#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052044.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_7052044
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         'C40 H72 Cl2 O4 Yb2'
_chemical_formula_sum            'C40 H72 Cl2 O4 Yb2'
_chemical_formula_weight         1033.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.604(7)
_cell_angle_beta                 109.604(7)
_cell_angle_gamma                109.604(7)
_cell_formula_units_Z            3
_cell_length_a                   16.2836(11)
_cell_length_b                   16.2836(11)
_cell_length_c                   16.2836(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     3307.3(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       Phi-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  0.2189
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46593
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.371
_exptl_absorpt_correction_T_max  0.39087
_exptl_absorpt_correction_T_min  0.22160
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABST/PLATON 98)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0422
_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)+(0.0000P)²+1.3688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3674
_reflns_number_total             4177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603701a.txt
_cod_data_source_block           0168
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 
;
_cod_original_sg_symbol_Hall     -p3*
_cod_original_sg_symbol_H-M      r-3:r
_cod_database_code               7052044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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
Yb1 Yb 0.579083(14) 0.632430(13) 0.050812(14) 0.02815(9) Uani 1 d . . .
Cl1 Cl 0.54813(12) 0.71521(11) 0.18911(11) 0.0513(3) Uani 1 d . . .
O1 O 0.7298(3) 0.6717(3) 0.1839(3) 0.0422(8) Uani 1 d . . .
O2 O 0.5771(2) 0.4932(2) 0.0391(3) 0.0349(7) Uani 1 d . . .
C1 C 0.6080(4) 0.6524(4) -0.0951(4) 0.0363(10) Uani 1 d . . .
C2 C 0.7029(4) 0.7256(4) -0.0051(4) 0.0361(10) Uani 1 d . . .
C3 C 0.6877(4) 0.7977(4) 0.0562(4) 0.0379(10) Uani 1 d . . .
H3 H 0.7369 0.8524 0.1205 0.045 Uiso 1 calc R . .
C4 C 0.5872(4) 0.7743(4) 0.0051(4) 0.0370(10) Uani 1 d . . .
C5 C 0.5389(4) 0.6844(4) -0.0852(4) 0.0371(10) Uani 1 d . . .
H5 H 0.4705 0.6499 -0.1328 0.044 Uiso 1 calc R . .
C6 C 0.7856(5) 0.7609(5) 0.2811(5) 0.0672(18) Uani 1 d . . .
H6A H 0.7637 0.7463 0.3250 0.101 Uiso 1 calc R . .
H6B H 0.7741 0.8130 0.2745 0.101 Uiso 1 calc R . .
H6C H 0.8563 0.7833 0.3092 0.101 Uiso 1 calc R . .
C7 C 0.7373(4) 0.5886(4) 0.1909(5) 0.0487(13) Uani 1 d . . .
H7A H 0.7157 0.5765 0.2365 0.058 Uiso 1 calc R . .
H7B H 0.8066 0.6032 0.2163 0.058 Uiso 1 calc R . .
C8 C 0.6701(4) 0.4977(4) 0.0866(5) 0.0444(12) Uani 1 d . . .
H8A H 0.7030 0.5015 0.0471 0.053 Uiso 1 calc R . .
H8B H 0.6581 0.4369 0.0905 0.053 Uiso 1 calc R . .
C11 C 0.5750(5) 0.5667(5) -0.1977(4) 0.0474(12) Uani 1 d . . .
C12 C 0.5830(6) 0.6120(6) -0.2659(5) 0.073(2) Uani 1 d . . .
H12A H 0.5398 0.6404 -0.2737 0.109 Uiso 1 calc R . .
H12B H 0.5626 0.5600 -0.3308 0.109 Uiso 1 calc R . .
H12C H 0.6515 0.6640 -0.2355 0.109 Uiso 1 calc R . .
C13 C 0.6318(6) 0.5081(5) -0.1948(5) 0.0696(18) Uani 1 d . . .
H13A H 0.7015 0.5526 -0.1702 0.104 Uiso 1 calc R . .
H13B H 0.6023 0.4533 -0.2616 0.104 Uiso 1 calc R . .
H13C H 0.6270 0.4820 -0.1508 0.104 Uiso 1 calc R . .
C14 C 0.4626(5) 0.4866(5) -0.2507(4) 0.0578(15) Uani 1 d . . .
H14A H 0.4519 0.4608 -0.2079 0.087 Uiso 1 calc R . .
H14B H 0.4441 0.4324 -0.3133 0.087 Uiso 1 calc R . .
H14C H 0.4219 0.5168 -0.2637 0.087 Uiso 1 calc R . .
C21 C 0.8134(4) 0.7484(5) 0.0252(5) 0.0493(13) Uani 1 d . . .
C22 C 0.8375(6) 0.7649(6) -0.0532(7) 0.074(2) Uani 1 d . . .
H22A H 0.8213 0.8137 -0.0628 0.111 Uiso 1 calc R . .
H22B H 0.7982 0.7021 -0.1161 0.111 Uiso 1 calc R . .
H22C H 0.9080 0.7891 -0.0298 0.111 Uiso 1 calc R . .
C23 C 0.8360(5) 0.6688(5) 0.0393(6) 0.0618(17) Uani 1 d . . .
H23A H 0.9041 0.6874 0.0548 0.093 Uiso 1 calc R . .
H23B H 0.7902 0.6045 -0.0217 0.093 Uiso 1 calc R . .
H23C H 0.8279 0.6646 0.0938 0.093 Uiso 1 calc R . .
C24 C 0.8885(5) 0.8462(5) 0.1256(6) 0.074(2) Uani 1 d . . .
H24A H 0.8728 0.8416 0.1763 0.110 Uiso 1 calc R . .
H24B H 0.8845 0.9014 0.1190 0.110 Uiso 1 calc R . .
H24C H 0.9556 0.8575 0.1450 0.110 Uiso 1 calc R . .
C41 C 0.5463(4) 0.8453(4) 0.0322(5) 0.0467(13) Uani 1 d . . .
C42 C 0.5545(7) 0.8989(6) -0.0291(7) 0.077(2) Uani 1 d . . .
H42A H 0.5352 0.9489 -0.0106 0.115 Uiso 1 calc R . .
H42B H 0.5104 0.8503 -0.0998 0.115 Uiso 1 calc R . .
H42C H 0.6228 0.9309 -0.0148 0.115 Uiso 1 calc R . .
C43 C 0.6072(5) 0.9229(4) 0.1441(5) 0.0617(17) Uani 1 d . . .
H43A H 0.6074 0.8890 0.1823 0.092 Uiso 1 calc R . .
H43B H 0.5775 0.9639 0.1586 0.092 Uiso 1 calc R . .
H43C H 0.6754 0.9650 0.1622 0.092 Uiso 1 calc R . .
C44 C 0.4352(4) 0.7860(5) 0.0010(5) 0.0558(15) Uani 1 d . . .
H44A H 0.4294 0.7529 0.0394 0.084 Uiso 1 calc R . .
H44B H 0.3966 0.7364 -0.0696 0.084 Uiso 1 calc R . .
H44C H 0.4099 0.8316 0.0138 0.084 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'
O O 0.0106 0.0060 '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'
Yb Yb -0.3850 5.5486 '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
O2 Yb1 O2 70.36(12) 4_665 . ?
O2 Yb1 O1 134.67(12) 4_665 . ?
O2 Yb1 O1 69.69(12) . . ?
O2 Yb1 Cl1 90.90(10) 4_665 . ?
O2 Yb1 Cl1 111.73(9) . . ?
O1 Yb1 Cl1 84.66(9) . . ?
O2 Yb1 C5 88.67(14) 4_665 . ?
O2 Yb1 C5 130.02(15) . . ?
O1 Yb1 C5 134.17(14) . . ?
Cl1 Yb1 C5 113.48(11) . . ?
O2 Yb1 C4 108.81(14) 4_665 . ?
O2 Yb1 C4 158.76(14) . . ?
O1 Yb1 C4 116.21(14) . . ?
Cl1 Yb1 C4 89.42(11) . . ?
C5 Yb1 C4 30.85(16) . . ?
O2 Yb1 C3 138.19(14) 4_665 . ?
O2 Yb1 C3 140.25(13) . . ?
O1 Yb1 C3 87.04(14) . . ?
Cl1 Yb1 C3 97.00(11) . . ?
C5 Yb1 C3 50.59(16) . . ?
C4 Yb1 C3 30.92(15) . . ?
O2 Yb1 C1 100.35(14) 4_665 . ?
O2 Yb1 C1 107.03(13) . . ?
O1 Yb1 C1 111.06(14) . . ?
Cl1 Yb1 C1 141.19(10) . . ?
C5 Yb1 C1 31.31(14) . . ?
C4 Yb1 C1 51.78(15) . . ?
C3 Yb1 C1 51.09(16) . . ?
O2 Yb1 C2 131.04(14) 4_665 . ?
O2 Yb1 C2 112.32(13) . . ?
O1 Yb1 C2 84.25(14) . . ?
Cl1 Yb1 C2 127.00(11) . . ?
C5 Yb1 C2 50.76(15) . . ?
C4 Yb1 C2 51.27(14) . . ?
C3 Yb1 C2 30.81(15) . . ?
C1 Yb1 C2 30.72(16) . . ?
O2 Yb1 C8 93.69(12) 4_665 . ?
O2 Yb1 C8 23.33(12) . . ?
O1 Yb1 C8 48.53(13) . . ?
Cl1 Yb1 C8 112.87(12) . . ?
C5 Yb1 C8 133.54(15) . . ?
C4 Yb1 C8 148.30(14) . . ?
C3 Yb1 C8 120.00(14) . . ?
C1 Yb1 C8 103.40(15) . . ?
C2 Yb1 C8 97.12(14) . . ?
O2 Yb1 Yb1 35.25(7) 4_665 4_665 ?
O2 Yb1 Yb1 35.11(8) . 4_665 ?
O1 Yb1 Yb1 102.51(9) . 4_665 ?
Cl1 Yb1 Yb1 103.68(4) . 4_665 ?
C5 Yb1 Yb1 112.33(12) . 4_665 ?
C4 Yb1 Yb1 140.18(12) . 4_665 ?
C3 Yb1 Yb1 157.87(11) . 4_665 ?
C1 Yb1 Yb1 106.81(11) . 4_665 ?
C2 Yb1 Yb1 129.32(11) . 4_665 ?
C8 Yb1 Yb1 58.44(10) . 4_665 ?
C6 O1 C7 111.6(5) . . ?
C6 O1 Yb1 122.9(3) . . ?
C7 O1 Yb1 117.1(3) . . ?
C8 O2 Yb1 131.7(3) . 4_665 ?
C8 O2 Yb1 118.7(3) . . ?
Yb1 O2 Yb1 109.64(12) 4_665 . ?
C5 C1 C2 105.9(4) . . ?
C5 C1 C11 119.0(5) . . ?
C2 C1 C11 133.9(5) . . ?
C5 C1 Yb1 71.2(3) . . ?
C2 C1 Yb1 75.9(3) . . ?
C11 C1 Yb1 126.7(3) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 C21 119.0(5) . . ?
C1 C2 C21 132.8(5) . . ?
C3 C2 Yb1 71.8(3) . . ?
C1 C2 Yb1 73.4(3) . . ?
C21 C2 Yb1 128.8(3) . . ?
C4 C3 C2 109.8(5) . . ?
C4 C3 Yb1 74.5(3) . . ?
C2 C3 Yb1 77.4(3) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
Yb1 C3 H3 115.0 . . ?
C5 C4 C3 106.1(4) . . ?
C5 C4 C41 126.4(5) . . ?
C3 C4 C41 126.1(5) . . ?
C5 C4 Yb1 73.0(3) . . ?
C3 C4 Yb1 74.6(3) . . ?
C41 C4 Yb1 128.0(3) . . ?
C4 C5 C1 110.9(5) . . ?
C4 C5 Yb1 76.2(3) . . ?
C1 C5 Yb1 77.5(3) . . ?
C4 C5 H5 124.5 . . ?
C1 C5 H5 124.5 . . ?
Yb1 C5 H5 113.6 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 107.2(4) . . ?
O1 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
O2 C8 C7 110.0(4) . . ?
O2 C8 Yb1 38.01(18) . . ?
C7 C8 Yb1 81.9(3) . . ?
O2 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
Yb1 C8 H8A 97.1 . . ?
O2 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
Yb1 C8 H8B 145.7 . . ?
H8A C8 H8B 108.2 . . ?
C1 C11 C13 115.9(5) . . ?
C1 C11 C12 107.6(5) . . ?
C13 C11 C12 111.0(5) . . ?
C1 C11 C14 110.6(4) . . ?
C13 C11 C14 105.4(5) . . ?
C12 C11 C14 105.9(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C21 C23 105.3(6) . . ?
C24 C21 C22 106.4(6) . . ?
C23 C21 C22 110.2(5) . . ?
C24 C21 C2 110.3(5) . . ?
C23 C21 C2 115.2(4) . . ?
C22 C21 C2 109.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C41 C4 111.9(5) . . ?
C43 C41 C44 109.4(5) . . ?
C4 C41 C44 111.1(4) . . ?
C43 C41 C42 109.7(5) . . ?
C4 C41 C42 105.8(4) . . ?
C44 C41 C42 108.8(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Yb1 O2 2.191(3) 4_665 ?
Yb1 O2 2.198(3) . ?
Yb1 O1 2.362(3) . ?
Yb1 Cl1 2.5145(13) . ?
Yb1 C5 2.590(5) . ?
Yb1 C4 2.630(4) . ?
Yb1 C3 2.631(5) . ?
Yb1 C1 2.671(4) . ?
Yb1 C2 2.703(4) . ?
Yb1 C8 3.133(4) . ?
Yb1 Yb1 3.5874(8) 4_665 ?
O1 C6 1.431(7) . ?
O1 C7 1.437(6) . ?
O2 C8 1.414(5) . ?
O2 Yb1 2.191(3) 4_665 ?
C1 C5 1.422(7) . ?
C1 C2 1.424(7) . ?
C1 C11 1.536(7) . ?
C2 C3 1.419(7) . ?
C2 C21 1.566(7) . ?
C3 C4 1.403(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(7) . ?
C4 C41 1.532(6) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.501(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C13 1.536(8) . ?
C11 C12 1.540(8) . ?
C11 C14 1.542(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C24 1.520(9) . ?
C21 C23 1.527(8) . ?
C21 C22 1.533(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C41 C43 1.518(9) . ?
C41 C44 1.531(8) . ?
C41 C42 1.539(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
