S3A S 0.2519(3) 0.5154(3) 0.5224(2) 0.0348(14) Uiso 0.568(6) 1 d PD . .
S3B S 0.3483(4) 0.4987(3) 0.5035(3) 0.0312(18) Uiso 0.432(6) 1 d PD . .
Yb1 Yb 0.06362(3) 0.20880(3) 0.31538(2) 0.03099(17) Uani 1 1 d . . .
O5S9 O 0.3186(12) 0.4129(8) 0.5011(7) 0.045(5) Uiso 0.432(6) 1 d PD . .
F998 F 0.1674(11) 0.5470(9) 0.5006(8) 0.057(5) Uiso 0.432(6) 1 d PD . .
F996 F 0.2608(17) 0.5134(12) 0.5981(8) 0.063(10) Uiso 0.432(6) 1 d PD . .
C997 C 0.2578(14) 0.5499(13) 0.5394(9) 0.043(7) Uiso 0.432(6) 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3157 5.5615 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 112.2(7) . . ?
F3S1 C1S1 F2S1 108.0(8) . . ?
F3S1 C1S1 F1S1 106.8(9) . . ?
F2S1 C1S1 F1S1 107.6(8) . . ?
F3S1 C1S1 S1 112.6(7) . . ?
F2S1 C1S1 S1 110.9(8) . . ?
F1S1 C1S1 S1 110.7(6) . . ?
F1S2 C1S2 F8S2 89.9(13) . . ?
F1S2 C1S2 F7S2 109.1(12) . . ?
F8S2 C1S2 F7S2 24.5(10) . . ?
F1S2 C1S2 F6S2 106.5(11) . . ?
F8S2 C1S2 F6S2 86.9(11) . . ?
F7S2 C1S2 F6S2 95.6(9) . . ?
F1S2 C1S2 F2S2 51.5(8) . . ?
F8S2 C1S2 F2S2 103.3(12) . . ?
F7S2 C1S2 F2S2 127.0(13) . . ?
F6S2 C1S2 F2S2 58.1(8) . . ?
F1S2 C1S2 F4S2 42.5(8) . . ?
F8S2 C1S2 F4S2 96.6(11) . . ?
F7S2 C1S2 F4S2 100.4(11) . . ?
F6S2 C1S2 F4S2 148.5(12) . . ?
F2S2 C1S2 F4S2 90.7(10) . . ?
F1S2 C1S2 S2B 135.9(10) . . ?
F8S2 C1S2 S2B 131.9(12) . . ?
F7S2 C1S2 S2B 108.8(10) . . ?
F6S2 C1S2 S2B 91.2(9) . . ?
F2S2 C1S2 S2B 116.1(10) . . ?
F4S2 C1S2 S2B 108.7(11) . . ?
F1S2 C1S2 S2A 121.1(10) . . ?
F8S2 C1S2 S2A 134.3(12) . . ?
F7S2 C1S2 S2A 110.0(10) . . ?
F6S2 C1S2 S2A 111.5(9) . . ?
F2S2 C1S2 S2A 122.1(10) . . ?
F4S2 C1S2 S2A 88.2(10) . . ?
S2B C1S2 S2A 20.9(3) . . ?
C1 C2 N2 113.0(8) . . ?
N2 C3 C4 111.6(7) . . ?
N3 C4 C3 111.8(8) . . ?
C6 C5 N3 111.0(7) . . ?
C5 C6 N4 114.3(7) . . ?
C8 C7 N4 111.3(7) . . ?
C7 C8 N1 113.2(7) . . ?
N1 C10 C11 115.0(7) . . ?
N5 C11 C12 123.6(9) . . ?
N5 C11 C10 115.5(8) . . ?
C12 C11 C10 120.7(9) . . ?
C11 C12 C13 120.9(11) . . ?
C12 C13 C14 117.7(11) . . ?
C13 C14 C15 118.6(11) . . ?
N5 C15 C14 123.5(10) . . ?
C21 C20 N2 113.9(9) . . ?
N6 C21 C22 123.4(13) . . ?
N6 C21 C20 117.7(10) . . ?
C22 C21 C20 118.9(12) . . ?
C23 C22 C21 118.3(13) . . ?
C24 C23 C22 118.8(12) . . ?
C23 C24 C25 120.2(13) . . ?
N6 C25 C24 122.0(11) . . ?
C31 C30 N3 113.7(8) . . ?
N7 C31 C32 122.4(10) . . ?
N7 C31 C30 117.2(8) . . ?
C32 C31 C30 120.4(10) . . ?
C31 C32 C33 118.2(12) . . ?
C34 C33 C32 118.8(11) . . ?
C33 C34 C35 120.3(12) . . ?
N7 C35 C34 122.8(12) . . ?
N4 C40 C41 112.9(7) . . ?
N8 C41 C42 122.0(8) . . ?
N8 C41 C40 116.4(7) . . ?
C42 C41 C40 121.6(8) . . ?
C41 C42 C43 120.0(8) . . ?
C44 C43 C42 118.8(8) . . ?
C43 C44 C45 117.8(9) . . ?
N8 C45 C44 125.1(8) . . ?
F1S4 C998 F8S8 107.1(11) . . ?
F1S4 C998 F91 105.6(11) . . ?
F8S8 C998 F91 104.4(10) . . ?
F1S4 C998 S3B 85.2(8) . . ?
F8S8 C998 S3B 77.4(8) . . ?
F91 C998 S3B 167.7(13) . . ?
F1S4 C998 F999 134.0(11) . . ?
F8S8 C998 F999 112.6(10) . . ?
F91 C998 F999 42.9(7) . . ?
S3B C998 F999 124.9(12) . . ?
F1S4 C998 C997 129.6(12) . . ?
F8S8 C998 C997 113.4(12) . . ?
F91 C998 C997 92.2(12) . . ?
S3B C998 C997 76.1(11) . . ?
F999 C998 C997 49.6(9) . . ?
F1S4 C998 O9S3 32.8(6) . . ?
F8S8 C998 O9S3 106.8(10) . . ?
F91 C998 O9S3 134.2(10) . . ?
S3B C998 O9S3 54.6(6) . . ?
F999 C998 O9S3 139.2(12) . . ?
C997 C998 O9S3 104.9(11) . . ?
F1S4 C998 O7S8 102.8(9) . . ?
F8S8 C998 O7S8 23.5(6) . . ?
F91 C998 O7S8 127.0(10) . . ?
S3B C998 O7S8 53.9(6) . . ?
F999 C998 O7S8 122.8(10) . . ?
C997 C998 O7S8 102.7(11) . . ?
O9S3 C998 O7S8 90.7(8) . . ?
F1S4 C998 S3A 114.4(10) . . ?
F8S8 C998 S3A 111.9(10) . . ?
F91 C998 S3A 112.7(10) . . ?
S3B C998 S3A 56.2(6) . . ?
F999 C998 S3A 70.9(8) . . ?
C997 C998 S3A 21.5(8) . . ?
O9S3 C998 S3A 85.4(8) . . ?
O7S8 C998 S3A 94.1(8) . . ?
F91 F999 C997 122.9(17) . . ?
F91 F999 C998 57.8(9) . . ?
C997 F999 C998 65.7(13) . . ?
F91 F999 S3A 116.0(12) . . ?
C997 F999 S3A 7.3(10) . . ?
C998 F999 S3A 59.5(8) . . ?
C10 N1 C1 108.3(7) . . ?
C10 N1 C8 109.8(7) . . ?
C1 N1 C8 107.5(7) . . ?
C10 N1 Yb1 109.8(5) . . ?
C1 N1 Yb1 112.1(5) . . ?
C8 N1 Yb1 109.2(5) . . ?
C3 N2 C2 107.0(8) . . ?
C3 N2 C20 110.7(8) . . ?
C2 N2 C20 108.5(7) . . ?
C3 N2 Yb1 111.0(5) . . ?
C2 N2 Yb1 111.8(5) . . ?
C20 N2 Yb1 107.8(6) . . ?
C5 N3 C4 106.7(7) . . ?
C5 N3 C30 108.5(7) . . ?
C4 N3 C30 108.2(7) . . ?
C5 N3 Yb1 111.5(5) . . ?
C4 N3 Yb1 111.5(5) . . ?
C30 N3 Yb1 110.3(5) . . ?
C40 N4 C6 109.8(6) . . ?
C40 N4 C7 107.4(6) . . ?
C6 N4 C7 107.2(6) . . ?
C40 N4 Yb1 109.2(5) . . ?
C6 N4 Yb1 111.3(4) . . ?
C7 N4 Yb1 111.9(5) . . ?
C11 N5 C15 115.5(9) . . ?
C11 N5 Yb1 121.6(6) . . ?
C15 N5 Yb1 122.6(7) . . ?
C25 N6 C21 117.2(9) . . ?
C25 N6 Yb1 121.8(7) . . ?
C21 N6 Yb1 120.9(8) . . ?
C31 N7 C35 117.3(9) . . ?
C31 N7 Yb1 120.2(6) . . ?
C35 N7 Yb1 122.2(7) . . ?
C45 N8 C41 116.2(7) . . ?
C45 N8 Yb1 123.7(5) . . ?
C41 N8 Yb1 120.0(5) . . ?
S2A O1S2 S2B 25.4(3) . . ?
C997 O1S3 S3A 26.8(10) . . ?
O5S2 O2S2 S2B 74.4(8) . . ?
O5S2 O2S2 S2A 54.8(7) . . ?
S2B O2S2 S2A 25.2(3) . . ?
O5S2 O2S2 O4S2 127.9(13) . . ?
S2B O2S2 O4S2 62.4(7) . . ?
S2A O2S2 O4S2 87.5(7) . . ?
F998 O2S3 S3A 60(2) . . ?
F998 O2S3 C997 48(2) . . ?
S3A O2S3 C997 24.1(8) . . ?
S2A O3S2 O5S2 48.7(5) . . ?
S2A O3S2 S2B 7.8(3) . . ?
O5S2 O3S2 S2B 44.5(4) . . ?
S2B O4S2 O2S2 48.2(5) . . ?
S2B O4S2 S2A 3.8(4) . . ?
O2S2 O4S2 S2A 44.8(4) . . ?
O2S2 O5S2 S2A 79.5(8) . . ?
O2S2 O5S2 S2B 58.1(7) . . ?
S2A O5S2 S2B 26.9(3) . . ?
O2S2 O5S2 O3S2 136.2(10) . . ?
S2A O5S2 O3S2 59.0(7) . . ?
S2B O5S2 O3S2 84.5(7) . . ?
O5S9 O5S3 S3B 84.9(18) . . ?
O5S9 O5S3 S3A 151(2) . . ?
S3B O5S3 S3A 66.2(6) . . ?
F8S8 O7S8 S3B 96.0(14) . . ?
F8S8 O7S8 C998 45.8(12) . . ?
S3B O7S8 C998 50.2(6) . . ?
F1S4 O9S3 S3B 101.4(12) . . ?
F1S4 O9S3 C998 52.4(10) . . ?
S3B O9S3 C998 52.2(6) . . ?
F4S2 F1S2 F2S2 141.2(17) . . ?
F4S2 F1S2 C1S2 80.4(11) . . ?
F2S2 F1S2 C1S2 71.5(8) . . ?
O9S3 F1S4 C998 94.8(13) . . ?
O9S3 F1S4 S3B 49.5(9) . . ?
C998 F1S4 S3B 48.6(7) . . ?
F1S2 F2S2 F6S2 114.0(10) . . ?
F1S2 F2S2 C1S2 57.0(7) . . ?
F6S2 F2S2 C1S2 60.8(7) . . ?
F1S2 F4S2 C1S2 57.1(7) . . ?
F2S2 F6S2 C1S2 61.1(6) . . ?
F2S2 F6S2 S2B 90.1(8) . . ?
C1S2 F6S2 S2B 47.8(7) . . ?
F8S2 F7S2 C1S2 68.5(15) . . ?
F7S2 F8S2 C1S2 87(2) . . ?
O7S8 F8S8 C998 110.7(15) . . ?
O7S8 F8S8 S3B 58.2(11) . . ?
C998 F8S8 S3B 52.5(7) . . ?
F999 F91 C998 79.2(12) . . ?
O1S1 S1 O2S1 112.4(5) . . ?
O1S1 S1 O3S1 116.1(4) . . ?
O2S1 S1 O3S1 115.1(4) . . ?
O1S1 S1 C1S1 102.9(5) . . ?
O2S1 S1 C1S1 104.9(5) . . ?
O3S1 S1 C1S1 103.5(4) . . ?
S2B S2A O5S2 92.2(9) . . ?
S2B S2A O1S2 84.5(8) . . ?
O5S2 S2A O1S2 147.2(8) . . ?
S2B S2A O3S2 155.0(10) . . ?
O5S2 S2A O3S2 72.3(8) . . ?
O1S2 S2A O3S2 119.2(6) . . ?
S2B S2A O2S2 55.8(8) . . ?
O5S2 S2A O2S2 45.7(7) . . ?
O1S2 S2A O2S2 109.4(6) . . ?
O3S2 S2A O2S2 116.6(6) . . ?
S2B S2A C1S2 63.1(8) . . ?
O5S2 S2A C1S2 104.8(8) . . ?
O1S2 S2A C1S2 102.7(5) . . ?
O3S2 S2A C1S2 101.2(6) . . ?
O2S2 S2A C1S2 105.4(6) . . ?
S2B S2A O4S2 8.9(8) . . ?
O5S2 S2A O4S2 86.8(7) . . ?
O1S2 S2A O4S2 85.3(5) . . ?
O3S2 S2A O4S2 155.5(6) . . ?
O2S2 S2A O4S2 47.7(6) . . ?
C1S2 S2A O4S2 71.4(6) . . ?
S2A S2B O2S2 99.0(9) . . ?
S2A S2B O5S2 60.9(8) . . ?
O2S2 S2B O5S2 47.5(7) . . ?
S2A S2B O4S2 167.2(12) . . ?
O2S2 S2B O4S2 69.3(8) . . ?
O5S2 S2B O4S2 111.0(8) . . ?
S2A S2B O1S2 70.1(7) . . ?
O2S2 S2B O1S2 119.2(7) . . ?
O5S2 S2B O1S2 121.7(7) . . ?
O4S2 S2B O1S2 110.4(7) . . ?
S2A S2B C1S2 96.0(9) . . ?
O2S2 S2B C1S2 132.6(7) . . ?
O5S2 S2B C1S2 106.4(8) . . ?
O4S2 S2B C1S2 95.8(9) . . ?
O1S2 S2B C1S2 108.2(6) . . ?
S2A S2B O3S2 17.3(7) . . ?
O2S2 S2B O3S2 95.6(6) . . ?
O5S2 S2B O3S2 51.0(6) . . ?
O4S2 S2B O3S2 161.1(7) . . ?
O1S2 S2B O3S2 86.6(5) . . ?
C1S2 S2B O3S2 86.1(5) . . ?
S2A S2B F6S2 135.6(9) . . ?
O2S2 S2B F6S2 118.1(7) . . ?
O5S2 S2B F6S2 129.4(7) . . ?
O4S2 S2B F6S2 57.1(8) . . ?
O1S2 S2B F6S2 107.3(5) . . ?
C1S2 S2B F6S2 41.0(4) . . ?
O3S2 S2B F6S2 127.1(5) . . ?
C997 S3A F998 78.9(17) . . ?
C997 S3A O5S3 153(2) . . ?
F998 S3A O5S3 128.0(10) . . ?
C997 S3A O2S3 92.4(18) . . ?
F998 S3A O2S3 23.3(9) . . ?
O5S3 S3A O2S3 113.8(7) . . ?
C997 S3A O1S3 54.5(19) . . ?
F998 S3A O1S3 91.7(11) . . ?
O5S3 S3A O1S3 114.7(8) . . ?
O2S3 S3A O1S3 115.0(9) . . ?
C997 S3A S3B 107(2) . . ?
F998 S3A S3B 142.5(8) . . ?
O5S3 S3A S3B 54.6(6) . . ?
O2S3 S3A S3B 120.2(7) . . ?
O1S3 S3A S3B 122.5(8) . . ?
C997 S3A F996 60.6(16) . . ?
F998 S3A F996 100.2(11) . . ?
O5S3 S3A F996 106.1(10) . . ?
O2S3 S3A F996 123.5(11) . . ?
O1S3 S3A F996 9.2(13) . . ?
S3B S3A F996 115.3(9) . . ?
C997 S3A C998 63(2) . . ?
F998 S3A C998 112.4(9) . . ?
O5S3 S3A C998 103.0(7) . . ?
O2S3 S3A C998 103.1(8) . . ?
O1S3 S3A C998 105.3(9) . . ?
S3B S3A C998 48.5(4) . . ?
F996 S3A C998 105.0(9) . . ?
C997 S3A F999 14.8(18) . . ?
F998 S3A F999 80.7(9) . . ?
O5S3 S3A F999 149.4(7) . . ?
O2S3 S3A F999 89.0(7) . . ?
O1S3 S3A F999 68.8(9) . . ?
S3B S3A F999 96.8(6) . . ?
F996 S3A F999 74.2(8) . . ?
C998 S3A F999 49.7(6) . . ?
C997 S3A O5S9 146(2) . . ?
F998 S3A O5S9 135.2(9) . . ?
O5S3 S3A O5S9 9.0(7) . . ?
O2S3 S3A O5S9 118.5(7) . . ?
O1S3 S3A O5S9 116.1(9) . . ?
S3B S3A O5S9 45.8(4) . . ?
F996 S3A O5S9 107.0(9) . . ?
C998 S3A O5S9 94.3(6) . . ?
F999 S3A O5S9 140.5(6) . . ?
O5S3 S3B C998 134.5(9) . . ?
O5S3 S3B O9S3 116.2(9) . . ?
C998 S3B O9S3 73.3(8) . . ?
O5S3 S3B O7S8 125.9(8) . . ?
C998 S3B O7S8 75.9(8) . . ?
O9S3 S3B O7S8 115.4(8) . . ?
O5S3 S3B O5S9 26.0(8) . . ?
C998 S3B O5S9 160.3(10) . . ?
O9S3 S3B O5S9 115.0(8) . . ?
O7S8 S3B O5S9 113.0(8) . . ?
O5S3 S3B S3A 59.2(5) . . ?
C998 S3B S3A 75.3(7) . . ?
O9S3 S3B S3A 105.0(7) . . ?
O7S8 S3B S3A 119.8(7) . . ?
O5S9 S3B S3A 85.1(8) . . ?
O5S3 S3B F8S8 141.8(7) . . ?
C998 S3B F8S8 50.1(6) . . ?
O9S3 S3B F8S8 101.5(7) . . ?
O7S8 S3B F8S8 25.8(6) . . ?
O5S9 S3B F8S8 137.3(7) . . ?
S3A S3B F8S8 106.8(5) . . ?
O5S3 S3B F1S4 140.2(7) . . ?
C998 S3B F1S4 46.3(6) . . ?
O9S3 S3B F1S4 29.1(6) . . ?
O7S8 S3B F1S4 93.9(7) . . ?
O5S9 S3B F1S4 144.1(7) . . ?
S3A S3B F1S4 102.3(4) . . ?
F8S8 S3B F1S4 74.6(5) . . ?
O5S3 S3B C997 77.9(8) . . ?
C998 S3B C997 57.2(8) . . ?
O9S3 S3B C997 104.3(9) . . ?
O7S8 S3B C997 104.1(8) . . ?
O5S9 S3B C997 103.2(10) . . ?
S3A S3B C997 19.9(5) . . ?
F8S8 S3B C997 87.6(7) . . ?
F1S4 S3B C997 92.2(7) . . ?
O1W Yb1 N6 72.6(2) . . y
O1W Yb1 N8 70.2(2) . . y
N6 Yb1 N8 142.7(2) . . y
O1W Yb1 N5 71.5(2) . . y
N6 Yb1 N5 82.4(3) . . y
N8 Yb1 N5 86.1(2) . . y
O1W Yb1 N7 71.3(3) . . y
N6 Yb1 N7 83.6(3) . . y
N8 Yb1 N7 84.5(2) . . y
N5 Yb1 N7 142.7(3) . . y
O1W Yb1 N4 125.6(2) . . y
N6 Yb1 N4 141.8(2) . . y
N8 Yb1 N4 66.2(2) . . y
N5 Yb1 N4 74.7(2) . . y
N7 Yb1 N4 132.1(2) . . y
O1W Yb1 N3 126.1(2) . . y
N6 Yb1 N3 131.6(3) . . y
N8 Yb1 N3 73.6(2) . . y
N5 Yb1 N3 143.2(2) . . y
N7 Yb1 N3 66.6(3) . . y
N4 Yb1 N3 69.1(2) . . y
O1W Yb1 N1 128.1(2) . . y
N6 Yb1 N1 73.5(2) . . y
N8 Yb1 N1 132.3(2) . . y
N5 Yb1 N1 66.1(2) . . y
N7 Yb1 N1 140.5(2) . . y
N4 Yb1 N1 69.4(2) . . y
N3 Yb1 N1 105.8(2) . . y
O1W Yb1 N2 127.9(2) . . y
N6 Yb1 N2 66.6(3) . . y
N8 Yb1 N2 141.3(2) . . y
N5 Yb1 N2 130.3(2) . . y
N7 Yb1 N2 73.3(2) . . y
N4 Yb1 N2 106.5(2) . . y
N3 Yb1 N2 68.6(2) . . y
N1 Yb1 N2 68.2(2) . . y
O5S3 O5S9 S3B 69.0(16) . . ?
O5S3 O5S9 S3A 20.5(14) . . ?
S3B O5S9 S3A 49.0(6) . . ?
O2S3 F998 S3A 97(2) . . ?
O2S3 F998 C997 112(3) . . ?
S3A F998 C997 29.7(10) . . ?
C997 F996 S3A 25.2(9) . . ?
S3A C997 O1S3 99(2) . . ?
S3A C997 F998 71.4(16) . . ?
O1S3 C997 F998 102.4(19) . . ?
S3A C997 F999 158(3) . . ?
O1S3 C997 F999 103(2) . . ?
F998 C997 F999 109.4(19) . . ?
S3A C997 F996 94(2) . . ?
O1S3 C997 F996 9.4(17) . . ?
F998 C997 F996 108.9(16) . . ?
F999 C997 F996 105.9(15) . . ?
S3A C997 C998 96(2) . . ?
O1S3 C997 C998 134.9(18) . . ?
F998 C997 C998 122.7(15) . . ?
F999 C997 C998 64.6(11) . . ?
F996 C997 C998 128.0(15) . . ?
S3A C997 O2S3 63.5(15) . . ?
O1S3 C997 O2S3 120.1(19) . . ?
F998 C997 O2S3 19.3(9) . . ?
F999 C997 O2S3 109.7(14) . . ?
F996 C997 O2S3 125.3(15) . . ?
C998 C997 O2S3 104.7(12) . . ?
S3A C997 S3B 52.6(18) . . ?
O1S3 C997 S3B 117.4(17) . . ?
F998 C997 S3B 113.5(15) . . ?
F999 C997 S3B 110.7(14) . . ?
F996 C997 S3B 108.1(16) . . ?
C998 C997 S3B 46.7(8) . . ?
O2S3 C997 S3B 96.5(11) . . ?
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
C1 C2 1.490(12) . ?
C1 N1 1.501(10) . ?
C1S1 F3S1 1.317(10) . ?
C1S1 F2S1 1.323(11) . ?
C1S1 F1S1 1.340(11) . ?
C1S1 S1 1.797(11) . ?
C1S2 F1S2 1.245(11) . ?
C1S2 F8S2 1.281(12) . ?
C1S2 F7S2 1.375(12) . ?
C1S2 F6S2 1.405(11) . ?
C1S2 F2S2 1.408(12) . ?
C1S2 F4S2 1.462(13) . ?
C1S2 S2B 1.587(13) . ?
C1S2 S2A 1.770(13) . ?
C2 N2 1.495(10) . ?
C3 N2 1.490(11) . ?
C3 C4 1.508(12) . ?
C4 N3 1.491(10) . ?
C5 C6 1.484(10) . ?
C5 N3 1.489(10) . ?
C6 N4 1.491(10) . ?
C7 C8 1.485(11) . ?
C7 N4 1.493(10) . ?
C8 N1 1.504(10) . ?
C10 N1 1.467(11) . ?
C10 C11 1.487(13) . ?
C11 N5 1.339(11) . ?
C11 C12 1.352(12) . ?
C12 C13 1.360(14) . ?
C13 C14 1.369(15) . ?
C14 C15 1.391(14) . ?
C15 N5 1.346(12) . ?
C20 C21 1.488(15) . ?
C20 N2 1.500(12) . ?
C21 N6 1.339(13) . ?
C21 C22 1.377(15) . ?
C22 C23 1.371(18) . ?
C23 C24 1.351(17) . ?
C24 C25 1.380(13) . ?
C25 N6 1.329(12) . ?
C30 C31 1.484(13) . ?
C30 N3 1.494(10) . ?
C31 N7 1.344(12) . ?
C31 C32 1.375(13) . ?
C32 C33 1.418(16) . ?
C33 C34 1.330(18) . ?
C34 C35 1.364(15) . ?
C35 N7 1.355(12) . ?
C40 N4 1.480(10) . ?
C40 C41 1.498(11) . ?
C41 N8 1.356(10) . ?
C41 C42 1.369(11) . ?
C42 C43 1.374(12) . ?
C43 C44 1.368(12) . ?
C44 C45 1.370(11) . ?
C45 N8 1.328(10) . ?
C998 F1S4 1.321(12) . ?
C998 F8S8 1.324(12) . ?
C998 F91 1.350(12) . ?
C998 S3B 1.370(14) . ?
C998 F999 1.567(19) . ?
C998 C997 1.58(3) . ?
C998 O9S3 1.661(18) . ?
C998 O7S8 1.728(17) . ?
C998 S3A 1.771(16) . ?
F999 F91 1.087(15) . ?
F999 C997 1.322(15) . ?
F999 S3A 1.942(15) . ?
N1 Yb1 2.606(7) . y
N2 Yb1 2.636(7) . y
N3 Yb1 2.591(7) . y
N4 Yb1 2.582(6) . y
N5 Yb1 2.503(8) . y
N6 Yb1 2.485(8) . y
N7 Yb1 2.516(7) . y?
N8 Yb1 2.493(7) . y
O1S1 S1 1.411(7) . ?
O1S2 S2A 1.393(7) . ?
O1S2 S2B 1.475(7) . ?
O1S3 C997 1.18(2) . ?
O1S3 S3A 1.434(12) . ?
O1W Yb1 2.398(5) . y
O2S1 S1 1.425(7) . ?
O2S2 O5S2 1.072(14) . ?
O2S2 S2B 1.234(10) . ?
O2S2 S2A 1.473(9) . ?
O2S2 O4S2 1.547(17) . ?
O2S3 F998 0.570(19) . ?
O2S3 S3A 1.431(11) . ?
O2S3 C997 1.60(2) . ?
O3S1 S1 1.448(6) . ?
O3S2 S2A 1.396(9) . ?
O3S2 O5S2 1.553(16) . ?
O3S2 S2B 1.990(10) . ?
O4S2 S2B 1.466(11) . ?
O4S2 S2A 2.090(12) . ?
O5S2 S2A 1.225(11) . ?
O5S2 S2B 1.400(10) . ?
O5S3 O5S9 0.637(18) . ?
O5S3 S3B 1.355(13) . ?
O5S3 S3A 1.429(10) . ?
O7S8 F8S8 0.737(14) . ?
O7S8 S3B 1.439(11) . ?
O9S3 F1S4 0.903(13) . ?
O9S3 S3B 1.413(11) . ?
F1S2 F4S2 1.002(16) . ?
F1S2 F2S2 1.163(15) . ?
F1S4 S3B 1.821(11) . ?
F2S2 F6S2 1.367(17) . ?
F6S2 S2B 2.142(14) . ?
F7S2 F8S2 0.57(2) . ?
F8S8 S3B 1.684(11) . ?
S2A S2B 0.635(6) . ?
S3A C997 0.65(2) . ?
S3A F998 1.248(14) . ?
S3A S3B 1.522(7) . ?
S3A F996 1.527(17) . ?
S3A O5S9 2.008(17) . ?
S3B O5S9 1.446(12) . ?
S3B C997 1.83(2) . ?
F998 C997 1.292(15) . ?
F996 C997 1.334(15) . ?
