#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/80/4118049.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_4118049
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 Cu1.5 Mn0.5 O13'
_chemical_formula_weight         751.30
_chemical_name_common            1a_Cu
_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                108.446(4)
_cell_angle_beta                 98.651(3)
_cell_angle_gamma                109.526(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6583(8)
_cell_length_b                   15.5409(10)
_cell_length_c                   16.4094(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2765.1(3)
_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 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1280
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33212
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.8677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_description       Block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                4565
_reflns_number_total             9449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303092m_si_003.cif
_cod_data_source_block           1aCu
_cod_original_formula_sum        'C33 H24 Cu1.50 Mn0.50 O13'
_cod_database_code               4118049
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
Cu1 Cu 0.19140(6) 0.37072(5) 0.42161(5) 0.0346(3) Uani 1 1 d .
O1 O 0.3490(3) 0.5342(3) 0.4636(3) 0.0362(11) Uani 1 1 d .
Cu2 Cu 1.0000 1.5000 1.5000 0.0593(4) Uani 1 2 d S
Mn1 Mn 0.5000 0.5000 0.5000 0.0262(3) Uani 1 2 d S
O4 O 0.6572(4) 1.2167(3) 0.9823(3) 0.0512(13) Uani 1 1 d .
O5 O 1.0754(5) 1.3591(5) 1.3241(4) 0.077(2) Uani 1 1 d .
O9 O 0.4236(4) 1.3799(3) 1.3740(3) 0.0482(12) Uani 1 1 d .
O10 O 0.2312(4) 1.2839(3) 1.3300(3) 0.0452(12) Uani 1 1 d .
O12 O 0.4100(4) 1.4126(4) 0.5629(3) 0.0580(14) Uani 1 1 d .
O6 O 0.9929(4) 1.4687(4) 1.3729(4) 0.0673(15) Uani 1 1 d .
O13 O 0.2220(4) 1.3123(3) 0.5051(3) 0.0438(11) Uani 1 1 d .
C12 C 0.7843(7) 1.3542(6) 1.1109(5) 0.078(3) Uani 1 1 d .
H12 H 0.7515 1.3923 1.0892 0.094 Uiso 1 1 calc R
C25 C 0.3325(6) 1.3064(5) 1.3202(4) 0.0375(16) Uani 1 1 d .
C17 C 1.0143(11) 1.3929(6) 1.3170(6) 0.090(3) Uani 1 1 d .
C22 C 0.3473(6) 1.2462(5) 1.2345(4) 0.0380(16) Uani 1 1 d .
C9 C 0.4777(5) 1.0923(4) 0.8797(4) 0.0391(16) Uani 1 1 d .
C18 C 0.4082(6) 1.1292(5) 0.9384(4) 0.0447(17) Uani 1 1 d .
H18A H 0.4507 1.2018 0.9728 0.054 Uiso 1 1 calc R
H18B H 0.3317 1.1167 0.9003 0.054 Uiso 1 1 calc R
C21 C 0.2587(7) 1.1596(7) 1.1747(5) 0.089(3) Uani 1 1 d .
H21 H 0.1856 1.1352 1.1866 0.107 Uiso 1 1 calc R
C8 C 0.4088(6) 0.9820(5) 0.8255(4) 0.0466(18) Uani 1 1 d .
H8A H 0.4080 0.9449 0.8647 0.056 Uiso 1 1 calc R
H8B H 0.3270 0.9680 0.7966 0.056 Uiso 1 1 calc R
C26 C 0.4949(5) 1.1486(5) 0.8172(4) 0.0452(18) Uani 1 1 d .
H26A H 0.5315 1.2211 0.8529 0.054 Uiso 1 1 calc R
H26B H 0.5466 1.1309 0.7815 0.054 Uiso 1 1 calc R
C1 C 0.2886(6) 0.5558(5) 0.5144(4) 0.0330(15) Uani 1 1 d .
C29 C 0.2473(6) 1.2040(6) 0.6083(5) 0.059(2) Uani 1 1 d .
H29 H 0.1704 1.1864 0.5737 0.071 Uiso 1 1 calc R
C28 C 0.2666(6) 1.1512(6) 0.6604(5) 0.068(3) Uani 1 1 d .
H28 H 0.2022 1.0973 0.6599 0.082 Uiso 1 1 calc R
C11 C 0.7480(6) 1.2549(6) 1.0596(5) 0.057(2) Uani 1 1 d .
C16 C 0.8009(7) 1.1993(8) 1.0841(5) 0.075(3) Uani 1 1 d .
H16 H 0.7796 1.1314 1.0478 0.090 Uiso 1 1 calc R
C27 C 0.3750(5) 1.1758(5) 0.7113(4) 0.0406(17) Uani 1 1 d .
C20 C 0.2767(8) 1.1084(7) 1.0973(6) 0.117(4) Uani 1 1 d .
H20 H 0.2137 1.0489 1.0557 0.141 Uiso 1 1 calc R
O11 O 0.3828(4) 1.1210(3) 0.7596(3) 0.0511(13) Uani 1 1 d .
C13 C 0.8662(9) 1.3991(7) 1.1922(7) 0.111(4) Uani 1 1 d .
H13 H 0.8861 1.4665 1.2290 0.133 Uiso 1 1 calc R
C10 C 0.5944(6) 1.1121(5) 0.9363(4) 0.0472(18) Uani 1 1 d .
H10A H 0.5840 1.0804 0.9799 0.057 Uiso 1 1 calc R
H10B H 0.6382 1.0843 0.8981 0.057 Uiso 1 1 calc R
C24 C 0.4653(7) 1.2229(6) 1.1373(5) 0.066(2) Uani 1 1 d .
H24 H 0.5380 1.2476 1.1251 0.079 Uiso 1 1 calc R
C23 C 0.4493(7) 1.2742(6) 1.2166(5) 0.065(2) Uani 1 1 d .
H23 H 0.5135 1.3315 1.2600 0.078 Uiso 1 1 calc R
O3 O 0.4651(4) 0.9532(3) 0.7593(3) 0.0528(13) Uani 1 1 d .
O7 O 0.9506(5) 1.3575(4) 1.4828(4) 0.104(2) Uani 1 1 d .
C3 C 0.2833(6) 0.6855(5) 0.6461(5) 0.0483(18) Uani 1 1 d .
H3 H 0.2189 0.6368 0.6520 0.058 Uiso 1 1 calc R
C30 C 0.3397(5) 1.2809(5) 0.6075(4) 0.0401(16) Uani 1 1 d .
C14 C 0.9162(6) 1.3494(5) 1.2182(5) 0.056(2) Uani 1 1 d .
C19 C 0.3772(6) 1.1367(5) 1.0766(5) 0.0447(18) Uani 1 1 d .
C33 C 0.3229(6) 1.3388(5) 0.5534(4) 0.0387(16) Uani 1 1 d .
C2 C 0.3277(4) 0.6547(4) 0.5780(4) 0.0227(13) Uani 1 1 d .
C6 C 0.4697(6) 0.8327(5) 0.6338(5) 0.0467(18) Uani 1 1 d .
H6 H 0.5340 0.8823 0.6289 0.056 Uiso 1 1 calc R
O2 O 0.1948(4) 0.4936(3) 0.5138(3) 0.0401(11) Uani 1 1 d .
C7 C 0.4258(6) 0.7326(5) 0.5724(4) 0.0454(18) Uani 1 1 d .
H7 H 0.4613 0.7159 0.5261 0.054 Uiso 1 1 calc R
C5 C 0.4163(6) 0.8579(5) 0.7028(5) 0.0475(18) Uani 1 1 d .
C31 C 0.4497(6) 1.3015(5) 0.6564(5) 0.0498(19) Uani 1 1 d .
H31 H 0.5150 1.3526 0.6542 0.060 Uiso 1 1 calc R
C4 C 0.3238(6) 0.7818(5) 0.7078(5) 0.056(2) Uani 1 1 d .
H4 H 0.2882 0.7966 0.7544 0.068 Uiso 1 1 calc R
C32 C 0.4689(6) 1.2506(5) 0.7088(4) 0.0483(18) Uani 1 1 d .
H32 H 0.5459 1.2672 0.7425 0.058 Uiso 1 1 calc R
O8 O 0.3895(4) 1.0806(3) 0.9990(3) 0.0540(13) Uani 1 1 d .
C15 C 0.8948(6) 1.2531(6) 1.1720(5) 0.057(2) Uani 1 1 d .
H15 H 0.9373 1.2212 1.1942 0.069 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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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
O5 Cu1 O13 144.4(2) 1_444 1_545
O5 Cu1 O10 85.41(19) 1_444 1_544
O13 Cu1 O10 92.66(18) 1_545 1_544
O5 Cu1 O2 97.32(19) 1_444 .
O13 Cu1 O2 95.47(18) 1_545 .
O10 Cu1 O2 161.6(2) 1_544 .
O5 Cu1 C1 103.1(2) 1_444 .
O13 Cu1 C1 104.25(18) 1_545 .
O10 Cu1 C1 132.5(2) 1_544 .
O2 Cu1 C1 29.22(18) . .
C1 O1 Mn1 125.1(3) . .
O6 Cu2 O6 180.000(4) . 2_788
O6 Cu2 O7 92.2(3) . .
O6 Cu2 O7 87.8(3) 2_788 .
O6 Cu2 O7 87.8(3) . 2_788
O6 Cu2 O7 92.2(3) 2_788 2_788
O7 Cu2 O7 179.998(3) . 2_788
O12 Mn1 O12 180.0(3) 2_676 1_545
O12 Mn1 O9 91.68(19) 2_676 2_677
O12 Mn1 O9 88.32(19) 1_545 2_677
O12 Mn1 O9 88.32(19) 2_676 1_544
O12 Mn1 O9 91.68(19) 1_545 1_544
O9 Mn1 O9 180.000(1) 2_677 1_544
O12 Mn1 O1 89.22(17) 2_676 .
O12 Mn1 O1 90.78(17) 1_545 .
O9 Mn1 O1 94.76(15) 2_677 .
O9 Mn1 O1 85.24(15) 1_544 .
O12 Mn1 O1 90.78(17) 2_676 2_666
O12 Mn1 O1 89.22(17) 1_545 2_666
O9 Mn1 O1 85.24(15) 2_677 2_666
O9 Mn1 O1 94.76(15) 1_544 2_666
O1 Mn1 O1 179.998(1) . 2_666
C11 O4 C10 119.8(5) . .
C17 O5 Cu1 135.7(7) . 1_666
C25 O9 Mn1 147.1(5) . 1_566
C25 O10 Cu1 123.2(4) . 1_566
C33 O12 Mn1 146.1(4) . 1_565
C17 O6 Cu2 126.7(5) . .
C33 O13 Cu1 122.1(4) . 1_565
C13 C12 C11 121.3(8) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
O9 C25 O10 125.7(6) . .
O9 C25 C22 115.7(6) . .
O10 C25 C22 118.4(6) . .
O5 C17 O6 135.6(9) . .
O5 C17 C14 118.9(9) . .
O6 C17 C14 105.5(8) . .
C23 C22 C21 118.0(7) . .
C23 C22 C25 120.5(6) . .
C21 C22 C25 121.4(7) . .
C10 C9 C18 110.1(5) . .
C10 C9 C8 110.5(5) . .
C18 C9 C8 108.3(6) . .
C10 C9 C26 109.7(5) . .
C18 C9 C26 107.8(5) . .
C8 C9 C26 110.4(5) . .
O8 C18 C9 111.0(5) . .
O8 C18 H18A 109.4 . .
C9 C18 H18A 109.4 . .
O8 C18 H18B 109.4 . .
C9 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C22 C21 C20 118.8(8) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
O3 C8 C9 106.9(6) . .
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 107.7(5) . .
O11 C26 H26A 110.2 . .
C9 C26 H26A 110.2 . .
O11 C26 H26B 110.2 . .
C9 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
O2 C1 O1 123.3(5) . .
O2 C1 C2 116.9(6) . .
O1 C1 C2 119.7(6) . .
O2 C1 Cu1 51.5(3) . .
O1 C1 Cu1 71.8(3) . .
C2 C1 Cu1 167.9(5) . .
C30 C29 C28 119.9(6) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C27 C28 C29 121.2(7) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C16 C11 C12 121.3(7) . .
C16 C11 O4 123.2(7) . .
C12 C11 O4 115.4(6) . .
C11 C16 C15 115.3(9) . .
C11 C16 H16 122.4 . .
C15 C16 H16 122.4 . .
O11 C27 C28 116.1(6) . .
O11 C27 C32 124.5(6) . .
C28 C27 C32 119.4(6) . .
C19 C20 C21 124.2(8) . .
C19 C20 H20 117.9 . .
C21 C20 H20 117.9 . .
C27 O11 C26 117.2(5) . .
C14 C13 C12 119.1(10) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
O4 C10 C9 108.0(5) . .
O4 C10 H10A 110.1 . .
C9 C10 H10A 110.1 . .
O4 C10 H10B 110.1 . .
C9 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
C19 C24 C23 120.1(7) . .
C19 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C22 C23 C24 122.3(7) . .
C22 C23 H23 118.8 . .
C24 C23 H23 118.8 . .
C5 O3 C8 116.5(5) . .
C2 C3 C4 125.2(7) . .
C2 C3 H3 117.4 . .
C4 C3 H3 117.4 . .
C29 C30 C31 117.8(6) . .
C29 C30 C33 121.5(6) . .
C31 C30 C33 120.6(6) . .
C13 C14 C15 125.8(8) . .
C13 C14 C17 124.5(8) . .
C15 C14 C17 109.7(7) . .
C20 C19 C24 116.4(8) . .
C20 C19 O8 120.8(7) . .
C24 C19 O8 122.7(7) . .
O12 C33 O13 125.0(6) . .
O12 C33 C30 117.0(5) . .
O13 C33 C30 117.9(6) . .
C3 C2 C1 126.3(6) . .
C3 C2 C7 114.8(5) . .
C1 C2 C7 118.9(5) . .
C7 C6 C5 119.1(6) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C1 O2 Cu1 99.2(4) . .
C6 C7 C2 121.9(6) . .
C6 C7 H7 119.0 . .
C2 C7 H7 119.0 . .
O3 C5 C4 126.7(6) . .
O3 C5 C6 115.3(6) . .
C4 C5 C6 118.0(6) . .
C30 C31 C32 122.4(6) . .
C30 C31 H31 118.8 . .
C32 C31 H31 118.8 . .
C3 C4 C5 120.9(7) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C27 C32 C31 119.1(6) . .
C27 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C19 O8 C18 113.4(5) . .
C14 C15 C16 116.9(7) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.919(5) 1_444
Cu1 O13 1.928(4) 1_545
Cu1 O10 1.932(4) 1_544
Cu1 O2 2.008(4) .
Cu1 C1 2.531(6) .
O1 C1 1.257(7) .
O1 Mn1 2.198(4) .
Cu2 O6 1.967(5) .
Cu2 O6 1.967(5) 2_788
Cu2 O7 2.000(6) .
Cu2 O7 2.000(6) 2_788
Mn1 O12 2.101(4) 2_676
Mn1 O12 2.101(4) 1_545
Mn1 O9 2.108(4) 2_677
Mn1 O9 2.108(4) 1_544
Mn1 O1 2.198(4) 2_666
O4 C11 1.383(8) .
O4 C10 1.422(7) .
O5 C17 1.081(11) .
O5 Cu1 1.919(5) 1_666
O9 C25 1.260(7) .
O9 Mn1 2.108(4) 1_566
O10 C25 1.262(7) .
O10 Cu1 1.932(4) 1_566
O12 C33 1.243(7) .
O12 Mn1 2.101(4) 1_565
O6 C17 1.381(11) .
O13 C33 1.251(7) .
O13 Cu1 1.928(4) 1_565
C12 C13 1.361(10) .
C12 C11 1.375(10) .
C12 H12 0.9500 .
C25 C22 1.499(9) .
C17 C14 1.664(12) .
C22 C23 1.328(9) .
C22 C21 1.363(10) .
C9 C10 1.498(8) .
C9 C18 1.508(9) .
C9 C8 1.514(9) .
C9 C26 1.539(8) .
C18 O8 1.430(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C21 C20 1.366(11) .
C21 H21 0.9500 .
C8 O3 1.424(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C26 O11 1.424(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C1 O2 1.252(7) .
C1 C2 1.420(8) .
C29 C30 1.370(9) .
C29 C28 1.408(9) .
C29 H29 0.9500 .
C28 C27 1.353(8) .
C28 H28 0.9500 .
C11 C16 1.371(10) .
C16 C15 1.500(10) .
C16 H16 0.9500 .
C27 O11 1.351(7) .
C27 C32 1.374(9) .
C20 C19 1.333(11) .
C20 H20 0.9500 .
C13 C14 1.279(11) .
C13 H13 0.9500 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C24 C19 1.361(10) .
C24 C23 1.379(10) .
C24 H24 0.9500 .
C23 H23 0.9500 .
O3 C5 1.335(8) .
C3 C2 1.351(8) .
C3 C4 1.379(9) .
C3 H3 0.9500 .
C30 C31 1.374(8) .
C30 C33 1.489(9) .
C14 C15 1.355(10) .
C19 O8 1.362(8) .
C2 C7 1.455(8) .
C6 C7 1.416(9) .
C6 C5 1.421(9) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C5 C4 1.393(9) .
C31 C32 1.386(9) .
C31 H31 0.9500 .
C4 H4 0.9500 .
C32 H32 0.9500 .
C15 H15 0.9500 .
