# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pb(C3)2_298K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 Lead(II) propionate
;
_chemical_name_common            'Lead(II) propanoate'
_chemical_melting_point          398.2
_chemical_formula_moiety         (Pb2+),2(C3H5O2-)
_chemical_formula_sum            'C6 H10 O4 Pb'
_chemical_formula_weight         353.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   4.7710(10)
_cell_length_b                   7.2100(14)
_cell_length_c                   13.036(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.76(3)
_cell_angle_gamma                90.00
_cell_volume                     444.32(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flake
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             320
_exptl_absorpt_coefficient_mu    18.953
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_correction_T_min  0.4351
_exptl_absorpt_correction_T_max  0.4441
_exptl_absorpt_correction_T_ave  0.4406
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.97790
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_monochromator  Synchrotron
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_detector_area_resol_mean 9.77
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1306
_diffrn_reflns_av_R_equivalents  0.1653
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.83
_diffrn_reflns_theta_max         26.59
_reflns_number_total             361
_reflns_number_gt                357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CCD Server Software Huber'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.036(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         361
_refine_ls_number_parameters     65
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.064(9) 0.2500 0.264(2) 0.073(10) Uani 1 2 d S . .
C2 C 1.178(8) 0.2500 0.163(4) 0.15(2) Uani 1 2 d S . .
H2A H 1.2977 0.1418 0.1613 0.185 Uiso 0.50 1 calc PR . .
H2B H 1.2977 0.3582 0.1613 0.185 Uiso 0.50 1 calc PR . .
C3 C 0.969(11) 0.2500 0.065(3) 0.151(18) Uani 1 2 d S . .
H3A H 1.0693 0.2500 0.0057 0.227 Uiso 1 2 calc SR . .
H3B H 0.8518 0.3587 0.0630 0.227 Uiso 0.50 1 calc PR . .
H3C H 0.8518 0.1413 0.0630 0.227 Uiso 0.50 1 calc PR . .
C4 C 0.700(5) -0.2500 0.3849(18) 0.066(7) Uani 1 2 d SD . .
C5 C 0.465(7) -0.2500 0.298(2) 0.097(14) Uani 1 2 d SD . .
H5A H 0.3480 -0.1404 0.2996 0.117 Uiso 0.50 1 calc PR . .
H5B H 0.3480 -0.3596 0.2996 0.117 Uiso 0.50 1 calc PR . .
C6 C 0.618(11) -0.2500 0.205(4) 0.16(3) Uani 1 2 d SD . .
H6A H 0.4827 -0.2500 0.1433 0.237 Uiso 1 2 calc SR . .
H6B H 0.7343 -0.3587 0.2059 0.237 Uiso 0.50 1 calc PR . .
H6C H 0.7343 -0.1413 0.2059 0.237 Uiso 0.50 1 calc PR . .
O1 O 1.201(5) 0.2500 0.341(2) 0.102(8) Uani 1 2 d S . .
O2 O 0.794(4) 0.2500 0.2562(16) 0.112(8) Uani 1 2 d S . .
O3 O 0.811(3) -0.1046(18) 0.4211(12) 0.114(7) Uani 1 1 d D . .
Pb1 Pb 0.7854(2) 0.2500 0.43695(9) 0.0836(19) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.12(4) . ?
C1 O2 1.28(4) . ?
C1 C2 1.49(6) . ?
C1 Pb1 2.77(3) . ?
C2 C3 1.51(5) . ?
C4 O3 1.240(2) . ?
C4 O3 1.240(2) 4 ?
C4 C5 1.481(2) . ?
C5 C6 1.50(2) . ?
O1 Pb1 2.49(2) . ?
O2 Pb1 2.36(2) . ?
O3 Pb1 2.569(13) . ?
O3 Pb1 2.695(12) 3_756 ?
Pb1 O3 2.569(13) 4_565 ?
Pb1 O3 2.696(12) 2_756 ?
Pb1 O3 2.696(12) 3_756 ?

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
O1 C1 O2 122(3) . . ?
O1 C1 C2 123(4) . . ?
O2 C1 C2 114(3) . . ?
O1 C1 Pb1 63.9(17) . . ?
O2 C1 Pb1 58.3(15) . . ?
C2 C1 Pb1 173(3) . . ?
C1 C2 C3 118(4) . . ?
O3 C4 O3 115(2) . 4 ?
O3 C4 C5 122.2(11) . . ?
O3 C4 C5 122.2(11) 4 . ?
C4 C5 C6 103(3) . . ?
C1 O1 Pb1 92(2) . . ?
C1 O2 Pb1 94.3(16) . . ?
C4 O3 Pb1 148.1(12) . . ?
C4 O3 Pb1 99.3(13) . 3_756 ?
Pb1 O3 Pb1 111.7(3) . 3_756 ?
O2 Pb1 O1 51.2(7) . . ?
O2 Pb1 O3 85.0(4) . 4_565 ?
O1 Pb1 O3 84.8(4) . 4_565 ?
O2 Pb1 O3 85.0(4) . . ?
O1 Pb1 O3 84.8(4) . . ?
O3 Pb1 O3 168.6(8) 4_565 . ?
O2 Pb1 O3 125.3(6) . 2_756 ?
O1 Pb1 O3 78.6(8) . 2_756 ?
O3 Pb1 O3 68.3(3) 4_565 2_756 ?
O3 Pb1 O3 113.9(3) . 2_756 ?
O2 Pb1 O3 125.3(6) . 3_756 ?
O1 Pb1 O3 78.6(8) . 3_756 ?
O3 Pb1 O3 113.9(3) 4_565 3_756 ?
O3 Pb1 O3 68.3(3) . 3_756 ?
O3 Pb1 O3 45.8(5) 2_756 3_756 ?
O2 Pb1 C1 27.4(9) . . ?
O1 Pb1 C1 23.8(10) . . ?
O3 Pb1 C1 84.3(4) 4_565 . ?
O3 Pb1 C1 84.3(4) . . ?
O3 Pb1 C1 100.5(10) 2_756 . ?
O3 Pb1 C1 100.5(10) 3_756 . ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.905
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.270
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 992161'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pb(C5)2_100K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 Lead(II) Pentanoate
;
_chemical_name_common            'Lead(II) Valerate'
_chemical_melting_point          355.6
_chemical_formula_moiety         (Pb2+),2(C5H9O2-)
_chemical_formula_sum            'C10 H18 O4 Pb'
_chemical_formula_weight         409.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7440(9)
_cell_length_b                   7.2110(14)
_cell_length_c                   17.982(4)
_cell_angle_alpha                91.74(3)
_cell_angle_beta                 96.27(3)
_cell_angle_gamma                90.85(3)
_cell_volume                     611.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flake
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    13.797
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_T_max  0.7160
_exptl_absorpt_correction_T_ave  0.7151
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.97790
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_monochromator  Synchrotron
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_detector_area_resol_mean 9.77
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3353
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         26.36
_reflns_number_total             888
_reflns_number_gt                865
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CCD Server Software Huber'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1102P)²+2.1543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         888
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.564(5) 0.226(2) 0.8298(11) 0.040(5) Uani 1 1 d . . .
C2 C 0.692(4) 0.186(3) 0.7577(11) 0.061(6) Uani 1 1 d . . .
H2A H 0.7363 0.0519 0.7548 0.074 Uiso 1 1 calc R . .
H2B H 0.8732 0.2563 0.7589 0.074 Uiso 1 1 calc R . .
C3 C 0.500(4) 0.234(3) 0.6866(11) 0.052(6) Uani 1 1 d . . .
H3A H 0.3203 0.1615 0.6848 0.063 Uiso 1 1 calc R . .
H3B H 0.4527 0.3672 0.6899 0.063 Uiso 1 1 calc R . .
C4 C 0.632(4) 0.196(3) 0.6146(10) 0.048(5) Uani 1 1 d . . .
H4A H 0.8035 0.2759 0.6150 0.058 Uiso 1 1 calc R . .
H4B H 0.6925 0.0655 0.6135 0.058 Uiso 1 1 calc R . .
C5 C 0.441(4) 0.229(2) 0.5444(9) 0.051(5) Uani 1 1 d . . .
H5A H 0.5426 0.2004 0.5009 0.077 Uiso 1 1 calc R . .
H5B H 0.3850 0.3590 0.5438 0.077 Uiso 1 1 calc R . .
H5C H 0.2721 0.1486 0.5426 0.077 Uiso 1 1 calc R . .
C6 C 0.232(4) 0.733(3) 0.9132(10) 0.046(5) Uani 1 1 d . . .
C7 C 0.025(4) 0.708(3) 0.8461(10) 0.041(5) Uani 1 1 d . . .
H7A H -0.1322 0.7961 0.8497 0.049 Uiso 1 1 calc R . .
H7B H -0.0563 0.5809 0.8442 0.049 Uiso 1 1 calc R . .
C8 C 0.157(4) 0.741(3) 0.7748(10) 0.046(5) Uani 1 1 d . . .
H8A H 0.3302 0.6661 0.7751 0.056 Uiso 1 1 calc R . .
H8B H 0.2153 0.8732 0.7742 0.056 Uiso 1 1 calc R . .
C9 C -0.037(5) 0.693(3) 0.7035(10) 0.056(6) Uani 1 1 d . . .
H9A H -0.2051 0.7728 0.7013 0.067 Uiso 1 1 calc R . .
H9B H -0.1035 0.5623 0.7048 0.067 Uiso 1 1 calc R . .
C10 C 0.113(5) 0.718(3) 0.6322(11) 0.066(6) Uani 1 1 d . . .
H10A H -0.0192 0.6858 0.5878 0.099 Uiso 1 1 calc R . .
H10B H 0.2778 0.6374 0.6335 0.099 Uiso 1 1 calc R . .
H10C H 0.1761 0.8479 0.6300 0.099 Uiso 1 1 calc R . .
O1 O 0.705(3) 0.2124(16) 0.8913(7) 0.050(3) Uani 1 1 d . . .
O2 O 0.311(3) 0.2755(16) 0.8266(6) 0.051(3) Uani 1 1 d . . .
O4 O 0.321(3) 0.8923(17) 0.9345(7) 0.053(4) Uani 1 1 d . . .
O3 O 0.305(3) 0.5968(17) 0.9526(6) 0.049(3) Uani 1 1 d . . .
Pb1 Pb 0.28588(14) 0.24568(8) 0.95831(3) 0.0553(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.23(2) . ?
C1 O2 1.25(2) . ?
C1 C2 1.52(3) . ?
C1 Pb1 2.78(2) . ?
C2 C3 1.54(3) . ?
C3 C4 1.52(3) . ?
C4 C5 1.50(3) . ?
C6 O4 1.250(19) . ?
C6 O3 1.26(2) . ?
C6 C7 1.47(3) . ?
C7 C8 1.51(3) . ?
C8 C9 1.52(3) . ?
C9 C10 1.55(3) . ?
O1 Pb1 2.444(13) . ?
O2 Pb1 2.401(11) . ?
O4 Pb1 2.582(13) 1_565 ?
O4 Pb1 2.752(11) 2_667 ?
O3 Pb1 2.538(12) . ?
O3 Pb1 2.600(11) 2_667 ?
Pb1 O4 2.582(13) 1_545 ?
Pb1 O3 2.600(11) 2_667 ?
Pb1 O4 2.752(11) 2_667 ?

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
O1 C1 O2 119.8(18) . . ?
O1 C1 C2 121.2(19) . . ?
O2 C1 C2 119.0(16) . . ?
O1 C1 Pb1 61.3(10) . . ?
O2 C1 Pb1 59.4(10) . . ?
C2 C1 Pb1 170.7(12) . . ?
C1 C2 C3 114.0(18) . . ?
C4 C3 C2 113.8(18) . . ?
C5 C4 C3 115.0(16) . . ?
O4 C6 O3 119.2(16) . . ?
O4 C6 C7 120.0(16) . . ?
O3 C6 C7 120.6(16) . . ?
C6 C7 C8 112.2(16) . . ?
C7 C8 C9 114.4(17) . . ?
C8 C9 C10 112.4(18) . . ?
C1 O1 Pb1 92.4(12) . . ?
C1 O2 Pb1 94.0(11) . . ?
C6 O4 Pb1 155.9(11) . 1_565 ?
C6 O4 Pb1 92.3(10) . 2_667 ?
Pb1 O4 Pb1 108.7(4) 1_565 2_667 ?
C6 O3 Pb1 144.4(11) . . ?
C6 O3 Pb1 99.3(11) . 2_667 ?
Pb1 O3 Pb1 114.2(5) . 2_667 ?
O2 Pb1 O1 52.7(4) . . ?
O2 Pb1 O3 80.6(4) . . ?
O1 Pb1 O3 92.3(4) . . ?
O2 Pb1 O4 86.7(4) . 1_545 ?
O1 Pb1 O4 75.8(4) . 1_545 ?
O3 Pb1 O4 166.3(4) . 1_545 ?
O2 Pb1 O3 116.3(4) . 2_667 ?
O1 Pb1 O3 75.5(4) . 2_667 ?
O3 Pb1 O3 65.8(5) . 2_667 ?
O4 Pb1 O3 116.4(4) 1_545 2_667 ?
O2 Pb1 O4 129.3(5) . 2_667 ?
O1 Pb1 O4 77.4(4) . 2_667 ?
O3 Pb1 O4 113.3(4) . 2_667 ?
O4 Pb1 O4 71.3(4) 1_545 2_667 ?
O3 Pb1 O4 47.6(4) 2_667 2_667 ?
O2 Pb1 C1 26.6(5) . . ?
O1 Pb1 C1 26.3(5) . . ?
O3 Pb1 C1 88.6(5) . . ?
O4 Pb1 C1 77.7(5) 1_545 . ?
O3 Pb1 C1 97.7(5) 2_667 . ?
O4 Pb1 C1 102.8(5) 2_667 . ?

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.915
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.223
_database_code_depnum_ccdc_archive 'CCDC 992162'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pb(C6)2_100K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 'Lead(II) hexanoate'
;
_chemical_name_common            'Lead(II) hexanoate'
_chemical_melting_point          341.2
_chemical_formula_moiety         (Pb2+),2(C6O2H11)-
_chemical_formula_sum            'C12 H22 O4 Pb'
_chemical_formula_weight         437.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7400(9)
_cell_length_b                   7.1920(14)
_cell_length_c                   20.573(4)
_cell_angle_alpha                86.98(3)
_cell_angle_beta                 84.79(3)
_cell_angle_gamma                89.18(3)
_cell_volume                     697.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flake
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    12.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_T_max  0.6446
_exptl_absorpt_process_details   
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.73790
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_monochromator  Synchrotron
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_detector_area_resol_mean 9.77
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9568
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2510
_reflns_number_gt                2495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CCD Server Software Huber'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1102P)²+0.0764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2510
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0771(17) 0.7365(9) 0.1475(4) 0.0156(15) Uani 1 1 d . . .
C2 C 1.2098(16) 0.7654(11) 0.2125(4) 0.0184(16) Uani 1 1 d . . .
H2A H 1.3899 0.6940 0.2126 0.022 Uiso 1 1 calc R . .
H2B H 1.2547 0.8988 0.2147 0.022 Uiso 1 1 calc R . .
C3 C 1.0197(16) 0.7054(11) 0.2727(4) 0.0168(17) Uani 1 1 d . . .
H3A H 0.9820 0.5705 0.2720 0.020 Uiso 1 1 calc R . .
H3B H 0.8363 0.7728 0.2721 0.020 Uiso 1 1 calc R . .
C4 C 1.153(2) 0.7442(12) 0.3349(4) 0.0173(18) Uani 1 1 d . . .
H4A H 1.1977 0.8785 0.3341 0.021 Uiso 1 1 calc R . .
H4B H 1.3343 0.6741 0.3354 0.021 Uiso 1 1 calc R . .
C5 C 0.9685(13) 0.6927(8) 0.3981(3) 0.0235(12) Uani 1 1 d . . .
H5A H 0.7871 0.7625 0.3976 0.028 Uiso 1 1 calc R . .
H5B H 0.9246 0.5584 0.3990 0.028 Uiso 1 1 calc R . .
C6 C 1.102(3) 0.7323(16) 0.4601(6) 0.031(2) Uani 1 1 d . . .
H6A H 0.9725 0.6943 0.4981 0.046 Uiso 1 1 calc R . .
H6B H 1.1394 0.8658 0.4606 0.046 Uiso 1 1 calc R . .
H6C H 1.2805 0.6624 0.4615 0.046 Uiso 1 1 calc R . .
C7 C 0.7358(12) 1.2480(7) 0.0755(3) 0.0145(11) Uani 1 1 d . . .
C8 C 0.5277(15) 1.2641(10) 0.1370(4) 0.0141(16) Uani 1 1 d . . .
H8A H 0.4494 1.3923 0.1386 0.017 Uiso 1 1 calc R . .
H8B H 0.3685 1.1772 0.1356 0.017 Uiso 1 1 calc R . .
C9 C 0.6848(17) 1.2167(10) 0.1978(4) 0.0156(15) Uani 1 1 d . . .
H9A H 0.7406 1.0835 0.1983 0.019 Uiso 1 1 calc R . .
H9B H 0.8604 1.2908 0.1949 0.019 Uiso 1 1 calc R . .
C10 C 0.5110(18) 1.2541(12) 0.2615(4) 0.0141(16) Uani 1 1 d . . .
H10A H 0.4722 1.3895 0.2626 0.017 Uiso 1 1 calc R . .
H10B H 0.3266 1.1910 0.2619 0.017 Uiso 1 1 calc R . .
C11 C 0.6448(18) 1.1918(11) 0.3228(4) 0.0226(17) Uani 1 1 d . . .
H11A H 0.8307 1.2532 0.3223 0.027 Uiso 1 1 calc R . .
H11B H 0.6802 1.0558 0.3223 0.027 Uiso 1 1 calc R . .
C12 C 0.470(2) 1.2334(14) 0.3859(5) 0.027(2) Uani 1 1 d . . .
H12A H 0.5724 1.1901 0.4232 0.041 Uiso 1 1 calc R . .
H12B H 0.2881 1.1691 0.3879 0.041 Uiso 1 1 calc R . .
H12C H 0.4359 1.3680 0.3873 0.041 Uiso 1 1 calc R . .
O1 O 0.8233(11) 0.6857(7) 0.1516(3) 0.0222(11) Uani 1 1 d . . .
O2 O 1.2195(10) 0.7681(6) 0.0944(2) 0.0233(10) Uani 1 1 d . . .
O3 O 0.8047(11) 0.3938(6) 0.0410(2) 0.0237(12) Uani 1 1 d . . .
O4 O 0.8288(11) 1.0929(6) 0.0603(2) 0.0208(11) Uani 1 1 d . . .
Pb1 Pb 0.78935(4) 0.74572(2) 0.036044(9) 0.0137(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.242(8) . ?
C1 O1 1.257(10) . ?
C1 C2 1.554(11) . ?
C1 Pb1 2.770(8) . ?
C2 C3 1.510(10) . ?
C3 C4 1.518(13) . ?
C4 C5 1.532(10) . ?
C5 C6 1.515(14) . ?
C7 O4 1.239(7) . ?
C7 O3 1.265(7) 1_565 ?
C7 C8 1.540(9) . ?
C8 C9 1.535(11) . ?
C9 C10 1.517(11) . ?
C10 C11 1.506(12) . ?
C11 C12 1.517(13) . ?
O1 Pb1 2.413(5) . ?
O2 Pb1 2.470(5) . ?
O3 C7 1.265(7) 1_545 ?
O3 Pb1 2.528(4) . ?
O3 Pb1 2.603(4) 2_765 ?
O4 Pb1 2.585(4) . ?
Pb1 O3 2.603(4) 2_765 ?

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
O2 C1 O1 122.9(7) . . ?
O2 C1 C2 119.9(7) . . ?
O1 C1 C2 117.2(6) . . ?
O2 C1 Pb1 63.1(4) . . ?
O1 C1 Pb1 60.5(4) . . ?
C2 C1 Pb1 169.5(5) . . ?
C3 C2 C1 113.5(6) . . ?
C2 C3 C4 111.5(6) . . ?
C3 C4 C5 114.6(7) . . ?
C6 C5 C4 114.4(6) . . ?
O4 C7 O3 121.3(5) . 1_565 ?
O4 C7 C8 119.6(5) . . ?
O3 C7 C8 119.1(5) 1_565 . ?
C9 C8 C7 109.1(6) . . ?
C10 C9 C8 113.6(7) . . ?
C11 C10 C9 115.5(7) . . ?
C10 C11 C12 114.6(8) . . ?
C1 O1 Pb1 92.5(4) . . ?
C1 O2 Pb1 90.3(5) . . ?
C7 O3 Pb1 144.8(4) 1_545 . ?
C7 O3 Pb1 98.8(3) 1_545 2_765 ?
Pb1 O3 Pb1 113.86(17) . 2_765 ?
C7 O4 Pb1 155.0(4) . . ?
O1 Pb1 O2 53.42(16) . . ?
O1 Pb1 O3 80.23(17) . . ?
O2 Pb1 O3 93.17(17) . . ?
O1 Pb1 O4 85.48(17) . . ?
O2 Pb1 O4 74.27(16) . . ?
O3 Pb1 O4 164.9(2) . . ?
O1 Pb1 O3 115.81(17) . 2_765 ?
O2 Pb1 O3 74.91(16) . 2_765 ?
O3 Pb1 O3 66.14(17) . 2_765 ?
O4 Pb1 O3 116.89(16) . 2_765 ?
O1 Pb1 C1 27.0(2) . . ?
O2 Pb1 C1 26.65(18) . . ?
O3 Pb1 C1 88.6(2) . . ?
O4 Pb1 C1 76.41(18) . . ?
O3 Pb1 C1 97.0(2) 2_765 . ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.885
_refine_diff_density_max         2.713
_refine_diff_density_min         -3.648
_refine_diff_density_rms         0.376
_database_code_depnum_ccdc_archive 'CCDC 992163'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_added_by_encifer

_chemical_name_common            'Lead(II) propionate'
_chemical_formula_moiety         'C6 H10 O4 Pb'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H10 O4 Pb'
_chemical_formula_weight         353.33
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y+1/2,z

_cell_length_a                   4.77810(5)
_cell_length_b                   7.21366(7)
_cell_length_c                   13.05820(10)
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.8573(9)
_cell_angle_gamma                90.00000
_cell_volume                     445.859(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    35.833
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    2.632

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         ?

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        10311
_pd_meas_2theta_range_min        2.50600
_pd_meas_2theta_range_max        84.98601
_pd_meas_2theta_range_inc        0.008000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        13.5879
_pd_proc_ls_prof_wR_factor       17.9144
_pd_proc_ls_prof_wR_expected     13.5325

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       21.3830
_pd_proc_ls_prof_cwR_factor      24.0742
_pd_proc_ls_prof_cwR_expected    18.1857

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.7524
_pd_proc_ls_prof_echi2           1.8232

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   1.32
_refine_ls_R_I_factor            6.3348
_refine_ls_number_reflns         446
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.5325
_pd_proc_2theta_range_max        85.0125
_pd_proc_2theta_range_inc        0.008000
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.78540 0.25000 0.43695 0.0424(11) 1.00000 Uiso Pb
O1 1.20100 0.25000 0.34100 0.078(6) 1.00000 Uiso O
O2 0.79400 0.25000 0.25620 0.078(6) 1.00000 Uiso O
O3 0.81100 -0.10460 0.42110 0.078(6) 1.00000 Uiso O
C1 1.06400 0.25000 0.26400 0.078(6) 1.00000 Uiso C
C2 1.17800 0.25000 0.16300 0.078(6) 1.00000 Uiso C
H2A 1.29770 0.14180 0.16130 0.078(6) 0.50000 Uiso H
H2B 1.29770 0.35820 0.16130 0.078(6) 0.50000 Uiso H
C3 0.96900 0.25000 0.06500 0.078(6) 1.00000 Uiso C
H3A 1.06930 0.25000 0.00570 0.078(6) 1.00000 Uiso H
H3B 0.85180 0.35870 0.06300 0.078(6) 0.50000 Uiso H
H3C 0.85180 0.14130 0.06300 0.078(6) 0.50000 Uiso H
C4 0.70000 -0.25000 0.38490 0.078(6) 1.00000 Uiso C
C5 0.46500 -0.25000 0.29800 0.078(6) 1.00000 Uiso C
H5A 0.34800 -0.14040 0.29960 0.078(6) 0.50000 Uiso H
H5B 0.34800 -0.35960 0.29960 0.078(6) 0.50000 Uiso H
C6 0.61800 -0.25000 0.20500 0.078(6) 1.00000 Uiso C
H6A 0.48270 -0.25000 0.14330 0.078(6) 1.00000 Uiso H
H6B 0.73430 -0.35870 0.20590 0.078(6) 0.50000 Uiso H
H6C 0.73430 -0.14130 0.20590 0.078(6) 0.50000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.49418(8) 1_555 ?
C1 C3 2.57608(8) 1_555 ?
C1 O1 1.12229(9) 1_555 ?
C1 O2 1.28015(5) 1_555 ?
C1 Pb1 2.77389(9) 1_555 ?
C2 C1 1.49418(8) 1_555 ?
C2 C3 1.51178(8) 1_555 ?
C2 O1 2.31190(3) 1_555 ?
C2 O2 2.33626(6) 1_555 ?
C3 C1 2.57608(8) 1_555 ?
C3 C2 1.51178(8) 1_555 ?
C3 O2 2.73927(7) 1_555 ?
C4 C5 1.48327(7) 1_555 ?
C4 C6 2.32819(9) 1_555 ?
C4 O3 1.23948(8) 1_555 ?
C4 O3 1.23948(8) 4_545 ?
C5 C4 1.48327(7) 1_555 ?
C5 C6 1.50066(6) 1_555 ?
C5 O3 2.38550(3) 1_555 ?
C5 O3 2.38550(3) 4_545 ?
C6 C4 2.32819(9) 1_555 ?
C6 C5 1.50066(6) 1_555 ?
O1 C1 1.12229(9) 1_555 ?
O1 C2 2.31190(3) 1_555 ?
O1 O2 2.10220(3) 1_555 ?
O1 Pb1 2.48866(6) 1_555 ?
O2 C1 1.28015(5) 1_555 ?
O2 C2 2.33626(6) 1_555 ?
O2 C3 2.73927(7) 1_555 ?
O2 O1 2.10220(3) 1_555 ?
O2 Pb1 2.36624(4) 1_555 ?
O3 C4 1.23948(8) 1_555 ?
O3 C5 2.38550(3) 1_555 ?
O3 O3 2.09773(3) 4_545 ?
O3 Pb1 2.57058(8) 1_555 ?
O3 Pb1 2.69769(9) 2_746 ?
Pb1 C1 2.77389(9) 1_555 ?
Pb1 O1 2.48866(6) 1_555 ?
Pb1 O2 2.36624(4) 1_555 ?
Pb1 O3 2.57058(8) 1_555 ?
Pb1 O3 2.69769(9) 2_756 ?
Pb1 O3 2.69769(9) 3_756 ?
Pb1 O3 2.57058(8) 4_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H3B 45.5710(9) 1_555 1_555 ?
C2 C1 H3B 45.5710(9) 1_555 4_555 ?
C2 C1 H3C 45.5710(9) 1_555 1_555 ?
C2 C1 H3C 45.5710(9) 1_555 4_555 ?
C2 C1 O1 123.5348(16 1_555 1_555 ?
C2 C1 O2 114.5063(18 1_555 1_555 ?
C2 C1 Pb1 172.785(2) 1_555 1_555 ?
H2A C1 H2A 45.5574(7) 1_555 4_555 ?
H2A C1 H2B 45.5574(7) 1_555 1_555 ?
H2A C1 C3 50.6685(8) 1_555 1_555 ?
H2A C1 H3B 69.3020(9) 1_555 1_555 ?
H2A C1 H3B 55.1948(9) 1_555 4_555 ?
H2A C1 H3C 55.1948(9) 1_555 1_555 ?
H2A C1 H3C 69.3020(9) 1_555 4_555 ?
H2A C1 O1 106.7213(14 1_555 1_555 ?
H2A C1 O2 126.2211(20 1_555 1_555 ?
H2A C1 Pb1 155.885(2) 1_555 1_555 ?
H2A C1 H2B 45.5574(7) 4_555 4_555 ?
H2A C1 C3 50.6685(8) 4_555 1_555 ?
H2A C1 H3B 55.1948(9) 4_555 1_555 ?
H2A C1 H3B 69.3020(9) 4_555 4_555 ?
H2A C1 H3C 69.3020(9) 4_555 1_555 ?
H2A C1 H3C 55.1948(9) 4_555 4_555 ?
H2A C1 O1 106.7213(14 4_555 1_555 ?
H2A C1 O2 126.2211(20 4_555 1_555 ?
H2A C1 Pb1 155.885(2) 4_555 1_555 ?
H2B C1 H2B 45.5574(7) 1_555 4_555 ?
H2B C1 C3 50.6685(8) 1_555 1_555 ?
H2B C1 H3B 55.1948(9) 1_555 1_555 ?
H2B C1 H3B 69.3020(9) 1_555 4_555 ?
H2B C1 H3C 69.3020(9) 1_555 1_555 ?
H2B C1 H3C 55.1948(9) 1_555 4_555 ?
H2B C1 O1 106.7213(14 1_555 1_555 ?
H2B C1 O2 126.2211(20 1_555 1_555 ?
H2B C1 Pb1 155.885(2) 1_555 1_555 ?
H2B C1 C3 50.6685(8) 4_555 1_555 ?
H2B C1 H3B 69.3020(9) 4_555 1_555 ?
H2B C1 H3B 55.1948(9) 4_555 4_555 ?
H2B C1 H3C 55.1948(9) 4_555 1_555 ?
H2B C1 H3C 69.3020(9) 4_555 4_555 ?
H2B C1 O1 106.7213(14 4_555 1_555 ?
H2B C1 O2 126.2211(20 4_555 1_555 ?
H2B C1 Pb1 155.885(2) 4_555 1_555 ?
C3 C1 O1 154.757(2) 1_555 1_555 ?
C3 C1 O2 83.2842(13) 1_555 1_555 ?
C3 C1 Pb1 141.5627(17 1_555 1_555 ?
H3B C1 O1 159.078(3) 1_555 1_555 ?
H3B C1 O2 72.1139(11) 1_555 1_555 ?
H3B C1 Pb1 127.7349(15 1_555 1_555 ?
H3B C1 O1 159.078(3) 4_555 1_555 ?
H3B C1 O2 72.1139(11) 4_555 1_555 ?
H3B C1 Pb1 127.7349(15 4_555 1_555 ?
H3C C1 O1 159.078(3) 1_555 1_555 ?
H3C C1 O2 72.1139(11) 1_555 1_555 ?
H3C C1 Pb1 127.7349(15 1_555 1_555 ?
H3C C1 O1 159.078(3) 4_555 1_555 ?
H3C C1 O2 72.1140(11) 4_555 1_555 ?
H3C C1 Pb1 127.7349(15 4_555 1_555 ?
O1 C1 O2 121.959(2) 1_555 1_555 ?
O1 C1 Pb1 63.6804(14) 1_555 1_555 ?
O2 C1 Pb1 58.2785(10) 1_555 1_555 ?
C1 C2 H2A 107.9110(14 1_555 1_555 ?
C1 C2 H2A 107.9110(14 1_555 4_555 ?
C1 C2 H2B 107.9110(14 1_555 1_555 ?
C1 C2 H2B 107.9110(14 1_555 4_555 ?
C1 C2 C3 117.9594(16 1_555 1_555 ?
C1 C2 H3A 144.2857(18 1_555 1_555 ?
C1 C2 H3B 103.0232(14 1_555 1_555 ?
C1 C2 H3B 103.0232(14 1_555 4_555 ?
C1 C2 H3C 103.0232(14 1_555 1_555 ?
C1 C2 H3C 103.0232(14 1_555 4_555 ?
H2A C2 H2A 107.2051(16 1_555 4_555 ?
H2A C2 H2B 107.2051(16 1_555 1_555 ?
H2A C2 C3 107.7008(17 1_555 1_555 ?
H2A C2 H3A 92.6668(15) 1_555 1_555 ?
H2A C2 H3B 133.912(2) 1_555 1_555 ?
H2A C2 H3B 94.4209(19) 1_555 4_555 ?
H2A C2 H3C 94.4209(19) 1_555 1_555 ?
H2A C2 H3C 133.912(2) 1_555 4_555 ?
H2A C2 O1 94.3528(13) 1_555 1_555 ?
H2A C2 O2 121.306(2) 1_555 1_555 ?
H2A C2 H2B 107.2051(16 4_555 4_555 ?
H2A C2 C3 107.7008(17 4_555 1_555 ?
H2A C2 H3A 92.6668(15) 4_555 1_555 ?
H2A C2 H3B 94.4209(19) 4_555 1_555 ?
H2A C2 H3B 133.912(2) 4_555 4_555 ?
H2A C2 H3C 133.912(2) 4_555 1_555 ?
H2A C2 H3C 94.4209(19) 4_555 4_555 ?
H2A C2 O1 94.3528(13) 4_555 1_555 ?
H2A C2 O2 121.306(2) 4_555 1_555 ?
H2B C2 H2B 107.2051(16 1_555 4_555 ?
H2B C2 C3 107.7008(17 1_555 1_555 ?
H2B C2 H3A 92.6668(15) 1_555 1_555 ?
H2B C2 H3B 94.4209(19) 1_555 1_555 ?
H2B C2 H3B 133.912(2) 1_555 4_555 ?
H2B C2 H3C 133.912(2) 1_555 1_555 ?
H2B C2 H3C 94.4209(19) 1_555 4_555 ?
H2B C2 O1 94.3528(13) 1_555 1_555 ?
H2B C2 O2 121.306(2) 1_555 1_555 ?
H2B C2 C3 107.7008(17 4_555 1_555 ?
H2B C2 H3A 92.6668(15) 4_555 1_555 ?
H2B C2 H3B 133.912(2) 4_555 1_555 ?
H2B C2 H3B 94.4209(19) 4_555 4_555 ?
H2B C2 H3C 94.4209(19) 4_555 1_555 ?
H2B C2 H3C 133.912(2) 4_555 4_555 ?
H2B C2 O1 94.3528(13) 4_555 1_555 ?
H2B C2 O2 121.306(2) 4_555 1_555 ?
C3 C2 O1 141.828(2) 1_555 1_555 ?
C3 C2 O2 88.0530(13) 1_555 1_555 ?
H3A C2 H3B 45.0959(8) 1_555 1_555 ?
H3A C2 H3B 45.0959(8) 1_555 4_555 ?
H3A C2 H3C 45.0959(8) 1_555 1_555 ?
H3A C2 H3C 45.0959(8) 1_555 4_555 ?
H3A C2 O1 168.1543(19 1_555 1_555 ?
H3A C2 O2 114.3794(15 1_555 1_555 ?
H3B C2 H3B 45.0319(9) 1_555 4_555 ?
H3B C2 H3C 45.0319(9) 1_555 1_555 ?
H3B C2 O1 124.6510(18 1_555 1_555 ?
H3B C2 O2 75.4440(10) 1_555 1_555 ?
H3B C2 H3C 45.0319(9) 4_555 4_555 ?
H3B C2 O1 124.6510(18 4_555 1_555 ?
H3B C2 O2 75.4440(10) 4_555 1_555 ?
H3C C2 H3C 45.0319(9) 1_555 4_555 ?
H3C C2 O1 124.6510(18 1_555 1_555 ?
H3C C2 O2 75.4440(10) 1_555 1_555 ?
H3C C2 O1 124.6510(18 4_555 1_555 ?
H3C C2 O2 75.4440(10) 4_555 1_555 ?
O1 C2 O2 53.7749(9) 1_555 1_555 ?
C1 H2A H2A 67.2213(9) 1_555 4_555 ?
C1 H2A H2B 67.2213(9) 1_555 1_555 ?
C1 H2A C3 79.1138(10) 1_555 1_555 ?
C1 H2A H3A 102.5066(13 1_555 1_555 ?
C1 H2A H3B 68.5161(9) 1_555 1_555 ?
C1 H2A H3B 79.5908(11) 1_555 4_555 ?
C1 H2A H3C 79.5908(11) 1_555 1_555 ?
C1 H2A H3C 68.5161(9) 1_555 4_555 ?
C1 H2A H5A 81.6195(10) 1_555 1_655 ?
C1 H2A H5B 81.6195(10) 1_555 4_645 ?
C1 H2A O2 96.7188(16) 1_555 1_655 ?
C2 H2A C3 45.2171(10) 1_555 1_555 ?
C2 H2A H3A 62.5073(11) 1_555 1_555 ?
C2 H2A H3B 61.0887(13) 1_555 4_555 ?
C2 H2A H3C 61.0887(13) 1_555 1_555 ?
C2 H2A H5A 126.0305(19 1_555 1_655 ?
C2 H2A H5B 126.0305(19 1_555 4_645 ?
C2 H2A O1 63.5836(11) 1_555 1_555 ?
C2 H2A O2 104.249(2) 1_555 1_655 ?
H2A H2A C3 67.3771(11) 4_555 1_555 ?
H2A H2A H3A 70.2253(11) 4_555 1_555 ?
H2A H2A H3B 56.1430(11) 4_555 1_555 ?
H2A H2A H3B 90.0886(13) 4_555 4_555 ?
H2A H2A H3C 90.0886(13) 4_555 1_555 ?
H2A H2A H3C 56.1430(11) 4_555 4_555 ?
H2A H2A H5A 138.6904(19 4_555 1_655 ?
H2A H2A H5B 138.6904(19 4_555 4_645 ?
H2A H2A O1 72.3482(10) 4_555 1_555 ?
H2A H2A O2 72.7973(13) 4_555 1_655 ?
H2B H2A C3 67.3771(11) 1_555 1_555 ?
H2B H2A H3A 70.2253(11) 1_555 1_555 ?
H2B H2A H3B 56.1430(11) 1_555 1_555 ?
H2B H2A H3B 90.0886(13) 1_555 4_555 ?
H2B H2A H3C 90.0886(13) 1_555 1_555 ?
H2B H2A H3C 56.1430(11) 1_555 4_555 ?
H2B H2A H5A 138.6904(19 1_555 1_655 ?
H2B H2A H5B 138.6904(19 1_555 4_645 ?
H2B H2A O1 72.3482(10) 1_555 1_555 ?
H2B H2A O2 72.7973(13) 1_555 1_655 ?
C3 H2A H5A 133.8315(16 1_555 1_655 ?
C3 H2A H5B 133.8315(16 1_555 4_645 ?
C3 H2A O1 103.1876(14 1_555 1_555 ?
C3 H2A O2 138.325(2) 1_555 1_655 ?
H3A H2A H5A 146.0176(15 1_555 1_655 ?
H3A H2A H5B 146.0176(15 1_555 4_645 ?
H3A H2A O1 125.3143(16 1_555 1_555 ?
H3A H2A O2 126.870(2) 1_555 1_655 ?
H3B H2A H5A 135.6994(15 1_555 1_655 ?
H3B H2A H5B 135.6994(15 1_555 4_645 ?
H3B H2A O1 91.6177(12) 1_555 1_555 ?
H3B H2A O2 128.805(2) 1_555 1_655 ?
H3B H2A H5A 110.8993(15 4_555 1_655 ?
H3B H2A H5B 110.8993(15 4_555 4_645 ?
H3B H2A O1 103.7624(15 4_555 1_555 ?
H3B H2A O2 162.460(3) 4_555 1_655 ?
H3C H2A H5A 110.8993(15 1_555 1_655 ?
H3C H2A H5B 110.8993(15 1_555 4_645 ?
H3C H2A O1 103.7624(15 1_555 1_555 ?
H3C H2A O2 162.460(3) 1_555 1_655 ?
H3C H2A H5A 135.6994(15 4_555 1_655 ?
H3C H2A H5B 135.6994(15 4_555 4_645 ?
H3C H2A O1 91.6177(12) 4_555 1_555 ?
H3C H2A O2 128.805(2) 4_555 1_655 ?
H5A H2A O1 68.3395(8) 1_655 1_555 ?
H5A H2A O2 85.2454(10) 1_655 1_655 ?
H5B H2A O1 68.3395(8) 4_645 1_555 ?
H5B H2A O2 85.2453(10) 4_645 1_655 ?
O1 H2A O2 75.1672(11) 1_555 1_655 ?
C1 H2B H2A 67.2213(9) 1_555 1_555 ?
C1 H2B H2B 67.2213(9) 1_555 4_555 ?
C1 H2B C3 79.1138(10) 1_555 1_555 ?
C1 H2B H3A 102.5066(13 1_555 1_555 ?
C1 H2B H3B 79.5908(11) 1_555 1_555 ?
C1 H2B H3B 68.5161(9) 1_555 4_555 ?
C1 H2B H3C 68.5161(9) 1_555 1_555 ?
C1 H2B H3C 79.5908(11) 1_555 4_555 ?
C1 H2B H5A 81.6195(10) 1_555 4_655 ?
C1 H2B H5B 81.6195(10) 1_555 1_665 ?
C1 H2B O2 96.7188(16) 1_555 1_655 ?
C2 H2B C3 45.2171(10) 1_555 1_555 ?
C2 H2B H3A 62.5073(11) 1_555 1_555 ?
C2 H2B H3B 61.0887(13) 1_555 1_555 ?
C2 H2B H3C 61.0887(13) 1_555 4_555 ?
C2 H2B H5A 126.0305(19 1_555 4_655 ?
C2 H2B H5B 126.0305(19 1_555 1_665 ?
C2 H2B O1 63.5836(11) 1_555 1_555 ?
C2 H2B O2 104.249(2) 1_555 1_655 ?
H2A H2B C3 67.3771(11) 1_555 1_555 ?
H2A H2B H3A 70.2253(11) 1_555 1_555 ?
H2A H2B H3B 90.0886(13) 1_555 1_555 ?
H2A H2B H3B 56.1430(11) 1_555 4_555 ?
H2A H2B H3C 56.1430(11) 1_555 1_555 ?
H2A H2B H3C 90.0886(13) 1_555 4_555 ?
H2A H2B H5A 138.6904(19 1_555 4_655 ?
H2A H2B H5B 138.6904(19 1_555 1_665 ?
H2A H2B O1 72.3482(10) 1_555 1_555 ?
H2A H2B O2 72.7973(13) 1_555 1_655 ?
H2B H2B C3 67.3771(11) 4_555 1_555 ?
H2B H2B H3A 70.2253(11) 4_555 1_555 ?
H2B H2B H3B 90.0886(13) 4_555 1_555 ?
H2B H2B H3B 56.1430(11) 4_555 4_555 ?
H2B H2B H3C 56.1430(11) 4_555 1_555 ?
H2B H2B H3C 90.0886(13) 4_555 4_555 ?
H2B H2B H5A 138.6904(19 4_555 4_655 ?
H2B H2B H5B 138.6904(19 4_555 1_665 ?
H2B H2B O1 72.3482(10) 4_555 1_555 ?
H2B H2B O2 72.7973(13) 4_555 1_655 ?
C3 H2B H5A 133.8315(16 1_555 4_655 ?
C3 H2B H5B 133.8315(16 1_555 1_665 ?
C3 H2B O1 103.1876(14 1_555 1_555 ?
C3 H2B O2 138.325(2) 1_555 1_655 ?
H3A H2B H5A 146.0176(15 1_555 4_655 ?
H3A H2B H5B 146.0176(15 1_555 1_665 ?
H3A H2B O1 125.3143(16 1_555 1_555 ?
H3A H2B O2 126.870(2) 1_555 1_655 ?
H3B H2B H5A 110.8992(15 1_555 4_655 ?
H3B H2B H5B 110.8993(15 1_555 1_665 ?
H3B H2B O1 103.7624(15 1_555 1_555 ?
H3B H2B O2 162.460(3) 1_555 1_655 ?
H3B H2B H5A 135.6994(15 4_555 4_655 ?
H3B H2B H5B 135.6994(15 4_555 1_665 ?
H3B H2B O1 91.6177(12) 4_555 1_555 ?
H3B H2B O2 128.805(2) 4_555 1_655 ?
H3C H2B H5A 135.6994(15 1_555 4_655 ?
H3C H2B H5B 135.6994(15 1_555 1_665 ?
H3C H2B O1 91.6177(12) 1_555 1_555 ?
H3C H2B O2 128.805(2) 1_555 1_655 ?
H3C H2B H5A 110.8993(15 4_555 4_655 ?
H3C H2B H5B 110.8993(15 4_555 1_665 ?
H3C H2B O1 103.7624(15 4_555 1_555 ?
H3C H2B O2 162.460(3) 4_555 1_655 ?
H5A H2B O1 68.3395(8) 4_655 1_555 ?
H5A H2B O2 85.2454(10) 4_655 1_655 ?
H5B H2B O1 68.3395(8) 1_665 1_555 ?
H5B H2B O2 85.2453(10) 1_665 1_655 ?
O1 H2B O2 75.1672(11) 1_555 1_655 ?
C1 C3 H2A 50.2176(8) 1_555 1_555 ?
C1 C3 H2A 50.2176(8) 1_555 4_555 ?
C1 C3 H2B 50.2176(8) 1_555 1_555 ?
C1 C3 H2B 50.2176(8) 1_555 4_555 ?
C1 C3 H3A 140.470(2) 1_555 1_555 ?
C1 C3 H3B 92.8108(16) 1_555 1_555 ?
C1 C3 H3B 92.8108(16) 1_555 4_555 ?
C1 C3 H3C 92.8108(16) 1_555 1_555 ?
C1 C3 H3C 92.8107(16) 1_555 4_555 ?
C2 C3 H3A 109.6512(16 1_555 1_555 ?
C2 C3 H3B 109.7396(18 1_555 1_555 ?
C2 C3 H3B 109.7396(18 1_555 4_555 ?
C2 C3 H3C 109.7396(18 1_555 1_555 ?
C2 C3 H3C 109.7396(18 1_555 4_555 ?
C2 C3 O2 58.4720(11) 1_555 1_555 ?
H2A C3 H2A 45.2458(9) 1_555 4_555 ?
H2A C3 H2B 45.2458(9) 1_555 1_555 ?
H2A C3 H3A 94.0189(16) 1_555 1_555 ?
H2A C3 H3B 136.791(2) 1_555 1_555 ?
H2A C3 H3B 95.8360(19) 1_555 4_555 ?
H2A C3 H3C 95.8360(19) 1_555 1_555 ?
H2A C3 H3C 136.792(2) 1_555 4_555 ?
H2A C3 O2 75.0480(11) 1_555 1_555 ?
H2A C3 H2B 45.2458(9) 4_555 4_555 ?
H2A C3 H3A 94.0189(16) 4_555 1_555 ?
H2A C3 H3B 95.8360(19) 4_555 1_555 ?
H2A C3 H3B 136.792(2) 4_555 4_555 ?
H2A C3 H3C 136.792(2) 4_555 1_555 ?
H2A C3 H3C 95.8360(19) 4_555 4_555 ?
H2A C3 O2 75.0480(11) 4_555 1_555 ?
H2B C3 H2B 45.2458(9) 1_555 4_555 ?
H2B C3 H3A 94.0189(16) 1_555 1_555 ?
H2B C3 H3B 95.8360(19) 1_555 1_555 ?
H2B C3 H3B 136.792(2) 1_555 4_555 ?
H2B C3 H3C 136.792(2) 1_555 1_555 ?
H2B C3 H3C 95.8360(19) 1_555 4_555 ?
H2B C3 O2 75.0480(11) 1_555 1_555 ?
H2B C3 H3A 94.0189(16) 4_555 1_555 ?
H2B C3 H3B 136.792(2) 4_555 1_555 ?
H2B C3 H3B 95.8360(19) 4_555 4_555 ?
H2B C3 H3C 95.8360(19) 4_555 1_555 ?
H2B C3 H3C 136.792(2) 4_555 4_555 ?
H2B C3 O2 75.0480(11) 4_555 1_555 ?
H3A C3 H3B 109.2360(13 1_555 1_555 ?
H3A C3 H3B 109.2360(13 1_555 4_555 ?
H3A C3 H3C 109.2360(13 1_555 1_555 ?
H3A C3 H3C 109.2360(13 1_555 4_555 ?
H3A C3 O2 168.123(3) 1_555 1_555 ?
H3B C3 H3B 109.2218(16 1_555 4_555 ?
H3B C3 H3C 109.2218(16 1_555 1_555 ?
H3B C3 O2 77.0333(13) 1_555 1_555 ?
H3B C3 H3C 109.2218(16 4_555 4_555 ?
H3B C3 O2 77.0333(13) 4_555 1_555 ?
H3C C3 H3C 109.2218(16 1_555 4_555 ?
H3C C3 O2 77.0333(13) 1_555 1_555 ?
H3C C3 O2 77.0333(13) 4_555 1_555 ?
C2 H3A H3B 67.4161(10) 1_555 1_555 ?
C2 H3A H3B 67.4161(10) 1_555 4_555 ?
C2 H3A H3C 67.4161(10) 1_555 1_555 ?
C2 H3A H3C 67.4161(10) 1_555 4_555 ?
H2A H3A C3 61.3260(13) 1_555 1_555 ?
H2A H3A H3B 90.7719(12) 1_555 1_555 ?
H2A H3A H3B 71.0764(12) 1_555 4_555 ?
H2A H3A H3C 71.0764(12) 1_555 1_555 ?
H2A H3A H3C 90.7719(12) 1_555 4_555 ?
H2A H3A C3 61.3260(13) 4_555 1_555 ?
H2A H3A H3B 71.0764(12) 4_555 1_555 ?
H2A H3A H3B 90.7719(12) 4_555 4_555 ?
H2A H3A H3C 90.7719(12) 4_555 1_555 ?
H2A H3A H3C 71.0764(12) 4_555 4_555 ?
H2B H3A C3 61.3260(13) 1_555 1_555 ?
H2B H3A H3B 71.0764(12) 1_555 1_555 ?
H2B H3A H3B 90.7719(12) 1_555 4_555 ?
H2B H3A H3C 90.7719(12) 1_555 1_555 ?
H2B H3A H3C 71.0764(12) 1_555 4_555 ?
H2B H3A C3 61.3260(13) 4_555 1_555 ?
H2B H3A H3B 90.7719(12) 4_555 1_555 ?
H2B H3A H3B 71.0764(12) 4_555 4_555 ?
H2B H3A H3C 71.0764(12) 4_555 1_555 ?
H2B H3A H3C 90.7719(12) 4_555 4_555 ?
H3B H3A H3B 59.8938(8) 1_555 4_555 ?
H3B H3A H3C 59.8938(8) 1_555 1_555 ?
H3B H3A H3C 59.8938(8) 4_555 4_555 ?
H3C H3A H3C 59.8938(8) 1_555 4_555 ?
C1 H3B H2A 45.2144(9) 1_555 4_555 ?
C1 H3B H2B 45.2144(9) 1_555 1_555 ?
C1 H3B C3 67.0756(13) 1_555 1_555 ?
C1 H3B H3A 97.3915(13) 1_555 1_555 ?
C1 H3B H3B 73.6990(11) 1_555 4_555 ?
C1 H3B H3C 73.6990(11) 1_555 1_555 ?
C2 H3B H3A 67.4881(10) 1_555 1_555 ?
C2 H3B H3B 67.4841(11) 1_555 4_555 ?
C2 H3B H3C 67.4841(11) 1_555 1_555 ?
C2 H3B O2 57.1430(9) 1_555 1_555 ?
H2A H3B H3A 55.2239(9) 1_555 1_555 ?
H2A H3B H3B 56.1430(11) 1_555 4_555 ?
H2A H3B H3C 56.1430(11) 1_555 1_555 ?
H2A H3B O2 65.0377(9) 1_555 1_555 ?
H2A H3B C3 59.9419(13) 4_555 1_555 ?
H2A H3B H3A 69.3471(11) 4_555 1_555 ?
H2A H3B H3B 89.9114(13) 4_555 4_555 ?
H2A H3B H3C 89.9114(13) 4_555 1_555 ?
H2A H3B O2 71.7463(11) 4_555 1_555 ?
H2B H3B C3 59.9419(13) 1_555 1_555 ?
H2B H3B H3A 69.3471(11) 1_555 1_555 ?
H2B H3B H3B 89.9114(13) 1_555 4_555 ?
H2B H3B H3C 89.9114(13) 1_555 1_555 ?
H2B H3B O2 71.7463(11) 1_555 1_555 ?
H2B H3B H3A 55.2239(9) 4_555 1_555 ?
H2B H3B H3B 56.1430(11) 4_555 4_555 ?
H2B H3B H3C 56.1430(11) 4_555 1_555 ?
H2B H3B O2 65.0377(9) 4_555 1_555 ?
C3 H3B O2 82.5897(15) 1_555 1_555 ?
H3A H3B H3B 60.0531(8) 1_555 4_555 ?
H3A H3B H3C 60.0531(8) 1_555 1_555 ?
H3A H3B O2 117.4094(16 1_555 1_555 ?
H3B H3B O2 73.0648(10) 4_555 1_555 ?
H3C H3B O2 73.0648(10) 1_555 1_555 ?
C1 H3C H2A 45.2144(9) 1_555 1_555 ?
C1 H3C H2B 45.2144(9) 1_555 4_555 ?
C1 H3C C3 67.0756(13) 1_555 1_555 ?
C1 H3C H3A 97.3915(13) 1_555 1_555 ?
C1 H3C H3B 73.6990(11) 1_555 1_555 ?
C1 H3C H3C 73.6989(11) 1_555 4_555 ?
C2 H3C H3A 67.4881(10) 1_555 1_555 ?
C2 H3C H3B 67.4841(11) 1_555 1_555 ?
C2 H3C H3C 67.4841(11) 1_555 4_555 ?
C2 H3C O2 57.1430(9) 1_555 1_555 ?
H2A H3C C3 59.9419(13) 1_555 1_555 ?
H2A H3C H3A 69.3471(11) 1_555 1_555 ?
H2A H3C H3B 89.9114(13) 1_555 1_555 ?
H2A H3C H3C 89.9114(13) 1_555 4_555 ?
H2A H3C O2 71.7463(11) 1_555 1_555 ?
H2A H3C H3A 55.2239(9) 4_555 1_555 ?
H2A H3C H3B 56.1430(11) 4_555 1_555 ?
H2A H3C H3C 56.1430(11) 4_555 4_555 ?
H2A H3C O2 65.0377(9) 4_555 1_555 ?
H2B H3C H3A 55.2239(9) 1_555 1_555 ?
H2B H3C H3B 56.1430(11) 1_555 1_555 ?
H2B H3C H3C 56.1430(11) 1_555 4_555 ?
H2B H3C O2 65.0377(9) 1_555 1_555 ?
H2B H3C C3 59.9419(13) 4_555 1_555 ?
H2B H3C H3A 69.3471(11) 4_555 1_555 ?
H2B H3C H3B 89.9114(13) 4_555 1_555 ?
H2B H3C H3C 89.9114(13) 4_555 4_555 ?
H2B H3C O2 71.7463(11) 4_555 1_555 ?
C3 H3C O2 82.5897(15) 1_555 1_555 ?
H3A H3C H3B 60.0531(8) 1_555 1_555 ?
H3A H3C H3C 60.0531(8) 1_555 4_555 ?
H3A H3C O2 117.4094(16 1_555 1_555 ?
H3B H3C O2 73.0648(10) 1_555 1_555 ?
H3C H3C O2 73.0648(10) 4_555 1_555 ?
C5 C4 H6B 54.7175(9) 1_555 1_555 ?
C5 C4 H6B 54.7175(9) 1_555 4_545 ?
C5 C4 H6C 54.7175(9) 1_555 1_555 ?
C5 C4 H6C 54.7175(9) 1_555 4_545 ?
C5 C4 O3 122.1046(18 1_555 1_555 ?
C5 C4 O3 122.1046(18 1_555 4_545 ?
H5A C4 H5A 45.4858(9) 1_555 4_545 ?
H5A C4 H5B 45.4858(9) 1_555 1_555 ?
H5A C4 C6 55.8061(8) 1_555 1_555 ?
H5A C4 H6B 76.4329(10) 1_555 1_555 ?
H5A C4 H6B 61.4532(9) 1_555 4_545 ?
H5A C4 H6C 61.4532(9) 1_555 1_555 ?
H5A C4 H6C 76.4329(10) 1_555 4_545 ?
H5A C4 O3 99.0760(18) 1_555 1_555 ?
H5A C4 O3 144.2948(19 1_555 4_545 ?
H5A C4 H5B 45.4858(9) 4_545 4_545 ?
H5A C4 C6 55.8061(8) 4_545 1_555 ?
H5A C4 H6B 61.4532(9) 4_545 1_555 ?
H5A C4 H6B 76.4329(10) 4_545 4_545 ?
H5A C4 H6C 76.4329(10) 4_545 1_555 ?
H5A C4 H6C 61.4532(9) 4_545 4_545 ?
H5A C4 O3 144.2948(19 4_545 1_555 ?
H5A C4 O3 99.0760(18) 4_545 4_545 ?
H5B C4 H5B 45.4858(9) 1_555 4_545 ?
H5B C4 C6 55.8061(8) 1_555 1_555 ?
H5B C4 H6B 61.4532(9) 1_555 1_555 ?
H5B C4 H6B 76.4329(10) 1_555 4_545 ?
H5B C4 H6C 76.4329(10) 1_555 1_555 ?
H5B C4 H6C 61.4532(9) 1_555 4_545 ?
H5B C4 O3 144.2948(19 1_555 1_555 ?
H5B C4 O3 99.0760(18) 1_555 4_545 ?
H5B C4 C6 55.8061(8) 4_545 1_555 ?
H5B C4 H6B 76.4329(10) 4_545 1_555 ?
H5B C4 H6B 61.4532(9) 4_545 4_545 ?
H5B C4 H6C 61.4532(9) 4_545 1_555 ?
H5B C4 H6C 76.4329(10) 4_545 4_545 ?
H5B C4 O3 99.0760(18) 4_545 1_555 ?
H5B C4 O3 144.2948(19 4_545 4_545 ?
C6 C4 O3 112.8938(16 1_555 1_555 ?
C6 C4 O3 112.8938(16 1_555 4_545 ?
H6B C4 O3 122.9842(14 1_555 1_555 ?
H6B C4 O3 90.6802(13) 1_555 4_545 ?
H6B C4 O3 90.6802(13) 4_545 1_555 ?
H6B C4 O3 122.9843(14 4_545 4_545 ?
H6C C4 O3 90.6802(13) 1_555 1_555 ?
H6C C4 O3 122.9842(14 1_555 4_545 ?
H6C C4 O3 122.9842(14 4_545 1_555 ?
H6C C4 O3 90.6802(13) 4_545 4_545 ?
O3 C4 O3 115.6043(17 1_555 4_545 ?
C4 C5 H5A 111.2045(18 1_555 1_555 ?
C4 C5 H5A 111.2045(18 1_555 4_545 ?
C4 C5 H5B 111.2045(18 1_555 1_555 ?
C4 C5 H5B 111.2045(18 1_555 4_545 ?
C4 C5 C6 102.5640(14 1_555 1_555 ?
C4 C5 H6A 129.0567(19 1_555 1_555 ?
C4 C5 H6B 88.7641(11) 1_555 1_555 ?
C4 C5 H6B 88.7641(11) 1_555 4_545 ?
C4 C5 H6C 88.7641(11) 1_555 1_555 ?
C4 C5 H6C 88.7641(11) 1_555 4_545 ?
H5A C5 H5A 109.1603(16 1_555 4_545 ?
H5A C5 H5B 109.1603(16 1_555 1_555 ?
H5A C5 C6 111.3043(15 1_555 1_555 ?
H5A C5 H6A 97.1082(13) 1_555 1_555 ?
H5A C5 H6B 137.6979(18 1_555 1_555 ?
H5A C5 H6B 96.4020(17) 1_555 4_545 ?
H5A C5 H6C 96.4020(17) 1_555 1_555 ?
H5A C5 H6C 137.6979(18 1_555 4_545 ?
H5A C5 O3 88.5949(19) 1_555 1_555 ?
H5A C5 O3 133.797(2) 1_555 4_545 ?
H5A C5 H5B 109.1603(16 4_545 4_545 ?
H5A C5 C6 111.3043(15 4_545 1_555 ?
H5A C5 H6A 97.1082(13) 4_545 1_555 ?
H5A C5 H6B 96.4020(17) 4_545 1_555 ?
H5A C5 H6B 137.6979(18 4_545 4_545 ?
H5A C5 H6C 137.6979(18 4_545 1_555 ?
H5A C5 H6C 96.4020(17) 4_545 4_545 ?
H5A C5 O3 133.797(2) 4_545 1_555 ?
H5A C5 O3 88.5949(19) 4_545 4_545 ?
H5B C5 H5B 109.1603(16 1_555 4_545 ?
H5B C5 C6 111.3043(15 1_555 1_555 ?
H5B C5 H6A 97.1082(13) 1_555 1_555 ?
H5B C5 H6B 96.4020(17) 1_555 1_555 ?
H5B C5 H6B 137.6979(18 1_555 4_545 ?
H5B C5 H6C 137.6979(18 1_555 1_555 ?
H5B C5 H6C 96.4020(17) 1_555 4_545 ?
H5B C5 O3 133.797(2) 1_555 1_555 ?
H5B C5 O3 88.5949(19) 1_555 4_545 ?
H5B C5 C6 111.3043(15 4_545 1_555 ?
H5B C5 H6A 97.1082(13) 4_545 1_555 ?
H5B C5 H6B 137.6979(18 4_545 1_555 ?
H5B C5 H6B 96.4020(17) 4_545 4_545 ?
H5B C5 H6C 96.4020(17) 4_545 1_555 ?
H5B C5 H6C 137.6979(18 4_545 4_545 ?
H5B C5 O3 88.5949(19) 4_545 1_555 ?
H5B C5 O3 133.797(2) 4_545 4_545 ?
C6 C5 O3 100.1316(14 1_555 1_555 ?
C6 C5 O3 100.1316(14 1_555 4_545 ?
H6A C5 H6B 45.3512(7) 1_555 1_555 ?
H6A C5 H6B 45.3512(7) 1_555 4_545 ?
H6A C5 H6C 45.3512(7) 1_555 1_555 ?
H6A C5 H6C 45.3512(7) 1_555 4_545 ?
H6A C5 O3 123.3896(17 1_555 1_555 ?
H6A C5 O3 123.3896(17 1_555 4_545 ?
H6B C5 H6B 45.3339(7) 1_555 4_545 ?
H6B C5 H6C 45.3339(7) 1_555 1_555 ?
H6B C5 O3 97.5692(11) 1_555 1_555 ?
H6B C5 O3 78.0439(10) 1_555 4_545 ?
H6B C5 H6C 45.3339(7) 4_545 4_545 ?
H6B C5 O3 78.0439(10) 4_545 1_555 ?
H6B C5 O3 97.5692(11) 4_545 4_545 ?
H6C C5 H6C 45.3339(7) 1_555 4_545 ?
H6C C5 O3 78.0439(10) 1_555 1_555 ?
H6C C5 O3 97.5692(11) 1_555 4_545 ?
H6C C5 O3 97.5692(11) 4_545 1_555 ?
H6C C5 O3 78.0439(10) 4_545 4_545 ?
O3 C5 O3 52.1674(9) 1_555 4_545 ?
H2A H5A C4 130.1471(15 1_455 1_555 ?
H2A H5A C5 126.6306(19 1_455 1_555 ?
H2A H5A H5A 138.6904(19 1_455 4_545 ?
H2A H5A H5B 138.6904(19 1_455 1_555 ?
H2A H5A C6 83.9461(10) 1_455 1_555 ?
H2A H5A H6A 71.6397(9) 1_455 1_555 ?
H2A H5A H6B 97.6775(12) 1_455 1_555 ?
H2A H5A H6B 70.0928(9) 1_455 4_545 ?
H2A H5A H6C 70.0928(9) 1_455 1_555 ?
H2A H5A H6C 97.6774(12) 1_455 4_545 ?
H2A H5A O3 109.1777(15 1_455 1_555 ?
H2B H5A C4 130.1471(15 4_455 1_555 ?
H2B H5A C5 126.6306(19 4_455 1_555 ?
H2B H5A H5A 138.6904(19 4_455 4_545 ?
H2B H5A H5B 138.6904(19 4_455 1_555 ?
H2B H5A C6 83.9461(10) 4_455 1_555 ?
H2B H5A H6A 71.6397(9) 4_455 1_555 ?
H2B H5A H6B 97.6774(12) 4_455 1_555 ?
H2B H5A H6B 70.0928(9) 4_455 4_545 ?
H2B H5A H6C 70.0928(9) 4_455 1_555 ?
H2B H5A H6C 97.6774(12) 4_455 4_545 ?
H2B H5A O3 109.1777(15 4_455 1_555 ?
C4 H5A H5A 67.2571(11) 1_555 4_545 ?
C4 H5A H5B 67.2571(11) 1_555 1_555 ?
C4 H5A C6 69.0670(9) 1_555 1_555 ?
C4 H5A H6A 92.3115(13) 1_555 1_555 ?
C4 H5A H6B 58.9142(8) 1_555 1_555 ?
C4 H5A H6B 68.6830(9) 1_555 4_545 ?
C4 H5A H6C 68.6830(9) 1_555 1_555 ?
C4 H5A H6C 58.9142(8) 1_555 4_545 ?
C5 H5A H6A 58.8044(10) 1_555 1_555 ?
C5 H5A H6B 59.3743(11) 1_555 4_545 ?
C5 H5A H6C 59.3743(11) 1_555 1_555 ?
C5 H5A O3 69.0787(14) 1_555 1_555 ?
H5A H5A C6 67.4521(10) 4_545 1_555 ?
H5A H5A H6A 70.4170(9) 4_545 1_555 ?
H5A H5A H6B 56.1714(10) 4_545 1_555 ?
H5A H5A H6B 89.8417(12) 4_545 4_545 ?
H5A H5A H6C 89.8417(12) 4_545 1_555 ?
H5A H5A H6C 56.1714(10) 4_545 4_545 ?
H5A H5A O3 95.8055(14) 4_545 1_555 ?
H5B H5A C6 67.4521(10) 1_555 1_555 ?
H5B H5A H6A 70.4170(9) 1_555 1_555 ?
H5B H5A H6B 56.1714(10) 1_555 1_555 ?
H5B H5A H6B 89.8417(12) 1_555 4_545 ?
H5B H5A H6C 89.8417(12) 1_555 1_555 ?
H5B H5A H6C 56.1714(10) 1_555 4_545 ?
H5B H5A O3 95.8054(14) 1_555 1_555 ?
C6 H5A O3 81.4380(11) 1_555 1_555 ?
H6A H5A O3 104.8244(15 1_555 1_555 ?
H6B H5A O3 76.3432(9) 1_555 1_555 ?
H6B H5A O3 69.4069(10) 4_545 1_555 ?
H6C H5A O3 69.4069(10) 1_555 1_555 ?
H6C H5A O3 76.3432(9) 4_545 1_555 ?
H2A H5B C4 130.1471(15 4_445 1_555 ?
H2A H5B C5 126.6306(19 4_445 1_555 ?
H2A H5B H5A 138.6904(19 4_445 1_555 ?
H2A H5B H5B 138.6904(19 4_445 4_545 ?
H2A H5B C6 83.9461(10) 4_445 1_555 ?
H2A H5B H6A 71.6397(9) 4_445 1_555 ?
H2A H5B H6B 70.0928(9) 4_445 1_555 ?
H2A H5B H6B 97.6775(12) 4_445 4_545 ?
H2A H5B H6C 97.6774(12) 4_445 1_555 ?
H2A H5B H6C 70.0928(9) 4_445 4_545 ?
H2A H5B O3 109.1778(15 4_445 4_545 ?
H2B H5B C4 130.1471(15 1_445 1_555 ?
H2B H5B C5 126.6306(19 1_445 1_555 ?
H2B H5B H5A 138.6904(19 1_445 1_555 ?
H2B H5B H5B 138.6904(19 1_445 4_545 ?
H2B H5B C6 83.9461(10) 1_445 1_555 ?
H2B H5B H6A 71.6397(9) 1_445 1_555 ?
H2B H5B H6B 70.0928(9) 1_445 1_555 ?
H2B H5B H6B 97.6775(12) 1_445 4_545 ?
H2B H5B H6C 97.6774(12) 1_445 1_555 ?
H2B H5B H6C 70.0928(9) 1_445 4_545 ?
H2B H5B O3 109.1778(15 1_445 4_545 ?
C4 H5B H5A 67.2571(11) 1_555 1_555 ?
C4 H5B H5B 67.2571(11) 1_555 4_545 ?
C4 H5B C6 69.0670(9) 1_555 1_555 ?
C4 H5B H6A 92.3115(13) 1_555 1_555 ?
C4 H5B H6B 68.6830(9) 1_555 1_555 ?
C4 H5B H6B 58.9142(8) 1_555 4_545 ?
C4 H5B H6C 58.9142(8) 1_555 1_555 ?
C4 H5B H6C 68.6830(9) 1_555 4_545 ?
C5 H5B H6A 58.8044(10) 1_555 1_555 ?
C5 H5B H6B 59.3743(11) 1_555 1_555 ?
C5 H5B H6C 59.3743(11) 1_555 4_545 ?
C5 H5B O3 69.0787(14) 1_555 4_545 ?
H5A H5B C6 67.4521(10) 1_555 1_555 ?
H5A H5B H6A 70.4170(9) 1_555 1_555 ?
H5A H5B H6B 89.8417(12) 1_555 1_555 ?
H5A H5B H6B 56.1714(10) 1_555 4_545 ?
H5A H5B H6C 56.1714(10) 1_555 1_555 ?
H5A H5B H6C 89.8417(12) 1_555 4_545 ?
H5A H5B O3 95.8054(14) 1_555 4_545 ?
H5B H5B C6 67.4521(10) 4_545 1_555 ?
H5B H5B H6A 70.4170(9) 4_545 1_555 ?
H5B H5B H6B 89.8417(12) 4_545 1_555 ?
H5B H5B H6B 56.1713(10) 4_545 4_545 ?
H5B H5B H6C 56.1713(10) 4_545 1_555 ?
H5B H5B H6C 89.8417(12) 4_545 4_545 ?
H5B H5B O3 95.8054(14) 4_545 4_545 ?
C6 H5B O3 81.4380(11) 1_555 4_545 ?
H6A H5B O3 104.8244(15 1_555 4_545 ?
H6B H5B O3 69.4069(10) 1_555 4_545 ?
H6B H5B O3 76.3432(9) 4_545 4_545 ?
H6C H5B O3 76.3432(9) 1_555 4_545 ?
H6C H5B O3 69.4069(10) 4_545 4_545 ?
C4 C6 H5A 55.1269(8) 1_555 1_555 ?
C4 C6 H5A 55.1269(8) 1_555 4_545 ?
C4 C6 H5B 55.1269(8) 1_555 1_555 ?
C4 C6 H5B 55.1269(8) 1_555 4_545 ?
C4 C6 H6A 147.838(2) 1_555 1_555 ?
C4 C6 H6B 88.3020(13) 1_555 1_555 ?
C4 C6 H6B 88.3020(13) 1_555 4_545 ?
C4 C6 H6C 88.3020(13) 1_555 1_555 ?
C4 C6 H6C 88.3020(13) 1_555 4_545 ?
C5 C6 H6A 109.3879(15 1_555 1_555 ?
C5 C6 H6B 109.5865(15 1_555 1_555 ?
C5 C6 H6B 109.5865(15 1_555 4_545 ?
C5 C6 H6C 109.5865(15 1_555 1_555 ?
C5 C6 H6C 109.5866(15 1_555 4_545 ?
H5A C6 H5A 45.0958(7) 1_555 4_545 ?
H5A C6 H5B 45.0958(7) 1_555 1_555 ?
H5A C6 H6A 95.6207(14) 1_555 1_555 ?
H5A C6 H6B 135.5831(18 1_555 1_555 ?
H5A C6 H6B 95.0480(17) 1_555 4_545 ?
H5A C6 H6C 95.0480(17) 1_555 1_555 ?
H5A C6 H6C 135.5830(18 1_555 4_545 ?
H5A C6 H5B 45.0958(7) 4_545 4_545 ?
H5A C6 H6A 95.6207(14) 4_545 1_555 ?
H5A C6 H6B 95.0480(17) 4_545 1_555 ?
H5A C6 H6B 135.5830(18 4_545 4_545 ?
H5A C6 H6C 135.5830(18 4_545 1_555 ?
H5A C6 H6C 95.0480(17) 4_545 4_545 ?
H5B C6 H5B 45.0958(7) 1_555 4_545 ?
H5B C6 H6A 95.6207(14) 1_555 1_555 ?
H5B C6 H6B 95.0480(17) 1_555 1_555 ?
H5B C6 H6B 135.5830(18 1_555 4_545 ?
H5B C6 H6C 135.5831(18 1_555 1_555 ?
H5B C6 H6C 95.0480(17) 1_555 4_545 ?
H5B C6 H6A 95.6207(14) 4_545 1_555 ?
H5B C6 H6B 135.5830(18 4_545 1_555 ?
H5B C6 H6B 95.0480(17) 4_545 4_545 ?
H5B C6 H6C 95.0480(17) 4_545 1_555 ?
H5B C6 H6C 135.5831(18 4_545 4_545 ?
H6A C6 H6B 109.3851(15 1_555 1_555 ?
H6A C6 H6B 109.3851(15 1_555 4_545 ?
H6A C6 H6C 109.3851(15 1_555 1_555 ?
H6A C6 H6C 109.3851(15 1_555 4_545 ?
H6B C6 H6B 109.4958(16 1_555 4_545 ?
H6B C6 H6C 109.4957(16 1_555 1_555 ?
H6B C6 H6C 109.4957(16 4_545 4_545 ?
H6C C6 H6C 109.4957(16 1_555 4_545 ?
C5 H6A H6B 67.3689(9) 1_555 1_555 ?
C5 H6A H6B 67.3689(9) 1_555 4_545 ?
C5 H6A H6C 67.3690(9) 1_555 1_555 ?
C5 H6A H6C 67.3690(9) 1_555 4_545 ?
H5A H6A C6 60.4446(12) 1_555 1_555 ?
H5A H6A H6B 89.8261(11) 1_555 1_555 ?
H5A H6A H6B 70.2331(11) 1_555 4_545 ?
H5A H6A H6C 70.2332(11) 1_555 1_555 ?
H5A H6A H6C 89.8261(11) 1_555 4_545 ?
H5A H6A C6 60.4446(12) 4_545 1_555 ?
H5A H6A H6B 70.2332(11) 4_545 1_555 ?
H5A H6A H6B 89.8261(11) 4_545 4_545 ?
H5A H6A H6C 89.8262(11) 4_545 1_555 ?
H5A H6A H6C 70.2332(11) 4_545 4_545 ?
H5B H6A C6 60.4446(12) 1_555 1_555 ?
H5B H6A H6B 70.2332(11) 1_555 1_555 ?
H5B H6A H6B 89.8261(11) 1_555 4_545 ?
H5B H6A H6C 89.8262(11) 1_555 1_555 ?
H5B H6A H6C 70.2332(11) 1_555 4_545 ?
H5B H6A C6 60.4446(12) 4_545 1_555 ?
H5B H6A H6B 89.8262(11) 4_545 1_555 ?
H5B H6A H6B 70.2331(11) 4_545 4_545 ?
H5B H6A H6C 70.2332(11) 4_545 1_555 ?
H5B H6A H6C 89.8262(11) 4_545 4_545 ?
H6B H6A H6B 59.9975(9) 1_555 4_545 ?
H6B H6A H6C 59.9975(9) 1_555 1_555 ?
H6B H6A H6C 59.9975(9) 4_545 4_545 ?
H6C H6A H6C 59.9975(9) 1_555 4_545 ?
C4 H6B H5A 49.8638(8) 1_555 4_545 ?
C4 H6B H5B 49.8638(8) 1_555 1_555 ?
C4 H6B C6 69.0450(12) 1_555 1_555 ?
C4 H6B H6A 100.8102(15 1_555 1_555 ?
C4 H6B H6B 71.6598(9) 1_555 4_545 ?
C4 H6B H6C 71.6598(9) 1_555 1_555 ?
C5 H6B H6A 67.2798(9) 1_555 1_555 ?
C5 H6B H6B 67.3331(10) 1_555 4_545 ?
C5 H6B H6C 67.3331(10) 1_555 1_555 ?
C5 H6B O3 56.5709(8) 1_555 4_545 ?
H5A H6B H6A 56.5021(8) 1_555 1_555 ?
H5A H6B H6B 56.1714(10) 1_555 4_545 ?
H5A H6B H6C 56.1714(10) 1_555 1_555 ?
H5A H6B O3 67.7681(8) 1_555 4_545 ?
H5A H6B C6 60.9323(11) 4_545 1_555 ?
H5A H6B H6A 70.8569(10) 4_545 1_555 ?
H5A H6B H6B 90.1583(12) 4_545 4_545 ?
H5A H6B H6C 90.1583(12) 4_545 1_555 ?
H5A H6B O3 58.7234(10) 4_545 4_545 ?
H5B H6B C6 60.9323(11) 1_555 1_555 ?
H5B H6B H6A 70.8569(10) 1_555 1_555 ?
H5B H6B H6B 90.1583(12) 1_555 4_545 ?
H5B H6B H6C 90.1583(12) 1_555 1_555 ?
H5B H6B O3 58.7234(10) 1_555 4_545 ?
H5B H6B H6A 56.5021(8) 4_545 1_555 ?
H5B H6B H6B 56.1714(10) 4_545 4_545 ?
H5B H6B H6C 56.1714(10) 4_545 1_555 ?
H5B H6B O3 67.7681(8) 4_545 4_545 ?
C6 H6B O3 94.9182(17) 1_555 4_545 ?
H6A H6B H6B 60.0013(9) 1_555 4_545 ?
H6A H6B H6C 60.0012(9) 1_555 1_555 ?
H6A H6B O3 123.8445(18 1_555 4_545 ?
H6B H6B O3 95.4325(12) 4_545 4_545 ?
H6C H6B O3 95.4325(12) 1_555 4_545 ?
C4 H6C H5A 49.8638(8) 1_555 1_555 ?
C4 H6C H5B 49.8638(8) 1_555 4_545 ?
C4 H6C C6 69.0450(12) 1_555 1_555 ?
C4 H6C H6A 100.8102(15 1_555 1_555 ?
C4 H6C H6B 71.6598(9) 1_555 1_555 ?
C4 H6C H6C 71.6598(9) 1_555 4_545 ?
C5 H6C H6A 67.2798(9) 1_555 1_555 ?
C5 H6C H6B 67.3331(10) 1_555 1_555 ?
C5 H6C H6C 67.3331(10) 1_555 4_545 ?
C5 H6C O3 56.5709(8) 1_555 1_555 ?
H5A H6C C6 60.9323(11) 1_555 1_555 ?
H5A H6C H6A 70.8569(10) 1_555 1_555 ?
H5A H6C H6B 90.1583(12) 1_555 1_555 ?
H5A H6C H6C 90.1583(12) 1_555 4_545 ?
H5A H6C O3 58.7234(10) 1_555 1_555 ?
H5A H6C H6A 56.5021(8) 4_545 1_555 ?
H5A H6C H6B 56.1714(10) 4_545 1_555 ?
H5A H6C H6C 56.1714(10) 4_545 4_545 ?
H5A H6C O3 67.7681(8) 4_545 1_555 ?
H5B H6C H6A 56.5021(8) 1_555 1_555 ?
H5B H6C H6B 56.1714(10) 1_555 1_555 ?
H5B H6C H6C 56.1713(10) 1_555 4_545 ?
H5B H6C O3 67.7681(8) 1_555 1_555 ?
H5B H6C C6 60.9323(11) 4_545 1_555 ?
H5B H6C H6A 70.8569(10) 4_545 1_555 ?
H5B H6C H6B 90.1583(12) 4_545 1_555 ?
H5B H6C H6C 90.1583(12) 4_545 4_545 ?
H5B H6C O3 58.7234(10) 4_545 1_555 ?
C6 H6C O3 94.9182(17) 1_555 1_555 ?
H6A H6C H6B 60.0013(9) 1_555 1_555 ?
H6A H6C H6C 60.0012(9) 1_555 4_545 ?
H6A H6C O3 123.8445(18 1_555 1_555 ?
H6B H6C O3 95.4325(12) 1_555 1_555 ?
H6C H6C O3 95.4325(12) 4_545 1_555 ?
C1 O1 H2A 48.5971(10) 1_555 1_555 ?
C1 O1 H2A 48.5971(10) 1_555 4_555 ?
C1 O1 H2B 48.5971(10) 1_555 1_555 ?
C1 O1 H2B 48.5971(10) 1_555 4_555 ?
C1 O1 Pb1 92.4777(16) 1_555 1_555 ?
C2 O1 O2 63.7048(10) 1_555 1_555 ?
C2 O1 Pb1 125.0744(17 1_555 1_555 ?
H2A O1 O2 77.7727(12) 1_555 1_555 ?
H2A O1 Pb1 135.5615(18 1_555 1_555 ?
H2A O1 O2 77.7727(12) 4_555 1_555 ?
H2A O1 Pb1 135.5615(18 4_555 1_555 ?
H2B O1 O2 77.7727(12) 1_555 1_555 ?
H2B O1 Pb1 135.5615(18 1_555 1_555 ?
H2B O1 O2 77.7727(12) 4_555 1_555 ?
H2B O1 Pb1 135.5615(18 4_555 1_555 ?
O2 O1 Pb1 61.3696(10) 1_555 1_555 ?
C1 O2 H2A 150.277(3) 1_555 1_455 ?
C1 O2 H2A 150.277(3) 1_555 4_455 ?
C1 O2 H2B 150.277(3) 1_555 1_455 ?
C1 O2 H2B 150.277(3) 1_555 4_455 ?
C1 O2 C3 69.0623(12) 1_555 1_555 ?
C1 O2 H3B 80.9774(13) 1_555 1_555 ?
C1 O2 H3B 80.9774(13) 1_555 4_555 ?
C1 O2 H3C 80.9774(13) 1_555 1_555 ?
C1 O2 H3C 80.9774(13) 1_555 4_555 ?
C1 O2 Pb1 94.3224(15) 1_555 1_555 ?
C2 O2 H2A 118.3365(19 1_555 1_455 ?
C2 O2 H2A 118.3365(19 1_555 4_455 ?
C2 O2 H2B 118.3365(19 1_555 1_455 ?
C2 O2 H2B 118.3365(19 1_555 4_455 ?
C2 O2 H3B 47.4129(8) 1_555 1_555 ?
C2 O2 H3B 47.4129(8) 1_555 4_555 ?
C2 O2 H3C 47.4129(8) 1_555 1_555 ?
C2 O2 H3C 47.4129(8) 1_555 4_555 ?
C2 O2 O1 62.5203(10) 1_555 1_555 ?
C2 O2 Pb1 129.9098(18 1_555 1_555 ?
H2A O2 C3 86.4836(13) 1_455 1_555 ?
H2A O2 H3B 81.1876(11) 1_455 1_555 ?
H2A O2 H3B 71.0042(11) 1_455 4_555 ?
H2A O2 H3C 71.0042(11) 1_455 1_555 ?
H2A O2 H3C 81.1876(11) 1_455 4_555 ?
H2A O2 O1 162.647(3) 1_455 1_555 ?
H2A O2 Pb1 109.3515(17 1_455 1_555 ?
H2A O2 C3 86.4836(13) 4_455 1_555 ?
H2A O2 H3B 71.0042(11) 4_455 1_555 ?
H2A O2 H3B 81.1876(11) 4_455 4_555 ?
H2A O2 H3C 81.1876(11) 4_455 1_555 ?
H2A O2 H3C 71.0042(11) 4_455 4_555 ?
H2A O2 O1 162.647(3) 4_455 1_555 ?
H2A O2 Pb1 109.3515(17 4_455 1_555 ?
H2B O2 C3 86.4836(13) 1_455 1_555 ?
H2B O2 H3B 71.0042(11) 1_455 1_555 ?
H2B O2 H3B 81.1876(11) 1_455 4_555 ?
H2B O2 H3C 81.1876(11) 1_455 1_555 ?
H2B O2 H3C 71.0042(11) 1_455 4_555 ?
H2B O2 O1 162.647(3) 1_455 1_555 ?
H2B O2 Pb1 109.3515(17 1_455 1_555 ?
H2B O2 C3 86.4836(13) 4_455 1_555 ?
H2B O2 H3B 81.1876(11) 4_455 1_555 ?
H2B O2 H3B 71.0042(11) 4_455 4_555 ?
H2B O2 H3C 71.0042(11) 4_455 1_555 ?
H2B O2 H3C 81.1876(11) 4_455 4_555 ?
H2B O2 O1 162.647(3) 4_455 1_555 ?
H2B O2 Pb1 109.3515(17 4_455 1_555 ?
C3 O2 O1 95.9952(14) 1_555 1_555 ?
C3 O2 Pb1 163.3848(19 1_555 1_555 ?
H3B O2 O1 106.7160(16 1_555 1_555 ?
H3B O2 Pb1 162.3315(18 1_555 1_555 ?
H3B O2 O1 106.7160(16 4_555 1_555 ?
H3B O2 Pb1 162.3315(18 4_555 1_555 ?
H3C O2 O1 106.7160(16 1_555 1_555 ?
H3C O2 Pb1 162.3315(18 1_555 1_555 ?
H3C O2 O1 106.7160(16 4_555 1_555 ?
H3C O2 Pb1 162.3315(18 4_555 1_555 ?
O1 O2 Pb1 67.3895(11) 1_555 1_555 ?
C4 O3 H5A 52.2776(11) 1_555 1_555 ?
C4 O3 H5B 52.2776(11) 1_555 4_545 ?
C4 O3 H6B 63.0105(9) 1_555 4_545 ?
C4 O3 H6C 63.0105(9) 1_555 1_555 ?
C4 O3 Pb1 148.231(2) 1_555 1_555 ?
C4 O3 Pb1 99.291(2) 1_555 2_746 ?
C5 O3 H6B 45.3852(8) 1_555 4_545 ?
C5 O3 H6C 45.3852(8) 1_555 1_555 ?
C5 O3 O3 63.9163(10) 1_555 4_545 ?
C5 O3 Pb1 117.1009(15 1_555 1_555 ?
C5 O3 Pb1 131.035(2) 1_555 2_746 ?
H5A O3 H6B 51.8698(9) 1_555 4_545 ?
H5A O3 H6C 51.8698(9) 1_555 1_555 ?
H5A O3 O3 84.1945(12) 1_555 4_545 ?
H5A O3 Pb1 95.9674(13) 1_555 1_555 ?
H5A O3 Pb1 149.878(3) 1_555 2_746 ?
H5B O3 H6B 51.8698(9) 4_545 4_545 ?
H5B O3 H6C 51.8698(9) 4_545 1_555 ?
H5B O3 O3 84.1946(12) 4_545 4_545 ?
H5B O3 Pb1 95.9674(13) 4_545 1_555 ?
H5B O3 Pb1 149.878(3) 4_545 2_746 ?
H6B O3 O3 84.5675(10) 4_545 4_545 ?
H6B O3 Pb1 100.0193(11 4_545 1_555 ?
H6B O3 Pb1 129.5575(19 4_545 2_746 ?
H6C O3 O3 84.5675(10) 1_555 4_545 ?
H6C O3 Pb1 100.0193(11 1_555 1_555 ?
H6C O3 Pb1 129.5575(19 1_555 2_746 ?
O3 O3 Pb1 174.320(2) 4_545 1_555 ?
O3 O3 Pb1 67.1201(11) 4_545 2_746 ?
Pb1 O3 Pb1 111.6529(14 1_555 2_746 ?
C1 Pb1 O3 84.3203(10) 1_555 1_555 ?
C1 Pb1 O3 100.4795(13 1_555 2_756 ?
C1 Pb1 O3 100.4795(13 1_555 3_756 ?
C1 Pb1 O3 84.3203(10) 1_555 4_555 ?
O1 Pb1 O2 51.2409(9) 1_555 1_555 ?
O1 Pb1 O3 84.8040(11) 1_555 1_555 ?
O1 Pb1 O3 78.5380(10) 1_555 2_756 ?
O1 Pb1 O3 78.5380(10) 1_555 3_756 ?
O1 Pb1 O3 84.8040(11) 1_555 4_555 ?
O2 Pb1 O3 84.9618(10) 1_555 1_555 ?
O2 Pb1 O3 125.2480(18 1_555 2_756 ?
O2 Pb1 O3 125.2480(18 1_555 3_756 ?
O2 Pb1 O3 84.9618(10) 1_555 4_555 ?
O3 Pb1 O3 113.8787(14 1_555 2_756 ?
O3 Pb1 O3 68.3471(10) 1_555 3_756 ?
O3 Pb1 O3 168.641(2) 1_555 4_555 ?
O3 Pb1 O3 45.7599(8) 2_756 3_756 ?
O3 Pb1 O3 68.3471(10) 2_756 4_555 ?
O3 Pb1 O3 113.8787(14 3_756 4_555 ?
_database_code_depnum_ccdc_archive 'CCDC 992164'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_added_by_encifer
_chemical_name_common            'Lead(II) pentanoate'
_chemical_formula_moiety         'C10 H18 O4 Pb'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C10 H18 O4 Pb'
_chemical_formula_weight         409.43
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,-y,-z

_cell_length_a                   4.82727(6)
_cell_length_b                   7.27531(7)
_cell_length_c                   18.08886(16)
_cell_angle_alpha                91.2653(13)
_cell_angle_beta                 96.9135(10)
_cell_angle_gamma                91.2613(12)
_cell_volume                     630.311(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    25.8
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    2.157

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        10311
_pd_meas_2theta_range_min        2.50600
_pd_meas_2theta_range_max        84.98601
_pd_meas_2theta_range_inc        0.008000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        9.5733
_pd_proc_ls_prof_wR_factor       12.4350
_pd_proc_ls_prof_wR_expected     10.7242

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       21.2361
_pd_proc_ls_prof_cwR_factor      21.6900
_pd_proc_ls_prof_cwR_expected    18.7059

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.3445
_pd_proc_ls_prof_echi2           1.3445

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   1.16
_refine_ls_R_I_factor            4.3645
_refine_ls_number_reflns         1126
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.5184
_pd_proc_2theta_range_max        84.9984
_pd_proc_2theta_range_inc        0.008000
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       Pb(C5)2_profile

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.28588 0.24569 0.95831 0.05893 1.00000 Uiso Pb
O4 0.32100 0.89250 0.93460 0.053(6) 1.00000 Uiso O
O1 0.70400 0.21260 0.89130 0.053(6) 1.00000 Uiso O
O2 0.31100 0.27530 0.82650 0.053(6) 1.00000 Uiso O
C4 0.63100 0.19600 0.61460 0.053(6) 1.00000 Uiso C
H4A 0.80370 0.27560 0.61520 0.053(6) 1.00000 Uiso H
H4B 0.69170 0.06540 0.61340 0.053(6) 1.00000 Uiso H
C2 0.69200 0.18600 0.75760 0.053(6) 1.00000 Uiso C
H2A 0.73710 0.05290 0.75480 0.053(6) 1.00000 Uiso H
H2B 0.87240 0.25760 0.75880 0.053(6) 1.00000 Uiso H
C8 0.15700 0.74100 0.77480 0.053(6) 1.00000 Uiso C
H8A 0.32990 0.66580 0.77520 0.053(6) 1.00000 Uiso H
H8B 0.21540 0.87300 0.77410 0.053(6) 1.00000 Uiso H
C5 0.44300 0.23000 0.54450 0.053(6) 1.00000 Uiso C
H5A 0.54400 0.20100 0.50100 0.053(6) 1.00000 Uiso H
H5B 0.38680 0.35990 0.54390 0.053(6) 1.00000 Uiso H
H5C 0.27280 0.14970 0.54250 0.053(6) 1.00000 Uiso H
C1 0.56500 0.22700 0.82980 0.053(6) 1.00000 Uiso C
C10 0.11300 0.71800 0.63220 0.053(6) 1.00000 Uiso C
H10A -0.01980 0.68570 0.58790 0.053(6) 1.00000 Uiso H
H10B 0.27760 0.63760 0.63340 0.053(6) 1.00000 Uiso H
H10C 0.17560 0.84800 0.63000 0.053(6) 1.00000 Uiso H
C7 0.02500 0.70900 0.84610 0.053(6) 1.00000 Uiso C
H7A -0.13190 0.79670 0.84970 0.053(6) 1.00000 Uiso H
H7B -0.05690 0.58140 0.84430 0.053(6) 1.00000 Uiso H
C3 0.50000 0.23400 0.68660 0.053(6) 1.00000 Uiso C
H3A 0.32130 0.16050 0.68480 0.053(6) 1.00000 Uiso H
H3B 0.45210 0.36660 0.68970 0.053(6) 1.00000 Uiso H
C6 0.23100 0.73300 0.91320 0.053(6) 1.00000 Uiso C
C9 -0.03600 0.69300 0.70350 0.053(6) 1.00000 Uiso C
H9A -0.20470 0.77250 0.70140 0.053(6) 1.00000 Uiso H
H9B -0.10260 0.56220 0.70490 0.053(6) 1.00000 Uiso H
O3 0.30500 0.59710 0.95270 0.053(6) 1.00000 Uiso O

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
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
Pb1 O4 2.60833(3) 1_545 ?
Pb1 O4 2.76578(4) 2_667 ?
Pb1 O1 2.48969(3) 1_555 ?
Pb1 O2 2.41600(2) 1_555 ?
Pb1 C1 2.82592(3) 1_555 ?
Pb1 O3 2.56094(2) 1_555 ?
Pb1 O3 2.61795(4) 2_667 ?
O4 C7 2.37859(3) 1_555 ?
O4 C6 1.265952(16 1_555 ?
O4 O3 2.18215(2) 1_555 ?
O1 O2 2.16967(3) 1_555 ?
O1 C2 2.41556(2) 1_555 ?
O1 C1 1.235846(14 1_555 ?
O2 O1 2.16967(3) 1_555 ?
O2 C2 2.43448(3) 1_555 ?
O2 C1 1.277776(17 1_555 ?
O2 C3 2.80376(3) 1_555 ?
C4 H4A 1.003389(14 1_555 ?
C4 H4B 1.001001(11 1_555 ?
C4 C2 2.57078(2) 1_555 ?
C4 C5 1.496456(18 1_555 ?
C4 C3 1.537084(16 1_555 ?
C2 O1 2.41556(2) 1_555 ?
C2 O2 2.43448(3) 1_555 ?
C2 C4 2.57078(2) 1_555 ?
C2 H2A 0.998710(10 1_555 ?
C2 H2B 1.002579(14 1_555 ?
C2 C1 1.534305(16 1_555 ?
C2 C3 1.542049(19 1_555 ?
C8 H8A 1.007381(14 1_555 ?
C8 H8B 0.995675(11 1_555 ?
C8 C10 2.56403(2) 1_555 ?
C8 C7 1.525849(15 1_555 ?
C8 C6 2.48808(2) 1_555 ?
C8 C9 1.526392(19 1_555 ?
C5 C4 1.496456(18 1_555 ?
C5 H5A 0.995458(11 1_555 ?
C5 H5B 0.988885(11 1_555 ?
C5 H5C 0.994192(14 1_555 ?
C5 C3 2.55141(2) 1_555 ?
C1 O1 1.235846(14 1_555 ?
C1 O2 1.277776(17 1_555 ?
C1 C2 1.534305(16 1_555 ?
C1 C3 2.57326(2) 1_555 ?
C10 C8 2.56403(2) 1_555 ?
C10 H10A 0.984734(13 1_555 ?
C10 H10B 0.995405(14 1_555 ?
C10 H10C 0.989644(11 1_555 ?
C10 C9 1.562615(16 1_555 ?
C7 O4 2.37859(3) 1_555 ?
C7 C8 1.525849(15 1_555 ?
C7 H7A 1.008122(14 1_555 ?
C7 H7B 0.999285(12 1_555 ?
C7 C6 1.478173(18 1_555 ?
C7 C9 2.56052(2) 1_555 ?
C7 O3 2.38710(3) 1_555 ?
C3 O2 2.80376(3) 1_555 ?
C3 C4 1.537084(16 1_555 ?
C3 C2 1.542049(19 1_555 ?
C3 C5 2.55141(2) 1_555 ?
C3 C1 2.57326(2) 1_555 ?
C3 H3A 1.001650(14 1_555 ?
C3 H3B 0.998910(10 1_555 ?
C6 O4 1.265952(16 1_555 ?
C6 C8 2.48808(2) 1_555 ?
C6 C7 1.478173(18 1_555 ?
C6 O3 1.265300(17 1_555 ?
C9 C8 1.526392(19 1_555 ?
C9 C10 1.562615(16 1_555 ?
C9 C7 2.56052(2) 1_555 ?
C9 H9A 1.006687(14 1_555 ?
C9 H9B 0.999560(11 1_555 ?
O3 O4 2.18215(2) 1_555 ?
O3 C7 2.38710(3) 1_555 ?
O3 C6 1.265300(17 1_555 ?
O3 O3 2.81372(4) 2_667 ?

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
O4 Pb1 O4 71.0374(15) 1_545 2_667 ?
O4 Pb1 O1 75.2480(14) 1_545 1_555 ?
O4 Pb1 O2 86.2028(16) 1_545 1_555 ?
O4 Pb1 C1 77.1814(14) 1_545 1_555 ?
O4 Pb1 O3 166.283(2) 1_545 1_555 ?
O4 Pb1 O3 116.209(3) 1_545 2_667 ?
O4 Pb1 O1 76.8324(13) 2_667 1_555 ?
O4 Pb1 O2 128.473(2) 2_667 1_555 ?
O4 Pb1 C1 101.8340(17 2_667 1_555 ?
O4 Pb1 O3 113.343(2) 2_667 1_555 ?
O4 Pb1 O3 47.7251(12) 2_667 2_667 ?
O1 Pb1 O2 52.4721(10) 1_555 1_555 ?
O1 Pb1 O3 92.8162(18) 1_555 1_555 ?
O1 Pb1 O3 75.2859(15) 1_555 2_667 ?
O2 Pb1 O3 81.0769(15) 1_555 1_555 ?
O2 Pb1 O3 115.960(2) 1_555 2_667 ?
C1 Pb1 O3 89.1268(17) 1_555 1_555 ?
C1 Pb1 O3 97.0608(17) 1_555 2_667 ?
O3 Pb1 O3 65.8072(14) 1_555 2_667 ?
Pb1 O4 Pb1 108.963(2) 1_565 2_667 ?
Pb1 O4 C7 126.087(3) 1_565 1_555 ?
Pb1 O4 H7A 105.308(2) 1_565 1_555 ?
Pb1 O4 C6 155.571(3) 1_565 1_555 ?
Pb1 O4 O3 160.342(2) 1_565 1_555 ?
Pb1 O4 C7 124.497(3) 2_667 1_555 ?
Pb1 O4 H7A 141.279(3) 2_667 1_555 ?
Pb1 O4 C6 92.260(2) 2_667 1_555 ?
Pb1 O4 O3 62.5854(13) 2_667 1_555 ?
C7 O4 O3 62.9480(13) 1_555 1_555 ?
H7A O4 C6 50.9842(14) 1_555 1_555 ?
H7A O4 O3 79.1498(16) 1_555 1_555 ?
Pb1 O1 O2 62.0182(11) 1_555 1_555 ?
Pb1 O1 C2 124.7801(20 1_555 1_555 ?
Pb1 O1 H2A 128.464(2) 1_555 1_555 ?
Pb1 O1 H2B 141.459(2) 1_555 1_555 ?
Pb1 O1 C1 92.4209(18) 1_555 1_555 ?
O2 O1 C2 63.8740(12) 1_555 1_555 ?
O2 O1 H2A 75.6815(15) 1_555 1_555 ?
O2 O1 H2B 79.7476(15) 1_555 1_555 ?
H2A O1 C1 47.0187(13) 1_555 1_555 ?
H2B O1 C1 50.3524(12) 1_555 1_555 ?
Pb1 O2 O1 65.5097(12) 1_555 1_555 ?
Pb1 O2 C2 127.314(2) 1_555 1_555 ?
Pb1 O2 H2B 111.5639(20 1_555 1_455 ?
Pb1 O2 C1 94.7944(17) 1_555 1_555 ?
Pb1 O2 C3 160.143(2) 1_555 1_555 ?
Pb1 O2 H3A 156.744(2) 1_555 1_555 ?
Pb1 O2 H3B 165.461(2) 1_555 1_555 ?
O1 O2 C2 62.9801(12) 1_555 1_555 ?
O1 O2 H2B 164.556(3) 1_555 1_455 ?
O1 O2 C3 96.0885(16) 1_555 1_555 ?
O1 O2 H3A 109.2415(20 1_555 1_555 ?
O1 O2 H3B 104.6892(19 1_555 1_555 ?
C2 O2 H2B 114.952(2) 1_555 1_455 ?
C2 O2 H3A 47.9427(10) 1_555 1_555 ?
C2 O2 H3B 47.2594(10) 1_555 1_555 ?
H2B O2 C1 145.951(3) 1_455 1_555 ?
H2B O2 C3 84.0834(15) 1_455 1_555 ?
H2B O2 H3A 67.0109(13) 1_455 1_555 ?
H2B O2 H3B 80.7647(15) 1_455 1_555 ?
C1 O2 C3 66.3690(13) 1_555 1_555 ?
C1 O2 H3A 80.2064(17) 1_555 1_555 ?
C1 O2 H3B 77.0820(17) 1_555 1_555 ?
H4A C4 H4B 106.7942(20 1_555 1_555 ?
H4A C4 C2 91.4220(19) 1_555 1_555 ?
H4A C4 H2A 98.797(3) 1_555 1_555 ?
H4A C4 H2B 70.0849(16) 1_555 1_555 ?
H4A C4 C5 108.461(2) 1_555 1_555 ?
H4A C4 H5A 93.169(2) 1_555 1_555 ?
H4A C4 H5B 94.651(2) 1_555 1_555 ?
H4A C4 H5C 135.623(3) 1_555 1_555 ?
H4A C4 C3 108.781(2) 1_555 1_555 ?
H4A C4 H3A 135.661(3) 1_555 1_555 ?
H4A C4 H3B 94.122(2) 1_555 1_555 ?
H4B C4 C2 88.4488(19) 1_555 1_555 ?
H4B C4 H2A 67.2783(15) 1_555 1_555 ?
H4B C4 H2B 93.198(3) 1_555 1_555 ?
H4B C4 C5 108.614(2) 1_555 1_555 ?
H4B C4 H5A 92.620(2) 1_555 1_555 ?
H4B C4 H5B 135.568(3) 1_555 1_555 ?
H4B C4 H5C 94.977(2) 1_555 1_555 ?
H4B C4 C3 109.412(2) 1_555 1_555 ?
H4B C4 H3A 97.470(2) 1_555 1_555 ?
H4B C4 H3B 136.032(3) 1_555 1_555 ?
C2 C4 C5 147.844(2) 1_555 1_555 ?
C2 C4 H5A 174.768(2) 1_555 1_555 ?
C2 C4 H5B 130.248(2) 1_555 1_555 ?
C2 C4 H5C 128.098(2) 1_555 1_555 ?
C2 C4 H3A 52.1129(10) 1_555 1_555 ?
C2 C4 H3B 52.0413(11) 1_555 1_555 ?
H2A C4 C5 152.169(3) 1_555 1_555 ?
H2A C4 H5A 158.848(2) 1_555 1_555 ?
H2A C4 H5B 147.732(3) 1_555 1_555 ?
H2A C4 H5C 125.411(2) 1_555 1_555 ?
H2A C4 C3 48.6431(12) 1_555 1_555 ?
H2A C4 H3A 57.3007(12) 1_555 1_555 ?
H2A C4 H3B 71.6495(15) 1_555 1_555 ?
H2B C4 C5 157.142(3) 1_555 1_555 ?
H2B C4 H5A 163.227(2) 1_555 1_555 ?
H2B C4 H5B 130.985(2) 1_555 1_555 ?
H2B C4 H5C 147.947(3) 1_555 1_555 ?
H2B C4 C3 49.0293(12) 1_555 1_555 ?
H2B C4 H3A 72.0644(15) 1_555 1_555 ?
H2B C4 H3B 57.8275(12) 1_555 1_555 ?
C5 C4 C3 114.4993(17 1_555 1_555 ?
C5 C4 H3A 97.6793(16) 1_555 1_555 ?
C5 C4 H3B 100.2625(18 1_555 1_555 ?
H5A C4 H5B 46.8219(11) 1_555 1_555 ?
H5A C4 H5C 46.7093(10) 1_555 1_555 ?
H5A C4 C3 141.864(2) 1_555 1_555 ?
H5A C4 H3A 122.6563(18 1_555 1_555 ?
H5A C4 H3B 125.003(2) 1_555 1_555 ?
H5B C4 H5C 46.2461(12) 1_555 1_555 ?
H5B C4 C3 99.2241(18) 1_555 1_555 ?
H5B C4 H3A 93.0428(18) 1_555 1_555 ?
H5B C4 H3B 78.2612(14) 1_555 1_555 ?
H5C C4 C3 99.1697(18) 1_555 1_555 ?
H5C C4 H3A 76.1604(13) 1_555 1_555 ?
H5C C4 H3B 96.1757(20) 1_555 1_555 ?
H3A C4 H3B 45.2710(11) 1_555 1_555 ?
C4 H4A C2 67.4494(16) 1_555 1_555 ?
C4 H4A H2B 88.514(2) 1_555 1_555 ?
C4 H4A H5A 61.3685(14) 1_555 1_555 ?
C4 H4A H5B 60.2395(18) 1_555 1_555 ?
C4 H4A H3A 120.911(3) 1_555 1_655 ?
C4 H4A H3B 61.0849(17) 1_555 1_555 ?
C4 H4A H9B 121.619(3) 1_555 1_655 ?
H4B H4A C2 71.3669(13) 1_555 1_555 ?
H4B H4A H2B 87.1897(18) 1_555 1_555 ?
H4B H4A C5 66.8815(14) 1_555 1_555 ?
H4B H4A H5A 69.4399(14) 1_555 1_555 ?
H4B H4A H5B 90.0489(20) 1_555 1_555 ?
H4B H4A C3 67.5735(13) 1_555 1_555 ?
H4B H4A H3A 88.778(2) 1_555 1_655 ?
H4B H4A H3B 90.9089(19) 1_555 1_555 ?
H4B H4A H9B 141.376(3) 1_555 1_655 ?
C2 H4A C5 107.4614(18 1_555 1_555 ?
C2 H4A H5A 128.7607(20 1_555 1_555 ?
C2 H4A H5B 109.337(2) 1_555 1_555 ?
C2 H4A H3A 76.4013(14) 1_555 1_655 ?
C2 H4A H3B 46.9472(10) 1_555 1_555 ?
C2 H4A H9B 70.0638(13) 1_555 1_655 ?
H2B H4A C5 127.820(2) 1_555 1_555 ?
H2B H4A H5A 149.867(2) 1_555 1_555 ?
H2B H4A H5B 124.675(2) 1_555 1_555 ?
H2B H4A C3 51.8695(10) 1_555 1_555 ?
H2B H4A H3A 61.7472(12) 1_555 1_655 ?
H2B H4A H3B 57.8428(11) 1_555 1_555 ?
H2B H4A H9B 56.1852(11) 1_555 1_655 ?
C5 H4A C3 76.1409(13) 1_555 1_555 ?
C5 H4A H3A 151.474(3) 1_555 1_655 ?
C5 H4A H3B 77.2998(14) 1_555 1_555 ?
C5 H4A H9B 123.993(3) 1_555 1_655 ?
H5A H4A C3 100.1729(15 1_555 1_555 ?
H5A H4A H3A 133.163(3) 1_555 1_655 ?
H5A H4A H3B 102.3519(18 1_555 1_555 ?
H5A H4A H9B 137.915(3) 1_555 1_655 ?
H5B H4A C3 76.3146(14) 1_555 1_555 ?
H5B H4A H3A 173.405(3) 1_555 1_655 ?
H5B H4A H3B 66.9794(12) 1_555 1_555 ?
H5B H4A H9B 100.650(2) 1_555 1_655 ?
C3 H4A H3A 109.159(2) 1_555 1_655 ?
C3 H4A H9B 79.0156(17) 1_555 1_655 ?
H3A H4A H3B 119.524(2) 1_655 1_555 ?
H3A H4A H9B 84.2477(17) 1_655 1_655 ?
H3B H4A H9B 60.7689(13) 1_555 1_655 ?
C4 H4B C2 70.0775(15) 1_555 1_555 ?
C4 H4B H2A 91.446(2) 1_555 1_555 ?
C4 H4B H5A 61.8567(14) 1_555 1_555 ?
C4 H4B H5C 60.0398(17) 1_555 1_555 ?
C4 H4B H10C 142.034(4) 1_555 1_645 ?
C4 H4B H3A 58.4447(15) 1_555 1_555 ?
C4 H4B H9A 142.099(3) 1_555 1_645 ?
H4A H4B C2 74.7280(13) 1_555 1_555 ?
H4A H4B H2A 92.7610(18) 1_555 1_555 ?
H4A H4B C5 66.8730(14) 1_555 1_555 ?
H4A H4B H5A 70.0801(14) 1_555 1_555 ?
H4A H4B H5C 90.0317(20) 1_555 1_555 ?
H4A H4B H10C 105.793(2) 1_555 1_645 ?
H4A H4B C3 67.1827(13) 1_555 1_555 ?
H4A H4B H3A 89.0597(18) 1_555 1_555 ?
H4A H4B H9A 135.099(3) 1_555 1_645 ?
C2 H4B C5 109.2511(19 1_555 1_555 ?
C2 H4B H5A 131.679(2) 1_555 1_555 ?
C2 H4B H5C 109.4247(20 1_555 1_555 ?
C2 H4B H10C 99.5998(20) 1_555 1_645 ?
C2 H4B H3A 47.3480(10) 1_555 1_555 ?
C2 H4B H9A 72.6397(13) 1_555 1_645 ?
H2A H4B C5 128.364(2) 1_555 1_555 ?
H2A H4B H5A 152.524(2) 1_555 1_555 ?
H2A H4B H5C 121.813(2) 1_555 1_555 ?
H2A H4B H10C 83.6516(16) 1_555 1_645 ?
H2A H4B C3 52.4542(11) 1_555 1_555 ?
H2A H4B H3A 57.5364(11) 1_555 1_555 ?
H2A H4B H9A 51.2315(10) 1_555 1_645 ?
C5 H4B H10C 146.186(3) 1_555 1_645 ?
C5 H4B C3 76.0071(13) 1_555 1_555 ?
C5 H4B H3A 74.4692(13) 1_555 1_555 ?
C5 H4B H9A 154.374(3) 1_555 1_645 ?
H5A H4B H10C 120.979(3) 1_555 1_645 ?
H5A H4B C3 100.3040(16 1_555 1_555 ?
H5A H4B H3A 99.6144(16) 1_555 1_555 ?
H5A H4B H9A 153.252(3) 1_555 1_645 ?
H5C H4B H10C 149.820(3) 1_555 1_645 ?
H5C H4B C3 76.0922(14) 1_555 1_555 ?
H5C H4B H3A 64.4247(12) 1_555 1_555 ?
H5C H4B H9A 129.644(3) 1_555 1_645 ?
H10C H4B C3 133.580(3) 1_645 1_555 ?
H10C H4B H3A 139.344(3) 1_645 1_555 ?
H10C H4B H9A 51.8621(12) 1_645 1_645 ?
C3 H4B H9A 99.2241(19) 1_555 1_645 ?
H3A H4B H9A 90.8950(19) 1_555 1_645 ?
O1 C2 O2 53.1459(11) 1_555 1_555 ?
O1 C2 C4 171.824(2) 1_555 1_555 ?
O1 C2 H4A 158.131(2) 1_555 1_555 ?
O1 C2 H4B 165.783(2) 1_555 1_555 ?
O1 C2 H2A 97.337(2) 1_555 1_555 ?
O1 C2 H2B 91.9451(18) 1_555 1_555 ?
O1 C2 C3 139.278(2) 1_555 1_555 ?
O1 C2 H3A 123.245(2) 1_555 1_555 ?
O1 C2 H3B 119.658(2) 1_555 1_555 ?
O2 C2 C4 119.9151(19 1_555 1_555 ?
O2 C2 H4A 130.414(2) 1_555 1_555 ?
O2 C2 H4B 131.043(2) 1_555 1_555 ?
O2 C2 H2A 118.268(3) 1_555 1_555 ?
O2 C2 H2B 124.089(3) 1_555 1_555 ?
O2 C2 C3 86.6132(15) 1_555 1_555 ?
O2 C2 H3A 72.3033(13) 1_555 1_555 ?
O2 C2 H3B 73.9679(14) 1_555 1_555 ?
C4 C2 H2A 89.987(2) 1_555 1_555 ?
C4 C2 H2B 89.357(2) 1_555 1_555 ?
C4 C2 C1 146.860(2) 1_555 1_555 ?
C4 C2 H3A 52.0347(10) 1_555 1_555 ?
C4 C2 H3B 52.1674(11) 1_555 1_555 ?
H4A C2 H2A 97.413(2) 1_555 1_555 ?
H4A C2 H2B 68.2804(16) 1_555 1_555 ?
H4A C2 C1 152.052(2) 1_555 1_555 ?
H4A C2 C3 47.8522(11) 1_555 1_555 ?
H4A C2 H3A 71.2342(14) 1_555 1_555 ?
H4A C2 H3B 56.5182(12) 1_555 1_555 ?
H4B C2 H2A 68.5749(15) 1_555 1_555 ?
H4B C2 H2B 94.065(3) 1_555 1_555 ?
H4B C2 C1 155.924(3) 1_555 1_555 ?
H4B C2 C3 49.6146(12) 1_555 1_555 ?
H4B C2 H3A 58.7454(12) 1_555 1_555 ?
H4B C2 H3B 72.5034(15) 1_555 1_555 ?
H2A C2 H2B 107.080(2) 1_555 1_555 ?
H2A C2 C1 109.546(2) 1_555 1_555 ?
H2A C2 C3 108.764(2) 1_555 1_555 ?
H2A C2 H3A 95.086(2) 1_555 1_555 ?
H2A C2 H3B 135.636(3) 1_555 1_555 ?
H2B C2 C1 108.941(2) 1_555 1_555 ?
H2B C2 C3 108.772(2) 1_555 1_555 ?
H2B C2 H3A 135.707(3) 1_555 1_555 ?
H2B C2 H3B 95.951(2) 1_555 1_555 ?
C1 C2 C3 113.5369(17 1_555 1_555 ?
C1 C2 H3A 98.4313(18) 1_555 1_555 ?
C1 C2 H3B 97.4370(18) 1_555 1_555 ?
H3A C2 H3B 45.2867(12) 1_555 1_555 ?
O1 H2A C4 130.0396(19 1_555 1_555 ?
O1 H2A H4B 151.315(2) 1_555 1_555 ?
O1 H2A C2 61.3825(14) 1_555 1_555 ?
O1 H2A H2B 69.7927(13) 1_555 1_555 ?
O1 H2A H8B 103.562(2) 1_555 1_645 ?
O1 H2A H7A 74.8642(14) 1_555 1_645 ?
O1 H2A C3 100.3258(17 1_555 1_555 ?
O1 H2A H3A 101.2840(18 1_555 1_555 ?
O1 H2A H9A 140.340(3) 1_555 1_645 ?
C4 H2A C2 68.7811(15) 1_555 1_555 ?
C4 H2A H2B 72.7020(14) 1_555 1_555 ?
C4 H2A H8B 112.805(2) 1_555 1_645 ?
C4 H2A C1 108.1089(17 1_555 1_555 ?
C4 H2A H7A 155.066(3) 1_555 1_645 ?
C4 H2A H3A 47.2032(11) 1_555 1_555 ?
C4 H2A H9A 89.2083(17) 1_555 1_645 ?
H4B H2A C2 89.9947(20) 1_555 1_555 ?
H4B H2A H2B 88.6000(18) 1_555 1_555 ?
H4B H2A H8B 97.4739(20) 1_555 1_645 ?
H4B H2A C1 128.531(2) 1_555 1_555 ?
H4B H2A H7A 133.814(2) 1_555 1_645 ?
H4B H2A C3 52.6361(11) 1_555 1_555 ?
H4B H2A H3A 58.8740(11) 1_555 1_555 ?
H4B H2A H9A 68.0847(13) 1_555 1_645 ?
C2 H2A H8B 133.021(4) 1_555 1_645 ?
C2 H2A H7A 136.149(3) 1_555 1_645 ?
C2 H2A H3A 60.3947(17) 1_555 1_555 ?
C2 H2A H9A 157.895(3) 1_555 1_645 ?
H2B H2A H8B 97.082(2) 1_555 1_645 ?
H2B H2A C1 67.2010(13) 1_555 1_555 ?
H2B H2A H7A 125.460(3) 1_555 1_645 ?
H2B H2A C3 67.4573(14) 1_555 1_555 ?
H2B H2A H3A 90.3681(20) 1_555 1_555 ?
H2B H2A H9A 139.766(3) 1_555 1_645 ?
H8B H2A C1 128.855(3) 1_645 1_555 ?
H8B H2A H7A 53.0231(12) 1_645 1_645 ?
H8B H2A C3 144.710(3) 1_645 1_555 ?
H8B H2A H3A 155.127(3) 1_645 1_555 ?
H8B H2A H9A 56.6637(13) 1_645 1_645 ?
C1 H2A H7A 95.6252(19) 1_555 1_645 ?
C1 H2A C3 75.9582(13) 1_555 1_555 ?
C1 H2A H3A 75.8655(14) 1_555 1_555 ?
C1 H2A H9A 152.629(3) 1_555 1_645 ?
H7A H2A C3 160.965(3) 1_645 1_555 ?
H7A H2A H3A 137.139(3) 1_645 1_555 ?
H7A H2A H9A 65.8942(12) 1_645 1_645 ?
C3 H2A H9A 114.825(2) 1_555 1_645 ?
H3A H2A H9A 103.396(2) 1_555 1_645 ?
O1 H2B O2 83.4336(15) 1_555 1_655 ?
O1 H2B C4 134.3801(19 1_555 1_555 ?
O1 H2B H4A 154.645(2) 1_555 1_555 ?
O1 H2B C2 65.8080(15) 1_555 1_555 ?
O1 H2B H2A 75.4058(14) 1_555 1_555 ?
O1 H2B H7B 68.9636(13) 1_555 1_655 ?
O1 H2B C3 102.9201(17 1_555 1_555 ?
O1 H2B H3A 138.030(2) 1_555 1_655 ?
O1 H2B H3B 100.7905(18 1_555 1_555 ?
O1 H2B H9B 121.402(2) 1_555 1_655 ?
O2 H2B C4 139.522(3) 1_655 1_555 ?
O2 H2B H4A 121.844(2) 1_655 1_555 ?
O2 H2B C2 139.437(3) 1_655 1_555 ?
O2 H2B H2A 112.688(3) 1_655 1_555 ?
O2 H2B C1 110.467(2) 1_655 1_555 ?
O2 H2B H7B 69.0947(15) 1_655 1_655 ?
O2 H2B C3 173.203(3) 1_655 1_555 ?
O2 H2B H3A 62.8822(12) 1_655 1_655 ?
O2 H2B H3B 157.535(3) 1_655 1_555 ?
O2 H2B H9B 95.911(2) 1_655 1_655 ?
C4 H2B C2 69.2539(16) 1_555 1_555 ?
C4 H2B H2A 73.3071(15) 1_555 1_555 ?
C4 H2B C1 108.5677(16 1_555 1_555 ?
C4 H2B H7B 130.340(3) 1_555 1_655 ?
C4 H2B H3A 76.9395(15) 1_555 1_655 ?
C4 H2B H3B 47.3414(11) 1_555 1_555 ?
C4 H2B H9B 77.2325(16) 1_555 1_655 ?
H4A H2B C2 90.6033(19) 1_555 1_555 ?
H4A H2B H2A 91.2638(18) 1_555 1_555 ?
H4A H2B C1 127.6893(19 1_555 1_555 ?
H4A H2B H7B 119.191(2) 1_555 1_655 ?
H4A H2B C3 51.7398(10) 1_555 1_555 ?
H4A H2B H3A 63.1543(12) 1_555 1_655 ?
H4A H2B H3B 56.9406(11) 1_555 1_555 ?
H4A H2B H9B 62.4376(12) 1_555 1_655 ?
C2 H2B H7B 118.417(3) 1_555 1_655 ?
C2 H2B H3A 125.816(3) 1_555 1_655 ?
C2 H2B H3B 59.6153(18) 1_555 1_555 ?
C2 H2B H9B 122.176(3) 1_555 1_655 ?
H2A H2B C1 67.4993(13) 1_555 1_555 ?
H2A H2B H7B 143.943(3) 1_555 1_655 ?
H2A H2B C3 67.2690(15) 1_555 1_555 ?
H2A H2B H3A 94.3247(20) 1_555 1_655 ?
H2A H2B H3B 89.6500(20) 1_555 1_555 ?
H2A H2B H9B 149.020(3) 1_555 1_655 ?
C1 H2B H7B 78.0883(16) 1_555 1_655 ?
C1 H2B C3 75.9940(13) 1_555 1_555 ?
C1 H2B H3A 157.374(3) 1_555 1_655 ?
C1 H2B H3B 74.9523(14) 1_555 1_555 ?
C1 H2B H9B 114.422(2) 1_555 1_655 ?
H7B H2B C3 115.239(3) 1_655 1_555 ?
H7B H2B H3A 115.763(2) 1_655 1_655 ?
H7B H2B H3B 91.6343(20) 1_655 1_555 ?
H7B H2B H9B 56.8301(11) 1_655 1_655 ?
C3 H2B H3A 110.347(2) 1_555 1_655 ?
C3 H2B H9B 82.9068(17) 1_555 1_655 ?
H3A H2B H3B 120.028(2) 1_655 1_555 ?
H3A H2B H9B 88.1333(17) 1_655 1_655 ?
H3B H2B H9B 62.9114(14) 1_555 1_655 ?
H8A C8 H8B 107.6267(20 1_555 1_555 ?
H8A C8 C10 87.2411(20) 1_555 1_555 ?
H8A C8 H10B 66.3226(16) 1_555 1_555 ?
H8A C8 H10C 93.130(2) 1_555 1_555 ?
H8A C8 C7 109.454(2) 1_555 1_555 ?
H8A C8 H7A 135.947(3) 1_555 1_555 ?
H8A C8 H7B 98.753(2) 1_555 1_555 ?
H8A C8 C6 86.9834(18) 1_555 1_555 ?
H8A C8 C9 108.418(2) 1_555 1_555 ?
H8A C8 H9A 135.592(3) 1_555 1_555 ?
H8A C8 H9B 96.063(2) 1_555 1_555 ?
H8B C8 C10 90.909(2) 1_555 1_555 ?
H8B C8 H10B 98.132(3) 1_555 1_555 ?
H8B C8 H10C 69.9071(15) 1_555 1_555 ?
H8B C8 C7 108.290(2) 1_555 1_555 ?
H8B C8 H7A 91.9454(20) 1_555 1_555 ?
H8B C8 H7B 135.043(3) 1_555 1_555 ?
H8B C8 C6 93.045(2) 1_555 1_555 ?
H8B C8 C9 108.818(3) 1_555 1_555 ?
H8B C8 H9A 94.127(2) 1_555 1_555 ?
H8B C8 H9B 135.730(3) 1_555 1_555 ?
C10 C8 C7 148.319(2) 1_555 1_555 ?
C10 C8 H7A 132.590(2) 1_555 1_555 ?
C10 C8 H7B 126.752(2) 1_555 1_555 ?
C10 C8 C6 173.777(2) 1_555 1_555 ?
C10 C8 H9A 53.3948(11) 1_555 1_555 ?
C10 C8 H9B 52.7103(12) 1_555 1_555 ?
H10B C8 C7 152.947(2) 1_555 1_555 ?
H10B C8 H7A 150.702(2) 1_555 1_555 ?
H10B C8 H7B 125.971(2) 1_555 1_555 ?
H10B C8 C6 153.084(2) 1_555 1_555 ?
H10B C8 C9 49.2741(12) 1_555 1_555 ?
H10B C8 H9A 72.7132(14) 1_555 1_555 ?
H10B C8 H9B 57.7940(12) 1_555 1_555 ?
H10C C8 C7 156.279(3) 1_555 1_555 ?
H10C C8 H7A 130.883(2) 1_555 1_555 ?
H10C C8 H7B 144.976(3) 1_555 1_555 ?
H10C C8 C6 162.166(2) 1_555 1_555 ?
H10C C8 C9 49.0451(12) 1_555 1_555 ?
H10C C8 H9A 58.2031(12) 1_555 1_555 ?
H10C C8 H9B 72.0016(15) 1_555 1_555 ?
C7 C8 C9 114.0482(17 1_555 1_555 ?
C7 C8 H9A 99.1088(18) 1_555 1_555 ?
C7 C8 H9B 97.7047(19) 1_555 1_555 ?
H7A C8 H7B 45.6171(10) 1_555 1_555 ?
H7A C8 C6 52.0944(10) 1_555 1_555 ?
H7A C8 C9 101.4314(17 1_555 1_555 ?
H7A C8 H9A 79.2008(13) 1_555 1_555 ?
H7A C8 H9B 96.2958(19) 1_555 1_555 ?
H7B C8 C6 52.0943(11) 1_555 1_555 ?
H7B C8 C9 95.9416(17) 1_555 1_555 ?
H7B C8 H9A 91.4965(18) 1_555 1_555 ?
H7B C8 H9B 74.0462(13) 1_555 1_555 ?
C6 C8 C9 147.023(2) 1_555 1_555 ?
C6 C8 H9A 130.953(2) 1_555 1_555 ?
C6 C8 H9B 125.746(2) 1_555 1_555 ?
H9A C8 H9B 45.7215(12) 1_555 1_555 ?
C8 H8A C10 70.9575(16) 1_555 1_555 ?
C8 H8A H10B 92.4687(20) 1_555 1_555 ?
C8 H8A H7B 57.2021(16) 1_555 1_555 ?
C8 H8A H3B 131.909(3) 1_555 1_555 ?
C8 H8A C6 70.5698(16) 1_555 1_555 ?
C8 H8A H9B 59.3428(19) 1_555 1_555 ?
H8B H8A C10 74.7283(15) 1_555 1_555 ?
H8B H8A H10B 92.7635(18) 1_555 1_555 ?
H8B H8A C7 66.3785(13) 1_555 1_555 ?
H8B H8A H7B 87.4924(18) 1_555 1_555 ?
H8B H8A H3B 145.483(3) 1_555 1_555 ?
H8B H8A C6 75.6587(14) 1_555 1_555 ?
H8B H8A C9 66.9673(15) 1_555 1_555 ?
H8B H8A H9B 89.182(2) 1_555 1_555 ?
C10 H8A C7 109.8977(17 1_555 1_555 ?
C10 H8A H7B 107.3959(17 1_555 1_555 ?
C10 H8A H3B 71.4379(14) 1_555 1_555 ?
C10 H8A C6 141.460(2) 1_555 1_555 ?
C10 H8A H9B 48.2008(11) 1_555 1_555 ?
H10B H8A C7 129.3531(20 1_555 1_555 ?
H10B H8A H7B 120.7711(19 1_555 1_555 ?
H10B H8A H3B 52.7197(11) 1_555 1_555 ?
H10B H8A C6 162.688(2) 1_555 1_555 ?
H10B H8A C9 53.5779(11) 1_555 1_555 ?
H10B H8A H9B 58.5988(12) 1_555 1_555 ?
C7 H8A H3B 132.631(3) 1_555 1_555 ?
C7 H8A C9 75.8210(13) 1_555 1_555 ?
C7 H8A H9B 74.7577(14) 1_555 1_555 ?
H7B H8A H3B 108.845(2) 1_555 1_555 ?
H7B H8A C6 47.1515(10) 1_555 1_555 ?
H7B H8A C9 72.9226(13) 1_555 1_555 ?
H7B H8A H9B 62.1860(12) 1_555 1_555 ?
H3B H8A C6 137.595(3) 1_555 1_555 ?
H3B H8A C9 88.4631(19) 1_555 1_555 ?
H3B H8A H9B 73.3645(15) 1_555 1_555 ?
C6 H8A C9 109.3889(18 1_555 1_555 ?
C6 H8A H9B 107.643(2) 1_555 1_555 ?
H2A H8B C8 104.540(3) 1_465 1_555 ?
H2A H8B H8A 140.547(3) 1_465 1_555 ?
H2A H8B C10 91.1663(18) 1_465 1_555 ?
H2A H8B H10C 86.2446(16) 1_465 1_555 ?
H2A H8B C7 86.3824(19) 1_465 1_555 ?
H2A H8B H7A 61.9482(13) 1_465 1_555 ?
H2A H8B H3A 75.4017(15) 1_465 1_565 ?
H2A H8B C6 104.450(2) 1_465 1_555 ?
H2A H8B C9 78.2947(16) 1_465 1_555 ?
H2A H8B H9A 53.2623(13) 1_465 1_555 ?
C8 H8B C10 67.9891(15) 1_555 1_555 ?
C8 H8B H10C 88.9511(19) 1_555 1_555 ?
C8 H8B H7A 63.0287(15) 1_555 1_555 ?
C8 H8B H3A 144.976(3) 1_555 1_565 ?
C8 H8B C6 65.5849(15) 1_555 1_555 ?
C8 H8B H9A 61.1229(17) 1_555 1_555 ?
H8A H8B C10 70.9392(14) 1_555 1_555 ?
H8A H8B H10C 87.2765(17) 1_555 1_555 ?
H8A H8B C7 67.8512(13) 1_555 1_555 ?
H8A H8B H7A 92.3016(18) 1_555 1_555 ?
H8A H8B H3A 130.081(3) 1_555 1_565 ?
H8A H8B C6 69.3092(12) 1_555 1_555 ?
H8A H8B C9 67.1975(14) 1_555 1_555 ?
H8A H8B H9A 90.8122(20) 1_555 1_555 ?
C10 H8B C7 108.5726(17 1_555 1_555 ?
C10 H8B H7A 112.9570(18 1_555 1_555 ?
C10 H8B H3A 76.9874(15) 1_555 1_565 ?
C10 H8B C6 133.3396(20 1_555 1_555 ?
C10 H8B H9A 48.2809(11) 1_555 1_555 ?
H10C H8B C7 128.438(2) 1_555 1_555 ?
H10C H8B H7A 127.0145(19 1_555 1_555 ?
H10C H8B H3A 56.0278(11) 1_555 1_565 ?
H10C H8B C6 154.009(2) 1_555 1_555 ?
H10C H8B C9 52.1555(12) 1_555 1_555 ?
H10C H8B H9A 58.3695(11) 1_555 1_555 ?
C7 H8B H3A 161.181(3) 1_555 1_565 ?
C7 H8B C9 76.3844(14) 1_555 1_555 ?
C7 H8B H9A 76.8645(14) 1_555 1_555 ?
H7A H8B H3A 135.852(3) 1_555 1_565 ?
H7A H8B C6 46.7193(10) 1_555 1_555 ?
H7A H8B C9 79.1559(14) 1_555 1_555 ?
H7A H8B H9A 68.6657(12) 1_555 1_555 ?
H3A H8B C6 149.239(3) 1_565 1_555 ?
H3A H8B C9 103.925(2) 1_565 1_555 ?
H3A H8B H9A 95.450(2) 1_565 1_555 ?
C6 H8B C9 106.1353(19 1_555 1_555 ?
C6 H8B H9A 109.1570(20 1_555 1_555 ?
C4 C5 H5A 108.9228(18 1_555 1_555 ?
C4 C5 H5B 109.666(2) 1_555 1_555 ?
C4 C5 H5C 109.404(2) 1_555 1_555 ?
C4 C5 H3A 49.3945(11) 1_555 1_555 ?
C4 C5 H3B 47.7875(12) 1_555 1_555 ?
H4A C5 H4B 46.2455(12) 1_555 1_555 ?
H4A C5 H5A 93.409(2) 1_555 1_555 ?
H4A C5 H5B 95.368(2) 1_555 1_555 ?
H4A C5 H5C 137.076(3) 1_555 1_555 ?
H4A C5 C3 52.6364(11) 1_555 1_555 ?
H4A C5 H3A 73.0151(14) 1_555 1_555 ?
H4A C5 H3B 56.7920(12) 1_555 1_555 ?
H4B C5 H5A 92.774(2) 1_555 1_555 ?
H4B C5 H5B 137.222(3) 1_555 1_555 ?
H4B C5 H5C 95.479(2) 1_555 1_555 ?
H4B C5 C3 52.8068(11) 1_555 1_555 ?
H4B C5 H3A 59.1859(12) 1_555 1_555 ?
H4B C5 H3B 71.9451(15) 1_555 1_555 ?
H5A C5 H5B 110.405(2) 1_555 1_555 ?
H5A C5 H5C 109.626(2) 1_555 1_555 ?
H5A C5 C3 142.165(2) 1_555 1_555 ?
H5A C5 H3A 151.004(3) 1_555 1_555 ?
H5A C5 H3B 149.467(3) 1_555 1_555 ?
H5B C5 H5C 108.802(2) 1_555 1_555 ?
H5B C5 C3 91.134(2) 1_555 1_555 ?
H5B C5 H3A 96.551(2) 1_555 1_555 ?
H5B C5 H3B 70.1347(16) 1_555 1_555 ?
H5C C5 C3 90.981(2) 1_555 1_555 ?
H5C C5 H3A 69.4917(16) 1_555 1_555 ?
H5C C5 H3B 98.283(3) 1_555 1_555 ?
C4 H5A H5B 66.7215(14) 1_555 1_555 ?
C4 H5A H5C 66.8020(13) 1_555 1_555 ?
C4 H5A H5C 101.808(2) 1_555 2_656 ?
H4A H5A C5 61.3512(16) 1_555 1_555 ?
H4A H5A H5B 70.5273(15) 1_555 1_555 ?
H4A H5A H5C 90.7082(20) 1_555 1_555 ?
H4A H5A H5C 105.911(2) 1_555 2_656 ?
H4B H5A C5 61.8581(17) 1_555 1_555 ?
H4B H5A H5B 90.8221(20) 1_555 1_555 ?
H4B H5A H5C 71.0169(15) 1_555 1_555 ?
H4B H5A H5C 76.3693(15) 1_555 2_656 ?
C5 H5A H5C 126.954(3) 1_555 2_656 ?
H5B H5A H5C 59.3777(12) 1_555 1_555 ?
H5B H5A H5C 161.192(3) 1_555 2_656 ?
H5C H5A H5C 102.875(2) 1_555 2_656 ?
C4 H5B H5A 66.4566(13) 1_555 1_555 ?
C4 H5B H5C 66.9011(14) 1_555 1_555 ?
C4 H5B H10A 137.215(3) 1_555 2_566 ?
C4 H5B H10B 102.570(2) 1_555 1_555 ?
C4 H5B H3B 51.5802(11) 1_555 1_555 ?
H4A H5B C5 59.9383(17) 1_555 1_555 ?
H4A H5B H5A 68.7894(14) 1_555 1_555 ?
H4A H5B H5C 90.1078(20) 1_555 1_555 ?
H4A H5B H10A 148.243(3) 1_555 2_566 ?
H4A H5B H10B 95.988(2) 1_555 1_555 ?
H4A H5B C3 47.4543(11) 1_555 1_555 ?
H4A H5B H3B 57.0558(11) 1_555 1_555 ?
C5 H5B H10A 94.083(3) 1_555 2_566 ?
C5 H5B H10B 142.071(3) 1_555 1_555 ?
C5 H5B C3 67.8314(15) 1_555 1_555 ?
C5 H5B H3B 89.052(2) 1_555 1_555 ?
H5A H5B H5C 60.2061(12) 1_555 1_555 ?
H5A H5B H10A 79.4595(18) 1_555 2_566 ?
H5A H5B H10B 163.524(3) 1_555 1_555 ?
H5A H5B C3 98.1314(16) 1_555 1_555 ?
H5A H5B H3B 117.962(2) 1_555 1_555 ?
H5C H5B H10A 74.1409(16) 1_555 2_566 ?
H5C H5B H10B 128.498(3) 1_555 1_555 ?
H5C H5B C3 72.9638(14) 1_555 1_555 ?
H5C H5B H3B 90.5274(19) 1_555 1_555 ?
H10A H5B H10B 115.471(2) 2_566 1_555 ?
H10A H5B C3 143.080(2) 2_566 1_555 ?
H10A H5B H3B 147.448(2) 2_566 1_555 ?
H10B H5B C3 74.3344(14) 1_555 1_555 ?
H10B H5B H3B 53.1929(11) 1_555 1_555 ?
C4 H5C H5A 66.4886(12) 1_555 1_555 ?
C4 H5C H5A 91.5864(20) 1_555 2_656 ?
C4 H5C H5B 66.8528(14) 1_555 1_555 ?
C4 H5C H10A 135.739(3) 1_555 2_566 ?
C4 H5C H10C 86.0456(19) 1_555 1_545 ?
C4 H5C H3A 52.5688(11) 1_555 1_555 ?
H4B H5C C5 59.7411(18) 1_555 1_555 ?
H4B H5C H5A 68.3485(14) 1_555 1_555 ?
H4B H5C H5A 67.3506(15) 1_555 2_656 ?
H4B H5C H5B 89.8097(20) 1_555 1_555 ?
H4B H5C H10A 147.103(3) 1_555 2_566 ?
H4B H5C H10C 69.7259(15) 1_555 1_545 ?
H4B H5C C3 47.5829(11) 1_555 1_555 ?
H4B H5C H3A 59.1322(11) 1_555 1_555 ?
C5 H5C H5A 103.738(2) 1_555 2_656 ?
C5 H5C H10A 92.592(3) 1_555 2_566 ?
C5 H5C H10C 128.662(3) 1_555 1_545 ?
C5 H5C C3 67.8617(16) 1_555 1_555 ?
C5 H5C H3A 89.1409(19) 1_555 1_555 ?
H5A H5C H5A 77.1249(14) 1_555 2_656 ?
H5A H5C H5B 60.4162(12) 1_555 1_555 ?
H5A H5C H10A 78.7691(18) 1_555 2_566 ?
H5A H5C H10C 129.525(3) 1_555 1_545 ?
H5A H5C C3 98.2377(16) 1_555 1_555 ?
H5A H5C H3A 118.8461(19 1_555 1_555 ?
H5A H5C H5B 137.045(2) 2_656 1_555 ?
H5A H5C H10A 106.987(2) 2_656 2_566 ?
H5A H5C H10C 61.5253(12) 2_656 1_545 ?
H5A H5C C3 109.482(2) 2_656 1_555 ?
H5A H5C H3A 106.896(2) 2_656 1_555 ?
H5B H5C H10A 72.5672(15) 1_555 2_566 ?
H5B H5C H10C 144.824(3) 1_555 1_545 ?
H5B H5C C3 72.9948(14) 1_555 1_555 ?
H5B H5C H3A 89.3442(17) 1_555 1_555 ?
H10A H5C H10C 138.174(3) 2_566 1_545 ?
H10A H5C C3 141.709(2) 2_566 1_555 ?
H10A H5C H3A 144.596(2) 2_566 1_555 ?
H10C H5C C3 72.1102(15) 1_545 1_555 ?
H10C H5C H3A 55.7327(11) 1_545 1_555 ?
Pb1 C1 O1 61.6706(15) 1_555 1_555 ?
Pb1 C1 O2 58.4247(13) 1_555 1_555 ?
Pb1 C1 C2 170.580(3) 1_555 1_555 ?
Pb1 C1 H2A 145.439(3) 1_555 1_555 ?
Pb1 C1 H2B 161.170(3) 1_555 1_555 ?
Pb1 C1 C3 144.450(2) 1_555 1_555 ?
Pb1 C1 H3A 126.4619(19 1_555 1_555 ?
Pb1 C1 H3B 132.920(2) 1_555 1_555 ?
O1 C1 O2 119.338(2) 1_555 1_555 ?
O1 C1 C2 121.0058(18 1_555 1_555 ?
O1 C1 H2A 107.377(2) 1_555 1_555 ?
O1 C1 H2B 102.5288(17 1_555 1_555 ?
O1 C1 C3 153.864(3) 1_555 1_555 ?
O1 C1 H3A 163.175(3) 1_555 1_555 ?
O1 C1 H3B 154.284(3) 1_555 1_555 ?
O2 C1 C2 119.653(2) 1_555 1_555 ?
O2 C1 H2A 126.999(3) 1_555 1_555 ?
O2 C1 H2B 133.575(3) 1_555 1_555 ?
O2 C1 C3 86.5712(16) 1_555 1_555 ?
O2 C1 H3A 72.7577(16) 1_555 1_555 ?
O2 C1 H3B 75.9773(16) 1_555 1_555 ?
C2 C1 H3A 48.3463(12) 1_555 1_555 ?
C2 C1 H3B 48.9585(12) 1_555 1_555 ?
H2A C1 H2B 45.2997(11) 1_555 1_555 ?
H2A C1 C3 51.9758(11) 1_555 1_555 ?
H2A C1 H3A 57.0491(12) 1_555 1_555 ?
H2A C1 H3B 71.8746(15) 1_555 1_555 ?
H2B C1 C3 52.0879(10) 1_555 1_555 ?
H2B C1 H3A 71.6288(14) 1_555 1_555 ?
H2B C1 H3B 57.8779(12) 1_555 1_555 ?
C8 C10 H10A 142.501(3) 1_555 1_555 ?
C8 C10 H10B 91.961(2) 1_555 1_555 ?
C8 C10 H10C 90.7287(19) 1_555 1_555 ?
C8 C10 H9A 51.6593(10) 1_555 1_555 ?
C8 C10 H9B 51.8216(11) 1_555 1_555 ?
H8A C10 H10A 151.625(3) 1_555 1_555 ?
H8A C10 H10B 70.1935(16) 1_555 1_555 ?
H8A C10 H10C 96.605(2) 1_555 1_555 ?
H8A C10 C9 49.7947(11) 1_555 1_555 ?
H8A C10 H9A 72.1805(14) 1_555 1_555 ?
H8A C10 H9B 58.3730(12) 1_555 1_555 ?
H8B C10 H10A 149.294(4) 1_555 1_555 ?
H8B C10 H10B 99.170(3) 1_555 1_555 ?
H8B C10 H10C 69.6345(16) 1_555 1_555 ?
H8B C10 C9 47.9638(12) 1_555 1_555 ?
H8B C10 H9A 56.1687(12) 1_555 1_555 ?
H8B C10 H9B 71.0142(15) 1_555 1_555 ?
H10A C10 H10B 109.387(2) 1_555 1_555 ?
H10A C10 H10C 109.579(2) 1_555 1_555 ?
H10A C10 C9 109.0540(17 1_555 1_555 ?
H10A C10 H9A 94.1873(19) 1_555 1_555 ?
H10A C10 H9B 94.250(2) 1_555 1_555 ?
H10B C10 H10C 109.2380(20 1_555 1_555 ?
H10B C10 C9 110.626(2) 1_555 1_555 ?
H10B C10 H9A 136.923(3) 1_555 1_555 ?
H10B C10 H9B 96.419(2) 1_555 1_555 ?
H10C C10 C9 108.941(2) 1_555 1_555 ?
H10C C10 H9A 95.103(2) 1_555 1_555 ?
H10C C10 H9B 135.637(3) 1_555 1_555 ?
H5B H10A C10 172.648(4) 2_566 1_555 ?
H5B H10A H10B 147.450(3) 2_566 1_555 ?
H5B H10A H10C 137.337(3) 2_566 1_555 ?
H5B H10A C9 138.649(2) 2_566 1_555 ?
H5B H10A H9A 118.9723(20 2_566 1_555 ?
H5B H10A H9B 124.258(2) 2_566 1_555 ?
H5C H10A C10 139.356(3) 2_566 1_555 ?
H5C H10A H10B 143.537(3) 2_566 1_555 ?
H5C H10A H10C 104.045(2) 2_566 1_555 ?
H5C H10A C9 139.822(2) 2_566 1_555 ?
H5C H10A H9A 115.4467(18 2_566 1_555 ?
H5C H10A H9B 144.465(3) 2_566 1_555 ?
C10 H10A H9A 61.7887(16) 1_555 1_555 ?
C10 H10A H9B 61.5031(17) 1_555 1_555 ?
H10B H10A H10C 60.1601(13) 1_555 1_555 ?
H10B H10A C9 68.4110(13) 1_555 1_555 ?
H10B H10A H9A 91.4908(18) 1_555 1_555 ?
H10B H10A H9B 71.6836(14) 1_555 1_555 ?
H10C H10A C9 67.5117(14) 1_555 1_555 ?
H10C H10A H9A 71.0783(15) 1_555 1_555 ?
H10C H10A H9B 90.6078(19) 1_555 1_555 ?
C8 H10B H5B 145.949(3) 1_555 1_555 ?
C8 H10B C10 67.0869(16) 1_555 1_555 ?
C8 H10B H10A 97.6649(17) 1_555 1_555 ?
C8 H10B H10C 72.2795(13) 1_555 1_555 ?
C8 H10B H3B 85.6533(17) 1_555 1_555 ?
C8 H10B H9A 77.8183(15) 1_555 1_655 ?
C8 H10B H9B 46.4927(10) 1_555 1_555 ?
H8A H10B H5B 130.581(2) 1_555 1_555 ?
H8A H10B C10 88.2615(20) 1_555 1_555 ?
H8A H10B H10A 118.163(2) 1_555 1_555 ?
H8A H10B H10C 88.7065(17) 1_555 1_555 ?
H8A H10B H3B 68.1537(13) 1_555 1_555 ?
H8A H10B C9 51.7755(10) 1_555 1_555 ?
H8A H10B H9A 64.2308(12) 1_555 1_655 ?
H8A H10B H9B 57.7520(11) 1_555 1_555 ?
H5B H10B C10 131.070(3) 1_555 1_555 ?
H5B H10B H10A 96.017(2) 1_555 1_555 ?
H5B H10B H10C 140.654(3) 1_555 1_555 ?
H5B H10B H3B 62.4278(12) 1_555 1_555 ?
H5B H10B C9 135.509(3) 1_555 1_555 ?
H5B H10B H9A 106.048(2) 1_555 1_655 ?
H5B H10B H9B 112.069(2) 1_555 1_555 ?
C10 H10B H3B 140.068(4) 1_555 1_555 ?
C10 H10B H9A 118.883(3) 1_555 1_655 ?
C10 H10B H9B 59.5516(17) 1_555 1_555 ?
H10A H10B H10C 59.8341(13) 1_555 1_555 ?
H10A H10B H3B 132.694(3) 1_555 1_555 ?
H10A H10B C9 66.6709(12) 1_555 1_555 ?
H10A H10B H9A 146.688(3) 1_555 1_655 ?
H10A H10B H9B 69.1527(14) 1_555 1_555 ?
H10C H10B H3B 156.754(3) 1_555 1_555 ?
H10C H10B C9 66.7168(13) 1_555 1_555 ?
H10C H10B H9A 87.7999(20) 1_555 1_655 ?
H10C H10B H9B 89.1408(18) 1_555 1_555 ?
H3B H10B C9 98.556(2) 1_555 1_555 ?
H3B H10B H9A 80.3042(17) 1_555 1_655 ?
H3B H10B H9B 80.5217(16) 1_555 1_555 ?
C9 H10B H9A 109.772(2) 1_555 1_655 ?
H9A H10B H9B 121.951(3) 1_655 1_555 ?
H4B H10C C8 98.869(2) 1_465 1_555 ?
H4B H10C H8B 92.2663(18) 1_465 1_555 ?
H4B H10C H5C 70.9825(14) 1_465 1_565 ?
H4B H10C C10 107.552(3) 1_465 1_555 ?
H4B H10C H10A 86.1556(19) 1_465 1_555 ?
H4B H10C H10B 142.845(3) 1_465 1_555 ?
H4B H10C H3A 73.4434(16) 1_465 1_565 ?
H4B H10C C9 85.5467(18) 1_465 1_555 ?
H4B H10C H9A 61.2636(13) 1_465 1_555 ?
C8 H10C H5C 143.436(3) 1_555 1_565 ?
C8 H10C C10 68.2617(15) 1_555 1_555 ?
C8 H10C H10A 98.5886(18) 1_555 1_555 ?
C8 H10C H10B 73.7648(13) 1_555 1_555 ?
C8 H10C H3A 86.2414(16) 1_555 1_565 ?
C8 H10C H9A 46.7884(10) 1_555 1_555 ?
H8B H10C H5C 122.315(2) 1_555 1_565 ?
H8B H10C C10 89.396(2) 1_555 1_555 ?
H8B H10C H10A 118.377(2) 1_555 1_555 ?
H8B H10C H10B 91.1888(18) 1_555 1_555 ?
H8B H10C H3A 65.1002(12) 1_555 1_565 ?
H8B H10C C9 51.1315(11) 1_555 1_555 ?
H8B H10C H9A 56.2693(11) 1_555 1_555 ?
H5C H10C C10 148.107(4) 1_565 1_555 ?
H5C H10C H10A 115.065(2) 1_565 1_555 ?
H5C H10C H10B 134.964(3) 1_565 1_555 ?
H5C H10C H3A 57.2377(11) 1_565 1_565 ?
H5C H10C C9 155.855(3) 1_565 1_555 ?
H5C H10C H9A 131.709(3) 1_565 1_555 ?
C10 H10C H3A 154.431(3) 1_555 1_565 ?
C10 H10C H9A 60.9498(16) 1_555 1_555 ?
H10A H10C H10B 60.0057(13) 1_555 1_555 ?
H10A H10C H3A 159.547(3) 1_555 1_565 ?
H10A H10C C9 67.3721(13) 1_555 1_555 ?
H10A H10C H9A 69.9930(14) 1_555 1_555 ?
H10B H10C H3A 139.855(2) 1_555 1_565 ?
H10B H10C C9 68.3146(13) 1_555 1_555 ?
H10B H10C H9A 90.8476(18) 1_555 1_555 ?
H3A H10C C9 111.407(2) 1_565 1_555 ?
H3A H10C H9A 100.413(2) 1_565 1_555 ?
O4 C7 C8 101.775(2) 1_555 1_555 ?
O4 C7 H8A 94.8136(19) 1_555 1_555 ?
O4 C7 H8B 80.6385(14) 1_555 1_555 ?
O4 C7 H7A 90.328(2) 1_555 1_555 ?
O4 C7 H7B 135.661(4) 1_555 1_555 ?
O4 C7 C9 132.475(3) 1_555 1_555 ?
O4 C7 H9A 132.080(3) 1_555 1_555 ?
O4 C7 H9B 150.440(3) 1_555 1_555 ?
O4 C7 O3 54.5014(12) 1_555 1_555 ?
C8 C7 H7A 110.070(2) 1_555 1_555 ?
C8 C7 H7B 108.990(2) 1_555 1_555 ?
C8 C7 C6 111.8287(17 1_555 1_555 ?
C8 C7 H9A 47.9376(11) 1_555 1_555 ?
C8 C7 H9B 48.8212(13) 1_555 1_555 ?
C8 C7 O3 119.289(2) 1_555 1_555 ?
H8A C7 H8B 45.7703(10) 1_555 1_555 ?
H8A C7 H7A 136.759(3) 1_555 1_555 ?
H8A C7 H7B 98.338(2) 1_555 1_555 ?
H8A C7 C6 93.6162(16) 1_555 1_555 ?
H8A C7 C9 51.8753(10) 1_555 1_555 ?
H8A C7 H9A 71.4166(14) 1_555 1_555 ?
H8A C7 H9B 57.8970(12) 1_555 1_555 ?
H8A C7 O3 93.8467(15) 1_555 1_555 ?
H8B C7 H7A 93.356(2) 1_555 1_555 ?
H8B C7 H7B 135.910(3) 1_555 1_555 ?
H8B C7 C6 99.2938(18) 1_555 1_555 ?
H8B C7 C9 51.9290(11) 1_555 1_555 ?
H8B C7 H9A 56.5151(12) 1_555 1_555 ?
H8B C7 H9B 72.0506(16) 1_555 1_555 ?
H8B C7 O3 118.243(2) 1_555 1_555 ?
H7A C7 H7B 107.5038(19 1_555 1_555 ?
H7A C7 C6 109.127(2) 1_555 1_555 ?
H7A C7 C9 94.742(2) 1_555 1_555 ?
H7A C7 H9A 73.4857(17) 1_555 1_555 ?
H7A C7 H9B 102.133(3) 1_555 1_555 ?
H7A C7 O3 123.008(3) 1_555 1_555 ?
H7B C7 C6 109.220(3) 1_555 1_555 ?
H7B C7 C9 87.2095(19) 1_555 1_555 ?
H7B C7 H9A 92.198(2) 1_555 1_555 ?
H7B C7 H9B 65.8869(15) 1_555 1_555 ?
H7B C7 O3 82.408(2) 1_555 1_555 ?
C6 C7 C9 144.347(2) 1_555 1_555 ?
C6 C7 H9A 155.713(3) 1_555 1_555 ?
C6 C7 H9B 148.070(3) 1_555 1_555 ?
C9 C7 O3 142.242(2) 1_555 1_555 ?
H9A C7 O3 163.495(3) 1_555 1_555 ?
H9B C7 O3 131.186(2) 1_555 1_555 ?
O4 H7A H2A 109.702(2) 1_555 1_465 ?
O4 H7A C8 81.3438(15) 1_555 1_555 ?
O4 H7A H8B 71.3055(13) 1_555 1_555 ?
O4 H7A C7 66.754(2) 1_555 1_555 ?
O4 H7A H7B 95.024(2) 1_555 1_555 ?
O4 H7A C9 113.072(2) 1_555 1_555 ?
O4 H7A H9A 127.286(2) 1_555 1_555 ?
H2A H7A C8 81.0172(17) 1_465 1_555 ?
H2A H7A H8B 65.0286(14) 1_465 1_555 ?
H2A H7A C7 124.038(3) 1_465 1_555 ?
H2A H7A H7B 135.596(3) 1_465 1_555 ?
H2A H7A C6 133.217(3) 1_465 1_555 ?
H2A H7A C9 67.7253(13) 1_465 1_555 ?
H2A H7A H9A 51.2091(11) 1_465 1_555 ?
C8 H7A H7B 66.5573(13) 1_555 1_555 ?
C8 H7A C6 73.8336(13) 1_555 1_555 ?
C8 H7A H9A 50.1486(10) 1_555 1_555 ?
H8B H7A C7 61.3142(17) 1_555 1_555 ?
H8B H7A H7B 90.6374(18) 1_555 1_555 ?
H8B H7A C6 76.3692(14) 1_555 1_555 ?
H8B H7A C9 46.0729(10) 1_555 1_555 ?
H8B H7A H9A 56.0179(11) 1_555 1_555 ?
C7 H7A C9 64.4516(15) 1_555 1_555 ?
C7 H7A H9A 85.246(2) 1_555 1_555 ?
H7B H7A C6 66.4650(14) 1_555 1_555 ?
H7B H7A C9 68.7806(13) 1_555 1_555 ?
H7B H7A H9A 84.4197(17) 1_555 1_555 ?
C6 H7A C9 103.5812(18 1_555 1_555 ?
C6 H7A H9A 123.687(2) 1_555 1_555 ?
H2B H7B C8 99.6243(19) 1_455 1_555 ?
H2B H7B H8A 88.2880(18) 1_455 1_555 ?
H2B H7B C7 143.582(4) 1_455 1_555 ?
H2B H7B H7A 145.924(3) 1_455 1_555 ?
H2B H7B C6 142.654(3) 1_455 1_555 ?
H2B H7B C9 76.0465(14) 1_455 1_555 ?
H2B H7B H9B 54.8495(11) 1_455 1_555 ?
H2B H7B O3 118.750(3) 1_455 1_555 ?
C8 H7B H7A 67.8256(13) 1_555 1_555 ?
C8 H7B C6 74.3584(14) 1_555 1_555 ?
C8 H7B H9B 53.0486(11) 1_555 1_555 ?
C8 H7B O3 96.7574(17) 1_555 1_555 ?
H8A H7B C7 57.7948(15) 1_555 1_555 ?
H8A H7B H7A 88.9904(18) 1_555 1_555 ?
H8A H7B C6 71.3529(13) 1_555 1_555 ?
H8A H7B C9 47.2865(10) 1_555 1_555 ?
H8A H7B H9B 58.1892(11) 1_555 1_555 ?
H8A H7B O3 83.7848(14) 1_555 1_555 ?
C7 H7B C9 71.1200(16) 1_555 1_555 ?
C7 H7B H9B 92.762(2) 1_555 1_555 ?
C7 H7B O3 73.8786(20) 1_555 1_555 ?
H7A H7B C6 66.8115(14) 1_555 1_555 ?
H7A H7B C9 77.2781(14) 1_555 1_555 ?
H7A H7B H9B 95.6393(19) 1_555 1_555 ?
H7A H7B O3 94.668(2) 1_555 1_555 ?
C6 H7B C9 108.1361(19 1_555 1_555 ?
C6 H7B H9B 127.000(2) 1_555 1_555 ?
C9 H7B O3 129.935(2) 1_555 1_555 ?
H9B H7B O3 140.267(2) 1_555 1_555 ?
O2 C3 C4 172.968(3) 1_555 1_555 ?
O2 C3 H4A 150.870(2) 1_555 1_555 ?
O2 C3 H4B 147.343(3) 1_555 1_555 ?
O2 C3 C2 60.0862(13) 1_555 1_555 ?
O2 C3 H2A 75.1644(15) 1_555 1_555 ?
O2 C3 H2B 77.3412(14) 1_555 1_555 ?
O2 C3 C5 154.210(2) 1_555 1_555 ?
O2 C3 H5B 139.670(2) 1_555 1_555 ?
O2 C3 H5C 137.418(2) 1_555 1_555 ?
O2 C3 H3A 72.8478(18) 1_555 1_555 ?
O2 C3 H3B 75.8228(17) 1_555 1_555 ?
C4 C3 C2 113.2115(17 1_555 1_555 ?
C4 C3 H2A 97.8417(18) 1_555 1_555 ?
C4 C3 H2B 97.2834(18) 1_555 1_555 ?
C4 C3 H5B 47.3537(12) 1_555 1_555 ?
C4 C3 H5C 47.3960(11) 1_555 1_555 ?
C4 C3 C1 146.339(2) 1_555 1_555 ?
C4 C3 H3A 109.006(2) 1_555 1_555 ?
C4 C3 H3B 109.528(2) 1_555 1_555 ?
H4A C3 H4B 45.2438(10) 1_555 1_555 ?
H4A C3 C2 98.9602(17) 1_555 1_555 ?
H4A C3 H2A 94.7950(18) 1_555 1_555 ?
H4A C3 H2B 76.3908(13) 1_555 1_555 ?
H4A C3 C5 51.2228(10) 1_555 1_555 ?
H4A C3 H5B 56.2311(12) 1_555 1_555 ?
H4A C3 H5C 70.8236(15) 1_555 1_555 ?
H4A C3 C1 128.2639(19 1_555 1_555 ?
H4A C3 H3A 135.996(3) 1_555 1_555 ?
H4A C3 H3B 94.611(2) 1_555 1_555 ?
H4B C3 C2 96.2767(17) 1_555 1_555 ?
H4B C3 H2A 74.9098(13) 1_555 1_555 ?
H4B C3 H2B 90.6520(18) 1_555 1_555 ?
H4B C3 C5 51.1861(11) 1_555 1_555 ?
H4B C3 H5B 70.6413(15) 1_555 1_555 ?
H4B C3 H5C 56.3249(12) 1_555 1_555 ?
H4B C3 C1 126.915(2) 1_555 1_555 ?
H4B C3 H3A 97.174(2) 1_555 1_555 ?
H4B C3 H3B 136.226(3) 1_555 1_555 ?
C2 C3 C5 145.368(2) 1_555 1_555 ?
C2 C3 H5B 154.624(3) 1_555 1_555 ?
C2 C3 H5C 150.280(3) 1_555 1_555 ?
C2 C3 H3A 108.825(2) 1_555 1_555 ?
C2 C3 H3B 108.866(2) 1_555 1_555 ?
H2A C3 H2B 45.2738(12) 1_555 1_555 ?
H2A C3 C5 126.003(2) 1_555 1_555 ?
H2A C3 H5B 145.072(3) 1_555 1_555 ?
H2A C3 H5C 123.981(2) 1_555 1_555 ?
H2A C3 C1 52.0659(11) 1_555 1_555 ?
H2A C3 H3A 95.162(2) 1_555 1_555 ?
H2A C3 H3B 135.769(3) 1_555 1_555 ?
H2B C3 C5 127.426(2) 1_555 1_555 ?
H2B C3 H5B 128.687(2) 1_555 1_555 ?
H2B C3 H5C 144.454(3) 1_555 1_555 ?
H2B C3 C1 51.9181(10) 1_555 1_555 ?
H2B C3 H3A 135.797(3) 1_555 1_555 ?
H2B C3 H3B 95.985(2) 1_555 1_555 ?
C5 C3 C1 178.021(2) 1_555 1_555 ?
C5 C3 H3A 89.2273(19) 1_555 1_555 ?
C5 C3 H3B 92.649(2) 1_555 1_555 ?
H5B C3 C1 160.922(2) 1_555 1_555 ?
H5B C3 H3A 94.644(2) 1_555 1_555 ?
H5B C3 H3B 71.6289(16) 1_555 1_555 ?
H5C C3 C1 158.399(2) 1_555 1_555 ?
H5C C3 H3A 68.1165(16) 1_555 1_555 ?
H5C C3 H3B 99.899(3) 1_555 1_555 ?
C1 C3 H3A 90.540(2) 1_555 1_555 ?
C1 C3 H3B 89.298(2) 1_555 1_555 ?
H3A C3 H3B 107.229(2) 1_555 1_555 ?
O2 H3A C4 129.916(2) 1_555 1_555 ?
O2 H3A H4A 102.3678(19 1_555 1_455 ?
O2 H3A H4B 133.654(2) 1_555 1_555 ?
O2 H3A C2 59.7540(12) 1_555 1_555 ?
O2 H3A H2A 73.1690(15) 1_555 1_555 ?
O2 H3A H2B 50.1069(11) 1_555 1_455 ?
O2 H3A H8B 68.6761(13) 1_555 1_545 ?
O2 H3A C5 149.330(2) 1_555 1_555 ?
O2 H3A H5C 162.355(2) 1_555 1_555 ?
O2 H3A H10C 126.767(3) 1_555 1_545 ?
O2 H3A C3 86.2671(19) 1_555 1_555 ?
O2 H3A H3B 74.4742(13) 1_555 1_555 ?
C4 H3A H4A 110.497(2) 1_555 1_455 ?
C4 H3A C2 75.8524(13) 1_555 1_555 ?
C4 H3A H2A 75.4961(14) 1_555 1_555 ?
C4 H3A H2B 156.631(3) 1_555 1_455 ?
C4 H3A H8B 130.390(3) 1_555 1_545 ?
C4 H3A H5C 51.2708(10) 1_555 1_555 ?
C4 H3A C1 107.7288(16 1_555 1_555 ?
C4 H3A H10C 93.1485(19) 1_555 1_545 ?
C4 H3A H3B 67.5069(13) 1_555 1_555 ?
H4A H3A H4B 121.802(3) 1_455 1_555 ?
H4A H3A C2 155.344(3) 1_455 1_555 ?
H4A H3A H2A 173.999(3) 1_455 1_555 ?
H4A H3A H2B 55.0986(11) 1_455 1_455 ?
H4A H3A H8B 107.265(2) 1_455 1_545 ?
H4A H3A C5 78.3136(14) 1_455 1_555 ?
H4A H3A H5C 65.3712(12) 1_455 1_555 ?
H4A H3A C1 128.964(3) 1_455 1_555 ?
H4A H3A H10C 85.6173(17) 1_455 1_545 ?
H4A H3A C3 124.121(3) 1_455 1_555 ?
H4A H3A H3B 92.536(2) 1_455 1_555 ?
H4B H3A C2 73.9066(14) 1_555 1_555 ?
H4B H3A H2A 63.5897(12) 1_555 1_555 ?
H4B H3A H2B 176.076(3) 1_555 1_455 ?
H4B H3A H8B 106.8868(20 1_555 1_545 ?
H4B H3A C5 46.3450(10) 1_555 1_555 ?
H4B H3A H5C 56.4431(11) 1_555 1_555 ?
H4B H3A C1 106.8046(18 1_555 1_555 ?
H4B H3A H10C 73.8558(15) 1_555 1_545 ?
H4B H3A C3 58.7067(17) 1_555 1_555 ?
H4B H3A H3B 89.2559(19) 1_555 1_555 ?
C2 H3A H2B 109.860(2) 1_555 1_455 ?
C2 H3A H8B 83.0441(18) 1_555 1_545 ?
C2 H3A C5 108.0623(18 1_555 1_555 ?
C2 H3A H5C 126.953(2) 1_555 1_555 ?
C2 H3A H10C 118.382(3) 1_555 1_545 ?
C2 H3A H3B 67.3083(15) 1_555 1_555 ?
H2A H3A H2B 119.384(2) 1_555 1_455 ?
H2A H3A H8B 67.5533(14) 1_555 1_545 ?
H2A H3A C5 107.5925(20 1_555 1_555 ?
H2A H3A H5C 119.890(2) 1_555 1_555 ?
H2A H3A C1 47.0854(11) 1_555 1_555 ?
H2A H3A H10C 93.863(2) 1_555 1_545 ?
H2A H3A C3 60.2456(19) 1_555 1_555 ?
H2A H3A H3B 90.1132(20) 1_555 1_555 ?
H2B H3A H8B 72.9161(14) 1_455 1_545 ?
H2B H3A C5 131.600(2) 1_455 1_555 ?
H2B H3A H5C 120.3423(20 1_455 1_555 ?
H2B H3A C1 76.8677(15) 1_455 1_555 ?
H2B H3A H10C 103.001(2) 1_455 1_545 ?
H2B H3A C3 124.683(3) 1_455 1_555 ?
H2B H3A H3B 93.2426(19) 1_455 1_555 ?
H8B H3A C5 141.067(3) 1_545 1_555 ?
H8B H3A H5C 125.876(2) 1_545 1_555 ?
H8B H3A C1 69.0604(14) 1_545 1_555 ?
H8B H3A H10C 58.8720(11) 1_545 1_545 ?
H8B H3A C3 126.700(3) 1_545 1_555 ?
H8B H3A H3B 140.966(3) 1_545 1_555 ?
C5 H3A C1 137.4560(20 1_555 1_555 ?
C5 H3A H10C 83.8929(16) 1_555 1_545 ?
C5 H3A C3 69.2365(16) 1_555 1_555 ?
C5 H3A H3B 74.8635(14) 1_555 1_555 ?
H5C H3A C1 158.560(2) 1_555 1_555 ?
H5C H3A H10C 67.0295(13) 1_555 1_545 ?
H5C H3A C3 90.557(2) 1_555 1_555 ?
H5C H3A H3B 92.8054(19) 1_555 1_555 ?
C1 H3A H10C 124.654(3) 1_555 1_545 ?
C1 H3A C3 68.2628(16) 1_555 1_555 ?
C1 H3A H3B 72.3126(14) 1_555 1_555 ?
H10C H3A C3 132.026(3) 1_545 1_555 ?
H10C H3A H3B 158.592(3) 1_545 1_555 ?
O2 H3B C4 127.039(2) 1_555 1_555 ?
O2 H3B H4A 135.226(2) 1_555 1_555 ?
O2 H3B C2 58.7726(12) 1_555 1_555 ?
O2 H3B H2B 74.0253(14) 1_555 1_555 ?
O2 H3B H8A 66.4646(12) 1_555 1_555 ?
O2 H3B C5 142.141(2) 1_555 1_555 ?
O2 H3B H5B 154.107(2) 1_555 1_555 ?
O2 H3B H10B 119.587(2) 1_555 1_555 ?
O2 H3B C3 83.4481(18) 1_555 1_555 ?
O2 H3B H3A 70.9762(13) 1_555 1_555 ?
O2 H3B H9B 109.958(2) 1_555 1_655 ?
C4 H3B C2 75.7913(13) 1_555 1_555 ?
C4 H3B H2B 74.8312(14) 1_555 1_555 ?
C4 H3B H8A 162.842(3) 1_555 1_555 ?
C4 H3B H5B 50.1587(11) 1_555 1_555 ?
C4 H3B C1 108.3500(17 1_555 1_555 ?
C4 H3B H10B 111.966(2) 1_555 1_555 ?
C4 H3B H3A 67.2221(13) 1_555 1_555 ?
C4 H3B H9B 88.6894(19) 1_555 1_655 ?
H4A H3B C2 76.5346(14) 1_555 1_555 ?
H4A H3B H2B 65.2166(12) 1_555 1_555 ?
H4A H3B H8A 138.648(3) 1_555 1_555 ?
H4A H3B C5 45.9082(10) 1_555 1_555 ?
H4A H3B H5B 55.9648(11) 1_555 1_555 ?
H4A H3B C1 109.5413(17 1_555 1_555 ?
H4A H3B H10B 103.669(2) 1_555 1_555 ?
H4A H3B C3 60.7310(15) 1_555 1_555 ?
H4A H3B H3A 90.6399(18) 1_555 1_555 ?
H4A H3B H9B 63.9950(14) 1_555 1_655 ?
C2 H3B H8A 108.805(2) 1_555 1_555 ?
C2 H3B C5 106.2037(18 1_555 1_555 ?
C2 H3B H5B 125.900(2) 1_555 1_555 ?
C2 H3B H10B 162.254(3) 1_555 1_555 ?
C2 H3B H3A 67.4051(14) 1_555 1_555 ?
C2 H3B H9B 83.5396(17) 1_555 1_655 ?
H2B H3B H8A 102.327(2) 1_555 1_555 ?
H2B H3B C5 106.5501(19 1_555 1_555 ?
H2B H3B H5B 121.044(2) 1_555 1_555 ?
H2B H3B C1 47.1698(11) 1_555 1_555 ?
H2B H3B H10B 139.674(3) 1_555 1_555 ?
H2B H3B C3 59.6788(17) 1_555 1_555 ?
H2B H3B H3A 89.8578(20) 1_555 1_555 ?
H2B H3B H9B 59.2440(13) 1_555 1_655 ?
H8A H3B C5 144.254(3) 1_555 1_555 ?
H8A H3B H5B 123.506(2) 1_555 1_555 ?
H8A H3B C1 79.8252(15) 1_555 1_555 ?
H8A H3B H10B 59.1266(12) 1_555 1_555 ?
H8A H3B C3 148.867(4) 1_555 1_555 ?
H8A H3B H3A 129.933(3) 1_555 1_555 ?
H8A H3B H9B 75.6921(15) 1_555 1_655 ?
C5 H3B C1 135.732(2) 1_555 1_555 ?
C5 H3B H10B 85.1500(16) 1_555 1_555 ?
C5 H3B C3 66.3371(15) 1_555 1_555 ?
C5 H3B H3A 71.1705(13) 1_555 1_555 ?
C5 H3B H9B 101.553(2) 1_555 1_655 ?
H5B H3B C1 156.528(2) 1_555 1_555 ?
H5B H3B H10B 64.3793(12) 1_555 1_555 ?
H5B H3B C3 87.136(2) 1_555 1_555 ?
H5B H3B H3A 87.2320(17) 1_555 1_555 ?
H5B H3B H9B 95.9157(20) 1_555 1_655 ?
C1 H3B H10B 138.860(3) 1_555 1_555 ?
C1 H3B C3 69.3959(15) 1_555 1_555 ?
C1 H3B H3A 73.7568(15) 1_555 1_555 ?
C1 H3B H9B 92.4115(19) 1_555 1_655 ?
H10B H3B C3 150.936(3) 1_555 1_555 ?
H10B H3B H3A 130.066(2) 1_555 1_555 ?
H10B H3B H9B 80.7882(17) 1_555 1_655 ?
C3 H3B H9B 109.332(3) 1_555 1_655 ?
H3A H3B H9B 145.601(3) 1_555 1_655 ?
O4 C6 C8 105.410(2) 1_555 1_555 ?
O4 C6 H8A 110.302(2) 1_555 1_555 ?
O4 C6 H8B 84.0469(16) 1_555 1_555 ?
O4 C6 C7 119.978(3) 1_555 1_555 ?
O4 C6 H7A 100.251(2) 1_555 1_555 ?
O4 C6 H7B 146.365(3) 1_555 1_555 ?
O4 C6 O3 119.1022(20 1_555 1_555 ?
C8 C6 H7A 54.0720(11) 1_555 1_555 ?
C8 C6 H7B 53.5473(12) 1_555 1_555 ?
C8 C6 O3 127.108(2) 1_555 1_555 ?
H8A C6 C7 52.3330(11) 1_555 1_555 ?
H8A C6 H7A 75.6640(14) 1_555 1_555 ?
H8A C6 H7B 61.4956(13) 1_555 1_555 ?
H8A C6 O3 109.1930(19 1_555 1_555 ?
H8B C6 C7 48.3875(12) 1_555 1_555 ?
H8B C6 H7A 56.9115(12) 1_555 1_555 ?
H8B C6 H7B 72.4097(15) 1_555 1_555 ?
H8B C6 O3 144.131(3) 1_555 1_555 ?
C7 C6 O3 120.744(2) 1_555 1_555 ?
H7A C6 H7B 46.7235(12) 1_555 1_555 ?
H7A C6 O3 133.456(3) 1_555 1_555 ?
H7B C6 O3 93.439(2) 1_555 1_555 ?
C8 C9 C10 112.2023(17 1_555 1_555 ?
C8 C9 H10A 138.493(2) 1_555 1_555 ?
C8 C9 H10B 97.7978(17) 1_555 1_555 ?
C8 C9 H10C 97.7249(17) 1_555 1_555 ?
C8 C9 H7A 46.6322(11) 1_555 1_555 ?
C8 C9 H7B 49.8857(12) 1_555 1_555 ?
C8 C9 H9A 108.864(2) 1_555 1_555 ?
C8 C9 H9B 109.258(3) 1_555 1_555 ?
H8A C9 H8B 45.8352(12) 1_555 1_555 ?
H8A C9 C10 95.1455(17) 1_555 1_555 ?
H8A C9 H10A 119.294(2) 1_555 1_555 ?
H8A C9 H10B 74.6466(13) 1_555 1_555 ?
H8A C9 H10C 91.2797(18) 1_555 1_555 ?
H8A C9 C7 52.3037(10) 1_555 1_555 ?
H8A C9 H7A 70.8090(14) 1_555 1_555 ?
H8A C9 H7B 59.7909(12) 1_555 1_555 ?
H8A C9 H9A 136.206(3) 1_555 1_555 ?
H8A C9 H9B 96.607(2) 1_555 1_555 ?
H8B C9 C10 98.0098(19) 1_555 1_555 ?
H8B C9 H10A 121.704(2) 1_555 1_555 ?
H8B C9 H10B 94.4485(19) 1_555 1_555 ?
H8B C9 H10C 76.7130(14) 1_555 1_555 ?
H8B C9 C7 51.6866(12) 1_555 1_555 ?
H8B C9 H7A 54.7712(12) 1_555 1_555 ?
H8B C9 H7B 72.5168(15) 1_555 1_555 ?
H8B C9 H9A 94.280(2) 1_555 1_555 ?
H8B C9 H9B 136.247(3) 1_555 1_555 ?
C10 C9 C7 145.100(2) 1_555 1_555 ?
C10 C9 H7A 152.121(2) 1_555 1_555 ?
C10 C9 H7B 152.943(2) 1_555 1_555 ?
C10 C9 H9A 110.230(2) 1_555 1_555 ?
C10 C9 H9B 108.668(2) 1_555 1_555 ?
H10A C9 H10C 45.1162(10) 1_555 1_555 ?
H10A C9 C7 171.278(2) 1_555 1_555 ?
H10A C9 H7A 163.939(2) 1_555 1_555 ?
H10A C9 H7B 161.078(2) 1_555 1_555 ?
H10A C9 H9A 95.2854(19) 1_555 1_555 ?
H10A C9 H9B 94.1323(19) 1_555 1_555 ?
H10B C9 C7 126.9070(19 1_555 1_555 ?
H10B C9 H7A 144.427(2) 1_555 1_555 ?
H10B C9 H7B 127.587(2) 1_555 1_555 ?
H10B C9 H9A 136.184(3) 1_555 1_555 ?
H10B C9 H9B 95.030(2) 1_555 1_555 ?
H10C C9 C7 128.298(2) 1_555 1_555 ?
H10C C9 H7A 127.072(2) 1_555 1_555 ?
H10C C9 H7B 147.599(3) 1_555 1_555 ?
H10C C9 H9A 96.225(2) 1_555 1_555 ?
H10C C9 H9B 135.081(3) 1_555 1_555 ?
C7 C9 H9A 91.129(2) 1_555 1_555 ?
C7 C9 H9B 89.554(2) 1_555 1_555 ?
H7A C9 H9A 70.3746(16) 1_555 1_555 ?
H7A C9 H9B 97.063(3) 1_555 1_555 ?
H7B C9 H9A 95.938(3) 1_555 1_555 ?
H7B C9 H9B 67.9435(15) 1_555 1_555 ?
H9A C9 H9B 107.5022(19 1_555 1_555 ?
H4B H9A H2A 60.6837(12) 1_465 1_465 ?
H4B H9A C8 124.772(3) 1_465 1_555 ?
H4B H9A H8B 100.814(2) 1_465 1_555 ?
H4B H9A C10 84.3532(17) 1_465 1_555 ?
H4B H9A H10A 76.2794(14) 1_465 1_555 ?
H4B H9A H10B 84.7458(17) 1_465 1_455 ?
H4B H9A H10C 66.8743(14) 1_465 1_555 ?
H4B H9A C7 137.538(3) 1_465 1_555 ?
H4B H9A H7A 123.450(2) 1_465 1_555 ?
H4B H9A C9 126.172(3) 1_465 1_555 ?
H4B H9A H9B 145.408(3) 1_465 1_555 ?
H2A H9A C8 89.6180(19) 1_465 1_555 ?
H2A H9A H8B 70.0740(15) 1_465 1_555 ?
H2A H9A C10 123.489(2) 1_465 1_555 ?
H2A H9A H10A 131.450(3) 1_465 1_555 ?
H2A H9A H10B 108.859(3) 1_465 1_455 ?
H2A H9A H10C 99.7154(19) 1_465 1_555 ?
H2A H9A C7 80.1946(16) 1_465 1_555 ?
H2A H9A H7A 62.8967(12) 1_465 1_555 ?
H2A H9A C9 130.742(3) 1_465 1_555 ?
H2A H9A H9B 152.167(3) 1_465 1_555 ?
C8 H9A C10 74.9459(13) 1_555 1_555 ?
C8 H9A H10A 97.9751(16) 1_555 1_555 ?
C8 H9A H10B 150.448(3) 1_555 1_455 ?
C8 H9A H10C 75.0084(13) 1_555 1_555 ?
C8 H9A H7A 50.6506(10) 1_555 1_555 ?
C8 H9A H9B 67.1275(15) 1_555 1_555 ?
H8B H9A C10 75.5505(15) 1_555 1_555 ?
H8B H9A H10A 99.3169(19) 1_555 1_555 ?
H8B H9A H10B 172.381(3) 1_555 1_455 ?
H8B H9A H10C 65.3612(12) 1_555 1_555 ?
H8B H9A C7 46.6204(11) 1_555 1_555 ?
H8B H9A H7A 55.3164(11) 1_555 1_555 ?
H8B H9A C9 60.6827(19) 1_555 1_555 ?
H8B H9A H9B 90.383(2) 1_555 1_555 ?
C10 H9A H10B 110.422(2) 1_555 1_455 ?
C10 H9A C7 106.4666(16 1_555 1_555 ?
C10 H9A H7A 125.5922(19 1_555 1_555 ?
C10 H9A H9B 66.7726(13) 1_555 1_555 ?
H10A H9A H10B 87.0090(17) 1_555 1_455 ?
H10A H9A C7 127.4153(19 1_555 1_555 ?
H10A H9A H7A 148.142(2) 1_555 1_555 ?
H10A H9A C9 60.1616(14) 1_555 1_555 ?
H10A H9A H9B 69.6147(13) 1_555 1_555 ?
H10B H9A H10C 121.993(3) 1_455 1_555 ?
H10B H9A C7 125.911(2) 1_455 1_555 ?
H10B H9A H7A 117.247(2) 1_455 1_555 ?
H10B H9A C9 120.088(3) 1_455 1_555 ?
H10B H9A H9B 87.8426(20) 1_455 1_555 ?
H10C H9A C7 107.6944(17 1_555 1_555 ?
H10C H9A H7A 120.6594(19 1_555 1_555 ?
H10C H9A C9 59.4396(17) 1_555 1_555 ?
H10C H9A H9B 89.1727(18) 1_555 1_555 ?
C7 H9A C9 67.5626(16) 1_555 1_555 ?
C7 H9A H9B 71.9736(14) 1_555 1_555 ?
H7A H9A C9 88.7797(20) 1_555 1_555 ?
H7A H9A H9B 89.8385(18) 1_555 1_555 ?
H4A H9B H2B 61.3772(12) 1_455 1_455 ?
H4A H9B C8 152.951(3) 1_455 1_555 ?
H4A H9B H8A 128.514(3) 1_455 1_555 ?
H4A H9B C10 95.5239(19) 1_455 1_555 ?
H4A H9B H10A 77.9390(14) 1_455 1_555 ?
H4A H9B H10B 85.8187(18) 1_455 1_555 ?
H4A H9B C7 149.947(3) 1_455 1_555 ?
H4A H9B H7B 129.602(3) 1_455 1_555 ?
H4A H9B H3B 55.2361(13) 1_455 1_455 ?
H4A H9B C9 139.009(4) 1_455 1_555 ?
H4A H9B H9A 133.721(3) 1_455 1_555 ?
H2B H9B C8 111.066(2) 1_455 1_555 ?
H2B H9B H8A 97.405(2) 1_455 1_555 ?
H2B H9B C10 142.588(3) 1_455 1_555 ?
H2B H9B H10A 137.029(3) 1_455 1_555 ?
H2B H9B H10B 119.383(2) 1_455 1_555 ?
H2B H9B C7 88.7288(17) 1_455 1_555 ?
H2B H9B H7B 68.3204(13) 1_455 1_555 ?
H2B H9B H3B 57.8446(13) 1_455 1_455 ?
H2B H9B C9 154.841(3) 1_455 1_555 ?
H2B H9B H9A 148.949(3) 1_455 1_555 ?
C8 H9B C10 75.4681(14) 1_555 1_555 ?
C8 H9B H10A 98.6452(17) 1_555 1_555 ?
C8 H9B H10B 75.7133(14) 1_555 1_555 ?
C8 H9B H7B 52.9052(12) 1_555 1_555 ?
C8 H9B H3B 145.986(3) 1_555 1_455 ?
C8 H9B H9A 67.1510(14) 1_555 1_555 ?
H8A H9B C10 73.4262(14) 1_555 1_555 ?
H8A H9B H10A 97.4556(17) 1_555 1_555 ?
H8A H9B H10B 63.6492(12) 1_555 1_555 ?
H8A H9B C7 47.3453(11) 1_555 1_555 ?
H8A H9B H7B 59.6248(12) 1_555 1_555 ?
H8A H9B H3B 151.576(3) 1_555 1_455 ?
H8A H9B C9 59.0295(17) 1_555 1_555 ?
H8A H9B H9A 89.5440(19) 1_555 1_555 ?
C10 H9B C7 108.1794(17 1_555 1_555 ?
C10 H9B H7B 128.368(2) 1_555 1_555 ?
C10 H9B H3B 134.472(3) 1_555 1_455 ?
C10 H9B H9A 68.3533(13) 1_555 1_555 ?
H10A H9B C7 129.7075(19 1_555 1_555 ?
H10A H9B H7B 150.958(2) 1_555 1_555 ?
H10A H9B H3B 110.230(2) 1_555 1_455 ?
H10A H9B C9 61.2272(13) 1_555 1_555 ?
H10A H9B H9A 71.0214(13) 1_555 1_555 ?
H10B H9B C7 108.4402(17 1_555 1_555 ?
H10B H9B H7B 123.2596(19 1_555 1_555 ?
H10B H9B H3B 138.300(3) 1_555 1_455 ?
H10B H9B C9 60.7708(15) 1_555 1_555 ?
H10B H9B H9A 90.8388(18) 1_555 1_555 ?
C7 H9B H3B 112.935(3) 1_555 1_455 ?
C7 H9B C9 69.0633(16) 1_555 1_555 ?
C7 H9B H9A 73.8866(14) 1_555 1_555 ?
H7B H9B H3B 95.538(2) 1_555 1_455 ?
H7B H9B C9 90.3531(19) 1_555 1_555 ?
H7B H9B H9A 89.9192(17) 1_555 1_555 ?
H3B H9B C9 141.173(4) 1_455 1_555 ?
H3B H9B H9A 105.104(2) 1_455 1_555 ?
Pb1 O3 Pb1 114.193(2) 1_555 2_667 ?
Pb1 O3 O4 173.645(2) 1_555 1_555 ?
Pb1 O3 C7 112.529(2) 1_555 1_555 ?
Pb1 O3 H7B 89.5926(18) 1_555 1_555 ?
Pb1 O3 C6 144.302(3) 1_555 1_555 ?
Pb1 O3 O3 58.0710(13) 1_555 2_667 ?
Pb1 O3 O4 69.6895(14) 2_667 1_555 ?
Pb1 O3 C7 131.044(3) 2_667 1_555 ?
Pb1 O3 H7B 154.709(3) 2_667 1_555 ?
Pb1 O3 C6 99.326(2) 2_667 1_555 ?
Pb1 O3 O3 56.1218(13) 2_667 2_667 ?
O4 O3 C7 62.5506(13) 1_555 1_555 ?
O4 O3 H7B 85.8813(18) 1_555 1_555 ?
O4 O3 O3 125.564(3) 1_555 2_667 ?
C7 O3 O3 163.675(3) 1_555 2_667 ?
H7B O3 C6 55.7111(15) 1_555 1_555 ?
H7B O3 O3 146.592(3) 1_555 2_667 ?
C6 O3 O3 152.865(4) 1_555 2_667 ?
_database_code_depnum_ccdc_archive 'CCDC 992165'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_added_by_encifer
_chemical_name_common            'Lead(II) hexanoate'
_chemical_formula_moiety         'C12 H22 O4 Pb'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C12 H22 O4 Pb'
_chemical_formula_weight         437.49
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.13300 10.10200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,-y,-z

_cell_length_a                   4.83942(9)
_cell_length_b                   7.30791(13)
_cell_length_c                   20.6726(5)
_cell_angle_alpha                91.969(2)
_cell_angle_beta                 95.6808(17)
_cell_angle_gamma                88.8359(17)
_cell_volume                     726.98(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    5.8
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.999

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_wavelength     0.82660

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            Cyberstar
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2600
_pd_meas_2theta_range_min        1.00016
_pd_meas_2theta_range_max        39.98516
_pd_meas_2theta_range_inc        0.015000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.8474
_pd_proc_ls_prof_wR_factor       3.9352
_pd_proc_ls_prof_wR_expected     1.8569

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.4596
_pd_proc_ls_prof_cwR_factor      9.8989
_pd_proc_ls_prof_cwR_expected    4.6710

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            4.4911
_pd_proc_ls_prof_echi2           4.6584

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   2.12
_refine_ls_R_I_factor            4.2380
_refine_ls_number_reflns         997
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9673
_pd_proc_2theta_range_max        39.9523
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              0.826600

_pd_block_diffractogram_id       Pb(C6)2_profile

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.20355 0.25180 0.03697 0.055(2) 1.00000 Uiso Pb
O1 0.17782 -0.09611 0.04284 0.055(7) 1.00000 Uiso O
O2 0.17252 -0.39110 0.05624 0.055(7) 1.00000 Uiso O
O3 -0.20922 0.28361 0.09584 0.055(7) 1.00000 Uiso O
O4 0.17442 0.23091 0.15234 0.055(7) 1.00000 Uiso O
C1 0.25900 -0.23541 0.07434 0.055(7) 1.00000 Uiso C
C2 0.46100 -0.21002 0.13504 0.055(7) 1.00000 Uiso C
H1 0.54020 -0.08690 0.13727 0.055(7) 1.00000 Uiso H
H2 0.61040 -0.29600 0.13357 0.055(7) 1.00000 Uiso H
C3 0.30700 -0.24252 0.19524 0.055(7) 1.00000 Uiso C
H3 0.14240 -0.16880 0.19299 0.055(7) 1.00000 Uiso H
H4 0.24940 -0.37020 0.19546 0.055(7) 1.00000 Uiso H
C4 0.48900 -0.19352 0.25804 0.055(7) 1.00000 Uiso C
H5 0.53460 -0.06370 0.25905 0.055(7) 1.00000 Uiso H
H6 0.65990 -0.25990 0.25837 0.055(7) 1.00000 Uiso H
C5 0.35030 -0.23802 0.31955 0.055(7) 1.00000 Uiso C
H7 0.17520 -0.17560 0.31836 0.055(7) 1.00000 Uiso H
H8 0.31120 -0.36870 0.31948 0.055(7) 1.00000 Uiso H
C6 0.52940 -0.18130 0.38246 0.055(7) 1.00000 Uiso C
H9 0.56340 -0.03428 0.38330 0.055(7) 1.00000 Uiso H
H10 0.72867 -0.25413 0.38432 0.055(7) 1.00000 Uiso H
H11 0.42269 -0.21542 0.42440 0.055(7) 1.00000 Uiso H
C7 -0.06920 0.27051 0.14864 0.055(7) 1.00000 Uiso C
C8 -0.20420 0.31052 0.21124 0.055(7) 1.00000 Uiso C
H12 -0.24510 0.43980 0.21366 0.055(7) 1.00000 Uiso H
H13 -0.37780 0.24230 0.20928 0.055(7) 1.00000 Uiso H
C9 -0.02520 0.26132 0.27284 0.055(7) 1.00000 Uiso C
H14 0.15320 0.32400 0.27376 0.055(7) 1.00000 Uiso H
H15 0.00700 0.13050 0.27185 0.055(7) 1.00000 Uiso H
C10 -0.16020 0.31372 0.33434 0.055(7) 1.00000 Uiso C
H16 -0.33820 0.25140 0.33308 0.055(7) 1.00000 Uiso H
H17 -0.19080 0.44450 0.33521 0.055(7) 1.00000 Uiso H
C11 0.01930 0.26352 0.39625 0.055(7) 1.00000 Uiso C
H18 0.19600 0.32780 0.39767 0.055(7) 1.00000 Uiso H
H19 0.05340 0.13310 0.39464 0.055(7) 1.00000 Uiso H
C12 -0.11740 0.31230 0.45826 0.055(7) 1.00000 Uiso C
H20 -0.31209 0.23927 0.45747 0.055(7) 1.00000 Uiso H
H21 -0.15927 0.45940 0.46102 0.055(7) 1.00000 Uiso H
H22 0.02121 0.27304 0.50046 0.055(7) 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
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
Pb1 O1 2.55569(5) 1_555 ?
Pb1 O1 2.60315(6) 2_555 ?
Pb1 O2 2.62983(5) 1_565 ?
Pb1 O2 2.72520(6) 2_555 ?
Pb1 O3 2.44302(5) 1_555 ?
Pb1 O4 2.41327(6) 1_555 ?
Pb1 C7 2.76847(6) 1_555 ?
O1 O1 2.74625(6) 2_555 ?
O1 O2 2.18389(4) 1_555 ?
O1 C1 1.26228(3) 1_555 ?
O1 C2 2.39781(6) 1_555 ?
O2 O1 2.18389(4) 1_555 ?
O2 C1 1.25250(3) 1_555 ?
O2 C2 2.41465(6) 1_555 ?
O3 O4 2.12886(5) 1_555 ?
O3 C7 1.23201(3) 1_555 ?
O3 C8 2.38473(6) 1_555 ?
O4 O3 2.12886(5) 1_555 ?
O4 C7 1.20391(2) 1_555 ?
O4 C8 2.35119(5) 1_555 ?
O4 C9 2.76000(6) 1_555 ?
C1 O1 1.26228(3) 1_555 ?
C1 O2 1.25250(3) 1_555 ?
C1 C2 1.52091(4) 1_555 ?
C1 C3 2.48933(6) 1_555 ?
C2 O1 2.39781(6) 1_555 ?
C2 O2 2.41465(6) 1_555 ?
C2 C1 1.52091(4) 1_555 ?
C2 H1 0.982977(18 1_555 ?
C2 H2 0.950289(19 1_555 ?
C2 C3 1.54004(3) 1_555 ?
C2 C4 2.53175(6) 1_555 ?
C3 C1 2.48933(6) 1_555 ?
C3 C2 1.54004(3) 1_555 ?
C3 H3 0.950723(19 1_555 ?
C3 H4 0.979520(18 1_555 ?
C3 C4 1.53098(4) 1_555 ?
C3 C5 2.55671(6) 1_555 ?
C4 C2 2.53175(6) 1_555 ?
C4 C3 1.53098(4) 1_555 ?
C4 H5 0.977458(18 1_555 ?
C4 H6 0.949842(19 1_555 ?
C4 C5 1.54255(3) 1_555 ?
C4 C6 2.55875(6) 1_555 ?
C5 C3 2.55671(6) 1_555 ?
C5 C4 1.54255(3) 1_555 ?
C5 H7 0.952724(19 1_555 ?
C5 H8 0.977252(18 1_555 ?
C5 C6 1.53909(4) 1_555 ?
C6 C4 2.55875(6) 1_555 ?
C6 C5 1.53909(4) 1_555 ?
C6 H9 1.089525(20 1_555 ?
C6 H10 1.08992(2) 1_555 ?
C6 H11 1.09055(2) 1_555 ?
C7 O3 1.23201(3) 1_555 ?
C7 O4 1.20391(2) 1_555 ?
C7 C8 1.52337(3) 1_555 ?
C7 C9 2.55835(6) 1_555 ?
C8 O3 2.38473(6) 1_555 ?
C8 O4 2.35119(5) 1_555 ?
C8 C7 1.52337(3) 1_555 ?
C8 H12 0.961966(17 1_555 ?
C8 H13 0.982287(19 1_555 ?
C8 C9 1.51714(4) 1_555 ?
C8 C10 2.53194(6) 1_555 ?
C9 O4 2.76000(6) 1_555 ?
C9 C7 2.55835(6) 1_555 ?
C9 C8 1.51714(4) 1_555 ?
C9 H14 0.983757(19 1_555 ?
C9 H15 0.965355(17 1_555 ?
C9 C10 1.52008(3) 1_555 ?
C9 C11 2.53847(6) 1_555 ?
C10 C8 2.53194(6) 1_555 ?
C10 C9 1.52008(3) 1_555 ?
C10 H16 0.980212(19 1_555 ?
C10 H17 0.963984(17 1_555 ?
C10 C11 1.52525(4) 1_555 ?
C10 C12 2.54995(6) 1_555 ?
C11 C9 2.53847(6) 1_555 ?
C11 C10 1.52525(4) 1_555 ?
C11 H18 0.981414(19 1_555 ?
C11 H19 0.963977(17 1_555 ?
C11 C12 1.52804(3) 1_555 ?
C12 C10 2.54995(6) 1_555 ?
C12 C11 1.52804(3) 1_555 ?
C12 H20 1.09069(2) 1_555 ?
C12 H21 1.090480(20 1_555 ?
C12 H22 1.08943(3) 1_555 ?

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
O1 Pb1 O1 64.319(2) 1_555 2_555 ?
O1 Pb1 O2 166.532(4) 1_555 1_565 ?
O1 Pb1 O2 112.617(4) 1_555 2_555 ?
O1 Pb1 O3 89.520(3) 1_555 1_555 ?
O1 Pb1 O4 81.207(3) 1_555 1_555 ?
O1 Pb1 C7 86.677(3) 1_555 1_555 ?
O1 Pb1 O2 118.170(4) 2_555 1_565 ?
O1 Pb1 O2 48.3254(20) 2_555 2_555 ?
O1 Pb1 O3 77.203(3) 2_555 1_555 ?
O1 Pb1 O4 118.472(5) 2_555 1_555 ?
O1 Pb1 C7 99.574(4) 2_555 1_555 ?
O2 Pb1 O2 71.579(2) 1_565 2_555 ?
O2 Pb1 O3 78.605(2) 1_565 1_555 ?
O2 Pb1 O4 86.431(3) 1_565 1_555 ?
O2 Pb1 C7 79.860(3) 1_565 1_555 ?
O2 Pb1 O3 78.843(3) 2_555 1_555 ?
O2 Pb1 O4 129.492(5) 2_555 1_555 ?
O2 Pb1 C7 104.168(4) 2_555 1_555 ?
O3 Pb1 O4 51.9957(20) 1_555 1_555 ?
Pb1 O1 Pb1 115.681(4) 1_555 2_555 ?
Pb1 O1 O1 58.679(2) 1_555 2_555 ?
Pb1 O1 O2 175.166(4) 1_555 1_555 ?
Pb1 O1 C1 145.702(5) 1_555 1_555 ?
Pb1 O1 C2 111.898(4) 1_555 1_555 ?
Pb1 O1 H1 89.369(3) 1_555 1_555 ?
Pb1 O1 O1 57.002(2) 2_555 2_555 ?
Pb1 O1 O2 68.760(2) 2_555 1_555 ?
Pb1 O1 C1 98.069(4) 2_555 1_555 ?
Pb1 O1 C2 131.402(5) 2_555 1_555 ?
Pb1 O1 H1 154.487(5) 2_555 1_555 ?
O1 O1 O2 125.726(4) 2_555 1_555 ?
O1 O1 C1 154.403(6) 2_555 1_555 ?
O1 O1 C2 166.893(6) 2_555 1_555 ?
O1 O1 H1 147.695(5) 2_555 1_555 ?
O2 O1 C2 63.407(2) 1_555 1_555 ?
O2 O1 H1 86.052(3) 1_555 1_555 ?
C1 O1 H1 56.550(3) 1_555 1_555 ?
Pb1 O2 Pb1 108.421(4) 1_545 2_555 ?
Pb1 O2 O1 163.146(4) 1_545 1_555 ?
Pb1 O2 C1 156.212(5) 1_545 1_555 ?
Pb1 O2 C2 126.393(4) 1_545 1_555 ?
Pb1 O2 H2 107.163(4) 1_545 1_555 ?
Pb1 O2 O1 62.914(2) 2_555 1_555 ?
Pb1 O2 C1 92.491(4) 2_555 1_555 ?
Pb1 O2 C2 124.871(5) 2_555 1_555 ?
Pb1 O2 H2 140.864(5) 2_555 1_555 ?
O1 O2 C2 62.619(2) 1_555 1_555 ?
O1 O2 H2 78.436(3) 1_555 1_555 ?
C1 O2 H2 49.803(2) 1_555 1_555 ?
Pb1 O3 O4 63.282(2) 1_555 1_555 ?
Pb1 O3 C7 91.696(4) 1_555 1_555 ?
Pb1 O3 C8 124.910(4) 1_555 1_555 ?
Pb1 O3 H12 127.365(4) 1_555 1_555 ?
Pb1 O3 H13 141.957(5) 1_555 1_555 ?
O4 O3 C8 62.484(2) 1_555 1_555 ?
O4 O3 H12 72.770(3) 1_555 1_555 ?
O4 O3 H13 79.093(3) 1_555 1_555 ?
C7 O3 H12 46.486(3) 1_555 1_555 ?
C7 O3 H13 51.526(2) 1_555 1_555 ?
Pb1 O4 O3 64.722(2) 1_555 1_555 ?
Pb1 O4 C7 93.860(4) 1_555 1_555 ?
Pb1 O4 C8 127.904(4) 1_555 1_555 ?
Pb1 O4 H13 110.385(4) 1_555 1_655 ?
Pb1 O4 C9 161.152(6) 1_555 1_555 ?
Pb1 O4 H14 161.110(6) 1_555 1_555 ?
Pb1 O4 H15 161.839(6) 1_555 1_555 ?
O3 O4 C8 64.097(2) 1_555 1_555 ?
O3 O4 H13 166.795(5) 1_555 1_655 ?
O3 O4 C9 97.081(4) 1_555 1_555 ?
O3 O4 H14 111.968(4) 1_555 1_555 ?
O3 O4 H15 103.032(4) 1_555 1_555 ?
C7 O4 H13 150.162(5) 1_555 1_655 ?
C7 O4 C9 67.699(3) 1_555 1_555 ?
C7 O4 H14 83.035(4) 1_555 1_555 ?
C7 O4 H15 75.882(4) 1_555 1_555 ?
C8 O4 H13 117.217(4) 1_555 1_655 ?
C8 O4 H14 48.8924(20) 1_555 1_555 ?
C8 O4 H15 45.5576(19) 1_555 1_555 ?
H13 O4 C9 86.241(3) 1_655 1_555 ?
H13 O4 H14 68.351(2) 1_655 1_555 ?
H13 O4 H15 84.410(3) 1_655 1_555 ?
O1 C1 O2 120.551(4) 1_555 1_555 ?
O1 C1 C2 118.684(4) 1_555 1_555 ?
O1 C1 H1 93.062(4) 1_555 1_555 ?
O1 C1 H2 133.383(5) 1_555 1_555 ?
O1 C1 C3 123.687(5) 1_555 1_555 ?
O1 C1 H3 106.133(5) 1_555 1_555 ?
O1 C1 H4 139.651(6) 1_555 1_555 ?
O2 C1 C2 120.761(4) 1_555 1_555 ?
O2 C1 H1 146.032(5) 1_555 1_555 ?
O2 C1 H2 102.302(4) 1_555 1_555 ?
O2 C1 C3 104.279(5) 1_555 1_555 ?
O2 C1 H3 108.704(5) 1_555 1_555 ?
O2 C1 H4 83.275(4) 1_555 1_555 ?
C2 C1 H3 52.238(2) 1_555 1_555 ?
C2 C1 H4 49.673(2) 1_555 1_555 ?
H1 C1 C3 53.849(2) 1_555 1_555 ?
H1 C1 H3 61.501(2) 1_555 1_555 ?
H1 C1 H4 72.405(3) 1_555 1_555 ?
H2 C1 C3 52.969(2) 1_555 1_555 ?
H2 C1 H3 73.351(2) 1_555 1_555 ?
H2 C1 H4 56.804(2) 1_555 1_555 ?
O1 C2 O2 53.974(2) 1_555 1_555 ?
O1 C2 H1 83.827(4) 1_555 1_555 ?
O1 C2 H2 125.842(6) 1_555 1_555 ?
O1 C2 C3 115.286(5) 1_555 1_555 ?
O1 C2 H3 91.128(3) 1_555 1_555 ?
O1 C2 H4 114.391(4) 1_555 1_555 ?
O1 C2 C4 139.661(5) 1_555 1_555 ?
O1 C2 H5 128.629(5) 1_555 1_555 ?
O1 C2 H6 160.296(6) 1_555 1_555 ?
O2 C2 H1 136.301(6) 1_555 1_555 ?
O2 C2 H2 91.353(4) 1_555 1_555 ?
O2 C2 C3 98.516(4) 1_555 1_555 ?
O2 C2 H3 92.037(3) 1_555 1_555 ?
O2 C2 H4 78.549(3) 1_555 1_555 ?
O2 C2 C4 130.896(5) 1_555 1_555 ?
O2 C2 H5 146.975(6) 1_555 1_555 ?
O2 C2 H6 133.389(5) 1_555 1_555 ?
C1 C2 H1 110.667(4) 1_555 1_555 ?
C1 C2 H2 109.512(4) 1_555 1_555 ?
C1 C2 C3 108.828(4) 1_555 1_555 ?
C1 C2 H3 91.962(3) 1_555 1_555 ?
C1 C2 H4 96.689(4) 1_555 1_555 ?
C1 C2 C4 142.727(6) 1_555 1_555 ?
C1 C2 H5 145.531(6) 1_555 1_555 ?
C1 C2 H6 155.787(6) 1_555 1_555 ?
H1 C2 H2 107.540(3) 1_555 1_555 ?
H1 C2 C3 110.872(4) 1_555 1_555 ?
H1 C2 H3 100.450(4) 1_555 1_555 ?
H1 C2 H4 136.620(5) 1_555 1_555 ?
H1 C2 C4 87.578(4) 1_555 1_555 ?
H1 C2 H5 66.983(4) 1_555 1_555 ?
H1 C2 H6 90.134(5) 1_555 1_555 ?
H2 C2 C3 109.399(4) 1_555 1_555 ?
H2 C2 H3 134.972(5) 1_555 1_555 ?
H2 C2 H4 93.276(4) 1_555 1_555 ?
H2 C2 C4 94.328(5) 1_555 1_555 ?
H2 C2 H5 103.499(5) 1_555 1_555 ?
H2 C2 H6 73.862(4) 1_555 1_555 ?
C3 C2 H5 48.844(2) 1_555 1_555 ?
C3 C2 H6 49.876(2) 1_555 1_555 ?
H3 C2 C4 51.897(2) 1_555 1_555 ?
H3 C2 H5 56.664(2) 1_555 1_555 ?
H3 C2 H6 71.494(2) 1_555 1_555 ?
H4 C2 C4 52.468(2) 1_555 1_555 ?
H4 C2 H5 71.390(3) 1_555 1_555 ?
H4 C2 H6 59.114(2) 1_555 1_555 ?
O1 H1 C2 73.082(4) 1_555 1_555 ?
O1 H1 H2 95.018(4) 1_555 1_555 ?
O1 H1 C3 93.560(3) 1_555 1_555 ?
O1 H1 H3 80.680(3) 1_555 1_555 ?
O1 H1 C4 127.059(5) 1_555 1_555 ?
O1 H1 H5 134.935(5) 1_555 1_555 ?
O1 H1 H6 138.429(5) 1_555 1_555 ?
O1 H1 H13 118.704(4) 1_555 1_655 ?
C1 H1 H2 66.540(2) 1_555 1_555 ?
C1 H1 C3 73.027(3) 1_555 1_555 ?
C1 H1 H3 69.758(2) 1_555 1_555 ?
C1 H1 C4 107.495(4) 1_555 1_555 ?
C1 H1 H5 124.729(5) 1_555 1_555 ?
C1 H1 H6 111.814(4) 1_555 1_555 ?
C1 H1 H13 144.554(5) 1_555 1_655 ?
C2 H1 H3 56.150(3) 1_555 1_555 ?
C2 H1 C4 70.899(4) 1_555 1_555 ?
C2 H1 H5 91.979(5) 1_555 1_555 ?
C2 H1 H6 69.664(4) 1_555 1_555 ?
C2 H1 H13 146.822(6) 1_555 1_655 ?
H2 H1 C3 66.613(2) 1_555 1_555 ?
H2 H1 H3 86.471(3) 1_555 1_555 ?
H2 H1 C4 76.692(3) 1_555 1_555 ?
H2 H1 H5 96.003(4) 1_555 1_555 ?
H2 H1 H6 63.816(3) 1_555 1_555 ?
H2 H1 H13 145.859(5) 1_555 1_655 ?
C3 H1 H5 52.458(2) 1_555 1_555 ?
C3 H1 H6 45.931(2) 1_555 1_555 ?
C3 H1 H13 103.624(3) 1_555 1_655 ?
H3 H1 C4 47.0567(19) 1_555 1_555 ?
H3 H1 H5 56.651(2) 1_555 1_555 ?
H3 H1 H6 63.603(2) 1_555 1_555 ?
H3 H1 H13 93.485(3) 1_555 1_655 ?
C4 H1 H13 78.475(3) 1_555 1_655 ?
H5 H1 H13 57.090(2) 1_555 1_655 ?
H6 H1 H13 85.630(3) 1_555 1_655 ?
O2 H2 C2 67.350(4) 1_555 1_555 ?
O2 H2 H1 96.719(4) 1_555 1_555 ?
O2 H2 C3 80.468(3) 1_555 1_555 ?
O2 H2 H3 72.892(3) 1_555 1_555 ?
O2 H2 H4 70.258(3) 1_555 1_555 ?
O2 H2 C4 113.274(4) 1_555 1_555 ?
O2 H2 H6 128.352(5) 1_555 1_555 ?
O2 H2 H12 109.762(4) 1_555 1_645 ?
C1 H2 H1 69.063(2) 1_555 1_555 ?
C1 H2 C3 74.645(3) 1_555 1_555 ?
C1 H2 H3 62.420(2) 1_555 1_555 ?
C1 H2 H4 76.403(3) 1_555 1_555 ?
C1 H2 C4 105.319(4) 1_555 1_555 ?
C1 H2 H6 125.057(5) 1_555 1_555 ?
C1 H2 H12 134.173(5) 1_555 1_645 ?
C2 H2 H4 62.889(3) 1_555 1_555 ?
C2 H2 C4 65.672(4) 1_555 1_555 ?
C2 H2 H6 85.352(4) 1_555 1_555 ?
C2 H2 H12 128.362(6) 1_555 1_645 ?
H1 H2 C3 69.391(2) 1_555 1_555 ?
H1 H2 H3 59.874(2) 1_555 1_555 ?
H1 H2 H4 93.088(3) 1_555 1_555 ?
H1 H2 C4 70.092(3) 1_555 1_555 ?
H1 H2 H6 83.222(3) 1_555 1_555 ?
H1 H2 H12 138.308(5) 1_555 1_645 ?
C3 H2 H6 51.041(2) 1_555 1_555 ?
C3 H2 H12 83.556(3) 1_555 1_645 ?
H3 H2 H6 62.645(2) 1_555 1_555 ?
H3 H2 H12 97.229(3) 1_555 1_645 ?
H4 H2 C4 47.1123(20) 1_555 1_555 ?
H4 H2 H6 58.230(2) 1_555 1_555 ?
H4 H2 H12 67.912(2) 1_555 1_645 ?
C4 H2 H12 70.038(2) 1_555 1_645 ?
H6 H2 H12 55.118(2) 1_555 1_645 ?
C1 C3 H1 53.124(2) 1_555 1_555 ?
C1 C3 H2 52.387(2) 1_555 1_555 ?
C1 C3 H3 85.781(4) 1_555 1_555 ?
C1 C3 H4 93.291(5) 1_555 1_555 ?
C1 C3 C4 145.885(6) 1_555 1_555 ?
C1 C3 H5 126.527(5) 1_555 1_555 ?
C1 C3 H6 129.201(5) 1_555 1_555 ?
C1 C3 C5 177.972(6) 1_555 1_555 ?
C1 C3 H7 157.917(6) 1_555 1_555 ?
C1 C3 H8 160.971(6) 1_555 1_555 ?
C2 C3 H3 108.922(4) 1_555 1_555 ?
C2 C3 H4 110.371(4) 1_555 1_555 ?
C2 C3 C4 111.055(4) 1_555 1_555 ?
C2 C3 H5 97.217(4) 1_555 1_555 ?
C2 C3 H6 95.040(4) 1_555 1_555 ?
C2 C3 C5 144.762(6) 1_555 1_555 ?
C2 C3 H7 155.172(6) 1_555 1_555 ?
C2 C3 H8 149.594(6) 1_555 1_555 ?
H1 C3 H3 98.690(4) 1_555 1_555 ?
H1 C3 H4 136.016(5) 1_555 1_555 ?
H1 C3 C4 93.609(4) 1_555 1_555 ?
H1 C3 H5 74.187(3) 1_555 1_555 ?
H1 C3 H6 86.590(3) 1_555 1_555 ?
H1 C3 C5 126.042(5) 1_555 1_555 ?
H1 C3 H7 129.934(5) 1_555 1_555 ?
H1 C3 H8 141.712(5) 1_555 1_555 ?
H2 C3 H3 134.335(5) 1_555 1_555 ?
H2 C3 H4 94.338(3) 1_555 1_555 ?
H2 C3 C4 99.902(4) 1_555 1_555 ?
H2 C3 H5 97.015(4) 1_555 1_555 ?
H2 C3 H6 77.499(3) 1_555 1_555 ?
H2 C3 C5 128.684(5) 1_555 1_555 ?
H2 C3 H7 148.203(5) 1_555 1_555 ?
H2 C3 H8 125.371(5) 1_555 1_555 ?
H3 C3 H4 106.938(3) 1_555 1_555 ?
H3 C3 C4 109.349(4) 1_555 1_555 ?
H3 C3 H5 94.562(4) 1_555 1_555 ?
H3 C3 H6 135.212(5) 1_555 1_555 ?
H3 C3 C5 92.615(5) 1_555 1_555 ?
H3 C3 H7 72.156(4) 1_555 1_555 ?
H3 C3 H8 100.191(5) 1_555 1_555 ?
H4 C3 C4 110.104(4) 1_555 1_555 ?
H4 C3 H5 136.296(5) 1_555 1_555 ?
H4 C3 H6 98.776(4) 1_555 1_555 ?
H4 C3 C5 88.361(5) 1_555 1_555 ?
H4 C3 H7 92.279(5) 1_555 1_555 ?
H4 C3 H8 67.700(4) 1_555 1_555 ?
C4 C3 H7 48.888(2) 1_555 1_555 ?
C4 C3 H8 48.641(2) 1_555 1_555 ?
H5 C3 C5 52.322(2) 1_555 1_555 ?
H5 C3 H7 58.310(2) 1_555 1_555 ?
H5 C3 H8 71.369(3) 1_555 1_555 ?
H6 C3 C5 51.562(2) 1_555 1_555 ?
H6 C3 H7 70.758(2) 1_555 1_555 ?
H6 C3 H8 56.861(2) 1_555 1_555 ?
C1 H3 H1 48.7407(20) 1_555 1_555 ?
C1 H3 C3 72.819(4) 1_555 1_555 ?
C1 H3 H4 77.664(3) 1_555 1_555 ?
C1 H3 C4 111.369(4) 1_555 1_555 ?
C1 H3 H5 111.002(4) 1_555 1_555 ?
C1 H3 H6 98.770(4) 1_555 1_555 ?
C1 H3 C5 140.120(5) 1_555 1_555 ?
C1 H3 H7 160.131(6) 1_555 1_555 ?
C1 H3 H15 138.642(5) 1_555 1_555 ?
C2 H3 C3 45.132(2) 1_555 1_555 ?
C2 H3 H4 69.341(2) 1_555 1_555 ?
C2 H3 C4 76.094(3) 1_555 1_555 ?
C2 H3 H5 76.435(3) 1_555 1_555 ?
C2 H3 H6 64.478(2) 1_555 1_555 ?
C2 H3 C5 107.663(4) 1_555 1_555 ?
C2 H3 H7 127.059(5) 1_555 1_555 ?
C2 H3 H15 131.106(5) 1_555 1_555 ?
H1 H3 C3 58.596(3) 1_555 1_555 ?
H1 H3 H4 90.062(3) 1_555 1_555 ?
H1 H3 C4 72.701(3) 1_555 1_555 ?
H1 H3 H5 63.523(2) 1_555 1_555 ?
H1 H3 H6 65.377(2) 1_555 1_555 ?
H1 H3 C5 105.891(4) 1_555 1_555 ?
H1 H3 H7 121.027(4) 1_555 1_555 ?
H1 H3 H15 107.885(4) 1_555 1_555 ?
H2 H3 H4 56.703(2) 1_555 1_555 ?
H2 H3 C4 67.427(2) 1_555 1_555 ?
H2 H3 H5 73.217(3) 1_555 1_555 ?
H2 H3 H6 54.546(2) 1_555 1_555 ?
H2 H3 C5 96.715(3) 1_555 1_555 ?
H2 H3 H7 116.739(4) 1_555 1_555 ?
H2 H3 H15 136.765(5) 1_555 1_555 ?
C3 H3 H5 61.675(3) 1_555 1_555 ?
C3 H3 C5 67.319(4) 1_555 1_555 ?
C3 H3 H7 87.335(4) 1_555 1_555 ?
C3 H3 H15 129.334(6) 1_555 1_555 ?
H4 H3 C4 68.979(2) 1_555 1_555 ?
H4 H3 H5 92.175(3) 1_555 1_555 ?
H4 H3 H6 58.834(2) 1_555 1_555 ?
H4 H3 C5 71.566(3) 1_555 1_555 ?
H4 H3 H7 85.994(3) 1_555 1_555 ?
H4 H3 H15 142.545(5) 1_555 1_555 ?
C4 H3 H7 51.154(2) 1_555 1_555 ?
C4 H3 H15 84.983(3) 1_555 1_555 ?
H5 H3 C5 47.272(2) 1_555 1_555 ?
H5 H3 H7 57.896(2) 1_555 1_555 ?
H5 H3 H15 68.789(2) 1_555 1_555 ?
H6 H3 H7 62.663(2) 1_555 1_555 ?
H6 H3 H15 98.486(3) 1_555 1_555 ?
C5 H3 H15 71.967(2) 1_555 1_555 ?
H7 H3 H15 56.554(2) 1_555 1_555 ?
C1 H4 H2 46.7925(19) 1_555 1_555 ?
C1 H4 C3 65.694(4) 1_555 1_555 ?
C1 H4 H3 68.578(3) 1_555 1_555 ?
C1 H4 C4 105.743(4) 1_555 1_555 ?
C1 H4 H6 106.113(4) 1_555 1_555 ?
C1 H4 C5 136.152(5) 1_555 1_555 ?
C1 H4 H8 157.171(6) 1_555 1_555 ?
C1 H4 H12 102.739(4) 1_555 1_645 ?
C2 H4 H3 66.761(2) 1_555 1_555 ?
C2 H4 C4 74.658(3) 1_555 1_555 ?
C2 H4 H6 72.479(3) 1_555 1_555 ?
C2 H4 C5 108.521(4) 1_555 1_555 ?
C2 H4 H8 126.833(5) 1_555 1_555 ?
C2 H4 H12 83.814(3) 1_555 1_645 ?
H2 H4 C3 61.078(3) 1_555 1_555 ?
H2 H4 H3 89.776(3) 1_555 1_555 ?
H2 H4 C4 77.174(3) 1_555 1_555 ?
H2 H4 H6 65.570(2) 1_555 1_555 ?
H2 H4 C5 110.723(4) 1_555 1_555 ?
H2 H4 H8 122.303(4) 1_555 1_555 ?
H2 H4 H12 60.787(2) 1_555 1_645 ?
C3 H4 H6 57.456(3) 1_555 1_555 ?
C3 H4 C5 70.472(4) 1_555 1_555 ?
C3 H4 H8 91.493(5) 1_555 1_555 ?
C3 H4 H12 102.661(4) 1_555 1_645 ?
H3 H4 C4 66.958(2) 1_555 1_555 ?
H3 H4 H6 87.622(3) 1_555 1_555 ?
H3 H4 C5 75.569(3) 1_555 1_555 ?
H3 H4 H8 93.731(4) 1_555 1_555 ?
H3 H4 H12 138.369(5) 1_555 1_645 ?
C4 H4 H8 52.424(2) 1_555 1_555 ?
C4 H4 H12 77.555(3) 1_555 1_645 ?
H6 H4 C5 46.899(2) 1_555 1_555 ?
H6 H4 H8 57.101(2) 1_555 1_555 ?
H6 H4 H12 54.6177(20) 1_555 1_645 ?
C5 H4 H12 87.549(3) 1_555 1_645 ?
H8 H4 H12 80.585(3) 1_555 1_645 ?
C2 C4 H3 52.009(2) 1_555 1_555 ?
C2 C4 H4 52.874(2) 1_555 1_555 ?
C2 C4 H5 91.430(5) 1_555 1_555 ?
C2 C4 H6 87.753(4) 1_555 1_555 ?
C2 C4 C5 147.008(6) 1_555 1_555 ?
C2 C4 H7 129.681(5) 1_555 1_555 ?
C2 C4 H8 128.034(5) 1_555 1_555 ?
C2 C4 C6 178.514(6) 1_555 1_555 ?
C2 C4 H9 157.523(6) 1_555 1_555 ?
C2 C4 H10 155.571(6) 1_555 1_555 ?
H1 C4 C3 51.585(2) 1_555 1_555 ?
H1 C4 H3 60.243(2) 1_555 1_555 ?
H1 C4 H4 73.522(3) 1_555 1_555 ?
H1 C4 H5 70.234(4) 1_555 1_555 ?
H1 C4 H6 90.383(5) 1_555 1_555 ?
H1 C4 C5 159.417(6) 1_555 1_555 ?
H1 C4 H7 134.184(5) 1_555 1_555 ?
H1 C4 H8 148.908(5) 1_555 1_555 ?
H1 C4 C6 158.571(6) 1_555 1_555 ?
H1 C4 H9 136.205(5) 1_555 1_555 ?
H1 C4 H10 149.445(6) 1_555 1_555 ?
H2 C4 C3 47.117(2) 1_555 1_555 ?
H2 C4 H3 69.413(2) 1_555 1_555 ?
H2 C4 H4 55.714(2) 1_555 1_555 ?
H2 C4 H5 100.364(5) 1_555 1_555 ?
H2 C4 H6 68.117(4) 1_555 1_555 ?
H2 C4 C5 148.845(6) 1_555 1_555 ?
H2 C4 H7 143.623(5) 1_555 1_555 ?
H2 C4 H8 123.449(5) 1_555 1_555 ?
H2 C4 C6 158.545(6) 1_555 1_555 ?
H2 C4 H9 158.458(6) 1_555 1_555 ?
H2 C4 H10 135.828(5) 1_555 1_555 ?
C3 C4 H5 109.805(4) 1_555 1_555 ?
C3 C4 H6 109.091(4) 1_555 1_555 ?
C3 C4 C5 112.578(4) 1_555 1_555 ?
C3 C4 H7 97.015(4) 1_555 1_555 ?
C3 C4 H8 97.993(4) 1_555 1_555 ?
C3 C4 C6 146.360(6) 1_555 1_555 ?
C3 C4 H9 151.558(6) 1_555 1_555 ?
C3 C4 H10 154.514(6) 1_555 1_555 ?
H3 C4 H5 95.200(4) 1_555 1_555 ?
H3 C4 H6 134.886(5) 1_555 1_555 ?
H3 C4 C5 99.735(4) 1_555 1_555 ?
H3 C4 H7 77.873(3) 1_555 1_555 ?
H3 C4 H8 95.704(3) 1_555 1_555 ?
H3 C4 C6 129.377(5) 1_555 1_555 ?
H3 C4 H9 126.326(5) 1_555 1_555 ?
H3 C4 H10 149.930(5) 1_555 1_555 ?
H4 C4 H5 135.935(5) 1_555 1_555 ?
H4 C4 H6 97.740(4) 1_555 1_555 ?
H4 C4 C5 95.712(4) 1_555 1_555 ?
H4 C4 H7 89.664(3) 1_555 1_555 ?
H4 C4 H8 75.416(3) 1_555 1_555 ?
H4 C4 C6 127.439(5) 1_555 1_555 ?
H4 C4 H9 145.511(6) 1_555 1_555 ?
H4 C4 H10 128.535(5) 1_555 1_555 ?
H5 C4 H6 106.619(3) 1_555 1_555 ?
H5 C4 C5 109.855(4) 1_555 1_555 ?
H5 C4 H7 97.956(4) 1_555 1_555 ?
H5 C4 H8 135.904(5) 1_555 1_555 ?
H5 C4 C6 88.963(4) 1_555 1_555 ?
H5 C4 H9 66.097(4) 1_555 1_555 ?
H5 C4 H10 94.904(5) 1_555 1_555 ?
H6 C4 C5 108.708(4) 1_555 1_555 ?
H6 C4 H7 134.676(5) 1_555 1_555 ?
H6 C4 H8 95.114(4) 1_555 1_555 ?
H6 C4 C6 90.763(5) 1_555 1_555 ?
H6 C4 H9 98.717(5) 1_555 1_555 ?
H6 C4 H10 67.826(4) 1_555 1_555 ?
C5 C4 H9 50.219(2) 1_555 1_555 ?
C5 C4 H10 50.218(2) 1_555 1_555 ?
H7 C4 C6 51.646(2) 1_555 1_555 ?
H7 C4 H9 57.590(2) 1_555 1_555 ?
H7 C4 H10 72.716(3) 1_555 1_555 ?
H8 C4 C6 52.136(2) 1_555 1_555 ?
H8 C4 H9 73.099(3) 1_555 1_555 ?
H8 C4 H10 58.257(2) 1_555 1_555 ?
C2 H5 H3 46.902(2) 1_555 1_555 ?
C2 H5 C4 67.649(4) 1_555 1_555 ?
C2 H5 H6 71.000(3) 1_555 1_555 ?
C2 H5 C5 107.797(4) 1_555 1_555 ?
C2 H5 H7 108.034(4) 1_555 1_555 ?
C2 H5 C6 137.626(5) 1_555 1_555 ?
C2 H5 H9 161.121(6) 1_555 1_555 ?
C2 H5 H13 87.535(3) 1_555 1_655 ?
C2 H5 H15 108.503(4) 1_555 1_655 ?
C2 H5 H16 144.535(5) 1_555 1_655 ?
H1 H5 C3 53.355(2) 1_555 1_555 ?
H1 H5 H3 59.826(2) 1_555 1_555 ?
H1 H5 C4 88.359(4) 1_555 1_555 ?
H1 H5 H6 85.301(3) 1_555 1_555 ?
H1 H5 C5 128.604(5) 1_555 1_555 ?
H1 H5 H7 125.289(4) 1_555 1_555 ?
H1 H5 C6 157.756(6) 1_555 1_555 ?
H1 H5 H9 176.143(6) 1_555 1_555 ?
H1 H5 H13 66.967(2) 1_555 1_655 ?
H1 H5 H15 91.335(3) 1_555 1_655 ?
H1 H5 H16 123.718(5) 1_555 1_655 ?
C3 H5 H6 67.036(2) 1_555 1_555 ?
C3 H5 C5 75.744(3) 1_555 1_555 ?
C3 H5 H7 74.194(3) 1_555 1_555 ?
C3 H5 C6 109.036(4) 1_555 1_555 ?
C3 H5 H9 129.857(5) 1_555 1_555 ?
C3 H5 H13 113.265(4) 1_555 1_655 ?
C3 H5 H15 141.830(5) 1_555 1_655 ?
C3 H5 H16 158.720(5) 1_555 1_655 ?
H3 H5 C4 60.350(3) 1_555 1_555 ?
H3 H5 H6 89.574(3) 1_555 1_555 ?
H3 H5 C5 76.887(3) 1_555 1_555 ?
H3 H5 H7 65.891(2) 1_555 1_555 ?
H3 H5 C6 110.474(4) 1_555 1_555 ?
H3 H5 H9 124.014(5) 1_555 1_555 ?
H3 H5 H13 102.189(3) 1_555 1_655 ?
H3 H5 H15 149.052(5) 1_555 1_655 ?
H3 H5 H16 135.071(5) 1_555 1_655 ?
C4 H5 H7 58.226(3) 1_555 1_555 ?
C4 H5 C6 70.000(4) 1_555 1_555 ?
C4 H5 H9 93.476(5) 1_555 1_555 ?
C4 H5 H13 155.161(5) 1_555 1_655 ?
C4 H5 H15 135.607(5) 1_555 1_655 ?
C4 H5 H16 147.812(6) 1_555 1_655 ?
H6 H5 C5 66.956(2) 1_555 1_555 ?
H6 H5 H7 88.064(3) 1_555 1_555 ?
H6 H5 C6 74.233(3) 1_555 1_555 ?
H6 H5 H9 94.183(4) 1_555 1_555 ?
H6 H5 H13 137.431(4) 1_555 1_655 ?
H6 H5 H15 99.658(3) 1_555 1_655 ?
H6 H5 H16 133.703(5) 1_555 1_655 ?
C5 H5 H9 54.299(2) 1_555 1_555 ?
C5 H5 H13 155.441(5) 1_555 1_655 ?
C5 H5 H15 133.890(4) 1_555 1_655 ?
C5 H5 H16 106.074(3) 1_555 1_655 ?
H7 H5 C6 46.9433(19) 1_555 1_555 ?
H7 H5 H9 58.470(2) 1_555 1_555 ?
H7 H5 H13 134.167(4) 1_555 1_655 ?
H7 H5 H15 143.198(4) 1_555 1_655 ?
H7 H5 H16 98.972(3) 1_555 1_655 ?
C6 H5 H13 134.832(5) 1_555 1_655 ?
C6 H5 H15 100.467(3) 1_555 1_655 ?
C6 H5 H16 77.815(3) 1_555 1_655 ?
H9 H5 H13 111.326(4) 1_555 1_655 ?
H9 H5 H15 84.979(3) 1_555 1_655 ?
H9 H5 H16 54.343(2) 1_555 1_655 ?
H13 H5 H15 52.0943(19) 1_655 1_655 ?
H13 H5 H16 57.018(2) 1_655 1_655 ?
H15 H5 H16 50.5613(19) 1_655 1_655 ?
C2 H6 H4 48.407(2) 1_555 1_555 ?
C2 H6 C4 71.416(4) 1_555 1_555 ?
C2 H6 H5 75.803(3) 1_555 1_555 ?
C2 H6 C5 111.365(4) 1_555 1_555 ?
C2 H6 H7 98.782(4) 1_555 1_555 ?
C2 H6 H7 128.349(5) 1_555 1_655 ?
C2 H6 H8 111.064(4) 1_555 1_555 ?
C2 H6 C6 140.382(5) 1_555 1_555 ?
C2 H6 H10 163.733(6) 1_555 1_555 ?
C2 H6 H12 80.970(3) 1_555 1_645 ?
C2 H6 H17 136.540(5) 1_555 1_645 ?
H1 H6 C3 47.479(2) 1_555 1_555 ?
H1 H6 H3 51.020(2) 1_555 1_555 ?
H1 H6 H4 66.133(2) 1_555 1_555 ?
H1 H6 C4 70.124(4) 1_555 1_555 ?
H1 H6 H5 61.936(3) 1_555 1_555 ?
H1 H6 C5 115.053(4) 1_555 1_555 ?
H1 H6 H7 101.150(4) 1_555 1_555 ?
H1 H6 H7 112.783(4) 1_555 1_655 ?
H1 H6 H8 123.180(4) 1_555 1_555 ?
H1 H6 C6 134.045(5) 1_555 1_555 ?
H1 H6 H10 152.260(6) 1_555 1_555 ?
H1 H6 H12 96.517(3) 1_555 1_645 ?
H1 H6 H17 153.799(5) 1_555 1_645 ?
H2 H6 C3 51.460(2) 1_555 1_555 ?
H2 H6 H3 62.809(2) 1_555 1_555 ?
H2 H6 H4 56.200(2) 1_555 1_555 ?
H2 H6 C4 91.844(5) 1_555 1_555 ?
H2 H6 H5 94.332(4) 1_555 1_555 ?
H2 H6 C5 128.168(5) 1_555 1_555 ?
H2 H6 H7 117.136(4) 1_555 1_555 ?
H2 H6 H7 117.350(4) 1_555 1_655 ?
H2 H6 H8 120.468(4) 1_555 1_555 ?
H2 H6 C6 160.441(6) 1_555 1_555 ?
H2 H6 H10 174.694(6) 1_555 1_555 ?
H2 H6 H12 63.567(2) 1_555 1_645 ?
H2 H6 H17 120.847(5) 1_555 1_645 ?
C3 H6 H5 68.969(2) 1_555 1_555 ?
C3 H6 C5 77.082(3) 1_555 1_555 ?
C3 H6 H7 65.701(2) 1_555 1_555 ?
C3 H6 H7 159.291(5) 1_555 1_655 ?
C3 H6 H8 76.791(3) 1_555 1_555 ?
C3 H6 C6 109.247(4) 1_555 1_555 ?
C3 H6 H10 131.077(5) 1_555 1_555 ?
C3 H6 H12 89.669(3) 1_555 1_645 ?
C3 H6 H17 124.936(5) 1_555 1_645 ?
H3 H6 H5 56.987(2) 1_555 1_555 ?
H3 H6 C5 67.421(2) 1_555 1_555 ?
H3 H6 H7 54.802(2) 1_555 1_555 ?
H3 H6 H7 153.141(5) 1_555 1_655 ?
H3 H6 H8 72.237(3) 1_555 1_555 ?
H3 H6 C6 97.635(4) 1_555 1_555 ?
H3 H6 H10 120.514(4) 1_555 1_555 ?
H3 H6 H12 102.793(3) 1_555 1_645 ?
H3 H6 H17 129.353(5) 1_555 1_645 ?
H4 H6 C4 59.191(3) 1_555 1_555 ?
H4 H6 H5 90.435(3) 1_555 1_555 ?
H4 H6 C5 74.500(3) 1_555 1_555 ?
H4 H6 H7 67.621(2) 1_555 1_555 ?
H4 H6 H7 170.502(5) 1_555 1_655 ?
H4 H6 H8 64.622(2) 1_555 1_555 ?
H4 H6 C6 108.027(4) 1_555 1_555 ?
H4 H6 H10 123.773(5) 1_555 1_555 ?
H4 H6 H12 70.879(2) 1_555 1_645 ?
H4 H6 H17 101.559(4) 1_555 1_645 ?
C4 H6 C5 45.324(2) 1_555 1_555 ?
C4 H6 H7 129.981(5) 1_555 1_655 ?
C4 H6 H8 61.368(3) 1_555 1_555 ?
C4 H6 C6 68.965(4) 1_555 1_555 ?
C4 H6 H10 92.329(5) 1_555 1_555 ?
C4 H6 H12 129.642(5) 1_555 1_645 ?
C4 H6 H17 125.048(6) 1_555 1_645 ?
H5 H6 C5 69.240(2) 1_555 1_555 ?
H5 H6 H7 58.562(2) 1_555 1_555 ?
H5 H6 H7 97.269(3) 1_555 1_655 ?
H5 H6 H8 91.908(3) 1_555 1_555 ?
H5 H6 C6 72.906(3) 1_555 1_555 ?
H5 H6 H10 90.974(4) 1_555 1_555 ?
H5 H6 H12 156.434(5) 1_555 1_645 ?
H5 H6 H17 143.737(5) 1_555 1_645 ?
C5 H6 H7 113.424(3) 1_555 1_655 ?
C5 H6 H10 53.998(2) 1_555 1_555 ?
C5 H6 H12 116.883(4) 1_555 1_645 ?
C5 H6 H17 81.101(3) 1_555 1_645 ?
H7 H6 H7 121.272(4) 1_555 1_655 ?
H7 H6 H10 65.792(2) 1_555 1_555 ?
H7 H6 H12 122.454(4) 1_555 1_645 ?
H7 H6 H17 94.467(3) 1_555 1_645 ?
H7 H6 H8 120.371(4) 1_655 1_555 ?
H7 H6 C6 79.687(3) 1_655 1_555 ?
H7 H6 H10 61.891(2) 1_655 1_555 ?
H7 H6 H12 100.228(3) 1_655 1_645 ?
H7 H6 H17 75.372(2) 1_655 1_645 ?
H8 H6 C6 47.4753(20) 1_555 1_555 ?
H8 H6 H10 59.153(2) 1_555 1_555 ?
H8 H6 H12 92.740(3) 1_555 1_645 ?
H8 H6 H17 63.965(2) 1_555 1_645 ?
C6 H6 H12 125.740(5) 1_555 1_645 ?
C6 H6 H17 70.846(2) 1_555 1_645 ?
H10 H6 H12 111.172(4) 1_555 1_645 ?
H10 H6 H17 53.906(2) 1_555 1_645 ?
H12 H6 H17 57.284(2) 1_645 1_645 ?
C3 C5 H5 51.934(2) 1_555 1_555 ?
C3 C5 H6 51.356(2) 1_555 1_555 ?
C3 C5 H7 88.857(4) 1_555 1_555 ?
C3 C5 H8 91.227(5) 1_555 1_555 ?
C3 C5 C6 145.789(6) 1_555 1_555 ?
C3 C5 H9 125.829(5) 1_555 1_555 ?
C3 C5 H10 127.123(5) 1_555 1_555 ?
C3 C5 H11 174.067(6) 1_555 1_555 ?
H3 C5 C4 46.950(2) 1_555 1_555 ?
H3 C5 H5 55.841(2) 1_555 1_555 ?
H3 C5 H6 69.315(2) 1_555 1_555 ?
H3 C5 H7 68.905(4) 1_555 1_555 ?
H3 C5 H8 98.639(5) 1_555 1_555 ?
H3 C5 C6 150.169(6) 1_555 1_555 ?
H3 C5 H9 122.806(5) 1_555 1_555 ?
H3 C5 H10 143.471(5) 1_555 1_555 ?
H3 C5 H11 160.896(6) 1_555 1_555 ?
H4 C5 C4 49.814(2) 1_555 1_555 ?
H4 C5 H5 72.006(3) 1_555 1_555 ?
H4 C5 H6 58.601(2) 1_555 1_555 ?
H4 C5 H7 92.854(5) 1_555 1_555 ?
H4 C5 H8 70.158(4) 1_555 1_555 ?
H4 C5 C6 156.191(6) 1_555 1_555 ?
H4 C5 H9 145.929(6) 1_555 1_555 ?
H4 C5 H10 128.949(5) 1_555 1_555 ?
H4 C5 H11 163.404(6) 1_555 1_555 ?
C4 C5 H7 108.790(4) 1_555 1_555 ?
C4 C5 H8 109.994(4) 1_555 1_555 ?
C4 C5 C6 112.264(4) 1_555 1_555 ?
C4 C5 H9 96.536(4) 1_555 1_555 ?
C4 C5 H10 96.539(4) 1_555 1_555 ?
C4 C5 H11 140.660(5) 1_555 1_555 ?
H5 C5 H7 96.919(4) 1_555 1_555 ?
H5 C5 H8 136.094(5) 1_555 1_555 ?
H5 C5 C6 96.112(4) 1_555 1_555 ?
H5 C5 H9 74.063(3) 1_555 1_555 ?
H5 C5 H10 91.287(3) 1_555 1_555 ?
H5 C5 H11 122.291(5) 1_555 1_555 ?
H6 C5 H7 134.727(5) 1_555 1_555 ?
H6 C5 H8 96.360(4) 1_555 1_555 ?
H6 C5 C6 98.399(4) 1_555 1_555 ?
H6 C5 H9 94.029(3) 1_555 1_555 ?
H6 C5 H10 75.769(3) 1_555 1_555 ?
H6 C5 H11 124.205(5) 1_555 1_555 ?
H7 C5 H8 106.340(3) 1_555 1_555 ?
H7 C5 C6 109.328(4) 1_555 1_555 ?
H7 C5 H9 94.163(4) 1_555 1_555 ?
H7 C5 H10 137.691(5) 1_555 1_555 ?
H7 C5 H11 93.496(4) 1_555 1_555 ?
H8 C5 C6 109.941(4) 1_555 1_555 ?
H8 C5 H9 138.251(5) 1_555 1_555 ?
H8 C5 H10 95.479(4) 1_555 1_555 ?
H8 C5 H11 93.332(4) 1_555 1_555 ?
H9 C5 H10 48.6067(19) 1_555 1_555 ?
H9 C5 H11 48.594(2) 1_555 1_555 ?
H10 C5 H11 48.613(2) 1_555 1_555 ?
C3 H7 H5 47.4963(20) 1_555 1_555 ?
C3 H7 H6 80.256(3) 1_555 1_455 ?
C3 H7 C5 70.569(4) 1_555 1_555 ?
C3 H7 H8 75.231(3) 1_555 1_555 ?
C3 H7 C6 109.991(4) 1_555 1_555 ?
C3 H7 H9 109.806(4) 1_555 1_555 ?
C3 H7 H10 134.425(4) 1_555 1_455 ?
C3 H7 H11 133.587(5) 1_555 1_555 ?
C3 H7 H15 82.471(3) 1_555 1_555 ?
C3 H7 H19 136.364(5) 1_555 1_555 ?
H3 H7 C4 50.973(2) 1_555 1_555 ?
H3 H7 H5 56.213(2) 1_555 1_555 ?
H3 H7 H6 66.149(2) 1_555 1_455 ?
H3 H7 H6 62.535(2) 1_555 1_555 ?
H3 H7 C5 90.966(5) 1_555 1_555 ?
H3 H7 H8 92.670(4) 1_555 1_555 ?
H3 H7 C6 127.656(5) 1_555 1_555 ?
H3 H7 H9 120.027(5) 1_555 1_555 ?
H3 H7 H10 122.441(4) 1_555 1_455 ?
H3 H7 H11 153.257(6) 1_555 1_555 ?
H3 H7 H15 65.804(2) 1_555 1_555 ?
H3 H7 H19 121.929(5) 1_555 1_555 ?
C4 H7 H6 114.317(4) 1_555 1_455 ?
C4 H7 C5 45.212(2) 1_555 1_555 ?
C4 H7 H8 69.224(2) 1_555 1_555 ?
C4 H7 C6 76.820(3) 1_555 1_555 ?
C4 H7 H9 76.666(3) 1_555 1_555 ?
C4 H7 H10 163.127(5) 1_555 1_455 ?
C4 H7 H11 102.468(4) 1_555 1_555 ?
C4 H7 H15 91.347(3) 1_555 1_555 ?
C4 H7 H19 124.924(4) 1_555 1_555 ?
H5 H7 H6 121.769(4) 1_555 1_455 ?
H5 H7 C5 59.843(3) 1_555 1_555 ?
H5 H7 H8 90.940(3) 1_555 1_555 ?
H5 H7 C6 74.857(3) 1_555 1_555 ?
H5 H7 H9 64.133(2) 1_555 1_555 ?
H5 H7 H10 171.676(5) 1_555 1_455 ?
H5 H7 H11 101.343(4) 1_555 1_555 ?
H5 H7 H15 72.433(2) 1_555 1_555 ?
H5 H7 H19 101.506(3) 1_555 1_555 ?
H6 H7 H6 121.272(4) 1_455 1_555 ?
H6 H7 C5 132.271(5) 1_455 1_555 ?
H6 H7 H8 99.646(3) 1_455 1_555 ?
H6 H7 C6 160.980(5) 1_455 1_555 ?
H6 H7 H9 164.903(5) 1_455 1_555 ?
H6 H7 H10 56.302(2) 1_455 1_455 ?
H6 H7 H11 136.437(5) 1_455 1_555 ?
H6 H7 H15 77.810(2) 1_455 1_555 ?
H6 H7 H19 101.552(4) 1_455 1_555 ?
H6 H7 H8 57.593(2) 1_555 1_555 ?
H6 H7 C6 66.487(2) 1_555 1_555 ?
H6 H7 H9 71.839(3) 1_555 1_555 ?
H6 H7 H10 154.887(4) 1_555 1_455 ?
H6 H7 H11 90.732(3) 1_555 1_555 ?
H6 H7 H15 104.386(3) 1_555 1_555 ?
H6 H7 H19 128.851(4) 1_555 1_555 ?
C5 H7 H9 62.772(3) 1_555 1_555 ?
C5 H7 H10 128.047(5) 1_555 1_455 ?
C5 H7 H11 63.320(3) 1_555 1_555 ?
C5 H7 H15 131.859(5) 1_555 1_555 ?
C5 H7 H19 125.698(6) 1_555 1_555 ?
H8 H7 C6 68.980(2) 1_555 1_555 ?
H8 H7 H9 93.939(3) 1_555 1_555 ?
H8 H7 H10 97.363(3) 1_555 1_455 ?
H8 H7 H11 71.688(3) 1_555 1_555 ?
H8 H7 H15 157.644(5) 1_555 1_555 ?
H8 H7 H19 144.501(5) 1_555 1_555 ?
C6 H7 H10 108.661(3) 1_555 1_455 ?
C6 H7 H15 118.603(4) 1_555 1_555 ?
C6 H7 H19 82.280(3) 1_555 1_555 ?
H9 H7 H10 115.587(4) 1_555 1_455 ?
H9 H7 H15 92.070(3) 1_555 1_555 ?
H9 H7 H19 63.367(2) 1_555 1_555 ?
H10 H7 H11 81.936(3) 1_455 1_555 ?
H10 H7 H15 99.395(3) 1_455 1_555 ?
H10 H7 H19 71.943(2) 1_455 1_555 ?
H11 H7 H15 125.306(5) 1_555 1_555 ?
H11 H7 H19 73.301(2) 1_555 1_555 ?
H15 H7 H19 56.162(2) 1_555 1_555 ?
C3 H8 H6 46.3483(19) 1_555 1_555 ?
C3 H8 C5 68.014(4) 1_555 1_555 ?
C3 H8 H7 71.956(3) 1_555 1_555 ?
C3 H8 C6 107.540(4) 1_555 1_555 ?
C3 H8 H10 108.301(4) 1_555 1_555 ?
C3 H8 H11 130.813(5) 1_555 1_555 ?
C3 H8 H14 90.047(3) 1_555 1_545 ?
C3 H8 H17 102.334(4) 1_555 1_645 ?
H4 H8 C4 52.160(2) 1_555 1_555 ?
H4 H8 H6 58.276(2) 1_555 1_555 ?
H4 H8 C5 88.723(5) 1_555 1_555 ?
H4 H8 H7 87.253(3) 1_555 1_555 ?
H4 H8 C6 127.643(5) 1_555 1_555 ?
H4 H8 H10 123.167(5) 1_555 1_555 ?
H4 H8 H11 151.610(6) 1_555 1_555 ?
H4 H8 H14 69.241(2) 1_555 1_545 ?
H4 H8 H17 98.472(4) 1_555 1_645 ?
C4 H8 H7 67.041(2) 1_555 1_555 ?
C4 H8 C6 75.596(3) 1_555 1_555 ?
C4 H8 H10 75.417(3) 1_555 1_555 ?
C4 H8 H11 101.231(4) 1_555 1_555 ?
C4 H8 H14 118.015(4) 1_555 1_545 ?
C4 H8 H17 88.467(3) 1_555 1_645 ?
H6 H8 C5 59.458(3) 1_555 1_555 ?
H6 H8 H7 89.033(3) 1_555 1_555 ?
H6 H8 C6 75.615(3) 1_555 1_555 ?
H6 H8 H10 64.892(2) 1_555 1_555 ?
H6 H8 H11 102.024(4) 1_555 1_555 ?
H6 H8 H14 109.437(3) 1_555 1_545 ?
H6 H8 H17 65.057(2) 1_555 1_645 ?
C5 H8 H10 61.193(3) 1_555 1_555 ?
C5 H8 H11 62.936(3) 1_555 1_555 ?
C5 H8 H14 157.421(6) 1_555 1_545 ?
C5 H8 H17 107.879(5) 1_555 1_645 ?
H7 H8 C6 67.276(2) 1_555 1_555 ?
H7 H8 H10 91.583(3) 1_555 1_555 ?
H7 H8 H11 71.082(3) 1_555 1_555 ?
H7 H8 H14 133.206(4) 1_555 1_545 ?
H7 H8 H17 143.903(5) 1_555 1_645 ?
C6 H8 H14 157.601(5) 1_555 1_545 ?
C6 H8 H17 81.577(3) 1_555 1_645 ?
H10 H8 H14 135.201(5) 1_555 1_545 ?
H10 H8 H17 55.4986(20) 1_555 1_645 ?
H11 H8 H14 139.130(5) 1_555 1_545 ?
H11 H8 H17 89.390(3) 1_555 1_645 ?
H14 H8 H17 81.162(3) 1_545 1_645 ?
C4 C6 H7 51.534(2) 1_555 1_555 ?
C4 C6 H8 52.268(2) 1_555 1_555 ?
C4 C6 H9 90.824(4) 1_555 1_555 ?
C4 C6 H10 90.826(4) 1_555 1_555 ?
C4 C6 H11 143.356(6) 1_555 1_555 ?
H5 C6 C5 49.687(2) 1_555 1_555 ?
H5 C6 H7 58.200(2) 1_555 1_555 ?
H5 C6 H8 72.008(3) 1_555 1_555 ?
H5 C6 H9 69.850(4) 1_555 1_555 ?
H5 C6 H10 96.172(5) 1_555 1_555 ?
H5 C6 H11 152.284(7) 1_555 1_555 ?
H6 C6 C5 47.860(2) 1_555 1_555 ?
H6 C6 H7 69.932(2) 1_555 1_555 ?
H6 C6 H8 56.910(2) 1_555 1_555 ?
H6 C6 H9 97.894(5) 1_555 1_555 ?
H6 C6 H10 70.560(4) 1_555 1_555 ?
H6 C6 H11 150.212(6) 1_555 1_555 ?
C5 C6 H9 109.506(4) 1_555 1_555 ?
C5 C6 H10 109.493(4) 1_555 1_555 ?
C5 C6 H11 109.445(4) 1_555 1_555 ?
H7 C6 H9 95.729(4) 1_555 1_555 ?
H7 C6 H10 135.354(5) 1_555 1_555 ?
H7 C6 H11 95.081(4) 1_555 1_555 ?
H8 C6 H9 135.599(5) 1_555 1_555 ?
H8 C6 H10 96.278(4) 1_555 1_555 ?
H8 C6 H11 94.251(4) 1_555 1_555 ?
H9 C6 H10 109.511(3) 1_555 1_555 ?
H9 C6 H11 109.418(3) 1_555 1_555 ?
H10 C6 H11 109.454(3) 1_555 1_555 ?
C4 H9 H7 45.744(2) 1_555 1_555 ?
C4 H9 C6 66.239(3) 1_555 1_555 ?
C4 H9 H10 71.442(3) 1_555 1_555 ?
C4 H9 H11 97.122(4) 1_555 1_555 ?
C4 H9 H16 87.562(3) 1_555 1_655 ?
C4 H9 H19 101.960(4) 1_555 1_555 ?
C4 H9 H19 107.221(4) 1_555 1_655 ?
C4 H9 H20 149.776(6) 1_555 1_655 ?
H5 H9 C5 51.637(2) 1_555 1_555 ?
H5 H9 H7 57.397(2) 1_555 1_555 ?
H5 H9 C6 86.604(4) 1_555 1_555 ?
H5 H9 H10 86.945(3) 1_555 1_555 ?
H5 H9 H11 116.996(4) 1_555 1_555 ?
H5 H9 H16 67.136(2) 1_555 1_655 ?
H5 H9 H19 98.370(3) 1_555 1_555 ?
H5 H9 H19 94.131(3) 1_555 1_655 ?
H5 H9 H20 129.377(5) 1_555 1_655 ?
C5 H9 H10 65.701(2) 1_555 1_555 ?
C5 H9 H11 65.702(2) 1_555 1_555 ?
C5 H9 H16 115.754(4) 1_555 1_655 ?
C5 H9 H19 87.757(3) 1_555 1_555 ?
C5 H9 H19 137.585(5) 1_555 1_655 ?
C5 H9 H20 165.196(6) 1_555 1_655 ?
H7 H9 C6 57.721(3) 1_555 1_555 ?
H7 H9 H10 87.215(3) 1_555 1_555 ?
H7 H9 H11 68.137(3) 1_555 1_555 ?
H7 H9 H16 107.885(3) 1_555 1_655 ?
H7 H9 H19 64.852(2) 1_555 1_555 ?
H7 H9 H19 151.528(5) 1_555 1_655 ?
H7 H9 H20 142.152(5) 1_555 1_655 ?
C6 H9 H16 153.281(5) 1_555 1_655 ?
C6 H9 H19 106.491(4) 1_555 1_555 ?
C6 H9 H19 126.809(5) 1_555 1_655 ?
C6 H9 H20 143.496(6) 1_555 1_655 ?
H10 H9 H11 60.0174(19) 1_555 1_555 ?
H10 H9 H16 132.880(4) 1_555 1_655 ?
H10 H9 H19 141.336(5) 1_555 1_555 ?
H10 H9 H19 91.596(3) 1_555 1_655 ?
H10 H9 H20 127.344(4) 1_555 1_655 ?
H11 H9 H16 167.028(5) 1_555 1_655 ?
H11 H9 H19 84.057(3) 1_555 1_555 ?
H11 H9 H19 134.269(4) 1_555 1_655 ?
H11 H9 H20 112.715(4) 1_555 1_655 ?
H16 H9 H19 83.138(2) 1_655 1_555 ?
H16 H9 H19 54.2799(19) 1_655 1_655 ?
H16 H9 H20 62.262(2) 1_655 1_655 ?
H19 H9 H19 125.813(4) 1_555 1_655 ?
H19 H9 H20 77.454(3) 1_555 1_655 ?
H19 H9 H20 54.8193(20) 1_655 1_655 ?
C4 H10 H7 76.541(2) 1_555 1_655 ?
C4 H10 H8 46.326(2) 1_555 1_555 ?
C4 H10 C6 66.230(3) 1_555 1_555 ?
C4 H10 H9 71.431(3) 1_555 1_555 ?
C4 H10 H11 97.098(4) 1_555 1_555 ?
C4 H10 H17 80.864(3) 1_555 1_645 ?
C4 H10 H21 137.493(5) 1_555 1_645 ?
C4 H10 H22 173.092(6) 1_555 2_656 ?
H6 H10 C5 50.233(2) 1_555 1_555 ?
H6 H10 H7 61.807(2) 1_555 1_655 ?
H6 H10 H8 55.955(2) 1_555 1_555 ?
H6 H10 C6 86.069(4) 1_555 1_555 ?
H6 H10 H9 87.763(3) 1_555 1_555 ?
H6 H10 H11 115.765(4) 1_555 1_555 ?
H6 H10 H17 66.746(2) 1_555 1_645 ?
H6 H10 H21 127.156(5) 1_555 1_645 ?
H6 H10 H22 159.043(6) 1_555 2_656 ?
C5 H10 H7 109.763(3) 1_555 1_655 ?
C5 H10 H9 65.693(2) 1_555 1_555 ?
C5 H10 H11 65.689(2) 1_555 1_555 ?
C5 H10 H17 87.389(3) 1_555 1_645 ?
C5 H10 H21 121.436(4) 1_555 1_645 ?
C5 H10 H22 150.532(5) 1_555 2_656 ?
H7 H10 H8 117.134(4) 1_655 1_555 ?
H7 H10 C6 127.200(5) 1_655 1_555 ?
H7 H10 H9 98.754(3) 1_655 1_555 ?
H7 H10 H11 158.581(5) 1_655 1_555 ?
H7 H10 H17 80.903(2) 1_655 1_645 ?
H7 H10 H21 111.254(4) 1_655 1_645 ?
H7 H10 H22 98.990(4) 1_655 2_656 ?
H8 H10 C6 57.553(3) 1_555 1_555 ?
H8 H10 H9 87.252(3) 1_555 1_555 ?
H8 H10 H11 67.638(3) 1_555 1_555 ?
H8 H10 H17 68.210(2) 1_555 1_645 ?
H8 H10 H21 99.192(4) 1_555 1_645 ?
H8 H10 H22 140.038(5) 1_555 2_656 ?
C6 H10 H17 125.528(5) 1_555 1_645 ?
C6 H10 H21 121.529(5) 1_555 1_645 ?
C6 H10 H22 113.760(5) 1_555 2_656 ?
H9 H10 H11 59.9769(19) 1_555 1_555 ?
H9 H10 H17 151.457(5) 1_555 1_645 ?
H9 H10 H21 141.555(5) 1_555 1_645 ?
H9 H10 H22 104.422(4) 1_555 2_656 ?
H11 H10 H17 118.707(4) 1_555 1_645 ?
H11 H10 H21 87.400(3) 1_555 1_645 ?
H11 H10 H22 85.187(3) 1_555 2_656 ?
H17 H10 H21 60.546(2) 1_645 1_645 ?
H17 H10 H22 103.805(4) 1_645 2_656 ?
H21 H10 H22 48.932(2) 1_645 2_656 ?
C5 H11 H9 65.704(2) 1_555 1_555 ?
C5 H11 H10 65.698(2) 1_555 1_555 ?
C5 H11 H20 157.011(6) 1_555 2_556 ?
C5 H11 H22 119.095(4) 1_555 2_556 ?
H7 H11 C6 58.194(3) 1_555 1_555 ?
H7 H11 H9 68.730(2) 1_555 1_555 ?
H7 H11 H10 87.519(3) 1_555 1_555 ?
H7 H11 H20 138.335(5) 1_555 2_556 ?
H7 H11 H22 100.889(4) 1_555 2_556 ?
H8 H11 C6 59.093(3) 1_555 1_555 ?
H8 H11 H9 88.281(3) 1_555 1_555 ?
H8 H11 H10 69.586(2) 1_555 1_555 ?
H8 H11 H20 139.168(5) 1_555 2_556 ?
H8 H11 H22 107.323(4) 1_555 2_556 ?
C6 H11 H20 160.695(6) 1_555 2_556 ?
C6 H11 H22 158.787(6) 1_555 2_556 ?
H9 H11 H10 60.0057(19) 1_555 1_555 ?
H9 H11 H20 131.331(5) 1_555 2_556 ?
H9 H11 H22 138.757(5) 1_555 2_556 ?
H10 H11 H20 133.681(5) 1_555 2_556 ?
H10 H11 H22 161.175(5) 1_555 2_556 ?
Pb1 C7 O3 61.892(3) 1_555 1_555 ?
Pb1 C7 O4 60.426(3) 1_555 1_555 ?
Pb1 C7 C8 171.333(6) 1_555 1_555 ?
Pb1 C7 H12 145.293(5) 1_555 1_555 ?
Pb1 C7 H13 159.817(5) 1_555 1_555 ?
Pb1 C7 C9 146.695(5) 1_555 1_555 ?
Pb1 C7 H14 128.090(5) 1_555 1_555 ?
Pb1 C7 H15 137.000(5) 1_555 1_555 ?
O3 C7 O4 121.837(4) 1_555 1_555 ?
O3 C7 C8 119.501(5) 1_555 1_555 ?
O3 C7 H12 107.438(4) 1_555 1_555 ?
O3 C7 H13 100.561(4) 1_555 1_555 ?
O3 C7 C9 151.411(6) 1_555 1_555 ?
O3 C7 H14 164.084(7) 1_555 1_555 ?
O3 C7 H15 149.951(6) 1_555 1_555 ?
O4 C7 C8 118.639(4) 1_555 1_555 ?
O4 C7 H12 123.891(4) 1_555 1_555 ?
O4 C7 H13 134.007(4) 1_555 1_555 ?
O4 C7 C9 86.492(4) 1_555 1_555 ?
O4 C7 H14 70.902(3) 1_555 1_555 ?
O4 C7 H15 79.146(4) 1_555 1_555 ?
C8 C7 H14 48.498(2) 1_555 1_555 ?
C8 C7 H15 46.326(2) 1_555 1_555 ?
H12 C7 H13 45.6439(18) 1_555 1_555 ?
H12 C7 C9 50.961(2) 1_555 1_555 ?
H12 C7 H14 56.998(2) 1_555 1_555 ?
H12 C7 H15 69.426(3) 1_555 1_555 ?
H13 C7 C9 51.383(2) 1_555 1_555 ?
H13 C7 H14 71.390(2) 1_555 1_555 ?
H13 C7 H15 54.911(2) 1_555 1_555 ?
O3 C8 O4 53.419(2) 1_555 1_555 ?
O3 C8 H12 96.730(5) 1_555 1_555 ?
O3 C8 H13 90.511(4) 1_555 1_555 ?
O3 C8 C9 140.827(6) 1_555 1_555 ?
O3 C8 H14 123.740(5) 1_555 1_555 ?
O3 C8 H15 122.546(5) 1_555 1_555 ?
O3 C8 C10 174.103(6) 1_555 1_555 ?
O3 C8 H16 159.767(6) 1_555 1_555 ?
O3 C8 H17 163.499(6) 1_555 1_555 ?
O4 C8 H12 114.227(5) 1_555 1_555 ?
O4 C8 H13 124.984(5) 1_555 1_555 ?
O4 C8 C9 88.296(3) 1_555 1_555 ?
O4 C8 H14 71.606(3) 1_555 1_555 ?
O4 C8 H15 78.958(3) 1_555 1_555 ?
O4 C8 C10 121.469(4) 1_555 1_555 ?
O4 C8 H16 135.054(5) 1_555 1_555 ?
O4 C8 H17 127.794(5) 1_555 1_555 ?
C7 C8 H12 107.582(4) 1_555 1_555 ?
C7 C8 H13 108.704(4) 1_555 1_555 ?
C7 C8 C9 114.581(4) 1_555 1_555 ?
C7 C8 H14 97.799(4) 1_555 1_555 ?
C7 C8 H15 100.933(4) 1_555 1_555 ?
C7 C8 C10 148.045(6) 1_555 1_555 ?
C7 C8 H16 156.793(6) 1_555 1_555 ?
C7 C8 H17 151.849(6) 1_555 1_555 ?
H12 C8 H13 109.494(3) 1_555 1_555 ?
H12 C8 C9 107.936(4) 1_555 1_555 ?
H12 C8 H14 95.140(4) 1_555 1_555 ?
H12 C8 H15 134.620(5) 1_555 1_555 ?
H12 C8 C10 88.179(4) 1_555 1_555 ?
H12 C8 H16 94.241(5) 1_555 1_555 ?
H12 C8 H17 67.352(4) 1_555 1_555 ?
H13 C8 C9 108.467(4) 1_555 1_555 ?
H13 C8 H14 135.362(5) 1_555 1_555 ?
H13 C8 H15 93.253(4) 1_555 1_555 ?
H13 C8 C10 90.924(5) 1_555 1_555 ?
H13 C8 H16 69.771(4) 1_555 1_555 ?
H13 C8 H17 98.765(5) 1_555 1_555 ?
C9 C8 H16 48.750(2) 1_555 1_555 ?
C9 C8 H17 48.052(2) 1_555 1_555 ?
H14 C8 H15 45.7594(19) 1_555 1_555 ?
H14 C8 C10 52.233(2) 1_555 1_555 ?
H14 C8 H16 71.856(2) 1_555 1_555 ?
H14 C8 H17 56.694(2) 1_555 1_555 ?
H15 C8 C10 51.652(2) 1_555 1_555 ?
H15 C8 H16 56.783(2) 1_555 1_555 ?
H15 C8 H17 70.794(3) 1_555 1_555 ?
O3 H12 H2 76.097(3) 1_555 1_465 ?
O3 H12 H4 101.716(3) 1_555 1_465 ?
O3 H12 H6 137.269(5) 1_555 1_465 ?
O3 H12 C8 62.337(4) 1_555 1_555 ?
O3 H12 H13 69.474(3) 1_555 1_555 ?
O3 H12 C9 102.344(4) 1_555 1_555 ?
O3 H12 H14 102.441(4) 1_555 1_555 ?
O3 H12 H15 90.328(3) 1_555 1_555 ?
O3 H12 C10 133.025(5) 1_555 1_555 ?
O3 H12 H17 153.821(6) 1_555 1_555 ?
H2 H12 H4 51.3010(19) 1_465 1_465 ?
H2 H12 H6 61.315(2) 1_465 1_465 ?
H2 H12 C7 96.912(3) 1_465 1_555 ?
H2 H12 C8 138.101(6) 1_465 1_555 ?
H2 H12 H13 124.814(4) 1_465 1_555 ?
H2 H12 C9 163.900(6) 1_465 1_555 ?
H2 H12 H14 139.424(5) 1_465 1_555 ?
H2 H12 H15 163.785(5) 1_465 1_555 ?
H2 H12 C10 150.860(5) 1_465 1_555 ?
H2 H12 H17 129.968(5) 1_465 1_555 ?
H4 H12 H6 54.5036(19) 1_465 1_465 ?
H4 H12 C7 127.572(4) 1_465 1_555 ?
H4 H12 C8 130.438(5) 1_465 1_555 ?
H4 H12 H13 95.257(3) 1_465 1_555 ?
H4 H12 C9 142.956(5) 1_465 1_555 ?
H4 H12 H14 155.642(5) 1_465 1_555 ?
H4 H12 H15 142.394(5) 1_465 1_555 ?
H4 H12 C10 111.003(4) 1_465 1_555 ?
H4 H12 H17 98.551(4) 1_465 1_555 ?
H6 H12 C7 151.528(5) 1_465 1_555 ?
H6 H12 C8 160.385(6) 1_465 1_555 ?
H6 H12 H13 138.579(4) 1_465 1_555 ?
H6 H12 C9 117.471(4) 1_465 1_555 ?
H6 H12 H14 107.398(3) 1_465 1_555 ?
H6 H12 H15 130.938(4) 1_465 1_555 ?
H6 H12 C10 89.654(3) 1_465 1_555 ?
H6 H12 H17 68.657(2) 1_465 1_555 ?
C7 H12 C8 45.600(2) 1_555 1_555 ?
C7 H12 H13 68.104(2) 1_555 1_555 ?
C7 H12 C9 78.033(3) 1_555 1_555 ?
C7 H12 H14 76.417(3) 1_555 1_555 ?
C7 H12 H15 67.722(3) 1_555 1_555 ?
C7 H12 C10 111.338(4) 1_555 1_555 ?
C7 H12 H17 130.073(5) 1_555 1_555 ?
C8 H12 C9 45.284(2) 1_555 1_555 ?
C8 H12 H14 60.764(3) 1_555 1_555 ?
C8 H12 C10 70.795(4) 1_555 1_555 ?
C8 H12 H17 91.844(5) 1_555 1_555 ?
H13 H12 C9 67.809(2) 1_555 1_555 ?
H13 H12 H14 90.295(3) 1_555 1_555 ?
H13 H12 H15 55.696(2) 1_555 1_555 ?
H13 H12 C10 74.694(3) 1_555 1_555 ?
H13 H12 H17 92.415(4) 1_555 1_555 ?
C9 H12 H17 52.121(2) 1_555 1_555 ?
H14 H12 C10 47.933(2) 1_555 1_555 ?
H14 H12 H17 57.450(2) 1_555 1_555 ?
H15 H12 H17 63.566(2) 1_555 1_555 ?
O3 H13 O4 84.836(3) 1_555 1_455 ?
O3 H13 H1 71.915(2) 1_555 1_455 ?
O3 H13 H5 125.595(4) 1_555 1_455 ?
O3 H13 C8 67.176(4) 1_555 1_555 ?
O3 H13 H12 75.446(3) 1_555 1_555 ?
O3 H13 C9 104.697(4) 1_555 1_555 ?
O3 H13 H14 138.488(5) 1_555 1_455 ?
O3 H13 H14 92.343(3) 1_555 1_555 ?
O3 H13 H15 104.669(4) 1_555 1_555 ?
O3 H13 C10 134.826(5) 1_555 1_555 ?
O3 H13 H16 155.757(6) 1_555 1_555 ?
O4 H13 H1 68.244(2) 1_455 1_455 ?
O4 H13 H5 89.272(3) 1_455 1_455 ?
O4 H13 C7 112.709(3) 1_455 1_555 ?
O4 H13 C8 141.092(5) 1_455 1_555 ?
O4 H13 H12 114.068(4) 1_455 1_555 ?
O4 H13 C9 169.972(5) 1_455 1_555 ?
O4 H13 H14 59.675(2) 1_455 1_455 ?
O4 H13 H14 169.770(5) 1_455 1_555 ?
O4 H13 H15 156.062(5) 1_455 1_555 ?
O4 H13 C10 136.593(5) 1_455 1_555 ?
O4 H13 H16 118.331(4) 1_455 1_555 ?
H1 H13 H5 55.942(2) 1_455 1_455 ?
H1 H13 C7 82.222(3) 1_455 1_555 ?
H1 H13 C8 122.659(6) 1_455 1_555 ?
H1 H13 H12 146.946(5) 1_455 1_555 ?
H1 H13 C9 117.284(4) 1_455 1_555 ?
H1 H13 H14 109.109(4) 1_455 1_455 ?
H1 H13 H14 120.197(4) 1_455 1_555 ?
H1 H13 H15 93.482(3) 1_455 1_555 ?
H1 H13 C10 131.656(5) 1_455 1_555 ?
H1 H13 H16 121.385(5) 1_455 1_555 ?
H5 H13 C7 121.660(4) 1_455 1_555 ?
H5 H13 C8 128.749(5) 1_455 1_555 ?
H5 H13 H12 151.220(5) 1_455 1_555 ?
H5 H13 C9 87.634(3) 1_455 1_555 ?
H5 H13 H14 78.128(2) 1_455 1_455 ?
H5 H13 H14 100.321(3) 1_455 1_555 ?
H5 H13 H15 67.239(2) 1_455 1_555 ?
H5 H13 C10 80.295(3) 1_455 1_555 ?
H5 H13 H16 65.697(2) 1_455 1_555 ?
C7 H13 H12 66.252(2) 1_555 1_555 ?
C7 H13 C9 76.940(3) 1_555 1_555 ?
C7 H13 H14 159.798(5) 1_555 1_455 ?
C7 H13 H14 65.176(2) 1_555 1_555 ?
C7 H13 H15 78.251(3) 1_555 1_555 ?
C7 H13 C10 108.528(4) 1_555 1_555 ?
C7 H13 H16 128.634(5) 1_555 1_555 ?
C8 H13 H14 128.191(5) 1_555 1_455 ?
C8 H13 H15 61.641(3) 1_555 1_555 ?
C8 H13 C10 67.994(4) 1_555 1_555 ?
C8 H13 H16 89.006(4) 1_555 1_555 ?
H12 H13 C9 66.429(2) 1_555 1_555 ?
H12 H13 H14 98.656(3) 1_555 1_455 ?
H12 H13 H14 55.716(2) 1_555 1_555 ?
H12 H13 H15 89.731(3) 1_555 1_555 ?
H12 H13 C10 71.192(3) 1_555 1_555 ?
H12 H13 H16 87.650(3) 1_555 1_555 ?
C9 H13 H14 110.327(3) 1_555 1_455 ?
C9 H13 H16 51.822(2) 1_555 1_555 ?
H14 H13 H14 118.593(4) 1_455 1_555 ?
H14 H13 H15 116.487(4) 1_455 1_555 ?
H14 H13 C10 76.933(3) 1_455 1_555 ?
H14 H13 H16 60.372(2) 1_455 1_555 ?
H14 H13 H16 63.580(2) 1_555 1_555 ?
H15 H13 C10 46.818(2) 1_555 1_555 ?
H15 H13 H16 57.236(2) 1_555 1_555 ?
O4 C9 C8 58.375(2) 1_555 1_555 ?
O4 C9 H12 72.166(3) 1_555 1_555 ?
O4 C9 H13 76.278(3) 1_555 1_555 ?
O4 C9 H14 69.736(4) 1_555 1_555 ?
O4 C9 H15 82.388(4) 1_555 1_555 ?
O4 C9 C10 168.623(6) 1_555 1_555 ?
O4 C9 H16 152.399(5) 1_555 1_555 ?
O4 C9 H17 142.422(5) 1_555 1_555 ?
O4 C9 C11 154.456(6) 1_555 1_555 ?
O4 C9 H18 136.082(5) 1_555 1_555 ?
O4 C9 H19 142.502(5) 1_555 1_555 ?
C7 C9 H12 51.007(2) 1_555 1_555 ?
C7 C9 H13 51.677(2) 1_555 1_555 ?
C7 C9 H14 88.691(4) 1_555 1_555 ?
C7 C9 H15 91.987(5) 1_555 1_555 ?
C7 C9 C10 145.642(6) 1_555 1_555 ?
C7 C9 H16 128.114(5) 1_555 1_555 ?
C7 C9 H17 126.805(5) 1_555 1_555 ?
C7 C9 C11 178.130(6) 1_555 1_555 ?
C7 C9 H18 157.843(6) 1_555 1_555 ?
C7 C9 H19 160.950(6) 1_555 1_555 ?
C8 C9 H14 108.715(4) 1_555 1_555 ?
C8 C9 H15 108.239(4) 1_555 1_555 ?
C8 C9 C10 112.948(4) 1_555 1_555 ?
C8 C9 H16 97.588(4) 1_555 1_555 ?
C8 C9 H17 98.263(4) 1_555 1_555 ?
C8 C9 C11 146.546(6) 1_555 1_555 ?
C8 C9 H18 153.288(6) 1_555 1_555 ?
C8 C9 H19 153.133(6) 1_555 1_555 ?
H12 C9 H13 45.7615(19) 1_555 1_555 ?
H12 C9 H14 95.936(4) 1_555 1_555 ?
H12 C9 H15 134.957(5) 1_555 1_555 ?
H12 C9 C10 96.926(4) 1_555 1_555 ?
H12 C9 H16 92.136(3) 1_555 1_555 ?
H12 C9 H17 75.874(3) 1_555 1_555 ?
H12 C9 C11 127.555(5) 1_555 1_555 ?
H12 C9 H18 127.084(5) 1_555 1_555 ?
H12 C9 H19 145.292(5) 1_555 1_555 ?
H13 C9 H14 135.666(5) 1_555 1_555 ?
H13 C9 H15 92.890(4) 1_555 1_555 ?
H13 C9 C10 98.615(4) 1_555 1_555 ?
H13 C9 H16 76.562(3) 1_555 1_555 ?
H13 C9 H17 95.177(4) 1_555 1_555 ?
H13 C9 C11 128.620(5) 1_555 1_555 ?
H13 C9 H18 147.087(5) 1_555 1_555 ?
H13 C9 H19 127.130(5) 1_555 1_555 ?
H14 C9 H15 109.479(3) 1_555 1_555 ?
H14 C9 C10 109.189(4) 1_555 1_555 ?
H14 C9 H16 135.981(5) 1_555 1_555 ?
H14 C9 H17 94.815(4) 1_555 1_555 ?
H14 C9 C11 90.333(4) 1_555 1_555 ?
H14 C9 H18 69.231(4) 1_555 1_555 ?
H14 C9 H19 96.921(5) 1_555 1_555 ?
H15 C9 C10 108.224(4) 1_555 1_555 ?
H15 C9 H16 94.170(4) 1_555 1_555 ?
H15 C9 H17 135.030(5) 1_555 1_555 ?
H15 C9 C11 89.842(5) 1_555 1_555 ?
H15 C9 H18 97.035(5) 1_555 1_555 ?
H15 C9 H19 68.973(4) 1_555 1_555 ?
C10 C9 H18 48.482(2) 1_555 1_555 ?
C10 C9 H19 48.374(2) 1_555 1_555 ?
H16 C9 H17 45.7650(18) 1_555 1_555 ?
H16 C9 C11 52.077(2) 1_555 1_555 ?
H16 C9 H18 71.487(2) 1_555 1_555 ?
H16 C9 H19 56.997(2) 1_555 1_555 ?
H17 C9 C11 51.701(2) 1_555 1_555 ?
H17 C9 H18 56.399(2) 1_555 1_555 ?
H17 C9 H19 71.026(3) 1_555 1_555 ?
O4 H14 H8 121.862(5) 1_555 1_565 ?
O4 H14 C8 59.501(2) 1_555 1_555 ?
O4 H14 H12 71.272(2) 1_555 1_555 ?
O4 H14 H13 67.495(2) 1_555 1_555 ?
O4 H14 H13 51.975(2) 1_555 1_655 ?
O4 H14 C9 89.384(4) 1_555 1_555 ?
O4 H14 H15 80.263(3) 1_555 1_555 ?
O4 H14 C10 132.252(5) 1_555 1_555 ?
O4 H14 H16 118.771(4) 1_555 1_555 ?
O4 H14 H16 105.978(4) 1_555 1_655 ?
O4 H14 H17 134.774(5) 1_555 1_555 ?
O4 H14 C11 152.755(5) 1_555 1_555 ?
O4 H14 H18 163.962(6) 1_555 1_555 ?
H8 H14 C7 122.731(5) 1_565 1_555 ?
H8 H14 C8 118.757(4) 1_565 1_555 ?
H8 H14 H12 94.671(3) 1_565 1_555 ?
H8 H14 H13 126.376(4) 1_565 1_555 ?
H8 H14 H13 96.235(3) 1_565 1_655 ?
H8 H14 C9 132.070(5) 1_565 1_555 ?
H8 H14 H15 157.453(5) 1_565 1_555 ?
H8 H14 C10 92.900(3) 1_565 1_555 ?
H8 H14 H16 105.536(3) 1_565 1_555 ?
H8 H14 H16 76.705(2) 1_565 1_655 ?
H8 H14 H17 72.347(2) 1_565 1_555 ?
H8 H14 C11 85.336(3) 1_565 1_555 ?
H8 H14 H18 69.507(2) 1_565 1_555 ?
C7 H14 H12 46.585(2) 1_555 1_555 ?
C7 H14 H13 77.808(3) 1_555 1_655 ?
C7 H14 C9 70.111(4) 1_555 1_555 ?
C7 H14 H15 74.712(3) 1_555 1_555 ?
C7 H14 C10 108.791(4) 1_555 1_555 ?
C7 H14 H16 96.547(3) 1_555 1_555 ?
C7 H14 H16 131.949(5) 1_555 1_655 ?
C7 H14 H17 108.751(4) 1_555 1_555 ?
C7 H14 C11 138.609(5) 1_555 1_555 ?
C7 H14 H18 159.636(6) 1_555 1_555 ?
C8 H14 H13 111.451(3) 1_555 1_655 ?
C8 H14 H15 66.497(2) 1_555 1_555 ?
C8 H14 C10 75.830(3) 1_555 1_555 ?
C8 H14 H16 64.837(2) 1_555 1_555 ?
C8 H14 H16 162.341(5) 1_555 1_655 ?
C8 H14 H17 75.869(3) 1_555 1_555 ?
C8 H14 C11 108.203(4) 1_555 1_555 ?
C8 H14 H18 127.612(5) 1_555 1_555 ?
H12 H14 H13 118.515(4) 1_555 1_655 ?
H12 H14 C9 59.421(3) 1_555 1_555 ?
H12 H14 H15 88.380(3) 1_555 1_555 ?
H12 H14 C10 74.512(3) 1_555 1_555 ?
H12 H14 H16 68.274(2) 1_555 1_555 ?
H12 H14 H16 168.004(5) 1_555 1_655 ?
H12 H14 H17 64.569(2) 1_555 1_555 ?
H12 H14 C11 107.773(4) 1_555 1_555 ?
H12 H14 H18 121.386(5) 1_555 1_555 ?
H13 H14 H13 118.593(4) 1_555 1_655 ?
H13 H14 H15 54.444(2) 1_555 1_555 ?
H13 H14 C10 65.450(2) 1_555 1_555 ?
H13 H14 H16 53.1769(20) 1_555 1_555 ?
H13 H14 H16 156.508(5) 1_555 1_655 ?
H13 H14 H17 70.581(3) 1_555 1_555 ?
H13 H14 C11 96.113(4) 1_555 1_555 ?
H13 H14 H18 116.542(4) 1_555 1_555 ?
H13 H14 C9 131.079(5) 1_655 1_555 ?
H13 H14 H15 101.908(3) 1_655 1_555 ?
H13 H14 C10 163.238(5) 1_655 1_555 ?
H13 H14 H16 156.791(4) 1_655 1_555 ?
H13 H14 H16 55.353(2) 1_655 1_655 ?
H13 H14 H17 168.554(5) 1_655 1_555 ?
H13 H14 C11 133.315(4) 1_655 1_555 ?
H13 H14 H18 119.105(4) 1_655 1_555 ?
C9 H14 H16 132.574(5) 1_555 1_655 ?
C9 H14 H17 60.338(3) 1_555 1_555 ?
C9 H14 C11 68.528(4) 1_555 1_555 ?
C9 H14 H18 89.612(4) 1_555 1_555 ?
H15 H14 C10 66.368(2) 1_555 1_555 ?
H15 H14 H16 55.070(2) 1_555 1_555 ?
H15 H14 H16 102.796(4) 1_555 1_655 ?
H15 H14 H17 89.028(3) 1_555 1_555 ?
H15 H14 C11 72.497(3) 1_555 1_555 ?
H15 H14 H18 89.839(4) 1_555 1_555 ?
C10 H14 H16 113.786(3) 1_555 1_655 ?
C10 H14 H18 51.782(2) 1_555 1_555 ?
H16 H14 H16 121.766(4) 1_555 1_655 ?
H16 H14 H18 63.373(2) 1_555 1_555 ?
H16 H14 H17 119.245(4) 1_655 1_555 ?
H16 H14 C11 80.144(3) 1_655 1_555 ?
H16 H14 H18 63.757(2) 1_655 1_555 ?
H17 H14 C11 46.8652(20) 1_555 1_555 ?
H17 H14 H18 56.823(2) 1_555 1_555 ?
O4 H15 H3 66.828(2) 1_555 1_555 ?
O4 H15 H5 112.943(4) 1_555 1_455 ?
O4 H15 H7 119.091(4) 1_555 1_555 ?
O4 H15 C8 55.484(2) 1_555 1_555 ?
O4 H15 H12 61.979(2) 1_555 1_555 ?
O4 H15 H13 71.795(2) 1_555 1_555 ?
O4 H15 C9 77.634(4) 1_555 1_555 ?
O4 H15 H14 65.675(3) 1_555 1_555 ?
O4 H15 C10 122.568(5) 1_555 1_555 ?
O4 H15 H16 131.211(4) 1_555 1_555 ?
O4 H15 H17 108.437(4) 1_555 1_555 ?
O4 H15 C11 139.161(5) 1_555 1_555 ?
O4 H15 H19 152.656(5) 1_555 1_555 ?
H3 H15 H5 77.201(2) 1_555 1_455 ?
H3 H15 H7 57.642(2) 1_555 1_555 ?
H3 H15 C7 77.463(3) 1_555 1_555 ?
H3 H15 C8 105.786(3) 1_555 1_555 ?
H3 H15 H12 118.976(4) 1_555 1_555 ?
H3 H15 H13 99.581(3) 1_555 1_555 ?
H3 H15 C9 143.999(6) 1_555 1_555 ?
H3 H15 H14 124.472(4) 1_555 1_555 ?
H3 H15 C10 167.460(5) 1_555 1_555 ?
H3 H15 H16 143.131(5) 1_555 1_555 ?
H3 H15 H17 171.125(5) 1_555 1_555 ?
H3 H15 C11 144.731(5) 1_555 1_555 ?
H3 H15 H19 124.393(5) 1_555 1_555 ?
H5 H15 H7 78.236(2) 1_455 1_555 ?
H5 H15 C7 95.168(3) 1_455 1_555 ?
H5 H15 C8 85.727(3) 1_455 1_555 ?
H5 H15 H12 93.888(3) 1_455 1_555 ?
H5 H15 H13 60.667(2) 1_455 1_555 ?
H5 H15 C9 113.400(5) 1_455 1_555 ?
H5 H15 H14 148.832(5) 1_455 1_555 ?
H5 H15 C10 90.882(3) 1_455 1_555 ?
H5 H15 H16 66.162(2) 1_455 1_555 ?
H5 H15 H17 98.646(3) 1_455 1_555 ?
H5 H15 C11 102.011(4) 1_455 1_555 ?
H5 H15 H19 94.330(3) 1_455 1_555 ?
H7 H15 C7 135.047(5) 1_555 1_555 ?
H7 H15 C8 159.005(5) 1_555 1_555 ?
H7 H15 H12 171.870(5) 1_555 1_555 ?
H7 H15 H13 137.299(5) 1_555 1_555 ?
H7 H15 C9 155.410(6) 1_555 1_555 ?
H7 H15 H14 131.154(4) 1_555 1_555 ?
H7 H15 C10 116.534(4) 1_555 1_555 ?
H7 H15 H16 108.628(3) 1_555 1_555 ?
H7 H15 H17 129.646(4) 1_555 1_555 ?
H7 H15 C11 87.412(3) 1_555 1_555 ?
H7 H15 H19 66.789(2) 1_555 1_555 ?
C7 H15 H13 46.838(2) 1_555 1_555 ?
C7 H15 C9 67.596(4) 1_555 1_555 ?
C7 H15 H14 71.568(3) 1_555 1_555 ?
C7 H15 C10 107.902(4) 1_555 1_555 ?
C7 H15 H16 108.855(4) 1_555 1_555 ?
C7 H15 H17 95.266(4) 1_555 1_555 ?
C7 H15 C11 136.911(5) 1_555 1_555 ?
C7 H15 H19 157.712(6) 1_555 1_555 ?
C8 H15 C9 45.014(2) 1_555 1_555 ?
C8 H15 H14 67.743(2) 1_555 1_555 ?
C8 H15 C10 76.784(3) 1_555 1_555 ?
C8 H15 H16 76.355(3) 1_555 1_555 ?
C8 H15 H17 65.840(3) 1_555 1_555 ?
C8 H15 C11 109.329(4) 1_555 1_555 ?
C8 H15 H19 128.582(5) 1_555 1_555 ?
H12 H15 H14 56.968(2) 1_555 1_555 ?
H12 H15 C10 65.088(2) 1_555 1_555 ?
H12 H15 H16 69.337(2) 1_555 1_555 ?
H12 H15 H17 53.022(2) 1_555 1_555 ?
H12 H15 C11 96.293(4) 1_555 1_555 ?
H12 H15 H19 116.362(4) 1_555 1_555 ?
H13 H15 C9 62.457(3) 1_555 1_555 ?
H13 H15 H14 91.487(3) 1_555 1_555 ?
H13 H15 C10 77.462(3) 1_555 1_555 ?
H13 H15 H16 66.444(2) 1_555 1_555 ?
H13 H15 H17 71.596(3) 1_555 1_555 ?
H13 H15 C11 110.791(4) 1_555 1_555 ?
H13 H15 H19 123.912(5) 1_555 1_555 ?
C9 H15 C10 45.061(2) 1_555 1_555 ?
C9 H15 H16 61.486(3) 1_555 1_555 ?
C9 H15 C11 69.316(4) 1_555 1_555 ?
C9 H15 H19 90.124(5) 1_555 1_555 ?
H14 H15 C10 68.001(2) 1_555 1_555 ?
H14 H15 H16 90.967(3) 1_555 1_555 ?
H14 H15 H17 56.363(2) 1_555 1_555 ?
H14 H15 C11 73.488(3) 1_555 1_555 ?
H14 H15 H19 90.133(3) 1_555 1_555 ?
C10 H15 H19 51.799(2) 1_555 1_555 ?
H16 H15 C11 47.518(2) 1_555 1_555 ?
H16 H15 H19 57.472(2) 1_555 1_555 ?
H17 H15 H19 63.348(2) 1_555 1_555 ?
C8 C10 H14 51.937(2) 1_555 1_555 ?
C8 C10 H15 51.565(2) 1_555 1_555 ?
C8 C10 H16 89.876(4) 1_555 1_555 ?
C8 C10 H17 89.859(5) 1_555 1_555 ?
C8 C10 C11 146.421(6) 1_555 1_555 ?
C8 C10 H18 128.251(5) 1_555 1_555 ?
C8 C10 H19 128.026(5) 1_555 1_555 ?
C8 C10 C12 179.219(6) 1_555 1_555 ?
C8 C10 H20 156.479(6) 1_555 1_555 ?
C8 C10 H21 157.737(6) 1_555 1_555 ?
H12 C10 C9 48.804(2) 1_555 1_555 ?
H12 C10 H14 57.555(2) 1_555 1_555 ?
H12 C10 H15 71.256(3) 1_555 1_555 ?
H12 C10 H16 95.791(5) 1_555 1_555 ?
H12 C10 H17 68.868(4) 1_555 1_555 ?
H12 C10 C11 154.007(6) 1_555 1_555 ?
H12 C10 H18 128.023(5) 1_555 1_555 ?
H12 C10 H19 146.600(5) 1_555 1_555 ?
H12 C10 C12 159.686(6) 1_555 1_555 ?
H12 C10 H20 154.677(6) 1_555 1_555 ?
H12 C10 H21 136.711(5) 1_555 1_555 ?
H13 C10 C9 47.990(2) 1_555 1_555 ?
H13 C10 H14 71.104(2) 1_555 1_555 ?
H13 C10 H15 55.720(2) 1_555 1_555 ?
H13 C10 H16 68.821(4) 1_555 1_555 ?
H13 C10 H17 97.840(5) 1_555 1_555 ?
H13 C10 C11 152.298(6) 1_555 1_555 ?
H13 C10 H18 145.975(5) 1_555 1_555 ?
H13 C10 H19 126.371(5) 1_555 1_555 ?
H13 C10 C12 158.372(6) 1_555 1_555 ?
H13 C10 H20 135.397(5) 1_555 1_555 ?
H13 C10 H21 155.493(6) 1_555 1_555 ?
C9 C10 H16 108.857(4) 1_555 1_555 ?
C9 C10 H17 107.867(4) 1_555 1_555 ?
C9 C10 C11 112.932(4) 1_555 1_555 ?
C9 C10 H18 97.995(4) 1_555 1_555 ?
C9 C10 H19 97.805(4) 1_555 1_555 ?
C9 C10 C12 146.325(6) 1_555 1_555 ?
C9 C10 H20 152.264(6) 1_555 1_555 ?
C9 C10 H21 153.778(6) 1_555 1_555 ?
H14 C10 H15 45.6309(18) 1_555 1_555 ?
H14 C10 H16 135.605(5) 1_555 1_555 ?
H14 C10 H17 93.633(4) 1_555 1_555 ?
H14 C10 C11 97.783(4) 1_555 1_555 ?
H14 C10 H18 76.314(3) 1_555 1_555 ?
H14 C10 H19 93.409(3) 1_555 1_555 ?
H14 C10 C12 128.277(5) 1_555 1_555 ?
H14 C10 H20 147.555(5) 1_555 1_555 ?
H14 C10 H21 127.555(5) 1_555 1_555 ?
H15 C10 H16 94.794(4) 1_555 1_555 ?
H15 C10 H17 134.580(5) 1_555 1_555 ?
H15 C10 C11 98.089(4) 1_555 1_555 ?
H15 C10 H18 94.080(3) 1_555 1_555 ?
H15 C10 H19 76.462(3) 1_555 1_555 ?
H15 C10 C12 127.900(5) 1_555 1_555 ?
H15 C10 H20 126.007(5) 1_555 1_555 ?
H15 C10 H21 147.974(6) 1_555 1_555 ?
H16 C10 H17 109.875(3) 1_555 1_555 ?
H16 C10 C11 108.933(4) 1_555 1_555 ?
H16 C10 H18 135.749(5) 1_555 1_555 ?
H16 C10 H19 95.188(4) 1_555 1_555 ?
H16 C10 C12 89.613(5) 1_555 1_555 ?
H16 C10 H20 66.635(4) 1_555 1_555 ?
H16 C10 H21 96.511(5) 1_555 1_555 ?
H17 C10 C11 108.349(4) 1_555 1_555 ?
H17 C10 H18 93.670(4) 1_555 1_555 ?
H17 C10 H19 135.014(5) 1_555 1_555 ?
H17 C10 C12 90.872(5) 1_555 1_555 ?
H17 C10 H20 99.033(5) 1_555 1_555 ?
H17 C10 H21 67.905(4) 1_555 1_555 ?
C11 C10 H20 49.872(2) 1_555 1_555 ?
C11 C10 H21 49.887(2) 1_555 1_555 ?
H18 C10 H19 45.6232(19) 1_555 1_555 ?
H18 C10 C12 51.973(2) 1_555 1_555 ?
H18 C10 H20 73.180(2) 1_555 1_555 ?
H18 C10 H21 57.660(2) 1_555 1_555 ?
H19 C10 C12 51.445(2) 1_555 1_555 ?
H19 C10 H20 56.952(2) 1_555 1_555 ?
H19 C10 H21 72.746(3) 1_555 1_555 ?
H5 H16 H9 58.522(2) 1_455 1_455 ?
H5 H16 C8 73.010(2) 1_455 1_555 ?
H5 H16 H13 57.285(2) 1_455 1_555 ?
H5 H16 C9 81.987(3) 1_455 1_555 ?
H5 H16 H14 76.305(2) 1_455 1_455 ?
H5 H16 H14 95.172(3) 1_455 1_555 ?
H5 H16 H15 63.276(2) 1_455 1_555 ?
H5 H16 C10 123.757(6) 1_455 1_555 ?
H5 H16 H17 145.283(5) 1_455 1_555 ?
H5 H16 C11 120.534(5) 1_455 1_555 ?
H5 H16 H18 104.886(4) 1_455 1_455 ?
H5 H16 H18 124.328(4) 1_455 1_555 ?
H5 H16 H19 96.924(3) 1_455 1_555 ?
H5 H16 C12 133.088(5) 1_455 1_555 ?
H5 H16 H20 118.973(5) 1_455 1_555 ?
H9 H16 C8 129.828(5) 1_455 1_555 ?
H9 H16 H13 115.770(4) 1_455 1_555 ?
H9 H16 C9 120.355(4) 1_455 1_555 ?
H9 H16 H14 98.952(3) 1_455 1_455 ?
H9 H16 H14 125.432(4) 1_455 1_555 ?
H9 H16 H15 96.227(3) 1_455 1_555 ?
H9 H16 C10 128.137(5) 1_455 1_555 ?
H9 H16 H17 151.218(5) 1_455 1_555 ?
H9 H16 C11 87.187(3) 1_455 1_555 ?
H9 H16 H18 74.945(2) 1_455 1_455 ?
H9 H16 H18 100.392(3) 1_455 1_555 ?
H9 H16 H19 68.023(2) 1_455 1_555 ?
H9 H16 C12 78.013(3) 1_455 1_555 ?
H9 H16 H20 60.469(2) 1_455 1_555 ?
C8 H16 H14 80.247(3) 1_555 1_455 ?
C8 H16 H15 46.8619(20) 1_555 1_555 ?
C8 H16 C10 68.944(4) 1_555 1_555 ?
C8 H16 H17 72.717(3) 1_555 1_555 ?
C8 H16 C11 108.506(4) 1_555 1_555 ?
C8 H16 H18 133.958(4) 1_555 1_455 ?
C8 H16 H18 96.156(4) 1_555 1_555 ?
C8 H16 H19 108.790(4) 1_555 1_555 ?
C8 H16 C12 138.251(5) 1_555 1_555 ?
C8 H16 H20 161.742(6) 1_555 1_555 ?
H13 H16 C9 51.616(2) 1_555 1_555 ?
H13 H16 H14 64.275(2) 1_555 1_455 ?
H13 H16 H14 63.243(2) 1_555 1_555 ?
H13 H16 H15 56.320(2) 1_555 1_555 ?
H13 H16 C10 90.141(5) 1_555 1_555 ?
H13 H16 H17 90.622(4) 1_555 1_555 ?
H13 H16 C11 127.641(5) 1_555 1_555 ?
H13 H16 H18 119.901(4) 1_555 1_455 ?
H13 H16 H18 116.406(4) 1_555 1_555 ?
H13 H16 H19 121.653(5) 1_555 1_555 ?
H13 H16 C12 159.387(6) 1_555 1_555 ?
H13 H16 H20 176.198(6) 1_555 1_555 ?
C9 H16 H14 113.910(3) 1_555 1_455 ?
C9 H16 H17 66.343(2) 1_555 1_555 ?
C9 H16 C11 76.043(3) 1_555 1_555 ?
C9 H16 H18 164.087(5) 1_555 1_455 ?
C9 H16 H18 65.235(2) 1_555 1_555 ?
C9 H16 H19 75.565(3) 1_555 1_555 ?
C9 H16 C12 108.721(4) 1_555 1_555 ?
C9 H16 H20 130.073(5) 1_555 1_555 ?
H14 H16 H14 121.766(4) 1_455 1_555 ?
H14 H16 H15 119.413(4) 1_455 1_555 ?
H14 H16 C10 132.880(5) 1_455 1_555 ?
H14 H16 H17 103.067(4) 1_455 1_555 ?
H14 H16 C11 162.376(5) 1_455 1_555 ?
H14 H16 H18 55.632(2) 1_455 1_455 ?
H14 H16 H18 157.331(5) 1_455 1_555 ?
H14 H16 H19 166.908(5) 1_455 1_555 ?
H14 H16 C12 131.369(5) 1_455 1_555 ?
H14 H16 H20 114.967(4) 1_455 1_555 ?
H14 H16 H17 54.973(2) 1_555 1_555 ?
H14 H16 C11 65.199(2) 1_555 1_555 ?
H14 H16 H18 157.497(4) 1_555 1_455 ?
H14 H16 H18 53.1703(20) 1_555 1_555 ?
H14 H16 H19 69.503(2) 1_555 1_555 ?
H14 H16 C12 96.442(3) 1_555 1_555 ?
H14 H16 H20 118.992(4) 1_555 1_555 ?
H15 H16 C10 60.485(3) 1_555 1_555 ?
H15 H16 H17 88.936(3) 1_555 1_555 ?
H15 H16 C11 75.885(3) 1_555 1_555 ?
H15 H16 H18 168.049(5) 1_555 1_455 ?
H15 H16 H18 69.982(3) 1_555 1_555 ?
H15 H16 H19 65.338(2) 1_555 1_555 ?
H15 H16 C12 109.107(4) 1_555 1_555 ?
H15 H16 H20 123.469(4) 1_555 1_555 ?
C10 H16 H18 131.346(5) 1_555 1_455 ?
C10 H16 H19 60.189(3) 1_555 1_555 ?
C10 H16 C12 69.311(4) 1_555 1_555 ?
C10 H16 H20 92.841(4) 1_555 1_555 ?
H17 H16 C11 66.596(2) 1_555 1_555 ?
H17 H16 H18 102.686(3) 1_555 1_455 ?
H17 H16 H18 54.943(2) 1_555 1_555 ?
H17 H16 H19 88.906(3) 1_555 1_555 ?
H17 H16 C12 73.558(3) 1_555 1_555 ?
H17 H16 H20 93.173(4) 1_555 1_555 ?
C11 H16 H18 111.106(3) 1_555 1_455 ?
C11 H16 H20 54.098(2) 1_555 1_555 ?
H18 H16 H18 119.021(4) 1_455 1_555 ?
H18 H16 H19 116.997(4) 1_455 1_555 ?
H18 H16 C12 77.351(3) 1_455 1_555 ?
H18 H16 H20 59.415(2) 1_455 1_555 ?
H18 H16 H20 65.862(2) 1_555 1_555 ?
H19 H16 C12 46.832(2) 1_555 1_555 ?
H19 H16 H20 58.245(2) 1_555 1_555 ?
H6 H17 H8 50.9780(19) 1_465 1_465 ?
H6 H17 H10 59.348(2) 1_465 1_465 ?
H6 H17 C8 74.851(3) 1_465 1_555 ?
H6 H17 H12 54.059(2) 1_465 1_555 ?
H6 H17 C9 103.471(3) 1_465 1_555 ?
H6 H17 H14 96.976(3) 1_465 1_555 ?
H6 H17 H15 116.535(4) 1_465 1_555 ?
H6 H17 C10 143.755(6) 1_465 1_555 ?
H6 H17 H16 127.205(4) 1_465 1_555 ?
H6 H17 C11 164.322(5) 1_465 1_555 ?
H6 H17 H18 139.546(5) 1_465 1_555 ?
H6 H17 H19 167.303(5) 1_465 1_555 ?
H6 H17 C12 147.002(5) 1_465 1_555 ?
H6 H17 H21 123.735(5) 1_465 1_555 ?
H8 H17 H10 56.2911(20) 1_465 1_465 ?
H8 H17 C8 96.226(3) 1_465 1_555 ?
H8 H17 H12 82.392(3) 1_465 1_555 ?
H8 H17 C9 128.700(4) 1_465 1_555 ?
H8 H17 H14 140.153(4) 1_465 1_555 ?
H8 H17 H15 131.797(4) 1_465 1_555 ?
H8 H17 C10 127.637(5) 1_465 1_555 ?
H8 H17 H16 92.506(3) 1_465 1_555 ?
H8 H17 C11 140.289(5) 1_465 1_555 ?
H8 H17 H18 153.194(5) 1_465 1_555 ?
H8 H17 H19 140.762(5) 1_465 1_555 ?
H8 H17 C12 109.088(4) 1_465 1_555 ?
H8 H17 H21 94.535(3) 1_465 1_555 ?
H10 H17 C8 134.192(5) 1_465 1_555 ?
H10 H17 H12 113.390(4) 1_465 1_555 ?
H10 H17 C9 155.602(5) 1_465 1_555 ?
H10 H17 H14 133.189(4) 1_465 1_555 ?
H10 H17 H15 167.740(5) 1_465 1_555 ?
H10 H17 C10 156.261(6) 1_465 1_555 ?
H10 H17 H16 135.720(4) 1_465 1_555 ?
H10 H17 C11 114.642(4) 1_465 1_555 ?
H10 H17 H18 104.423(3) 1_465 1_555 ?
H10 H17 H19 128.354(4) 1_465 1_555 ?
H10 H17 C12 87.907(3) 1_465 1_555 ?
H10 H17 H21 64.513(2) 1_465 1_555 ?
C8 H17 H14 47.437(2) 1_555 1_555 ?
C8 H17 C10 69.280(4) 1_555 1_555 ?
C8 H17 H16 73.134(3) 1_555 1_555 ?
C8 H17 C11 109.319(4) 1_555 1_555 ?
C8 H17 H18 110.217(4) 1_555 1_555 ?
C8 H17 H19 96.566(4) 1_555 1_555 ?
C8 H17 C12 137.809(5) 1_555 1_555 ?
C8 H17 H21 161.159(6) 1_555 1_555 ?
H12 H17 C9 52.005(2) 1_555 1_555 ?
H12 H17 H14 57.981(2) 1_555 1_555 ?
H12 H17 H15 63.412(2) 1_555 1_555 ?
H12 H17 C10 90.049(4) 1_555 1_555 ?
H12 H17 H16 89.220(3) 1_555 1_555 ?
H12 H17 C11 128.950(5) 1_555 1_555 ?
H12 H17 H18 124.231(5) 1_555 1_555 ?
H12 H17 H19 116.925(4) 1_555 1_555 ?
H12 H17 C12 158.529(6) 1_555 1_555 ?
H12 H17 H21 176.926(6) 1_555 1_555 ?
C9 H17 C10 45.327(2) 1_555 1_555 ?
C9 H17 H16 67.892(2) 1_555 1_555 ?
C9 H17 C11 76.965(3) 1_555 1_555 ?
C9 H17 H18 76.954(3) 1_555 1_555 ?
C9 H17 H19 65.710(3) 1_555 1_555 ?
C9 H17 C12 108.943(4) 1_555 1_555 ?
C9 H17 H21 130.802(5) 1_555 1_555 ?
H14 H17 C10 62.014(3) 1_555 1_555 ?
H14 H17 H16 91.069(3) 1_555 1_555 ?
H14 H17 C11 76.770(3) 1_555 1_555 ?
H14 H17 H18 66.257(2) 1_555 1_555 ?
H14 H17 H19 70.403(2) 1_555 1_555 ?
H14 H17 C12 109.828(4) 1_555 1_555 ?
H14 H17 H21 125.076(5) 1_555 1_555 ?
H15 H17 H16 56.460(2) 1_555 1_555 ?
H15 H17 C11 65.954(3) 1_555 1_555 ?
H15 H17 H18 70.891(3) 1_555 1_555 ?
H15 H17 H19 53.521(2) 1_555 1_555 ?
H15 H17 C12 96.344(4) 1_555 1_555 ?
H15 H17 H21 119.141(4) 1_555 1_555 ?
C10 H17 C11 45.071(2) 1_555 1_555 ?
C10 H17 H18 61.949(3) 1_555 1_555 ?
C10 H17 C12 68.530(4) 1_555 1_555 ?
C10 H17 H21 91.912(5) 1_555 1_555 ?
H16 H17 C11 67.825(2) 1_555 1_555 ?
H16 H17 H18 91.071(3) 1_555 1_555 ?
H16 H17 H19 56.566(2) 1_555 1_555 ?
H16 H17 C12 72.587(3) 1_555 1_555 ?
H16 H17 H21 91.007(4) 1_555 1_555 ?
C11 H17 H21 53.837(2) 1_555 1_555 ?
H18 H17 C12 47.285(2) 1_555 1_555 ?
H18 H17 H21 58.832(2) 1_555 1_555 ?
H19 H17 H21 65.624(2) 1_555 1_555 ?
C9 C11 H16 51.880(2) 1_555 1_555 ?
C9 C11 H17 51.334(2) 1_555 1_555 ?
C9 C11 H18 90.257(5) 1_555 1_555 ?
C9 C11 H19 89.386(4) 1_555 1_555 ?
C9 C11 C12 146.721(6) 1_555 1_555 ?
C9 C11 H20 126.784(5) 1_555 1_555 ?
C9 C11 H21 127.435(5) 1_555 1_555 ?
C9 C11 H22 175.192(6) 1_555 1_555 ?
H14 C11 C10 48.574(2) 1_555 1_555 ?
H14 C11 H16 71.434(2) 1_555 1_555 ?
H14 C11 H17 56.365(2) 1_555 1_555 ?
H14 C11 H18 69.120(4) 1_555 1_555 ?
H14 C11 H19 96.113(5) 1_555 1_555 ?
H14 C11 C12 154.272(6) 1_555 1_555 ?
H14 C11 H20 145.805(5) 1_555 1_555 ?
H14 C11 H21 126.640(5) 1_555 1_555 ?
H14 C11 H22 161.896(6) 1_555 1_555 ?
H15 C11 C10 48.095(2) 1_555 1_555 ?
H15 C11 H16 56.597(2) 1_555 1_555 ?
H15 C11 H17 70.557(3) 1_555 1_555 ?
H15 C11 H18 97.339(5) 1_555 1_555 ?
H15 C11 H19 68.546(4) 1_555 1_555 ?
H15 C11 C12 152.502(6) 1_555 1_555 ?
H15 C11 H20 124.749(5) 1_555 1_555 ?
H15 C11 H21 145.403(5) 1_555 1_555 ?
H15 C11 H22 160.822(6) 1_555 1_555 ?
C10 C11 H18 108.656(4) 1_555 1_555 ?
C10 C11 H19 108.060(4) 1_555 1_555 ?
C10 C11 C12 113.262(4) 1_555 1_555 ?
C10 C11 H20 97.324(4) 1_555 1_555 ?
C10 C11 H21 97.309(4) 1_555 1_555 ?
C10 C11 H22 141.769(6) 1_555 1_555 ?
H16 C11 H17 45.5795(19) 1_555 1_555 ?
H16 C11 H18 135.354(5) 1_555 1_555 ?
H16 C11 H19 94.373(4) 1_555 1_555 ?
H16 C11 C12 97.627(4) 1_555 1_555 ?
H16 C11 H20 74.967(3) 1_555 1_555 ?
H16 C11 H21 93.137(3) 1_555 1_555 ?
H16 C11 H22 123.611(5) 1_555 1_555 ?
H17 C11 H18 94.090(4) 1_555 1_555 ?
H17 C11 H19 134.629(5) 1_555 1_555 ?
H17 C11 C12 99.116(4) 1_555 1_555 ?
H17 C11 H20 94.930(3) 1_555 1_555 ?
H17 C11 H21 76.101(3) 1_555 1_555 ?
H17 C11 H22 124.837(5) 1_555 1_555 ?
H18 C11 H19 109.688(3) 1_555 1_555 ?
H18 C11 C12 109.006(4) 1_555 1_555 ?
H18 C11 H20 137.540(5) 1_555 1_555 ?
H18 C11 H21 93.921(4) 1_555 1_555 ?
H18 C11 H22 93.042(4) 1_555 1_555 ?
H19 C11 C12 108.129(4) 1_555 1_555 ?
H19 C11 H20 92.545(4) 1_555 1_555 ?
H19 C11 H21 136.647(5) 1_555 1_555 ?
H19 C11 H22 92.789(4) 1_555 1_555 ?
H20 C11 H21 48.8482(18) 1_555 1_555 ?
H20 C11 H22 48.8601(20) 1_555 1_555 ?
H21 C11 H22 48.852(2) 1_555 1_555 ?
C9 H18 H16 77.325(3) 1_555 1_655 ?
C9 H18 H17 46.647(2) 1_555 1_555 ?
C9 H18 C11 68.639(4) 1_555 1_555 ?
C9 H18 H19 72.284(3) 1_555 1_555 ?
C9 H18 C12 108.413(4) 1_555 1_555 ?
C9 H18 H20 130.917(5) 1_555 1_655 ?
C9 H18 H21 109.461(4) 1_555 1_555 ?
C9 H18 H22 131.508(5) 1_555 1_555 ?
H14 H18 C10 51.904(2) 1_555 1_555 ?
H14 H18 H16 63.457(2) 1_555 1_555 ?
H14 H18 H16 60.610(2) 1_555 1_655 ?
H14 H18 H17 56.920(2) 1_555 1_555 ?
H14 H18 C11 89.793(4) 1_555 1_555 ?
H14 H18 H19 89.325(3) 1_555 1_555 ?
H14 H18 C12 128.184(5) 1_555 1_555 ?
H14 H18 H20 117.007(4) 1_555 1_655 ?
H14 H18 H21 122.816(4) 1_555 1_555 ?
H14 H18 H22 152.610(5) 1_555 1_555 ?
C10 H18 H16 110.845(3) 1_555 1_655 ?
C10 H18 H19 66.541(2) 1_555 1_555 ?
C10 H18 C12 76.290(3) 1_555 1_555 ?
C10 H18 H20 160.331(5) 1_555 1_655 ?
C10 H18 H21 76.485(3) 1_555 1_555 ?
C10 H18 H22 101.891(4) 1_555 1_555 ?
H16 H18 H16 119.021(4) 1_555 1_655 ?
H16 H18 H19 55.398(2) 1_555 1_555 ?
H16 H18 C12 65.144(2) 1_555 1_555 ?
H16 H18 H20 154.553(5) 1_555 1_655 ?
H16 H18 H21 70.502(3) 1_555 1_555 ?
H16 H18 H22 89.517(3) 1_555 1_555 ?
H16 H18 H17 116.269(4) 1_655 1_555 ?
H16 H18 C11 130.539(5) 1_655 1_555 ?
H16 H18 H19 101.506(3) 1_655 1_555 ?
H16 H18 C12 163.051(5) 1_655 1_555 ?
H16 H18 H20 56.480(2) 1_655 1_655 ?
H16 H18 H21 167.006(5) 1_655 1_555 ?
H16 H18 H22 139.672(5) 1_655 1_555 ?
H17 H18 C11 61.071(3) 1_555 1_555 ?
H17 H18 H19 89.377(3) 1_555 1_555 ?
H17 H18 C12 76.807(3) 1_555 1_555 ?
H17 H18 H20 169.358(5) 1_555 1_655 ?
H17 H18 H21 65.907(2) 1_555 1_555 ?
H17 H18 H22 103.323(4) 1_555 1_555 ?
C11 H18 H20 129.336(5) 1_555 1_655 ?
C11 H18 H21 62.281(3) 1_555 1_555 ?
C11 H18 H22 62.987(3) 1_555 1_555 ?
H19 H18 C12 66.488(2) 1_555 1_555 ?
H19 H18 H20 99.576(3) 1_555 1_655 ?
H19 H18 H21 91.229(3) 1_555 1_555 ?
H19 H18 H22 70.306(3) 1_555 1_555 ?
C12 H18 H20 111.984(3) 1_555 1_655 ?
H20 H18 H21 119.196(4) 1_655 1_555 ?
H20 H18 H22 85.236(3) 1_655 1_555 ?
H7 H19 H9 79.331(2) 1_555 1_455 ?
H7 H19 H9 51.7816(19) 1_555 1_555 ?
H7 H19 C9 77.750(3) 1_555 1_555 ?
H7 H19 H15 57.049(2) 1_555 1_555 ?
H7 H19 C10 107.043(3) 1_555 1_555 ?
H7 H19 H16 100.888(3) 1_555 1_555 ?
H7 H19 H17 119.782(4) 1_555 1_555 ?
H7 H19 C11 146.813(6) 1_555 1_555 ?
H7 H19 H18 127.902(4) 1_555 1_555 ?
H7 H19 C12 164.084(5) 1_555 1_555 ?
H7 H19 H20 137.762(5) 1_555 1_555 ?
H7 H19 H22 149.099(5) 1_555 1_555 ?
H9 H19 H9 125.813(4) 1_455 1_555 ?
H9 H19 C9 93.069(3) 1_455 1_555 ?
H9 H19 H15 86.188(3) 1_455 1_555 ?
H9 H19 C10 82.293(3) 1_455 1_555 ?
H9 H19 H16 57.6973(20) 1_455 1_555 ?
H9 H19 H17 90.935(3) 1_455 1_555 ?
H9 H19 C11 108.324(5) 1_455 1_555 ?
H9 H19 H18 143.741(5) 1_455 1_555 ?
H9 H19 C12 86.200(3) 1_455 1_555 ?
H9 H19 H20 59.338(2) 1_455 1_555 ?
H9 H19 H22 97.420(3) 1_455 1_555 ?
H9 H19 C9 97.157(3) 1_555 1_555 ?
H9 H19 H15 85.252(3) 1_555 1_555 ?
H9 H19 C10 128.972(4) 1_555 1_555 ?
H9 H19 H16 142.442(4) 1_555 1_555 ?
H9 H19 H17 130.486(4) 1_555 1_555 ?
H9 H19 C11 125.162(5) 1_555 1_555 ?
H9 H19 H18 89.776(3) 1_555 1_555 ?
H9 H19 C12 137.181(4) 1_555 1_555 ?
H9 H19 H20 151.862(5) 1_555 1_555 ?
H9 H19 H22 112.462(4) 1_555 1_555 ?
C9 H19 H16 47.438(2) 1_555 1_555 ?
C9 H19 C11 69.743(4) 1_555 1_555 ?
C9 H19 H18 73.662(3) 1_555 1_555 ?
C9 H19 C12 109.882(4) 1_555 1_555 ?
C9 H19 H20 110.550(4) 1_555 1_555 ?
C9 H19 H22 133.123(5) 1_555 1_555 ?
H15 H19 C10 51.739(2) 1_555 1_555 ?
H15 H19 H16 57.190(2) 1_555 1_555 ?
H15 H19 H17 63.130(2) 1_555 1_555 ?
H15 H19 C11 90.645(5) 1_555 1_555 ?
H15 H19 H18 90.696(4) 1_555 1_555 ?
H15 H19 C12 128.957(5) 1_555 1_555 ?
H15 H19 H20 122.628(4) 1_555 1_555 ?
H15 H19 H22 153.843(6) 1_555 1_555 ?
C10 H19 C11 45.264(2) 1_555 1_555 ?
C10 H19 H18 67.836(2) 1_555 1_555 ?
C10 H19 C12 77.226(3) 1_555 1_555 ?
C10 H19 H20 77.507(3) 1_555 1_555 ?
C10 H19 H22 102.881(4) 1_555 1_555 ?
H16 H19 C11 61.409(3) 1_555 1_555 ?
H16 H19 H18 90.631(3) 1_555 1_555 ?
H16 H19 C12 76.471(3) 1_555 1_555 ?
H16 H19 H20 65.548(2) 1_555 1_555 ?
H16 H19 H22 103.114(4) 1_555 1_555 ?
H17 H19 H18 56.111(2) 1_555 1_555 ?
H17 H19 C12 66.624(3) 1_555 1_555 ?
H17 H19 H20 72.463(3) 1_555 1_555 ?
H17 H19 H22 90.841(3) 1_555 1_555 ?
C11 H19 C12 45.253(2) 1_555 1_555 ?
C11 H19 H20 63.771(3) 1_555 1_555 ?
C11 H19 H22 63.565(3) 1_555 1_555 ?
H18 H19 C12 68.007(2) 1_555 1_555 ?
H18 H19 H20 93.285(3) 1_555 1_555 ?
H18 H19 H22 71.099(3) 1_555 1_555 ?
C10 C12 H18 51.737(2) 1_555 1_555 ?
C10 C12 H19 51.329(2) 1_555 1_555 ?
C10 C12 H20 91.086(4) 1_555 1_555 ?
C10 C12 H21 91.097(4) 1_555 1_555 ?
C10 C12 H21 127.157(5) 1_555 2_566 ?
C10 C12 H22 142.807(6) 1_555 1_555 ?
H16 C12 C11 48.617(2) 1_555 1_555 ?
H16 C12 H18 71.362(2) 1_555 1_555 ?
H16 C12 H19 56.697(2) 1_555 1_555 ?
H16 C12 H20 70.018(4) 1_555 1_555 ?
H16 C12 H21 97.355(5) 1_555 1_555 ?
H16 C12 H21 145.232(5) 1_555 2_566 ?
H16 C12 H22 150.897(7) 1_555 1_555 ?
H17 C12 C11 47.470(2) 1_555 1_555 ?
H17 C12 H18 55.908(2) 1_555 1_555 ?
H17 C12 H19 70.136(3) 1_555 1_555 ?
H17 C12 H20 98.427(5) 1_555 1_555 ?
H17 C12 H21 70.512(4) 1_555 1_555 ?
H17 C12 H21 111.381(4) 1_555 2_566 ?
H17 C12 H22 149.577(7) 1_555 1_555 ?
C11 C12 H20 109.439(4) 1_555 1_555 ?
C11 C12 H21 109.488(4) 1_555 1_555 ?
C11 C12 H21 114.915(5) 1_555 2_566 ?
C11 C12 H22 109.473(4) 1_555 1_555 ?
H18 C12 H19 45.5048(18) 1_555 1_555 ?
H18 C12 H20 136.099(4) 1_555 1_555 ?
H18 C12 H21 95.396(3) 1_555 1_555 ?
H18 C12 H21 88.250(3) 1_555 2_566 ?
H18 C12 H22 94.550(4) 1_555 1_555 ?
H19 C12 H20 94.848(3) 1_555 1_555 ?
H19 C12 H21 136.106(5) 1_555 1_555 ?
H19 C12 H21 125.392(5) 1_555 2_566 ?
H19 C12 H22 95.089(4) 1_555 1_555 ?
H20 C12 H21 109.421(3) 1_555 1_555 ?
H20 C12 H21 135.645(6) 1_555 2_566 ?
H20 C12 H22 109.500(4) 1_555 1_555 ?
H21 C12 H21 55.792(3) 1_555 2_566 ?
H21 C12 H22 109.506(4) 1_555 1_555 ?
H21 C12 H22 55.036(3) 2_566 1_555 ?
H9 H20 H11 115.912(4) 1_455 2_556 ?
H9 H20 C10 72.237(2) 1_455 1_555 ?
H9 H20 H16 57.269(2) 1_455 1_555 ?
H9 H20 C11 83.202(3) 1_455 1_555 ?
H9 H20 H18 75.807(2) 1_455 1_455 ?
H9 H20 H19 65.843(2) 1_455 1_555 ?
H9 H20 C12 123.810(5) 1_455 1_555 ?
H9 H20 H21 143.639(5) 1_455 1_555 ?
H9 H20 H22 124.196(5) 1_455 1_555 ?
H11 H20 C10 171.845(6) 2_556 1_555 ?
H11 H20 H16 165.034(6) 2_556 1_555 ?
H11 H20 C11 144.000(5) 2_556 1_555 ?
H11 H20 H18 101.959(4) 2_556 1_455 ?
H11 H20 H19 135.989(5) 2_556 1_555 ?
H11 H20 C12 107.443(5) 2_556 1_555 ?
H11 H20 H21 100.433(4) 2_556 1_555 ?
H11 H20 H22 78.662(3) 2_556 1_555 ?
C10 H20 H18 79.867(3) 1_555 1_455 ?
C10 H20 H19 45.5408(19) 1_555 1_555 ?
C10 H20 C12 65.926(3) 1_555 1_555 ?
C10 H20 H21 71.413(3) 1_555 1_555 ?
C10 H20 H22 96.630(4) 1_555 1_555 ?
H16 H20 C11 50.935(2) 1_555 1_555 ?
H16 H20 H18 64.104(2) 1_555 1_455 ?
H16 H20 H19 56.207(2) 1_555 1_555 ?
H16 H20 C12 86.442(4) 1_555 1_555 ?
H16 H20 H21 87.633(3) 1_555 1_555 ?
H16 H20 H22 116.295(5) 1_555 1_555 ?
C11 H20 H18 112.600(3) 1_555 1_455 ?
C11 H20 H21 65.590(2) 1_555 1_555 ?
C11 H20 H22 65.555(2) 1_555 1_555 ?
H18 H20 H19 119.617(4) 1_455 1_555 ?
H18 H20 C12 128.257(5) 1_455 1_555 ?
H18 H20 H21 98.582(3) 1_455 1_555 ?
H18 H20 H22 157.909(5) 1_455 1_555 ?
H19 H20 C12 58.195(3) 1_555 1_555 ?
H19 H20 H21 87.761(3) 1_555 1_555 ?
H19 H20 H22 68.315(3) 1_555 1_555 ?
H21 H20 H22 59.997(2) 1_555 1_555 ?
H10 H21 C10 75.103(3) 1_465 1_555 ?
H10 H21 H17 54.942(2) 1_465 1_555 ?
H10 H21 C11 102.065(3) 1_465 1_555 ?
H10 H21 H18 94.793(3) 1_465 1_555 ?
H10 H21 C12 141.024(5) 1_465 1_555 ?
H10 H21 C12 86.482(3) 1_465 2_566 ?
H10 H21 H20 129.924(4) 1_465 1_555 ?
H10 H21 H21 108.279(4) 1_465 2_566 ?
H10 H21 H22 160.994(5) 1_465 1_555 ?
H10 H21 H22 62.799(2) 1_465 2_566 ?
C10 H21 H18 45.8550(20) 1_555 1_555 ?
C10 H21 C12 65.922(3) 1_555 1_555 ?
C10 H21 C12 140.452(5) 1_555 2_566 ?
C10 H21 H20 71.408(3) 1_555 1_555 ?
C10 H21 H21 135.685(5) 1_555 2_566 ?
C10 H21 H22 96.629(4) 1_555 1_555 ?
C10 H21 H22 128.736(5) 1_555 2_566 ?
H17 H21 C11 50.062(2) 1_555 1_555 ?
H17 H21 H18 55.261(2) 1_555 1_555 ?
H17 H21 C12 86.091(4) 1_555 1_555 ?
H17 H21 C12 128.509(5) 1_555 2_566 ?
H17 H21 H20 88.135(3) 1_555 1_555 ?
H17 H21 H21 135.050(5) 1_555 2_566 ?
H17 H21 H22 115.507(5) 1_555 1_555 ?
H17 H21 H22 111.119(4) 1_555 2_566 ?
C11 H21 C12 125.712(5) 1_555 2_566 ?
C11 H21 H20 65.562(2) 1_555 1_555 ?
C11 H21 H21 108.999(4) 1_555 2_566 ?
C11 H21 H22 65.546(2) 1_555 1_555 ?
C11 H21 H22 131.758(4) 1_555 2_566 ?
H18 H21 C12 58.027(2) 1_555 1_555 ?
H18 H21 C12 103.099(4) 1_555 2_566 ?
H18 H21 H20 87.721(3) 1_555 1_555 ?
H18 H21 H21 90.375(3) 1_555 2_566 ?
H18 H21 H22 67.987(2) 1_555 1_555 ?
H18 H21 H22 108.236(4) 1_555 2_566 ?
C12 H21 C12 124.208(5) 1_555 2_566 ?
C12 H21 H21 99.916(4) 1_555 2_566 ?
C12 H21 H22 147.241(5) 1_555 2_566 ?
C12 H21 H20 141.479(5) 2_566 1_555 ?
C12 H21 H22 89.638(3) 2_566 1_555 ?
H20 H21 H21 121.729(4) 1_555 2_566 ?
H20 H21 H22 60.002(2) 1_555 1_555 ?
H20 H21 H22 159.703(5) 1_555 2_566 ?
H21 H21 H22 65.552(2) 2_566 1_555 ?
H21 H21 H22 48.0764(19) 2_566 2_566 ?
H22 H21 H22 113.628(3) 1_555 2_566 ?
H10 H22 H11 77.922(2) 2_656 2_556 ?
H10 H22 C11 151.912(6) 2_656 1_555 ?
H10 H22 H18 131.079(5) 2_656 1_555 ?
H10 H22 H19 138.327(5) 2_656 1_555 ?
H10 H22 C12 163.604(7) 2_656 1_555 ?
H10 H22 H20 140.576(5) 2_656 1_555 ?
H10 H22 H21 130.373(5) 2_656 1_555 ?
H10 H22 H21 68.269(2) 2_656 2_566 ?
H11 H22 C11 128.516(5) 2_556 1_555 ?
H11 H22 H18 150.953(5) 2_556 1_555 ?
H11 H22 H19 123.396(4) 2_556 1_555 ?
H11 H22 C12 92.837(4) 2_556 1_555 ?
H11 H22 H20 63.080(2) 2_556 1_555 ?
H11 H22 H21 91.589(3) 2_556 1_555 ?
H11 H22 H21 100.690(3) 2_556 2_566 ?
C11 H22 H20 65.585(2) 1_555 1_555 ?
C11 H22 H21 65.602(2) 1_555 1_555 ?
C11 H22 H21 109.557(4) 1_555 2_566 ?
H18 H22 C12 58.694(3) 1_555 1_555 ?
H18 H22 H20 88.168(3) 1_555 1_555 ?
H18 H22 H21 68.840(2) 1_555 1_555 ?
H18 H22 H21 91.088(3) 1_555 2_566 ?
H19 H22 C12 58.037(3) 1_555 1_555 ?
H19 H22 H20 68.122(2) 1_555 1_555 ?
H19 H22 H21 87.662(3) 1_555 1_555 ?
H19 H22 H21 129.669(5) 1_555 2_566 ?
C12 H22 H21 100.767(4) 1_555 2_566 ?
H20 H22 H21 60.001(2) 1_555 1_555 ?
H20 H22 H21 122.488(4) 1_555 2_566 ?
H21 H22 H21 66.372(2) 1_555 2_566 ?
_database_code_depnum_ccdc_archive 'CCDC 992166'
