#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319256.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_4319256
loop_
_publ_author_name
'Alexander Bilyk'
'Annegret K. Hall'
'Jack M. Harrowfield'
'M. Wais Hosseini'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Nedlands
   Western Australia 6907
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Systematic Structural Coordination Chemistry of
 p-tert-Butyltetrathiacalix[4]arene: 1. Group 1 Elements and Congeners
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              672
_journal_page_last               686
_journal_paper_doi               10.1021/ic001008c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C193 H267 N11 O28 Rb4 S16'
_chemical_formula_weight         4044.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.308(2)
_cell_angle_beta                 103.140(2)
_cell_angle_gamma                93.445(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2410(10)
_cell_length_b                   21.684(2)
_cell_length_c                   21.685(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     5195.6(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_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  .072
_diffrn_reflns_av_sigmaI/netI    .243
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61872
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       rod
_exptl_crystal_F_000             2130
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.121
_refine_ls_goodness_of_fit_all   1.473
_refine_ls_goodness_of_fit_ref   1.516
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         12067
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          .179
_refine_ls_R_factor_gt           .081
_refine_ls_shift/su_max          .049
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .119
_refine_ls_wR_factor_ref         .082
_reflns_d_resolution_high        .724
_reflns_d_resolution_low         20.019
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              -29
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                12067
_reflns_number_total             25767
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic001008c_10.cif
_cod_data_source_block           rbs4
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4319256
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-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
Rb1 .55269(9) .35460(4) .36474(4) .0666(4) Uani ? ? 1.00000 ? ?
Rb2 .38913(15) .51737(7) .42266(7) .0546(7) Uani ? ? .50000 ? ?
Rb3 .30899(11) .49828(6) .41969(6) .0336(5) Uani ? ? .50000 ? ?
O111 .5321(4) .2143(2) .3281(2) .047(2) Uani ? ? 1.00000 ? ?
C111 .4461(6) .1669(3) .3176(3) .042(3) Uani ? ? 1.00000 ? ?
C112 .3330(6) .1756(3) .2947(3) .042(3) Uani ? ? 1.00000 ? ?
C113 .2449(6) .1272(4) .2865(3) .046(3) Uani ? ? 1.00000 ? ?
C114 .2619(6) .0696(4) .2992(3) .042(3) Uani ? ? 1.00000 ? ?
C1141 .1603(6) .0192(4) .2899(3) .050(4) Uani ? ? 1.00000 ? ?
C1142 .0935(7) -.0094(5) .2144(4) .067(4) Uani ? ? 1.00000 ? ?
C1143 .0819(7) .0542(4) .3328(4) .071(5) Uani ? ? 1.00000 ? ?
C1144 .1962(7) -.0381(4) .3109(4) .070(5) Uani ? ? 1.00000 ? ?
C115 .3736(6) .0609(3) .3206(3) .040(3) Uani ? ? 1.00000 ? ?
C116 .4643(6) .1085(3) .3308(3) .039(3) Uani ? ? 1.00000 ? ?
S11 .60529(15) .10028(9) .36954(7) .0380(8) Uani ? ? 1.00000 ? ?
O121 .4965(4) .2691(2) .2201(2) .051(2) Uani ? ? 1.00000 ? ?
C121 .3975(6) .2378(3) .1724(3) .044(3) Uani ? ? 1.00000 ? ?
C122 .3900(6) .2187(3) .1024(3) .040(3) Uani ? ? 1.00000 ? ?
C123 .2868(6) .1901(3) .0546(3) .039(3) Uani ? ? 1.00000 ? ?
C124 .1858(6) .1791(3) .0723(3) .040(3) Uani ? ? 1.00000 ? ?
C1241 .0751(6) .1504(4) .0173(3) .048(3) Uani ? ? 1.00000 ? ?
C1242 .0505(7) .1944(4) -.0247(4) .063(4) Uani ? ? 1.00000 ? ?
C1243 .0797(7) .0802(4) -.0305(4) .060(4) Uani ? ? 1.00000 ? ?
C1244 -.0265(7) .1471(5) .0479(4) .068(4) Uani ? ? 1.00000 ? ?
C125 .1953(6) .1964(4) .1419(3) .046(3) Uani ? ? 1.00000 ? ?
C126 .2986(6) .2248(4) .1906(3) .046(3) Uani ? ? 1.00000 ? ?
S12 .30032(18) .24855(10) .27912(8) .0520(9) Uani ? ? 1.00000 ? ?
O131 .6646(4) .2065(2) .1877(2) .041(2) Uani ? ? 1.00000 ? ?
C131 .6605(6) .1649(3) .1243(3) .037(3) Uani ? ? 1.00000 ? ?
C132 .7289(5) .1149(3) .1124(3) .034(3) Uani ? ? 1.00000 ? ?
C133 .7185(6) .0704(3) .0455(3) .036(3) Uani ? ? 1.00000 ? ?
C134 .6439(5) .0738(3) -.0107(3) .032(3) Uani ? ? 1.00000 ? ?
C1341 .6300(6) .0260(3) -.0845(3) .037(3) Uani ? ? 1.00000 ? ?
C1342 .6492(7) .0663(4) -.1287(4) .062(4) Uani ? ? 1.00000 ? ?
C1343 .7166(8) -.0219(4) -.0885(4) .066(4) Uani ? ? 1.00000 ? ?
C1344 .5124(7) -.0135(4) -.1130(4) .067(4) Uani ? ? 1.00000 ? ?
C135 .5790(5) .1259(3) .0016(3) .035(3) Uani ? ? 1.00000 ? ?
C136 .5856(6) .1702(3) .0669(3) .036(3) Uani ? ? 1.00000 ? ?
S13 .50972(16) .23918(9) .07517(8) .0435(8) Uani ? ? 1.00000 ? ?
O141 .6953(4) .1630(2) .2808(2) .039(2) Uani ? ? 1.00000 ? ?
C141 .7094(5) .1000(3) .2675(3) .030(3) Uani ? ? 1.00000 ? ?
C142 .6650(5) .0622(3) .3004(3) .033(3) Uani ? ? 1.00000 ? ?
C143 .6745(5) -.0049(3) .2836(3) .034(3) Uani ? ? 1.00000 ? ?
C144 .7274(5) -.0389(3) .2337(3) .035(3) Uani ? ? 1.00000 ? ?
C1441 .7333(5) -.1127(3) .2152(3) .036(3) Uani ? ? 1.00000 ? ?
C1442 .8165(9) -.1222(4) .2739(5) .098(6) Uani ? ? 1.00000 ? ?
C1443 .7689(12) -.1426(4) .1512(5) .124(7) Uani ? ? 1.00000 ? ?
C1444 .6184(8) -.1505(4) .2056(5) .079(5) Uani ? ? 1.00000 ? ?
C145 .7734(5) -.0010(3) .2026(3) .033(3) Uani ? ? 1.00000 ? ?
C146 .7667(5) .0661(3) .2191(3) .037(3) Uani ? ? 1.00000 ? ?
S14 .83716(15) .10995(9) .17967(8) .0400(8) Uani ? ? 1.00000 ? ?
O211 .0812(4) .5255(2) .2441(2) .050(2) Uani ? ? 1.00000 ? ?
C211 -.0072(6) .5406(3) .2067(3) .043(3) Uani ? ? 1.00000 ? ?
C212 -.0961(6) .5686(4) .2335(3) .052(4) Uani ? ? 1.00000 ? ?
C213 -.1859(6) .5855(4) .1948(3) .053(4) Uani ? ? 1.00000 ? ?
C214 -.1940(6) .5782(3) .1269(3) .051(4) Uani ? ? 1.00000 ? ?
C2141 -.2920(8) .5995(4) .0867(4) .080(5) Uani ? ? 1.00000 ? ?
C2142 -.2863(15) .6751(8) .1321(9) .070(5) Uiso ? ? .50000 ? ?
C2143 -.4138(11) .5581(6) .0876(6) .035(3) Uiso ? ? .50000 ? ?
C2144 -.3087(12) .5733(7) .0129(7) .043(3) Uiso ? ? .50000 ? ?
C2142' -.3261(15) .6623(9) .1184(9) .074(5) Uiso ? ? .50000 ? ?
C2143' -.383(5) .561(3) .067(3) .32(3) Uiso ? ? .50000 ? ?
C2144' -.244(2) .6225(13) .0323(13) .131(9) Uiso ? ? .50000 ? ?
C215 -.1103(7) .5482(3) .0996(3) .049(3) Uani ? ? 1.00000 ? ?
C216 -.0203(6) .5297(3) .1370(3) .040(3) Uani ? ? 1.00000 ? ?
S21 .07917(17) .48769(8) .09524(8) .0441(8) Uani ? ? 1.00000 ? ?
O221 .1464(5) .5711(2) .3781(2) .060(3) Uani ? ? 1.00000 ? ?
C221 .1165(6) .6331(3) .3984(3) .045(3) Uani ? ? 1.00000 ? ?
C222 .1954(6) .6873(3) .4476(3) .041(3) Uani ? ? 1.00000 ? ?
C223 .1651(6) .7500(3) .4676(3) .045(3) Uani ? ? 1.00000 ? ?
C224 .0578(6) .7621(4) .4399(3) .051(4) Uani ? ? 1.00000 ? ?
C2241 .0324(7) .8349(4) .4593(4) .063(4) Uani ? ? 1.00000 ? ?
C2242 .0451(13) .8603(8) .4068(8) .060(4) Uiso ? ? .50000 ? ?
C2243 .0562(16) .8631(9) .5313(9) .081(5) Uiso ? ? .50000 ? ?
C2244 -.088(2) .8329(12) .4216(13) .124(8) Uiso ? ? .50000 ? ?
C2242' .118(2) .8714(13) .4350(13) .128(9) Uiso ? ? .50000 ? ?
C2243' .1060(12) .8865(7) .5310(7) .045(4) Uiso ? ? .50000 ? ?
C2244' -.0952(15) .8408(9) .4695(9) .073(5) Uiso ? ? .50000 ? ?
C225 -.0187(6) .7086(4) .3931(3) .054(4) Uani ? ? 1.00000 ? ?
C226 .0081(6) .6444(4) .3727(3) .053(4) Uani ? ? 1.00000 ? ?
S22 -.1006(2) .57579(12) .31769(10) .0734(12) Uani ? ? 1.00000 ? ?
O231 .3839(4) .5939(2) .3497(2) .051(2) Uani ? ? 1.00000 ? ?
C231 .4190(6) .6589(3) .3682(3) .043(3) Uani ? ? 1.00000 ? ?
C232 .4713(6) .6849(4) .3298(3) .047(3) Uani ? ? 1.00000 ? ?
C233 .5059(6) .7523(4) .3502(3) .047(3) Uani ? ? 1.00000 ? ?
C234 .4924(6) .7978(3) .4106(3) .046(3) Uani ? ? 1.00000 ? ?
C2341 .5285(7) .8724(4) .4337(3) .064(4) Uani ? ? 1.00000 ? ?
C2342 .5813(18) .9095(11) .5033(11) .101(7) Uiso ? ? .50000 ? ?
C2343 .5233(16) .8997(9) .3791(9) .083(6) Uiso ? ? .50000 ? ?
C2344 .4162(10) .9055(5) .4452(5) .024(3) Uiso ? ? .50000 ? ?
C2342' .6228(11) .8919(6) .5002(6) .037(3) Uiso ? ? .50000 ? ?
C2343' .5839(13) .8874(8) .3858(8) .058(4) Uiso ? ? .50000 ? ?
C2344' .437(5) .907(3) .446(3) .34(3) Uiso ? ? .50000 ? ?
C235 .4436(6) .7717(4) .4504(3) .047(3) Uani ? ? 1.00000 ? ?
C236 .4070(6) .7045(4) .4302(3) .046(3) Uani ? ? 1.00000 ? ?
S23 .33597(18) .67624(9) .48187(8) .0494(9) Uani ? ? 1.00000 ? ?
O241 .2745(4) .5399(2) .2228(2) .048(2) Uani ? ? 1.00000 ? ?
C241 .2804(6) .5682(3) .1773(3) .040(3) Uani ? ? 1.00000 ? ?
C242 .1921(6) .5541(3) .1179(3) .041(3) Uani ? ? 1.00000 ? ?
C243 .1945(6) .5880(3) .0744(3) .040(3) Uani ? ? 1.00000 ? ?
C244 .2829(6) .6376(3) .0865(3) .037(3) Uani ? ? 1.00000 ? ?
C2441 .2828(6) .6747(3) .0374(3) .039(3) Uani ? ? 1.00000 ? ?
C2442 .3093(8) .6282(4) -.0271(4) .064(4) Uani ? ? 1.00000 ? ?
C2443 .3692(8) .7373(4) .0685(4) .067(4) Uani ? ? 1.00000 ? ?
C2444 .1658(7) .6930(5) .0169(4) .072(5) Uani ? ? 1.00000 ? ?
C245 .3741(6) .6498(3) .1438(3) .040(3) Uani ? ? 1.00000 ? ?
C246 .3740(6) .6165(3) .1880(3) .041(3) Uani ? ? 1.00000 ? ?
S24 .49997(17) .62898(10) .25405(8) .0525(9) Uani ? ? 1.00000 ? ?
O10 .2360(16) .8153(5) .1991(8) .318(14) Uani ? ? 1.00000 ? ?
C10 .2494(14) .7890(5) .2351(6) .149(9) Uani ? ? 1.00000 ? ?
N10 .1478(6) .7496(3) .2344(3) .061(3) Uani ? ? 1.00000 ? ?
C101 .1729(9) .7144(5) .2792(5) .085(5) Uani ? ? 1.00000 ? ?
C102 .0362(11) .7402(9) .1914(6) .176(10) Uani ? ? 1.00000 ? ?
O20 .7775(6) .3474(4) .3568(5) .179(6) Uani ? ? 1.00000 ? ?
C20 .8327(14) .2973(8) .3754(8) .061(4) Uiso ? ? .50000 ? ?
N20 .9140(11) .2767(7) .3449(7) .069(4) Uiso ? ? .50000 ? ?
C201 .9700(15) .2255(10) .3597(11) .092(12) Uani ? ? .50000 ? ?
C202 .916(3) .2959(15) .2803(11) .21(2) Uani ? ? .50000 ? ?
C20' .847(2) .3155(13) .3370(14) .139(9) Uiso ? ? .50000 ? ?
N20' .979(2) .3137(8) .3910(8) .154(13) Uani ? ? .50000 ? ?
C201' 1.020(2) .2581(12) .3540(12) .118(8) Uiso ? ? .50000 ? ?
C202' .9914(18) .3539(10) .4477(9) .090(11) Uani ? ? .50000 ? ?
O30 .5700(14) .4713(5) .3389(5) .104(8) Uani ? ? .50000 ? ?
C30 .538(2) .4725(8) .2807(8) .094(11) Uani ? ? .50000 ? ?
N30 .5679(13) .4402(5) .2265(5) .062(7) Uani ? ? .50000 ? ?
C301 .6855(19) .4093(10) .2366(9) .097(12) Uani ? ? .50000 ? ?
C302 .5244(17) .4451(10) .1614(10) .094(6) Uiso ? ? .50000 ? ?
O30' .4346(12) .4397(5) .3172(5) .081(6) Uani ? ? .50000 ? ?
C30' .3859(15) .4219(9) .2564(9) .075(5) Uiso ? ? .50000 ? ?
N30' .4525(17) .4265(10) .2093(10) .129(7) Uiso ? ? .50000 ? ?
C301' .365(3) .4040(16) .1398(16) .176(12) Uiso ? ? .50000 ? ?
C302' .609(3) .4472(17) .2277(17) .186(13) Uiso ? ? .50000 ? ?
O40 .3085(13) .4059(6) .3037(6) .108(8) Uani ? ? .50000 ? ?
C40 .1976(16) .3911(8) .2682(9) .077(9) Uani ? ? .50000 ? ?
N40 .1741(12) .3704(6) .2021(6) .066(7) Uani ? ? .50000 ? ?
C401 .2644(15) .3711(9) .1626(9) .078(5) Uiso ? ? .50000 ? ?
C402 .0599(17) .3543(8) .1658(9) .081(10) Uani ? ? .50000 ? ?
O40' .1290(17) .4033(10) .3254(10) .182(8) Uiso ? ? .50000 ? ?
C40' .030(2) .4099(15) .3013(14) .211(15) Uiso ? ? .50000 ? ?
N40' -.0350(14) .3691(11) .2338(9) .196(11) Uiso ? ? .50000 ? ?
C401' -.159(2) .3751(15) .2161(14) .192(14) Uiso ? ? .50000 ? ?
C402' .005(3) .322(2) .1927(18) .30(2) Uiso ? ? .50000 ? ?
O50 .5574(6) .5930(3) .5228(3) .087(4) Uani ? ? 1.00000 ? ?
C50 .6254(14) .6596(9) .5372(7) .067(9) Uani ? ? .50000 ? ?
N50 .6801(10) .6720(6) .4975(5) .045(5) Uani ? ? .50000 ? ?
C501 .728(2) .7449(12) .5135(12) .117(15) Uani ? ? .50000 ? ?
C502 .706(2) .6280(17) .4379(14) .17(2) Uani ? ? .50000 ? ?
C50' .5873(11) .5913(6) .4740(6) .034(6) Uani ? ? .50000 ? ?
N50' .6553(10) .6380(5) .4786(5) .042(5) Uani ? ? .50000 ? ?
C501' .6789(14) .7012(9) .5422(8) .075(9) Uani ? ? .50000 ? ?
C502' .7057(11) .6447(8) .4310(7) .055(7) Uani ? ? .50000 ? ?
O60 .2779(10) .5237(6) .5277(6) .083(4) Uiso ? ? .50000 ? ?
C60 .1987(14) .5099(8) .5421(8) .063(4) Uiso ? ? .50000 ? ?
N60 .1057(13) .4656(8) .4981(8) .090(5) Uiso ? ? .50000 ? ?
C601 .105(2) .4253(17) .4171(13) .19(2) Uani ? ? .50000 ? ?
C602 .0075(18) .4554(19) .5274(16) .19(2) Uani ? ? .50000 ? ?
O60' .2526(11) .5334(6) .5481(6) .091(4) Uiso ? ? .50000 ? ?
H113 .16677 .13417 .27150 .05100 Uiso ? ? 1.00000 ? ?
H1142a .03024 -.04013 .20510 .10600 Uiso ? ? 1.00000 ? ?
H1142b .14225 -.02894 .18576 .10600 Uiso ? ? 1.00000 ? ?
H1142c .06830 .02738 .20060 .10600 Uiso ? ? 1.00000 ? ?
H1143a .01841 .02311 .32840 .10300 Uiso ? ? 1.00000 ? ?
H1143b .05387 .08863 .31926 .10300 Uiso ? ? 1.00000 ? ?
H1143c .12230 .07337 .38050 .10300 Uiso ? ? 1.00000 ? ?
H1144a .13355 -.06939 .30532 .10000 Uiso ? ? 1.00000 ? ?
H1144b .23986 -.02208 .35827 .10000 Uiso ? ? 1.00000 ? ?
H1144c .24533 -.06198 .28450 .10000 Uiso ? ? 1.00000 ? ?
H115 .38938 .02063 .32910 .04700 Uiso ? ? 1.00000 ? ?
H123 .28409 .17813 .00653 .04500 Uiso ? ? 1.00000 ? ?
H1242a -.01789 .17874 -.05758 .09100 Uiso ? ? 1.00000 ? ?
H1242b .11167 .19892 -.04390 .09100 Uiso ? ? 1.00000 ? ?
H1242c .04724 .23938 .00679 .09100 Uiso ? ? 1.00000 ? ?
H1243a .01074 .06125 -.06520 .08800 Uiso ? ? 1.00000 ? ?
H1243b .09423 .05094 -.00531 .08800 Uiso ? ? 1.00000 ? ?
H1243c .14054 .07997 -.05207 .08800 Uiso ? ? 1.00000 ? ?
H1244a -.09497 .12899 .01274 .10000 Uiso ? ? 1.00000 ? ?
H1244b -.03261 .19027 .07721 .10000 Uiso ? ? 1.00000 ? ?
H1244c -.01510 .11911 .07415 .10000 Uiso ? ? 1.00000 ? ?
H125 .12552 .18863 .15593 .06100 Uiso ? ? 1.00000 ? ?
H133 .76719 .03521 .03826 .04600 Uiso ? ? 1.00000 ? ?
H1342a .64068 .03717 -.17521 .09700 Uiso ? ? 1.00000 ? ?
H1342b .72445 .09066 -.11151 .09700 Uiso ? ? 1.00000 ? ?
H1342c .59652 .09694 -.12896 .09700 Uiso ? ? 1.00000 ? ?
H1343a .70642 -.05227 -.13433 .10500 Uiso ? ? 1.00000 ? ?
H1343b .70761 -.04885 -.06150 .10500 Uiso ? ? 1.00000 ? ?
H1343c .79128 .00141 -.07129 .10500 Uiso ? ? 1.00000 ? ?
H1344a .49894 -.04406 -.15828 .09500 Uiso ? ? 1.00000 ? ?
H1344b .45427 .01522 -.11171 .09500 Uiso ? ? 1.00000 ? ?
H1344c .49778 -.03917 -.08535 .09500 Uiso ? ? 1.00000 ? ?
H135 .52652 .13063 -.03653 .04100 Uiso ? ? 1.00000 ? ?
H143 .64196 -.02977 .30741 .04200 Uiso ? ? 1.00000 ? ?
H1442a .81977 -.16893 .26580 .13200 Uiso ? ? 1.00000 ? ?
H1442b .78755 -.10643 .31581 .13200 Uiso ? ? 1.00000 ? ?
H1442c .88848 -.09935 .28531 .13200 Uiso ? ? 1.00000 ? ?
H1443a .76860 -.18943 .13749 .16800 Uiso ? ? 1.00000 ? ?
H1443b .83879 -.12149 .15226 .16800 Uiso ? ? 1.00000 ? ?
H1443c .71183 -.13755 .11196 .16800 Uiso ? ? 1.00000 ? ?
H1444a .62110 -.19690 .19346 .10800 Uiso ? ? 1.00000 ? ?
H1444b .56256 -.14450 .16974 .10800 Uiso ? ? 1.00000 ? ?
H1444c .59426 -.13443 .24640 .10800 Uiso ? ? 1.00000 ? ?
H145 .81006 -.02333 .16738 .03800 Uiso ? ? 1.00000 ? ?
H213 -.24853 .60399 .21492 .06500 Uiso ? ? 1.00000 ? ?
H2142a -.29580 .67937 .17574 .09600 Uiso ? ? .50000 ? ?
H2142b -.21610 .70001 .13762 .09600 Uiso ? ? .50000 ? ?
H2142c -.34769 .68857 .10715 .09600 Uiso ? ? .50000 ? ?
H2143a -.41329 .51111 .06612 .18000 Uiso ? ? .50000 ? ?
H2143b -.41742 .56779 .13270 .18000 Uiso ? ? .50000 ? ?
H2143c -.47370 .57136 .06223 .18000 Uiso ? ? .50000 ? ?
H2144a -.24167 .58695 .00360 .07500 Uiso ? ? .50000 ? ?
H2144b -.32256 .52606 -.00238 .07500 Uiso ? ? .50000 ? ?
H2144c -.37058 .58697 -.01199 .07500 Uiso ? ? .50000 ? ?
H2142'a -.34620 .66074 .15784 .10400 Uiso ? ? .50000 ? ?
H2142'b -.26204 .69518 .13172 .10400 Uiso ? ? .50000 ? ?
H2142'c -.38758 .67572 .09338 .10400 Uiso ? ? .50000 ? ?
H2143'a -.34771 .52642 .02244 .07300 Uiso ? ? .50000 ? ?
H2143'b -.39992 .54573 .08415 .07300 Uiso ? ? .50000 ? ?
H2143'c -.43269 .57556 .02945 .07300 Uiso ? ? .50000 ? ?
H2144'a -.18312 .65913 .05520 .11500 Uiso ? ? .50000 ? ?
H2144'b -.21860 .58704 .00181 .11500 Uiso ? ? .50000 ? ?
H2144'c -.30542 .63699 .00675 .11500 Uiso ? ? .50000 ? ?
H215 -.11799 .53972 .05185 .05900 Uiso ? ? 1.00000 ? ?
H223 .22187 .78705 .50338 .05700 Uiso ? ? 1.00000 ? ?
H2242a .11397 .86057 .40034 .12000 Uiso ? ? .50000 ? ?
H2242b -.01366 .83368 .36475 .12000 Uiso ? ? .50000 ? ?
H2242c .02324 .90550 .41816 .12000 Uiso ? ? .50000 ? ?
H2243a .02309 .84358 .55296 .10400 Uiso ? ? .50000 ? ?
H2243b .14379 .86782 .55122 .10400 Uiso ? ? .50000 ? ?
H2243c .04874 .91164 .54611 .10400 Uiso ? ? .50000 ? ?
H2244a -.11144 .81137 .37546 .16000 Uiso ? ? .50000 ? ?
H2244b -.14454 .80684 .43887 .16000 Uiso ? ? .50000 ? ?
H2244c -.11417 .87610 .43546 .16000 Uiso ? ? .50000 ? ?
H2242'a .18562 .86826 .44235 .16000 Uiso ? ? .50000 ? ?
H2242'b .08605 .84602 .37675 .16000 Uiso ? ? .50000 ? ?
H2242'c .09104 .91296 .43678 .16000 Uiso ? ? .50000 ? ?
H2243'a .09783 .87176 .56688 .09000 Uiso ? ? .50000 ? ?
H2243'b .18627 .88837 .53163 .09000 Uiso ? ? .50000 ? ?
H2243'c .09283 .93178 .54457 .09000 Uiso ? ? .50000 ? ?
H2244'a -.15150 .81228 .42940 .10500 Uiso ? ? .50000 ? ?
H2244'b -.10348 .82452 .50600 .10500 Uiso ? ? .50000 ? ?
H2244'c -.11399 .88412 .48253 .10500 Uiso ? ? .50000 ? ?
H225 -.09662 .71425 .37291 .06800 Uiso ? ? 1.00000 ? ?
H233 .54091 .76860 .32090 .06000 Uiso ? ? 1.00000 ? ?
H2342a .53686 .90275 .53136 .12300 Uiso ? ? .50000 ? ?
H2342b .65290 .88999 .51589 .12300 Uiso ? ? .50000 ? ?
H2342c .60962 .95574 .52007 .12300 Uiso ? ? .50000 ? ?
H2343a .57912 .87620 .35257 .10200 Uiso ? ? .50000 ? ?
H2343b .45413 .88756 .34824 .10200 Uiso ? ? .50000 ? ?
H2343c .55194 .94493 .39184 .10200 Uiso ? ? .50000 ? ?
H2344a .34692 .88829 .40354 .11900 Uiso ? ? .50000 ? ?
H2344b .37982 .89372 .47888 .11900 Uiso ? ? .50000 ? ?
H2344c .42816 .95108 .45956 .11900 Uiso ? ? .50000 ? ?
H2342'a .59850 .88119 .53486 .05700 Uiso ? ? .50000 ? ?
H2342'b .68764 .86797 .49295 .05700 Uiso ? ? .50000 ? ?
H2342'c .64903 .93793 .51589 .05700 Uiso ? ? .50000 ? ?
H2343'a .65296 .86468 .38332 .09300 Uiso ? ? .50000 ? ?
H2343'b .53731 .87073 .34003 .09300 Uiso ? ? .50000 ? ?
H2343'c .61114 .93325 .39881 .09300 Uiso ? ? .50000 ? ?
H2344'a .36867 .89302 .40466 .12500 Uiso ? ? .50000 ? ?
H2344'b .40134 .89848 .48001 .12500 Uiso ? ? .50000 ? ?
H2344'c .45065 .95454 .46031 .12500 Uiso ? ? .50000 ? ?
H235 .43116 .80101 .49382 .05600 Uiso ? ? 1.00000 ? ?
H243 .13350 .57531 .03379 .05200 Uiso ? ? 1.00000 ? ?
H2442a .30797 .64969 -.05964 .08900 Uiso ? ? 1.00000 ? ?
H2442b .25528 .58802 -.04979 .08900 Uiso ? ? 1.00000 ? ?
H2442c .38321 .61599 -.01686 .08900 Uiso ? ? 1.00000 ? ?
H2443a .36968 .76030 .03717 .10400 Uiso ? ? 1.00000 ? ?
H2443b .44696 .72693 .07943 .10400 Uiso ? ? 1.00000 ? ?
H2443c .35952 .76844 .10949 .10400 Uiso ? ? 1.00000 ? ?
H2444a .16201 .71515 -.01364 .10300 Uiso ? ? 1.00000 ? ?
H2444b .14470 .72103 .05677 .10300 Uiso ? ? 1.00000 ? ?
H2444c .10814 .65345 -.00434 .10300 Uiso ? ? 1.00000 ? ?
H245 .43947 .68341 .15397 .05000 Uiso ? ? 1.00000 ? ?
H10 .32159 .78852 .26753 .22500 Uiso ? ? 1.00000 ? ?
H101a .25365 .71670 .29167 .11900 Uiso ? ? 1.00000 ? ?
H101b .14169 .66732 .25286 .11900 Uiso ? ? 1.00000 ? ?
H101c .14718 .73136 .31948 .11900 Uiso ? ? 1.00000 ? ?
H102a -.00481 .76361 .22367 .24400 Uiso ? ? 1.00000 ? ?
H102b .01038 .69216 .18114 .24400 Uiso ? ? 1.00000 ? ?
H102c .03065 .75499 .15615 .24400 Uiso ? ? 1.00000 ? ?
H20 .80351 .28070 .40121 .42000 Uiso ? ? .50000 ? ?
H201a .94310 .18700 .31914 .15100 Uiso ? ? .50000 ? ?
H201b .95111 .22051 .39624 .15100 Uiso ? ? .50000 ? ?
H201c 1.05206 .23556 .36829 .15100 Uiso ? ? .50000 ? ?
H202a .97521 .26205 .26040 .18000 Uiso ? ? .50000 ? ?
H202b .95330 .33462 .29232 .18000 Uiso ? ? .50000 ? ?
H202c .85240 .27839 .25056 .18000 Uiso ? ? .50000 ? ?
H20' .83726 .28625 .28325 .42000 Uiso ? ? .50000 ? ?
H201'a 1.02548 .25518 .31447 .20100 Uiso ? ? .50000 ? ?
H201'b 1.08639 .24468 .38077 .20100 Uiso ? ? .50000 ? ?
H201'c .95912 .21588 .34616 .20100 Uiso ? ? .50000 ? ?
H202'a 1.00371 .34401 .49002 .12900 Uiso ? ? .50000 ? ?
H202'b .95699 .39394 .45774 .12900 Uiso ? ? .50000 ? ?
H202'c 1.06952 .36946 .44810 .12900 Uiso ? ? .50000 ? ?
H30 .48906 .50275 .27208 .11500 Uiso ? ? .50000 ? ?
H301a .73304 .43731 .28017 .13900 Uiso ? ? .50000 ? ?
H301b .66224 .36729 .23844 .13900 Uiso ? ? .50000 ? ?
H301c .73373 .40106 .20310 .13900 Uiso ? ? .50000 ? ?
H302a .46009 .46833 .15299 .18600 Uiso ? ? .50000 ? ?
H302b .58390 .47094 .15147 .18600 Uiso ? ? .50000 ? ?
H302c .50602 .40322 .12690 .18600 Uiso ? ? .50000 ? ?
H30' .30583 .40774 .23924 .11700 Uiso ? ? .50000 ? ?
H301'a .37257 .36834 .10330 .38900 Uiso ? ? .50000 ? ?
H301'b .29488 .39320 .14872 .38900 Uiso ? ? .50000 ? ?
H301'c .36181 .44144 .12689 .38900 Uiso ? ? .50000 ? ?
H302'a .63493 .48338 .24053 .40800 Uiso ? ? .50000 ? ?
H302'b .62159 .42170 .17443 .40800 Uiso ? ? .50000 ? ?
H302'c .65541 .41426 .24555 .40800 Uiso ? ? .50000 ? ?
H40 .13562 .39387 .29136 .11300 Uiso ? ? .50000 ? ?
H401a .29352 .33004 .16632 .11600 Uiso ? ? .50000 ? ?
H401b .31980 .40691 .20188 .11600 Uiso ? ? .50000 ? ?
H401c .25105 .37469 .12459 .11600 Uiso ? ? .50000 ? ?
H402a .05379 .33709 .11764 .10100 Uiso ? ? .50000 ? ?
H402b .02749 .39576 .17511 .10100 Uiso ? ? .50000 ? ?
H402c .01424 .32414 .17616 .10000 Uiso ? ? .50000 ? ?
H40' -.01906 .43854 .28235 .39200 Uiso ? ? .50000 ? ?
H401'a -.20271 .37036 .24335 .41300 Uiso ? ? .50000 ? ?
H401'b -.20790 .34062 .16636 .41300 Uiso ? ? .50000 ? ?
H401'c -.15805 .40810 .20376 .41300 Uiso ? ? .50000 ? ?
H402'a -.00696 .27264 .16039 .44400 Uiso ? ? .50000 ? ?
H402'b .06029 .33688 .18829 .44400 Uiso ? ? .50000 ? ?
H402'c .02643 .30067 .23311 .44400 Uiso ? ? .50000 ? ?
H50 .63975 .70172 .58124 .09800 Uiso ? ? .50000 ? ?
H501a .71615 .77363 .55942 .15000 Uiso ? ? .50000 ? ?
H501b .69033 .76435 .48277 .15000 Uiso ? ? .50000 ? ?
H501c .80843 .75479 .52001 .15000 Uiso ? ? .50000 ? ?
H502a .68320 .58059 .43159 .10800 Uiso ? ? .50000 ? ?
H502b .65300 .63020 .39559 .10800 Uiso ? ? .50000 ? ?
H502c .77789 .63256 .43356 .10800 Uiso ? ? .50000 ? ?
H50' .56277 .55335 .43108 .06900 Uiso ? ? .50000 ? ?
H501'a .65302 .70724 .58076 .10800 Uiso ? ? .50000 ? ?
H501'b .75906 .72212 .55872 .10800 Uiso ? ? .50000 ? ?
H501'c .64380 .73994 .52770 .10800 Uiso ? ? .50000 ? ?
H502'a .66620 .62540 .38632 .07200 Uiso ? ? .50000 ? ?
H502'b .72034 .69605 .43882 .07200 Uiso ? ? .50000 ? ?
H502'c .78444 .63594 .43703 .07200 Uiso ? ? .50000 ? ?
H60 .23105 .55081 .59414 .07100 Uiso ? ? .50000 ? ?
H601a .17258 .44583 .41494 .22500 Uiso ? ? .50000 ? ?
H601b .04122 .43902 .39378 .22500 Uiso ? ? .50000 ? ?
H601c .09326 .37929 .40754 .22500 Uiso ? ? .50000 ? ?
H602a .01739 .47868 .57423 .30300 Uiso ? ? .50000 ? ?
H602b -.02457 .40969 .51567 .30300 Uiso ? ? .50000 ? ?
H602c -.05888 .47448 .50795 .30300 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 ? 0 193 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 267 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 11 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 28 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Rb ? 0 4 -1.044 2.973 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 16 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
Rb2 Rb1 O111 . . . 144.50(11) ?
Rb2 Rb1 O121 . . . 118.53(11) ?
Rb2 Rb1 O20 . . . 130.25(18) ?
Rb2 Rb1 O30 . . . 50.2(3) ?
Rb2 Rb1 O30' . . . 36.8(2) ?
Rb2 Rb1 Rb2 . . '2 666' 58.35(3) ?
Rb2 Rb1 O50 . . '2 666' 47.84(14) ?
Rb2 Rb1 O60 . . '2 666' 69.7(2) ?
Rb2 Rb1 O60' . . '2 666' 77.2(3) ?
O111 Rb1 O121 . . . 61.13(15) ?
O111 Rb1 O20 . . . 85.1(2) ?
O111 Rb1 O30 . . . 154.1(2) ?
O111 Rb1 O30' . . . 135.6(2) ?
O111 Rb1 Rb2 . . '2 666' 119.55(10) ?
O111 Rb1 O50 . . '2 666' 107.22(17) ?
O111 Rb1 O60 . . '2 666' 135.6(3) ?
O111 Rb1 O60' . . '2 666' 132.3(3) ?
O121 Rb1 O20 . . . 83.8(2) ?
O121 Rb1 O30 . . . 93.5(2) ?
O121 Rb1 O30' . . . 83.7(2) ?
O121 Rb1 Rb2 . . '2 666' 175.96(11) ?
O121 Rb1 O50 . . '2 666' 140.49(15) ?
O121 Rb1 O60 . . '2 666' 141.3(3) ?
O121 Rb1 O60' . . '2 666' 131.1(3) ?
O20 Rb1 O30 . . . 87.5(4) ?
O20 Rb1 O30' . . . 119.3(4) ?
O20 Rb1 Rb2 . . '2 666' 100.2(2) ?
O20 Rb1 O50 . . '2 666' 134.9(2) ?
O20 Rb1 O60 . . '2 666' 67.1(3) ?
O20 Rb1 O60' . . '2 666' 57.1(3) ?
O30 Rb1 O30' . . . 34.7(4) ?
O30 Rb1 Rb2 . . '2 666' 86.1(2) ?
O30 Rb1 O50 . . '2 666' 95.5(3) ?
O30 Rb1 O60 . . '2 666' 61.7(3) ?
O30 Rb1 O60' . . '2 666' 60.0(4) ?
O30' Rb1 Rb2 . . '2 666' 93.7(2) ?
O30' Rb1 O50 . . '2 666' 82.2(3) ?
O30' Rb1 O60 . . '2 666' 88.8(3) ?
O30' Rb1 O60' . . '2 666' 90.9(4) ?
Rb2 Rb1 O50 '2 666' . '2 666' 35.71(11) ?
Rb2 Rb1 O60 '2 666' . '2 666' 41.4(3) ?
Rb2 Rb1 O60' '2 666' . '2 666' 51.9(3) ?
O50 Rb1 O60 '2 666' . '2 666' 75.0(3) ?
O50 Rb1 O60' '2 666' . '2 666' 85.9(3) ?
O60 Rb1 O60' '2 666' . '2 666' 10.9(4) ?
Rb1 Rb2 Rb3 . . . 105.04(12) ?
Rb1 Rb2 O231 . . . 115.59(12) ?
Rb1 Rb2 S23 . . . 162.40(6) ?
Rb1 Rb2 O30 . . . 42.4(2) ?
Rb1 Rb2 O30' . . . 40.5(3) ?
Rb1 Rb2 O40 . . . 55.0(3) ?
Rb1 Rb2 O50 . . . 96.34(16) ?
Rb1 Rb2 C50' . . . 88.0(3) ?
Rb1 Rb2 O60 . . . 114.7(3) ?
Rb1 Rb2 H50' . . . 72.25(5) ?
Rb1 Rb2 Rb1 . . '2 666' 121.65(4) ?
Rb1 Rb2 Rb2 . . '2 666' 63.54(3) ?
Rb1 Rb2 O50 . . '2 666' 45.99(13) ?
Rb3 Rb2 O231 . . . 110.96(17) ?
Rb3 Rb2 S23 . . . 92.40(13) ?
Rb3 Rb2 O30 . . . 135.4(2) ?
Rb3 Rb2 O30' . . . 104.7(3) ?
Rb3 Rb2 O40 . . . 70.3(4) ?
Rb3 Rb2 O50 . . . 133.7(2) ?
Rb3 Rb2 C50' . . . 159.2(3) ?
Rb3 Rb2 O60 . . . 49.0(2) ?
Rb3 Rb2 H50' . . . 176.61(16) ?
Rb3 Rb2 Rb1 . . '2 666' 92.59(11) ?
Rb3 Rb2 Rb2 . . '2 666' 107.84(13) ?
Rb3 Rb2 O50 . . '2 666' 80.10(18) ?
O231 Rb2 S23 . . . 58.26(11) ?
O231 Rb2 O30 . . . 75.4(3) ?
O231 Rb2 O30' . . . 79.0(3) ?
O231 Rb2 O40 . . . 90.1(3) ?
O231 Rb2 O50 . . . 95.18(19) ?
O231 Rb2 C50' . . . 76.3(3) ?
O231 Rb2 O60 . . . 129.4(3) ?
O231 Rb2 H50' . . . 72.27(12) ?
O231 Rb2 Rb1 . . '2 666' 108.21(9) ?
O231 Rb2 Rb2 . . '2 666' 139.42(11) ?
O231 Rb2 O50 . . '2 666' 161.49(18) ?
S23 Rb2 O30 . . . 124.0(2) ?
S23 Rb2 O30' . . . 137.2(3) ?
S23 Rb2 O40 . . . 136.4(3) ?
S23 Rb2 O50 . . . 69.19(16) ?
S23 Rb2 C50' . . . 74.6(3) ?
S23 Rb2 O60 . . . 75.0(3) ?
S23 Rb2 H50' . . . 90.23(6) ?
S23 Rb2 Rb1 . . '2 666' 53.79(4) ?
S23 Rb2 Rb2 . . '2 666' 109.24(4) ?
S23 Rb2 O50 . . '2 666' 138.24(12) ?
O30 Rb2 O30' . . . 31.2(3) ?
O30 Rb2 O40 . . . 65.5(4) ?
O30 Rb2 O50 . . . 87.0(3) ?
O30 Rb2 C50' . . . 64.7(3) ?
O30 Rb2 O60 . . . 154.4(4) ?
O30 Rb2 H50' . . . 43.7(2) ?
O30 Rb2 Rb1 . . '2 666' 128.6(2) ?
O30 Rb2 Rb2 . . '2 666' 85.4(2) ?
O30 Rb2 O50 . . '2 666' 86.3(3) ?
O30' Rb2 O40 . . . 34.4(5) ?
O30' Rb2 O50 . . . 117.8(3) ?
O30' Rb2 C50' . . . 95.8(4) ?
O30' Rb2 O60 . . . 144.2(4) ?
O30' Rb2 H50' . . . 74.7(3) ?
O30' Rb2 Rb1 . . '2 666' 157.7(3) ?
O30' Rb2 Rb2 . . '2 666' 102.4(3) ?
O30' Rb2 O50 . . '2 666' 83.9(3) ?
O40 Rb2 O50 . . . 149.7(4) ?
O40 Rb2 C50' . . . 130.2(4) ?
O40 Rb2 O60 . . . 114.5(4) ?
O40 Rb2 H50' . . . 109.1(4) ?
O40 Rb2 Rb1 . . '2 666' 158.8(3) ?
O40 Rb2 Rb2 . . '2 666' 114.1(3) ?
O40 Rb2 O50 . . '2 666' 79.5(3) ?
O50 Rb2 C50' . . . 26.4(3) ?
O50 Rb2 O60 . . . 84.7(3) ?
O50 Rb2 H50' . . . 45.72(16) ?
O50 Rb2 Rb1 . . '2 666' 41.88(15) ?
O50 Rb2 Rb2 . . '2 666' 47.71(16) ?
O50 Rb2 O50 . . '2 666' 86.56(19) ?
C50' Rb2 O60 . . . 110.9(3) ?
C50' Rb2 H50' . . . 21.1(3) ?
C50' Rb2 Rb1 . . '2 666' 66.6(3) ?
C50' Rb2 Rb2 . . '2 666' 63.1(3) ?
C50' Rb2 O50 . . '2 666' 98.6(3) ?
O60 Rb2 H50' . . . 129.9(2) ?
O60 Rb2 Rb1 . . '2 666' 45.4(2) ?
O60 Rb2 Rb2 . . '2 666' 71.2(3) ?
O60 Rb2 O50 . . '2 666' 69.1(3) ?
H50' Rb2 Rb1 . . '2 666' 87.24(4) ?
H50' Rb2 Rb2 . . '2 666' 69.23(5) ?
H50' Rb2 O50 . . '2 666' 96.52(14) ?
Rb1 Rb2 Rb2 '2 666' . '2 666' 58.11(3) ?
Rb1 Rb2 O50 '2 666' . '2 666' 85.33(10) ?
Rb2 Rb2 O50 '2 666' . '2 666' 38.86(10) ?
Rb2 Rb3 O221 . . . 112.15(18) ?
Rb2 Rb3 O231 . . . 51.52(15) ?
Rb2 Rb3 O30' . . . 55.8(2) ?
Rb2 Rb3 O40 . . . 88.1(4) ?
Rb2 Rb3 O40' . . . 138.9(5) ?
Rb2 Rb3 O60 . . . 111.7(3) ?
Rb2 Rb3 C60 . . . 127.7(3) ?
Rb2 Rb3 C601 . . . 169.1(7) ?
Rb2 Rb3 O60' . . . 114.9(2) ?
Rb2 Rb3 H601a . . . 167.67(15) ?
Rb2 Rb3 O50 . . '2 666' 80.68(18) ?
O221 Rb3 O231 . . . 63.43(16) ?
O221 Rb3 O30' . . . 113.0(3) ?
O221 Rb3 O40 . . . 101.9(3) ?
O221 Rb3 O40' . . . 74.8(5) ?
O221 Rb3 O60 . . . 94.5(3) ?
O221 Rb3 C60 . . . 87.4(3) ?
O221 Rb3 C601 . . . 78.7(7) ?
O221 Rb3 O60' . . . 89.6(3) ?
O221 Rb3 H601a . . . 79.79(12) ?
O221 Rb3 O50 . . '2 666' 166.5(2) ?
O231 Rb3 O30' . . . 65.0(3) ?
O231 Rb3 O40 . . . 82.8(3) ?
O231 Rb3 O40' . . . 108.2(5) ?
O231 Rb3 O60 . . . 130.0(3) ?
O231 Rb3 C60 . . . 137.1(3) ?
O231 Rb3 C601 . . . 138.1(7) ?
O231 Rb3 O60' . . . 128.4(3) ?
O231 Rb3 H601a . . . 138.16(10) ?
O231 Rb3 O50 . . '2 666' 130.08(17) ?
O30' Rb3 O40 . . . 32.4(4) ?
O30' Rb3 O40' . . . 83.7(5) ?
O30' Rb3 O60 . . . 152.3(4) ?
O30' Rb3 C60 . . . 157.0(4) ?
O30' Rb3 C601 . . . 120.1(6) ?
O30' Rb3 O60' . . . 157.3(4) ?
O30' Rb3 H601a . . . 117.7(2) ?
O30' Rb3 O50 . . '2 666' 77.3(3) ?
O40 Rb3 O40' . . . 51.5(6) ?
O40 Rb3 O60 . . . 147.3(5) ?
O40 Rb3 C60 . . . 136.5(4) ?
O40 Rb3 C601 . . . 88.6(6) ?
O40 Rb3 O60' . . . 148.3(4) ?
O40 Rb3 H601a . . . 86.3(3) ?
O40 Rb3 O50 . . '2 666' 82.1(3) ?
O40' Rb3 O60 . . . 107.9(6) ?
O40' Rb3 C60 . . . 92.1(5) ?
O40' Rb3 C601 . . . 40.9(7) ?
O40' Rb3 O60' . . . 105.3(5) ?
O40' Rb3 H601a . . . 39.0(5) ?
O40' Rb3 O50 . . '2 666' 98.5(5) ?
O60 Rb3 C60 . . . 16.0(4) ?
O60 Rb3 C601 . . . 67.0(6) ?
O60 Rb3 O60' . . . 5.0(4) ?
O60 Rb3 H601a . . . 68.9(3) ?
O60 Rb3 O50 . . '2 666' 76.1(4) ?
C60 Rb3 C601 . . . 51.3(6) ?
C60 Rb3 O60' . . . 13.3(3) ?
C60 Rb3 H601a . . . 53.3(2) ?
C60 Rb3 O50 . . '2 666' 81.0(4) ?
C601 Rb3 O60' . . . 64.6(5) ?
C601 Rb3 H601a . . . 2.4(6) ?
C601 Rb3 O50 . . '2 666' 88.6(7) ?
O60' Rb3 H601a . . . 66.6(2) ?
O60' Rb3 O50 . . '2 666' 80.7(3) ?
H601a Rb3 O50 . . '2 666' 87.68(14) ?
Rb1 O111 C111 . . . 133.5(4) ?
O111 C111 C112 . . . 120.1(7) ?
O111 C111 C116 . . . 122.4(6) ?
C112 C111 C116 . . . 117.5(7) ?
C111 C112 C113 . . . 119.4(7) ?
C111 C112 S12 . . . 121.3(6) ?
C113 C112 S12 . . . 119.3(6) ?
C112 C113 C114 . . . 123.5(7) ?
C112 C113 H113 . . . 118.7(8) ?
C114 C113 H113 . . . 117.8(7) ?
C113 C114 C1141 . . . 120.4(6) ?
C113 C114 C115 . . . 116.8(7) ?
C1141 C114 C115 . . . 122.8(7) ?
C114 C1141 C1142 . . . 108.8(7) ?
C114 C1141 C1143 . . . 109.7(6) ?
C114 C1141 C1144 . . . 112.5(6) ?
C1142 C1141 C1143 . . . 108.8(6) ?
C1142 C1141 C1144 . . . 108.5(6) ?
C1143 C1141 C1144 . . . 108.6(8) ?
C1141 C1142 H1142a . . . 113.5(9) ?
C1141 C1142 H1142b . . . 110.7(7) ?
C1141 C1142 H1142c . . . 109.1(7) ?
H1142a C1142 H1142b . . . 109.9(8) ?
H1142a C1142 H1142c . . . 108.3(8) ?
H1142b C1142 H1142c . . . 105.0(9) ?
C1141 C1143 H1143a . . . 110.9(7) ?
C1141 C1143 H1143b . . . 111.1(9) ?
C1141 C1143 H1143c . . . 110.5(8) ?
H1143a C1143 H1143b . . . 108.6(9) ?
H1143a C1143 H1143c . . . 107.3(10) ?
H1143b C1143 H1143c . . . 108.4(8) ?
C1141 C1144 H1144a . . . 112.8(8) ?
C1141 C1144 H1144b . . . 111.2(7) ?
C1141 C1144 H1144c . . . 111.3(9) ?
H1144a C1144 H1144b . . . 107.7(10) ?
H1144a C1144 H1144c . . . 107.6(8) ?
H1144b C1144 H1144c . . . 106.0(8) ?
C114 C115 C116 . . . 121.7(7) ?
C114 C115 H115 . . . 119.4(7) ?
C116 C115 H115 . . . 118.9(7) ?
C111 C116 C115 . . . 121.1(6) ?
C111 C116 S11 . . . 118.8(5) ?
C115 C116 S11 . . . 119.7(6) ?
C116 S11 C142 . . . 105.3(3) ?
Rb1 O121 C121 . . . 133.6(4) ?
O121 C121 C122 . . . 120.9(7) ?
O121 C121 C126 . . . 121.8(6) ?
C122 C121 C126 . . . 117.3(6) ?
C121 C122 C123 . . . 120.1(7) ?
C121 C122 S13 . . . 120.0(5) ?
C123 C122 S13 . . . 119.5(5) ?
C122 C123 C124 . . . 123.1(6) ?
C122 C123 H123 . . . 118.2(7) ?
C124 C123 H123 . . . 118.7(6) ?
C123 C124 C1241 . . . 120.2(6) ?
C123 C124 C125 . . . 116.1(5) ?
C1241 C124 C125 . . . 123.8(7) ?
C124 C1241 C1242 . . . 110.2(6) ?
C124 C1241 C1243 . . . 110.9(6) ?
C124 C1241 C1244 . . . 111.9(6) ?
C1242 C1241 C1243 . . . 108.7(6) ?
C1242 C1241 C1244 . . . 106.8(7) ?
C1243 C1241 C1244 . . . 108.2(7) ?
C1241 C1242 H1242a . . . 111.9(8) ?
C1241 C1242 H1242b . . . 110.2(8) ?
C1241 C1242 H1242c . . . 107.8(7) ?
H1242a C1242 H1242b . . . 111.8(8) ?
H1242a C1242 H1242c . . . 108.7(9) ?
H1242b C1242 H1242c . . . 106.4(8) ?
C1241 C1243 H1243a . . . 112.2(8) ?
C1241 C1243 H1243b . . . 110.7(7) ?
C1241 C1243 H1243c . . . 111.3(7) ?
H1243a C1243 H1243b . . . 107.7(8) ?
H1243a C1243 H1243c . . . 108.2(7) ?
H1243b C1243 H1243c . . . 106.5(8) ?
C1241 C1244 H1244a . . . 110.6(7) ?
C1241 C1244 H1244b . . . 110.3(8) ?
C1241 C1244 H1244c . . . 109.5(8) ?
H1244a C1244 H1244b . . . 109.5(9) ?
H1244a C1244 H1244c . . . 108.5(9) ?
H1244b C1244 H1244c . . . 108.3(8) ?
C124 C125 C126 . . . 121.5(7) ?
C124 C125 H125 . . . 117.9(6) ?
C126 C125 H125 . . . 120.6(7) ?
C121 C126 C125 . . . 121.8(6) ?
C121 C126 S12 . . . 120.2(4) ?
C125 C126 S12 . . . 117.9(6) ?
C112 S12 C126 . . . 101.6(3) ?
O131 C131 C132 . . . 121.8(6) ?
O131 C131 C136 . . . 120.7(6) ?
C132 C131 C136 . . . 117.5(5) ?
C131 C132 C133 . . . 120.2(6) ?
C131 C132 S14 . . . 121.1(4) ?
C133 C132 S14 . . . 118.5(5) ?
C132 C133 C134 . . . 123.0(6) ?
C132 C133 H133 . . . 118.9(6) ?
C134 C133 H133 . . . 118.1(5) ?
C133 C134 C1341 . . . 124.4(6) ?
C133 C134 C135 . . . 116.3(5) ?
C1341 C134 C135 . . . 119.3(6) ?
C134 C1341 C1342 . . . 109.6(5) ?
C134 C1341 C1343 . . . 111.7(5) ?
C134 C1341 C1344 . . . 109.7(6) ?
C1342 C1341 C1343 . . . 107.2(7) ?
C1342 C1341 C1344 . . . 109.6(6) ?
C1343 C1341 C1344 . . . 109.0(6) ?
C1341 C1342 H1342a . . . 110.9(7) ?
C1341 C1342 H1342b . . . 110.0(7) ?
C1341 C1342 H1342c . . . 111.5(8) ?
H1342a C1342 H1342b . . . 107.8(9) ?
H1342a C1342 H1342c . . . 108.0(8) ?
H1342b C1342 H1342c . . . 108.6(8) ?
C1341 C1343 H1343a . . . 111.4(7) ?
C1341 C1343 H1343b . . . 110.4(8) ?
C1341 C1343 H1343c . . . 111.0(7) ?
H1343a C1343 H1343b . . . 106.7(8) ?
H1343a C1343 H1343c . . . 109.5(9) ?
H1343b C1343 H1343c . . . 107.8(8) ?
C1341 C1344 H1344a . . . 113.6(8) ?
C1341 C1344 H1344b . . . 111.8(7) ?
C1341 C1344 H1344c . . . 111.1(7) ?
H1344a C1344 H1344b . . . 108.1(8) ?
H1344a C1344 H1344c . . . 106.9(8) ?
H1344b C1344 H1344c . . . 104.8(9) ?
C134 C135 C136 . . . 122.4(6) ?
C134 C135 H135 . . . 119.1(5) ?
C136 C135 H135 . . . 118.5(7) ?
C131 C136 C135 . . . 120.5(6) ?
C131 C136 S13 . . . 121.1(4) ?
C135 C136 S13 . . . 118.0(5) ?
C122 S13 C136 . . . 104.9(4) ?
O141 C141 C142 . . . 121.4(6) ?
O141 C141 C146 . . . 122.6(7) ?
C142 C141 C146 . . . 116.0(6) ?
S11 C142 C141 . . . 121.1(5) ?
S11 C142 C143 . . . 117.4(6) ?
C141 C142 C143 . . . 121.3(6) ?
C142 C143 C144 . . . 122.5(7) ?
C142 C143 H143 . . . 119.0(6) ?
C144 C143 H143 . . . 118.5(6) ?
C143 C144 C1441 . . . 121.1(7) ?
C143 C144 C145 . . . 115.9(6) ?
C1441 C144 C145 . . . 123.0(6) ?
C144 C1441 C1442 . . . 108.7(5) ?
C144 C1441 C1443 . . . 112.6(7) ?
C144 C1441 C1444 . . . 110.5(6) ?
C1442 C1441 C1443 . . . 109.6(8) ?
C1442 C1441 C1444 . . . 107.5(8) ?
C1443 C1441 C1444 . . . 107.8(7) ?
C1441 C1442 H1442a . . . 112.0(7) ?
C1441 C1442 H1442b . . . 109.3(9) ?
C1441 C1442 H1442c . . . 114.3(11) ?
H1442a C1442 H1442b . . . 103.3(11) ?
H1442a C1442 H1442c . . . 110.1(11) ?
H1442b C1442 H1442c . . . 107.1(8) ?
C1441 C1443 H1443a . . . 113.5(12) ?
C1441 C1443 H1443b . . . 113.6(7) ?
C1441 C1443 H1443c . . . 109.3(11) ?
H1443a C1443 H1443b . . . 110.3(14) ?
H1443a C1443 H1443c . . . 104.1(8) ?
H1443b C1443 H1443c . . . 105.3(12) ?
C1441 C1444 H1444a . . . 111.1(9) ?
C1441 C1444 H1444b . . . 110.1(9) ?
C1441 C1444 H1444c . . . 110.5(6) ?
H1444a C1444 H1444b . . . 108.1(7) ?
H1444a C1444 H1444c . . . 109.0(11) ?
H1444b C1444 H1444c . . . 108.1(10) ?
C144 C145 C146 . . . 122.7(6) ?
C144 C145 H145 . . . 117.8(6) ?
C146 C145 H145 . . . 119.4(7) ?
C141 C146 C145 . . . 121.5(7) ?
C141 C146 S14 . . . 120.4(5) ?
C145 C146 S14 . . . 118.1(5) ?
C132 S14 C146 . . . 105.0(3) ?
O211 C211 C212 . . . 122.5(6) ?
O211 C211 C216 . . . 122.6(7) ?
C212 C211 C216 . . . 114.8(6) ?
C211 C212 C213 . . . 122.1(7) ?
C211 C212 S22 . . . 120.0(6) ?
C213 C212 S22 . . . 117.6(6) ?
C212 C213 C214 . . . 122.3(7) ?
C212 C213 H213 . . . 120.2(7) ?
C214 C213 H213 . . . 117.5(7) ?
C213 C214 C2141 . . . 120.8(7) ?
C213 C214 C215 . . . 115.7(7) ?
C2141 C214 C215 . . . 123.4(7) ?
C214 C2141 C2142 . . . 103.3(8) ?
C214 C2141 C2143 . . . 107.4(8) ?
C214 C2141 C2144 . . . 115.5(9) ?
C214 C2141 C2142' . . . 118.9(9) ?
C214 C2141 C2143' . . . 114(3) ?
C214 C2141 C2144' . . . 106.8(12) ?
C2142 C2141 C2143 . . . 106.8(10) ?
C2142 C2141 C2144 . . . 125.0(12) ?
C2142 C2141 C2142' . . . 18.8(9) ?
C2142 C2141 C2143' . . . 120(3) ?
C2142 C2141 C2144' . . . 89.4(13) ?
C2143 C2141 C2144 . . . 97.3(8) ?
C2143 C2141 C2142' . . . 91.2(10) ?
C2143 C2141 C2143' . . . 19(3) ?
C2143 C2141 C2144' . . . 137.2(10) ?
C2144 C2141 C2142' . . . 119.0(12) ?
C2144 C2141 C2143' . . . 78(3) ?
C2144 C2141 C2144' . . . 44.1(10) ?
C2142' C2141 C2143' . . . 102(3) ?
C2142' C2141 C2144' . . . 94.3(14) ?
C2143' C2141 C2144' . . . 119(3) ?
C2141 C2142 C2142' . . . 64(3) ?
C2141 C2142 H2142a . . . 110.5(17) ?
C2141 C2142 H2142b . . . 110.7(15) ?
C2141 C2142 H2142c . . . 103.6(11) ?
C2141 C2142 H2142'a . . . 90.2(12) ?
C2141 C2142 H2142'b . . . 127(3) ?
C2141 C2142 H2142'c . . . 89.8(8) ?
C2142' C2142 H2142a . . . 96(4) ?
C2142' C2142 H2142b . . . 154(4) ?
C2142' C2142 H2142c . . . 50(3) ?
C2142' C2142 H2142'a . . . 59(3) ?
C2142' C2142 H2142'b . . . 133(5) ?
C2142' C2142 H2142'c . . . 33(3) ?
H2142a C2142 H2142b . . . 109.5(14) ?
H2142a C2142 H2142c . . . 111.0(19) ?
H2142a C2142 H2142'a . . . 36.9(8) ?
H2142a C2142 H2142'b . . . 115(2) ?
H2142a C2142 H2142'c . . . 107.2(16) ?
H2142b C2142 H2142c . . . 111(2) ?
H2142b C2142 H2142'a . . . 146.4(17) ?
H2142b C2142 H2142'b . . . 27.3(11) ?
H2142b C2142 H2142'c . . . 127(2) ?
H2142c C2142 H2142'a . . . 87.4(14) ?
H2142c C2142 H2142'b . . . 85(2) ?
H2142c C2142 H2142'c . . . 17.3(4) ?
H2142'a C2142 H2142'b . . . 143(3) ?
H2142'a C2142 H2142'c . . . 76.8(10) ?
H2142'b C2142 H2142'c . . . 102(2) ?
C2141 C2143 C2143' . . . 38(4) ?
C2141 C2143 H2143a . . . 108.1(11) ?
C2141 C2143 H2143b . . . 110.1(9) ?
C2141 C2143 H2143c . . . 106.5(12) ?
C2141 C2143 H2143'b . . . 82(2) ?
C2141 C2143 H2143'c . . . 70.0(7) ?
C2143' C2143 H2143a . . . 84(5) ?
C2143' C2143 H2143b . . . 147(4) ?
C2143' C2143 H2143c . . . 89(5) ?
C2143' C2143 H2143'b . . . 71(6) ?
C2143' C2143 H2143'c . . . 45(5) ?
H2143a C2143 H2143b . . . 109.4(15) ?
H2143a C2143 H2143c . . . 110.2(10) ?
H2143a C2143 H2143'b . . . 30.3(14) ?
H2143a C2143 H2143'c . . . 99.3(9) ?
H2143b C2143 H2143c . . . 112.4(14) ?
H2143b C2143 H2143'b . . . 106(3) ?
H2143b C2143 H2143'c . . . 149.0(13) ?
H2143c C2143 H2143'b . . . 134(2) ?
H2143c C2143 H2143'c . . . 43.9(6) ?
H2143'b C2143 H2143'c . . . 105(3) ?
C2141 C2144 C2143' . . . 45.2(16) ?
C2141 C2144 C2144' . . . 75.8(16) ?
C2141 C2144 H2144a . . . 108.3(10) ?
C2141 C2144 H2144b . . . 107.5(14) ?
C2141 C2144 H2144c . . . 114.9(13) ?
C2141 C2144 H2143'a . . . 77.7(10) ?
C2141 C2144 H2144'b . . . 107.6(9) ?
C2141 C2144 H2144'c . . . 95.2(8) ?
C2143' C2144 C2144' . . . 118(2) ?
C2143' C2144 H2144a . . . 152(2) ?
C2143' C2144 H2144b . . . 78(2) ?
C2143' C2144 H2144c . . . 94(2) ?
C2143' C2144 H2143'a . . . 43.6(19) ?
C2143' C2144 H2144'b . . . 150(2) ?
C2143' C2144 H2144'c . . . 117(2) ?
C2144' C2144 H2144a . . . 43.6(15) ?
C2144' C2144 H2144b . . . 149(2) ?
C2144' C2144 H2144c . . . 98(2) ?
C2144' C2144 H2143'a . . . 150(2) ?
C2144' C2144 H2144'b . . . 46.6(15) ?
C2144' C2144 H2144'c . . . 41.9(15) ?
H2144a C2144 H2144b . . . 109.9(14) ?
H2144a C2144 H2144c . . . 108.4(17) ?
H2144a C2144 H2143'a . . . 137.1(15) ?
H2144a C2144 H2144'b . . . 4.8(2) ?
H2144a C2144 H2144'c . . . 66.6(9) ?
H2144b C2144 H2144c . . . 107.7(11) ?
H2144b C2144 H2143'a . . . 34.3(6) ?
H2144b C2144 H2144'b . . . 105.9(12) ?
H2144b C2144 H2144'c . . . 156.7(13) ?
H2144c C2144 H2143'a . . . 106.5(12) ?
H2144c C2144 H2144'b . . . 112.7(15) ?
H2144c C2144 H2144'c . . . 55.7(8) ?
H2143'a C2144 H2144'b . . . 132.4(13) ?
H2143'a C2144 H2144'c . . . 156.3(13) ?
H2144'b C2144 H2144'c . . . 71.3(8) ?
C2141 C2142' C2142 . . . 97(3) ?
C2141 C2142' H2142a . . . 110.5(16) ?
C2141 C2142' H2142b . . . 95.2(12) ?
C2141 C2142' H2142c . . . 136(2) ?
C2141 C2142' H2142'a . . . 106.4(18) ?
C2141 C2142' H2142'b . . . 106.9(16) ?
C2141 C2142' H2142'c . . . 119.0(13) ?
C2142 C2142' H2142a . . . 57(3) ?
C2142 C2142' H2142b . . . 17(3) ?
C2142 C2142' H2142c . . . 97(4) ?
C2142 C2142' H2142'a . . . 93(3) ?
C2142 C2142' H2142'b . . . 23(3) ?
C2142 C2142' H2142'c . . . 130(4) ?
H2142a C2142' H2142b . . . 73.8(8) ?
H2142a C2142' H2142c . . . 112.6(17) ?
H2142a C2142' H2142'a . . . 36.2(6) ?
H2142a C2142' H2142'b . . . 74.3(10) ?
H2142a C2142' H2142'c . . . 126.4(18) ?
H2142b C2142' H2142c . . . 86.6(16) ?
H2142b C2142' H2142'a . . . 110.0(12) ?
H2142b C2142' H2142'b . . . 12.5(4) ?
H2142b C2142' H2142'c . . . 118.3(19) ?
H2142c C2142' H2142'a . . . 115(2) ?
H2142c C2142' H2142'b . . . 75.3(17) ?
H2142c C2142' H2142'c . . . 32.7(8) ?
H2142'a C2142' H2142'b . . . 109.7(15) ?
H2142'a C2142' H2142'c . . . 107.0(19) ?
H2142'b C2142' H2142'c . . . 108(2) ?
C2141 C2143' C2143 . . . 123(5) ?
C2141 C2143' C2144 . . . 57(3) ?
C2141 C2143' H2143a . . . 138(5) ?
C2141 C2143' H2143c . . . 131(5) ?
C2141 C2143' H2143'a . . . 88(4) ?
C2141 C2143' H2143'b . . . 124(6) ?
C2141 C2143' H2143'c . . . 104(5) ?
C2143 C2143' C2144 . . . 176(7) ?
C2143 C2143' H2143a . . . 59(5) ?
C2143 C2143' H2143c . . . 55(4) ?
C2143 C2143' H2143'a . . . 139(7) ?
C2143 C2143' H2143'b . . . 28(3) ?
C2143 C2143' H2143'c . . . 108(6) ?
C2144 C2143' H2143a . . . 125(4) ?
C2144 C2143' H2143c . . . 121(5) ?
C2144 C2143' H2143'a . . . 45(2) ?
C2144 C2143' H2143'b . . . 156(7) ?
C2144 C2143' H2143'c . . . 68(4) ?
H2143a C2143' H2143c . . . 87(4) ?
H2143a C2143' H2143'a . . . 80(3) ?
H2143a C2143' H2143'b . . . 36(3) ?
H2143a C2143' H2143'c . . . 116(4) ?
H2143c C2143' H2143'a . . . 126(4) ?
H2143c C2143' H2143'b . . . 78(5) ?
H2143c C2143' H2143'c . . . 53(3) ?
H2143'a C2143' H2143'b . . . 114(7) ?
H2143'a C2143' H2143'c . . . 86(4) ?
H2143'b C2143' H2143'c . . . 127(7) ?
C2141 C2144' C2144 . . . 60.1(16) ?
C2141 C2144' H2144a . . . 102(3) ?
C2141 C2144' H2144'a . . . 111(2) ?
C2141 C2144' H2144'b . . . 112(3) ?
C2141 C2144' H2144'c . . . 108(2) ?
C2144 C2144' H2144a . . . 53.1(16) ?
C2144 C2144' H2144'a . . . 168(3) ?
C2144 C2144' H2144'b . . . 69.5(17) ?
C2144 C2144' H2144'c . . . 83.7(18) ?
H2144a C2144' H2144'a . . . 126(3) ?
H2144a C2144' H2144'b . . . 17.1(6) ?
H2144a C2144' H2144'c . . . 100(2) ?
H2144'a C2144' H2144'b . . . 109(3) ?
H2144'a C2144' H2144'c . . . 108(3) ?
H2144'b C2144' H2144'c . . . 109(2) ?
C214 C215 C216 . . . 123.0(7) ?
C214 C215 H215 . . . 116.7(7) ?
C216 C215 H215 . . . 120.4(8) ?
C211 C216 C215 . . . 121.9(7) ?
C211 C216 S21 . . . 119.1(5) ?
C215 C216 S21 . . . 119.0(5) ?
C216 S21 C242 . . . 101.8(3) ?
Rb3 O221 C221 . . . 140.8(4) ?
O221 C221 C222 . . . 120.0(6) ?
O221 C221 C226 . . . 121.6(5) ?
C222 C221 C226 . . . 118.4(7) ?
C221 C222 C223 . . . 119.8(6) ?
C221 C222 S23 . . . 120.5(6) ?
C223 C222 S23 . . . 119.6(4) ?
C222 C223 C224 . . . 122.0(6) ?
C222 C223 H223 . . . 118.0(7) ?
C224 C223 H223 . . . 120.0(7) ?
C223 C224 C2241 . . . 119.6(6) ?
C223 C224 C225 . . . 117.3(7) ?
C2241 C224 C225 . . . 122.9(7) ?
C224 C2241 C2242 . . . 110.2(9) ?
C224 C2241 C2243 . . . 107.2(11) ?
C224 C2241 C2244 . . . 107.9(10) ?
C224 C2241 C2242' . . . 105.4(11) ?
C224 C2241 C2243' . . . 116.0(8) ?
C224 C2241 C2244' . . . 112.1(9) ?
C2242 C2241 C2243 . . . 134.5(12) ?
C2242 C2241 C2244 . . . 76.6(14) ?
C2242 C2241 C2242' . . . 35.5(11) ?
C2242 C2241 C2243' . . . 108.4(10) ?
C2242 C2241 C2244' . . . 109.1(11) ?
C2243 C2241 C2244 . . . 115.1(14) ?
C2243 C2241 C2242' . . . 109.5(12) ?
C2243 C2241 C2243' . . . 29.1(10) ?
C2243 C2241 C2244' . . . 78.8(11) ?
C2244 C2241 C2242' . . . 111.2(17) ?
C2244 C2241 C2243' . . . 129.5(12) ?
C2244 C2241 C2244' . . . 37.5(13) ?
C2242' C2241 C2243' . . . 80.4(11) ?
C2242' C2241 C2244' . . . 137.1(14) ?
C2243' C2241 C2244' . . . 100.5(9) ?
C2241 C2242 C2244 . . . 52.8(11) ?
C2241 C2242 C2242' . . . 78(2) ?
C2241 C2242 H2242a . . . 113.6(16) ?
C2241 C2242 H2242b . . . 107.3(14) ?
C2241 C2242 H2242c . . . 109.3(14) ?
C2241 C2242 H2242'b . . . 127.3(17) ?
C2241 C2242 H2242'c . . . 103.9(11) ?
C2244 C2242 C2242' . . . 130(3) ?
C2244 C2242 H2242a . . . 161(2) ?
C2244 C2242 H2242b . . . 66.1(12) ?
C2244 C2242 H2242c . . . 87.7(14) ?
C2244 C2242 H2242'b . . . 138.6(14) ?
C2244 C2242 H2242'c . . . 120.3(14) ?
C2242' C2242 H2242a . . . 45(2) ?
C2242' C2242 H2242b . . . 153(2) ?
C2242' C2242 H2242c . . . 99(2) ?
C2242' C2242 H2242'b . . . 78(2) ?
C2242' C2242 H2242'c . . . 55.3(18) ?
H2242a C2242 H2242b . . . 112.0(16) ?
H2242a C2242 H2242c . . . 110.9(17) ?
H2242a C2242 H2242'b . . . 34.2(7) ?
H2242a C2242 H2242'c . . . 73.9(11) ?
H2242b C2242 H2242c . . . 103.1(15) ?
H2242b C2242 H2242'b . . . 77.8(11) ?
H2242b C2242 H2242'c . . . 142(2) ?
H2242c C2242 H2242'b . . . 121(2) ?
H2242c C2242 H2242'c . . . 44.5(6) ?
H2242'b C2242 H2242'c . . . 100.4(16) ?
C2241 C2243 C2243' . . . 88(2) ?
C2241 C2243 C2244' . . . 55.5(9) ?
C2241 C2243 H2243a . . . 120.0(15) ?
C2241 C2243 H2243b . . . 107.7(17) ?
C2241 C2243 H2243c . . . 109.5(19) ?
C2241 C2243 H2243'a . . . 150(2) ?
C2241 C2243 H2243'c . . . 101.3(15) ?
C2243' C2243 C2244' . . . 126(2) ?
C2243' C2243 H2243a . . . 150(3) ?
C2243' C2243 H2243b . . . 48.6(15) ?
C2243' C2243 H2243c . . . 63.9(18) ?
C2243' C2243 H2243'a . . . 76.7(18) ?
C2243' C2243 H2243'c . . . 38.2(14) ?
C2244' C2243 H2243a . . . 82.5(14) ?
C2244' C2243 H2243b . . . 163.1(17) ?
C2244' C2243 H2243c . . . 90.1(14) ?
C2244' C2243 H2243'a . . . 153(2) ?
C2244' C2243 H2243'c . . . 105.8(13) ?
H2243a C2243 H2243b . . . 107(2) ?
H2243a C2243 H2243c . . . 111(2) ?
H2243a C2243 H2243'a . . . 73.5(19) ?
H2243a C2243 H2243'c . . . 132.6(17) ?
H2243b C2243 H2243c . . . 98.6(14) ?
H2243b C2243 H2243'a . . . 43.2(9) ?
H2243b C2243 H2243'c . . . 78.0(11) ?
H2243c C2243 H2243'a . . . 86.8(14) ?
H2243c C2243 H2243'c . . . 25.7(6) ?
H2243'a C2243 H2243'c . . . 82.3(13) ?
C2241 C2244 C2242 . . . 50.6(10) ?
C2241 C2244 C2244' . . . 78.1(18) ?
C2241 C2244 H2244a . . . 120(2) ?
C2241 C2244 H2244b . . . 109(2) ?
C2241 C2244 H2244c . . . 113.1(17) ?
C2241 C2244 H2244'a . . . 123(3) ?
C2242 C2244 C2244' . . . 121(2) ?
C2242 C2244 H2244a . . . 85(2) ?
C2242 C2244 H2244b . . . 158(2) ?
C2242 C2244 H2244c . . . 97(2) ?
C2242 C2244 H2244'a . . . 170(3) ?
C2244' C2244 H2244a . . . 152(3) ?
C2244' C2244 H2244b . . . 49.6(17) ?
C2244' C2244 H2244c . . . 76(2) ?
C2244' C2244 H2244'a . . . 58(2) ?
H2244a C2244 H2244b . . . 102(2) ?
H2244a C2244 H2244c . . . 111(3) ?
H2244a C2244 H2244'a . . . 94(2) ?
H2244b C2244 H2244c . . . 99(2) ?
H2244b C2244 H2244'a . . . 13.7(5) ?
H2244c C2244 H2244'a . . . 92(2) ?
C2241 C2242' C2242 . . . 66(2) ?
C2241 C2242' H2242a . . . 118(2) ?
C2241 C2242' H2242c . . . 83.6(14) ?
C2241 C2242' H2242'a . . . 123(3) ?
C2241 C2242' H2242'b . . . 101.8(16) ?
C2241 C2242' H2242'c . . . 105(2) ?
C2242 C2242' H2242a . . . 64(2) ?
C2242 C2242' H2242c . . . 42.1(15) ?
C2242 C2242' H2242'a . . . 152(3) ?
C2242 C2242' H2242'b . . . 49.6(15) ?
C2242 C2242' H2242'c . . . 73(2) ?
H2242a C2242' H2242c . . . 84(2) ?
H2242a C2242' H2242'a . . . 90(3) ?
H2242a C2242' H2242'b . . . 16.6(8) ?
H2242a C2242' H2242'c . . . 94(3) ?
H2242c C2242' H2242'a . . . 152(3) ?
H2242c C2242' H2242'b . . . 76.8(15) ?
H2242c C2242' H2242'c . . . 31.7(9) ?
H2242'a C2242' H2242'b . . . 103(3) ?
H2242'a C2242' H2242'c . . . 122(3) ?
H2242'b C2242' H2242'c . . . 95(2) ?
C2241 C2243' C2243 . . . 63.2(16) ?
C2241 C2243' H2243b . . . 110.2(12) ?
C2241 C2243' H2243c . . . 100.0(10) ?
C2241 C2243' H2243'a . . . 110.5(12) ?
C2241 C2243' H2243'b . . . 109.0(11) ?
C2241 C2243' H2243'c . . . 118.2(12) ?
C2243 C2243' H2243b . . . 84(2) ?
C2243 C2243' H2243c . . . 69.9(19) ?
C2243 C2243' H2243'a . . . 51.8(18) ?
C2243 C2243' H2243'b . . . 141(2) ?
C2243 C2243' H2243'c . . . 112(2) ?
H2243b C2243' H2243c . . . 125.1(19) ?
H2243b C2243' H2243'a . . . 47.1(9) ?
H2243b C2243' H2243'b . . . 62.0(10) ?
H2243b C2243' H2243'c . . . 131.2(14) ?
H2243c C2243' H2243'a . . . 80.0(12) ?
H2243c C2243' H2243'b . . . 145.1(14) ?
H2243c C2243' H2243'c . . . 42.0(6) ?
H2243'a C2243' H2243'b . . . 106.5(14) ?
H2243'a C2243' H2243'c . . . 106.7(13) ?
H2243'b C2243' H2243'c . . . 105.2(13) ?
C2241 C2244' C2243 . . . 45.7(8) ?
C2241 C2244' C2244 . . . 64.4(18) ?
C2241 C2244' H2244b . . . 111.1(16) ?
C2241 C2244' H2244c . . . 92.7(13) ?
C2241 C2244' H2244'a . . . 111.1(15) ?
C2241 C2244' H2244'b . . . 109.2(15) ?
C2241 C2244' H2244'c . . . 115.4(16) ?
C2243 C2244' C2244 . . . 109(2) ?
C2243 C2244' H2244b . . . 142.0(18) ?
C2243 C2244' H2244c . . . 114.1(14) ?
C2243 C2244' H2244'a . . . 152.0(17) ?
C2243 C2244' H2244'b . . . 75.8(12) ?
C2243 C2244' H2244'c . . . 97.0(12) ?
C2244 C2244' H2244b . . . 68.6(17) ?
C2244 C2244' H2244c . . . 50.4(18) ?
C2244 C2244' H2244'a . . . 57.4(16) ?
C2244 C2244' H2244'b . . . 152(2) ?
C2244 C2244' H2244'c . . . 101(3) ?
H2244b C2244' H2244c . . . 93.4(15) ?
H2244b C2244' H2244'a . . . 16.3(3) ?
H2244b C2244' H2244'b . . . 90.5(18) ?
H2244b C2244' H2244'c . . . 121(2) ?
H2244c C2244' H2244'a . . . 77.2(13) ?
H2244c C2244' H2244'b . . . 155(2) ?
H2244c C2244' H2244'c . . . 51.1(10) ?
H2244'a C2244' H2244'b . . . 105.3(18) ?
H2244'a C2244' H2244'c . . . 109.2(18) ?
H2244'b C2244' H2244'c . . . 106.1(18) ?
C224 C225 C226 . . . 122.2(7) ?
C224 C225 H225 . . . 120.5(8) ?
C226 C225 H225 . . . 117.2(6) ?
C221 C226 C225 . . . 120.1(6) ?
C221 C226 S22 . . . 120.2(6) ?
C225 C226 S22 . . . 119.6(6) ?
C212 S22 C226 . . . 104.1(4) ?
Rb2 O231 Rb3 . . . 17.52(6) ?
Rb2 O231 C231 . . . 131.3(4) ?
Rb3 O231 C231 . . . 137.0(4) ?
O231 C231 C232 . . . 123.1(6) ?
O231 C231 C236 . . . 120.0(7) ?
C232 C231 C236 . . . 116.9(6) ?
C231 C232 C233 . . . 121.6(6) ?
C231 C232 S24 . . . 119.2(5) ?
C233 C232 S24 . . . 119.2(6) ?
C232 C233 C234 . . . 121.8(8) ?
C232 C233 H233 . . . 118.8(6) ?
C234 C233 H233 . . . 119.3(7) ?
C233 C234 C2341 . . . 122.8(7) ?
C233 C234 C235 . . . 116.7(7) ?
C2341 C234 C235 . . . 120.5(6) ?
C234 C2341 C2342 . . . 119.2(12) ?
C234 C2341 C2343 . . . 116.6(8) ?
C234 C2341 C2344 . . . 105.5(7) ?
C234 C2341 C2342' . . . 105.8(8) ?
C234 C2341 C2343' . . . 110.5(8) ?
C234 C2341 C2344' . . . 110(2) ?
C2342 C2341 C2343 . . . 123.3(14) ?
C2342 C2341 C2344 . . . 87.7(11) ?
C2342 C2341 C2342' . . . 25.3(11) ?
C2342 C2341 C2343' . . . 114.8(13) ?
C2342 C2341 C2344' . . . 85(2) ?
C2343 C2341 C2344 . . . 86.5(10) ?
C2343 C2341 C2342' . . . 126.6(10) ?
C2343 C2341 C2343' . . . 31.4(10) ?
C2343 C2341 C2344' . . . 84(3) ?
C2344 C2341 C2342' . . . 112.6(8) ?
C2344 C2341 C2343' . . . 117.2(10) ?
C2344 C2341 C2344' . . . 5(2) ?
C2342' C2341 C2343' . . . 104.8(9) ?
C2342' C2341 C2344' . . . 110(2) ?
C2343' C2341 C2344' . . . 115(3) ?
C2341 C2342 C2342' . . . 88(2) ?
C2341 C2342 C2344' . . . 47.3(19) ?
C2341 C2342 H2342a . . . 111.3(17) ?
C2341 C2342 H2342b . . . 106.8(17) ?
C2341 C2342 H2342c . . . 123(2) ?
C2341 C2342 H2342'a . . . 115.4(17) ?
C2341 C2342 H2342'c . . . 120(2) ?
C2342' C2342 C2344' . . . 135(3) ?
C2342' C2342 H2342a . . . 116(4) ?
C2342' C2342 H2342b . . . 19.4(13) ?
C2342' C2342 H2342c . . . 110(3) ?
C2342' C2342 H2342'a . . . 63(2) ?
C2342' C2342 H2342'c . . . 71(2) ?
C2344' C2342 H2342a . . . 83(3) ?
C2344' C2342 H2342b . . . 153(2) ?
C2344' C2342 H2342c . . . 101(3) ?
C2344' C2342 H2342'a . . . 125(3) ?
C2344' C2342 H2342'c . . . 131(3) ?
H2342a C2342 H2342b . . . 104(2) ?
H2342a C2342 H2342c . . . 108(2) ?
H2342a C2342 H2342'a . . . 53.7(14) ?
H2342a C2342 H2342'c . . . 129(2) ?
H2342b C2342 H2342c . . . 101.9(18) ?
H2342b C2342 H2342'a . . . 51.2(12) ?
H2342b C2342 H2342'c . . . 64.6(14) ?
H2342c C2342 H2342'a . . . 121(2) ?
H2342c C2342 H2342'c . . . 39.7(9) ?
H2342'a C2342 H2342'c . . . 103(2) ?
C2341 C2343 C2343' . . . 73(2) ?
C2341 C2343 C2344' . . . 46(2) ?
C2341 C2343 H2343a . . . 104.8(17) ?
C2341 C2343 H2343b . . . 112(2) ?
C2341 C2343 H2343c . . . 118.4(15) ?
C2341 C2343 H2343'b . . . 114.2(19) ?
C2341 C2343 H2343'c . . . 100.9(13) ?
C2343' C2343 C2344' . . . 118(3) ?
C2343' C2343 H2343a . . . 39.7(15) ?
C2343' C2343 H2343b . . . 141(2) ?
C2343' C2343 H2343c . . . 96(2) ?
C2343' C2343 H2343'b . . . 66.7(18) ?
C2343' C2343 H2343'c . . . 54.1(15) ?
C2344' C2343 H2343a . . . 150(3) ?
C2344' C2343 H2343b . . . 85(2) ?
C2344' C2343 H2343c . . . 100(2) ?
C2344' C2343 H2343'b . . . 143(2) ?
C2344' C2343 H2343'c . . . 116.7(18) ?
H2343a C2343 H2343b . . . 105.5(16) ?
H2343a C2343 H2343c . . . 102(2) ?
H2343a C2343 H2343'b . . . 29.3(6) ?
H2343a C2343 H2343'c . . . 69.8(12) ?
H2343b C2343 H2343c . . . 112(2) ?
H2343b C2343 H2343'b . . . 76.4(12) ?
H2343b C2343 H2343'c . . . 146(3) ?
H2343c C2343 H2343'b . . . 116(2) ?
H2343c C2343 H2343'c . . . 42.0(7) ?
H2343'b C2343 H2343'c . . . 95.6(18) ?
C2341 C2344 C2344' . . . 29(14) ?
C2341 C2344 H2344a . . . 115.1(8) ?
C2341 C2344 H2344b . . . 114.9(10) ?
C2341 C2344 H2344c . . . 113.3(10) ?
C2341 C2344 H2344'a . . . 106.1(10) ?
C2341 C2344 H2344'b . . . 106.2(11) ?
C2341 C2344 H2344'c . . . 98.3(9) ?
C2344' C2344 H2344a . . . 129(14) ?
C2344' C2344 H2344b . . . 126(17) ?
C2344' C2344 H2344c . . . 84(14) ?
C2344' C2344 H2344'a . . . 116(14) ?
C2344' C2344 H2344'b . . . 114(16) ?
C2344' C2344 H2344'c . . . 69(14) ?
H2344a C2344 H2344b . . . 97.9(10) ?
H2344a C2344 H2344c . . . 107.3(12) ?
H2344a C2344 H2344'a . . . 13.74(18) ?
H2344a C2344 H2344'b . . . 111.2(12) ?
H2344a C2344 H2344'c . . . 115.9(12) ?
H2344b C2344 H2344c . . . 106.9(10) ?
H2344b C2344 H2344'a . . . 111.6(11) ?
H2344b C2344 H2344'b . . . 13.3(2) ?
H2344b C2344 H2344'c . . . 115.8(10) ?
H2344c C2344 H2344'a . . . 103.5(13) ?
H2344c C2344 H2344'b . . . 103.2(10) ?
H2344c C2344 H2344'c . . . 14.98(19) ?
H2344'a C2344 H2344'b . . . 124.8(13) ?
H2344'a C2344 H2344'c . . . 109.1(13) ?
H2344'b C2344 H2344'c . . . 109.1(9) ?
C2341 C2342' C2342 . . . 67(2) ?
C2341 C2342' H2342a . . . 85.0(8) ?
C2341 C2342' H2342b . . . 159(2) ?
C2341 C2342' H2342c . . . 93.2(9) ?
C2341 C2342' H2342'a . . . 112.8(11) ?
C2341 C2342' H2342'b . . . 111.4(10) ?
C2341 C2342' H2342'c . . . 108.7(12) ?
C2342 C2342' H2342a . . . 38(3) ?
C2342 C2342' H2342b . . . 132(3) ?
C2342 C2342' H2342c . . . 42(2) ?
C2342 C2342' H2342'a . . . 80(3) ?
C2342 C2342' H2342'b . . . 174(3) ?
C2342 C2342' H2342'c . . . 68(2) ?
H2342a C2342' H2342b . . . 106(2) ?
H2342a C2342' H2342c . . . 69.2(6) ?
H2342a C2342' H2342'a . . . 41.9(6) ?
H2342a C2342' H2342'b . . . 147.2(15) ?
H2342a C2342' H2342'c . . . 91.9(10) ?
H2342b C2342' H2342c . . . 107.4(16) ?
H2342b C2342' H2342'a . . . 68.6(18) ?
H2342b C2342' H2342'b . . . 50.8(14) ?
H2342b C2342' H2342'c . . . 89.3(15) ?
H2342c C2342' H2342'a . . . 98.8(10) ?
H2342c C2342' H2342'b . . . 134.2(12) ?
H2342c C2342' H2342'c . . . 26.2(4) ?
H2342'a C2342' H2342'b . . . 105.6(14) ?
H2342'a C2342' H2342'c . . . 110.2(12) ?
H2342'b C2342' H2342'c . . . 108.1(13) ?
C2341 C2343' C2343 . . . 75(2) ?
C2341 C2343' H2343a . . . 138.5(18) ?
C2341 C2343' H2343c . . . 98.5(11) ?
C2341 C2343' H2343'a . . . 110.0(15) ?
C2341 C2343' H2343'b . . . 113.1(14) ?
C2341 C2343' H2343'c . . . 114.0(13) ?
C2343 C2343' H2343a . . . 90(2) ?
C2343 C2343' H2343c . . . 46.0(16) ?
C2343 C2343' H2343'a . . . 167(2) ?
C2343 C2343' H2343'b . . . 62.7(16) ?
C2343 C2343' H2343'c . . . 83(2) ?
H2343a C2343' H2343c . . . 98(2) ?
H2343a C2343' H2343'a . . . 78.9(16) ?
H2343a C2343' H2343'b . . . 30.3(6) ?
H2343a C2343' H2343'c . . . 102(2) ?
H2343c C2343' H2343'a . . . 140.6(16) ?
H2343c C2343' H2343'b . . . 87.7(13) ?
H2343c C2343' H2343'c . . . 36.6(6) ?
H2343'a C2343' H2343'b . . . 104.7(14) ?
H2343'a C2343' H2343'c . . . 105.0(15) ?
H2343'b C2343' H2343'c . . . 109.3(19) ?
C2341 C2344' C2342 . . . 47.6(19) ?
C2341 C2344' C2343 . . . 50(2) ?
C2341 C2344' C2344 . . . 146(16) ?
C2341 C2344' H2344a . . . 120(4) ?
C2341 C2344' H2344b . . . 120(5) ?
C2341 C2344' H2344c . . . 134(6) ?
C2341 C2344' H2344'a . . . 114(5) ?
C2341 C2344' H2344'b . . . 115(6) ?
C2341 C2344' H2344'c . . . 117(5) ?
C2342 C2344' C2343 . . . 83(3) ?
C2342 C2344' C2344 . . . 141(18) ?
C2342 C2344' H2344a . . . 164(5) ?
C2342 C2344' H2344b . . . 98(4) ?
C2342 C2344' H2344c . . . 102(4) ?
C2342 C2344' H2344'a . . . 162(5) ?
C2342 C2344' H2344'b . . . 88(4) ?
C2342 C2344' H2344'c . . . 89(3) ?
C2343 C2344' C2344 . . . 135(16) ?
C2343 C2344' H2344a . . . 94(4) ?
C2343 C2344' H2344b . . . 164(4) ?
C2343 C2344' H2344c . . . 102(5) ?
C2343 C2344' H2344'a . . . 84(4) ?
C2343 C2344' H2344'b . . . 164(6) ?
C2343 C2344' H2344'c . . . 89(5) ?
C2344 C2344' H2344a . . . 42(11) ?
C2344 C2344' H2344b . . . 44(15) ?
C2344 C2344' H2344c . . . 80(14) ?
C2344 C2344' H2344'a . . . 51(12) ?
C2344 C2344' H2344'b . . . 53(15) ?
C2344 C2344' H2344'c . . . 97(15) ?
H2344a C2344' H2344b . . . 81(4) ?
H2344a C2344' H2344c . . . 94(5) ?
H2344a C2344' H2344'a . . . 10.2(8) ?
H2344a C2344' H2344'b . . . 91(5) ?
H2344a C2344' H2344'c . . . 106(6) ?
H2344b C2344' H2344c . . . 94(5) ?
H2344b C2344' H2344'a . . . 91(5) ?
H2344b C2344' H2344'b . . . 9.9(8) ?
H2344b C2344' H2344'c . . . 107(5) ?
H2344c C2344' H2344'a . . . 93(6) ?
H2344c C2344' H2344'b . . . 94(5) ?
H2344c C2344' H2344'c . . . 16.6(10) ?
H2344'a C2344' H2344'b . . . 101(5) ?
H2344'a C2344' H2344'c . . . 103(6) ?
H2344'b C2344' H2344'c . . . 104(5) ?
C234 C235 C236 . . . 122.1(6) ?
C234 C235 H235 . . . 121.1(7) ?
C236 C235 H235 . . . 116.8(8) ?
C231 C236 C235 . . . 120.8(7) ?
C231 C236 S23 . . . 120.2(6) ?
C235 C236 S23 . . . 118.8(5) ?
Rb2 S23 C222 . . . 114.8(2) ?
Rb2 S23 C236 . . . 95.6(2) ?
C222 S23 C236 . . . 99.1(4) ?
O241 C241 C242 . . . 121.8(6) ?
O241 C241 C246 . . . 122.0(5) ?
C242 C241 C246 . . . 116.2(7) ?
S21 C242 C241 . . . 119.3(6) ?
S21 C242 C243 . . . 119.3(4) ?
C241 C242 C243 . . . 121.3(6) ?
C242 C243 C244 . . . 122.6(6) ?
C242 C243 H243 . . . 117.7(7) ?
C244 C243 H243 . . . 119.6(7) ?
C243 C244 C2441 . . . 121.4(5) ?
C243 C244 C245 . . . 116.6(7) ?
C2441 C244 C245 . . . 121.9(6) ?
C244 C2441 C2442 . . . 108.8(6) ?
C244 C2441 C2443 . . . 112.6(5) ?
C244 C2441 C2444 . . . 109.6(7) ?
C2442 C2441 C2443 . . . 108.8(7) ?
C2442 C2441 C2444 . . . 108.1(6) ?
C2443 C2441 C2444 . . . 108.9(7) ?
C2441 C2442 H2442a . . . 110.9(7) ?
C2441 C2442 H2442b . . . 112.3(8) ?
C2441 C2442 H2442c . . . 111.2(6) ?
H2442a C2442 H2442b . . . 107.0(7) ?
H2442a C2442 H2442c . . . 107.3(10) ?
H2442b C2442 H2442c . . . 107.9(8) ?
C2441 C2443 H2443a . . . 112.4(6) ?
C2441 C2443 H2443b . . . 111.1(7) ?
C2441 C2443 H2443c . . . 114.0(9) ?
H2443a C2443 H2443b . . . 104.8(9) ?
H2443a C2443 H2443c . . . 107.5(8) ?
H2443b C2443 H2443c . . . 106.5(7) ?
C2441 C2444 H2444a . . . 112.3(9) ?
C2441 C2444 H2444b . . . 110.5(7) ?
C2441 C2444 H2444c . . . 110.9(8) ?
H2444a C2444 H2444b . . . 108.8(10) ?
H2444a C2444 H2444c . . . 108.3(8) ?
H2444b C2444 H2444c . . . 105.8(9) ?
C244 C245 C246 . . . 121.9(6) ?
C244 C245 H245 . . . 119.9(7) ?
C246 C245 H245 . . . 118.2(6) ?
C241 C246 C245 . . . 121.3(5) ?
C241 C246 S24 . . . 120.0(6) ?
C245 C246 S24 . . . 118.4(5) ?
C232 S24 C246 . . . 104.8(3) ?
O10 C10 N10 . . . 115.2(15) ?
O10 C10 H10 . . . 128.7(18) ?
N10 C10 H10 . . . 116.1(12) ?
C10 N10 C101 . . . 111.9(8) ?
C10 N10 C102 . . . 127.0(11) ?
C101 N10 C102 . . . 120.9(10) ?
N10 C101 H101a . . . 106.8(10) ?
N10 C101 H101b . . . 107.8(8) ?
N10 C101 H101c . . . 114.6(9) ?
H101a C101 H101b . . . 106.3(10) ?
H101a C101 H101c . . . 109.3(8) ?
H101b C101 H101c . . . 111.6(11) ?
N10 C102 H102a . . . 102.0(9) ?
N10 C102 H102b . . . 101.0(14) ?
N10 C102 H102c . . . 115.6(14) ?
H102a C102 H102b . . . 103.7(16) ?
H102a C102 H102c . . . 112.8(19) ?
H102b C102 H102c . . . 119.5(12) ?
Rb1 O20 C20 . . . 117.8(9) ?
Rb1 O20 C20' . . . 149.6(13) ?
C20 O20 C20' . . . 47.3(18) ?
O20 C20 N20 . . . 114.6(16) ?
O20 C20 C20' . . . 54.0(18) ?
O20 C20 N20' . . . 111.7(13) ?
O20 C20 H20 . . . 116.7(16) ?
N20 C20 C20' . . . 61(2) ?
N20 C20 N20' . . . 40.7(8) ?
N20 C20 H20 . . . 128.2(19) ?
C20' C20 N20' . . . 74.5(18) ?
C20' C20 H20 . . . 166(2) ?
N20' C20 H20 . . . 119.6(16) ?
C20 N20 C201 . . . 117.3(18) ?
C20 N20 C202 . . . 116.3(18) ?
C20 N20 C20' . . . 49.4(18) ?
C20 N20 N20' . . . 89.0(16) ?
C20 N20 C201' . . . 144.3(18) ?
C20 N20 H201'c . . . 120.5(15) ?
C201 N20 C202 . . . 124.0(18) ?
C201 N20 C20' . . . 166(2) ?
C201 N20 N20' . . . 87.3(15) ?
C201 N20 C201' . . . 40.2(15) ?
C201 N20 H201'c . . . 11.4(7) ?
C202 N20 C20' . . . 68(2) ?
C202 N20 N20' . . . 108.5(18) ?
C202 N20 C201' . . . 97(2) ?
C202 N20 H201'c . . . 116.7(15) ?
C20' N20 N20' . . . 97.2(18) ?
C20' N20 C201' . . . 154(2) ?
C20' N20 H201'c . . . 161.3(16) ?
N20' N20 C201' . . . 66.7(16) ?
N20' N20 H201'c . . . 98.2(14) ?
C201' N20 H201'c . . . 44.7(12) ?
N20 C201 N20' . . . 39.4(9) ?
N20 C201 C201' . . . 67(2) ?
N20 C201 H201a . . . 104.7(18) ?
N20 C201 H201b . . . 108.6(18) ?
N20 C201 H201c . . . 111(2) ?
N20 C201 H201'b . . . 110.5(16) ?
N20 C201 H201'c . . . 91(5) ?
N20' C201 C201' . . . 51(2) ?
N20' C201 H201a . . . 142(2) ?
N20' C201 H201b . . . 95.4(16) ?
N20' C201 H201c . . . 83.4(15) ?
N20' C201 H201'b . . . 79.2(12) ?
N20' C201 H201'c . . . 129(6) ?
C201' C201 H201a . . . 112(3) ?
C201' C201 H201b . . . 135(2) ?
C201' C201 H201c . . . 45.5(18) ?
C201' C201 H201'b . . . 46.7(17) ?
C201' C201 H201'c . . . 106(6) ?
H201a C201 H201b . . . 113(2) ?
H201a C201 H201c . . . 108(2) ?
H201a C201 H201'b . . . 115.2(18) ?
H201a C201 H201'c . . . 13(3) ?
H201b C201 H201c . . . 111(2) ?
H201b C201 H201'b . . . 105.1(17) ?
H201b C201 H201'c . . . 119(6) ?
H201c C201 H201'b . . . 7.7(4) ?
H201c C201 H201'c . . . 113(5) ?
H201'b C201 H201'c . . . 121(5) ?
N20 C202 C20' . . . 45.5(15) ?
N20 C202 H202a . . . 98(2) ?
N20 C202 H202b . . . 111.4(19) ?
N20 C202 H202c . . . 107(3) ?
N20 C202 H20' . . . 68.0(19) ?
C20' C202 H202a . . . 143(3) ?
C20' C202 H202b . . . 96(2) ?
C20' C202 H202c . . . 87(3) ?
C20' C202 H20' . . . 42.0(14) ?
H202a C202 H202b . . . 104(3) ?
H202a C202 H202c . . . 103(2) ?
H202a C202 H20' . . . 131(3) ?
H202b C202 H202c . . . 129(4) ?
H202b C202 H20' . . . 125(4) ?
H202c C202 H20' . . . 46.1(17) ?
O20 C20' C20 . . . 79(2) ?
O20 C20' N20 . . . 148(3) ?
O20 C20' C202 . . . 145(3) ?
O20 C20' N20' . . . 124(2) ?
O20 C20' H20' . . . 123(2) ?
C20 C20' N20 . . . 70(2) ?
C20 C20' C202 . . . 136(3) ?
C20 C20' N20' . . . 69.8(19) ?
C20 C20' H20' . . . 127(3) ?
N20 C20' C202 . . . 67(2) ?
N20 C20' N20' . . . 39.1(10) ?
N20 C20' H20' . . . 82.1(19) ?
C202 C20' N20' . . . 82.3(18) ?
C202 C20' H20' . . . 37.7(14) ?
N20' C20' H20' . . . 113(2) ?
C20 N20' N20 . . . 50.2(13) ?
C20 N20' C201 . . . 84.3(12) ?
C20 N20' C20' . . . 35.7(14) ?
C20 N20' C201' . . . 110.5(14) ?
C20 N20' C202' . . . 94(2) ?
N20 N20' C201 . . . 53.3(12) ?
N20 N20' C20' . . . 43.7(14) ?
N20 N20' C201' . . . 64.9(14) ?
N20 N20' C202' . . . 144(3) ?
C201 N20' C20' . . . 96.1(13) ?
C201 N20' C201' . . . 32.5(14) ?
C201 N20' C202' . . . 131(2) ?
C20' N20' C201' . . . 105.9(15) ?
C20' N20' C202' . . . 110(2) ?
C201' N20' C202' . . . 143(2) ?
N20 C201' C201 . . . 73(2) ?
N20 C201' N20' . . . 48.3(13) ?
N20 C201' H201c . . . 140(3) ?
N20 C201' H201'a . . . 94(2) ?
N20 C201' H201'b . . . 152(3) ?
N20 C201' H201'c . . . 72.3(15) ?
C201 C201' N20' . . . 97(3) ?
C201 C201' H201c . . . 68(3) ?
C201 C201' H201'a . . . 122(2) ?
C201 C201' H201'b . . . 89(3) ?
C201 C201' H201'c . . . 14.9(13) ?
N20' C201' H201c . . . 126(3) ?
N20' C201' H201'a . . . 117(3) ?
N20' C201' H201'b . . . 116(2) ?
N20' C201' H201'c . . . 105(2) ?
H201c C201' H201'a . . . 115(3) ?
H201c C201' H201'b . . . 23.4(7) ?
H201c C201' H201'c . . . 73(2) ?
H201'a C201' H201'b . . . 113(3) ?
H201'a C201' H201'c . . . 106.6(19) ?
H201'b C201' H201'c . . . 96(2) ?
N20' C202' H202'a . . . 126(2) ?
N20' C202' H202'b . . . 124(2) ?
N20' C202' H202'c . . . 89(2) ?
H202'a C202' H202'b . . . 104.7(18) ?
H202'a C202' H202'c . . . 102.8(17) ?
H202'b C202' H202'c . . . 104(2) ?
Rb1 O30 Rb2 . . . 87.4(4) ?
Rb1 O30 C30 . . . 122.7(10) ?
Rb1 O30 O30' . . . 71.3(6) ?
Rb2 O30 C30 . . . 111.0(14) ?
Rb2 O30 O30' . . . 52.5(6) ?
C30 O30 O30' . . . 78.6(14) ?
O30 C30 N30 . . . 129(2) ?
O30 C30 O30' . . . 60.4(12) ?
O30 C30 C30' . . . 97.0(16) ?
O30 C30 N30' . . . 137.3(19) ?
O30 C30 C302' . . . 120(2) ?
O30 C30 H30 . . . 120.9(18) ?
N30 C30 O30' . . . 126.9(13) ?
N30 C30 C30' . . . 98.7(12) ?
N30 C30 N30' . . . 55.1(11) ?
N30 C30 C302' . . . 17.4(12) ?
N30 C30 H30 . . . 110.1(17) ?
O30' C30 C30' . . . 37.4(8) ?
O30' C30 N30' . . . 84.0(13) ?
O30' C30 C302' . . . 140.4(17) ?
O30' C30 H30 . . . 90.5(17) ?
C30' C30 N30' . . . 47.5(12) ?
C30' C30 C302' . . . 115.9(14) ?
C30' C30 H30 . . . 77.2(15) ?
N30' C30 C302' . . . 72.1(15) ?
N30' C30 H30 . . . 78.8(14) ?
C302' C30 H30 . . . 114(2) ?
C30 N30 C301 . . . 117.5(14) ?
C30 N30 C302 . . . 124.1(16) ?
C30 N30 N30' . . . 73.9(15) ?
C30 N30 C302' . . . 114(4) ?
C30 N30 H302'a . . . 88.2(11) ?
C30 N30 H302'b . . . 164.0(14) ?
C30 N30 H302'c . . . 107.0(12) ?
C301 N30 C302 . . . 116.1(15) ?
C301 N30 N30' . . . 145.2(15) ?
C301 N30 C302' . . . 44(5) ?
C301 N30 H302'a . . . 76.2(11) ?
C301 N30 H302'b . . . 59.8(10) ?
C301 N30 H302'c . . . 12.2(9) ?
C302 N30 N30' . . . 71.6(15) ?
C302 N30 C302' . . . 94(5) ?
C302 N30 H302'a . . . 89.7(12) ?
C302 N30 H302'b . . . 56.2(10) ?
C302 N30 H302'c . . . 127.7(14) ?
N30' N30 C302' . . . 165(5) ?
N30' N30 H302'a . . . 138.5(15) ?
N30' N30 H302'b . . . 118.0(11) ?
N30' N30 H302'c . . . 139.5(14) ?
C302' N30 H302'a . . . 35(4) ?
C302' N30 H302'b . . . 52(4) ?
C302' N30 H302'c . . . 52(5) ?
H302'a N30 H302'b . . . 75.8(9) ?
H302'a N30 H302'c . . . 81.2(9) ?
H302'b N30 H302'c . . . 71.7(8) ?
N30 C301 C302' . . . 15.9(18) ?
N30 C301 H301a . . . 106.6(17) ?
N30 C301 H301b . . . 103.2(18) ?
N30 C301 H301c . . . 123.2(19) ?
N30 C301 H302'c . . . 37(2) ?
C302' C301 H301a . . . 100(2) ?
C302' C301 H301b . . . 119(3) ?
C302' C301 H301c . . . 113(3) ?
C302' C301 H302'c . . . 48(3) ?
H301a C301 H301b . . . 109(2) ?
H301a C301 H301c . . . 107(2) ?
H301a C301 H302'c . . . 87(2) ?
H301b C301 H301c . . . 107.2(19) ?
H301b C301 H302'c . . . 81(3) ?
H301c C301 H302'c . . . 160(4) ?
N30 C302 N30' . . . 52.1(12) ?
N30 C302 C301' . . . 99.8(19) ?
N30 C302 C302' . . . 19.3(16) ?
N30 C302 H302a . . . 121(2) ?
N30 C302 H302b . . . 109.6(16) ?
N30 C302 H302c . . . 111(2) ?
N30 C302 H302'b . . . 60.1(11) ?
N30' C302 C301' . . . 49.1(14) ?
N30' C302 C302' . . . 71(2) ?
N30' C302 H302a . . . 81.0(17) ?
N30' C302 H302b . . . 155.8(16) ?
N30' C302 H302c . . . 95.3(19) ?
N30' C302 H302'b . . . 104.6(17) ?
C301' C302 C302' . . . 119(2) ?
C301' C302 H302a . . . 57.0(15) ?
C301' C302 H302b . . . 150(2) ?
C301' C302 H302c . . . 66.0(15) ?
C301' C302 H302'b . . . 131.4(19) ?
C302' C302 H302a . . . 133(2) ?
C302' C302 H302b . . . 91(2) ?
C302' C302 H302c . . . 114(2) ?
C302' C302 H302'b . . . 45.8(15) ?
H302a C302 H302b . . . 101(2) ?
H302a C302 H302c . . . 106.0(17) ?
H302a C302 H302'b . . . 172(2) ?
H302b C302 H302c . . . 107(2) ?
H302b C302 H302'b . . . 71.5(13) ?
H302c C302 H302'b . . . 80.0(15) ?
Rb1 O30' Rb2 . . . 102.7(4) ?
Rb1 O30' Rb3 . . . 104.0(4) ?
Rb1 O30' O30 . . . 73.9(6) ?
Rb1 O30' C30 . . . 101.6(9) ?
Rb1 O30' C30' . . . 119.8(11) ?
Rb1 O30' O40 . . . 100.0(8) ?
Rb2 O30' Rb3 . . . 19.51(12) ?
Rb2 O30' O30 . . . 96.3(5) ?
Rb2 O30' C30 . . . 119.0(6) ?
Rb2 O30' C30' . . . 131.8(12) ?
Rb2 O30' O40 . . . 81.4(7) ?
Rb3 O30' O30 . . . 115.6(6) ?
Rb3 O30' C30 . . . 135.8(7) ?
Rb3 O30' C30' . . . 119.3(12) ?
Rb3 O30' O40 . . . 61.9(6) ?
O30 O30' C30 . . . 41.0(8) ?
O30 O30' C30' . . . 115.5(14) ?
O30 O30' O40 . . . 172.9(11) ?
C30 O30' C30' . . . 75.7(13) ?
C30 O30' O40 . . . 145.7(10) ?
C30' O30' O40 . . . 70.5(12) ?
C30 C30' O30' . . . 66.9(11) ?
C30 C30' N30' . . . 53.2(10) ?
C30 C30' O40 . . . 131.6(11) ?
C30 C30' H30' . . . 162(2) ?
C30 C30' H401b . . . 123.4(16) ?
O30' C30' N30' . . . 118.5(16) ?
O30' C30' O40 . . . 65.0(12) ?
O30' C30' H30' . . . 122(2) ?
O30' C30' H401b . . . 167(2) ?
N30' C30' O40 . . . 172.4(15) ?
N30' C30' H30' . . . 119.2(17) ?
N30' C30' H401b . . . 73.7(13) ?
O40 C30' H30' . . . 58.2(12) ?
O40 C30' H401b . . . 103.5(13) ?
H30' C30' H401b . . . 45.5(7) ?
C30 N30' N30 . . . 51.0(11) ?
C30 N30' C302 . . . 96.4(15) ?
C30 N30' C30' . . . 79.4(14) ?
C30 N30' C301' . . . 162(2) ?
C30 N30' C302' . . . 53.5(15) ?
N30 N30' C302 . . . 56.3(12) ?
N30 N30' C30' . . . 124.3(17) ?
N30 N30' C301' . . . 131(2) ?
N30 N30' C302' . . . 4.1(14) ?
C302 N30' C30' . . . 170.3(18) ?
C302 N30' C301' . . . 77(2) ?
C302 N30' C302' . . . 52.3(16) ?
C30' N30' C301' . . . 104(2) ?
C30' N30' C302' . . . 128.1(18) ?
C301' N30' C302' . . . 127(2) ?
C302 C301' N30' . . . 53.8(15) ?
C302 C301' C401 . . . 149(2) ?
C302 C301' H301'a . . . 92(3) ?
C302 C301' H301'b . . . 157(3) ?
C302 C301' H301'c . . . 74(2) ?
C302 C301' H401c . . . 180(2) ?
N30' C301' C401 . . . 96(2) ?
N30' C301' H301'a . . . 121(3) ?
N30' C301' H301'b . . . 105(3) ?
N30' C301' H301'c . . . 107(2) ?
N30' C301' H401c . . . 126(3) ?
C401 C301' H301'a . . . 102(3) ?
C401 C301' H301'b . . . 16.0(13) ?
C401 C301' H301'c . . . 125(3) ?
C401 C301' H401c . . . 30.6(10) ?
H301'a C301' H301'b . . . 107(3) ?
H301'a C301' H301'c . . . 108(4) ?
H301'a C301' H401c . . . 88(2) ?
H301'b C301' H301'c . . . 109(3) ?
H301'b C301' H401c . . . 22.9(7) ?
H301'c C301' H401c . . . 106(3) ?
C30 C302' N30 . . . 48(3) ?
C30 C302' C301 . . . 120(3) ?
C30 C302' C302 . . . 101(2) ?
C30 C302' N30' . . . 54.5(15) ?
C30 C302' H302'a . . . 84(3) ?
C30 C302' H302'b . . . 155(3) ?
C30 C302' H302'c . . . 102(3) ?
N30 C302' C301 . . . 120(6) ?
N30 C302' C302 . . . 67(4) ?
N30 C302' N30' . . . 11(4) ?
N30 C302' H302'a . . . 121(6) ?
N30 C302' H302'b . . . 107(4) ?
N30 C302' H302'c . . . 105(6) ?
C301 C302' C302 . . . 130(3) ?
C301 C302' N30' . . . 128(3) ?
C301 C302' H302'a . . . 112(3) ?
C301 C302' H302'b . . . 76(2) ?
C301 C302' H302'c . . . 18.8(13) ?
C302 C302' N30' . . . 56.3(16) ?
C302 C302' H302'a . . . 97(4) ?
C302 C302' H302'b . . . 56.7(17) ?
C302 C302' H302'c . . . 138(3) ?
N30' C302' H302'a . . . 118(4) ?
N30' C302' H302'b . . . 100(2) ?
N30' C302' H302'c . . . 114(3) ?
H302'a C302' H302'b . . . 108(4) ?
H302'a C302' H302'c . . . 119(3) ?
H302'b C302' H302'c . . . 91(3) ?
Rb2 O40 Rb3 . . . 21.57(9) ?
Rb2 O40 O30' . . . 64.2(5) ?
Rb2 O40 C30' . . . 100.1(7) ?
Rb2 O40 C40 . . . 121.9(11) ?
Rb2 O40 H30' . . . 122.0(7) ?
Rb3 O40 O30' . . . 85.8(5) ?
Rb3 O40 C30' . . . 119.5(8) ?
Rb3 O40 C40 . . . 103.6(11) ?
Rb3 O40 H30' . . . 132.3(7) ?
O30' O40 C30' . . . 44.5(8) ?
O30' O40 C40 . . . 150.7(15) ?
O30' O40 H30' . . . 79.3(9) ?
C30' O40 C40 . . . 109.1(14) ?
C30' O40 H30' . . . 35.3(7) ?
C40 O40 H30' . . . 73.9(11) ?
O40 C40 N40 . . . 117.9(18) ?
O40 C40 O40' . . . 104.5(14) ?
O40 C40 H40 . . . 121.6(16) ?
N40 C40 O40' . . . 137.5(16) ?
N40 C40 H40 . . . 120.4(17) ?
O40' C40 H40 . . . 17.1(8) ?
C40 N40 C401 . . . 123.6(14) ?
C40 N40 C402 . . . 117.5(17) ?
C40 N40 H402'b . . . 96.8(13) ?
C401 N40 C402 . . . 118.4(13) ?
C401 N40 H402'b . . . 137.7(9) ?
C402 N40 H402'b . . . 28.9(9) ?
C301' C401 N40 . . . 156.5(16) ?
C301' C401 H301'b . . . 20.0(15) ?
C301' C401 H401a . . . 102(2) ?
C301' C401 H401b . . . 67.0(15) ?
C301' C401 H401c . . . 59.6(17) ?
N40 C401 H301'b . . . 142(2) ?
N40 C401 H401a . . . 95.7(17) ?
N40 C401 H401b . . . 94.6(14) ?
N40 C401 H401c . . . 124.2(18) ?
H301'b C401 H401a . . . 121(2) ?
H301'b C401 H401b . . . 71.4(13) ?
H301'b C401 H401c . . . 47.7(13) ?
H401a C401 H401b . . . 101.5(16) ?
H401a C401 H401c . . . 118.0(19) ?
H401b C401 H401c . . . 118(2) ?
N40 C402 C402' . . . 109(2) ?
N40 C402 H402a . . . 110(2) ?
N40 C402 H402b . . . 107.6(13) ?
N40 C402 H402c . . . 116.3(18) ?
N40 C402 H402'b . . . 79.7(16) ?
C402' C402 H402a . . . 121(2) ?
C402' C402 H402b . . . 103(2) ?
C402' C402 H402c . . . 11.8(14) ?
C402' C402 H402'b . . . 30.2(18) ?
H402a C402 H402b . . . 106.0(19) ?
H402a C402 H402c . . . 109.1(14) ?
H402a C402 H402'b . . . 129(2) ?
H402b C402 H402c . . . 108(2) ?
H402b C402 H402'b . . . 119(2) ?
H402c C402 H402'b . . . 36.8(10) ?
Rb3 O40' C40 . . . 89.9(10) ?
Rb3 O40' C40' . . . 129.7(17) ?
Rb3 O40' C601 . . . 71.3(9) ?
Rb3 O40' H40 . . . 111.3(18) ?
C40 O40' C40' . . . 109(2) ?
C40 O40' C601 . . . 157.9(15) ?
C40 O40' H40 . . . 23.9(12) ?
C40' O40' C601 . . . 92(2) ?
C40' O40' H40 . . . 87(2) ?
C601 O40' H40 . . . 177(2) ?
O40' C40' N40' . . . 123(2) ?
O40' C40' H40 . . . 30.9(12) ?
O40' C40' H40' . . . 145(3) ?
N40' C40' H40 . . . 96.0(18) ?
N40' C40' H40' . . . 72.1(18) ?
H40 C40' H40' . . . 128(3) ?
C40' N40' C401' . . . 116(2) ?
C40' N40' C402' . . . 122(2) ?
C40' N40' H40' . . . 40.8(14) ?
C401' N40' C402' . . . 120(2) ?
C401' N40' H40' . . . 85.7(15) ?
C402' N40' H40' . . . 149(2) ?
N40' C401' H401'a . . . 120(3) ?
N40' C401' H401'b . . . 115(2) ?
N40' C401' H401'c . . . 101(3) ?
N40' C401' H301c . . '1 455' 163(3) ?
H401'a C401' H401'b . . . 102(3) ?
H401'a C401' H401'c . . . 122(4) ?
H401'a C401' H301c . . '1 455' 68.0(19) ?
H401'b C401' H401'c . . . 94(3) ?
H401'b C401' H301c . . '1 455' 75.4(16) ?
H401'c C401' H301c . . '1 455' 63(2) ?
C402 C402' N40' . . . 102(3) ?
C402 C402' H402c . . . 28(4) ?
C402 C402' H402'a . . . 105(3) ?
C402 C402' H402'b . . . 28(2) ?
C402 C402' H402'c . . . 137(3) ?
N40' C402' H402c . . . 121(8) ?
N40' C402' H402'a . . . 148(4) ?
N40' C402' H402'b . . . 109(4) ?
N40' C402' H402'c . . . 89(3) ?
H402c C402' H402'a . . . 80(5) ?
H402c C402' H402'b . . . 46(4) ?
H402c C402' H402'c . . . 144(7) ?
H402'a C402' H402'b . . . 103(4) ?
H402'a C402' H402'c . . . 83(3) ?
H402'b C402' H402'c . . . 109(3) ?
Rb2 O50 C50 . . . 132.9(7) ?
Rb2 O50 C50' . . . 77.1(6) ?
Rb2 O50 Rb1 . . '2 666' 102.4(2) ?
Rb2 O50 Rb2 . . '2 666' 93.4(2) ?
Rb2 O50 Rb3 . . '2 666' 106.9(2) ?
C50 O50 C50' . . . 70.6(9) ?
C50 O50 Rb1 . . '2 666' 94.7(7) ?
C50 O50 Rb2 . . '2 666' 131.6(7) ?
C50 O50 Rb3 . . '2 666' 114.4(7) ?
C50' O50 Rb1 . . '2 666' 156.4(8) ?
C50' O50 Rb2 . . '2 666' 117.4(8) ?
C50' O50 Rb3 . . '2 666' 106.3(8) ?
Rb1 O50 Rb2 '2 666' . '2 666' 86.17(18) ?
Rb1 O50 Rb3 '2 666' . '2 666' 96.5(2) ?
Rb2 O50 Rb3 '2 666' . '2 666' 19.22(6) ?
O50 C50 N50 . . . 124.9(11) ?
O50 C50 C50' . . . 44.8(7) ?
O50 C50 N50' . . . 93.5(10) ?
O50 C50 C501' . . . 171.3(18) ?
O50 C50 H50 . . . 126.3(16) ?
O50 C50 H501'a . . . 136.0(15) ?
N50 C50 C50' . . . 80.4(10) ?
N50 C50 N50' . . . 31.5(7) ?
N50 C50 C501' . . . 47.2(13) ?
N50 C50 H50 . . . 108.6(16) ?
N50 C50 H501'a . . . 98.7(14) ?
C50' C50 N50' . . . 49.0(8) ?
C50' C50 C501' . . . 127.6(17) ?
C50' C50 H50 . . . 170.7(18) ?
C50' C50 H501'a . . . 179.0(17) ?
N50' C50 C501' . . . 78.7(15) ?
N50' C50 H50 . . . 140.1(18) ?
N50' C50 H501'a . . . 130.1(17) ?
C501' C50 H50 . . . 61.4(13) ?
C501' C50 H501'a . . . 51.5(12) ?
H50 C50 H501'a . . . 10.23(15) ?
C50 N50 C501 . . . 118.4(14) ?
C50 N50 C502 . . . 130.5(19) ?
C50 N50 C50' . . . 56.7(9) ?
C50 N50 N50' . . . 77.9(16) ?
C50 N50 C501' . . . 52.7(15) ?
C50 N50 C502' . . . 144.9(12) ?
C50 N50 H501'b . . . 87.7(8) ?
C501 N50 C502 . . . 111(2) ?
C501 N50 C50' . . . 165.7(13) ?
C501 N50 N50' . . . 161(2) ?
C501 N50 C501' . . . 67.2(17) ?
C501 N50 C502' . . . 95.8(14) ?
C501 N50 H501'b . . . 48.5(10) ?
C502 N50 C50' . . . 75.2(15) ?
C502 N50 N50' . . . 53.7(19) ?
C502 N50 C501' . . . 167.7(19) ?
C502 N50 C502' . . . 17.3(18) ?
C502 N50 H501'b . . . 127.9(14) ?
C50' N50 N50' . . . 21.6(13) ?
C50' N50 C501' . . . 109.4(16) ?
C50' N50 C502' . . . 88.2(9) ?
C50' N50 H501'b . . . 138.1(9) ?
N50' N50 C501' . . . 131(2) ?
N50' N50 C502' . . . 67.0(14) ?
N50' N50 H501'b . . . 148.9(17) ?
C501' N50 C502' . . . 162.4(18) ?
C501' N50 H501'b . . . 41.4(10) ?
C502' N50 H501'b . . . 123.7(10) ?
N50 C501 C501' . . . 37.1(10) ?
N50 C501 H501a . . . 108(2) ?
N50 C501 H501b . . . 115.5(16) ?
N50 C501 H501c . . . 117(2) ?
N50 C501 H501'b . . . 62.8(14) ?
N50 C501 H501'c . . . 67.4(14) ?
C501' C501 H501a . . . 71.3(18) ?
C501' C501 H501b . . . 129(2) ?
C501' C501 H501c . . . 123(3) ?
C501' C501 H501'b . . . 41.6(11) ?
C501' C501 H501'c . . . 46.5(13) ?
H501a C501 H501b . . . 104(2) ?
H501a C501 H501c . . . 103.3(17) ?
H501a C501 H501'b . . . 66.8(16) ?
H501a C501 H501'c . . . 57.0(14) ?
H501b C501 H501c . . . 108(3) ?
H501b C501 H501'b . . . 167(3) ?
H501b C501 H501'c . . . 87.1(18) ?
H501c C501 H501'b . . . 82.8(18) ?
H501c C501 H501'c . . . 158(3) ?
H501'b C501 H501'c . . . 80.8(19) ?
N50 C502 N50' . . . 29.7(10) ?
N50 C502 C502' . . . 87(4) ?
N50 C502 H502a . . . 110(3) ?
N50 C502 H502b . . . 110(3) ?
N50 C502 H502c . . . 119(2) ?
N50 C502 H502'a . . . 123(3) ?
N50 C502 H502'b . . . 71.2(16) ?
N50 C502 H502'c . . . 114(2) ?
N50' C502 C502' . . . 108(5) ?
N50' C502 H502a . . . 82(3) ?
N50' C502 H502b . . . 106(3) ?
N50' C502 H502c . . . 142(3) ?
N50' C502 H502'a . . . 121(3) ?
N50' C502 H502'b . . . 97(2) ?
N50' C502 H502'c . . . 138(2) ?
C502' C502 H502a . . . 153(5) ?
C502' C502 H502b . . . 53(3) ?
C502' C502 H502c . . . 79(5) ?
C502' C502 H502'a . . . 54(3) ?
C502' C502 H502'b . . . 19(3) ?
C502' C502 H502'c . . . 79(5) ?
H502a C502 H502b . . . 100(2) ?
H502a C502 H502c . . . 108(3) ?
H502a C502 H502'a . . . 99(2) ?
H502a C502 H502'b . . . 170(3) ?
H502a C502 H502'c . . . 111(3) ?
H502b C502 H502c . . . 107(3) ?
H502b C502 H502'a . . . 14.7(4) ?
H502b C502 H502'b . . . 70(2) ?
H502b C502 H502'c . . . 110(3) ?
H502c C502 H502'a . . . 94(3) ?
H502c C502 H502'b . . . 78(3) ?
H502c C502 H502'c . . . 4.89(18) ?
H502'a C502 H502'b . . . 73(2) ?
H502'a C502 H502'c . . . 98(3) ?
H502'b C502 H502'c . . . 76(2) ?
Rb2 C50' O50 . . . 76.6(7) ?
Rb2 C50' C50 . . . 128.5(10) ?
Rb2 C50' N50 . . . 150.6(8) ?
Rb2 C50' N50' . . . 151.3(10) ?
Rb2 C50' H50' . . . 53.3(6) ?
O50 C50' C50 . . . 64.6(9) ?
O50 C50' N50 . . . 107.3(8) ?
O50 C50' N50' . . . 118.9(10) ?
O50 C50' H50' . . . 122.2(13) ?
C50 C50' N50 . . . 42.9(8) ?
C50 C50' N50' . . . 55.0(9) ?
C50 C50' H50' . . . 171.4(16) ?
N50 C50' N50' . . . 12.3(6) ?
N50 C50' H50' . . . 130.5(12) ?
N50' C50' H50' . . . 118.8(14) ?
C50 N50' N50 . . . 70.6(15) ?
C50 N50' C502 . . . 163.4(16) ?
C50 N50' C50' . . . 76.0(12) ?
C50 N50' C501' . . . 42.1(11) ?
C50 N50' C502' . . . 154.7(13) ?
C50 N50' H502a . . . 142.4(13) ?
N50 N50' C502 . . . 97(2) ?
N50 N50' C50' . . . 146.2(19) ?
N50 N50' C501' . . . 28.6(14) ?
N50 N50' C502' . . . 84.1(16) ?
N50 N50' H502a . . . 137.1(17) ?
C502 N50' C50' . . . 117.2(18) ?
C502 N50' C501' . . . 124.2(18) ?
C502 N50' C502' . . . 18(2) ?
C502 N50' H502a . . . 44.1(18) ?
C50' N50' C501' . . . 118.0(13) ?
C50' N50' C502' . . . 128.9(10) ?
C50' N50' H502a . . . 75.2(8) ?
C501' N50' C502' . . . 112.8(12) ?
C501' N50' H502a . . . 155.5(10) ?
C502' N50' H502a . . . 60.5(8) ?
C50 C501' N50 . . . 80.1(16) ?
C50 C501' C501 . . . 151.9(18) ?
C50 C501' N50' . . . 59.3(12) ?
C50 C501' H50 . . . 59.1(14) ?
C50 C501' H501'a . . . 67.4(16) ?
C50 C501' H501'b . . . 142(2) ?
C50 C501' H501'c . . . 119.8(18) ?
N50 C501' C501 . . . 75.7(17) ?
N50 C501' N50' . . . 20.8(10) ?
N50 C501' H50 . . . 139(2) ?
N50 C501' H501'a . . . 147(2) ?
N50 C501' H501'b . . . 98.4(18) ?
N50 C501' H501'c . . . 97.4(18) ?
C501 C501' N50' . . . 96.3(14) ?
C501 C501' H50 . . . 142.6(18) ?
C501 C501' H501'a . . . 135.9(18) ?
C501 C501' H501'b . . . 56.7(13) ?
C501 C501' H501'c . . . 51.0(13) ?
N50' C501' H50 . . . 118.4(16) ?
N50' C501' H501'a . . . 126.6(18) ?
N50' C501' H501'b . . . 113.2(15) ?
N50' C501' H501'c . . . 108.4(13) ?
H50 C501' H501'a . . . 8.8(2) ?
H50 C501' H501'b . . . 114.5(14) ?
H50 C501' H501'c . . . 101.3(15) ?
H501'a C501' H501'b . . . 106.5(13) ?
H501'a C501' H501'c . . . 99.7(16) ?
H501'b C501' H501'c . . . 97.7(17) ?
N50 C502' C502 . . . 76(4) ?
N50 C502' N50' . . . 28.8(7) ?
N50 C502' H502a . . . 88.5(11) ?
N50 C502' H502b . . . 119.5(14) ?
N50 C502' H502c . . . 113.8(13) ?
N50 C502' H502'a . . . 137.3(14) ?
N50 C502' H502'b . . . 81.8(10) ?
N50 C502' H502'c . . . 110.3(12) ?
C502 C502' N50' . . . 54(4) ?
C502 C502' H502a . . . 19(3) ?
C502 C502' H502b . . . 102(4) ?
C502 C502' H502c . . . 73(4) ?
C502 C502' H502'a . . . 103(4) ?
C502 C502' H502'b . . . 153(4) ?
C502 C502' H502'c . . . 75(4) ?
N50' C502' H502a . . . 62.0(9) ?
N50' C502' H502b . . . 102.6(14) ?
N50' C502' H502c . . . 115.9(16) ?
N50' C502' H502'a . . . 118.0(13) ?
N50' C502' H502'b . . . 108.6(12) ?
N50' C502' H502'c . . . 114.9(15) ?
H502a C502' H502b . . . 83.5(12) ?
H502a C502' H502c . . . 80.2(12) ?
H502a C502' H502'a . . . 84.1(11) ?
H502a C502' H502'b . . . 170.3(14) ?
H502a C502' H502'c . . . 83.9(12) ?
H502b C502' H502c . . . 123.4(16) ?
H502b C502' H502'a . . . 17.9(3) ?
H502b C502' H502'b . . . 101.7(17) ?
H502b C502' H502'c . . . 128.0(16) ?
H502c C502' H502'a . . . 106.2(14) ?
H502c C502' H502'b . . . 103.1(13) ?
H502c C502' H502'c . . . 5.27(8) ?
H502'a C502' H502'b . . . 103.4(17) ?
H502'a C502' H502'c . . . 110.5(14) ?
H502'b C502' H502'c . . . 98.9(12) ?
Rb2 O60 Rb3 . . . 19.25(13) ?
Rb2 O60 C60 . . . 148.6(10) ?
Rb2 O60 O60' . . . 161(2) ?
Rb2 O60 Rb1 . . '2 666' 93.2(4) ?
Rb3 O60 C60 . . . 129.4(10) ?
Rb3 O60 O60' . . . 154(2) ?
Rb3 O60 Rb1 . . '2 666' 111.3(5) ?
C60 O60 O60' . . . 37.8(16) ?
C60 O60 Rb1 . . '2 666' 116.2(10) ?
O60' O60 Rb1 . . '2 666' 78.9(14) ?
Rb3 C60 O60 . . . 34.6(8) ?
Rb3 C60 N60 . . . 90.9(11) ?
Rb3 C60 O60' . . . 59.9(15) ?
Rb3 C60 H60 . . . 122.7(12) ?
O60 C60 N60 . . . 125.0(16) ?
O60 C60 O60' . . . 28.0(13) ?
O60 C60 H60 . . . 90.2(12) ?
N60 C60 O60' . . . 150(2) ?
N60 C60 H60 . . . 143.9(18) ?
O60' C60 H60 . . . 63.1(13) ?
C60 N60 C601 . . . 119.6(17) ?
C60 N60 C602 . . . 116.7(17) ?
C60 N60 H602c . . '2 566' 84.7(12) ?
C601 N60 C602 . . . 123.6(16) ?
C601 N60 H602c . . '2 566' 99.5(17) ?
C602 N60 H602c . . '2 566' 86.1(18) ?
Rb3 C601 O40' . . . 67.9(11) ?
Rb3 C601 N60 . . . 97.5(12) ?
Rb3 C601 H601a . . . 5.0(12) ?
Rb3 C601 H601b . . . 110(3) ?
Rb3 C601 H601c . . . 125(2) ?
O40' C601 N60 . . . 163(2) ?
O40' C601 H601a . . . 63.9(17) ?
O40' C601 H601b . . . 77.6(19) ?
O40' C601 H601c . . . 87.5(18) ?
N60 C601 H601a . . . 101.9(18) ?
N60 C601 H601b . . . 101(2) ?
N60 C601 H601c . . . 108(3) ?
H601a C601 H601b . . . 111(4) ?
H601a C601 H601c . . . 121(3) ?
H601b C601 H601c . . . 111(2) ?
N60 C602 H602a . . . 117(2) ?
N60 C602 H602b . . . 116(3) ?
N60 C602 H602c . . . 110(3) ?
H602a C602 H602b . . . 109(4) ?
H602a C602 H602c . . . 100(3) ?
H602b C602 H602c . . . 103(2) ?
Rb3 O60' O60 . . . 20.6(17) ?
Rb3 O60' C60 . . . 106.8(16) ?
Rb3 O60' H60 . . . 174.2(11) ?
Rb3 O60' Rb1 . . '2 666' 99.2(4) ?
O60 O60' C60 . . . 114(2) ?
O60 O60' H60 . . . 162(2) ?
O60 O60' Rb1 . . '2 666' 90.2(16) ?
C60 O60' H60 . . . 75.9(17) ?
C60 O60' Rb1 . . '2 666' 153.9(17) ?
H60 O60' Rb1 . . '2 666' 78.2(6) ?
C2142 H2142a C2142' . . . 26.9(14) ?
C2142 H2142a H2142'a . . . 84.2(9) ?
C2142' H2142a H2142'a . . . 57.4(10) ?
C2142 H2142b C2142' . . . 9.2(14) ?
C2142 H2142b H2142'b . . . 25.8(12) ?
C2142' H2142b H2142'b . . . 22.2(8) ?
C2142 H2142c C2142' . . . 32.6(16) ?
C2142 H2142c H2142'c . . . 129.6(11) ?
C2142' H2142c H2142'c . . . 97.0(12) ?
C2143 H2143a C2143' . . . 37(3) ?
C2143 H2143a H2143'b . . . 13.3(7) ?
C2143' H2143a H2143'b . . . 32(3) ?
C2143 H2143c C2143' . . . 36(4) ?
C2144 H2144a C2144' . . . 83(2) ?
C2144 H2144a H2144'b . . . 159.5(9) ?
C2144' H2144a H2144'b . . . 108(2) ?
C2144 H2144b H2143'a . . . 93.3(10) ?
C2142 H2142'a C2142' . . . 27.6(12) ?
C2142 H2142'a H2142a . . . 58.9(7) ?
C2142' H2142'a H2142a . . . 86.4(9) ?
C2142 H2142'b C2142' . . . 23(2) ?
C2142 H2142'b H2142b . . . 127(2) ?
C2142' H2142'b H2142b . . . 145.3(12) ?
C2142 H2142'c C2142' . . . 17.2(14) ?
C2142 H2142'c H2142c . . . 33.1(8) ?
C2142' H2142'c H2142c . . . 50.3(11) ?
C2144 H2143'a C2143' . . . 92(3) ?
C2144 H2143'a H2144b . . . 52.4(6) ?
C2143' H2143'a H2144b . . . 144(3) ?
C2143 H2143'b C2143' . . . 81(6) ?
C2143 H2143'b H2143a . . . 136(2) ?
C2143' H2143'b H2143a . . . 112(4) ?
C2143 H2143'c C2143' . . . 27(3) ?
C2144 H2144'b C2144' . . . 63.9(18) ?
C2144 H2144'b H2144a . . . 15.7(7) ?
C2144' H2144'b H2144a . . . 54.5(15) ?
C2144 H2144'c C2144' . . . 54.4(16) ?
C2242 H2242a C2242' . . . 71(2) ?
C2242 H2242a H2242'b . . . 73.8(9) ?
C2242' H2242a H2242'b . . . 141(2) ?
C2242 H2242c C2242' . . . 38.8(12) ?
C2242 H2242c H2242'c . . . 76.9(8) ?
C2242' H2242c H2242'c . . . 38.9(9) ?
C2243 H2243b C2243' . . . 47.3(17) ?
C2243 H2243b H2243'a . . . 47.8(11) ?
C2243 H2243b H2243'b . . . 113.8(13) ?
C2243' H2243b H2243'a . . . 79.0(12) ?
C2243' H2243b H2243'b . . . 69.1(12) ?
H2243'a H2243b H2243'b . . . 142.005(3) ?
C2243 H2243c C2243' . . . 46.2(15) ?
C2243 H2243c H2243'c . . . 115.0(12) ?
C2243' H2243c H2243'c . . . 68.8(9) ?
C2244 H2244b C2244' . . . 61.8(18) ?
C2244 H2244b H2244'a . . . 55.9(14) ?
C2244' H2244b H2244'a . . . 98.4(14) ?
C2244 H2244c C2244' . . . 53(2) ?
C2244 H2244c H2244'c . . . 101.9(17) ?
C2244' H2244c H2244'c . . . 48.8(8) ?
C2242 H2242'b C2242' . . . 52.1(16) ?
C2242 H2242'b H2242a . . . 72.0(8) ?
C2242' H2242'b H2242a . . . 22.3(14) ?
C2242 H2242'c C2242' . . . 51.6(15) ?
C2242 H2242'c H2242c . . . 58.6(8) ?
C2242' H2242'c H2242c . . . 109.4(13) ?
C2243 H2243'a C2243' . . . 51.6(18) ?
C2243 H2243'a H2243b . . . 89.1(16) ?
C2243' H2243'a H2243b . . . 53.9(9) ?
C2243' H2243'b H2243b . . . 48.9(10) ?
C2243 H2243'c C2243' . . . 29.9(12) ?
C2243 H2243'c H2243c . . . 39.3(8) ?
C2243' H2243'c H2243c . . . 69.2(9) ?
C2244 H2244'a C2244' . . . 64.5(19) ?
C2244 H2244'a H2244b . . . 110.4(17) ?
C2244' H2244'a H2244b . . . 65.3(13) ?
C2244' H2244'c H2244c . . . 80.1(12) ?
C2342 H2342a C2342' . . . 25.6(16) ?
C2342 H2342a H2342'a . . . 69.9(15) ?
C2342' H2342a H2342'a . . . 44.7(6) ?
C2342 H2342b C2342' . . . 29(2) ?
C2342 H2342b H2342'a . . . 67.0(15) ?
C2342 H2342b H2342'b . . . 130.7(12) ?
C2342' H2342b H2342'a . . . 83(2) ?
C2342' H2342b H2342'b . . . 102.3(17) ?
H2342'a H2342b H2342'b . . . 134.095(5) ?
C2342 H2342c C2342' . . . 27.5(15) ?
C2342 H2342c H2342'c . . . 68.2(14) ?
C2342' H2342c H2342'c . . . 40.7(6) ?
C2343 H2343a C2343' . . . 50.7(18) ?
C2343 H2343a H2343'b . . . 62.8(9) ?
C2343' H2343a H2343'b . . . 108.6(14) ?
C2343 H2343c C2343' . . . 37.8(14) ?
C2343 H2343c H2343'c . . . 84.2(12) ?
C2343' H2343c H2343'c . . . 46.4(7) ?
C2344 H2344a C2344' . . . 9(3) ?
C2344 H2344a H2344'a . . . 49.8(7) ?
C2344' H2344a H2344'a . . . 41(3) ?
C2344 H2344b C2344' . . . 10(3) ?
C2344 H2344b H2344'b . . . 48.5(6) ?
C2344' H2344b H2344'b . . . 40(2) ?
C2344 H2344c C2344' . . . 15(4) ?
C2344 H2344c H2344'c . . . 105.7(7) ?
C2344' H2344c H2344'c . . . 90(4) ?
C2342 H2342'a C2342' . . . 37.4(15) ?
C2342 H2342'a H2342a . . . 56.4(13) ?
C2342 H2342'a H2342b . . . 61.8(13) ?
C2342' H2342'a H2342a . . . 93.4(8) ?
C2342' H2342'a H2342b . . . 28.1(8) ?
H2342a H2342'a H2342b . . . 117.426(4) ?
C2342' H2342'b H2342b . . . 26.9(7) ?
C2342 H2342'c C2342' . . . 41.1(16) ?
C2342 H2342'c H2342c . . . 72.1(14) ?
C2342' H2342'c H2342c . . . 113.1(8) ?
C2343 H2343'b C2343' . . . 50.6(15) ?
C2343 H2343'b H2343a . . . 87.9(11) ?
C2343' H2343'b H2343a . . . 41.2(11) ?
C2343 H2343'c C2343' . . . 43.3(14) ?
C2343 H2343'c H2343c . . . 53.8(10) ?
C2343' H2343'c H2343c . . . 97.1(10) ?
C2344 H2344'a C2344' . . . 13(4) ?
C2344 H2344'a H2344a . . . 116.4(9) ?
C2344' H2344'a H2344a . . . 128(4) ?
C2344 H2344'b C2344' . . . 13(3) ?
C2344 H2344'b H2344b . . . 118.2(7) ?
C2344' H2344'b H2344b . . . 131(3) ?
C2344 H2344'c C2344' . . . 14(4) ?
C2344 H2344'c H2344c . . . 59.3(7) ?
C2344' H2344'c H2344c . . . 73(4) ?
C201 H201a H201'c . . . 5.7(14) ?
C201 H201c C201' . . . 66(2) ?
C201 H201c H201'b . . . 154.9(13) ?
C201' H201c H201'b . . . 113.7(17) ?
C202 H202c H20' . . . 77(2) ?
C202 H20' C20' . . . 100.3(19) ?
C202 H20' H202c . . . 56.9(12) ?
C20' H20' H202c . . . 154.0(16) ?
C201 H201'b C201' . . . 44(2) ?
C201 H201'b H201c . . . 17.4(9) ?
C201' H201'b H201c . . . 43.0(14) ?
N20 H201'c C201 . . . 77(5) ?
N20 H201'c C201' . . . 63.0(15) ?
N20 H201'c H201a . . . 121.8(5) ?
C201 H201'c C201' . . . 59(5) ?
C201 H201'c H201a . . . 161(5) ?
C201' H201'c H201a . . . 128.2(13) ?
C301 H301c C401' . . '1 655' 120.6(18) ?
C30' H30' O40 . . . 86.5(14) ?
C30' H30' H401b . . . 82.0(12) ?
O40 H30' H401b . . . 166.9(7) ?
C301' H301'b C401 . . . 144(3) ?
C301' H301'b H401c . . . 122.2(17) ?
C401 H301'b H401c . . . 71.5(12) ?
N30 H302'a C302' . . . 23(3) ?
N30 H302'b C302 . . . 63.7(12) ?
N30 H302'b C302' . . . 20.8(17) ?
C302 H302'b C302' . . . 78(2) ?
N30 H302'c C301 . . . 131(3) ?
N30 H302'c C302' . . . 23(2) ?
C301 H302'c C302' . . . 113(4) ?
C40 H40 O40' . . . 139.0(18) ?
C40 H40 C40' . . . 153.6(18) ?
O40' H40 C40' . . . 62(2) ?
C30' H401b C401 . . . 147.1(16) ?
C30' H401b H30' . . . 52.4(10) ?
C401 H401b H30' . . . 109.0(13) ?
C301' H401c C401 . . . 90(2) ?
C301' H401c H301'b . . . 34.9(14) ?
C401 H401c H301'b . . . 60.7(12) ?
C402 H402c C402' . . . 141(5) ?
C402 H402c H402'b . . . 48.2(11) ?
C402' H402c H402'b . . . 102(4) ?
C40' H40' N40' . . . 67.1(15) ?
N40 H402'b C402 . . . 71.4(16) ?
N40 H402'b C402' . . . 163(3) ?
N40 H402'b H402c . . . 165.2(5) ?
C402 H402'b C402' . . . 122(4) ?
C402 H402'b H402c . . . 95.0(15) ?
C402' H402'b H402c . . . 32(3) ?
C50 H50 C501' . . . 59.5(14) ?
C50 H50 H501'a . . . 102.9(10) ?
C501' H50 H501'a . . . 45.2(8) ?
C502 H502a N50' . . . 53.7(19) ?
C502 H502a C502' . . . 8.2(17) ?
N50' H502a C502' . . . 57.5(8) ?
C502 H502b C502' . . . 25(2) ?
C502 H502b H502'a . . . 98.8(18) ?
C502' H502b H502'a . . . 97.5(10) ?
C502 H502c C502' . . . 28(3) ?
C502 H502c H502'c . . . 125.1(16) ?
C502' H502c H502'c . . . 116.8(8) ?
Rb2 H50' C50' . . . 105.6(8) ?
C50 H501'a C501' . . . 61.1(14) ?
C50 H501'a H50 . . . 66.8(10) ?
C501' H501'a H50 . . . 126.0(9) ?
N50 H501'b C501 . . . 68.7(11) ?
N50 H501'b C501' . . . 40.2(11) ?
C501 H501'b C501' . . . 81.7(16) ?
C501 H501'c C501' . . . 82.5(18) ?
C502 H502'a C502' . . . 23(2) ?
C502 H502'a H502b . . . 66.4(17) ?
C502' H502'a H502b . . . 64.6(9) ?
C502 H502'b C502' . . . 7.7(13) ?
C502 H502'c C502' . . . 26(3) ?
C502 H502'c H502c . . . 50.0(15) ?
C502' H502'c H502c . . . 57.9(8) ?
C60 H60 O60' . . . 41.0(12) ?
Rb3 H601a C601 . . . 172.6(18) ?
C602 H602c N60 . . '2 566' 148(2) ?
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
Rb1 Rb2 . . 4.118(2) ?
Rb1 O111 . . 2.845(5) ?
Rb1 O121 . . 2.929(4) ?
Rb1 O20 . . 2.806(8) ?
Rb1 O30 . . 2.781(13) ?
Rb1 O30' . . 2.743(13) ?
Rb1 Rb2 . '2 666' 4.3422(15) ?
Rb1 O50 . '2 666' 2.968(7) ?
Rb1 O60 . '2 666' 3.094(10) ?
Rb1 O60' . '2 666' 3.037(11) ?
Rb2 Rb3 . . 1.021(2) ?
Rb2 O231 . . 2.655(6) ?
Rb2 S23 . . 3.394(2) ?
Rb2 O30 . . 3.167(16) ?
Rb2 O30' . . 2.528(11) ?
Rb2 O40 . . 2.775(10) ?
Rb2 O50 . . 2.595(5) ?
Rb2 C50' . . 2.600(12) ?
Rb2 O60 . . 2.876(14) ?
Rb2 H50' . . 2.1646(18) ?
Rb2 Rb2 . '2 666' 4.129(2) ?
Rb2 O50 . '2 666' 3.060(7) ?
Rb3 O221 . . 2.797(6) ?
Rb3 O231 . . 3.167(6) ?
Rb3 O30' . . 2.956(13) ?
Rb3 O40 . . 2.614(11) ?
Rb3 O40' . . 2.786(16) ?
Rb3 O60 . . 2.338(14) ?
Rb3 C60 . . 3.18(2) ?
Rb3 C601 . . 2.85(3) ?
Rb3 O60' . . 2.877(14) ?
Rb3 H601a . . 1.9248(14) ?
Rb3 O50 . '2 666' 3.054(7) ?
O111 C111 . . 1.347(9) ?
C111 C112 . . 1.408(10) ?
C111 C116 . . 1.410(11) ?
C112 C113 . . 1.394(11) ?
C112 S12 . . 1.779(8) ?
C113 C114 . . 1.387(12) ?
C113 H113 . . .976(7) ?
C114 C1141 . . 1.534(11) ?
C114 C115 . . 1.387(10) ?
C1141 C1142 . . 1.535(9) ?
C1141 C1143 . . 1.539(12) ?
C1141 C1144 . . 1.519(14) ?
C1142 H1142a . . .927(9) ?
C1142 H1142b . . .968(9) ?
C1142 H1142c . . .987(10) ?
C1143 H1143a . . .962(9) ?
C1143 H1143b . . .949(10) ?
C1143 H1143c . . .965(7) ?
C1144 H1144a . . .950(9) ?
C1144 H1144b . . .971(8) ?
C1144 H1144c . . .972(9) ?
C115 C116 . . 1.393(10) ?
C115 H115 . . .974(8) ?
C116 S11 . . 1.789(7) ?
S11 C142 . . 1.782(7) ?
O121 C121 . . 1.357(7) ?
C121 C122 . . 1.409(9) ?
C121 C126 . . 1.397(11) ?
C122 C123 . . 1.385(8) ?
C122 S13 . . 1.786(8) ?
C123 C124 . . 1.406(11) ?
C123 H123 . . .974(6) ?
C124 C1241 . . 1.514(8) ?
C124 C125 . . 1.399(10) ?
C1241 C1242 . . 1.531(13) ?
C1241 C1243 . . 1.528(10) ?
C1241 C1244 . . 1.544(12) ?
C1242 H1242a . . .922(7) ?
C1242 H1242b . . .951(9) ?
C1242 H1242c . . .987(8) ?
C1243 H1243a . . .950(7) ?
C1243 H1243b . . .971(9) ?
C1243 H1243c . . .965(9) ?
C1244 H1244a . . .948(7) ?
C1244 H1244b . . .951(8) ?
C1244 H1244c . . .963(11) ?
C125 C126 . . 1.393(9) ?
C125 H125 . . .994(8) ?
C126 S12 . . 1.802(7) ?
O131 C131 . . 1.345(7) ?
C131 C132 . . 1.399(10) ?
C131 C136 . . 1.413(9) ?
C132 C133 . . 1.407(8) ?
C132 S14 . . 1.773(7) ?
C133 C134 . . 1.375(9) ?
C133 H133 . . .988(7) ?
C134 C1341 . . 1.538(8) ?
C134 C135 . . 1.404(10) ?
C1341 C1342 . . 1.550(12) ?
C1341 C1343 . . 1.524(12) ?
C1341 C1344 . . 1.505(10) ?
C1342 H1342a . . .963(7) ?
C1342 H1342b . . .957(8) ?
C1342 H1342c . . .954(9) ?
C1343 H1343a . . .957(7) ?
C1343 H1343b . . .977(10) ?
C1343 H1343c . . .943(8) ?
C1344 H1344a . . .944(7) ?
C1344 H1344b . . .972(9) ?
C1344 H1344c . . .986(10) ?
C135 C136 . . 1.389(8) ?
C135 H135 . . .965(7) ?
C136 S13 . . 1.785(7) ?
O141 C141 . . 1.325(8) ?
C141 C142 . . 1.417(10) ?
C141 C146 . . 1.412(9) ?
C142 C143 . . 1.390(10) ?
C143 C144 . . 1.400(9) ?
C143 H143 . . .988(8) ?
C144 C1441 . . 1.519(9) ?
C144 C145 . . 1.397(11) ?
C1441 C1442 . . 1.522(13) ?
C1441 C1443 . . 1.491(14) ?
C1441 C1444 . . 1.517(12) ?
C1442 H1442a . . .971(10) ?
C1442 H1442b . . 1.007(11) ?
C1442 H1442c . . .921(10) ?
C1443 H1443a . . .953(9) ?
C1443 H1443b . . .937(14) ?
C1443 H1443c . . 1.014(12) ?
C1444 H1444a . . .952(8) ?
C1444 H1444b . . .963(10) ?
C1444 H1444c . . .954(11) ?
C145 C146 . . 1.386(10) ?
C145 H145 . . .972(6) ?
C146 S14 . . 1.782(8) ?
O211 C211 . . 1.328(9) ?
C211 C212 . . 1.418(11) ?
C211 C216 . . 1.415(10) ?
C212 C213 . . 1.374(11) ?
C212 S22 . . 1.792(8) ?
C213 C214 . . 1.405(11) ?
C213 H213 . . 1.003(8) ?
C214 C2141 . . 1.511(12) ?
C214 C215 . . 1.383(11) ?
C2141 C2142 . . 1.580(18) ?
C2141 C2143 . . 1.701(17) ?
C2141 C2144 . . 1.460(16) ?
C2141 C2142' . . 1.43(2) ?
C2141 C2143' . . 1.24(5) ?
C2141 C2144' . . 1.63(3) ?
C2142 C2142' . . .51(2) ?
C2142 H2142a . . .95(2) ?
C2142 H2142b . . .947(18) ?
C2142 H2142c . . .946(18) ?
C2142 H2142'a . . 1.11(2) ?
C2142 H2142'b . . .52(2) ?
C2142 H2142'c . . 1.334(17) ?
C2143 C2143' . . .67(7) ?
C2143 H2143a . . .963(12) ?
C2143 H2143b . . .938(14) ?
C2143 H2143c . . .936(13) ?
C2143 H2143'b . . .321(13) ?
C2143 H2143'c . . 1.414(15) ?
C2144 C2143' . . 1.71(7) ?
C2144 C2144' . . 1.17(3) ?
C2144 H2144a . . .943(16) ?
C2144 H2144b . . .952(14) ?
C2144 H2144c . . .951(15) ?
C2144 H2143'a . . 1.198(16) ?
C2144 H2144'b . . 1.223(15) ?
C2144 H2144'c . . 1.432(16) ?
C2142' H2142a . . 1.128(18) ?
C2142' H2142b . . 1.425(18) ?
C2142' H2142c . . .73(2) ?
C2142' H2142'a . . .95(2) ?
C2142' H2142'b . . .945(18) ?
C2142' H2142'c . . .946(19) ?
C2143' H2143a . . 1.12(6) ?
C2143' H2143c . . 1.14(6) ?
C2143' H2143'a . . 1.18(6) ?
C2143' H2143'b . . .64(7) ?
C2143' H2143'c . . 1.05(6) ?
C2144' H2144a . . .81(2) ?
C2144' H2144'a . . .96(2) ?
C2144' H2144'b . . .95(3) ?
C2144' H2144'c . . .96(3) ?
C215 C216 . . 1.379(10) ?
C215 H215 . . .969(7) ?
C216 S21 . . 1.788(8) ?
S21 C242 . . 1.785(7) ?
O221 C221 . . 1.363(9) ?
C221 C222 . . 1.406(8) ?
C221 C226 . . 1.388(11) ?
C222 C223 . . 1.377(10) ?
C222 S23 . . 1.779(7) ?
C223 C224 . . 1.395(11) ?
C223 H223 . . .993(6) ?
C224 C2241 . . 1.557(12) ?
C224 C225 . . 1.369(9) ?
C2241 C2242 . . 1.46(2) ?
C2241 C2243 . . 1.42(2) ?
C2241 C2244 . . 1.50(3) ?
C2241 C2242' . . 1.56(3) ?
C2241 C2243' . . 1.587(13) ?
C2241 C2244' . . 1.63(2) ?
C2242 C2244 . . 1.84(3) ?
C2242 C2242' . . .93(3) ?
C2242 H2242a . . .885(17) ?
C2242 H2242b . . .985(13) ?
C2242 H2242c . . .993(17) ?
C2242 H2242'b . . .894(18) ?
C2242 H2242'c . . 1.132(14) ?
C2243 C2243' . . .77(3) ?
C2243 C2244' . . 1.94(2) ?
C2243 H2243a . . .88(2) ?
C2243 H2243b . . 1.045(18) ?
C2243 H2243c . . 1.00(2) ?
C2243 H2243'a . . .774(18) ?
C2243 H2243'c . . 1.44(2) ?
C2244 C2244' . . 1.02(3) ?
C2244 H2244a . . .91(2) ?
C2244 H2244b . . 1.07(3) ?
C2244 H2244c . . .98(3) ?
C2244 H2244'a . . .95(3) ?
C2242' H2242a . . .69(3) ?
C2242' H2242c . . 1.46(3) ?
C2242' H2242'a . . .81(3) ?
C2242' H2242'b . . 1.15(2) ?
C2242' H2242'c . . .97(3) ?
C2243' H2243b . . .789(16) ?
C2243' H2243c . . .961(15) ?
C2243' H2243'a . . .959(17) ?
C2243' H2243'b . . .978(15) ?
C2243' H2243'c . . .958(14) ?
C2244' H2244b . . .879(14) ?
C2244' H2244c . . 1.23(2) ?
C2244' H2244'a . . .957(14) ?
C2244' H2244'b . . .99(2) ?
C2244' H2244'c . . .941(18) ?
C225 C226 . . 1.389(12) ?
C225 H225 . . .989(8) ?
C226 S22 . . 1.794(7) ?
O231 C231 . . 1.339(9) ?
C231 C232 . . 1.394(11) ?
C231 C236 . . 1.411(9) ?
C232 C233 . . 1.381(10) ?
C232 S24 . . 1.794(7) ?
C233 C234 . . 1.392(9) ?
C233 H233 . . .986(8) ?
C234 C2341 . . 1.522(11) ?
C234 C235 . . 1.398(12) ?
C2341 C2342 . . 1.41(2) ?
C2341 C2343 . . 1.49(3) ?
C2341 C2344 . . 1.617(15) ?
C2341 C2342' . . 1.533(13) ?
C2341 C2343' . . 1.48(2) ?
C2341 C2344' . . 1.41(6) ?
C2342 C2342' . . .66(3) ?
C2342 C2344' . . 1.90(6) ?
C2342 H2342a . . .94(3) ?
C2342 H2342b . . 1.02(2) ?
C2342 H2342c . . .95(2) ?
C2342 H2342'a . . 1.06(3) ?
C2342 H2342'c . . .93(2) ?
C2343 C2343' . . .80(3) ?
C2343 C2344' . . 1.95(7) ?
C2343 H2343a . . 1.04(2) ?
C2343 H2343b . . .910(17) ?
C2343 H2343c . . .94(2) ?
C2343 H2343'b . . .923(19) ?
C2343 H2343'c . . 1.162(18) ?
C2344 C2344' . . .25(6) ?
C2344 H2344a . . 1.026(10) ?
C2344 H2344b . . 1.030(14) ?
C2344 H2344c . . .919(11) ?
C2344 H2344'a . . .876(10) ?
C2344 H2344'b . . .875(13) ?
C2344 H2344'c . . 1.029(11) ?
C2342' H2342a . . 1.365(15) ?
C2342' H2342b . . .456(13) ?
C2342' H2342c . . 1.331(13) ?
C2342' H2342'a . . .961(16) ?
C2342' H2342'b . . .986(14) ?
C2342' H2342'c . . .944(13) ?
C2343' H2343a . . .662(16) ?
C2343' H2343c . . 1.302(17) ?
C2343' H2343'a . . 1.006(17) ?
C2343' H2343'b . . .953(14) ?
C2343' H2343'c . . .949(16) ?
C2344' H2344a . . 1.20(5) ?
C2344' H2344b . . 1.19(7) ?
C2344' H2344c . . .93(6) ?
C2344' H2344'a . . 1.01(5) ?
C2344' H2344'b . . 1.00(7) ?
C2344' H2344'c . . .97(6) ?
C235 C236 . . 1.379(10) ?
C235 H235 . . .987(6) ?
C236 S23 . . 1.801(8) ?
O241 C241 . . 1.343(9) ?
C241 C242 . . 1.405(8) ?
C241 C246 . . 1.424(10) ?
C242 C243 . . 1.388(11) ?
C243 C244 . . 1.388(10) ?
C243 H243 . . .957(6) ?
C244 C2441 . . 1.542(11) ?
C244 C245 . . 1.401(8) ?
C2441 C2442 . . 1.532(10) ?
C2441 C2443 . . 1.511(10) ?
C2441 C2444 . . 1.519(11) ?
C2442 H2442a . . .969(10) ?
C2442 H2442b . . .961(8) ?
C2442 H2442c . . .957(9) ?
C2443 H2443a . . .973(10) ?
C2443 H2443b . . .986(9) ?
C2443 H2443c . . .950(8) ?
C2444 H2444a . . .939(11) ?
C2444 H2444b . . .970(9) ?
C2444 H2444c . . .975(8) ?
C245 C246 . . 1.387(11) ?
C245 H245 . . .979(7) ?
C246 S24 . . 1.783(6) ?
O10 C10 . . 1.11(2) ?
C10 N10 . . 1.462(17) ?
C10 H10 . . 1.000(14) ?
N10 C101 . . 1.422(14) ?
N10 C102 . . 1.426(14) ?
C101 H101a . . .957(10) ?
C101 H101b . . .982(8) ?
C101 H101c . . .957(11) ?
C102 H102a . . .972(14) ?
C102 H102b . . 1.001(19) ?
C102 H102c . . .917(18) ?
O20 C20 . . 1.44(2) ?
O20 C20' . . 1.19(3) ?
C20 N20 . . 1.33(2) ?
C20 C20' . . 1.08(4) ?
C20 N20' . . 1.73(3) ?
C20 H20 . . .89(2) ?
N20 C201 . . 1.43(3) ?
N20 C202 . . 1.60(3) ?
N20 C20' . . 1.24(3) ?
N20 N20' . . 1.13(2) ?
N20 C201' . . 1.37(3) ?
N20 H201'c . . 1.467(15) ?
C201 N20' . . 1.78(3) ?
C201 C201' . . .96(4) ?
C201 H201a . . .952(18) ?
C201 H201b . . .91(3) ?
C201 H201c . . .975(18) ?
C201 H201'b . . 1.382(17) ?
C201 H201'c . . .290(18) ?
C202 C20' . . 1.61(4) ?
C202 H202a . . 1.11(3) ?
C202 H202b . . .85(3) ?
C202 H202c . . .86(3) ?
C202 H20' . . 1.00(4) ?
C20' N20' . . 1.78(3) ?
C20' H20' . . 1.09(3) ?
N20' C201' . . 1.39(3) ?
N20' C202' . . 1.20(2) ?
C201' H201c . . .75(3) ?
C201' H201'a . . .86(3) ?
C201' H201'b . . 1.01(3) ?
C201' H201'c . . 1.08(3) ?
C202' H202'a . . .99(2) ?
C202' H202'b . . .97(2) ?
C202' H202'c . . .99(2) ?
O30 C30 . . 1.24(2) ?
O30 O30' . . 1.65(2) ?
C30 N30 . . 1.29(2) ?
C30 O30' . . 1.86(3) ?
C30 C30' . . 1.96(3) ?
C30 N30' . . 1.59(2) ?
C30 C302' . . 1.57(4) ?
C30 H30 . . .95(2) ?
N30 C301 . . 1.63(3) ?
N30 C302 . . 1.43(3) ?
N30 N30' . . 1.36(2) ?
N30 C302' . . .52(4) ?
N30 H302'a . . 1.114(13) ?
N30 H302'b . . 1.387(14) ?
N30 H302'c . . 1.291(14) ?
C301 C302' . . 1.30(4) ?
C301 H301a . . .953(16) ?
C301 H301b . . .95(2) ?
C301 H301c . . 1.01(2) ?
C301 H302'c . . .46(2) ?
C302 N30' . . 1.64(4) ?
C302 C301' . . 1.98(4) ?
C302 C302' . . 1.56(4) ?
C302 H302a . . .98(2) ?
C302 H302b . . 1.00(2) ?
C302 H302c . . .929(18) ?
C302 H302'b . . 1.33(2) ?
O30' C30' . . 1.23(2) ?
O30' O40 . . 1.59(2) ?
C30' N30' . . 1.47(3) ?
C30' O40 . . 1.65(3) ?
C30' H30' . . .955(17) ?
C30' H401b . . 1.193(17) ?
N30' C301' . . 1.53(3) ?
N30' C302' . . 1.86(4) ?
C301' C401 . . 1.64(4) ?
C301' H301'a . . .92(3) ?
C301' H301'b . . .95(4) ?
C301' H301'c . . .95(4) ?
C301' H401c . . 1.41(3) ?
C302' H302'a . . .75(3) ?
C302' H302'b . . 1.14(4) ?
C302' H302'c . . 1.06(4) ?
O40 C40 . . 1.36(2) ?
O40 H30' . . 1.406(14) ?
C40 N40 . . 1.30(2) ?
C40 O40' . . 1.61(3) ?
C40 H40 . . 1.00(2) ?
N40 C401 . . 1.55(3) ?
N40 C402 . . 1.39(2) ?
N40 H402'b . . 1.448(14) ?
C401 H301'b . . .77(2) ?
C401 H401a . . 1.00(2) ?
C401 H401b . . 1.002(15) ?
C401 H401c . . .83(2) ?
C402 C402' . . 1.30(5) ?
C402 H402a . . .963(18) ?
C402 H402b . . .979(18) ?
C402 H402c . . .95(2) ?
C402 H402'b . . .71(2) ?
O40' C40' . . 1.24(3) ?
O40' C601 . . 1.97(4) ?
O40' H40 . . .72(2) ?
C40' N40' . . 1.43(3) ?
C40' H40 . . 1.40(3) ?
C40' H40' . . 1.01(3) ?
N40' C401' . . 1.51(3) ?
N40' C402' . . 1.31(4) ?
N40' H40' . . 1.48(2) ?
C401' H401'a . . .90(3) ?
C401' H401'b . . 1.08(2) ?
C401' H401'c . . .85(4) ?
C401' H301c . '1 455' 1.46(3) ?
C402' H402c . . .42(4) ?
C402' H402'a . . 1.03(4) ?
C402' H402'b . . .77(4) ?
C402' H402'c . . 1.11(5) ?
O50 C50 . . 1.52(2) ?
O50 C50' . . 1.184(15) ?
C50 N50 . . 1.29(2) ?
C50 C50' . . 1.584(17) ?
C50 N50' . . 1.34(2) ?
C50 C501' . . 1.04(3) ?
C50 H50 . . 1.037(14) ?
C50 H501'a . . 1.099(14) ?
N50 C501 . . 1.54(3) ?
N50 C502 . . 1.43(3) ?
N50 C50' . . 1.868(17) ?
N50 N50' . . .713(14) ?
N50 C501' . . .961(19) ?
N50 C502' . . 1.471(18) ?
N50 H501'b . . 1.473(9) ?
C501 C501' . . 1.47(4) ?
C501 H501a . . 1.02(2) ?
C501 H501b . . .96(3) ?
C501 H501c . . .96(2) ?
C501 H501'b . . 1.24(3) ?
C501 H501'c . . 1.15(3) ?
C502 N50' . . 1.16(3) ?
C502 C502' . . .44(4) ?
C502 H502a . . 1.00(4) ?
C502 H502b . . 1.02(3) ?
C502 H502c . . .91(3) ?
C502 H502'a . . 1.10(3) ?
C502 H502'b . . 1.47(4) ?
C502 H502'c . . .97(3) ?
C50' N50' . . 1.233(18) ?
C50' H50' . . .973(10) ?
N50' C501' . . 1.524(17) ?
N50' C502' . . 1.36(2) ?
N50' H502a . . 1.427(10) ?
C501' H50 . . 1.06(2) ?
C501' H501'a . . .931(19) ?
C501' H501'b . . .985(16) ?
C501' H501'c . . 1.07(2) ?
C502' H502a . . 1.407(19) ?
C502' H502b . . .829(12) ?
C502' H502c . . .932(14) ?
C502' H502'a . . .910(12) ?
C502' H502'b . . 1.063(18) ?
C502' H502'c . . .981(14) ?
O60 C60 . . 1.14(2) ?
O60 O60' . . .58(2) ?
C60 N60 . . 1.37(2) ?
C60 O60' . . .76(2) ?
C60 H60 . . 1.130(13) ?
N60 C601 . . 1.67(3) ?
N60 C602 . . 1.52(4) ?
N60 H602c . '2 566' 1.485(18) ?
C601 H601a . . .93(3) ?
C601 H601b . . .96(3) ?
C601 H601c . . .94(4) ?
C602 H602a . . .94(3) ?
C602 H602b . . .97(4) ?
C602 H602c . . 1.01(3) ?
O60' H60 . . 1.039(14) ?
H2142a H2142'a . . .66844(4) ?
H2142b H2142'b . . .54267(4) ?
H2142c H2142'c . . .51462(3) ?
H2143a H2143'b . . .70399(6) ?
H2144a H2144'b . . .29365(2) ?
H2144b H2143'a . . .67619(7) ?
H2242a H2242'b . . .52302(5) ?
H2242c H2242'c . . .81496(6) ?
H2243b H2243'a . . .71529(5) ?
H2243b H2243'b . . .92380(6) ?
H2243c H2243'c . . .68783(4) ?
H2244b H2244'a . . .27095(3) ?
H2244c H2244'c . . .97356(14) ?
H2342a H2342'a . . .91358(6) ?
H2342b H2342'a . . .90157(6) ?
H2342b H2342'b . . .78230(5) ?
H2342c H2342'c . . .63880(4) ?
H2343a H2343'b . . .50694(4) ?
H2343c H2343'c . . .78164(5) ?
H2344a H2344'a . . .27211(2) ?
H2344b H2344'b . . .26961(2) ?
H2344c H2344'c . . .27626(2) ?
H201a H201'c . . .67249(5) ?
H201c H201'b . . .43600(3) ?
H202c H20' . . .73863(9) ?
H30' H401b . . .85974(11) ?
H301'b H401c . . .65073(4) ?
H402c H402'b . . .57157(4) ?
H50 H501'a . . .200296(12) ?
H502b H502'a . . .28216(2) ?
H502c H502'c . . .100920(6) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Rb1 Rb3 4.5052(13) . '2 666' ?
Rb1 Rb3 4.4925(17) . . ?
Rb1 C111 3.897(7) . . ?
Rb1 C112 4.172(7) . . ?
Rb1 C121 3.988(5) . . ?
Rb1 S12 3.443(2) . . ?
Rb1 S23 3.600(2) . '2 666' ?
Rb1 C20 3.701(17) . . ?
Rb1 C20' 3.88(3) . . ?
Rb1 C30 3.61(2) . . ?
Rb1 N30 4.066(14) . . ?
Rb1 C301 3.98(2) . . ?
Rb1 C30' 3.52(2) . . ?
Rb1 N30' 4.16(2) . . ?
Rb1 O40 3.398(15) . . ?
Rb1 C50 3.442(18) . '2 666' ?
Rb1 C50' 4.081(13) . '2 666' ?
Rb1 C501' 4.18(2) . '2 666' ?
Rb1 C60 3.739(15) . '2 666' ?
Rb1 H20 3.6037(10) . . ?
Rb1 H301a 3.8861(11) . . ?
Rb1 H301b 3.3947(11) . . ?
Rb1 H302'c 3.6794(11) . . ?
Rb1 H50 3.2116(11) . '2 666' ?
Rb1 H501'a 3.4033(11) . '2 666' ?
Rb1 H60 3.0025(10) . '2 666' ?
Rb2 Rb3 4.547(2) . '2 666' ?
Rb2 O221 3.319(6) . . ?
Rb2 C231 3.678(8) . . ?
Rb2 C236 3.994(8) . . ?
Rb2 C30 3.79(2) . . ?
Rb2 C30' 3.469(17) . . ?
Rb2 C40 3.675(14) . . ?
Rb2 O40' 3.618(17) . . ?
Rb2 C50 3.794(14) . . ?
Rb2 C50' 3.755(15) . '2 666' ?
Rb2 N50' 3.729(11) . . ?
Rb2 C60 3.89(2) . . ?
Rb2 C601 3.86(3) . . ?
Rb2 O60' 3.434(15) . . ?
Rb2 H30 3.6610(17) . . ?
Rb2 H30' 3.7165(13) . . ?
Rb2 H40 3.8209(13) . . ?
Rb2 H502a 3.7122(18) . . ?
Rb2 H601a 2.9300(18) . . ?
Rb3 Rb3 5.1360(18) . '2 666' ?
Rb3 C221 3.949(8) . . ?
Rb3 S23 3.585(2) . . ?
Rb3 O30 3.959(17) . . ?
Rb3 C30' 3.72(2) . . ?
Rb3 C40 3.216(14) . . ?
Rb3 C40' 3.70(2) . . ?
Rb3 O50 3.381(6) . . ?
Rb3 C50 3.93(2) . '2 666' ?
Rb3 C50' 3.573(12) . . ?
Rb3 C50' 3.573(15) . '2 666' ?
Rb3 N60 3.48(2) . . ?
Rb3 H30' 3.7090(13) . . ?
Rb3 H40 3.1205(10) . . ?
Rb3 H50' 3.1840(13) . . ?
Rb3 H50' 3.8219(15) . '2 666' ?
Rb3 H601b 3.2964(13) . . ?
Rb3 H601c 3.4776(14) . . ?
Rb3 H602c 3.7340(14) . '2 566' ?
O111 C112 2.387(8) . . ?
O111 C116 2.415(9) . . ?
O111 S11 3.027(6) . . ?
O111 O121 2.937(8) . . ?
O111 S12 3.027(5) . . ?
O111 O141 2.585(7) . . ?
C111 C113 2.419(10) . . ?
C111 C114 2.851(10) . . ?
C111 C115 2.441(11) . . ?
C111 S11 2.760(8) . . ?
C111 S12 2.783(8) . . ?
C112 C114 2.449(11) . . ?
C112 C115 2.781(11) . . ?
C112 C116 2.409(11) . . ?
C112 C126 2.776(11) . . ?
C112 H113 2.050(7) . . ?
C113 C1141 2.536(12) . . ?
C113 C115 2.362(11) . . ?
C113 C116 2.744(10) . . ?
C113 S12 2.745(9) . . ?
C114 C1142 2.496(9) . . ?
C114 C1143 2.513(12) . . ?
C114 C1144 2.538(13) . . ?
C114 C116 2.428(10) . . ?
C114 H113 2.034(8) . . ?
C114 H1142b 2.664(5) . . ?
C114 H1142c 2.665(6) . . ?
C114 H115 2.050(7) . . ?
C1141 C115 2.566(10) . . ?
C1141 H113 2.658(9) . . ?
C1141 H1142a 2.086(6) . . ?
C1141 H1142b 2.084(6) . . ?
C1141 H1142c 2.079(7) . . ?
C1141 H1143a 2.086(8) . . ?
C1141 H1143b 2.079(8) . . ?
C1141 H1143c 2.083(7) . . ?
C1141 H1144a 2.080(9) . . ?
C1141 H1144b 2.078(8) . . ?
C1141 H1144c 2.080(8) . . ?
C1142 C1143 2.499(11) . . ?
C1142 C1144 2.479(13) . . ?
C1142 H1143b 2.682(8) . . ?
C1142 H1144a 2.690(10) . . ?
C1142 H1144c 2.690(9) . . ?
C1143 C1144 2.483(13) . . ?
C1143 H1142c 2.684(9) . . ?
C1143 H1144a 2.683(10) . . ?
C1144 C115 2.878(12) . . ?
C1144 H1142a 2.682(9) . . ?
C1144 H1143a 2.649(9) . . ?
C1144 H1143c 2.700(9) . . ?
C1144 H115 2.496(9) . . ?
C115 S11 2.759(7) . . ?
C116 C142 2.838(10) . . ?
C116 H115 2.050(7) . . ?
S11 O141 3.062(6) . . ?
S11 C141 2.792(7) . . ?
S11 C143 2.718(6) . . ?
S11 H143 2.7854(18) . . ?
O121 C122 2.406(7) . . ?
O121 C126 2.406(9) . . ?
O121 S12 3.045(6) . . ?
O121 O131 2.628(7) . . ?
O121 S13 3.025(5) . . ?
C121 C123 2.421(8) . . ?
C121 C124 2.860(8) . . ?
C121 C125 2.438(10) . . ?
C121 S12 2.781(8) . . ?
C121 S13 2.774(8) . . ?
C121 H401a 2.460(8) . . ?
C122 C124 2.454(10) . . ?
C122 C125 2.779(11) . . ?
C122 C126 2.397(11) . . ?
C122 C136 2.831(10) . . ?
C122 H123 2.035(6) . . ?
C123 C1241 2.532(10) . . ?
C123 C125 2.380(11) . . ?
C123 C126 2.746(9) . . ?
C123 S13 2.746(7) . . ?
C124 C1242 2.498(11) . . ?
C124 C1243 2.506(8) . . ?
C124 C1244 2.533(11) . . ?
C124 C126 2.436(8) . . ?
C124 H123 2.060(8) . . ?
C124 H1242b 2.667(7) . . ?
C124 H1242c 2.657(7) . . ?
C124 H125 2.061(7) . . ?
C1241 C125 2.570(9) . . ?
C1241 H123 2.674(8) . . ?
C1241 H1242a 2.061(8) . . ?
C1241 H1242b 2.063(9) . . ?
C1241 H1242c 2.059(8) . . ?
C1241 H1243a 2.082(6) . . ?
C1241 H1243b 2.080(8) . . ?
C1241 H1243c 2.084(7) . . ?
C1241 H1244a 2.077(8) . . ?
C1241 H1244b 2.075(8) . . ?
C1241 H1244c 2.075(9) . . ?
C1242 C1243 2.486(13) . . ?
C1242 C1244 2.468(14) . . ?
C1242 H1243a 2.687(9) . . ?
C1242 H1244a 2.645(10) . . ?
C1242 H1244b 2.660(9) . . ?
C1243 C1244 2.489(12) . . ?
C1243 H1242a 2.682(9) . . ?
C1243 H1244a 2.657(9) . . ?
C1243 H1244c 2.682(8) . . ?
C1244 C125 2.880(9) . . ?
C1244 H1242a 2.627(10) . . ?
C1244 H1242c 2.645(11) . . ?
C1244 H1243a 2.669(8) . . ?
C1244 H125 2.473(7) . . ?
C125 S12 2.745(6) . . ?
C126 H125 2.082(7) . . ?
C126 H401a 2.516(8) . . ?
S12 H50 2.7383(17) . '2 666' ?
S12 H501'a 2.7569(18) . '2 666' ?
O131 C132 2.398(8) . . ?
O131 C136 2.397(7) . . ?
O131 S13 3.051(5) . . ?
O131 O141 2.473(7) . . ?
O131 S14 3.053(5) . . ?
O131 H202c 2.499(4) . . ?
O131 H20' 2.614(4) . . ?
C131 C133 2.433(9) . . ?
C131 C134 2.860(8) . . ?
C131 C135 2.433(8) . . ?
C131 S13 2.790(7) . . ?
C131 S14 2.768(7) . . ?
C132 C134 2.445(8) . . ?
C132 C135 2.765(9) . . ?
C132 C136 2.404(10) . . ?
C132 C146 2.820(11) . . ?
C132 H133 2.074(6) . . ?
C133 C1341 2.578(8) . . ?
C133 C1343 2.895(9) . . ?
C133 C135 2.361(10) . . ?
C133 C136 2.760(10) . . ?
C133 S14 2.740(6) . . ?
C134 C1342 2.523(11) . . ?
C134 C1343 2.533(10) . . ?
C134 C1344 2.488(8) . . ?
C134 C136 2.449(9) . . ?
C134 H133 2.036(7) . . ?
C134 H1344b 2.684(5) . . ?
C134 H1344c 2.688(5) . . ?
C134 H135 2.055(7) . . ?
C1341 C135 2.539(9) . . ?
C1341 H1342a 2.096(7) . . ?
C1341 H1342b 2.082(8) . . ?
C1341 H1342c 2.096(8) . . ?
C1341 H1343a 2.074(7) . . ?
C1341 H1343b 2.077(7) . . ?
C1341 H1343c 2.059(7) . . ?
C1341 H1344a 2.072(5) . . ?
C1341 H1344b 2.072(7) . . ?
C1341 H1344c 2.075(7) . . ?
C1341 H135 2.672(7) . . ?
C1342 C1343 2.474(13) . . ?
C1342 C1344 2.496(13) . . ?
C1342 H1343a 2.675(9) . . ?
C1342 H1343c 2.661(9) . . ?
C1343 C1344 2.466(13) . . ?
C1343 H133 2.499(7) . . ?
C1343 H1342a 2.658(9) . . ?
C1343 H1342b 2.656(10) . . ?
C1343 H1344a 2.670(8) . . ?
C1344 H1342a 2.697(10) . . ?
C1344 H1343a 2.651(9) . . ?
C1344 H1343b 2.673(9) . . ?
C135 S13 2.729(7) . . ?
C136 H135 2.035(6) . . ?
S13 H135 2.7888(17) . . ?
O141 C142 2.392(9) . . ?
O141 C146 2.401(8) . . ?
O141 S14 3.060(5) . . ?
C141 C143 2.446(10) . . ?
C141 C144 2.879(9) . . ?
C141 C145 2.441(9) . . ?
C141 S14 2.778(7) . . ?
C142 C144 2.447(9) . . ?
C142 C145 2.760(9) . . ?
C142 C146 2.400(10) . . ?
C142 H143 2.059(7) . . ?
C143 C1441 2.543(9) . . ?
C143 C1444 2.968(10) . . ?
C143 C145 2.371(10) . . ?
C143 C146 2.759(11) . . ?
C143 H1444c 2.691(7) . . ?
C144 C1442 2.472(13) . . ?
C144 C1443 2.504(12) . . ?
C144 C1444 2.495(11) . . ?
C144 C146 2.442(11) . . ?
C144 H143 2.063(7) . . ?
C144 H1442b 2.683(7) . . ?
C144 H1442c 2.680(7) . . ?
C144 H1444b 2.684(6) . . ?
C144 H1444c 2.686(7) . . ?
C144 H145 2.040(7) . . ?
C1441 C145 2.563(10) . . ?
C1441 H143 2.691(6) . . ?
C1441 H1442a 2.089(7) . . ?
C1441 H1442b 2.084(7) . . ?
C1441 H1442c 2.078(6) . . ?
C1441 H1443a 2.065(6) . . ?
C1441 H1443b 2.054(7) . . ?
C1441 H1443c 2.062(7) . . ?
C1441 H1444a 2.060(7) . . ?
C1441 H1444b 2.057(6) . . ?
C1441 H1444c 2.055(7) . . ?
C1442 C1443 2.463(16) . . ?
C1442 C1444 2.451(13) . . ?
C1442 H1444a 2.657(9) . . ?
C1442 H1444c 2.625(11) . . ?
C1443 C1444 2.430(19) . . ?
C1443 C145 2.873(11) . . ?
C1443 H1442a 2.686(12) . . ?
C1443 H1444a 2.598(14) . . ?
C1443 H1444b 2.647(15) . . ?
C1443 H145 2.490(10) . . ?
C1444 H1442a 2.638(9) . . ?
C1444 H1442b 2.615(8) . . ?
C1444 H1443a 2.613(11) . . ?
C1444 H1443c 2.631(12) . . ?
C145 S14 2.724(8) . . ?
C146 H145 2.046(7) . . ?
O211 C212 2.408(9) . . ?
O211 C216 2.407(8) . . ?
O211 S21 3.035(5) . . ?
O211 O221 2.630(6) . . ?
O211 S22 3.065(6) . . ?
O211 O241 2.533(8) . . ?
O211 H402b 2.644(4) . . ?
O211 H40' 2.650(6) . . ?
C211 C213 2.444(11) . . ?
C211 C214 2.879(11) . . ?
C211 C215 2.443(10) . . ?
C211 S21 2.767(7) . . ?
C211 S22 2.787(8) . . ?
C212 C214 2.434(11) . . ?
C212 C215 2.742(10) . . ?
C212 C216 2.387(10) . . ?
C212 C226 2.827(8) . . ?
C212 H213 2.069(8) . . ?
C213 C2141 2.536(12) . . ?
C213 C2142 2.91(2) . . ?
C213 C215 2.360(11) . . ?
C213 C216 2.746(11) . . ?
C213 S22 2.717(8) . . ?
C213 H2142a 2.605(8) . . ?
C214 C2142 2.43(2) . . ?
C214 C2143 2.590(14) . . ?
C214 C2144 2.514(16) . . ?
C214 C2142' 2.54(2) . . ?
C214 C2143' 2.32(5) . . ?
C214 C2144' 2.53(3) . . ?
C214 C216 2.427(11) . . ?
C214 H213 2.069(8) . . ?
C214 H2142a 2.608(7) . . ?
C214 H2142b 2.607(8) . . ?
C214 H2144a 2.681(8) . . ?
C214 H2144b 2.682(6) . . ?
C214 H2142'a 2.694(8) . . ?
C214 H2142'b 2.693(8) . . ?
C214 H2143'a 2.444(6) . . ?
C214 H2143'b 2.445(7) . . ?
C214 H215 2.013(8) . . ?
C2141 C215 2.548(13) . . ?
C2141 H213 2.675(9) . . ?
C2141 H2142a 2.112(8) . . ?
C2141 H2142b 2.110(8) . . ?
C2141 H2142c 2.023(10) . . ?
C2141 H2143a 2.199(10) . . ?
C2141 H2143b 2.206(11) . . ?
C2141 H2143c 2.162(10) . . ?
C2141 H2144a 1.972(10) . . ?
C2141 H2144b 1.968(7) . . ?
C2141 H2144c 2.052(9) . . ?
C2141 H2142'a 1.932(9) . . ?
C2141 H2142'b 1.932(8) . . ?
C2141 H2142'c 2.065(10) . . ?
C2141 H2143'a 1.680(7) . . ?
C2141 H2143'b 1.686(10) . . ?
C2141 H2143'c 1.803(9) . . ?
C2141 H2144'a 2.177(11) . . ?
C2141 H2144'b 2.170(10) . . ?
C2141 H2144'c 2.136(10) . . ?
C2141 H215 2.678(10) . . ?
C2142 C2143 2.64(2) . . ?
C2142 C2144 2.70(2) . . ?
C2142 C2143' 2.45(5) . . ?
C2142 C2144' 2.26(3) . . ?
C2142 H2143'c 2.686(14) . . ?
C2142 H2144'a 2.26(2) . . ?
C2142 H2144'c 2.502(18) . . ?
C2143 C2144 2.38(2) . . ?
C2143 C2142' 2.25(2) . . ?
C2143 H2144b 2.383(14) . . ?
C2143 H2144c 2.599(15) . . ?
C2143 H2142'a 2.194(11) . . ?
C2143 H2142'c 2.508(14) . . ?
C2143 H2143'a 1.742(14) . . ?
C2144 C2142' 2.49(2) . . ?
C2144 C215 2.920(16) . . ?
C2144 H2143a 2.516(17) . . ?
C2144 H2143c 2.495(16) . . ?
C2144 H2142'c 2.691(14) . . ?
C2144 H2143'b 2.310(17) . . ?
C2144 H2143'c 1.637(15) . . ?
C2144 H2144'a 2.121(13) . . ?
C2144 H215 2.536(14) . . ?
C2142' C2143' 2.08(5) . . ?
C2142' C2144' 2.25(3) . . ?
C2142' H2143b 2.42(2) . . ?
C2142' H2143c 2.354(16) . . ?
C2142' H2144c 2.637(16) . . ?
C2142' H2143'b 2.424(18) . . ?
C2142' H2143'c 2.238(14) . . ?
C2142' H2144'a 2.45(2) . . ?
C2142' H2144'c 2.37(2) . . ?
C2143' C2144' 2.49(7) . . ?
C2143' H2142c 2.57(6) . . ?
C2143' H2143b 1.55(6) . . ?
C2143' H2144a 2.58(7) . . ?
C2143' H2144b 1.77(6) . . ?
C2143' H2144c 2.00(7) . . ?
C2143' H2142'a 2.30(5) . . ?
C2143' H2142'c 2.36(6) . . ?
C2143' H2144'c 2.67(7) . . ?
C2144' C215 2.88(3) . . ?
C2144' H2142b 2.25(2) . . ?
C2144' H2142c 2.41(3) . . ?
C2144' H2144b 2.05(3) . . ?
C2144' H2144c 1.60(2) . . ?
C2144' H2142'b 2.25(3) . . ?
C2144' H2142'c 2.53(3) . . ?
C2144' H2143'a 2.29(3) . . ?
C2144' H2143'c 2.44(3) . . ?
C2144' H215 2.52(3) . . ?
C215 S21 2.737(8) . . ?
C215 H2144'b 2.658(8) . . ?
C216 C242 2.772(11) . . ?
C216 H215 2.047(7) . . ?
S21 O241 3.024(4) . . ?
S21 C241 2.760(6) . . ?
S21 C243 2.746(8) . . ?
S21 H243 2.799(2) . . ?
O221 C222 2.399(7) . . ?
O221 C226 2.402(10) . . ?
O221 S22 3.032(6) . . ?
O221 S23 3.013(4) . . ?
C221 C223 2.408(9) . . ?
C221 C224 2.817(11) . . ?
C221 C225 2.407(12) . . ?
C221 S22 2.766(7) . . ?
C221 S23 2.772(7) . . ?
C222 C224 2.425(11) . . ?
C222 C225 2.755(10) . . ?
C222 C226 2.400(9) . . ?
C222 C236 2.724(11) . . ?
C222 H223 2.041(6) . . ?
C223 C2241 2.553(12) . . ?
C223 C2243 2.93(2) . . ?
C223 C225 2.361(9) . . ?
C223 C226 2.751(8) . . ?
C223 S23 2.735(8) . . ?
C223 H2243b 2.639(6) . . ?
C224 C2242 2.47(2) . . ?
C224 C2243 2.396(18) . . ?
C224 C2244 2.48(3) . . ?
C224 C2242' 2.48(3) . . ?
C224 C2243' 2.666(14) . . ?
C224 C2244' 2.65(2) . . ?
C224 C226 2.415(10) . . ?
C224 H223 2.078(7) . . ?
C224 H2242a 2.670(9) . . ?
C224 H2242b 2.664(9) . . ?
C224 H2243a 2.622(7) . . ?
C224 H2243b 2.628(6) . . ?
C224 H2242'a 2.682(8) . . ?
C224 H2242'b 2.678(9) . . ?
C224 H225 2.056(6) . . ?
C2241 C225 2.572(11) . . ?
C2241 H2242a 1.987(10) . . ?
C2241 H2242b 1.989(9) . . ?
C2241 H2242c 2.018(10) . . ?
C2241 H2243a 2.005(9) . . ?
C2241 H2243b 2.001(7) . . ?
C2241 H2243c 1.992(7) . . ?
C2241 H2244a 2.111(7) . . ?
C2241 H2244b 2.115(8) . . ?
C2241 H2244c 2.091(9) . . ?
C2241 H2242'a 2.124(9) . . ?
C2241 H2242'b 2.123(10) . . ?
C2241 H2242'c 2.050(10) . . ?
C2241 H2243'a 2.122(8) . . ?
C2241 H2243'b 2.118(7) . . ?
C2241 H2243'c 2.208(7) . . ?
C2241 H2244'a 2.170(8) . . ?
C2241 H2244'b 2.173(10) . . ?
C2241 H2244'c 2.207(9) . . ?
C2242 C2243 2.65(3) . . ?
C2242 C2243' 2.47(2) . . ?
C2242 C2244' 2.52(3) . . ?
C2242 H2244a 1.981(15) . . ?
C2242 H2244c 2.188(18) . . ?
C2242 H2242'a 1.688(15) . . ?
C2242 H2243'b 2.699(15) . . ?
C2243 C2244 2.47(3) . . ?
C2243 C2242' 2.44(4) . . ?
C2243 H2244b 2.692(16) . . ?
C2243 H2244c 2.69(2) . . ?
C2243 H2243'b 1.65(2) . . ?
C2243 H2244'b 1.954(19) . . ?
C2243 H2244'c 2.26(2) . . ?
C2244 C2242' 2.53(4) . . ?
C2244 C2243' 2.80(2) . . ?
C2244 C225 2.78(3) . . ?
C2244 H2242a 2.69(3) . . ?
C2244 H2242b 1.70(3) . . ?
C2244 H2242c 2.05(3) . . ?
C2244 H2242'b 2.58(3) . . ?
C2244 H2242'c 2.60(3) . . ?
C2244 H2244'b 1.95(3) . . ?
C2244 H2244'c 1.51(2) . . ?
C2244 H225 2.40(2) . . ?
C2242' C2243' 2.03(3) . . ?
C2242' C2244' 2.98(4) . . ?
C2242' H2242b 1.86(2) . . ?
C2242' H2243b 2.50(3) . . ?
C2242' H2243c 2.62(3) . . ?
C2242' H2243'b 1.96(3) . . ?
C2242' H2243'c 2.38(3) . . ?
C2243' C2244' 2.48(2) . . ?
C2243' H223 2.622(15) . . ?
C2243' H2242c 2.610(15) . . ?
C2243' H2243a 1.592(17) . . ?
C2243' H2242'a 2.275(16) . . ?
C2243' H2242'c 2.280(17) . . ?
C2243' H2244'b 2.669(14) . . ?
C2243' H2244'c 2.650(14) . . ?
C2244' H2242b 2.64(2) . . ?
C2244' H2242c 2.62(2) . . ?
C2244' H2243a 2.025(18) . . ?
C2244' H2243c 2.190(15) . . ?
C2244' H2244a 1.871(18) . . ?
C2244' H2243'a 2.656(16) . . ?
C225 S22 2.758(8) . . ?
C225 H2244a 2.665(9) . . ?
C226 H225 2.041(8) . . ?
O231 C232 2.403(10) . . ?
O231 C236 2.381(7) . . ?
O231 S23 3.015(5) . . ?
O231 O241 2.575(5) . . ?
O231 S24 3.034(6) . . ?
C231 C233 2.422(12) . . ?
C231 C234 2.845(10) . . ?
C231 C235 2.427(9) . . ?
C231 S23 2.792(7) . . ?
C231 S24 2.758(7) . . ?
C232 C234 2.423(9) . . ?
C232 C235 2.750(9) . . ?
C232 C236 2.391(10) . . ?
C232 C246 2.834(8) . . ?
C232 H233 2.047(8) . . ?
C233 C2341 2.559(10) . . ?
C233 C2343' 2.801(18) . . ?
C233 C235 2.376(11) . . ?
C233 C236 2.758(12) . . ?
C233 S24 2.746(7) . . ?
C233 H2343'b 2.664(8) . . ?
C234 C2342 2.531(19) . . ?
C234 C2343 2.56(2) . . ?
C234 C2344 2.500(14) . . ?
C234 C2342' 2.436(12) . . ?
C234 C2343' 2.46(2) . . ?
C234 C2344' 2.41(6) . . ?
C234 C236 2.430(11) . . ?
C234 H233 2.063(7) . . ?
C234 H2342'a 2.638(5) . . ?
C234 H2342'b 2.637(6) . . ?
C234 H2343'a 2.665(8) . . ?
C234 H2343'b 2.666(8) . . ?
C234 H2344'a 2.655(8) . . ?
C234 H2344'b 2.655(7) . . ?
C234 H235 2.086(8) . . ?
C2341 C235 2.536(12) . . ?
C2341 H2342a 1.963(7) . . ?
C2341 H2342b 1.965(7) . . ?
C2341 H2342c 2.085(6) . . ?
C2341 H2343a 2.020(9) . . ?
C2341 H2343b 2.016(8) . . ?
C2341 H2343c 2.107(9) . . ?
C2341 H2344a 2.253(9) . . ?
C2341 H2344b 2.254(9) . . ?
C2341 H2344c 2.153(9) . . ?
C2341 H2342'a 2.101(7) . . ?
C2341 H2342'b 2.103(8) . . ?
C2341 H2342'c 2.041(6) . . ?
C2341 H2343'a 2.051(9) . . ?
C2341 H2343'b 2.047(8) . . ?
C2341 H2343'c 2.054(10) . . ?
C2341 H2344'a 2.041(9) . . ?
C2341 H2344'b 2.043(9) . . ?
C2341 H2344'c 2.038(9) . . ?
C2342 C2343 2.55(3) . . ?
C2342 C2344 2.10(2) . . ?
C2342 C2343' 2.43(3) . . ?
C2342 H2344b 2.38(2) . . ?
C2342 H2344c 2.28(2) . . ?
C2342 H2342'b 1.64(2) . . ?
C2342 H2343'c 2.59(3) . . ?
C2342 H2344'b 2.12(2) . . ?
C2342 H2344'c 2.13(2) . . ?
C2343 C2344 2.13(3) . . ?
C2343 C2342' 2.70(2) . . ?
C2343 H2344a 2.36(2) . . ?
C2343 H2344c 2.32(2) . . ?
C2343 H2343'a 1.80(2) . . ?
C2343 H2344'a 2.10(2) . . ?
C2343 H2344'c 2.17(2) . . ?
C2344 C2342' 2.621(17) . . ?
C2344 C2343' 2.64(2) . . ?
C2344 C235 2.979(15) . . ?
C2344 H2342a 2.124(11) . . ?
C2344 H2342c 2.479(10) . . ?
C2344 H2343b 2.164(12) . . ?
C2344 H2343c 2.494(13) . . ?
C2342' C2343' 2.38(2) . . ?
C2342' C2344' 2.41(6) . . ?
C2342' H2343'a 2.513(14) . . ?
C2342' H2343'c 2.626(16) . . ?
C2342' H2344'b 2.667(13) . . ?
C2343' C2344' 2.43(7) . . ?
C2343' H233 2.424(14) . . ?
C2343' H2343b 1.613(15) . . ?
C2343' H2342'b 2.568(17) . . ?
C2343' H2342'c 2.555(15) . . ?
C2343' H2344'c 2.692(17) . . ?
C2344' C235 2.97(7) . . ?
C2344' H2342a 2.01(6) . . ?
C2344' H2342c 2.28(5) . . ?
C2344' H2343b 2.07(7) . . ?
C2344' H2343c 2.31(7) . . ?
C2344' H2342'a 2.66(6) . . ?
C2344' H2342'c 2.61(5) . . ?
C2344' H2343'c 2.68(7) . . ?
C235 S23 2.746(9) . . ?
C236 H235 2.027(6) . . ?
S23 H235 2.782(2) . . ?
O241 C242 2.402(8) . . ?
O241 C246 2.420(9) . . ?
O241 S24 3.067(5) . . ?
C241 C243 2.435(10) . . ?
C241 C244 2.867(11) . . ?
C241 C245 2.450(11) . . ?
C241 S24 2.784(6) . . ?
C242 C244 2.436(11) . . ?
C242 C245 2.766(10) . . ?
C242 C246 2.402(8) . . ?
C242 H243 2.020(7) . . ?
C243 C2441 2.557(11) . . ?
C243 C2444 2.953(13) . . ?
C243 C245 2.373(8) . . ?
C243 C246 2.756(8) . . ?
C243 H2444c 2.662(7) . . ?
C244 C2442 2.499(11) . . ?
C244 C2443 2.539(12) . . ?
C244 C2444 2.502(12) . . ?
C244 C246 2.437(10) . . ?
C244 H243 2.038(6) . . ?
C244 H2444b 2.690(7) . . ?
C244 H2444c 2.687(7) . . ?
C244 H245 2.071(6) . . ?
C2441 C245 2.573(10) . . ?
C2441 H2442a 2.084(7) . . ?
C2441 H2442b 2.095(5) . . ?
C2441 H2442c 2.079(7) . . ?
C2441 H2443a 2.085(7) . . ?
C2441 H2443b 2.080(6) . . ?
C2441 H2443c 2.086(5) . . ?
C2441 H2444a 2.066(7) . . ?
C2441 H2444b 2.069(7) . . ?
C2441 H2444c 2.078(6) . . ?
C2442 C2443 2.474(9) . . ?
C2442 C2444 2.469(13) . . ?
C2442 H2443a 2.683(7) . . ?
C2442 H2443b 2.669(6) . . ?
C2442 H2444a 2.675(9) . . ?
C2442 H2444c 2.671(10) . . ?
C2443 C2444 2.464(12) . . ?
C2443 C245 2.896(13) . . ?
C2443 H2442a 2.666(7) . . ?
C2443 H2442c 2.681(7) . . ?
C2443 H2444a 2.654(8) . . ?
C2443 H2444b 2.692(9) . . ?
C2443 H245 2.538(9) . . ?
C2444 H2442a 2.663(10) . . ?
C2444 H2442b 2.684(9) . . ?
C2444 H2443a 2.677(9) . . ?
C245 S24 2.730(7) . . ?
C246 H245 2.041(8) . . ?
S24 H245 2.794(2) . . ?
O10 N10 2.18(2) . . ?
O10 C102 2.79(2) . . ?
O10 H1144c 2.640(11) . '1 565' ?
O10 H2443c 2.69(2) . . ?
O10 H10 1.899(17) . . ?
O10 H102c 2.567(18) . . ?
C10 C101 2.389(19) . . ?
C10 C102 2.58(2) . . ?
C10 H101a 2.300(14) . . ?
N10 H10 2.103(6) . . ?
N10 H101a 1.929(7) . . ?
N10 H101b 1.959(7) . . ?
N10 H101c 2.017(7) . . ?
N10 H102a 1.886(7) . . ?
N10 H102b 1.892(6) . . ?
N10 H102c 2.001(6) . . ?
C101 C102 2.477(19) . . ?
C101 H10 2.469(11) . . ?
C101 H102b 2.441(9) . . ?
C102 H101b 2.620(18) . . ?
O20 N20 2.332(17) . . ?
O20 C202 2.67(4) . . ?
O20 N20' 2.63(3) . . ?
O20 C202' 2.86(2) . . ?
O20 O60' 2.798(15) . '2 666' ?
O20 H20 2.000(12) . . ?
O20 H202c 2.668(10) . . ?
O20 H20' 2.004(10) . . ?
O20 H202'b 2.579(8) . . ?
O20 H60 2.113(8) . '2 666' ?
C20 C201 2.36(3) . . ?
C20 C202 2.49(4) . . ?
C20 C201' 2.57(3) . . ?
C20 C202' 2.18(2) . . ?
C20 H201b 2.364(18) . . ?
C20 H202c 2.663(18) . . ?
C20 H20' 1.942(18) . . ?
C20 H201'c 2.431(17) . . ?
C20 H202'a 2.687(14) . . ?
C20 H202'b 2.383(13) . . ?
N20 C202' 2.22(2) . . ?
N20 H20 2.006(16) . . ?
N20 H201a 1.908(14) . . ?
N20 H201b 1.926(17) . . ?
N20 H201c 2.004(15) . . ?
N20 H202a 2.065(16) . . ?
N20 H202b 2.068(17) . . ?
N20 H202c 2.026(15) . . ?
N20 H20' 1.535(15) . . ?
N20 H201'a 1.669(15) . . ?
N20 H201'b 2.312(14) . . ?
N20 H202'c 2.675(11) . . ?
C201 C202 2.68(4) . . ?
C201 C20' 2.65(4) . . ?
C201 C202' 2.73(3) . . ?
C201 H20 2.60(2) . . ?
C201 H202a 2.55(3) . . ?
C201 H201'a 1.59(3) . . ?
C202 N20' 2.23(3) . . ?
C202 C201' 2.22(4) . . ?
C202 C40' 2.60(4) . '1 655' ?
C202 N40' 2.27(4) . '1 655' ?
C202 C401' 2.65(5) . '1 655' ?
C202 C402' 2.59(6) . '1 655' ?
C202 H201'a 1.81(3) . . ?
C202 H201'c 2.61(3) . . ?
C202 H401'a 2.45(3) . '1 655' ?
C202 H402'c 1.89(4) . '1 655' ?
C20' C201' 2.54(4) . . ?
C20' C202' 2.47(3) . . ?
C20' H20 1.95(3) . . ?
C20' H202a 2.58(3) . . ?
C20' H202b 1.90(3) . . ?
C20' H202c 1.79(3) . . ?
C20' H201'a 2.67(3) . . ?
C20' H201'c 2.67(3) . . ?
C20' H202'b 2.57(2) . . ?
C20' H401'a 2.67(3) . '1 655' ?
N20' C601 2.60(4) . '1 655' ?
N20' H20 2.30(3) . . ?
N20' H201a 2.597(15) . . ?
N20' H201b 2.076(18) . . ?
N20' H201c 1.93(2) . . ?
N20' H202a 2.648(17) . . ?
N20' H202b 2.29(2) . . ?
N20' H20' 2.426(18) . . ?
N20' H201'a 1.94(2) . . ?
N20' H201'b 2.04(2) . . ?
N20' H201'c 1.977(15) . . ?
N20' H202'a 1.958(17) . . ?
N20' H202'b 1.917(17) . . ?
N20' H202'c 1.549(16) . . ?
N20' H601c 1.81(2) . '1 655' ?
C201' C202' 2.46(3) . . ?
C201' H201a 1.59(2) . . ?
C201' H201b 1.73(3) . . ?
C201' H202a 2.01(3) . . ?
C201' H202b 2.53(3) . . ?
C201' H20' 2.64(3) . . ?
C201' H202'c 2.49(2) . . ?
C201' H601c 2.49(2) . '1 655' ?
C202' N60 2.47(2) . '1 655' ?
C202' C601 2.38(4) . '1 655' ?
C202' C602 2.24(4) . '1 655' ?
C202' H20 2.49(2) . . ?
C202' H201b 2.68(2) . . ?
C202' H601b 2.61(2) . '1 655' ?
C202' H601c 1.83(2) . '1 655' ?
C202' H602b 1.611(18) . '1 655' ?
C202' H602c 2.67(2) . '1 655' ?
O30 N30 2.286(17) . . ?
O30 C301 2.88(3) . . ?
O30 C30' 2.44(2) . . ?
O30 N30' 2.65(2) . . ?
O30 C302' 2.45(4) . . ?
O30 O60' 2.918(18) . '2 666' ?
O30 H30 1.913(13) . . ?
O30 H301a 2.614(16) . . ?
O30 H302'a 2.527(14) . . ?
O30 H302'c 2.471(14) . . ?
O30 H502a 2.570(10) . . ?
O30 H50' 2.190(10) . . ?
O30 H60 2.699(15) . '2 666' ?
C30 C301 2.50(3) . . ?
C30 C302 2.41(3) . . ?
C30 H301a 2.56(2) . . ?
C30 H302a 2.683(17) . . ?
C30 H302'a 1.68(2) . . ?
C30 H302'b 2.65(2) . . ?
C30 H302'c 2.08(2) . . ?
N30 O30' 2.83(2) . . ?
N30 C30' 2.50(3) . . ?
N30 C301' 2.63(3) . . ?
N30 H30 1.846(13) . . ?
N30 H301a 2.108(14) . . ?
N30 H301b 2.066(14) . . ?
N30 H301c 2.341(15) . . ?
N30 H302a 2.114(13) . . ?
N30 H302b 2.004(14) . . ?
N30 H302c 1.966(10) . . ?
C301 C302 2.60(3) . . ?
C301 N30' 2.85(3) . . ?
C301 C401' 2.16(4) . '1 655' ?
C301 H302'a 1.74(2) . . ?
C301 H302'b 1.52(2) . . ?
C301 H401'a 1.65(2) . '1 655' ?
C301 H401'b 2.41(2) . '1 655' ?
C301 H401'c 2.19(2) . '1 655' ?
C302 H30 2.44(2) . . ?
C302 H301'a 2.218(18) . . ?
C302 H301'c 1.95(2) . . ?
C302 H302'a 1.812(18) . . ?
C302 H302'c 2.45(2) . . ?
O30' N30' 2.32(3) . . ?
O30' C40 2.85(2) . . ?
O30' H30 2.095(13) . . ?
O30' H30' 1.915(10) . . ?
O30' H401b 2.405(10) . . ?
C30' C301' 2.37(4) . . ?
C30' C40 2.45(3) . . ?
C30' N40 2.59(2) . . ?
C30' C401 2.11(2) . . ?
C30' H30 1.977(19) . . ?
C30' H301'b 2.192(17) . . ?
C30' H401a 2.255(14) . . ?
N30' C401 2.35(3) . . ?
N30' H30 1.690(17) . . ?
N30' H302a 1.77(3) . . ?
N30' H302b 2.58(2) . . ?
N30' H302c 1.96(2) . . ?
N30' H30' 2.11(2) . . ?
N30' H301'a 2.157(18) . . ?
N30' H301'b 1.998(18) . . ?
N30' H301'c 2.02(2) . . ?
N30' H302'a 2.32(2) . . ?
N30' H302'b 2.36(2) . . ?
N30' H302'c 2.49(2) . . ?
N30' H401a 2.52(2) . . ?
N30' H401b 1.61(2) . . ?
N30' H401c 2.626(17) . . ?
C301' H302a 1.66(3) . . ?
C301' H302c 1.81(4) . . ?
C301' H30' 2.40(4) . . ?
C301' H401a 2.09(4) . . ?
C301' H401b 1.55(4) . . ?
C302' H30 2.15(4) . . ?
C302' H301a 1.75(3) . . ?
C302' H301b 1.95(4) . . ?
C302' H301c 1.94(4) . . ?
C302' H302a 2.33(4) . . ?
C302' H302b 1.86(4) . . ?
C302' H302c 2.11(3) . . ?
O40 N40 2.276(16) . . ?
O40 C401 2.80(2) . . ?
O40 O40' 2.35(3) . . ?
O40 H40 2.060(16) . . ?
O40 H401b 2.252(14) . . ?
C40 C401 2.51(3) . . ?
C40 C402 2.30(2) . . ?
C40 C40' 2.33(4) . . ?
C40 N40' 2.74(3) . . ?
C40 C402' 2.57(3) . . ?
C40 H30' 1.66(2) . . ?
C40 H401b 2.38(2) . . ?
C40 H402b 2.584(18) . . ?
C40 H402c 2.586(15) . . ?
C40 H402'b 2.057(15) . . ?
C40 H402'c 2.561(18) . . ?
N40 O40' 2.71(3) . . ?
N40 N40' 2.80(2) . . ?
N40 C402' 2.20(4) . . ?
N40 H30' 1.644(13) . . ?
N40 H301'b 2.203(16) . . ?
N40 H40 1.997(13) . . ?
N40 H401a 1.924(15) . . ?
N40 H401b 1.909(15) . . ?
N40 H401c 2.130(15) . . ?
N40 H402a 1.942(11) . . ?
N40 H402b 1.931(14) . . ?
N40 H402c 2.006(14) . . ?
N40 H402'c 2.634(15) . . ?
C401 C402 2.53(3) . . ?
C401 H30' 1.518(17) . . ?
C401 H301'a 2.03(2) . . ?
C401 H301'c 2.32(2) . . ?
C401 H402a 2.504(18) . . ?
C402 C40' 2.88(3) . . ?
C402 N40' 2.03(3) . . ?
C402 H40 2.478(17) . . ?
C402 H402'a 1.859(18) . . ?
C402 H402'c 2.25(2) . . ?
O40' N40' 2.35(2) . . ?
O40' C402' 2.81(3) . . ?
O40' H202b 2.35(2) . '1 455' ?
O40' H40' 2.15(2) . . ?
O40' H402'c 2.442(16) . . ?
O40' H601a 1.769(18) . . ?
O40' H601b 1.99(2) . . ?
O40' H601c 2.15(2) . . ?
C40' C401' 2.50(3) . . ?
C40' C402' 2.40(4) . . ?
C40' C601 2.36(4) . . ?
C40' H202b 1.76(3) . '1 455' ?
C40' H402b 2.64(3) . . ?
C40' H402c 2.66(3) . . ?
C40' H402'b 2.54(3) . . ?
C40' H402'c 2.31(3) . . ?
C40' H601a 2.50(2) . . ?
C40' H601b 1.85(3) . . ?
C40' H601c 2.58(3) . . ?
N40' H202a 2.58(3) . '1 455' ?
N40' H202b 1.71(3) . '1 455' ?
N40' H202c 2.51(2) . '1 455' ?
N40' H40 2.103(16) . . ?
N40' H402b 1.85(2) . . ?
N40' H402c 1.56(2) . . ?
N40' H401'a 2.111(18) . . ?
N40' H401'b 2.193(15) . . ?
N40' H401'c 1.87(2) . . ?
N40' H402'a 2.25(2) . . ?
N40' H402'b 1.72(2) . . ?
N40' H402'c 1.70(2) . . ?
C401' C402' 2.44(5) . . ?
C401' H202b 2.35(3) . '1 455' ?
C401' H202c 2.46(4) . '1 455' ?
C401' H301a 2.29(3) . '1 455' ?
C401' H301b 2.35(3) . '1 455' ?
C401' H302'c 2.60(3) . '1 455' ?
C401' H402c 2.64(3) . . ?
C401' H40' 2.03(2) . . ?
C402' H202a 2.34(5) . '1 455' ?
C402' H202b 2.32(4) . '1 455' ?
C402' H40 2.32(3) . . ?
C402' H402a 1.98(5) . . ?
C402' H402b 1.79(5) . . ?
C402' H40' 2.68(4) . . ?
C402' H401'b 2.62(3) . . ?
O50 N50 2.491(15) . . ?
O50 N50' 2.082(15) . . ?
O50 C501' 2.55(2) . . ?
O50 H50 2.289(6) . . ?
O50 H50' 1.891(6) . . ?
O50 H501'a 2.431(6) . . ?
C50 C501 2.44(4) . . ?
C50 C502 2.47(4) . . ?
C50 C502' 2.63(2) . . ?
C50 H501a 2.485(19) . . ?
C50 H502a 2.616(15) . . ?
C50 H50' 2.550(13) . . ?
C50 H501'b 1.918(17) . . ?
C50 H501'c 1.83(2) . . ?
N50 H50 1.895(11) . . ?
N50 H501a 2.102(10) . . ?
N50 H501b 2.136(13) . . ?
N50 H501c 2.153(12) . . ?
N50 H502a 2.009(10) . . ?
N50 H502b 2.013(10) . . ?
N50 H502c 2.035(12) . . ?
N50 H50' 2.607(10) . . ?
N50 H501'a 1.816(11) . . ?
N50 H501'c 1.530(12) . . ?
N50 H502'a 2.228(10) . . ?
N50 H502'b 1.688(13) . . ?
N50 H502'c 2.033(12) . . ?
C501 C502 2.45(4) . . ?
C501 N50' 2.23(3) . . ?
C501 C502' 2.24(3) . . ?
C501 H2244'b 2.68(3) . '1 655' ?
C501 H50 2.40(3) . . ?
C501 H502c 2.65(2) . . ?
C501 H501'a 2.23(3) . . ?
C501 H502'b 1.57(2) . . ?
C501 H502'c 2.61(2) . . ?
C502 C50' 2.04(4) . . ?
C502 C501' 2.38(3) . . ?
C502 H50' 2.26(3) . . ?
C502 H501'b 2.61(3) . . ?
C50' C501' 2.37(2) . . ?
C50' C502' 2.34(2) . . ?
C50' H50 2.612(10) . . ?
C50' H502a 1.629(14) . . ?
C50' H502b 2.406(15) . . ?
C50' H501'a 2.683(10) . . ?
C50' H502'a 2.612(15) . . ?
N50' H50 2.233(10) . . ?
N50' H502b 1.743(12) . . ?
N50' H502c 1.957(13) . . ?
N50' H50' 1.903(10) . . ?
N50' H501'a 2.210(10) . . ?
N50' H501'b 2.116(8) . . ?
N50' H501'c 2.123(10) . . ?
N50' H502'a 1.961(12) . . ?
N50' H502'b 1.977(13) . . ?
N50' H502'c 1.986(13) . . ?
C501' C502' 2.40(2) . . ?
C501' H501a 1.50(2) . . ?
C501' H501b 2.20(2) . . ?
C501' H501c 2.15(2) . . ?
C501' H502'b 2.38(2) . . ?
C502' H501b 2.482(16) . . ?
C502' H501c 2.518(13) . . ?
C502' H50' 2.565(17) . . ?
C502' H501'b 2.595(13) . . ?
C502' H501'c 2.673(14) . . ?
O60 N60 2.22(2) . . ?
O60 C601 2.89(3) . . ?
O60 H60 1.606(13) . . ?
O60 H601a 2.435(10) . . ?
O60 H602c 2.623(12) . '2 566' ?
C60 C601 2.63(3) . . ?
C60 C602 2.46(3) . . ?
C60 C602 2.91(3) . '2 566' ?
C60 H502a 2.648(18) . '2 666' ?
C60 H601a 2.554(15) . . ?
C60 H602a 2.593(19) . . ?
C60 H602c 1.924(17) . '2 566' ?
N60 C602 2.40(4) . '2 566' ?
N60 O60' 2.064(18) . . ?
N60 H202'b 2.118(15) . '1 455' ?
N60 H202'c 1.955(15) . '1 455' ?
N60 H60 2.374(13) . . ?
N60 H601a 2.070(18) . . ?
N60 H601b 2.075(16) . . ?
N60 H601c 2.160(14) . . ?
N60 H602a 2.579(18) . '2 566' ?
N60 H602a 2.120(19) . . ?
N60 H602b 2.127(18) . . ?
N60 H602c 2.087(17) . . ?
C601 C602 2.81(4) . . ?
C601 H202'b 2.35(3) . '1 455' ?
C601 H202'c 1.66(4) . '1 455' ?
C601 H40 2.69(3) . . ?
C601 H602a 2.62(3) . '2 566' ?
C601 H602c 2.41(3) . '2 566' ?
C602 C602 2.59(6) . '2 566' ?
C602 H202'a 2.26(4) . '1 455' ?
C602 H202'b 1.59(3) . '1 455' ?
C602 H202'c 2.36(3) . '1 455' ?
C602 H601b 2.54(3) . '2 566' ?
C602 H602c 2.05(4) . '2 566' ?
O60' H602c 2.371(12) . '2 566' ?
H113 H1142c 2.35151(16) . . ?
H113 H1143b 2.27032(14) . . ?
H1142a H1142b 1.55139(11) . . ?
H1142a H1142c 1.55158(13) . . ?
H1142b H1142c 1.55143(10) . . ?
H1143a H1143b 1.55134(12) . . ?
H1143a H1143c 1.55143(9) . . ?
H1143b H1143c 1.55154(15) . . ?
H1144a H1144b 1.55141(9) . . ?
H1144a H1144c 1.55135(11) . . ?
H1144b H1144c 1.55146(19) . . ?
H1144b H115 2.31020(14) . . ?
H1144c H115 2.21267(14) . . ?
H123 H1242b 2.29366(15) . . ?
H1242a H1242b 1.55154(12) . . ?
H1242a H1242c 1.55147(11) . . ?
H1242b H1242c 1.55175(11) . . ?
H1243a H1243b 1.55134(14) . . ?
H1243a H1243c 1.55144(13) . . ?
H1243b H1243c 1.55155(13) . . ?
H1244a H1244b 1.55122(12) . . ?
H1244a H1244c 1.55125(15) . . ?
H1244b H1244c 1.55127(14) . . ?
H1244b H125 2.28258(17) . . ?
H1244b H402'a 1.99528(17) . . ?
H1244c H125 2.19658(13) . . ?
H133 H1343b 2.2181(2) . . ?
H133 H1343c 2.3245(3) . . ?
H1342a H1342b 1.55107(11) . . ?
H1342a H1342c 1.55121(10) . . ?
H1342b H1342c 1.55114(12) . . ?
H1342c H135 2.2639(2) . . ?
H1342c H1444b 2.39353(14) . '2 655' ?
H1343a H1343b 1.5518(2) . . ?
H1343a H1343c 1.55152(11) . . ?
H1343b H1343c 1.55149(9) . . ?
H1344a H1344b 1.55101(10) . . ?
H1344a H1344c 1.5513(2) . . ?
H1344b H1344c 1.55126(11) . . ?
H143 H1444c 2.15570(18) . . ?
H1442a H1442b 1.55140(11) . . ?
H1442a H1442c 1.55094(12) . . ?
H1442b H1442c 1.55134(11) . . ?
H1443a H1443b 1.55125(12) . . ?
H1443a H1443c 1.55123(10) . . ?
H1443b H1443c 1.55128(11) . . ?
H1443b H145 2.1023(2) . . ?
H1444a H1444b 1.55083(10) . . ?
H1444a H1444c 1.55124(11) . . ?
H1444b H1444c 1.5512(2) . . ?
H1444c H2343a 2.2845(3) . '1 545' ?
H1444c H2343'b 2.2619(3) . '1 545' ?
H213 H2142a 2.14068(16) . . ?
H213 H2143b 2.28620(16) . . ?
H213 H2142'a 2.24434(14) . . ?
H2142a H2142b 1.55127(11) . . ?
H2142a H2142c 1.56435(19) . . ?
H2142a H2142'b 1.26056(12) . . ?
H2142a H2142'c 1.8539(2) . . ?
H2142b H2142c 1.56431(12) . . ?
H2142b H2142'a 1.96654(12) . . ?
H2142b H2142'c 2.05055(16) . . ?
H2142b H2144'a 1.8478(2) . . ?
H2142c H2142'a 1.42317(14) . . ?
H2142c H2142'b 1.03856(8) . . ?
H2142c H2144'c 2.2694(3) . . ?
H2143a H2143b 1.55131(14) . . ?
H2143a H2143c 1.55725(11) . . ?
H2143a H2144b 2.14152(19) . . ?
H2143a H2143'a 1.47777(12) . . ?
H2143a H2143'c 1.83500(14) . . ?
H2143a H302b 2.3086(2) . '1 455' ?
H2143b H2143c 1.5575(2) . . ?
H2143b H2142'a 1.98233(17) . . ?
H2143b H2143'b 1.07163(13) . . ?
H2143b H2143'c 2.2697(3) . . ?
H2143b H302b 2.2739(2) . '1 455' ?
H2143c H2144c 2.3556(2) . . ?
H2143c H2142'c 2.23987(19) . . ?
H2143c H2143'a 2.06752(13) . . ?
H2143c H2143'b 1.18279(7) . . ?
H2143c H2143'c .98350(9) . . ?
H2144a H2144b 1.55120(11) . . ?
H2144a H2144c 1.53687(13) . . ?
H2144a H2143'a 1.99578(11) . . ?
H2144a H2144'a 1.58124(11) . . ?
H2144a H2144'c 1.36585(9) . . ?
H2144a H215 2.15537(12) . . ?
H2144b H2144c 1.53690(12) . . ?
H2144b H2143'b 2.2137(2) . . ?
H2144b H2143'c 1.87846(11) . . ?
H2144b H2144'b 1.74297(11) . . ?
H2144b H2144'c 2.3365(2) . . ?
H2144c H2143'a 1.72895(13) . . ?
H2144c H2143'c 1.37446(11) . . ?
H2144c H2144'b 1.81571(15) . . ?
H2144c H2144'c 1.19184(8) . . ?
H2144c H301'c 2.3798(3) . '2 565' ?
H2142'a H2142'b 1.55123(9) . . ?
H2142'a H2142'c 1.52611(18) . . ?
H2142'b H2142'c 1.52594(11) . . ?
H2142'b H2144'a 2.05352(19) . . ?
H2142'c H2143'c 2.08846(17) . . ?
H2142'c H2144'c 2.2608(2) . . ?
H2142'c H2443b 2.37733(15) . '1 455' ?
H2143'a H2143'b 1.55131(16) . . ?
H2143'a H2143'c 1.52751(9) . . ?
H2143'a H2144'b 2.21489(13) . . ?
H2143'b H2143'c 1.52765(15) . . ?
H2143'c H2144'c 2.23566(13) . . ?
H2144'a H2144'b 1.55118(12) . . ?
H2144'a H2144'c 1.55690(11) . . ?
H2144'b H2144'c 1.55681(10) . . ?
H2144'b H215 2.01599(12) . . ?
H2144'c H301'a 2.2999(3) . '2 565' ?
H223 H2243b 2.10903(13) . . ?
H223 H2243'b 2.16663(19) . . ?
H2242a H2242b 1.55126(11) . . ?
H2242a H2242c 1.54785(9) . . ?
H2242a H2242'a 1.06802(9) . . ?
H2242a H2242'c 1.22874(9) . . ?
H2242b H2242c 1.54802(12) . . ?
H2242b H2244a 1.36213(9) . . ?
H2242b H2244c 2.17387(17) . . ?
H2242b H2242'b 1.18198(10) . . ?
H2242b H2242'c 1.99970(12) . . ?
H2242c H2244a 2.30892(15) . . ?
H2242c H2244c 1.92365(13) . . ?
H2242c H2242'a 2.21157(15) . . ?
H2242c H2242'b 1.64017(10) . . ?
H2243a H2243b 1.55128(11) . . ?
H2243a H2243c 1.55446(13) . . ?
H2243a H2243'a .99033(7) . . ?
H2243a H2243'b 2.37611(15) . . ?
H2243a H2243'c 2.12969(16) . . ?
H2243a H2244'b 1.58803(11) . . ?
H2243a H201b 2.04984(16) . '2 666' ?
H2243b H2243c 1.55442(9) . . ?
H2243b H2243'c 1.59227(12) . . ?
H2243c H2243'a 1.23349(8) . . ?
H2243c H2243'b 1.84928(13) . . ?
H2243c H2244'b 2.34452(15) . . ?
H2243c H2244'c 2.06454(15) . . ?
H2244a H2244b 1.55140(18) . . ?
H2244a H2244c 1.55623(12) . . ?
H2244a H2244'a 1.36197(15) . . ?
H2244a H2244'c 2.3188(3) . . ?
H2244a H225 2.1073(2) . . ?
H2244b H2244c 1.55617(13) . . ?
H2244b H2244'b 1.33248(18) . . ?
H2244b H2244'c 1.58328(13) . . ?
H2244b H225 2.22498(15) . . ?
H2244c H2244'a 1.38262(12) . . ?
H2244c H2244'b 2.1730(2) . . ?
H2242'a H2242'b 1.55132(14) . . ?
H2242'a H2242'c 1.56430(9) . . ?
H2242'a H2243'b 1.8289(3) . . ?
H2242'a H2344a 2.38781(16) . . ?
H2242'a H2344b 2.29476(18) . . ?
H2242'b H2242'c 1.56423(12) . . ?
H2242'c H2243'b 2.3706(2) . . ?
H2242'c H2243'c 2.2235(3) . . ?
H2243'a H2243'b 1.55130(11) . . ?
H2243'a H2243'c 1.53779(12) . . ?
H2243'b H2243'c 1.53787(9) . . ?
H2244'a H2244'b 1.5513(2) . . ?
H2244'a H2244'c 1.54681(12) . . ?
H2244'a H225 2.28226(16) . . ?
H2244'b H2244'c 1.54679(12) . . ?
H2244'b H501c 1.95272(12) . '1 455' ?
H233 H2343a 2.1783(2) . . ?
H233 H2343'a 2.21563(14) . . ?
H233 H2343'b 2.1121(2) . . ?
H2342a H2342b 1.55120(11) . . ?
H2342a H2342c 1.53131(9) . . ?
H2342a H2344b 1.95812(14) . . ?
H2342a H2344c 2.37723(17) . . ?
H2342a H2342'b 2.25817(15) . . ?
H2342a H2342'c 1.68552(10) . . ?
H2342a H2344'b 1.75230(12) . . ?
H2342a H2344'c 2.31362(18) . . ?
H2342a H235 2.26611(17) . . ?
H2342b H2342c 1.53117(12) . . ?
H2342b H2342'c 1.04345(10) . . ?
H2342c H2344c 2.28511(16) . . ?
H2342c H2344c 2.01919(18) . '2 676' ?
H2342c H2342'a 1.75724(15) . . ?
H2342c H2342'b 2.13940(15) . . ?
H2342c H2344'c 2.07140(15) . . ?
H2342c H2344'c 2.06177(16) . '2 676' ?
H2343a H2343b 1.55127(12) . . ?
H2343a H2343c 1.53768(11) . . ?
H2343a H2343'a 1.09213(7) . . ?
H2343a H2343'c 1.26152(9) . . ?
H2343b H2343c 1.53782(9) . . ?
H2343b H2344a 1.96607(15) . . ?
H2343b H2343'b 1.13296(8) . . ?
H2343b H2343'c 1.98414(13) . . ?
H2343b H2344'a 1.76111(15) . . ?
H2343b H2344'c 2.3710(3) . . ?
H2343c H2344c 2.31735(18) . . ?
H2343c H2343'a 2.17502(14) . . ?
H2343c H2343'b 1.58183(12) . . ?
H2343c H2344'c 2.10680(18) . . ?
H2344a H2344b 1.5514(2) . . ?
H2344a H2344c 1.56793(10) . . ?
H2344a H2344'b 1.5710(2) . . ?
H2344a H2344'c 1.74184(10) . . ?
H2344b H2344c 1.56801(11) . . ?
H2344b H2344'a 1.5787(2) . . ?
H2344b H2344'c 1.74446(11) . . ?
H2344b H235 2.24781(18) . . ?
H2344c H2344'a 1.40993(10) . . ?
H2344c H2344'b 1.40629(10) . . ?
H2344c H2344'c 2.32445(14) . '2 676' ?
H2342'a H2342'b 1.55125(11) . . ?
H2342'a H2342'c 1.56241(11) . . ?
H2342'a H235 2.38326(15) . . ?
H2342'b H2342'c 1.56250(12) . . ?
H2342'b H2343'a 2.2928(3) . . ?
H2342'b H501b 2.1832(2) . . ?
H2343'a H2343'b 1.55118(11) . . ?
H2343'a H2343'c 1.55199(13) . . ?
H2343'b H2343'c 1.55206(10) . . ?
H2344'a H2344'b 1.5514(2) . . ?
H2344'a H2344'c 1.55370(9) . . ?
H2344'b H2344'c 1.55372(10) . . ?
H2344'b H235 2.2743(2) . . ?
H2344'c H2344'c 2.17305(14) . '2 676' ?
H243 H2444c 2.13775(16) . . ?
H2442a H2442b 1.55149(11) . . ?
H2442a H2442c 1.55108(10) . . ?
H2442b H2442c 1.55142(11) . . ?
H2443a H2443b 1.55135(10) . . ?
H2443a H2443c 1.5509(2) . . ?
H2443b H2443c 1.55129(9) . . ?
H2443b H245 2.1512(2) . . ?
H2444a H2444b 1.5516(2) . . ?
H2444a H2444c 1.55152(11) . . ?
H2444b H2444c 1.55157(12) . . ?
H10 H101a 1.99979(13) . . ?
H101a H101b 1.55138(9) . . ?
H101a H101c 1.56122(11) . . ?
H101b H101c 1.60375(14) . . ?
H101b H102b 2.20034(16) . . ?
H102a H102b 1.55122(12) . . ?
H102a H102c 1.5735(2) . . ?
H102b H102c 1.65661(13) . . ?
H20 H201b 2.29211(14) . . ?
H201a H201b 1.5513(2) . . ?
H201a H201c 1.55871(9) . . ?
H201a H201'a 1.78439(12) . . ?
H201a H201'b 1.98426(12) . . ?
H201b H201c 1.55892(10) . . ?
H201b H201'b 1.84384(13) . . ?
H201b H201'c 1.08304(15) . . ?
H201c H201'a 1.35558(15) . . ?
H201c H201'c 1.12160(8) . . ?
H202a H202b 1.55124(13) . . ?
H202a H202c 1.54974(12) . . ?
H202a H20' 1.91803(13) . . ?
H202a H201'a 1.25692(14) . . ?
H202a H402'a 2.3149(3) . '1 655' ?
H202a H402'c 1.37630(9) . '1 655' ?
H202b H202c 1.54152(9) . . ?
H202b H20' 1.64535(11) . . ?
H202b H201'a 2.13142(15) . . ?
H202b H40' 2.3492(2) . '1 655' ?
H202b H401'a 2.28087(14) . '1 655' ?
H202b H402'c 1.71393(14) . '1 655' ?
H202c H401'a 2.18788(18) . '1 655' ?
H202c H402'c 2.29880(17) . '1 655' ?
H20' H401'a 2.30750(17) . '1 655' ?
H201'a H201'b 1.56046(17) . . ?
H201'a H201'c 1.56058(10) . . ?
H201'a H402'c 2.3026(2) . '1 655' ?
H201'b H201'c 1.55129(11) . . ?
H201'b H501c 2.2380(2) . '2 766' ?
H201'b H501'b 1.96750(14) . '2 766' ?
H202'a H202'b 1.55168(11) . . ?
H202'a H202'c 1.55164(12) . . ?
H202'a H602b 1.43335(12) . '1 655' ?
H202'b H202'c 1.53776(11) . . ?
H202'b H601b 2.32647(18) . '1 655' ?
H202'b H601c 2.17202(15) . '1 655' ?
H202'b H602b 1.14441(17) . '1 655' ?
H202'b H602c 1.75792(13) . '1 655' ?
H202'c H601b 2.21205(17) . '1 655' ?
H202'c H601c 1.06882(12) . '1 655' ?
H202'c H602b 2.05798(16) . '1 655' ?
H30 H302a 2.3592(3) . . ?
H30 H302'a 2.06856(15) . . ?
H301a H301b 1.55140(11) . . ?
H301a H301c 1.5832(2) . . ?
H301a H302'a 1.85743(11) . . ?
H301a H302'b 2.2841(3) . . ?
H301a H302'c 1.03660(7) . . ?
H301a H401'a 1.72678(11) . '1 655' ?
H301a H401'c 2.3025(2) . '1 655' ?
H301b H301c 1.58327(10) . . ?
H301b H302'b 2.11177(18) . . ?
H301b H302'c .98752(9) . . ?
H301b H401'a 1.62803(13) . '1 655' ?
H301c H302'a 2.23783(14) . . ?
H301c H302'b 1.53301(10) . . ?
H301c H302'c 1.44906(11) . . ?
H301c H401'a 1.40254(10) . '1 655' ?
H301c H401'b 1.58413(10) . '1 655' ?
H301c H401'c 1.32059(11) . '1 655' ?
H302a H302b 1.52148(12) . . ?
H302a H302c 1.52153(11) . . ?
H302a H301'a 2.14106(16) . . ?
H302a H301'c 1.21848(9) . . ?
H302a H302'b 2.30117(15) . . ?
H302b H302c 1.55138(11) . . ?
H302b H302'a 1.8062(3) . . ?
H302b H302'b 1.38728(10) . . ?
H302c H301'a 1.64475(12) . . ?
H302c H301'c 1.99470(14) . . ?
H302c H302'b 1.48542(11) . . ?
H30' H301'b 1.8483(3) . . ?
H30' H401a 1.83676(15) . . ?
H30' H401c 2.2565(3) . . ?
H301'a H301'b 1.51130(11) . . ?
H301'a H301'c 1.51144(14) . . ?
H301'a H401a 2.18772(17) . . ?
H301'a H401b 2.2668(3) . . ?
H301'a H401c 1.65456(12) . . ?
H301'b H301'c 1.55131(9) . . ?
H301'b H401a 1.54422(13) . . ?
H301'b H401b 1.04960(15) . . ?
H301'c H401b 2.1561(2) . . ?
H301'c H401c 1.90237(12) . . ?
H302'a H302'b 1.55135(14) . . ?
H302'a H302'c 1.57070(14) . . ?
H302'b H302'c 1.5705(2) . . ?
H302'c H401'a 2.03214(13) . '1 655' ?
H40 H40' 2.17832(14) . . ?
H40 H402'b 2.0933(2) . . ?
H40 H402'c 2.14524(14) . . ?
H401a H401b 1.55147(14) . . ?
H401a H401c 1.57521(12) . . ?
H401b H401c 1.57502(18) . . ?
H402a H402b 1.55124(12) . . ?
H402a H402c 1.56011(17) . . ?
H402a H402'a 2.11029(14) . . ?
H402a H402'b 1.5176(2) . . ?
H402b H402c 1.56032(14) . . ?
H402b H402'b 1.46141(11) . . ?
H402c H402'a 1.04456(10) . . ?
H402c H402'c 1.47241(16) . . ?
H40' H401'c 2.00016(16) . . ?
H40' H601b 2.3568(3) . . ?
H401'a H401'b 1.5514(2) . . ?
H401'a H401'c 1.53392(11) . . ?
H401'b H401'c 1.41955(11) . . ?
H402'a H402'b 1.42648(11) . . ?
H402'a H402'c 1.4265(2) . . ?
H402'b H402'c 1.55135(13) . . ?
H50 H501a 2.01693(13) . . ?
H50 H501'b 1.72155(11) . . ?
H50 H501'c 1.65118(15) . . ?
H501a H501b 1.5571(2) . . ?
H501a H501c 1.55733(11) . . ?
H501a H501'a 1.83714(12) . . ?
H501a H501'b 1.25939(10) . . ?
H501a H501'c 1.04290(6) . . ?
H501b H501c 1.55128(11) . . ?
H501b H501'b 2.1837(2) . . ?
H501b H501'c 1.45873(12) . . ?
H501b H502'b 1.57527(11) . . ?
H501c H501'b 1.47095(11) . . ?
H501c H501'c 2.07479(16) . . ?
H501c H502'b 1.81659(15) . . ?
H502a H502b 1.55010(12) . . ?
H502a H502c 1.54996(10) . . ?
H502a H50' 1.55101(11) . . ?
H502a H502'a 1.59520(13) . . ?
H502a H502'c 1.62688(10) . . ?
H502b H502c 1.55138(11) . . ?
H502b H50' 2.37585(15) . . ?
H502b H502'b 1.47486(10) . . ?
H502b H502'c 1.62871(12) . . ?
H502c H502'a 1.47311(11) . . ?
H502c H502'b 1.56484(12) . . ?
H501'a H501'b 1.53499(10) . . ?
H501'a H501'c 1.53502(15) . . ?
H501'b H501'c 1.55141(10) . . ?
H501'b H502'b 2.3857(3) . . ?
H501'c H502'b 2.2701(2) . . ?
H502'a H502'b 1.55131(11) . . ?
H502'a H502'c 1.55515(11) . . ?
H502'b H502'c 1.55491(11) . . ?
H601a H601b 1.55142(13) . . ?
H601a H601c 1.62801(12) . . ?
H601b H601c 1.56631(11) . . ?
H601b H602a 1.92394(14) . '2 566' ?
H601b H602c 2.2524(2) . '2 566' ?
H602a H602b 1.55139(12) . . ?
H602a H602c 1.49484(16) . . ?
H602b H602c 1.54285(13) . . ?
H602c H602c 1.92894(11) . '2 566' ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
