#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/80/4118051.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_4118051
loop_
_publ_author_name
'Jian Tian'
'Laxmikant V. Saraf'
'Birgit Schwenzer'
'Stephanie M. Taylor'
'Euan K. Brechin'
'Jun Liu'
'Scott J. Dalgarno'
'Praveen K. Thallapally'
_publ_section_title
;
 Selective Metal Cation Capture by Soft Anionic Metal-Organic Frameworks
 via Drastic Single-Crystal-to-Single-Crystal Transformations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9581
_journal_page_last               9584
_journal_paper_doi               10.1021/ja303092m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C33 H24 Co1.5 Mn0.5 O13'
_chemical_formula_weight         744.39
_chemical_name_common            2
_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                108.009(2)
_cell_angle_beta                 101.050(2)
_cell_angle_gamma                106.050(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6594(4)
_cell_length_b                   15.0271(5)
_cell_length_c                   17.0317(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2821.74(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37982
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       Block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0592
_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)+(0.1250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                6916
_reflns_number_total             9831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303092m_si_005.cif
_cod_data_source_block           2
_cod_original_cell_volume        2821.74(16)
_cod_original_formula_sum        'C33 H24 Co1.50 Mn0.50 O13'
_cod_database_code               4118051
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
Co1 Co 0.78491(4) 0.62755(3) 0.58522(3) 0.02729(17) Uani 1 1 d .
O5 O 0.67331(18) 1.48238(17) 0.52227(15) 0.0260(5) Uani 1 1 d .
O1 O 0.5873(2) 0.63249(18) 0.48221(16) 0.0305(6) Uani 1 1 d .
Mn1 Mn 0.5000 0.5000 0.5000 0.01926(19) Uani 1 2 d S
O13 O 0.0073(2) 0.5476(2) -0.36718(17) 0.0401(7) Uani 1 1 d .
Co2 Co 1.0000 1.5000 0.5000 0.0364(2) Uani 1 2 d S
C14 C 0.6743(3) 1.3439(3) 0.4069(2) 0.0276(8) Uani 1 1 d .
C15 C 0.7168(3) 1.3118(3) 0.3403(2) 0.0323(9) Uani 1 1 d .
H15 H 0.7825 1.3573 0.3361 0.039 Uiso 1 1 calc R
C16 C 0.6672(3) 1.2145(3) 0.2780(2) 0.0321(8) Uani 1 1 d .
H16 H 0.6987 1.1939 0.2321 0.039 Uiso 1 1 calc R
C12 C 0.5250(3) 1.1793(3) 0.3506(2) 0.0324(8) Uani 1 1 d .
H12 H 0.4587 1.1335 0.3539 0.039 Uiso 1 1 calc R
C13 C 0.5750(3) 1.2764(3) 0.4122(2) 0.0286(8) Uani 1 1 d .
H13 H 0.5432 1.2976 0.4577 0.034 Uiso 1 1 calc R
O3 O 0.5989(2) 0.8722(2) 0.23467(18) 0.0435(7) Uani 1 1 d .
O11 O 0.3188(3) 0.7790(2) 0.01774(19) 0.0564(9) Uani 1 1 d .
O12 O -0.0621(2) 0.6701(2) -0.33283(18) 0.0440(7) Uani 1 1 d .
O2 O 0.7750(2) 0.6985(2) 0.50406(18) 0.0399(7) Uani 1 1 d .
O10 O 0.5472(2) 0.57878(18) -0.36482(15) 0.0302(6) Uani 1 1 d .
O9 O 0.7260(2) 0.69234(19) -0.32415(17) 0.0361(6) Uani 1 1 d .
O7 O 1.0637(3) 1.6499(2) 0.5073(2) 0.0571(8) Uani 1 1 d .
O6 O 0.82392(19) 1.50457(18) 0.47484(17) 0.0327(6) Uani 1 1 d .
C9 C 0.4992(3) 0.9007(3) 0.1169(2) 0.0341(9) Uani 1 1 d .
C2 C 0.6499(3) 0.7353(3) 0.4083(3) 0.0343(9) Uani 1 1 d .
C3 C 0.7413(3) 0.8015(4) 0.3965(3) 0.0564(13) Uani 1 1 d .
H3 H 0.8181 0.8171 0.4298 0.068 Uiso 1 1 calc R
C4 C 0.7216(4) 0.8448(4) 0.3373(3) 0.0600(14) Uani 1 1 d .
H4 H 0.7847 0.8876 0.3280 0.072 Uiso 1 1 calc R
C5 C 0.6101(3) 0.8256(3) 0.2915(3) 0.0390(10) Uani 1 1 d .
C8 C 0.4853(3) 0.8502(3) 0.1815(2) 0.0320(8) Uani 1 1 d .
H8A H 0.4396 0.8765 0.2175 0.038 Uiso 1 1 calc R
H8B H 0.4452 0.7768 0.1505 0.038 Uiso 1 1 calc R
C26 C 0.3801(3) 0.8861(3) 0.0635(3) 0.0394(10) Uani 1 1 d .
H26A H 0.3383 0.9153 0.1018 0.047 Uiso 1 1 calc R
H26B H 0.3868 0.9194 0.0219 0.047 Uiso 1 1 calc R
C27 C 0.2375(4) 0.7467(3) -0.0602(3) 0.0439(10) Uani 1 1 d .
C32 C 0.2105(4) 0.6476(3) -0.1128(3) 0.0486(11) Uani 1 1 d .
H32 H 0.2439 0.6066 -0.0923 0.058 Uiso 1 1 calc R
C31 C 0.1348(3) 0.6090(3) -0.1953(3) 0.0425(10) Uani 1 1 d .
H31 H 0.1198 0.5423 -0.2329 0.051 Uiso 1 1 calc R
C30 C 0.0807(3) 0.6661(3) -0.2236(3) 0.0366(9) Uani 1 1 d .
C29 C 0.1026(3) 0.7636(3) -0.1690(3) 0.0435(10) Uani 1 1 d .
H29 H 0.0628 0.8021 -0.1877 0.052 Uiso 1 1 calc R
C28 C 0.1839(4) 0.8059(3) -0.0856(3) 0.0435(10) Uani 1 1 d .
H28 H 0.2012 0.8732 -0.0483 0.052 Uiso 1 1 calc R
C18 C 0.5623(4) 0.8527(3) 0.0594(2) 0.0395(10) Uani 1 1 d .
H18A H 0.6400 0.8641 0.0952 0.047 Uiso 1 1 calc R
H18B H 0.5195 0.7795 0.0309 0.047 Uiso 1 1 calc R
O8 O 0.5731(3) 0.8941(2) -0.00461(18) 0.0506(8) Uani 1 1 d .
C6 C 0.5185(3) 0.7628(3) 0.3036(2) 0.0347(9) Uani 1 1 d .
H6 H 0.4416 0.7507 0.2728 0.042 Uiso 1 1 calc R
C7 C 0.5397(3) 0.7171(3) 0.3616(3) 0.0351(9) Uani 1 1 d .
H7 H 0.4764 0.6723 0.3691 0.042 Uiso 1 1 calc R
C25 C 0.6310(3) 0.6576(3) -0.3124(2) 0.0326(9) Uani 1 1 d .
C22 C 0.6147(3) 0.7185(3) -0.2301(2) 0.0327(9) Uani 1 1 d .
C23 C 0.5213(4) 0.6823(3) -0.2054(3) 0.0439(10) Uani 1 1 d .
H23 H 0.4651 0.6178 -0.2408 0.053 Uiso 1 1 calc R
C24 C 0.5071(4) 0.7389(3) -0.1284(3) 0.0449(10) Uani 1 1 d .
H24 H 0.4423 0.7130 -0.1108 0.054 Uiso 1 1 calc R
C19 C 0.5884(4) 0.8324(3) -0.0788(3) 0.0423(10) Uani 1 1 d .
C20 C 0.6828(4) 0.8709(3) -0.1036(3) 0.0500(11) Uani 1 1 d .
H20 H 0.7376 0.9363 -0.0690 0.060 Uiso 1 1 calc R
C21 C 0.6971(4) 0.8144(3) -0.1782(3) 0.0449(10) Uani 1 1 d .
H21 H 0.7628 0.8400 -0.1948 0.054 Uiso 1 1 calc R
C11 C 0.5720(3) 1.1488(3) 0.2837(2) 0.0311(8) Uani 1 1 d .
O4 O 0.5150(2) 1.05193(17) 0.22698(16) 0.0320(6) Uani 1 1 d .
C10 C 0.5681(3) 1.0123(3) 0.1638(2) 0.0307(8) Uani 1 1 d .
H10A H 0.6491 1.0236 0.1926 0.037 Uiso 1 1 calc R
H10B H 0.5677 1.0459 0.1221 0.037 Uiso 1 1 calc R
C33 C 0.0009(3) 0.6237(3) -0.3158(3) 0.0368(9) Uani 1 1 d .
C17 C 0.7269(3) 1.4471(3) 0.4705(2) 0.0275(8) Uani 1 1 d .
C1 C 0.6718(3) 0.6855(3) 0.4687(2) 0.0320(8) 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O9 Co1 O12 92.33(12) 1_556 1_656
O9 Co1 O2 104.94(12) 1_556 .
O12 Co1 O2 115.46(12) 1_656 .
O9 Co1 O5 107.03(10) 1_556 1_545
O12 Co1 O5 124.75(11) 1_656 1_545
O2 Co1 O5 108.66(11) . 1_545
C17 O5 Co1 100.4(2) . 1_565
C17 O5 Mn1 132.9(2) . 1_565
Co1 O5 Mn1 102.36(9) 1_565 1_565
C1 O1 Mn1 150.7(2) . .
O10 Mn1 O10 180.000(1) 2_665 1_556
O10 Mn1 O1 88.34(9) 2_665 .
O10 Mn1 O1 91.66(9) 1_556 .
O10 Mn1 O1 91.66(9) 2_665 2_666
O10 Mn1 O1 88.34(9) 1_556 2_666
O1 Mn1 O1 179.999(1) . 2_666
O10 Mn1 O5 87.19(9) 2_665 2_676
O10 Mn1 O5 92.81(9) 1_556 2_676
O1 Mn1 O5 95.28(9) . 2_676
O1 Mn1 O5 84.72(9) 2_666 2_676
O10 Mn1 O5 92.81(9) 2_665 1_545
O10 Mn1 O5 87.19(9) 1_556 1_545
O1 Mn1 O5 84.72(9) . 1_545
O1 Mn1 O5 95.28(9) 2_666 1_545
O5 Mn1 O5 180.000(1) 2_676 1_545
C33 O13 Co2 133.1(3) . 1_444
O13 Co2 O13 180.000(1) 2_675 1_666
O13 Co2 O7 87.43(12) 2_675 .
O13 Co2 O7 92.57(12) 1_666 .
O13 Co2 O7 92.57(12) 2_675 2_786
O13 Co2 O7 87.43(12) 1_666 2_786
O7 Co2 O7 179.999(1) . 2_786
O13 Co2 O6 85.94(10) 2_675 2_786
O13 Co2 O6 94.06(10) 1_666 2_786
O7 Co2 O6 91.11(11) . 2_786
O7 Co2 O6 88.89(11) 2_786 2_786
O13 Co2 O6 94.06(10) 2_675 .
O13 Co2 O6 85.94(10) 1_666 .
O7 Co2 O6 88.89(11) . .
O7 Co2 O6 91.11(11) 2_786 .
O6 Co2 O6 179.999(1) 2_786 .
C15 C14 C13 118.8(3) . .
C15 C14 C17 121.0(3) . .
C13 C14 C17 120.1(3) . .
C14 C15 C16 122.2(3) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C11 C16 C15 119.0(3) . .
C11 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C13 C12 C11 120.0(3) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.5(3) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C5 O3 C8 118.0(3) . .
C27 O11 C26 117.9(3) . .
C33 O12 Co1 132.9(3) . 1_454
C1 O2 Co1 111.5(2) . .
C25 O10 Mn1 132.4(2) . 1_554
C25 O9 Co1 127.5(2) . 1_554
C17 O6 Co2 134.4(2) . .
C18 C9 C10 109.3(3) . .
C18 C9 C26 110.8(3) . .
C10 C9 C26 108.9(3) . .
C18 C9 C8 108.2(3) . .
C10 C9 C8 110.8(3) . .
C26 C9 C8 108.8(3) . .
C7 C2 C3 118.2(3) . .
C7 C2 C1 121.2(3) . .
C3 C2 C1 120.6(3) . .
C4 C3 C2 120.9(4) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
O3 C5 C6 123.8(3) . .
O3 C5 C4 115.6(3) . .
C6 C5 C4 120.6(4) . .
O3 C8 C9 107.0(3) . .
O3 C8 H8A 110.3 . .
C9 C8 H8A 110.3 . .
O3 C8 H8B 110.3 . .
C9 C8 H8B 110.3 . .
H8A C8 H8B 108.6 . .
O11 C26 C9 107.1(3) . .
O11 C26 H26A 110.3 . .
C9 C26 H26A 110.3 . .
O11 C26 H26B 110.3 . .
C9 C26 H26B 110.3 . .
H26A C26 H26B 108.6 . .
O11 C27 C28 123.9(4) . .
O11 C27 C32 114.6(4) . .
C28 C27 C32 121.5(4) . .
C31 C32 C27 119.4(4) . .
C31 C32 H32 120.3 . .
C27 C32 H32 120.3 . .
C30 C31 C32 120.6(4) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C30 C29 119.9(4) . .
C31 C30 C33 119.9(4) . .
C29 C30 C33 120.1(4) . .
C30 C29 C28 120.2(4) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C27 C28 C29 118.1(4) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
O8 C18 C9 110.6(3) . .
O8 C18 H18A 109.5 . .
C9 C18 H18A 109.5 . .
O8 C18 H18B 109.5 . .
C9 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
C19 O8 C18 114.8(3) . .
C5 C6 C7 119.2(3) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C2 C7 C6 121.4(3) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
O9 C25 O10 125.9(4) . .
O9 C25 C22 116.0(3) . .
O10 C25 C22 118.0(3) . .
C23 C22 C21 119.5(4) . .
C23 C22 C25 121.0(4) . .
C21 C22 C25 119.5(4) . .
C22 C23 C24 120.8(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C19 C24 C23 118.7(4) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C19 C20 121.2(4) . .
C24 C19 O8 120.4(4) . .
C20 C19 O8 118.2(4) . .
C21 C20 C19 119.6(4) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 120.1(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
O4 C11 C16 125.0(3) . .
O4 C11 C12 114.5(3) . .
C16 C11 C12 120.5(3) . .
C11 O4 C10 116.9(3) . .
O4 C10 C9 107.5(3) . .
O4 C10 H10A 110.2 . .
C9 C10 H10A 110.2 . .
O4 C10 H10B 110.2 . .
C9 C10 H10B 110.2 . .
H10A C10 H10B 108.5 . .
O13 C33 O12 126.5(4) . .
O13 C33 C30 116.6(4) . .
O12 C33 C30 116.9(3) . .
O6 C17 O5 118.4(3) . .
O6 C17 C14 121.3(3) . .
O5 C17 C14 120.2(3) . .
O1 C1 O2 123.3(3) . .
O1 C1 C2 118.5(3) . .
O2 C1 C2 118.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O9 1.949(3) 1_556
Co1 O12 1.958(3) 1_656
Co1 O2 1.995(2) .
Co1 O5 2.043(2) 1_545
O5 C17 1.286(4) .
O5 Co1 2.043(2) 1_565
O5 Mn1 2.257(2) 1_565
O1 C1 1.252(4) .
O1 Mn1 2.136(2) .
Mn1 O10 2.111(2) 2_665
Mn1 O10 2.111(2) 1_556
Mn1 O1 2.136(2) 2_666
Mn1 O5 2.257(2) 2_676
Mn1 O5 2.257(2) 1_545
O13 C33 1.241(5) .
O13 Co2 2.126(3) 1_444
Co2 O13 2.126(3) 2_675
Co2 O13 2.126(3) 1_666
Co2 O7 2.126(3) .
Co2 O7 2.126(3) 2_786
Co2 O6 2.212(2) 2_786
Co2 O6 2.212(2) .
C14 C15 1.360(5) .
C14 C13 1.418(5) .
C14 C17 1.462(5) .
C15 C16 1.391(5) .
C15 H15 0.9500 .
C16 C11 1.372(5) .
C16 H16 0.9500 .
C12 C13 1.385(5) .
C12 C11 1.398(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
O3 C5 1.367(4) .
O3 C8 1.431(4) .
O11 C27 1.363(5) .
O11 C26 1.449(5) .
O12 C33 1.245(5) .
O12 Co1 1.958(3) 1_454
O2 C1 1.263(4) .
O10 C25 1.270(4) .
O10 Mn1 2.111(2) 1_554
O9 C25 1.253(4) .
O9 Co1 1.949(3) 1_554
O6 C17 1.265(4) .
C9 C18 1.517(5) .
C9 C10 1.519(5) .
C9 C26 1.522(5) .
C9 C8 1.527(5) .
C2 C7 1.372(5) .
C2 C3 1.395(5) .
C2 C1 1.474(5) .
C3 C4 1.380(6) .
C3 H3 0.9500 .
C4 C5 1.378(6) .
C4 H4 0.9500 .
C5 C6 1.373(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.377(6) .
C27 C32 1.383(6) .
C32 C31 1.379(6) .
C32 H32 0.9500 .
C31 C30 1.375(6) .
C31 H31 0.9500 .
C30 C29 1.386(6) .
C30 C33 1.520(5) .
C29 C28 1.415(6) .
C29 H29 0.9500 .
C28 H28 0.9500 .
C18 O8 1.422(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
O8 C19 1.401(5) .
C6 C7 1.394(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C25 C22 1.505(5) .
C22 C23 1.359(6) .
C22 C21 1.405(6) .
C23 C24 1.402(6) .
C23 H23 0.9500 .
C24 C19 1.370(6) .
C24 H24 0.9500 .
C19 C20 1.379(6) .
C20 C21 1.369(6) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C11 O4 1.362(4) .
O4 C10 1.439(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
