#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:18:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178844 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/98/4109858.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_4109858
loop_
_publ_author_name
'Zhongliang Zhu'
'Marcin Brynda'
'Robert J. Wright'
'Roland C. Fischer'
'W. Alexander Merrill'
'Eric Rivard'
'Robert Wolf'
'James C. Fettinger'
'Marilyn M. Olmstead'
'Philip P. Power'
_publ_contact_author_address
;
Department of Chemistry
University of California
Davis
CA 95616
UNITED STATES OF AMERICA
;
_publ_contact_author_email       PPPOWER@UCDAVIS.EDU
_publ_contact_author_name        'P. P. Power'
_publ_section_title
;
 Synthesis and Characterization of the Homologous M-M Bonded Series
 Ar'MMAr' (M = Zn, Cd, or Hg; Ar' = C6H3-2,6-(C6H3-2,6-Pri2)2) and Related
 Arylmetal Halides and Hydride Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10847
_journal_page_last               10857
_journal_paper_doi               10.1021/ja072682x
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C60 H74 Cd2, 3(C6 H6)'
_chemical_formula_sum            'C78 H92 Cd2'
_chemical_formula_weight         1254.32
_chemical_name_common            'Compound 5'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.5340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2430(9)
_cell_length_b                   17.3351(11)
_cell_length_c                   15.0018(9)
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.35
_cell_volume                     3414.4(4)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2005)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART1000'
_diffrn_measurement_method       'ω and φ'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15468
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS 2006/1 (Sheldrick, 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.8068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2872
_reflns_number_total             4050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072682xsi20070417_053248_4.cif
_cod_data_source_block           jf1412cff
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4109858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cd1 Cd 0.44906(9) 0.5000 0.398401(19) 0.06389(17) Uani 1 2 d S
C1 C 0.3601(8) 0.5000 0.2331(3) 0.0265(11) Uani 1 2 d S
C2 C 0.3974(8) 0.4561(6) 0.1815(9) 0.036(3) Uani 0.50 1 d PU
C3 C 0.3409(12) 0.4557(8) 0.0732(12) 0.042(3) Uani 0.50 1 d PU
H3 H 0.3613 0.4234 0.0366 0.050 Uiso 0.50 1 calc PR
C4 C 0.2588(10) 0.5000 0.0207(3) 0.0523(11) Uani 1 2 d S
H4 H 0.2242 0.4997 -0.0520 0.063 Uiso 1 2 calc SR
C5 C 0.2225(10) 0.5476(8) 0.0721(12) 0.036(3) Uani 0.50 1 d P
H5 H 0.1638 0.5781 0.0350 0.043 Uiso 0.50 1 calc PR
C6 C 0.2780(7) 0.5472(5) 0.1805(7) 0.029(2) Uani 0.50 1 d PU
C7 C 0.2490(6) 0.5941(4) 0.2422(6) 0.035(3) Uani 0.50 1 d PGD
C8 C 0.2832(6) 0.6695(4) 0.2701(7) 0.046(4) Uani 0.50 1 d PGD
C9 C 0.2604(7) 0.7102(4) 0.3357(8) 0.055(4) Uani 0.50 1 d PGD
H9 H 0.2835 0.7611 0.3545 0.066 Uiso 0.50 1 calc PR
C10 C 0.2034(7) 0.6755(5) 0.3733(7) 0.068(5) Uani 0.50 1 d PGD
H10 H 0.1880 0.7030 0.4176 0.082 Uiso 0.50 1 calc PR
C11 C 0.1692(7) 0.6001(5) 0.3454(8) 0.058(5) Uani 0.50 1 d PGD
H11 H 0.1307 0.5767 0.3708 0.069 Uiso 0.50 1 calc PR
C12 C 0.1920(7) 0.5594(4) 0.2798(8) 0.045(4) Uani 0.50 1 d PGDU
C13 C 0.3442(10) 0.7070(7) 0.2272(10) 0.078(7) Uani 0.50 1 d PD
H13 H 0.3518 0.6683 0.1830 0.093 Uiso 0.50 1 calc PR
C14 C 0.4491(12) 0.7279(10) 0.3126(15) 0.116(9) Uani 0.50 1 d PD
H14A H 0.4850 0.7547 0.2839 0.174 Uiso 0.50 1 calc PR
H14B H 0.4860 0.6813 0.3473 0.174 Uiso 0.50 1 calc PR
H14C H 0.4442 0.7611 0.3620 0.174 Uiso 0.50 1 calc PR
C15 C 0.2887(11) 0.7761(10) 0.1594(16) 0.124(9) Uani 0.50 1 d PD
H15A H 0.3317 0.8009 0.1376 0.185 Uiso 0.50 1 calc PR
H15B H 0.2729 0.8125 0.1984 0.185 Uiso 0.50 1 calc PR
H15C H 0.2261 0.7590 0.0990 0.185 Uiso 0.50 1 calc PR
C16 C 0.1507(9) 0.4775(5) 0.2519(10) 0.043(4) Uani 0.50 1 d PD
H16 H 0.1785 0.4545 0.2110 0.052 Uiso 0.50 1 calc PR
C17 C 0.0348(8) 0.4787(9) 0.1833(12) 0.064(6) Uani 0.50 1 d PD
H17A H 0.0096 0.4263 0.1658 0.096 Uiso 0.50 1 calc PR
H17B H 0.0159 0.5072 0.1204 0.096 Uiso 0.50 1 calc PR
H17C H 0.0054 0.5034 0.2201 0.096 Uiso 0.50 1 calc PR
C18 C 0.1839(14) 0.4273(13) 0.3459(13) 0.089(7) Uani 0.50 1 d PD
H18A H 0.1493 0.3780 0.3246 0.133 Uiso 0.50 1 calc PR
H18B H 0.1667 0.4525 0.3928 0.133 Uiso 0.50 1 calc PR
H18C H 0.2569 0.4193 0.3807 0.133 Uiso 0.50 1 calc PR
C19 C 0.4944(4) 0.4061(4) 0.2432(6) 0.037(3) Uani 0.50 1 d PGD
C20 C 0.4843(5) 0.3308(5) 0.2685(8) 0.046(3) Uani 0.50 1 d PGD
C21 C 0.5704(7) 0.2882(4) 0.3351(9) 0.061(5) Uani 0.50 1 d PGD
H21 H 0.5636 0.2373 0.3522 0.073 Uiso 0.50 1 calc PR
C22 C 0.6666(5) 0.3210(4) 0.3764(7) 0.056(4) Uani 0.50 1 d PGD
H22 H 0.7248 0.2923 0.4215 0.067 Uiso 0.50 1 calc PR
C23 C 0.6766(4) 0.3964(4) 0.3512(7) 0.041(4) Uani 0.50 1 d PGD
H23 H 0.7416 0.4186 0.3791 0.049 Uiso 0.50 1 calc PR
C24 C 0.5905(5) 0.4389(3) 0.2846(7) 0.036(3) Uani 0.50 1 d PGD
C25 C 0.3819(7) 0.2902(7) 0.2297(9) 0.048(4) Uani 0.50 1 d PD
H25 H 0.3272 0.3267 0.1844 0.057 Uiso 0.50 1 calc PR
C26 C 0.3651(14) 0.2675(9) 0.3173(11) 0.096(7) Uani 0.50 1 d PD
H26A H 0.2983 0.2443 0.2892 0.144 Uiso 0.50 1 calc PR
H26B H 0.3693 0.3131 0.3569 0.144 Uiso 0.50 1 calc PR
H26C H 0.4169 0.2308 0.3620 0.144 Uiso 0.50 1 calc PR
C27 C 0.3723(18) 0.2184(8) 0.1650(15) 0.115(9) Uani 0.50 1 d PD
H27A H 0.3019 0.2014 0.1276 0.173 Uiso 0.50 1 calc PR
H27B H 0.4149 0.1775 0.2105 0.173 Uiso 0.50 1 calc PR
H27C H 0.3940 0.2311 0.1162 0.173 Uiso 0.50 1 calc PR
C28 C 0.6066(9) 0.5203(5) 0.2583(9) 0.046(5) Uani 0.50 1 d PD
H28 H 0.5386 0.5447 0.2182 0.055 Uiso 0.50 1 calc PR
C29 C 0.6698(11) 0.5697(7) 0.3533(9) 0.051(4) Uani 0.50 1 d PD
H29A H 0.6819 0.6196 0.3323 0.077 Uiso 0.50 1 calc PR
H29B H 0.7344 0.5445 0.3981 0.077 Uiso 0.50 1 calc PR
H29C H 0.6335 0.5767 0.3903 0.077 Uiso 0.50 1 calc PR
C30 C 0.6529(15) 0.5187(8) 0.1890(12) 0.065(5) Uani 0.50 1 d PD
H30A H 0.6112 0.4868 0.1288 0.097 Uiso 0.50 1 calc PR
H30B H 0.7212 0.4975 0.2273 0.097 Uiso 1 2 calc SR
H30C H 0.6557 0.5708 0.1669 0.097 Uiso 0.50 1 calc PR
C41 C 0.5857(11) 0.2144(6) 0.0927(7) 0.073(5) Uani 0.50 1 d PG
H41 H 0.6160 0.1916 0.1587 0.088 Uiso 0.50 1 calc PR
C42 C 0.5874(10) 0.2940(5) 0.0832(7) 0.075(5) Uani 0.50 1 d PG
H42 H 0.6189 0.3251 0.1428 0.090 Uiso 0.50 1 calc PR
C43 C 0.5425(9) 0.3277(5) -0.0143(7) 0.066(4) Uani 0.50 1 d PG
H43 H 0.5437 0.3816 -0.0207 0.079 Uiso 0.50 1 calc PR
C44 C 0.4959(10) 0.2817(5) -0.1023(7) 0.087(6) Uani 0.50 1 d PG
H44 H 0.4655 0.3044 -0.1683 0.104 Uiso 0.50 1 calc PR
C45 C 0.4942(9) 0.2020(5) -0.0929(7) 0.063(4) Uani 0.50 1 d PG
H45 H 0.4626 0.1709 -0.1524 0.076 Uiso 0.50 1 calc PR
C46 C 0.5391(10) 0.1684(5) 0.0047(8) 0.073(4) Uani 0.50 1 d PG
H46 H 0.5379 0.1145 0.0111 0.087 Uiso 0.50 1 calc PR
C61 C 0.5000 0.0784(3) 0.5000 0.0792(17) Uani 1 2 d S
H61 H 0.5000 0.1326 0.5000 0.095 Uiso 1 2 calc SR
C62 C 0.4571(9) 0.0402(2) 0.4090(3) 0.0764(12) Uani 1 1 d .
H62 H 0.4274 0.0675 0.3462 0.092 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'
Cd Cd -0.8075 1.2024 '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_3
C1 Cd1 Cd1 177.5(3) 5_666
C6 C1 C2 121.3(4) .
C6 C1 Cd1 121.8(6) .
C2 C1 Cd1 116.5(6) .
C1 C2 C3 117.5(9) .
C1 C2 C19 120.5(9) .
C3 C2 C19 121.9(10) .
C4 C3 C2 121.5(11) .
C4 C3 H3 119.2 .
C2 C3 H3 119.2 .
C3 C4 C5 121.5(4) .
C3 C4 H4 119.3 .
C5 C4 H4 119.2 .
C6 C5 C4 117.1(11) .
C6 C5 H5 121.4 .
C4 C5 H5 121.4 .
C1 C6 C5 120.7(10) .
C1 C6 C7 116.9(7) .
C5 C6 C7 122.4(9) .
C8 C7 C12 120.0 .
C8 C7 C6 121.8(6) .
C12 C7 C6 118.0(6) .
C7 C8 C9 120.0 .
C7 C8 C13 119.4(7) .
C9 C8 C13 120.6(7) .
C8 C9 C10 120.0 .
C8 C9 H9 120.0 .
C10 C9 H9 120.0 .
C11 C10 C9 120.0 .
C11 C10 H10 120.0 .
C9 C10 H10 120.0 .
C10 C11 C12 120.0 .
C10 C11 H11 120.0 .
C12 C11 H11 120.0 .
C11 C12 C7 120.0 .
C11 C12 C16 116.8(7) .
C7 C12 C16 123.2(7) .
C14 C13 C8 111.0(13) .
C14 C13 C15 111.8(8) .
C8 C13 C15 111.6(11) .
C14 C13 H13 107.4 .
C8 C13 H13 107.4 .
C15 C13 H13 107.4 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C18 C16 C12 112.6(13) .
C18 C16 C17 111.2(7) .
C12 C16 C17 110.4(9) .
C18 C16 H16 107.5 .
C12 C16 H16 107.5 .
C17 C16 H16 107.5 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 C24 120.0 .
C20 C19 C2 119.0(7) .
C24 C19 C2 120.5(7) .
C21 C20 C19 120.0 .
C21 C20 C25 115.9(7) .
C19 C20 C25 124.1(7) .
C20 C21 C22 120.0 .
C20 C21 H21 120.0 .
C22 C21 H21 120.0 .
C23 C22 C21 120.0 .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C22 C23 C24 120.0 .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C23 C24 C19 120.0 .
C23 C24 C28 117.5(6) .
C19 C24 C28 122.5(6) .
C26 C25 C20 112.2(10) .
C26 C25 C27 109.5(7) .
C20 C25 C27 111.3(11) .
C26 C25 H25 107.9 .
C20 C25 H25 107.9 .
C27 C25 H25 107.9 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C29 C28 C24 113.0(9) .
C29 C28 C30 110.9(7) .
C24 C28 C30 110.6(9) .
C29 C28 H28 107.4 .
C24 C28 H28 107.4 .
C30 C28 H28 107.3 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C42 C41 C46 120.0 .
C42 C41 H41 120.0 .
C46 C41 H41 120.0 .
C41 C42 C43 120.0 .
C41 C42 H42 120.0 .
C43 C42 H42 120.0 .
C44 C43 C42 120.0 .
C44 C43 H43 120.0 .
C42 C43 H43 120.0 .
C45 C44 C43 120.0 .
C45 C44 H44 120.0 .
C43 C44 H44 120.0 .
C44 C45 C46 120.0 .
C44 C45 H45 120.0 .
C46 C45 H45 120.0 .
C45 C46 C41 120.0 .
C45 C46 H46 120.0 .
C41 C46 H46 120.0 .
C62 C61 H61 119.4 .
C61 C62 H62 120.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 C1 2.138(3) .
Cd1 Cd1 2.6256(5) 5_666
C1 C6 1.362(12) .
C1 C2 1.397(14) .
C2 C3 1.40(2) .
C2 C19 1.550(10) .
C3 C4 1.332(19) .
C3 H3 0.9400 .
C4 C5 1.419(18) .
C4 H4 0.9400 .
C5 C6 1.401(18) .
C5 H5 0.9400 .
C6 C7 1.459(12) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 C13 1.520(9) .
C9 C10 1.3900 .
C9 H9 0.9400 .
C10 C11 1.3900 .
C10 H10 0.9400 .
C11 C12 1.3900 .
C11 H11 0.9400 .
C12 C16 1.523(7) .
C13 C14 1.499(9) .
C13 C15 1.521(9) .
C13 H13 0.9900 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 C18 1.509(9) .
C16 C17 1.527(8) .
C16 H16 0.9900 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 C25 1.533(7) .
C21 C22 1.3900 .
C21 H21 0.9400 .
C22 C23 1.3900 .
C22 H22 0.9400 .
C23 C24 1.3900 .
C23 H23 0.9400 .
C24 C28 1.518(8) .
C25 C26 1.513(9) .
C25 C27 1.538(8) .
C25 H25 0.9900 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 C29 1.516(8) .
C28 C30 1.524(8) .
C28 H28 0.9900 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 H41 0.9400 .
C42 C43 1.3900 .
C42 H42 0.9400 .
C43 C44 1.3900 .
C43 H43 0.9400 .
C44 C45 1.3900 .
C44 H44 0.9400 .
C45 C46 1.3900 .
C45 H45 0.9400 .
C46 H46 0.9400 .
C61 C62 1.351(4) .
C61 H61 0.9400 .
C62 H62 0.9400 .
