#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:45:45 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703522.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_7703522
loop_
_publ_author_name
'Ghosh, Rajib'
'Ghosh, Tamal Kanti'
'Ghosh, Pradyut'
_publ_section_title
;
 Selective and efficient removal of perrhenate by an imidazolium based
 hexapodal receptor in water medium.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3093
_journal_page_last               3097
_journal_paper_doi               10.1039/d0dt00365d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H72 N16 O24 Re6'
_chemical_formula_weight         2398.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-28 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                109.630(8)
_cell_angle_beta                 102.850(8)
_cell_angle_gamma                90.878(8)
_cell_formula_units_Z            1
_cell_length_a                   9.616(4)
_cell_length_b                   12.479(5)
_cell_length_c                   15.960(7)
_cell_measurement_reflns_used    5218
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.58
_cell_volume                     1750.2(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36844
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.793
_diffrn_reflns_theta_min         1.396
_exptl_absorpt_coefficient_mu    10.416
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2139
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         6.603
_refine_diff_density_min         -5.624
_refine_diff_density_rms         0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.2761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             7368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00365d2.cif
_cod_data_source_block           Recystalised_Complex_1
_cod_depositor_comments
'Adding full bibliography for 7703521--7703522.cif.'
_cod_original_cell_volume        1750.3(13)
_cod_database_code               7703522
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re2 Re 0.27607(8) 0.72171(6) 0.16603(6) 0.0300(3) Uani 1 1 d . . . . .
Re1 Re -0.00230(8) 0.79822(8) 0.40083(7) 0.0427(3) Uani 1 1 d . . . . .
Re3 Re 0.75498(9) 0.36932(8) 0.32669(7) 0.0431(3) Uani 1 1 d . . . . .
N004 N 0.8084(13) 0.7231(13) 0.6457(10) 0.023(3) Uani 1 1 d . . . . .
N005 N 0.5620(13) 0.8106(12) 0.5226(10) 0.023(3) Uani 1 1 d . . . . .
O11 O 0.2654(14) 0.8544(12) 0.1565(10) 0.038(3) Uani 1 1 d . . . . .
O1 O 0.7105(15) 0.5023(13) 0.3446(11) 0.045(4) Uani 1 1 d . . . . .
N008 N 0.8547(15) 0.5872(14) 0.8527(12) 0.034(4) Uani 1 1 d . . . . .
O10 O 0.3993(16) 0.7297(13) 0.2639(11) 0.045(4) Uani 1 1 d . . . . .
N00A N 0.7375(13) 0.4932(11) 0.7172(10) 0.024(3) Uani 1 1 d . . . . .
N00B N 0.9024(13) 0.8937(12) 0.7317(11) 0.024(3) Uani 1 1 d . . . . .
C1 C 0.6395(17) 0.5543(16) 0.5376(12) 0.024(4) Uani 1 1 d . . . . .
N1 N 0.4616(14) 0.9438(12) 0.6070(10) 0.024(3) Uani 1 1 d . . . . .
O9 O 0.1140(15) 0.6721(14) 0.1706(12) 0.056(5) Uani 1 1 d . . . . .
O4 O 0.8726(16) 0.3422(16) 0.2605(11) 0.059(5) Uani 1 1 d . . . . .
C00G C 0.6495(16) 0.9091(15) 0.5493(13) 0.025(4) Uani 1 1 d . . . . .
H00G H 0.736349 0.917127 0.534414 0.030 Uiso 1 1 calc R U . . .
C00H C 0.7826(18) 0.8739(15) 0.7647(14) 0.028(4) Uani 1 1 d . . . . .
H00H H 0.751711 0.923327 0.813752 0.034 Uiso 1 1 calc R U . . .
O7 O -0.1148(15) 0.8385(16) 0.3200(13) 0.057(5) Uani 1 1 d . . . . .
O5 O 0.1702(15) 0.8469(12) 0.4181(11) 0.046(4) Uani 1 1 d . . . . .
C00K C 0.9141(17) 0.8043(15) 0.6619(12) 0.025(4) Uani 1 1 d . . . . .
H00K H 0.984151 0.798221 0.629102 0.029 Uiso 1 1 calc R U . . .
C00L C 0.7117(19) 0.5962(16) 0.8499(14) 0.031(4) Uani 1 1 d . . . . .
H00L H 0.672820 0.637788 0.898016 0.037 Uiso 1 1 calc R U . . .
C00M C 0.5954(16) 0.4581(15) 0.5581(13) 0.024(4) Uani 1 1 d . . . . .
C00N C 1.002(2) 1.0003(16) 0.7734(17) 0.042(5) Uani 1 1 d . . . . .
H00A H 0.946873 1.066127 0.781730 0.050 Uiso 1 1 calc R U . . .
H00B H 1.062114 1.002536 0.732666 0.050 Uiso 1 1 calc R U . . .
C00O C 0.5869(17) 0.9914(15) 0.6006(13) 0.027(4) Uani 1 1 d . . . . .
H00O H 0.621841 1.068175 0.627675 0.032 Uiso 1 1 calc R U . . .
C00P C 0.7227(17) 0.7671(16) 0.7092(13) 0.027(4) Uani 1 1 d . . . . .
H00P H 0.640598 0.729706 0.712288 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.5915(16) 0.6974(15) 0.4598(11) 0.021(4) Uani 1 1 d . . . . .
H00C H 0.546074 0.689949 0.397146 0.026 Uiso 1 1 calc R U . . .
H00D H 0.694030 0.698146 0.465119 0.026 Uiso 1 1 calc R U . . .
C00R C 0.871(2) 0.5270(17) 0.7729(14) 0.033(4) Uani 1 1 d . . . . .
H00R H 0.957319 0.509959 0.756639 0.040 Uiso 1 1 calc R U . . .
C00S C 0.445(2) 0.8331(16) 0.5576(13) 0.030(4) Uani 1 1 d . . . . .
H00S H 0.368507 0.781063 0.548786 0.036 Uiso 1 1 calc R U . . .
O12 O 0.317(2) 0.6293(17) 0.0711(13) 0.068(5) Uani 1 1 d . . . . .
C00U C 0.356(2) 1.0053(18) 0.6575(15) 0.040(5) Uani 1 1 d . . . . .
H00E H 0.352284 1.081228 0.653688 0.048 Uiso 1 1 calc R U . . .
H00F H 0.261706 0.964347 0.629331 0.048 Uiso 1 1 calc R U . . .
N00V N 0.631(2) 0.8985(18) 0.9301(16) 0.063(6) Uani 1 1 d . . . . .
O8 O -0.0158(15) 0.6541(18) 0.3676(17) 0.077(7) Uani 1 1 d . . . . .
C00X C 0.7921(16) 0.6058(15) 0.5743(13) 0.024(4) Uani 1 1 d . . . . .
H00I H 0.830065 0.610255 0.523972 0.029 Uiso 1 1 calc R U . . .
H00J H 0.848322 0.556034 0.600786 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.7047(18) 0.4118(15) 0.6175(12) 0.027(4) Uani 1 1 d . . . . .
H00M H 0.791945 0.403526 0.595942 0.032 Uiso 1 1 calc R U . . .
H00N H 0.667827 0.336999 0.613577 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.6410(18) 0.5356(15) 0.7672(13) 0.026(4) Uani 1 1 d . . . . .
H00Z H 0.541815 0.523468 0.746069 0.032 Uiso 1 1 calc R U . . .
C010 C 1.094(3) 1.006(2) 0.8642(18) 0.070(9) Uani 1 1 d . . . . .
H01A H 1.034572 0.988034 0.899918 0.104 Uiso 1 1 calc R U . . .
H01B H 1.141497 1.081479 0.896198 0.104 Uiso 1 1 calc R U . . .
H01C H 1.163366 0.951711 0.854612 0.104 Uiso 1 1 calc R U . . .
C011 C 0.975(2) 0.644(2) 0.9316(16) 0.050(6) Uani 1 1 d . . . . .
H01D H 1.058580 0.602407 0.925132 0.060 Uiso 1 1 calc R U . . .
H01E H 0.950365 0.643708 0.987411 0.060 Uiso 1 1 calc R U . . .
C012 C 0.535(2) 0.8683(19) 0.9430(17) 0.045(6) Uani 1 1 d . . . . .
O2 O 0.822(2) 0.352(2) 0.4258(13) 0.093(8) Uani 1 1 d . . . . .
O6 O -0.053(2) 0.850(3) 0.5015(16) 0.113(10) Uani 1 1 d . . . . .
C015 C 1.007(2) 0.762(2) 0.9378(15) 0.045(5) Uani 1 1 d . . . . .
H01F H 1.002472 0.813812 0.997053 0.067 Uiso 1 1 calc R U . . .
H01G H 0.938356 0.778958 0.891212 0.067 Uiso 1 1 calc R U . . .
H01H H 1.101568 0.771409 0.928995 0.067 Uiso 1 1 calc R U . . .
C016 C 0.414(3) 0.817(2) 0.967(2) 0.067(8) Uani 1 1 d . . . . .
H01I H 0.431387 0.739932 0.963810 0.100 Uiso 1 1 calc R U . . .
H01J H 0.325900 0.815270 0.924126 0.100 Uiso 1 1 calc R U . . .
H01K H 0.408365 0.861343 1.027732 0.100 Uiso 1 1 calc R U . . .
C018 C 0.398(2) 1.014(2) 0.7543(16) 0.053(6) Uani 1 1 d . . . . .
H01L H 0.395739 0.939242 0.758129 0.080 Uiso 1 1 calc R U . . .
H01M H 0.332871 1.057760 0.786629 0.080 Uiso 1 1 calc R U . . .
H01N H 0.493584 1.052039 0.781378 0.080 Uiso 1 1 calc R U . . .
N019 N 0.716(3) 0.716(2) 0.0794(18) 0.085(8) Uani 1 1 d . . . . .
O3 O 0.5993(16) 0.292(2) 0.283(2) 0.126(12) Uani 1 1 d . . . . .
C01B C 0.706(2) 0.653(2) 0.1120(16) 0.044(6) Uani 1 1 d . . . . .
C01C C 0.695(3) 0.582(3) 0.161(2) 0.065(8) Uani 1 1 d . . . . .
H01P H 0.709444 0.627122 0.224983 0.097 Uiso 1 1 calc R U . . .
H01Q H 0.767559 0.529675 0.153771 0.097 Uiso 1 1 calc R U . . .
H01R H 0.602334 0.540125 0.139046 0.097 Uiso 1 1 calc R U . . .
C30 C 0.5414(17) 0.5940(15) 0.4771(12) 0.021(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Re2 O12 107.2(9) . . ?
O9 Re2 O10 108.9(8) . . ?
O12 Re2 O10 111.8(8) . . ?
O9 Re2 O11 109.3(7) . . ?
O12 Re2 O11 109.4(8) . . ?
O10 Re2 O11 110.2(7) . . ?
O8 Re1 O5 109.0(7) . . ?
O8 Re1 O6 108.0(12) . . ?
O5 Re1 O6 109.0(11) . . ?
O8 Re1 O7 109.5(9) . . ?
O5 Re1 O7 112.2(8) . . ?
O6 Re1 O7 109.0(8) . . ?
O3 Re3 O2 106.6(13) . . ?
O3 Re3 O1 103.0(9) . . ?
O2 Re3 O1 110.1(10) . . ?
O3 Re3 O4 116.2(13) . . ?
O2 Re3 O4 111.1(9) . . ?
O1 Re3 O4 109.5(8) . . ?
C00K N004 C00P 108.0(15) . . ?
C00K N004 C00X 124.1(14) . . ?
C00P N004 C00X 127.9(13) . . ?
C00S N005 C00G 109.4(16) . . ?
C00S N005 C00Q 127.0(14) . . ?
C00G N005 C00Q 123.5(13) . . ?
C00R N008 C00L 110.2(17) . . ?
C00R N008 C011 123.4(17) . . ?
C00L N008 C011 126.3(18) . . ?
C00Z N00A C00R 108.3(16) . . ?
C00Z N00A C00Y 126.8(14) . . ?
C00R N00A C00Y 124.6(15) . . ?
C00K N00B C00H 110.6(14) . . ?
C00K N00B C00N 125.6(15) . . ?
C00H N00B C00N 123.8(16) . . ?
C30 C1 C00M 119.4(15) . . ?
C30 C1 C00X 120.8(16) . . ?
C00M C1 C00X 119.6(15) . . ?
C00S N1 C00O 108.7(14) . . ?
C00S N1 C00U 124.7(15) . . ?
C00O N1 C00U 126.6(15) . . ?
C00O C00G N005 106.7(14) . . ?
C00O C00G H00G 126.6 . . ?
N005 C00G H00G 126.6 . . ?
C00P C00H N00B 105.1(15) . . ?
C00P C00H H00H 127.5 . . ?
N00B C00H H00H 127.5 . . ?
N00B C00K N004 108.8(14) . . ?
N00B C00K H00K 125.6 . . ?
N004 C00K H00K 125.6 . . ?
C00Z C00L N008 107.0(17) . . ?
C00Z C00L H00L 126.5 . . ?
N008 C00L H00L 126.5 . . ?
C30 C00M C1 121.3(16) 2_666 . ?
C30 C00M C00Y 120.0(16) 2_666 . ?
C1 C00M C00Y 118.6(14) . . ?
N00B C00N C010 110.5(18) . . ?
N00B C00N H00A 109.5 . . ?
C010 C00N H00A 109.5 . . ?
N00B C00N H00B 109.5 . . ?
C010 C00N H00B 109.5 . . ?
H00A C00N H00B 108.1 . . ?
C00G C00O N1 108.4(15) . . ?
C00G C00O H00O 125.8 . . ?
N1 C00O H00O 125.8 . . ?
C00H C00P N004 107.6(14) . . ?
C00H C00P H00P 126.2 . . ?
N004 C00P H00P 126.2 . . ?
C30 C00Q N005 115.6(13) . . ?
C30 C00Q H00C 108.4 . . ?
N005 C00Q H00C 108.4 . . ?
C30 C00Q H00D 108.4 . . ?
N005 C00Q H00D 108.4 . . ?
H00C C00Q H00D 107.5 . . ?
N008 C00R N00A 106.5(17) . . ?
N008 C00R H00R 126.8 . . ?
N00A C00R H00R 126.8 . . ?
N1 C00S N005 106.8(16) . . ?
N1 C00S H00S 126.6 . . ?
N005 C00S H00S 126.6 . . ?
C018 C00U N1 110.4(17) . . ?
C018 C00U H00E 109.6 . . ?
N1 C00U H00E 109.6 . . ?
C018 C00U H00F 109.6 . . ?
N1 C00U H00F 109.6 . . ?
H00E C00U H00F 108.1 . . ?
C1 C00X N004 112.9(13) . . ?
C1 C00X H00I 109.0 . . ?
N004 C00X H00I 109.0 . . ?
C1 C00X H00J 109.0 . . ?
N004 C00X H00J 109.0 . . ?
H00I C00X H00J 107.8 . . ?
C00M C00Y N00A 109.8(14) . . ?
C00M C00Y H00M 109.7 . . ?
N00A C00Y H00M 109.7 . . ?
C00M C00Y H00N 109.7 . . ?
N00A C00Y H00N 109.7 . . ?
H00M C00Y H00N 108.2 . . ?
C00L C00Z N00A 107.9(15) . . ?
C00L C00Z H00Z 126.0 . . ?
N00A C00Z H00Z 126.0 . . ?
C00N C010 H01A 109.5 . . ?
C00N C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00N C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N008 C011 C015 109.9(18) . . ?
N008 C011 H01D 109.7 . . ?
C015 C011 H01D 109.7 . . ?
N008 C011 H01E 109.7 . . ?
C015 C011 H01E 109.7 . . ?
H01D C011 H01E 108.2 . . ?
N00V C012 C016 172(3) . . ?
C011 C015 H01F 109.5 . . ?
C011 C015 H01G 109.5 . . ?
H01F C015 H01G 109.5 . . ?
C011 C015 H01H 109.5 . . ?
H01F C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C012 C016 H01I 109.5 . . ?
C012 C016 H01J 109.5 . . ?
H01I C016 H01J 109.5 . . ?
C012 C016 H01K 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00U C018 H01L 109.5 . . ?
C00U C018 H01M 109.5 . . ?
H01L C018 H01M 109.5 . . ?
C00U C018 H01N 109.5 . . ?
H01L C018 H01N 109.5 . . ?
H01M C018 H01N 109.5 . . ?
N019 C01B C01C 175(3) . . ?
C01B C01C H01P 109.5 . . ?
C01B C01C H01Q 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
C01B C01C H01R 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C00M C30 C1 119.2(16) 2_666 . ?
C00M C30 C00Q 123.3(15) 2_666 . ?
C1 C30 C00Q 117.4(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re2 O9 1.693(14) . ?
Re2 O12 1.698(18) . ?
Re2 O10 1.710(15) . ?
Re2 O11 1.715(13) . ?
Re1 O8 1.69(2) . ?
Re1 O5 1.688(14) . ?
Re1 O6 1.702(18) . ?
Re1 O7 1.708(16) . ?
Re3 O3 1.642(19) . ?
Re3 O2 1.66(2) . ?
Re3 O1 1.666(16) . ?
Re3 O4 1.677(15) . ?
N004 C00K 1.34(2) . ?
N004 C00P 1.42(2) . ?
N004 C00X 1.50(2) . ?
N005 C00S 1.35(2) . ?
N005 C00G 1.36(2) . ?
N005 C00Q 1.51(2) . ?
N008 C00R 1.29(3) . ?
N008 C00L 1.37(2) . ?
N008 C011 1.47(3) . ?
N00A C00Z 1.36(2) . ?
N00A C00R 1.36(2) . ?
N00A C00Y 1.53(2) . ?
N00B C00K 1.31(2) . ?
N00B C00H 1.42(2) . ?
N00B C00N 1.49(2) . ?
C1 C30 1.41(2) . ?
C1 C00M 1.43(3) . ?
C1 C00X 1.50(2) . ?
N1 C00S 1.33(2) . ?
N1 C00O 1.37(2) . ?
N1 C00U 1.49(2) . ?
C00G C00O 1.33(2) . ?
C00G H00G 0.9300 . ?
C00H C00P 1.36(3) . ?
C00H H00H 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00Z 1.30(3) . ?
C00L H00L 0.9300 . ?
C00M C30 1.37(2) 2_666 ?
C00M C00Y 1.51(2) . ?
C00N C010 1.50(4) . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C30 1.50(2) . ?
C00Q H00C 0.9700 . ?
C00Q H00D 0.9700 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00U C018 1.47(3) . ?
C00U H00E 0.9700 . ?
C00U H00F 0.9700 . ?
N00V C012 1.08(3) . ?
C00X H00I 0.9700 . ?
C00X H00J 0.9700 . ?
C00Y H00M 0.9700 . ?
C00Y H00N 0.9700 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 C015 1.47(3) . ?
C011 H01D 0.9700 . ?
C011 H01E 0.9700 . ?
C012 C016 1.50(3) . ?
C015 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C018 H01L 0.9600 . ?
C018 H01M 0.9600 . ?
C018 H01N 0.9600 . ?
N019 C01B 1.09(3) . ?
C01B C01C 1.39(3) . ?
C01C H01P 0.9600 . ?
C01C H01Q 0.9600 . ?
C01C H01R 0.9600 . ?
