#------------------------------------------------------------------------------
#$Date: 2015-12-07 22:18:28 +0200 (Mon, 07 Dec 2015) $
#$Revision: 170870 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037556.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_7037556
loop_
_publ_author_name
'Huang, Xing-Cai'
'Zhang, Ming'
'Wu, Dayu'
'Shao, Dong'
'Zhao, Xin-Hua'
'Huang, Wei'
'Wang, Xin-Yi'
_publ_section_title
;
 Single molecule magnet behavior observed in a 1-D dysprosium chain with
 quasi-D5h symmetry.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20834
_journal_page_last               20838
_journal_paper_doi               10.1039/c5dt04147c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C32 H33 Dy N3 O8 P'
_chemical_formula_weight         781.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.808(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0268(15)
_cell_length_b                   11.6462(16)
_cell_length_c                   27.317(3)
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.54
_cell_volume                     3209.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and 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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20718
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.6969
_exptl_absorpt_correction_T_min  0.5929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0390
_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)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                5247
_reflns_number_total             7318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04147c2.cif
_cod_data_source_block           2-DyvaldienPOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7037556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy -0.57496(2) -0.056126(18) -0.249896(9) 0.02863(8) Uani 1 1 d .
P1 P -0.51342(13) 0.18484(10) -0.32330(5) 0.0320(3) Uani 1 1 d .
O1 O -0.4215(3) 0.0256(3) -0.17973(15) 0.0414(9) Uani 1 1 d .
O2 O -0.3362(4) 0.1072(3) -0.07673(16) 0.0551(11) Uani 1 1 d .
O3 O -0.7060(3) 0.0123(3) -0.21377(15) 0.0411(9) Uani 1 1 d .
O4 O -0.7472(4) 0.1315(4) -0.13961(19) 0.0607(12) Uani 1 1 d .
O5 O -0.5731(3) 0.0899(3) -0.30416(14) 0.0381(9) Uani 1 1 d .
O6 O -0.4235(3) 0.2656(3) -0.28422(14) 0.0364(8) Uani 1 1 d .
O7 O -0.6244(4) 0.2615(3) -0.36591(15) 0.0441(9) Uani 1 1 d .
O8 O -0.4404(4) 0.1223(3) -0.35584(16) 0.0489(10) Uani 1 1 d .
N1 N -0.3517(4) -0.1131(4) -0.24860(18) 0.0385(10) Uani 1 1 d .
N2 N -0.5966(4) -0.1725(4) -0.33134(17) 0.0409(11) Uani 1 1 d .
H2 H -0.6034 -0.2473 -0.3230 0.049 Uiso 1 1 d R
N3 N -0.8131(4) -0.0849(4) -0.31536(18) 0.0399(11) Uani 1 1 d .
C1 C -0.2957(6) 0.0197(4) -0.1486(2) 0.0415(13) Uani 1 1 d .
C2 C -0.2501(6) 0.0624(4) -0.0956(2) 0.0433(13) Uani 1 1 d .
C3 C -0.1175(6) 0.0637(5) -0.0628(3) 0.0615(18) Uani 1 1 d .
H3 H -0.0889 0.0924 -0.0282 0.074 Uiso 1 1 calc R
C4 C -0.0239(7) 0.0207(6) -0.0820(3) 0.071(2) Uani 1 1 d .
H4 H 0.0663 0.0240 -0.0604 0.085 Uiso 1 1 calc R
C5 C -0.0661(6) -0.0245(5) -0.1313(3) 0.0549(16) Uani 1 1 d .
H5 H -0.0041 -0.0549 -0.1428 0.066 Uiso 1 1 calc R
C6 C -0.1998(5) -0.0274(4) -0.1657(2) 0.0406(13) Uani 1 1 d .
C7 C -0.2374(6) -0.0863(5) -0.2154(2) 0.0454(14) Uani 1 1 d .
H7 H -0.1680 -0.1079 -0.2246 0.054 Uiso 1 1 calc R
C8 C -0.3568(6) -0.1869(5) -0.2947(3) 0.0557(17) Uani 1 1 d .
H8A H -0.2794 -0.1717 -0.3021 0.067 Uiso 1 1 calc R
H8B H -0.3547 -0.2672 -0.2849 0.067 Uiso 1 1 calc R
C9 C -0.4762(6) -0.1649(5) -0.3427(2) 0.0539(16) Uani 1 1 d .
H9A H -0.4822 -0.2203 -0.3700 0.065 Uiso 1 1 calc R
H9B H -0.4709 -0.0889 -0.3562 0.065 Uiso 1 1 calc R
C10 C -0.7176(6) -0.1455(5) -0.3764(2) 0.0500(15) Uani 1 1 d .
H10A H -0.7281 -0.1963 -0.4060 0.060 Uiso 1 1 calc R
H10B H -0.7138 -0.0672 -0.3878 0.060 Uiso 1 1 calc R
C11 C -0.8306(6) -0.1583(6) -0.3619(2) 0.0558(16) Uani 1 1 d .
H11A H -0.8387 -0.2379 -0.3533 0.067 Uiso 1 1 calc R
H11B H -0.9114 -0.1367 -0.3920 0.067 Uiso 1 1 calc R
C12 C -0.9169(5) -0.0335(5) -0.3159(2) 0.0461(14) Uani 1 1 d .
H12 H -0.9944 -0.0452 -0.3463 0.055 Uiso 1 1 calc R
C13 C -0.9289(5) 0.0387(5) -0.2762(3) 0.0475(15) Uani 1 1 d .
C14 C -1.0524(6) 0.0927(6) -0.2874(3) 0.075(2) Uani 1 1 d .
H14 H -1.1221 0.0812 -0.3205 0.090 Uiso 1 1 calc R
C15 C -1.0708(7) 0.1602(7) -0.2510(4) 0.086(3) Uani 1 1 d .
H15 H -1.1516 0.1972 -0.2597 0.103 Uiso 1 1 calc R
C16 C -0.9704(7) 0.1751(6) -0.2008(3) 0.068(2) Uani 1 1 d .
H16 H -0.9845 0.2207 -0.1756 0.082 Uiso 1 1 calc R
C17 C -0.8505(6) 0.1229(5) -0.1881(3) 0.0474(15) Uani 1 1 d .
C18 C -0.8244(5) 0.0551(4) -0.2261(2) 0.0397(13) Uani 1 1 d .
C19 C -0.4342(7) 0.0289(6) -0.0740(3) 0.070(2) Uani 1 1 d .
H19A H -0.5086 0.0266 -0.1080 0.104 Uiso 1 1 calc R
H19B H -0.4630 0.0543 -0.0470 0.104 Uiso 1 1 calc R
H19C H -0.3964 -0.0464 -0.0651 0.104 Uiso 1 1 calc R
C20 C -0.7598(8) 0.2071(6) -0.1015(3) 0.084(2) Uani 1 1 d .
H20A H -0.7841 0.2821 -0.1170 0.126 Uiso 1 1 calc R
H20B H -0.6768 0.2116 -0.0709 0.126 Uiso 1 1 calc R
H20C H -0.8271 0.1791 -0.0906 0.126 Uiso 1 1 calc R
C21 C -0.7427(6) 0.2178(5) -0.4037(2) 0.0469(15) Uani 1 1 d .
C22 C -0.7532(8) 0.2038(7) -0.4550(3) 0.091(3) Uani 1 1 d .
H22 H -0.6818 0.2198 -0.4638 0.109 Uiso 1 1 calc R
C23 C -0.8719(10) 0.1654(10) -0.4936(3) 0.130(4) Uani 1 1 d .
H23 H -0.8807 0.1530 -0.5285 0.156 Uiso 1 1 calc R
C24 C -0.9774(9) 0.1454(8) -0.4796(4) 0.106(3) Uani 1 1 d .
H24 H -1.0593 0.1245 -0.5058 0.127 Uiso 1 1 calc R
C25 C -0.9633(7) 0.1560(6) -0.4287(4) 0.082(2) Uani 1 1 d .
H25 H -1.0336 0.1382 -0.4194 0.098 Uiso 1 1 calc R
C26 C -0.8438(6) 0.1933(5) -0.3897(3) 0.0573(17) Uani 1 1 d .
H26 H -0.8337 0.2013 -0.3544 0.069 Uiso 1 1 calc R
C27 C -0.3929(6) 0.1748(5) -0.3904(2) 0.0465(14) Uani 1 1 d .
C28 C -0.3446(6) 0.2838(5) -0.3833(3) 0.0562(16) Uani 1 1 d .
H28 H -0.3418 0.3279 -0.3545 0.067 Uiso 1 1 calc R
C29 C -0.2993(7) 0.3281(7) -0.4206(4) 0.078(2) Uani 1 1 d .
H29 H -0.2660 0.4025 -0.4167 0.093 Uiso 1 1 calc R
C30 C -0.3041(9) 0.2617(10) -0.4627(4) 0.098(3) Uani 1 1 d .
H30 H -0.2763 0.2922 -0.4879 0.118 Uiso 1 1 calc R
C31 C -0.3486(9) 0.1522(10) -0.4681(4) 0.104(3) Uani 1 1 d .
H31 H -0.3486 0.1072 -0.4962 0.125 Uiso 1 1 calc R
C32 C -0.3935(8) 0.1079(7) -0.4321(3) 0.082(2) Uani 1 1 d .
H32 H -0.4245 0.0328 -0.4358 0.098 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'
Dy Dy -0.1892 4.4098 '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'
O O 0.0106 0.0060 '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'
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 Dy1 O3 82.28(13) . .
O1 Dy1 O5 92.21(13) . .
O3 Dy1 O5 101.69(13) . .
O1 Dy1 O6 99.69(13) . 2_444
O3 Dy1 O6 91.83(13) . 2_444
O5 Dy1 O6 163.10(13) . 2_444
O1 Dy1 N3 152.56(14) . .
O3 Dy1 N3 71.56(14) . .
O5 Dy1 N3 85.28(13) . .
O6 Dy1 N3 89.50(13) 2_444 .
O1 Dy1 N2 139.87(14) . .
O3 Dy1 N2 137.85(13) . .
O5 Dy1 N2 81.33(14) . .
O6 Dy1 N2 81.83(13) 2_444 .
N3 Dy1 N2 66.78(14) . .
O1 Dy1 N1 72.52(14) . .
O3 Dy1 N1 153.81(14) . .
O5 Dy1 N1 86.58(13) . .
O6 Dy1 N1 85.61(13) 2_444 .
N3 Dy1 N1 134.35(15) . .
N2 Dy1 N1 67.59(14) . .
O6 P1 O5 119.1(2) . .
O6 P1 O7 105.6(2) . .
O5 P1 O7 111.0(2) . .
O6 P1 O8 110.7(2) . .
O5 P1 O8 104.5(2) . .
O7 P1 O8 105.2(2) . .
C1 O1 Dy1 142.0(3) . .
C2 O2 C19 115.6(4) . .
C18 O3 Dy1 142.2(4) . .
C17 O4 C20 118.1(5) . .
P1 O5 Dy1 155.9(2) . .
P1 O6 Dy1 140.1(2) . 2_454
C21 O7 P1 123.6(3) . .
C27 O8 P1 126.1(3) . .
C7 N1 C8 115.6(4) . .
C7 N1 Dy1 129.0(4) . .
C8 N1 Dy1 115.4(3) . .
C10 N2 C9 114.1(5) . .
C10 N2 Dy1 111.1(3) . .
C9 N2 Dy1 112.1(3) . .
C10 N2 H2 106.3 . .
C9 N2 H2 106.3 . .
Dy1 N2 H2 106.3 . .
C12 N3 C11 116.8(5) . .
C12 N3 Dy1 127.6(4) . .
C11 N3 Dy1 115.0(3) . .
O1 C1 C2 119.5(5) . .
O1 C1 C6 122.7(5) . .
C2 C1 C6 117.8(5) . .
O2 C2 C3 118.3(6) . .
O2 C2 C1 120.6(5) . .
C3 C2 C1 121.0(6) . .
C2 C3 C4 119.7(6) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 119.9(6) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 122.1(7) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C7 118.5(5) . .
C5 C6 C1 119.4(6) . .
C7 C6 C1 121.9(5) . .
N1 C7 C6 128.8(5) . .
N1 C7 H7 115.6 . .
C6 C7 H7 115.6 . .
C9 C8 N1 111.5(4) . .
C9 C8 H8A 109.3 . .
N1 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
N1 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C8 C9 N2 111.2(5) . .
C8 C9 H9A 109.4 . .
N2 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
N2 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N2 C10 C11 110.2(5) . .
N2 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
N2 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C10 C11 N3 110.1(5) . .
C10 C11 H11A 109.6 . .
N3 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
N3 C11 H11B 109.6 . .
H11A C11 H11B 108.2 . .
N3 C12 C13 128.5(5) . .
N3 C12 H12 115.7 . .
C13 C12 H12 115.7 . .
C18 C13 C14 119.3(6) . .
C18 C13 C12 122.3(5) . .
C14 C13 C12 118.4(6) . .
C15 C14 C13 121.2(7) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C16 120.5(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.1(7) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
O4 C17 C16 124.1(6) . .
O4 C17 C18 114.5(5) . .
C16 C17 C18 121.4(7) . .
O3 C18 C13 122.7(5) . .
O3 C18 C17 119.9(5) . .
C13 C18 C17 117.4(5) . .
O2 C19 H19A 109.5 . .
O2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 121.8(6) . .
C26 C21 O7 120.2(6) . .
C22 C21 O7 118.0(6) . .
C21 C22 C23 118.8(8) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C22 C23 C24 119.2(9) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C25 C24 C23 120.8(8) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 120.0(8) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 119.3(7) . .
C21 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C28 C27 C32 121.1(6) . .
C28 C27 O8 123.2(5) . .
C32 C27 O8 115.7(6) . .
C27 C28 C29 118.3(7) . .
C27 C28 H28 120.8 . .
C29 C28 H28 120.8 . .
C30 C29 C28 119.9(8) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C31 C30 C29 120.9(8) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 119.9(8) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C27 119.9(8) . .
C31 C32 H32 120.1 . .
C27 C32 H32 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.197(3) .
Dy1 O3 2.202(3) .
Dy1 O5 2.261(3) .
Dy1 O6 2.279(3) 2_444
Dy1 N3 2.532(4) .
Dy1 N2 2.533(4) .
Dy1 N1 2.536(4) .
P1 O6 1.467(3) .
P1 O5 1.486(3) .
P1 O7 1.581(4) .
P1 O8 1.597(4) .
O1 C1 1.304(6) .
O2 C2 1.354(7) .
O2 C19 1.438(7) .
O3 C18 1.308(6) .
O4 C17 1.357(7) .
O4 C20 1.413(7) .
O6 Dy1 2.279(3) 2_454
O7 C21 1.393(6) .
O8 C27 1.392(6) .
N1 C7 1.260(7) .
N1 C8 1.507(7) .
N2 C10 1.439(7) .
N2 C9 1.482(7) .
N2 H2 0.9101 .
N3 C12 1.287(7) .
N3 C11 1.479(7) .
C1 C2 1.418(8) .
C1 C6 1.427(8) .
C2 C3 1.372(8) .
C3 C4 1.424(10) .
C3 H3 0.9300 .
C4 C5 1.342(9) .
C4 H4 0.9300 .
C5 C6 1.393(8) .
C5 H5 0.9300 .
C6 C7 1.424(8) .
C7 H7 0.9300 .
C8 C9 1.457(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.459(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.420(8) .
C12 H12 0.9300 .
C13 C18 1.402(8) .
C13 C14 1.418(8) .
C14 C15 1.345(10) .
C14 H14 0.9300 .
C15 C16 1.382(10) .
C15 H15 0.9300 .
C16 C17 1.367(8) .
C16 H16 0.9300 .
C17 C18 1.424(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C26 1.346(8) .
C21 C22 1.369(9) .
C22 C23 1.382(10) .
C22 H22 0.9300 .
C23 C24 1.383(13) .
C23 H23 0.9300 .
C24 C25 1.342(11) .
C24 H24 0.9300 .
C25 C26 1.387(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.360(8) .
C27 C32 1.379(9) .
C28 C29 1.400(9) .
C28 H28 0.9300 .
C29 C30 1.370(12) .
C29 H29 0.9300 .
C30 C31 1.352(13) .
C30 H30 0.9300 .
C31 C32 1.367(11) .
C31 H31 0.9300 .
C32 H32 0.9300 .
