#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:21:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180074 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052045.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_7052045
loop_
_publ_author_name
'Marc D. Walter'
'Dirk Bentz'
'Frank Weber'
'Oliver Schmitt'
'Gotthelf Wolmershäuser'
'Helmut Sitzmann'
_publ_section_title
;
 Cation size dependent reactivity of lanthanide trihalides with bulky
 alkylcyclopentadienyl anions
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              305
_journal_paper_doi               10.1039/b603701a
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C34 H58 I Tm'
_chemical_formula_sum            'C34 H58 I Tm'
_chemical_formula_weight         762.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.586(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7891(6)
_cell_length_b                   15.4829(8)
_cell_length_c                   18.5865(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.35
_cell_volume                     3376.5(3)
_computing_cell_refinement       'Stoe IPDS V2.63'
_computing_data_collection       'Stoe IPDS V2.63'
_computing_data_reduction        'Stoe IPDS V2.63'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       Φ-Oscillation
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36088
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  0.77167
_exptl_absorpt_correction_T_min  0.36475
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                5553
_reflns_number_total             7156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603701a.txt
_cod_data_source_block           0409
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.276911(11) 0.218119(9) 0.053795(7) 0.02094(4) Uani 1 d . . .
I1 I 0.32081(2) 0.035545(17) 0.071390(14) 0.04574(8) Uani 1 d . . .
C1 C 0.0960(2) 0.2794(2) 0.10761(15) 0.0249(6) Uani 1 d . . .
C2 C 0.1155(2) 0.1987(2) 0.14346(15) 0.0234(7) Uani 1 d . . .
C3 C 0.2211(2) 0.2056(2) 0.18979(15) 0.0223(6) Uani 1 d . . .
C4 C 0.2647(2) 0.2902(2) 0.18113(15) 0.0231(6) Uani 1 d . . .
C5 C 0.1881(3) 0.3339(2) 0.13050(16) 0.0256(7) Uani 1 d . . .
H5 H 0.1974 0.3915 0.1143 0.031 Uiso 1 calc R . .
C6 C 0.4607(3) 0.2311(2) -0.01194(15) 0.0229(7) Uani 1 d . . .
C7 C 0.3782(3) 0.1960(2) -0.06572(15) 0.0244(7) Uani 1 d . . .
C8 C 0.2939(3) 0.2615(2) -0.08195(15) 0.0251(7) Uani 1 d . . .
C9 C 0.3251(3) 0.3365(2) -0.04087(16) 0.0246(7) Uani 1 d . . .
C10 C 0.4272(3) 0.3165(2) 0.00328(16) 0.0239(7) Uani 1 d . . .
H10 H 0.4665 0.3543 0.0374 0.029 Uiso 1 calc R . .
C11 C -0.0148(3) 0.3115(3) 0.06787(17) 0.0309(8) Uani 1 d . . .
H11 H -0.0579 0.2603 0.0469 0.037 Uiso 1 calc R . .
C12 C 0.0005(3) 0.3748(3) 0.0068(2) 0.0457(10) Uani 1 d . . .
H12A H 0.0413 0.4261 0.0264 0.069 Uiso 1 calc R . .
H12B H -0.0744 0.3918 -0.0164 0.069 Uiso 1 calc R . .
H12C H 0.0445 0.3471 -0.0290 0.069 Uiso 1 calc R . .
C13 C -0.0871(4) 0.3553(4) 0.1220(2) 0.0643(16) Uani 1 d . . .
H13A H -0.0494 0.4084 0.1402 0.096 Uiso 1 calc R . .
H13B H -0.0957 0.3160 0.1625 0.096 Uiso 1 calc R . .
H13C H -0.1625 0.3693 0.0978 0.096 Uiso 1 calc R . .
C21 C 0.0381(3) 0.1200(2) 0.14103(17) 0.0309(8) Uani 1 d . . .
H21 H 0.0836 0.0721 0.1657 0.037 Uiso 1 calc R . .
C22 C -0.0062(4) 0.0866(3) 0.0664(2) 0.0445(10) Uani 1 d . . .
H22A H -0.0576 0.1295 0.0420 0.067 Uiso 1 calc R . .
H22B H -0.0475 0.0324 0.0715 0.067 Uiso 1 calc R . .
H22C H 0.0581 0.0765 0.0378 0.067 Uiso 1 calc R . .
C23 C -0.0652(4) 0.1351(4) 0.1845(3) 0.0675(16) Uani 1 d . . .
H23A H -0.0395 0.1621 0.2310 0.101 Uiso 1 calc R . .
H23B H -0.1017 0.0797 0.1931 0.101 Uiso 1 calc R . .
H23C H -0.1200 0.1732 0.1571 0.101 Uiso 1 calc R . .
C31 C 0.2614(3) 0.1357(2) 0.24407(17) 0.0286(7) Uani 1 d . . .
H31 H 0.2335 0.0797 0.2221 0.034 Uiso 1 calc R . .
C32 C 0.3891(4) 0.1250(3) 0.2622(2) 0.0541(12) Uani 1 d . . .
H32A H 0.4267 0.1240 0.2174 0.081 Uiso 1 calc R . .
H32B H 0.4043 0.0708 0.2885 0.081 Uiso 1 calc R . .
H32C H 0.4187 0.1735 0.2924 0.081 Uiso 1 calc R . .
C33 C 0.2031(5) 0.1457(3) 0.3138(2) 0.0670(15) Uani 1 d . . .
H33A H 0.2229 0.0964 0.3457 0.100 Uiso 1 calc R . .
H33B H 0.1203 0.1478 0.3021 0.100 Uiso 1 calc R . .
H33C H 0.2290 0.1992 0.3383 0.100 Uiso 1 calc R . .
C41 C 0.3583(3) 0.3350(2) 0.22991(17) 0.0278(7) Uani 1 d . . .
H41 H 0.4143 0.2902 0.2491 0.033 Uiso 1 calc R . .
C42 C 0.4227(4) 0.4045(3) 0.1930(2) 0.0522(12) Uani 1 d . . .
H42A H 0.3694 0.4493 0.1739 0.078 Uiso 1 calc R . .
H42B H 0.4599 0.3788 0.1532 0.078 Uiso 1 calc R . .
H42C H 0.4806 0.4302 0.2280 0.078 Uiso 1 calc R . .
C43 C 0.3063(4) 0.3752(3) 0.2935(2) 0.0483(11) Uani 1 d . . .
H43A H 0.2506 0.4192 0.2759 0.072 Uiso 1 calc R . .
H43B H 0.3664 0.4020 0.3262 0.072 Uiso 1 calc R . .
H43C H 0.2681 0.3304 0.3195 0.072 Uiso 1 calc R . .
C61 C 0.5680(3) 0.1893(2) 0.02149(16) 0.0268(7) Uani 1 d . . .
H61 H 0.5586 0.1253 0.0167 0.032 Uiso 1 calc R . .
C62 C 0.5910(3) 0.2108(3) 0.10226(17) 0.0438(9) Uani 1 d . . .
H62A H 0.6078 0.2726 0.1080 0.066 Uiso 1 calc R . .
H62B H 0.6562 0.1771 0.1234 0.066 Uiso 1 calc R . .
H62C H 0.5235 0.1966 0.1269 0.066 Uiso 1 calc R . .
C63 C 0.6718(3) 0.2155(3) -0.01648(19) 0.0428(9) Uani 1 d . . .
H63A H 0.6608 0.1975 -0.0672 0.064 Uiso 1 calc R . .
H63B H 0.7399 0.1874 0.0073 0.064 Uiso 1 calc R . .
H63C H 0.6813 0.2783 -0.0138 0.064 Uiso 1 calc R . .
C71 C 0.4036(3) 0.1130(2) -0.10585(17) 0.0325(8) Uani 1 d . . .
H71 H 0.4597 0.0805 -0.0722 0.039 Uiso 1 calc R . .
C72 C 0.3100(4) 0.0488(3) -0.1292(2) 0.0478(10) Uani 1 d . . .
H72A H 0.2712 0.0316 -0.0872 0.072 Uiso 1 calc R . .
H72B H 0.3434 -0.0022 -0.1502 0.072 Uiso 1 calc R . .
H72C H 0.2550 0.0757 -0.1654 0.072 Uiso 1 calc R . .
C73 C 0.4683(3) 0.1369(3) -0.17147(18) 0.0438(10) Uani 1 d . . .
H73A H 0.4966 0.0842 -0.1928 0.066 Uiso 1 calc R . .
H73B H 0.5327 0.1746 -0.1556 0.066 Uiso 1 calc R . .
H73C H 0.4166 0.1671 -0.2076 0.066 Uiso 1 calc R . .
C81 C 0.1821(3) 0.2577(3) -0.13064(16) 0.0319(8) Uani 1 d . . .
H81 H 0.1462 0.3158 -0.1265 0.038 Uiso 1 calc R . .
C82 C 0.0985(3) 0.1936(3) -0.10233(19) 0.0426(10) Uani 1 d . . .
H82A H 0.1276 0.1347 -0.1068 0.064 Uiso 1 calc R . .
H82B H 0.0243 0.1988 -0.1306 0.064 Uiso 1 calc R . .
H82C H 0.0902 0.2061 -0.0514 0.064 Uiso 1 calc R . .
C83 C 0.1934(3) 0.2452(3) -0.21172(18) 0.0454(11) Uani 1 d . . .
H83A H 0.2457 0.2887 -0.2280 0.068 Uiso 1 calc R . .
H83B H 0.1185 0.2517 -0.2390 0.068 Uiso 1 calc R . .
H83C H 0.2234 0.1874 -0.2199 0.068 Uiso 1 calc R . .
C91 C 0.2826(3) 0.4283(2) -0.05636(18) 0.0323(8) Uani 1 d . . .
H91 H 0.1975 0.4271 -0.0638 0.039 Uiso 1 calc R . .
C92 C 0.3182(4) 0.4924(2) 0.0034(2) 0.0412(9) Uani 1 d . . .
H92A H 0.2867 0.4746 0.0480 0.062 Uiso 1 calc R . .
H92B H 0.2894 0.5499 -0.0108 0.062 Uiso 1 calc R . .
H92C H 0.4016 0.4942 0.0116 0.062 Uiso 1 calc R . .
C93 C 0.3278(4) 0.4587(3) -0.1267(2) 0.0542(12) Uani 1 d . . .
H93A H 0.3046 0.5187 -0.1363 0.081 Uiso 1 calc R . .
H93B H 0.2966 0.4219 -0.1667 0.081 Uiso 1 calc R . .
H93C H 0.4112 0.4549 -0.1219 0.081 Uiso 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Tm1 C10 96.93(10) . . ?
C5 Tm1 C6 127.51(10) . . ?
C10 Tm1 C6 31.74(10) . . ?
C5 Tm1 C1 31.46(10) . . ?
C10 Tm1 C1 122.56(11) . . ?
C6 Tm1 C1 154.04(11) . . ?
C5 Tm1 C4 31.42(10) . . ?
C10 Tm1 C4 100.14(10) . . ?
C6 Tm1 C4 120.72(10) . . ?
C1 Tm1 C4 52.11(9) . . ?
C5 Tm1 C8 115.16(10) . . ?
C10 Tm1 C8 51.92(10) . . ?
C6 Tm1 C8 52.10(9) . . ?
C1 Tm1 C8 114.43(10) . . ?
C4 Tm1 C8 140.15(11) . . ?
C5 Tm1 C9 90.62(10) . . ?
C10 Tm1 C9 31.62(10) . . ?
C6 Tm1 C9 52.36(10) . . ?
C1 Tm1 C9 103.82(10) . . ?
C4 Tm1 C9 109.79(10) . . ?
C8 Tm1 C9 31.18(10) . . ?
C5 Tm1 C7 142.75(10) . . ?
C10 Tm1 C7 52.33(10) . . ?
C6 Tm1 C7 31.70(10) . . ?
C1 Tm1 C7 144.92(10) . . ?
C4 Tm1 C7 151.44(10) . . ?
C8 Tm1 C7 31.43(10) . . ?
C9 Tm1 C7 52.12(10) . . ?
C5 Tm1 C2 51.64(10) . . ?
C10 Tm1 C2 148.30(10) . . ?
C6 Tm1 C2 169.09(9) . . ?
C1 Tm1 C2 31.24(10) . . ?
C4 Tm1 C2 51.78(9) . . ?
C8 Tm1 C2 138.78(9) . . ?
C9 Tm1 C2 135.06(10) . . ?
C7 Tm1 C2 156.73(10) . . ?
C5 Tm1 C3 51.55(10) . . ?
C10 Tm1 C3 128.76(10) . . ?
C6 Tm1 C3 137.91(9) . . ?
C1 Tm1 C3 51.86(9) . . ?
C4 Tm1 C3 31.06(10) . . ?
C8 Tm1 C3 165.73(10) . . ?
C9 Tm1 C3 140.11(10) . . ?
C7 Tm1 C3 162.79(9) . . ?
C2 Tm1 C3 31.40(9) . . ?
C5 Tm1 I1 134.20(7) . . ?
C10 Tm1 I1 119.82(7) . . ?
C6 Tm1 I1 88.89(7) . . ?
C1 Tm1 I1 117.05(8) . . ?
C4 Tm1 I1 109.77(7) . . ?
C8 Tm1 I1 109.16(8) . . ?
C9 Tm1 I1 135.03(7) . . ?
C7 Tm1 I1 82.99(7) . . ?
C2 Tm1 I1 87.11(7) . . ?
C3 Tm1 I1 83.10(7) . . ?
C5 C1 C2 107.4(3) . . ?
C5 C1 C11 123.5(3) . . ?
C2 C1 C11 127.4(3) . . ?
C5 C1 Tm1 72.52(16) . . ?
C2 C1 Tm1 76.14(16) . . ?
C11 C1 Tm1 128.73(19) . . ?
C1 C2 C3 107.7(3) . . ?
C1 C2 C21 128.3(3) . . ?
C3 C2 C21 123.8(3) . . ?
C1 C2 Tm1 72.62(15) . . ?
C3 C2 Tm1 74.86(15) . . ?
C21 C2 Tm1 122.33(19) . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 C31 129.5(3) . . ?
C2 C3 C31 122.5(3) . . ?
C4 C3 Tm1 72.65(15) . . ?
C2 C3 Tm1 73.74(15) . . ?
C31 C3 Tm1 125.9(2) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 C41 123.8(3) . . ?
C3 C4 C41 126.9(3) . . ?
C5 C4 Tm1 72.03(16) . . ?
C3 C4 Tm1 76.30(16) . . ?
C41 C4 Tm1 128.88(18) . . ?
C4 C5 C1 109.8(3) . . ?
C4 C5 Tm1 76.54(17) . . ?
C1 C5 Tm1 76.02(17) . . ?
C10 C6 C7 108.0(3) . . ?
C10 C6 C61 124.1(3) . . ?
C7 C6 C61 127.8(3) . . ?
C10 C6 Tm1 73.53(15) . . ?
C7 C6 Tm1 75.97(16) . . ?
C61 C6 Tm1 118.67(18) . . ?
C6 C7 C8 106.8(3) . . ?
C6 C7 C71 120.5(3) . . ?
C8 C7 C71 131.1(3) . . ?
C6 C7 Tm1 72.33(15) . . ?
C8 C7 Tm1 74.00(16) . . ?
C71 C7 Tm1 130.1(2) . . ?
C9 C8 C7 109.2(3) . . ?
C9 C8 C81 120.9(3) . . ?
C7 C8 C81 129.8(3) . . ?
C9 C8 Tm1 74.53(16) . . ?
C7 C8 Tm1 74.57(16) . . ?
C81 C8 Tm1 114.59(18) . . ?
C8 C9 C10 107.0(3) . . ?
C8 C9 C91 126.8(3) . . ?
C10 C9 C91 123.7(3) . . ?
C8 C9 Tm1 74.28(18) . . ?
C10 C9 Tm1 71.93(17) . . ?
C91 C9 Tm1 133.22(19) . . ?
C6 C10 C9 108.9(3) . . ?
C6 C10 Tm1 74.72(17) . . ?
C9 C10 Tm1 76.46(18) . . ?
C12 C11 C1 114.5(3) . . ?
C12 C11 C13 108.5(4) . . ?
C1 C11 C13 109.3(3) . . ?
C2 C21 C22 116.8(3) . . ?
C2 C21 C23 111.4(3) . . ?
C22 C21 C23 108.0(3) . . ?
C32 C31 C3 117.6(3) . . ?
C32 C31 C33 109.8(3) . . ?
C3 C31 C33 110.6(3) . . ?
C43 C41 C4 109.0(3) . . ?
C43 C41 C42 108.6(3) . . ?
C4 C41 C42 114.7(3) . . ?
C6 C61 C63 112.0(3) . . ?
C6 C61 C62 111.9(3) . . ?
C63 C61 C62 108.7(3) . . ?
C72 C71 C7 121.2(3) . . ?
C72 C71 C73 109.4(3) . . ?
C7 C71 C73 108.6(3) . . ?
C8 C81 C83 115.7(3) . . ?
C8 C81 C82 111.7(3) . . ?
C83 C81 C82 112.1(3) . . ?
C92 C91 C9 114.2(3) . . ?
C92 C91 C93 109.2(3) . . ?
C9 C91 C93 108.2(3) . . ?
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
Tm1 C5 2.576(3) . ?
Tm1 C10 2.582(3) . ?
Tm1 C6 2.597(3) . ?
Tm1 C1 2.620(3) . ?
Tm1 C4 2.633(3) . ?
Tm1 C8 2.637(3) . ?
Tm1 C9 2.640(3) . ?
Tm1 C7 2.645(3) . ?
Tm1 C2 2.666(3) . ?
Tm1 C3 2.680(3) . ?
Tm1 I1 2.8866(3) . ?
C1 C5 1.409(5) . ?
C1 C2 1.424(5) . ?
C1 C11 1.520(4) . ?
C2 C3 1.447(4) . ?
C2 C21 1.520(5) . ?
C3 C4 1.423(4) . ?
C3 C31 1.523(4) . ?
C4 C5 1.412(5) . ?
C4 C41 1.525(4) . ?
C6 C10 1.416(5) . ?
C6 C7 1.433(4) . ?
C6 C61 1.500(4) . ?
C7 C8 1.431(5) . ?
C7 C71 1.530(5) . ?
C8 C9 1.418(5) . ?
C8 C81 1.526(4) . ?
C9 C10 1.424(4) . ?
C9 C91 1.525(5) . ?
C11 C12 1.524(5) . ?
C11 C13 1.538(5) . ?
C21 C22 1.524(5) . ?
C21 C23 1.544(5) . ?
C31 C32 1.519(5) . ?
C31 C33 1.533(5) . ?
C41 C43 1.517(5) . ?
C41 C42 1.518(5) . ?
C61 C63 1.526(4) . ?
C61 C62 1.536(4) . ?
C71 C72 1.517(5) . ?
C71 C73 1.545(5) . ?
C81 C83 1.538(4) . ?
C81 C82 1.528(5) . ?
C91 C92 1.519(5) . ?
C91 C93 1.533(5) . ?
