#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004906.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_7004906
loop_
_publ_author_name
'Delbridge, Ewan E.'
'Dugah, Divine T.'
'Nelson, Chassidy R.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Synthesis, structure and oxidation of new ytterbium(II) bis(phenolate)
 compounds and their catalytic activity towards epsilon-caprolactone.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              143
_journal_page_last               153
_journal_paper_doi               10.1039/b613409b
_journal_year                    2007
_chemical_formula_moiety         'C39 H62 F3 N2 O6 Yb, C4 H10 O2'
_chemical_formula_sum            'C43 H72 F3 N2 O8 S Yb'
_chemical_formula_weight         1007.15
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.1100(10)
_cell_length_b                   14.063(2)
_cell_length_c                   31.033(4)
_cell_measurement_reflns_used    6616
_cell_measurement_temperature    170
_cell_measurement_theta_max      33.38
_cell_measurement_theta_min      2.34
_cell_volume                     4848.6(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            27152
_diffrn_reflns_theta_full        32.2
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_refine_diff_density_max         2.379
_refine_diff_density_min         -2.578
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.007(14)
_refine_ls_goodness_of_fit_all   1.318
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          .013
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/(sig^2(F) + .001F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .062
_refine_ls_wR_factor_ref         .093
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         12.776
_reflns_Friedel_coverage         .850
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              43
_reflns_limit_l_min              0
_reflns_number_gt                14028
_reflns_number_total             15915
_reflns_threshold_expression     'I > 2.00 sig(I )'
_cod_data_source_file            b613409b.txt
_cod_data_source_block           edbb
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_original_formula_sum        'C43 H72 F3 N2 O8 S1 Yb1'
_cod_database_code               7004906
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb .19198(3) .57859(3) .294110(11) .02026(12) Uani ? ? 1.00000 ? ?
N1 .4119(5) .5742(6) .2951(2) .023(3) Uani ? ? 1.00000 ? ?
C10 .4535(7) .6057(7) .3392(3) .027(4) Uani ? ? 1.00000 ? ?
C11 .4231(7) .5427(6) .3772(3) .023(4) Uani ? ? 1.00000 ? ?
C12 .3017(8) .5220(5) .3883(2) .021(3) Uani ? ? 1.00000 ? ?
O12 .2154(4) .5432(5) .3591(2) .025(3) Uani ? ? 1.00000 ? ?
C13 .2789(7) .4780(6) .4286(3) .020(4) Uani ? ? 1.00000 ? ?
C131 .1496(7) .4579(7) .4429(3) .025(4) Uani ? ? 1.00000 ? ?
C132 .0875(8) .3871(8) .4126(3) .033(5) Uani ? ? 1.00000 ? ?
C133 .0769(9) .5507(8) .4445(4) .038(5) Uani ? ? 1.00000 ? ?
C134 .1444(8) .4144(11) .4887(3) .041(5) Uani ? ? 1.00000 ? ?
C14 .3757(8) .4574(6) .4550(3) .024(4) Uani ? ? 1.00000 ? ?
C15 .4957(8) .4768(7) .4446(3) .026(4) Uani ? ? 1.00000 ? ?
C151 .5973(8) .4531(7) .4763(3) .032(5) Uani ? ? 1.00000 ? ?
C152 .5782(15) .5170(16) .5178(6) .051(10) Uani ? ? .707(12) ? ?
C153 .5897(15) .3506(12) .4918(6) .044(9) Uani ? ? .707(12) ? ?
C154 .7196(13) .4723(15) .4596(6) .051(10) Uani ? ? .707(12) ? ?
C152' .568(3) .402(2) .5123(10) .026(6) Uiso ? ? .293(12) ? ?
C153' .695(4) .388(2) .4478(11) .037(7) Uiso ? ? .293(12) ? ?
C154' .666(3) .542(2) .4843(11) .034(7) Uiso ? ? .293(12) ? ?
C16 .5167(8) .5210(7) .4054(3) .027(4) Uani ? ? 1.00000 ? ?
C20 .4651(8) .6441(7) .2646(3) .026(4) Uani ? ? 1.00000 ? ?
C21 .4363(8) .6323(7) .2174(3) .027(4) Uani ? ? 1.00000 ? ?
C22 .3164(7) .6343(5) .2029(3) .023(3) Uani ? ? 1.00000 ? ?
O22 .2281(5) .6313(5) .2326(2) .028(3) Uani ? ? 1.00000 ? ?
C23 .2923(8) .6380(6) .1582(3) .026(4) Uani ? ? 1.00000 ? ?
C231 .1614(8) .6487(7) .1418(3) .027(4) Uani ? ? 1.00000 ? ?
C232 .1587(10) .6567(10) .0926(4) .045(6) Uani ? ? 1.00000 ? ?
C233 .1042(10) .7385(10) .1606(4) .048(7) Uani ? ? 1.00000 ? ?
C234 .0855(9) .5622(10) .1540(3) .042(6) Uani ? ? 1.00000 ? ?
C24 .3897(8) .6338(7) .1305(3) .026(4) Uani ? ? 1.00000 ? ?
C25 .5111(8) .6280(6) .1438(3) .026(4) Uani ? ? 1.00000 ? ?
C251 .6104(8) .6218(8) .1100(3) .034(5) Uani ? ? 1.00000 ? ?
C252 .7349(9) .6238(10) .1298(4) .045(6) Uani ? ? 1.00000 ? ?
C253 .6007(12) .7064(13) .0789(5) .063(9) Uani ? ? 1.00000 ? ?
C255 .5969(11) .5314(11) .0841(4) .050(7) Uani ? ? 1.00000 ? ?
C26 .5304(7) .6287(6) .1877(3) .025(4) Uani ? ? 1.00000 ? ?
C1 .4609(7) .4773(7) .2856(3) .029(4) Uani ? ? 1.00000 ? ?
C2 .3743(10) .3975(8) .2960(5) .025(5) Uani ? ? .707(12) ? ?
N3 .2545(6) .4139(6) .2742(3) .029(4) Uani ? ? 1.00000 ? ?
C31 .2593(13) .3978(11) .2290(4) .034(7) Uani ? ? .707(12) ? ?
C32 .1726(10) .3380(9) .2932(5) .030(6) Uani ? ? .707(12) ? ?
C2' .388(3) .424(3) .2557(10) .031(6) Uiso ? ? .293(12) ? ?
C31' .183(4) .380(3) .2324(12) .042(8) Uiso ? ? .293(12) ? ?
C32' .244(4) .348(3) .3060(13) .038(8) Uiso ? ? .293(12) ? ?
O101 .0055(6) .5030(6) .2729(3) .047(5) Uani ? ? 1.00000 ? ?
O102 -.0059(6) .6613(5) .2956(3) .044(4) Uani ? ? 1.00000 ? ?
O103 -.1625(6) .6006(8) .2468(3) .056(5) Uani ? ? 1.00000 ? ?
C101 -.1649(9) .5481(13) .3260(4) .064(9) Uani ? ? 1.00000 ? ?
S101 -.07549(18) .5820(2) .27971(7) .0311(10) Uani ? ? 1.00000 ? ?
F101 -.2364(7) .6190(10) .3371(3) .098(8) Uani ? ? 1.00000 ? ?
F102 -.0972(7) .5239(11) .3583(3) .120(9) Uani ? ? 1.00000 ? ?
F103 -.2339(7) .4730(8) .3158(4) .107(8) Uani ? ? 1.00000 ? ?
O201 .2206(6) .7371(5) .3176(2) .035(4) Uani ? ? 1.00000 ? ?
C202 .2047(12) .8184(7) .2892(5) .049(6) Uani ? ? 1.00000 ? ?
C203 .110(2) .879(2) .3199(9) .050(6) Uiso ? ? .50000 ? ?
C203' .206(3) .898(2) .3103(9) .060(7) Uiso ? ? .50000 ? ?
C204 .122(3) .857(2) .3594(11) .051(7) Uiso ? ? .50000 ? ?
C204' .164(4) .864(4) .3593(16) .089(15) Uiso ? ? .50000 ? ?
C205 .1888(18) .7648(10) .3606(4) .063(8) Uani ? ? 1.00000 ? ?
C01 .170(11) .654(12) .611(3) .34(4) Uiso ? ? .50000 ? ?
O02 .192(5) .681(4) .5681(17) .197(17) Uiso ? ? .50000 ? ?
C03 .305(8) .649(6) .556(3) .36(4) Uiso ? ? .50000 ? ?
C04 .372(7) .729(8) .5333(18) .25(5) Uiso ? ? .50000 ? ?
O05 .310(5) .754(7) .496(2) .36(4) Uiso ? ? .50000 ? ?
C06 .389(5) .759(4) .4627(16) .114(17) Uiso ? ? .50000 ? ?
C01' .110(5) .657(6) .636(2) .207(18) Uiso ? ? .50000 ? ?
O02' .163(4) .699(4) .6014(17) .20(2) Uiso ? ? .50000 ? ?
C03' .293(4) .678(3) .6011(13) .132(19) Uiso ? ? .50000 ? ?
C04' .354(4) .734(3) .5641(14) .13(2) Uiso ? ? .50000 ? ?
O05' .315(6) .696(4) .5237(14) .21(2) Uiso ? ? .50000 ? ?
C06' .382(6) .743(5) .4888(16) .14(2) Uiso ? ? .50000 ? ?
H10a .41886 .66632 .34456 .03400 Uiso ? ? 1.00000 ? ?
H10b .53861 .61139 .33812 .03400 Uiso ? ? 1.00000 ? ?
H132a .00761 .37600 .42227 .05000 Uiso ? ? 1.00000 ? ?
H132b .13090 .32889 .41251 .05000 Uiso ? ? 1.00000 ? ?
H132c .08560 .41256 .38426 .05000 Uiso ? ? 1.00000 ? ?
H133a -.00312 .53729 .45343 .05800 Uiso ? ? 1.00000 ? ?
H133b .07557 .57884 .41667 .05800 Uiso ? ? 1.00000 ? ?
H133c .11322 .59332 .46436 .05800 Uiso ? ? 1.00000 ? ?
H134a .06289 .40300 .49636 .06200 Uiso ? ? 1.00000 ? ?
H134b .17943 .45734 .50869 .06200 Uiso ? ? 1.00000 ? ?
H134c .18763 .35613 .48903 .06200 Uiso ? ? 1.00000 ? ?
H14 .35968 .42821 .48202 .03000 Uiso ? ? 1.00000 ? ?
H152a .63989 .50380 .53814 .08100 Uiso ? ? .707(12) ? ?
H152b .50201 .50302 .53024 .08100 Uiso ? ? .707(12) ? ?
H152c .58108 .58213 .50993 .08100 Uiso ? ? .707(12) ? ?
H153a .65381 .33843 .51134 .06600 Uiso ? ? .707(12) ? ?
H153b .59581 .30892 .46788 .06600 Uiso ? ? .707(12) ? ?
H153c .51500 .34083 .50599 .06600 Uiso ? ? .707(12) ? ?
H154a .77743 .45601 .48088 .08200 Uiso ? ? .707(12) ? ?
H154b .72675 .53800 .45279 .08200 Uiso ? ? .707(12) ? ?
H154c .73313 .43556 .43439 .08200 Uiso ? ? .707(12) ? ?
H152'a .63834 .39244 .52913 .03900 Uiso ? ? .293(12) ? ?
H152'b .53512 .34280 .50408 .03900 Uiso ? ? .293(12) ? ?
H152'c .51054 .43686 .52867 .03900 Uiso ? ? .293(12) ? ?
H153'a .76093 .37027 .46570 .05500 Uiso ? ? .293(12) ? ?
H153'b .72359 .42364 .42404 .05500 Uiso ? ? .293(12) ? ?
H153'c .65608 .33186 .43765 .05500 Uiso ? ? .293(12) ? ?
H154'a .73021 .52870 .50379 .05000 Uiso ? ? .293(12) ? ?
H154'b .61479 .58843 .49611 .05000 Uiso ? ? .293(12) ? ?
H154'c .69894 .56403 .45778 .05000 Uiso ? ? .293(12) ? ?
H16 .59691 .53673 .39749 .03400 Uiso ? ? 1.00000 ? ?
H20a .55015 .64065 .26751 .03200 Uiso ? ? 1.00000 ? ?
H20b .43824 .70552 .27296 .03200 Uiso ? ? 1.00000 ? ?
H232a .07776 .66315 .08311 .06800 Uiso ? ? 1.00000 ? ?
H232b .19281 .60095 .08025 .06800 Uiso ? ? 1.00000 ? ?
H232c .20378 .71064 .08378 .06800 Uiso ? ? 1.00000 ? ?
H233a .02401 .74438 .15030 .07300 Uiso ? ? 1.00000 ? ?
H233b .14954 .79255 .15200 .07300 Uiso ? ? 1.00000 ? ?
H233c .10354 .73433 .19114 .07300 Uiso ? ? 1.00000 ? ?
H234a .00573 .57040 .14365 .06100 Uiso ? ? 1.00000 ? ?
H234b .08397 .55578 .18452 .06100 Uiso ? ? 1.00000 ? ?
H234c .11955 .50666 .14161 .06100 Uiso ? ? 1.00000 ? ?
H24 .37384 .63504 .10041 .03300 Uiso ? ? 1.00000 ? ?
H252a .79365 .61977 .10763 .07000 Uiso ? ? 1.00000 ? ?
H252b .74375 .57136 .14885 .07000 Uiso ? ? 1.00000 ? ?
H252c .74537 .68139 .14532 .07000 Uiso ? ? 1.00000 ? ?
H253a .66265 .70213 .05790 .09200 Uiso ? ? 1.00000 ? ?
H253b .60884 .76397 .09454 .09200 Uiso ? ? 1.00000 ? ?
H253c .52448 .70494 .06502 .09200 Uiso ? ? 1.00000 ? ?
H255a .65897 .52809 .06307 .07700 Uiso ? ? 1.00000 ? ?
H255b .52077 .53130 .07006 .07700 Uiso ? ? 1.00000 ? ?
H255c .60220 .47800 .10270 .07700 Uiso ? ? 1.00000 ? ?
H26 .61077 .62658 .19805 .03100 Uiso ? ? 1.00000 ? ?
H1a .53208 .46840 .30207 .03700 Uiso ? ? .707(12) ? ?
H1b .47995 .47419 .25577 .03700 Uiso ? ? .707(12) ? ?
H2a .36254 .39485 .32634 .03400 Uiso ? ? .707(12) ? ?
H2b .40714 .33903 .28629 .03400 Uiso ? ? .707(12) ? ?
H31a .18220 .40903 .21679 .05300 Uiso ? ? .707(12) ? ?
H31b .28273 .33398 .22365 .05300 Uiso ? ? .707(12) ? ?
H31c .31626 .43986 .21638 .05300 Uiso ? ? .707(12) ? ?
H32a .09460 .34355 .28095 .04600 Uiso ? ? .707(12) ? ?
H32b .16776 .34603 .32352 .04600 Uiso ? ? .707(12) ? ?
H32c .20459 .27686 .28688 .04600 Uiso ? ? .707(12) ? ?
H1'a .46614 .44281 .31183 .03700 Uiso ? ? .293(12) ? ?
H1'b .53907 .48425 .27356 .03700 Uiso ? ? .293(12) ? ?
H2'a .42122 .36202 .25195 .03900 Uiso ? ? .293(12) ? ?
H2'b .38519 .45550 .22875 .03900 Uiso ? ? .293(12) ? ?
H31'a .10034 .37182 .23953 .06200 Uiso ? ? .293(12) ? ?
H31'b .21538 .32179 .22254 .06200 Uiso ? ? .293(12) ? ?
H31'c .19024 .42706 .21061 .06200 Uiso ? ? .293(12) ? ?
H32'a .16333 .34538 .31560 .05700 Uiso ? ? .293(12) ? ?
H32'b .29548 .36450 .32922 .05700 Uiso ? ? .293(12) ? ?
H32'c .26716 .28737 .29495 .05700 Uiso ? ? .293(12) ? ?
H202a .17032 .80112 .26231 .06000 Uiso ? ? .50000 ? ?
H202b .27782 .85178 .28447 .06000 Uiso ? ? .50000 ? ?
H203a .03004 .86500 .31092 .06000 Uiso ? ? .50000 ? ?
H203b .12529 .94474 .31642 .06000 Uiso ? ? .50000 ? ?
H204a .04514 .84900 .37296 .07800 Uiso ? ? .50000 ? ?
H204b .16597 .90416 .37468 .07800 Uiso ? ? .50000 ? ?
H205a .26005 .77195 .37724 .08100 Uiso ? ? .50000 ? ?
H205b .13960 .71688 .37313 .08100 Uiso ? ? .50000 ? ?
H202'a .12967 .81246 .27480 .06100 Uiso ? ? .50000 ? ?
H202'b .26801 .81885 .26865 .06100 Uiso ? ? .50000 ? ?
H205'a .25376 .75252 .37976 .07900 Uiso ? ? .50000 ? ?
H205'b .11960 .73087 .36996 .07900 Uiso ? ? .50000 ? ?
H203'a .15091 .94266 .29836 .07500 Uiso ? ? .50000 ? ?
H203'b .28444 .92537 .31071 .07500 Uiso ? ? .50000 ? ?
H204'a .08069 .87599 .36278 .10700 Uiso ? ? .50000 ? ?
H204'b .20884 .89741 .38009 .10700 Uiso ? ? .50000 ? ?
H01a .09340 .67507 .61954 .20900 Uiso ? ? .50000 ? ?
H01b .23051 .67590 .62900 .20900 Uiso ? ? .50000 ? ?
H01c .16967 .58434 .61160 .20900 Uiso ? ? .50000 ? ?
H03a .29211 .59664 .53542 .42300 Uiso ? ? .50000 ? ?
H03b .34712 .62669 .57930 .42300 Uiso ? ? .50000 ? ?
H04a .44930 .70586 .52543 .22500 Uiso ? ? .50000 ? ?
H04b .37689 .78023 .55173 .22500 Uiso ? ? .50000 ? ?
H06a .34733 .77701 .43686 .14800 Uiso ? ? .50000 ? ?
H06b .42534 .69858 .45821 .14800 Uiso ? ? .50000 ? ?
H06c .44887 .80479 .46878 .14800 Uiso ? ? .50000 ? ?
H01'a .02648 .66999 .63606 .31200 Uiso ? ? .50000 ? ?
H01'b .14533 .68117 .66181 .31200 Uiso ? ? .50000 ? ?
H01'c .12239 .58986 .63499 .31200 Uiso ? ? .50000 ? ?
H03'a .30535 .61188 .59718 .16600 Uiso ? ? .50000 ? ?
H03'b .32681 .69725 .62790 .16600 Uiso ? ? .50000 ? ?
H04'a .43893 .72742 .56605 .15700 Uiso ? ? .50000 ? ?
H04'b .33290 .79920 .56580 .15700 Uiso ? ? .50000 ? ?
H06'a .35619 .71871 .46180 .21800 Uiso ? ? .50000 ? ?
H06'b .46564 .73096 .49234 .21800 Uiso ? ? .50000 ? ?
H06'c .36824 .80979 .48967 .21800 Uiso ? ? .50000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 172 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 288 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F ? 0 12 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 32 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 4 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Yb ? 0 4 -.884 5.548 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Yb O12 . . . 81.8(2) ?
N1 Yb O22 . . . 80.2(2) ?
N1 Yb N3 . . . 72.7(3) ?
N1 Yb O101 . . . 148.0(3) ?
N1 Yb O102 . . . 153.5(3) ?
N1 Yb O201 . . . 83.4(3) ?
O12 Yb O22 . . . 160.4(2) ?
O12 Yb N3 . . . 89.0(3) ?
O12 Yb O101 . . . 105.3(3) ?
O12 Yb O102 . . . 101.7(3) ?
O12 Yb O201 . . . 84.9(3) ?
O22 Yb N3 . . . 92.9(3) ?
O22 Yb O101 . . . 94.1(3) ?
O22 Yb O102 . . . 91.2(3) ?
O22 Yb O201 . . . 85.5(3) ?
N3 Yb O101 . . . 76.3(2) ?
N3 Yb O102 . . . 133.2(2) ?
N3 Yb O201 . . . 155.9(2) ?
O101 Yb O102 . . . 56.9(3) ?
O101 Yb O201 . . . 127.8(3) ?
O102 Yb O201 . . . 70.9(2) ?
Yb N1 C10 . . . 108.1(5) ?
Yb N1 C20 . . . 111.9(5) ?
Yb N1 C1 . . . 112.6(5) ?
C10 N1 C20 . . . 105.2(7) ?
C10 N1 C1 . . . 109.6(7) ?
C20 N1 C1 . . . 109.3(7) ?
N1 C10 C11 . . . 117.8(7) ?
N1 C10 H10a . . . 107.3 ?
N1 C10 H10b . . . 107.3 ?
C11 C10 H10a . . . 107.4 ?
C11 C10 H10b . . . 107.4 ?
H10a C10 H10b . . . 109.5 ?
C10 C11 C12 . . . 121.3(7) ?
C10 C11 C16 . . . 116.8(7) ?
C12 C11 C16 . . . 120.7(8) ?
C11 C12 O12 . . . 117.6(7) ?
C11 C12 C13 . . . 118.2(7) ?
O12 C12 C13 . . . 124.1(7) ?
Yb O12 C12 . . . 141.9(5) ?
C12 C13 C131 . . . 120.3(7) ?
C12 C13 C14 . . . 118.4(7) ?
C131 C13 C14 . . . 121.3(7) ?
C13 C131 C132 . . . 111.4(7) ?
C13 C131 C133 . . . 110.3(8) ?
C13 C131 C134 . . . 112.0(7) ?
C132 C131 C133 . . . 109.5(8) ?
C132 C131 C134 . . . 106.8(8) ?
C133 C131 C134 . . . 106.7(8) ?
C131 C132 H132a . . . 109.5 ?
C131 C132 H132b . . . 109.5 ?
C131 C132 H132c . . . 109.5 ?
H132a C132 H132b . . . 109.5 ?
H132a C132 H132c . . . 109.5 ?
H132b C132 H132c . . . 109.4 ?
C131 C133 H133a . . . 109.5 ?
C131 C133 H133b . . . 109.4 ?
C131 C133 H133c . . . 109.5 ?
H133a C133 H133b . . . 109.5 ?
H133a C133 H133c . . . 109.5 ?
H133b C133 H133c . . . 109.5 ?
C131 C134 H134a . . . 109.5 ?
C131 C134 H134b . . . 109.5 ?
C131 C134 H134c . . . 109.5 ?
H134a C134 H134b . . . 109.5 ?
H134a C134 H134c . . . 109.5 ?
H134b C134 H134c . . . 109.5 ?
C13 C14 C15 . . . 124.2(8) ?
C13 C14 H14 . . . 117.9 ?
C15 C14 H14 . . . 117.9 ?
C14 C15 C151 . . . 120.7(8) ?
C14 C15 C16 . . . 116.8(8) ?
C151 C15 C16 . . . 122.5(8) ?
C15 C151 C152 . . . 107.4(9) ?
C15 C151 C153 . . . 111.6(10) ?
C15 C151 C154 . . . 114.3(10) ?
C15 C151 C152' . . . 117.6(15) ?
C15 C151 C153' . . . 105.0(15) ?
C15 C151 C154' . . . 107.8(15) ?
C152 C151 C153 . . . 105.7(12) ?
C152 C151 C154 . . . 107.7(11) ?
C153 C151 C154 . . . 109.6(12) ?
C151 C152 H152a . . . 109.5 ?
C151 C152 H152b . . . 109.4 ?
C151 C152 H152c . . . 109.5 ?
H152a C152 H152b . . . 109.4 ?
H152a C152 H152c . . . 110 ?
H152b C152 H152c . . . 109(2) ?
C151 C153 H153a . . . 109.4 ?
C151 C153 H153b . . . 109.4 ?
C151 C153 H153c . . . 109.4 ?
H153a C153 H153b . . . 109.5 ?
H153a C153 H153c . . . 109.5 ?
H153b C153 H153c . . . 109.6 ?
C151 C154 H154a . . . 109.5 ?
C151 C154 H154b . . . 109.4 ?
C151 C154 H154c . . . 109.5 ?
H154a C154 H154b . . . 109.4 ?
H154a C154 H154c . . . 109.5 ?
H154b C154 H154c . . . 109.5 ?
C151 C152' H152'a . . . 109 ?
C151 C152' H152'b . . . 109 ?
C151 C152' H152'c . . . 109 ?
H152'a C152' H152'b . . . 109 ?
H152'a C152' H152'c . . . 110 ?
H152'b C152' H152'c . . . 110 ?
C151 C153' H153'a . . . 109 ?
C151 C153' H153'b . . . 109 ?
C151 C153' H153'c . . . 109 ?
H153'a C153' H153'b . . . 110 ?
H153'a C153' H153'c . . . 110 ?
H153'b C153' H153'c . . . 110 ?
C151 C154' H154'a . . . 109 ?
C151 C154' H154'b . . . 110 ?
C151 C154' H154'c . . . 109 ?
H154'a C154' H154'b . . . 110 ?
H154'a C154' H154'c . . . 109 ?
H154'b C154' H154'c . . . 109 ?
C11 C16 C15 . . . 121.6(8) ?
C11 C16 H16 . . . 119.2 ?
C15 C16 H16 . . . 119.2 ?
N1 C20 C21 . . . 117.5(7) ?
N1 C20 H20a . . . 107.4 ?
N1 C20 H20b . . . 107.5 ?
C21 C20 H20a . . . 107.4 ?
C21 C20 H20b . . . 107.4 ?
H20a C20 H20b . . . 109.5 ?
C20 C21 C22 . . . 120.7(8) ?
C20 C21 C26 . . . 119.2(8) ?
C22 C21 C26 . . . 119.8(8) ?
C21 C22 O22 . . . 118.0(7) ?
C21 C22 C23 . . . 119.7(8) ?
O22 C22 C23 . . . 122.3(7) ?
Yb O22 C22 . . . 141.0(5) ?
C22 C23 C231 . . . 120.3(8) ?
C22 C23 C24 . . . 117.4(8) ?
C231 C23 C24 . . . 122.3(8) ?
C23 C231 C232 . . . 110.7(7) ?
C23 C231 C233 . . . 110.2(8) ?
C23 C231 C234 . . . 111.0(8) ?
C232 C231 C233 . . . 108.2(9) ?
C232 C231 C234 . . . 107.2(8) ?
C233 C231 C234 . . . 109.5(8) ?
C231 C232 H232a . . . 109.5 ?
C231 C232 H232b . . . 109.4 ?
C231 C232 H232c . . . 109.5 ?
H232a C232 H232b . . . 109.4 ?
H232a C232 H232c . . . 109.5 ?
H232b C232 H232c . . . 109.4 ?
C231 C233 H233a . . . 109.5 ?
C231 C233 H233b . . . 109.5 ?
C231 C233 H233c . . . 109.5 ?
H233a C233 H233b . . . 109.4 ?
H233a C233 H233c . . . 109.5 ?
H233b C233 H233c . . . 109.5 ?
C231 C234 H234a . . . 109.5 ?
C231 C234 H234b . . . 109.4 ?
C231 C234 H234c . . . 109.5 ?
H234a C234 H234b . . . 109.4 ?
H234a C234 H234c . . . 109.5 ?
H234b C234 H234c . . . 109.5 ?
C23 C24 C25 . . . 124.5(8) ?
C23 C24 H24 . . . 117.7 ?
C25 C24 H24 . . . 117.8 ?
C24 C25 C251 . . . 119.4(8) ?
C24 C25 C26 . . . 116.0(8) ?
C251 C25 C26 . . . 124.6(8) ?
C25 C251 C252 . . . 112.4(8) ?
C25 C251 C253 . . . 109.7(9) ?
C25 C251 C255 . . . 110.1(9) ?
C252 C251 C253 . . . 107.7(10) ?
C252 C251 C255 . . . 108.8(10) ?
C253 C251 C255 . . . 108.0(10) ?
C251 C252 H252a . . . 109.5 ?
C251 C252 H252b . . . 109.4 ?
C251 C252 H252c . . . 109.5 ?
H252a C252 H252b . . . 109.4 ?
H252a C252 H252c . . . 109.5 ?
H252b C252 H252c . . . 109.5 ?
C251 C253 H253a . . . 109.4 ?
C251 C253 H253b . . . 109.5 ?
C251 C253 H253c . . . 109.3 ?
H253a C253 H253b . . . 109.6 ?
H253a C253 H253c . . . 109.5 ?
H253b C253 H253c . . . 109.6 ?
C251 C255 H255a . . . 109.5 ?
C251 C255 H255b . . . 109.4 ?
C251 C255 H255c . . . 109.5 ?
H255a C255 H255b . . . 109.4 ?
H255a C255 H255c . . . 109.5 ?
H255b C255 H255c . . . 109.5 ?
C21 C26 C25 . . . 122.5(8) ?
C21 C26 H26 . . . 118.7 ?
C25 C26 H26 . . . 118.8 ?
N1 C1 C2 . . . 113.6(7) ?
N1 C1 C2' . . . 113.4(16) ?
N1 C1 H1a . . . 108.4 ?
N1 C1 H1b . . . 108.4 ?
N1 C1 H1'a . . . 108.5 ?
N1 C1 H1'b . . . 108.4 ?
C2 C1 H1a . . . 108.5 ?
C2 C1 H1b . . . 108.4 ?
C2' C1 H1'a . . . 108.6 ?
C2' C1 H1'b . . . 108.4 ?
H1a C1 H1b . . . 109.5 ?
H1'a C1 H1'b . . . 109.5 ?
C1 C2 N3 . . . 110.6(9) ?
C1 C2 H2a . . . 109.2 ?
C1 C2 H2b . . . 109.3 ?
N3 C2 H2a . . . 109.1 ?
N3 C2 H2b . . . 109.2 ?
H2a C2 H2b . . . 109.4 ?
Yb N3 C2 . . . 106.0(6) ?
Yb N3 C31 . . . 113.7(8) ?
Yb N3 C32 . . . 113.0(6) ?
Yb N3 C2' . . . 105.5(15) ?
Yb N3 C31' . . . 109.7(15) ?
Yb N3 C32' . . . 115.6(17) ?
C2 N3 C31 . . . 112.6(9) ?
C2 N3 C32 . . . 104.3(8) ?
C31 N3 C32 . . . 107.0(10) ?
C2' N3 C31' . . . 101(2) ?
C2' N3 C32' . . . 113(2) ?
C31' N3 C32' . . . 110(2) ?
N3 C31 H31a . . . 109.5 ?
N3 C31 H31b . . . 109.4 ?
N3 C31 H31c . . . 109.4 ?
H31a C31 H31b . . . 109.6 ?
H31a C31 H31c . . . 109.5 ?
H31b C31 H31c . . . 109.5 ?
N3 C32 H32a . . . 109.5 ?
N3 C32 H32b . . . 109.5 ?
N3 C32 H32c . . . 109.4 ?
H32a C32 H32b . . . 109.5 ?
H32a C32 H32c . . . 109.5 ?
H32b C32 H32c . . . 109.5 ?
C1 C2' N3 . . . 110(2) ?
C1 C2' H2'a . . . 110 ?
C1 C2' H2'b . . . 110 ?
N3 C2' H2'a . . . 109 ?
N3 C2' H2'b . . . 109 ?
H2'a C2' H2'b . . . 109 ?
N3 C31' H31'a . . . 109 ?
N3 C31' H31'b . . . 109 ?
N3 C31' H31'c . . . 109 ?
H31'a C31' H31'b . . . 110 ?
H31'a C31' H31'c . . . 110 ?
H31'b C31' H31'c . . . 110 ?
N3 C32' H32'a . . . 109 ?
N3 C32' H32'b . . . 110 ?
N3 C32' H32'c . . . 109 ?
H32'a C32' H32'b . . . 110 ?
H32'a C32' H32'c . . . 109 ?
H32'b C32' H32'c . . . 110 ?
Yb O101 S101 . . . 99.0(4) ?
Yb O102 S101 . . . 96.1(4) ?
S101 C101 F101 . . . 109.8(12) ?
S101 C101 F102 . . . 111.4(8) ?
S101 C101 F103 . . . 109.4(10) ?
F101 C101 F102 . . . 110.1(13) ?
F101 C101 F103 . . . 108.1(9) ?
F102 C101 F103 . . . 107.9(15) ?
O101 S101 O102 . . . 108.0(4) ?
O101 S101 O103 . . . 117.2(6) ?
O101 S101 C101 . . . 104.8(7) ?
O102 S101 O103 . . . 117.7(6) ?
O102 S101 C101 . . . 103.1(7) ?
O103 S101 C101 . . . 104.1(5) ?
Yb O201 C202 . . . 122.6(6) ?
Yb O201 C205 . . . 120.6(7) ?
C202 O201 C205 . . . 108.6(9) ?
O201 C202 C203 . . . 97.7(12) ?
O201 C202 C203' . . . 112.0(16) ?
O201 C202 H202a . . . 112.3 ?
O201 C202 H202b . . . 112.3 ?
O201 C202 H202'a . . . 108.8 ?
O201 C202 H202'b . . . 108.8 ?
C203 C202 H202a . . . 112.4 ?
C203 C202 H202b . . . 112.4 ?
C203' C202 H202'a . . . 109.0 ?
C203' C202 H202'b . . . 108.8 ?
H202a C202 H202b . . . 109.4 ?
H202'a C202 H202'b . . . 109.4(14) ?
C202 C203 C204 . . . 111(2) ?
C202 C203 H203a . . . 109 ?
C202 C203 H203b . . . 109 ?
C204 C203 H203a . . . 109 ?
C204 C203 H203b . . . 109 ?
H203a C203 H203b . . . 109 ?
C202 C203' C204' . . . 102(2) ?
C202 C203' H203'a . . . 111 ?
C202 C203' H203'b . . . 112 ?
C204' C203' H203'a . . . 111 ?
C204' C203' H203'b . . . 111 ?
H203'a C203' H203'b . . . 110 ?
C203 C204 C205 . . . 107(3) ?
C203 C204 H204a . . . 111 ?
C203 C204 H204b . . . 111 ?
C205 C204 H204a . . . 110 ?
C205 C204 H204b . . . 110 ?
H204a C204 H204b . . . 109 ?
H204'a C204 H204'b . . . 108 ?
C203' C204' C205 . . . 105(3) ?
C203' C204' H204'a . . . 109 ?
C203' C204' H204'b . . . 109 ?
C205 C204' H204'a . . . 111 ?
C205 C204' H204'b . . . 112 ?
H204'a C204' H204'b . . . 110 ?
O201 C205 C204 . . . 109.6(16) ?
O201 C205 C204' . . . 107(2) ?
O201 C205 H205a . . . 109.3 ?
O201 C205 H205b . . . 109.2 ?
O201 C205 H205'a . . . 110.3 ?
O201 C205 H205'b . . . 110.3 ?
C204 C205 H205a . . . 109.7 ?
C204 C205 H205b . . . 110 ?
C204' C205 H205'a . . . 110 ?
C204' C205 H205'b . . . 110 ?
H205a C205 H205b . . . 109.4 ?
H205'a C205 H205'b . . . 109.4 ?
O02 C01 H01a . . . 110 ?
O02 C01 H01b . . . 110 ?
O02 C01 H01c . . . 107 ?
H01a C01 H01b . . . 113 ?
H01a C01 H01c . . . 108 ?
H01b C01 H01c . . . 109 ?
C01 O02 C03 . . . 109(7) ?
O02 C03 C04 . . . 109(6) ?
O02 C03 H03a . . . 107 ?
O02 C03 H03b . . . 111 ?
C04 C03 H03a . . . 109 ?
C04 C03 H03b . . . 112 ?
H03a C03 H03b . . . 109 ?
C03 C04 O05 . . . 109(7) ?
C03 C04 H04a . . . 108 ?
C03 C04 H04b . . . 109 ?
O05 C04 H04a . . . 109 ?
O05 C04 H04b . . . 111 ?
H04a C04 H04b . . . 112 ?
C04 O05 C06 . . . 109(5) ?
O05 C06 H06a . . . 110 ?
O05 C06 H06b . . . 110 ?
O05 C06 H06c . . . 110 ?
H06a C06 H06b . . . 109 ?
H06a C06 H06c . . . 109 ?
H06b C06 H06c . . . 110 ?
H01'a C01' H01'b . . . 110 ?
H01'a C01' H01'c . . . 110 ?
H01'b C01' H01'c . . . 109 ?
C01' O02' C03' . . . 110(5) ?
O02' C03' C04' . . . 109(4) ?
O02' C03' H03'a . . . 110 ?
O02' C03' H03'b . . . 109 ?
C04' C03' H03'a . . . 110 ?
C04' C03' H03'b . . . 109 ?
H03'a C03' H03'b . . . 109 ?
C03' C04' O05' . . . 110(4) ?
C03' C04' H04'a . . . 110 ?
C03' C04' H04'b . . . 110 ?
O05' C04' H04'a . . . 109 ?
O05' C04' H04'b . . . 109 ?
H04'a C04' H04'b . . . 109 ?
C04' O05' C06' . . . 109(5) ?
O05' C06' H06'a . . . 109 ?
O05' C06' H06'b . . . 109 ?
O05' C06' H06'c . . . 110 ?
H06'a C06' H06'b . . . 110 ?
H06'a C06' H06'c . . . 109 ?
H06'b C06' H06'c . . . 110 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb N1 . . 2.444(6) ?
Yb O12 . . 2.092(6) ?
Yb O22 . . 2.087(6) ?
Yb N3 . . 2.495(9) ?
Yb O101 . . 2.419(7) ?
Yb O102 . . 2.487(7) ?
Yb O201 . . 2.366(7) ?
N1 C10 . . 1.509(12) ?
N1 C20 . . 1.489(12) ?
N1 C1 . . 1.498(12) ?
C10 C11 . . 1.514(12) ?
C10 H10a . . .950 ?
C10 H10b . . .950 ?
C11 C12 . . 1.422(12) ?
C11 C16 . . 1.391(12) ?
C12 O12 . . 1.354(10) ?
C12 C13 . . 1.416(11) ?
C13 C131 . . 1.530(11) ?
C13 C14 . . 1.384(11) ?
C131 C132 . . 1.534(14) ?
C131 C133 . . 1.535(14) ?
C131 C134 . . 1.547(14) ?
C132 H132a . . .950 ?
C132 H132b . . .950 ?
C132 H132c . . .950 ?
C133 H133a . . .950 ?
C133 H133b . . .950 ?
C133 H133c . . .950 ?
C134 H134a . . .950 ?
C134 H134b . . .950 ?
C134 H134c . . .950 ?
C14 C15 . . 1.399(12) ?
C14 H14 . . .950 ?
C15 C151 . . 1.534(13) ?
C15 C16 . . 1.387(13) ?
C151 C152 . . 1.59(2) ?
C151 C153 . . 1.52(2) ?
C151 C154 . . 1.480(18) ?
C151 C152' . . 1.36(3) ?
C151 C153' . . 1.68(4) ?
C151 C154' . . 1.48(4) ?
C152 C152' . . 1.62(4) ?
C152 C154' . . 1.47(4) ?
C152 H152a . . .950 ?
C152 H152b . . .951 ?
C152 H152c . . .95 ?
C153 H153a . . .950 ?
C153 H153b . . .950 ?
C153 H153c . . .949 ?
C154 H154a . . .950 ?
C154 H154b . . .95 ?
C154 H154c . . .949 ?
C152' H152'a . . .95 ?
C152' H152'b . . .95 ?
C152' H152'c . . .95 ?
C153' H153'a . . .95 ?
C153' H153'b . . .95 ?
C153' H153'c . . .95 ?
C154' H154'a . . .95 ?
C154' H154'b . . .95 ?
C154' H154'c . . .95 ?
C16 H16 . . .950 ?
C20 C21 . . 1.507(12) ?
C20 H20a . . .950 ?
C20 H20b . . .950 ?
C21 C22 . . 1.407(12) ?
C21 C26 . . 1.395(12) ?
C22 O22 . . 1.348(10) ?
C22 C23 . . 1.412(12) ?
C23 C231 . . 1.549(12) ?
C23 C24 . . 1.384(13) ?
C231 C232 . . 1.532(14) ?
C231 C233 . . 1.529(16) ?
C231 C234 . . 1.528(16) ?
C232 H232a . . .950 ?
C232 H232b . . .951 ?
C232 H232c . . .950 ?
C233 H233a . . .950 ?
C233 H233b . . .950 ?
C233 H233c . . .950 ?
C234 H234a . . .950 ?
C234 H234b . . .950 ?
C234 H234c . . .950 ?
C24 C25 . . 1.414(12) ?
C24 H24 . . .950 ?
C25 C251 . . 1.525(13) ?
C25 C26 . . 1.376(13) ?
C251 C252 . . 1.514(14) ?
C251 C253 . . 1.54(2) ?
C251 C255 . . 1.512(18) ?
C252 H252a . . .950 ?
C252 H252b . . .951 ?
C252 H252c . . .949 ?
C253 H253a . . .950 ?
C253 H253b . . .949 ?
C253 H253c . . .950 ?
C255 H255a . . .950 ?
C255 H255b . . .950 ?
C255 H255c . . .950 ?
C26 H26 . . .950 ?
C1 C2 . . 1.513(14) ?
C1 C2' . . 1.44(3) ?
C1 H1a . . .950 ?
C1 H1b . . .950 ?
C1 H1'a . . .950 ?
C1 H1'b . . .950 ?
C2 N3 . . 1.510(14) ?
C2 H2a . . .951 ?
C2 H2b . . .949 ?
N3 C31 . . 1.424(16) ?
N3 C32 . . 1.520(15) ?
N3 C2' . . 1.59(3) ?
N3 C31' . . 1.59(4) ?
N3 C32' . . 1.36(4) ?
C31 H31a . . .950 ?
C31 H31b . . .949 ?
C31 H31c . . .951 ?
C32 H32a . . .950 ?
C32 H32b . . .950 ?
C32 H32c . . .950 ?
C2' H2'a . . .95 ?
C2' H2'b . . .95 ?
C31' H31'a . . .95 ?
C31' H31'b . . .95 ?
C31' H31'c . . .95 ?
C32' H32'a . . .95 ?
C32' H32'b . . .95 ?
C32' H32'c . . .95 ?
O101 S101 . . 1.445(8) ?
O102 S101 . . 1.444(8) ?
O103 S101 . . 1.431(8) ?
C101 S101 . . 1.810(13) ?
C101 F101 . . 1.32(2) ?
C101 F102 . . 1.299(16) ?
C101 F103 . . 1.34(2) ?
O201 C202 . . 1.453(14) ?
O201 C205 . . 1.436(16) ?
C202 C203 . . 1.65(3) ?
C202 C203' . . 1.30(3) ?
C202 H202a . . .950 ?
C202 H202b . . .950 ?
C202 H202'a . . .950 ?
C202 H202'b . . .951 ?
C203 C204 . . 1.27(4) ?
C203 H203a . . .95 ?
C203 H203b . . .95 ?
C203' C204' . . 1.66(6) ?
C203' H203'a . . .95 ?
C203' H203'b . . .95 ?
C204 C205 . . 1.49(4) ?
C204 H204a . . .96 ?
C204 H204b . . .95 ?
C204' C205 . . 1.42(5) ?
C204' H204'a . . .95 ?
C204' H204'b . . .94 ?
C205 H205a . . .950 ?
C205 H205b . . .951 ?
C205 H205'a . . .950 ?
C205 H205'b . . .950 ?
C01 O02 . . 1.41(11) ?
C01 H01a . . .94 ?
C01 H01b . . .93 ?
C01 H01c . . .98 ?
O02 C03 . . 1.38(10) ?
C03 C04 . . 1.52(12) ?
C03 H03a . . .99 ?
C03 H03b . . .92 ?
C04 O05 . . 1.39(10) ?
C04 H04a . . .95 ?
C04 H04b . . .92 ?
O05 C06 . . 1.36(9) ?
C06 H06a . . .96 ?
C06 H06b . . .95 ?
C06 H06c . . .95 ?
C01' O02' . . 1.37(9) ?
C01' H01'a . . .94 ?
C01' H01'b . . .95 ?
C01' H01'c . . .95 ?
O02' C03' . . 1.47(7) ?
C03' C04' . . 1.55(6) ?
C03' H03'a . . .95 ?
C03' H03'b . . .95 ?
C04' O05' . . 1.43(6) ?
C04' H04'a . . .95 ?
C04' H04'b . . .95 ?
O05' C06' . . 1.47(8) ?
C06' H06'a . . .95 ?
C06' H06'b . . .95 ?
C06' H06'c . . .95 ?
