#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:30:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179483 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/80/4338061.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_4338061
loop_
_publ_author_name
'Adelani, Pius O.'
'Cook, Nathaniel D.'
'Babo, Jean-Marie'
'Burns, Peter C.'
_publ_section_title
;
 Incorporation of cu(2+) ions into nanotubular uranyl diphosphonates.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4169
_journal_page_last               4176
_journal_paper_doi               10.1021/ic500220d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H19 Cu N2 O17 P4 U2'
_chemical_formula_sum            'C28 H19 Cu N2 O17 P4 U2'
_chemical_formula_weight         1318.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.948(2)
_cell_angle_beta                 98.273(2)
_cell_angle_gamma                109.090(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2355(18)
_cell_length_b                   11.278(2)
_cell_length_c                   18.640(4)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.34
_cell_volume                     1801.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21307
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.807
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.480
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8202
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                6064
_reflns_number_total             8202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500220d_si_002.cif
_cod_data_source_block           p-1a
_cod_depositor_comments
'Adding full bibliography for 4338061--4338063.cif.'
_cod_database_code               4338061
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
U1 U 0.59184(3) 0.45743(2) 0.313426(15) 0.01540(8) Uani 1 1 d .
U2 U 0.65801(3) -0.02313(2) 0.309517(15) 0.01522(8) Uani 1 1 d .
Cu1 Cu 0.13124(10) -0.04595(8) 0.38221(5) 0.0169(2) Uani 1 1 d .
P1 P 0.3540(2) 0.13206(17) 0.28605(10) 0.0135(4) Uani 1 1 d .
P2 P 0.1244(2) 0.23227(17) -0.28114(10) 0.0138(4) Uani 1 1 d .
P3 P 0.3492(2) -0.33573(17) 0.28874(11) 0.0170(4) Uani 1 1 d .
P4 P 0.1206(2) -0.30453(18) -0.28546(11) 0.0180(4) Uani 1 1 d .
O1 O 0.6329(6) 0.4970(5) 0.4087(3) 0.0268(13) Uani 1 1 d .
O2 O 0.5499(6) 0.4158(5) 0.2179(3) 0.0231(12) Uani 1 1 d .
O3 O 0.6995(6) 0.0149(5) 0.4068(3) 0.0239(12) Uani 1 1 d .
O4 O 0.6205(6) -0.0645(5) 0.2138(3) 0.0222(12) Uani 1 1 d .
O5 O 0.4206(6) 0.2669(4) 0.3272(3) 0.0188(11) Uani 1 1 d .
O6 O 0.4772(6) 0.0695(5) 0.2967(3) 0.0252(13) Uani 1 1 d .
O7 O 0.2041(5) 0.0565(4) 0.3090(3) 0.0186(11) Uani 1 1 d .
O8 O -0.0490(5) 0.2057(4) -0.3102(2) 0.0150(10) Uani 1 1 d .
O9 O 0.2241(6) 0.3614(5) -0.2960(3) 0.0244(12) Uani 1 1 d .
O10 O 0.1674(6) 0.1268(5) -0.3181(3) 0.0205(12) Uani 1 1 d .
O11 O 0.4550(6) -0.2056(5) 0.3226(3) 0.0234(12) Uani 1 1 d .
O12 O 0.1907(6) -0.3671(4) 0.3201(3) 0.0210(12) Uani 1 1 d .
O13 O 0.4115(6) -0.4402(5) 0.3045(3) 0.0255(13) Uani 1 1 d .
O14 O -0.0577(6) -0.3724(5) -0.3164(3) 0.0242(12) Uani 1 1 d .
O15 O 0.2108(6) -0.3731(5) -0.3218(3) 0.0253(13) Uani 1 1 d .
O16 O 0.1577(6) -0.1694(5) -0.2995(3) 0.0245(12) Uani 1 1 d .
O1W O 0.3449(7) -0.0717(7) 0.4361(3) 0.0464(18) Uani 1 1 d .
N1 N 0.0192(7) -0.1402(5) 0.4593(3) 0.0183(14) Uani 1 1 d .
N2 N -0.1055(7) -0.1026(5) 0.5574(3) 0.0174(13) Uani 1 1 d .
C1 C 0.3104(8) 0.1448(6) 0.1905(4) 0.0156(13) Uani 1 1 d U
C2 C 0.3885(10) 0.1072(8) 0.1404(4) 0.0322(19) Uani 1 1 d U
H2A H 0.4612 0.0691 0.1554 0.039 Uiso 1 1 calc R
C3 C 0.3584(10) 0.1263(9) 0.0676(4) 0.035(2) Uani 1 1 d U
H3A H 0.4129 0.1015 0.0347 0.043 Uiso 1 1 calc R
C4 C 0.2515(8) 0.1803(7) 0.0431(4) 0.0200(13) Uani 1 1 d U
C5 C 0.1738(10) 0.2180(8) 0.0937(4) 0.0306(18) Uani 1 1 d U
H5A H 0.1005 0.2553 0.0784 0.037 Uiso 1 1 calc R
C6 C 0.2033(10) 0.2012(8) 0.1659(4) 0.0292(18) Uani 1 1 d U
H6A H 0.1505 0.2282 0.1989 0.035 Uiso 1 1 calc R
C7 C 0.2172(9) 0.1967(7) -0.0362(4) 0.0217(14) Uani 1 1 d U
C8 C 0.0930(11) 0.1111(9) -0.0832(5) 0.045(3) Uani 1 1 d U
H8A H 0.0260 0.0435 -0.0650 0.054 Uiso 1 1 calc R
C9 C 0.0653(10) 0.1228(9) -0.1559(5) 0.041(2) Uani 1 1 d U
H9A H -0.0161 0.0603 -0.1867 0.049 Uiso 1 1 calc R
C10 C 0.1554(8) 0.2253(6) -0.1847(4) 0.0175(14) Uani 1 1 d U
C11 C 0.2818(10) 0.3117(8) -0.1383(4) 0.036(2) Uani 1 1 d U
H11A H 0.3473 0.3800 -0.1566 0.043 Uiso 1 1 calc R
C12 C 0.3122(11) 0.2978(8) -0.0644(4) 0.036(2) Uani 1 1 d U
H12A H 0.3974 0.3572 -0.0339 0.044 Uiso 1 1 calc R
C13 C 0.2995(9) -0.3357(7) 0.1928(4) 0.0207(15) Uani 1 1 d U
C14 C 0.3027(10) -0.4343(7) 0.1437(4) 0.0306(18) Uani 1 1 d U
H14A H 0.3289 -0.5014 0.1608 0.037 Uiso 1 1 calc R
C15 C 0.2661(10) -0.4306(8) 0.0687(4) 0.0295(17) Uani 1 1 d U
H15A H 0.2683 -0.4963 0.0363 0.035 Uiso 1 1 calc R
C16 C 0.2270(9) -0.3335(7) 0.0412(4) 0.0267(16) Uani 1 1 d U
C17 C 0.2202(12) -0.2377(8) 0.0919(5) 0.041(2) Uani 1 1 d U
H17A H 0.1923 -0.1711 0.0750 0.049 Uiso 1 1 calc R
C18 C 0.2539(11) -0.2409(8) 0.1655(5) 0.035(2) Uani 1 1 d U
H18A H 0.2457 -0.1777 0.1977 0.042 Uiso 1 1 calc R
C19 C 0.1979(9) -0.3280(8) -0.0383(4) 0.0258(15) Uani 1 1 d U
C20 C 0.1412(10) -0.4368(8) -0.0885(5) 0.0338(19) Uani 1 1 d U
H20A H 0.1197 -0.5155 -0.0717 0.041 Uiso 1 1 calc R
C21 C 0.1161(10) -0.4301(8) -0.1633(4) 0.0295(17) Uani 1 1 d U
H21A H 0.0768 -0.5039 -0.1960 0.035 Uiso 1 1 calc R
C22 C 0.1497(9) -0.3131(7) -0.1892(4) 0.0232(15) Uani 1 1 d U
C23 C 0.2017(9) -0.2041(8) -0.1403(4) 0.0279(16) Uani 1 1 d U
H23A H 0.2200 -0.1257 -0.1572 0.033 Uiso 1 1 calc R
C24 C 0.2268(10) -0.2119(8) -0.0652(5) 0.0333(19) Uani 1 1 d U
H24A H 0.2636 -0.1379 -0.0326 0.040 Uiso 1 1 calc R
C25 C -0.1496(9) -0.2256(7) 0.5655(4) 0.0231(16) Uani 1 1 d U
H25A H -0.2087 -0.2551 0.6011 0.028 Uiso 1 1 calc R
C26 C -0.1092(10) -0.3097(7) 0.5220(4) 0.0274(18) Uani 1 1 d U
H26A H -0.1384 -0.3947 0.5286 0.033 Uiso 1 1 calc R
C27 C -0.0247(10) -0.2643(7) 0.4689(4) 0.0279(18) Uani 1 1 d U
H27A H 0.0029 -0.3197 0.4389 0.033 Uiso 1 1 calc R
C28 C -0.0244(8) -0.0670(6) 0.5041(4) 0.0159(15) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O1 U1 O2 179.3(2) . .
O1 U1 O9 92.6(2) . 2_665
O2 U1 O9 88.0(2) . 2_665
O1 U1 O5 89.4(2) . .
O2 U1 O5 89.9(2) . .
O9 U1 O5 174.99(18) 2_665 .
O1 U1 O15 89.5(2) . 2_655
O2 U1 O15 90.2(2) . 2_655
O9 U1 O15 85.41(19) 2_665 2_655
O5 U1 O15 90.03(18) . 2_655
O1 U1 O13 90.2(2) . 1_565
O2 U1 O13 90.1(2) . 1_565
O9 U1 O13 89.28(19) 2_665 1_565
O5 U1 O13 95.29(18) . 1_565
O15 U1 O13 174.67(18) 2_655 1_565
O4 U2 O3 178.0(2) . .
O4 U2 O6 89.2(2) . .
O3 U2 O6 92.8(2) . .
O4 U2 O10 88.6(2) . 2_655
O3 U2 O10 89.5(2) . 2_655
O6 U2 O10 176.79(18) . 2_655
O4 U2 O16 91.1(2) . 2_655
O3 U2 O16 89.5(2) . 2_655
O6 U2 O16 88.48(19) . 2_655
O10 U2 O16 93.83(18) 2_655 2_655
O4 U2 O11 90.8(2) . .
O3 U2 O11 88.8(2) . .
O6 U2 O11 85.82(19) . .
O10 U2 O11 91.94(18) 2_655 .
O16 U2 O11 173.97(18) 2_655 .
O7 Cu1 O8 92.4(2) . 2
O7 Cu1 N1 168.6(2) . .
O8 Cu1 N1 90.9(2) 2 .
O7 Cu1 N2 91.9(2) . 2_556
O8 Cu1 N2 153.0(2) 2 2_556
N1 Cu1 N2 80.4(2) . 2_556
O7 Cu1 O1W 102.1(2) . .
O8 Cu1 O1W 98.3(2) 2 .
N1 Cu1 O1W 88.2(2) . .
N2 Cu1 O1W 106.9(2) 2_556 .
O7 P1 O6 112.8(3) . .
O7 P1 O5 111.3(3) . .
O6 P1 O5 109.2(3) . .
O7 P1 C1 107.5(3) . .
O6 P1 C1 108.1(3) . .
O5 P1 C1 107.7(3) . .
O9 P2 O10 111.7(3) . .
O9 P2 O8 111.5(3) . .
O10 P2 O8 106.8(3) . .
O9 P2 C10 108.7(3) . .
O10 P2 C10 107.9(3) . .
O8 P2 C10 110.3(3) . .
O13 P3 O11 115.0(3) . .
O13 P3 O12 106.6(3) . .
O11 P3 O12 108.4(3) . .
O13 P3 C13 110.7(3) . .
O11 P3 C13 109.3(3) . .
O12 P3 C13 106.6(3) . .
O16 P4 O15 114.1(3) . .
O16 P4 O14 106.3(3) . .
O15 P4 O14 108.6(3) . .
O16 P4 C22 110.0(3) . .
O15 P4 C22 110.0(3) . .
O14 P4 C22 107.6(3) . .
P1 O5 U1 137.7(3) . .
P1 O6 U2 178.6(3) . .
P1 O7 Cu1 140.6(3) . .
P2 O8 Cu1 108.8(3) . 2
P2 O9 U1 170.2(3) . 2_665
P2 O10 U2 144.1(3) . 2_655
P3 O11 U2 146.5(3) . .
P3 O13 U1 156.6(3) . 1_545
P4 O15 U1 149.5(3) . 2_655
P4 O16 U2 149.1(3) . 2_655
C28 N1 C27 115.9(6) . .
C28 N1 Cu1 113.2(4) . .
C27 N1 Cu1 130.8(5) . .
C28 N2 C25 116.3(6) . .
C28 N2 Cu1 113.1(5) . 2_556
C25 N2 Cu1 130.4(5) . 2_556
C2 C1 C6 118.0(7) . .
C2 C1 P1 121.9(6) . .
C6 C1 P1 119.9(6) . .
C1 C2 C3 120.1(8) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C4 C3 C2 121.9(8) . .
C4 C3 H3A 119.1 . .
C2 C3 H3A 119.1 . .
C3 C4 C5 117.8(7) . .
C3 C4 C7 121.2(7) . .
C5 C4 C7 121.1(7) . .
C6 C5 C4 121.1(8) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C1 121.1(7) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
C8 C7 C12 117.8(7) . .
C8 C7 C4 121.5(7) . .
C12 C7 C4 120.7(7) . .
C9 C8 C7 121.6(8) . .
C9 C8 H8A 119.2 . .
C7 C8 H8A 119.2 . .
C8 C9 C10 121.4(8) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C9 C10 C11 117.6(7) . .
C9 C10 P2 120.2(6) . .
C11 C10 P2 121.6(6) . .
C10 C11 C12 120.8(8) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C7 C12 C11 120.7(8) . .
C7 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C18 C13 C14 118.7(7) . .
C18 C13 P3 120.8(6) . .
C14 C13 P3 120.5(6) . .
C15 C14 C13 119.2(7) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C16 C15 C14 122.3(8) . .
C16 C15 H15A 118.9 . .
C14 C15 H15A 118.9 . .
C15 C16 C17 117.2(8) . .
C15 C16 C19 121.2(7) . .
C17 C16 C19 121.6(7) . .
C18 C17 C16 121.2(8) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
C17 C18 C13 121.4(8) . .
C17 C18 H18A 119.3 . .
C13 C18 H18A 119.3 . .
C20 C19 C24 117.8(8) . .
C20 C19 C16 121.9(7) . .
C24 C19 C16 120.3(7) . .
C19 C20 C21 121.2(8) . .
C19 C20 H20A 119.4 . .
C21 C20 H20A 119.4 . .
C22 C21 C20 120.1(8) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C23 C22 C21 119.6(7) . .
C23 C22 P4 120.3(6) . .
C21 C22 P4 120.0(6) . .
C22 C23 C24 119.8(8) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C19 C24 C23 121.4(8) . .
C19 C24 H24A 119.3 . .
C23 C24 H24A 119.3 . .
N2 C25 C26 121.3(7) . .
N2 C25 H25A 119.3 . .
C26 C25 H25A 119.3 . .
C27 C26 C25 118.2(7) . .
C27 C26 H26A 120.9 . .
C25 C26 H26A 120.9 . .
N1 C27 C26 121.2(7) . .
N1 C27 H27A 119.4 . .
C26 C27 H27A 119.4 . .
N1 C28 N2 126.9(6) . .
N1 C28 C28 116.9(8) . 2_556
N2 C28 C28 116.2(8) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.756(5) .
U1 O2 1.763(5) .
U1 O9 2.269(5) 2_665
U1 O5 2.270(5) .
U1 O15 2.307(5) 2_655
U1 O13 2.311(5) 1_565
U2 O4 1.767(5) .
U2 O3 1.790(5) .
U2 O6 2.235(5) .
U2 O10 2.276(5) 2_655
U2 O16 2.319(5) 2_655
U2 O11 2.343(5) .
Cu1 O7 1.902(5) .
Cu1 O8 2.025(5) 2
Cu1 N1 2.045(6) .
Cu1 N2 2.052(6) 2_556
Cu1 O1W 2.198(6) .
P1 O7 1.509(5) .
P1 O6 1.520(5) .
P1 O5 1.539(5) .
P1 C1 1.794(7) .
P2 O9 1.516(5) .
P2 O10 1.524(5) .
P2 O8 1.537(5) .
P2 C10 1.791(7) .
P3 O13 1.499(5) .
P3 O11 1.505(5) .
P3 O12 1.596(5) .
P3 C13 1.781(8) .
P4 O16 1.499(5) .
P4 O15 1.505(5) .
P4 O14 1.572(5) .
P4 C22 1.789(8) .
O8 Cu1 2.025(5) 2
O9 U1 2.269(5) 2_665
O10 U2 2.276(5) 2_655
O13 U1 2.311(5) 1_545
O15 U1 2.307(5) 2_655
O16 U2 2.319(5) 2_655
N1 C28 1.327(9) .
N1 C27 1.357(9) .
N2 C28 1.334(8) .
N2 C25 1.338(9) .
N2 Cu1 2.052(6) 2_556
C1 C2 1.383(10) .
C1 C6 1.384(10) .
C2 C3 1.392(11) .
C2 H2A 0.9300 .
C3 C4 1.361(11) .
C3 H3A 0.9300 .
C4 C5 1.387(11) .
C4 C7 1.504(10) .
C5 C6 1.374(10) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.373(11) .
C7 C12 1.381(11) .
C8 C9 1.368(11) .
C8 H8A 0.9300 .
C9 C10 1.378(10) .
C9 H9A 0.9300 .
C10 C11 1.382(10) .
C11 C12 1.396(11) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.374(10) .
C13 C14 1.401(10) .
C14 C15 1.397(11) .
C14 H14A 0.9300 .
C15 C16 1.369(11) .
C15 H15A 0.9300 .
C16 C17 1.410(11) .
C16 C19 1.475(11) .
C17 C18 1.368(11) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.392(11) .
C19 C24 1.393(11) .
C20 C21 1.392(11) .
C20 H20A 0.9300 .
C21 C22 1.390(10) .
C21 H21A 0.9300 .
C22 C23 1.382(11) .
C23 C24 1.398(11) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.380(10) .
C25 H25A 0.9300 .
C26 C27 1.372(11) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C28 1.456(13) 2_556
