#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:17:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180006 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7030086
loop_
_publ_author_name
'Fernández-Anca, Damián'
'García-Seijo, M Inés'
'García-Fernández, M Esther'
_publ_section_title
;
 Tuneable reactivity with PPh3 and SnX2 of four- and five-coordinate
 Pd(II) and Pt(II) complexes containing polyphosphines.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10221
_journal_page_last               10232
_journal_paper_doi               10.1039/c3dt32611j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 I P4 Pt, Cl'
_chemical_formula_sum            'C42 H42 Cl I P4 Pt'
_chemical_formula_weight         1028.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.299(16)
_cell_angle_beta                 96.27(2)
_cell_angle_gamma                105.010(18)
_cell_formula_units_Z            2
_cell_length_a                   10.259(3)
_cell_length_b                   10.609(3)
_cell_length_c                   20.307(6)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15
_cell_volume                     2053.9(11)
_computing_cell_refinement       'Stoe DIF4 Software'
_computing_data_collection       'Stoe DIF4 Software'
_computing_data_reduction        'Stoe REDU4 Software'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9154
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_max  0.4874
_exptl_absorpt_correction_T_min  0.3070
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'ABSP (North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                5668
_reflns_number_total             7208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32611j.cif
_cod_data_source_block           13egac04
_cod_original_cell_volume        2053.9(10)
_cod_database_code               7030086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.34257(3) 0.59455(3) 0.244424(15) 0.02169(9) Uani 1 1 d .
I1 I 0.18548(6) 0.40578(5) 0.13284(3) 0.04094(16) Uani 1 1 d .
P1 P 0.47949(19) 0.74498(18) 0.33574(10) 0.0240(4) Uani 1 1 d .
Cl1 Cl 0.7647(2) 1.03699(19) 0.47381(10) 0.0339(4) Uani 1 1 d .
P2 P 0.38910(19) 0.77461(18) 0.18948(10) 0.0234(4) Uani 1 1 d .
P3 P 0.49326(19) 0.46752(18) 0.26041(10) 0.0238(4) Uani 1 1 d .
P4 P 0.16588(19) 0.60251(18) 0.31139(10) 0.0234(4) Uani 1 1 d .
C121 C 0.5638(7) 0.8955(7) 0.3102(4) 0.0278(17) Uani 1 1 d .
H12A H 0.5976 0.9722 0.3505 0.033 Uiso 1 1 calc R
H12B H 0.6423 0.8820 0.2891 0.033 Uiso 1 1 calc R
C122 C 0.4635(8) 0.9245(7) 0.2598(4) 0.0305(18) Uani 1 1 d .
H12C H 0.5105 1.0000 0.2423 0.037 Uiso 1 1 calc R
H12D H 0.3910 0.9495 0.2825 0.037 Uiso 1 1 calc R
C131 C 0.6098(8) 0.6798(7) 0.3715(4) 0.0313(18) Uani 1 1 d .
H13A H 0.6901 0.7546 0.3961 0.038 Uiso 1 1 calc R
H13B H 0.5744 0.6289 0.4039 0.038 Uiso 1 1 calc R
C132 C 0.6506(7) 0.5880(7) 0.3136(4) 0.0329(19) Uani 1 1 d .
H13C H 0.7090 0.5397 0.3325 0.039 Uiso 1 1 calc R
H13D H 0.7019 0.6417 0.2860 0.039 Uiso 1 1 calc R
C141 C 0.3822(8) 0.7941(8) 0.4012(4) 0.0327(18) Uani 1 1 d .
H14A H 0.4411 0.8226 0.4462 0.039 Uiso 1 1 calc R
H14B H 0.3519 0.8709 0.3934 0.039 Uiso 1 1 calc R
C142 C 0.2582(8) 0.6780(8) 0.4003(4) 0.0318(18) Uani 1 1 d .
H14C H 0.1972 0.7110 0.4290 0.038 Uiso 1 1 calc R
H14D H 0.2877 0.6098 0.4187 0.038 Uiso 1 1 calc R
C211 C 0.2627(8) 0.8189(8) 0.1365(4) 0.0318(18) Uani 1 1 d .
C212 C 0.2258(9) 0.9361(9) 0.1564(5) 0.047(2) Uani 1 1 d .
H212 H 0.2634 0.9950 0.1998 0.057 Uiso 1 1 calc R
C213 C 0.1311(10) 0.9664(10) 0.1109(7) 0.069(4) Uani 1 1 d .
H213 H 0.1079 1.0473 0.1234 0.082 Uiso 1 1 calc R
C214 C 0.0738(10) 0.8794(13) 0.0492(6) 0.069(4) Uani 1 1 d .
H214 H 0.0111 0.9008 0.0193 0.083 Uiso 1 1 calc R
C215 C 0.1053(9) 0.7615(12) 0.0299(5) 0.059(3) Uani 1 1 d .
H215 H 0.0634 0.7013 -0.0127 0.071 Uiso 1 1 calc R
C216 C 0.1985(9) 0.7309(10) 0.0728(5) 0.048(2) Uani 1 1 d .
H216 H 0.2197 0.6492 0.0592 0.058 Uiso 1 1 calc R
C221 C 0.5193(7) 0.7763(8) 0.1351(4) 0.0282(17) Uani 1 1 d .
C222 C 0.5973(8) 0.8940(8) 0.1243(4) 0.037(2) Uani 1 1 d .
H222 H 0.5877 0.9765 0.1480 0.045 Uiso 1 1 calc R
C223 C 0.6906(9) 0.8943(9) 0.0792(5) 0.047(2) Uani 1 1 d .
H223 H 0.7458 0.9763 0.0740 0.056 Uiso 1 1 calc R
C224 C 0.7008(9) 0.7735(10) 0.0422(4) 0.044(2) Uani 1 1 d .
H224 H 0.7585 0.7727 0.0093 0.053 Uiso 1 1 calc R
C225 C 0.6265(9) 0.6531(9) 0.0533(4) 0.046(2) Uani 1 1 d .
H225 H 0.6375 0.5710 0.0299 0.055 Uiso 1 1 calc R
C226 C 0.5341(8) 0.6545(8) 0.0999(4) 0.0347(19) Uani 1 1 d .
H226 H 0.4825 0.5730 0.1072 0.042 Uiso 1 1 calc R
C311 C 0.4389(8) 0.3429(7) 0.3095(4) 0.0258(16) Uani 1 1 d .
C312 C 0.3009(8) 0.2896(8) 0.3095(5) 0.039(2) Uani 1 1 d .
H312 H 0.2346 0.3127 0.2826 0.047 Uiso 1 1 calc R
C313 C 0.2620(11) 0.2003(10) 0.3506(6) 0.063(3) Uani 1 1 d .
H313 H 0.1684 0.1637 0.3511 0.076 Uiso 1 1 calc R
C314 C 0.3568(12) 0.1651(9) 0.3899(5) 0.054(3) Uani 1 1 d .
H314 H 0.3281 0.1063 0.4177 0.064 Uiso 1 1 calc R
C315 C 0.4924(10) 0.2150(9) 0.3889(5) 0.044(2) Uani 1 1 d .
H315 H 0.5577 0.1894 0.4151 0.053 Uiso 1 1 calc R
C316 C 0.5336(9) 0.3039(8) 0.3490(4) 0.038(2) Uani 1 1 d .
H316 H 0.6275 0.3386 0.3485 0.045 Uiso 1 1 calc R
C321 C 0.5459(7) 0.3751(7) 0.1871(4) 0.0287(17) Uani 1 1 d .
C322 C 0.6617(9) 0.4313(9) 0.1621(5) 0.046(2) Uani 1 1 d .
H322 H 0.7177 0.5189 0.1841 0.055 Uiso 1 1 calc R
C323 C 0.6947(10) 0.3580(10) 0.1044(5) 0.057(3) Uani 1 1 d .
H323 H 0.7749 0.3955 0.0885 0.068 Uiso 1 1 calc R
C324 C 0.6124(11) 0.2322(9) 0.0705(5) 0.052(3) Uani 1 1 d .
H324 H 0.6337 0.1847 0.0305 0.062 Uiso 1 1 calc R
C325 C 0.4978(10) 0.1759(8) 0.0956(4) 0.042(2) Uani 1 1 d .
H325 H 0.4418 0.0885 0.0733 0.051 Uiso 1 1 calc R
C326 C 0.4650(8) 0.2463(7) 0.1529(4) 0.0328(18) Uani 1 1 d .
H326 H 0.3862 0.2067 0.1694 0.039 Uiso 1 1 calc R
C411 C 0.0345(7) 0.4519(7) 0.3154(4) 0.0316(18) Uani 1 1 d .
C412 C 0.0236(10) 0.4114(10) 0.3742(5) 0.057(3) Uani 1 1 d .
H412 H 0.0843 0.4626 0.4148 0.069 Uiso 1 1 calc R
C413 C -0.0772(11) 0.2941(11) 0.3751(7) 0.072(4) Uani 1 1 d .
H413 H -0.0843 0.2667 0.4159 0.086 Uiso 1 1 calc R
C414 C -0.1660(10) 0.2192(9) 0.3153(7) 0.061(3) Uani 1 1 d .
H414 H -0.2346 0.1409 0.3153 0.073 Uiso 1 1 calc R
C415 C -0.1538(10) 0.2582(10) 0.2579(6) 0.067(3) Uani 1 1 d .
H415 H -0.2131 0.2057 0.2171 0.081 Uiso 1 1 calc R
C416 C -0.0544(10) 0.3760(9) 0.2567(5) 0.057(3) Uani 1 1 d .
H416 H -0.0487 0.4030 0.2157 0.068 Uiso 1 1 calc R
C421 C 0.0648(7) 0.7135(7) 0.2918(4) 0.0232(16) Uani 1 1 d .
C422 C 0.0375(8) 0.8092(8) 0.3414(4) 0.0341(19) Uani 1 1 d .
H422 H 0.0724 0.8201 0.3877 0.041 Uiso 1 1 calc R
C423 C -0.0402(9) 0.8892(8) 0.3241(5) 0.041(2) Uani 1 1 d .
H423 H -0.0588 0.9536 0.3585 0.049 Uiso 1 1 calc R
C424 C -0.0907(9) 0.8748(9) 0.2562(5) 0.043(2) Uani 1 1 d .
H424 H -0.1419 0.9307 0.2441 0.052 Uiso 1 1 calc R
C425 C -0.0653(8) 0.7772(8) 0.2059(5) 0.040(2) Uani 1 1 d .
H425 H -0.1013 0.7644 0.1595 0.048 Uiso 1 1 calc R
C426 C 0.0132(8) 0.6997(8) 0.2250(4) 0.0307(18) Uani 1 1 d .
H426 H 0.0320 0.6350 0.1909 0.037 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P1 Pt1 P3 84.13(7) y
P1 Pt1 P2 85.06(7) y
P3 Pt1 P2 123.54(7) y
P1 Pt1 P4 84.70(7) y
P3 Pt1 P4 121.53(7) y
P2 Pt1 P4 112.30(7) y
P1 Pt1 I1 177.30(5) y
P3 Pt1 I1 93.27(5) y
P2 Pt1 I1 95.82(5) y
P4 Pt1 I1 97.30(5) y
C131 P1 C141 109.4(4) ?
C131 P1 C121 108.4(4) ?
C141 P1 C121 107.7(4) ?
C131 P1 Pt1 111.3(2) ?
C141 P1 Pt1 111.1(3) ?
C121 P1 Pt1 108.9(2) ?
C211 P2 C122 104.5(4) ?
C211 P2 C221 100.0(3) ?
C122 P2 C221 104.5(4) ?
C211 P2 Pt1 125.5(2) ?
C122 P2 Pt1 104.0(3) ?
C221 P2 Pt1 116.2(3) ?
C321 P3 C311 104.0(3) ?
C321 P3 C132 106.2(4) ?
C311 P3 C132 104.7(4) ?
C321 P3 Pt1 120.1(2) ?
C311 P3 Pt1 114.9(3) ?
C132 P3 Pt1 105.7(3) ?
C411 P4 C421 102.7(3) ?
C411 P4 C142 105.1(4) ?
C421 P4 C142 106.6(3) ?
C411 P4 Pt1 123.0(3) ?
C421 P4 Pt1 113.6(2) ?
C142 P4 Pt1 104.6(3) ?
C122 C121 P1 109.4(5) ?
C122 C121 H12A 109.8 ?
P1 C121 H12A 109.8 ?
C122 C121 H12B 109.8 ?
P1 C121 H12B 109.8 ?
H12A C121 H12B 108.2 ?
C121 C122 P2 109.1(5) ?
C121 C122 H12C 109.9 ?
P2 C122 H12C 109.9 ?
C121 C122 H12D 109.9 ?
P2 C122 H12D 109.9 ?
H12C C122 H12D 108.3 ?
C132 C131 P1 109.2(5) ?
C132 C131 H13A 109.8 ?
P1 C131 H13A 109.9 ?
C132 C131 H13B 109.8 ?
P1 C131 H13B 109.9 ?
H13A C131 H13B 108.3 ?
C131 C132 P3 108.0(5) ?
C131 C132 H13C 110.1 ?
P3 C132 H13C 110.1 ?
C131 C132 H13D 110.1 ?
P3 C132 H13D 110.1 ?
H13C C132 H13D 108.4 ?
C142 C141 P1 111.0(5) ?
C142 C141 H14A 109.4 ?
P1 C141 H14A 109.4 ?
C142 C141 H14B 109.4 ?
P1 C141 H14B 109.4 ?
H14A C141 H14B 108.0 ?
C141 C142 P4 109.3(5) ?
C141 C142 H14C 109.8 ?
P4 C142 H14C 109.8 ?
C141 C142 H14D 109.8 ?
P4 C142 H14D 109.8 ?
H14C C142 H14D 108.3 ?
C212 C211 C216 118.2(8) ?
C212 C211 P2 122.8(7) ?
C216 C211 P2 119.0(6) ?
C211 C212 C213 119.4(10) ?
C211 C212 H212 120.3 ?
C213 C212 H212 120.3 ?
C214 C213 C212 120.2(10) ?
C214 C213 H213 119.9 ?
C212 C213 H213 119.9 ?
C213 C214 C215 121.1(9) ?
C213 C214 H214 119.5 ?
C215 C214 H214 119.5 ?
C214 C215 C216 119.8(10) ?
C214 C215 H215 120.1 ?
C216 C215 H215 120.1 ?
C215 C216 C211 121.3(10) ?
C215 C216 H216 119.4 ?
C211 C216 H216 119.4 ?
C222 C221 C226 118.8(7) ?
C222 C221 P2 121.8(6) ?
C226 C221 P2 119.2(6) ?
C221 C222 C223 121.7(8) ?
C221 C222 H222 119.1 ?
C223 C222 H222 119.1 ?
C224 C223 C222 119.3(8) ?
C224 C223 H223 120.3 ?
C222 C223 H223 120.3 ?
C223 C224 C225 120.3(8) ?
C223 C224 H224 119.9 ?
C225 C224 H224 119.9 ?
C224 C225 C226 119.6(8) ?
C224 C225 H225 120.2 ?
C226 C225 H225 120.2 ?
C221 C226 C225 120.1(8) ?
C221 C226 H226 120.0 ?
C225 C226 H226 120.0 ?
C312 C311 C316 118.9(7) ?
C312 C311 P3 119.5(6) ?
C316 C311 P3 121.6(6) ?
C311 C312 C313 118.5(8) ?
C311 C312 H312 120.8 ?
C313 C312 H312 120.8 ?
C314 C313 C312 121.6(9) ?
C314 C313 H313 119.2 ?
C312 C313 H313 119.2 ?
C315 C314 C313 120.1(9) ?
C315 C314 H314 120.0 ?
C313 C314 H314 120.0 ?
C314 C315 C316 119.4(8) ?
C314 C315 H315 120.3 ?
C316 C315 H315 120.3 ?
C315 C316 C311 121.4(8) ?
C315 C316 H316 119.3 ?
C311 C316 H316 119.3 ?
C326 C321 C322 118.5(8) ?
C326 C321 P3 119.3(6) ?
C322 C321 P3 122.1(6) ?
C323 C322 C321 119.8(8) ?
C321 C322 H322 120.1 ?
C323 C322 H322 120.1 ?
C324 C323 C322 121.0(9) ?
C324 C323 H323 119.5 ?
C322 C323 H323 119.5 ?
C323 C324 C325 119.1(9) ?
C323 C324 H324 120.4 ?
C325 C324 H324 120.4 ?
C326 C325 C324 120.4(8) ?
C326 C325 H325 119.8 ?
C324 C325 H325 119.8 ?
C325 C326 C321 121.1(8) ?
C325 C326 H326 119.5 ?
C321 C326 H326 119.5 ?
C412 C411 C416 118.9(8) ?
C412 C411 P4 122.4(7) ?
C416 C411 P4 118.7(7) ?
C411 C412 C413 120.8(9) ?
C411 C412 H412 119.6 ?
C413 C412 H412 119.6 ?
C414 C413 C412 119.3(10) ?
C414 C413 H413 120.3 ?
C412 C413 H413 120.3 ?
C415 C414 C413 119.7(9) ?
C415 C414 H414 120.2 ?
C413 C414 H414 120.2 ?
C414 C415 C416 121.3(11) ?
C414 C415 H415 119.3 ?
C416 C415 H415 119.3 ?
C411 C416 C415 120.0(10) ?
C411 C416 H416 120.0 ?
C415 C416 H416 120.0 ?
C426 C421 C422 118.5(7) ?
C426 C421 P4 118.4(6) ?
C422 C421 P4 123.1(6) ?
C423 C422 C421 120.9(8) ?
C423 C422 H422 119.6 ?
C421 C422 H422 119.6 ?
C422 C423 C424 119.9(8) ?
C422 C423 H423 120.0 ?
C424 C423 H423 120.0 ?
C423 C424 C425 119.6(8) ?
C423 C424 H424 120.2 ?
C425 C424 H424 120.2 ?
C426 C425 C424 118.8(8) ?
C426 C425 H425 120.6 ?
C424 C425 H425 120.6 ?
C421 C426 C425 122.3(8) ?
C421 C426 H426 118.9 ?
C425 C426 H426 118.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 P1 2.229(2) y
Pt1 P3 2.338(2) y
Pt1 P2 2.382(2) y
Pt1 P4 2.390(2) y
Pt1 I1 2.7091(11) y
P1 C131 1.809(8) ?
P1 C141 1.816(8) ?
P1 C121 1.818(7) ?
P2 C211 1.813(8) ?
P2 C122 1.821(7) ?
P2 C221 1.823(8) ?
P3 C321 1.816(8) ?
P3 C311 1.831(7) ?
P3 C132 1.835(7) ?
P4 C411 1.828(7) ?
P4 C421 1.833(7) ?
P4 C142 1.847(8) ?
C121 C122 1.506(10) ?
C121 H12A 0.9800 ?
C121 H12B 0.9800 ?
C122 H12C 0.9800 ?
C122 H12D 0.9800 ?
C131 C132 1.529(10) ?
C131 H13A 0.9800 ?
C131 H13B 0.9800 ?
C132 H13C 0.9800 ?
C132 H13D 0.9800 ?
C141 C142 1.520(10) ?
C141 H14A 0.9800 ?
C141 H14B 0.9800 ?
C142 H14C 0.9800 ?
C142 H14D 0.9800 ?
C211 C212 1.384(11) ?
C211 C216 1.399(12) ?
C212 C213 1.412(12) ?
C212 H212 0.9400 ?
C213 C214 1.353(16) ?
C213 H213 0.9400 ?
C214 C215 1.361(15) ?
C214 H214 0.9400 ?
C215 C216 1.370(12) ?
C215 H215 0.9400 ?
C216 H216 0.9400 ?
C221 C222 1.372(10) ?
C221 C226 1.391(10) ?
C222 C223 1.396(11) ?
C222 H222 0.9400 ?
C223 C224 1.376(12) ?
C223 H223 0.9400 ?
C224 C225 1.385(12) ?
C224 H224 0.9400 ?
C225 C226 1.411(11) ?
C225 H225 0.9400 ?
C226 H226 0.9400 ?
C311 C312 1.382(10) ?
C311 C316 1.392(11) ?
C312 C313 1.402(12) ?
C312 H312 0.9400 ?
C313 C314 1.366(14) ?
C313 H313 0.9400 ?
C314 C315 1.358(13) ?
C314 H314 0.9400 ?
C315 C316 1.386(11) ?
C315 H315 0.9400 ?
C316 H316 0.9400 ?
C321 C326 1.386(10) ?
C321 C322 1.385(11) ?
C322 C323 1.387(13) ?
C322 H322 0.9400 ?
C323 C324 1.367(13) ?
C323 H323 0.9400 ?
C324 C325 1.378(13) ?
C324 H324 0.9400 ?
C325 C326 1.368(11) ?
C325 H325 0.9400 ?
C326 H326 0.9400 ?
C411 C412 1.358(11) ?
C411 C416 1.369(12) ?
C412 C413 1.401(12) ?
C412 H412 0.9400 ?
C413 C414 1.381(15) ?
C413 H413 0.9400 ?
C414 C415 1.326(15) ?
C414 H414 0.9400 ?
C415 C416 1.400(12) ?
C415 H415 0.9400 ?
C416 H416 0.9400 ?
C421 C426 1.364(10) ?
C421 C422 1.377(10) ?
C422 C423 1.377(11) ?
C422 H422 0.9400 ?
C423 C424 1.381(12) ?
C423 H423 0.9400 ?
C424 C425 1.389(12) ?
C424 H424 0.9400 ?
C425 C426 1.374(11) ?
C425 H425 0.9400 ?
C426 H426 0.9400 ?
