#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/80/4118050.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_4118050
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 Mn1.5 O12.5'
_chemical_formula_weight         702.93
_chemical_name_common            1b
_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                108.0990(10)
_cell_angle_beta                 102.652(2)
_cell_angle_gamma                106.188(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4319(4)
_cell_length_b                   16.2160(4)
_cell_length_c                   16.2911(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3052.14(16)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33246
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.765
_exptl_crystal_description       Block
_exptl_crystal_F_000             719
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0673
_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)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                6075
_reflns_number_total             10237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303092m_si_004.cif
_cod_data_source_block           1b
_cod_original_cell_volume        3052.14(14)
_cod_original_formula_sum        'C33 H24 Mn1.50 O12.50'
_cod_database_code               4118050
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
O2 O 0.5436(2) -0.40794(18) -0.35825(16) 0.0374(6) Uani 1 1 d .
C1 C 0.6311(4) -0.3451(3) -0.2997(3) 0.0431(10) Uani 1 1 d .
Mn2 Mn 0.5000 0.5000 0.5000 0.0283(2) Uani 1 2 d S
Mn1 Mn 0.79512(5) 0.62201(4) 0.60064(4) 0.03518(19) Uani 1 1 d .
O10 O 0.3652(2) -0.18161(19) 0.03119(19) 0.0521(8) Uani 1 1 d .
C8 C 0.5960(3) -0.1203(3) 0.0854(2) 0.0397(10) Uani 1 1 d .
H8A H 0.6702 -0.1080 0.1254 0.048 Uiso 1 1 calc R
H8B H 0.5545 -0.1888 0.0569 0.048 Uiso 1 1 calc R
O3 O 0.6059(2) -0.08509(18) 0.01401(16) 0.0454(7) Uani 1 1 d .
C7 C 0.5250(4) -0.2823(3) -0.2048(3) 0.0499(11) Uani 1 1 d .
H7 H 0.4595 -0.3299 -0.2506 0.060 Uiso 1 1 calc R
O7 O 0.5517(2) 0.06821(18) 0.25455(17) 0.0416(7) Uani 1 1 d .
C6 C 0.5181(4) -0.2184(3) -0.1264(3) 0.0540(12) Uani 1 1 d .
H6 H 0.4486 -0.2239 -0.1191 0.065 Uiso 1 1 calc R
C5 C 0.6115(4) -0.1489(3) -0.0612(3) 0.0432(10) Uani 1 1 d .
O4 O 0.6223(2) -0.10607(19) 0.26574(17) 0.0447(7) Uani 1 1 d .
O8 O 0.8034(2) 0.50394(19) 0.49016(18) 0.0472(7) Uani 1 1 d .
O1 O 0.7241(2) -0.3314(2) -0.30401(18) 0.0572(9) Uani 1 1 d .
C4 C 0.7101(4) -0.1430(4) -0.0726(3) 0.0821(18) Uani 1 1 d .
H4 H 0.7759 -0.0954 -0.0272 0.099 Uiso 1 1 calc R
O9 O 0.6588(2) 0.47834(17) 0.53302(15) 0.0343(6) Uani 1 1 d .
O6 O 0.5743(2) -0.38263(18) 0.46817(17) 0.0391(6) Uani 1 1 d .
C12 C 0.5332(3) -0.2143(3) 0.3260(3) 0.0405(10) Uani 1 1 d .
H12 H 0.4621 -0.2177 0.2961 0.049 Uiso 1 1 calc R
C11 C 0.6251(3) -0.1577(3) 0.3182(3) 0.0428(10) Uani 1 1 d .
C32 C 0.2745(3) -0.2087(3) -0.0424(3) 0.0433(10) Uani 1 1 d .
C22 C 0.6741(3) 0.3485(3) 0.4255(2) 0.0349(9) Uani 1 1 d .
C21 C 0.7314(3) 0.3158(3) 0.3686(3) 0.0389(9) Uani 1 1 d .
H21 H 0.7969 0.3584 0.3694 0.047 Uiso 1 1 calc R
C9 C 0.5371(3) -0.0728(2) 0.1420(2) 0.0312(8) Uani 1 1 d .
C13 C 0.5458(3) -0.2658(3) 0.3777(3) 0.0376(9) Uani 1 1 d .
H13 H 0.4823 -0.3051 0.3828 0.045 Uiso 1 1 calc R
O11 O -0.0382(2) -0.2688(2) -0.31463(19) 0.0539(8) Uani 1 1 d .
C26 C 0.4284(3) -0.0840(3) 0.0807(3) 0.0384(9) Uani 1 1 d .
H26A H 0.3890 -0.0542 0.1178 0.046 Uiso 1 1 calc R
H26B H 0.4402 -0.0537 0.0376 0.046 Uiso 1 1 calc R
C10 C 0.5173(3) -0.1214(3) 0.2062(2) 0.0370(9) Uani 1 1 d .
H10A H 0.4747 -0.0954 0.2425 0.044 Uiso 1 1 calc R
H10B H 0.4750 -0.1892 0.1706 0.044 Uiso 1 1 calc R
O12 O -0.0842(2) -0.4028(2) -0.29838(19) 0.0563(8) Uani 1 1 d .
C20 C 0.6937(3) 0.2223(3) 0.3115(2) 0.0388(9) Uani 1 1 d .
H20 H 0.7338 0.2007 0.2741 0.047 Uiso 1 1 calc R
C27 C 0.2360(3) -0.1482(3) -0.0719(2) 0.0366(9) Uani 1 1 d .
H27 H 0.2731 -0.0824 -0.0401 0.044 Uiso 1 1 calc R
C19 C 0.5977(3) 0.1607(3) 0.3090(2) 0.0374(9) Uani 1 1 d .
C23 C 0.5789(3) 0.2843(3) 0.4233(2) 0.0393(9) Uani 1 1 d .
H23 H 0.5399 0.3048 0.4624 0.047 Uiso 1 1 calc R
C24 C 0.5405(3) 0.1921(3) 0.3656(2) 0.0396(9) Uani 1 1 d .
H24 H 0.4747 0.1493 0.3643 0.048 Uiso 1 1 calc R
C28 C 0.1431(3) -0.1854(3) -0.1482(3) 0.0389(9) Uani 1 1 d .
H28 H 0.1177 -0.1442 -0.1696 0.047 Uiso 1 1 calc R
C33 C -0.0177(3) -0.3200(3) -0.2748(3) 0.0455(10) Uani 1 1 d .
C29 C 0.0863(3) -0.2799(3) -0.1940(3) 0.0419(10) Uani 1 1 d .
C2 C 0.6219(3) -0.2769(3) -0.2157(2) 0.0412(10) Uani 1 1 d .
O5 O 0.7570(2) -0.3089(2) 0.51696(19) 0.0522(8) Uani 1 1 d .
C25 C 0.7137(3) 0.4479(3) 0.4839(2) 0.0345(9) Uani 1 1 d .
C17 C 0.6600(3) -0.3227(3) 0.4737(2) 0.0371(9) Uani 1 1 d .
C14 C 0.6476(3) -0.2621(3) 0.4221(2) 0.0361(9) Uani 1 1 d .
C18 C 0.6065(3) 0.0306(3) 0.1954(2) 0.0319(8) Uani 1 1 d .
H18A H 0.6809 0.0394 0.2317 0.038 Uiso 1 1 calc R
H18B H 0.6138 0.0626 0.1529 0.038 Uiso 1 1 calc R
C3 C 0.7151(4) -0.2052(4) -0.1494(3) 0.089(2) Uani 1 1 d .
H3 H 0.7845 -0.1989 -0.1571 0.106 Uiso 1 1 calc R
C31 C 0.2197(4) -0.3027(3) -0.0880(3) 0.0760(17) Uani 1 1 d .
H31 H 0.2474 -0.3437 -0.0682 0.091 Uiso 1 1 calc R
C30 C 0.1242(4) -0.3399(3) -0.1630(3) 0.0647(14) Uani 1 1 d .
H30 H 0.0852 -0.4057 -0.1927 0.078 Uiso 1 1 calc R
C16 C 0.7273(3) -0.1497(3) 0.3651(3) 0.0606(14) Uani 1 1 d .
H16 H 0.7905 -0.1070 0.3629 0.073 Uiso 1 1 calc R
C15 C 0.7403(3) -0.2026(3) 0.4157(3) 0.0543(12) Uani 1 1 d .
H15 H 0.8117 -0.1985 0.4458 0.065 Uiso 1 1 calc R
O13 O 0.8474(5) 0.4738(5) 0.7781(5) 0.077(2) Uiso 0.50 1 d P
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'
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
C1 O2 Mn2 133.6(2) . 1_544
O1 C1 O2 126.4(4) . .
O1 C1 C2 116.3(4) . .
O2 C1 C2 117.3(4) . .
O6 Mn2 O6 180.000(1) 2_656 1_565
O6 Mn2 O2 89.25(10) 2_656 1_566
O6 Mn2 O2 90.75(10) 1_565 1_566
O6 Mn2 O2 90.75(10) 2_656 2_655
O6 Mn2 O2 89.25(10) 1_565 2_655
O2 Mn2 O2 180.0 1_566 2_655
O6 Mn2 O9 88.79(9) 2_656 .
O6 Mn2 O9 91.21(9) 1_565 .
O2 Mn2 O9 90.11(9) 1_566 .
O2 Mn2 O9 89.89(9) 2_655 .
O6 Mn2 O9 91.21(9) 2_656 2_666
O6 Mn2 O9 88.79(9) 1_565 2_666
O2 Mn2 O9 89.89(9) 1_566 2_666
O2 Mn2 O9 90.11(9) 2_655 2_666
O9 Mn2 O9 180.000(1) . 2_666
O1 Mn1 O5 99.52(13) 1_566 1_565
O1 Mn1 O11 93.84(12) 1_566 1_666
O5 Mn1 O11 94.92(11) 1_565 1_666
O1 Mn1 O8 149.50(12) 1_566 .
O5 Mn1 O8 95.05(11) 1_565 .
O11 Mn1 O8 111.51(11) 1_666 .
O1 Mn1 O12 91.78(11) 1_566 1_666
O5 Mn1 O12 152.20(12) 1_565 1_666
O11 Mn1 O12 58.81(11) 1_666 1_666
O8 Mn1 O12 87.48(11) . 1_666
O1 Mn1 O9 92.25(11) 1_566 .
O5 Mn1 O9 104.78(10) 1_565 .
O11 Mn1 O9 158.11(10) 1_666 .
O8 Mn1 O9 58.01(9) . .
O12 Mn1 O9 100.02(10) 1_666 .
O1 Mn1 C33 91.94(12) 1_566 1_666
O5 Mn1 C33 123.88(14) 1_565 1_666
O11 Mn1 C33 29.21(12) 1_666 1_666
O8 Mn1 C33 101.94(12) . 1_666
O12 Mn1 C33 29.65(12) 1_666 1_666
O9 Mn1 C33 129.61(13) . 1_666
O1 Mn1 C25 121.24(13) 1_566 .
O5 Mn1 C25 102.17(11) 1_565 .
O11 Mn1 C25 136.92(12) 1_666 .
O8 Mn1 C25 28.63(10) . .
O12 Mn1 C25 93.26(11) 1_666 .
O9 Mn1 C25 29.41(10) . .
C33 Mn1 C25 117.85(13) 1_666 .
C32 O10 C26 118.2(3) . .
O3 C8 C9 110.0(3) . .
O3 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
O3 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C5 O3 C8 112.6(3) . .
C2 C7 C6 121.1(4) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C19 O7 C18 118.1(3) . .
C5 C6 C7 119.8(4) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C4 C5 C6 119.0(4) . .
C4 C5 O3 120.5(4) . .
C6 C5 O3 120.5(4) . .
C11 O4 C10 117.8(3) . .
C25 O8 Mn1 92.7(2) . .
C1 O1 Mn1 137.8(3) . 1_544
C5 C4 C3 120.3(5) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C25 O9 Mn2 133.3(2) . .
C25 O9 Mn1 90.3(2) . .
Mn2 O9 Mn1 106.92(10) . .
C17 O6 Mn2 148.0(3) . 1_545
C13 C12 C11 118.9(4) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C16 C11 O4 115.9(3) . .
C16 C11 C12 120.0(4) . .
O4 C11 C12 124.1(3) . .
C31 C32 O10 115.2(3) . .
C31 C32 C27 119.9(4) . .
O10 C32 C27 124.9(3) . .
C23 C22 C21 118.3(4) . .
C23 C22 C25 121.7(3) . .
C21 C22 C25 120.1(3) . .
C20 C21 C22 120.7(4) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C26 C9 C8 110.1(3) . .
C26 C9 C10 109.4(3) . .
C8 C9 C10 106.8(3) . .
C26 C9 C18 109.2(3) . .
C8 C9 C18 110.3(3) . .
C10 C9 C18 111.0(3) . .
C12 C13 C14 121.9(4) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C33 O11 Mn1 90.5(3) . 1_444
O10 C26 C9 108.0(3) . .
O10 C26 H26A 110.1 . .
C9 C26 H26A 110.1 . .
O10 C26 H26B 110.1 . .
C9 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
O4 C10 C9 107.7(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 . .
C33 O12 Mn1 88.7(3) . 1_444
C19 C20 C21 119.8(3) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C28 C27 C32 118.8(4) . .
C28 C27 H27 120.6 . .
C32 C27 H27 120.6 . .
O7 C19 C20 125.0(3) . .
O7 C19 C24 114.9(3) . .
C20 C19 C24 120.1(4) . .
C24 C23 C22 121.0(3) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C19 120.1(4) . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C29 C28 C27 121.9(4) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
O11 C33 O12 121.8(4) . .
O11 C33 C29 118.7(4) . .
O12 C33 C29 119.4(4) . .
O11 C33 Mn1 60.3(2) . 1_444
O12 C33 Mn1 61.7(2) . 1_444
C29 C33 Mn1 173.1(3) . 1_444
C28 C29 C30 118.9(4) . .
C28 C29 C33 121.7(4) . .
C30 C29 C33 119.4(4) . .
C7 C2 C3 118.0(4) . .
C7 C2 C1 121.9(4) . .
C3 C2 C1 120.1(4) . .
C17 O5 Mn1 123.2(2) . 1_545
O8 C25 O9 118.8(4) . .
O8 C25 C22 121.1(3) . .
O9 C25 C22 120.0(4) . .
O8 C25 Mn1 58.68(19) . .
O9 C25 Mn1 60.25(19) . .
C22 C25 Mn1 174.6(3) . .
O6 C17 O5 126.5(4) . .
O6 C17 C14 117.4(4) . .
O5 C17 C14 116.1(3) . .
C13 C14 C15 118.5(3) . .
C13 C14 C17 121.5(3) . .
C15 C14 C17 119.9(3) . .
O7 C18 C9 107.1(3) . .
O7 C18 H18A 110.3 . .
C9 C18 H18A 110.3 . .
O7 C18 H18B 110.3 . .
C9 C18 H18B 110.3 . .
H18A C18 H18B 108.6 . .
C4 C3 C2 121.7(5) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C32 C31 C30 121.2(4) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C30 C29 119.3(4) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C11 C16 C15 121.1(4) . .
C11 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C15 C14 119.3(4) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.252(5) .
O2 Mn2 2.164(2) 1_544
C1 O1 1.228(5) .
C1 C2 1.523(5) .
Mn2 O6 2.161(3) 2_656
Mn2 O6 2.161(3) 1_565
Mn2 O2 2.164(2) 1_566
Mn2 O2 2.164(2) 2_655
Mn2 O9 2.235(2) .
Mn2 O9 2.235(2) 2_666
Mn1 O1 2.054(3) 1_566
Mn1 O5 2.083(3) 1_565
Mn1 O11 2.229(3) 1_666
Mn1 O8 2.233(3) .
Mn1 O12 2.259(3) 1_666
Mn1 O9 2.267(3) .
Mn1 C33 2.566(4) 1_666
Mn1 C25 2.611(4) .
O10 C32 1.360(4) .
O10 C26 1.426(4) .
C8 O3 1.461(4) .
C8 C9 1.513(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O3 C5 1.368(4) .
C7 C2 1.335(5) .
C7 C6 1.414(6) .
C7 H7 0.9500 .
O7 C19 1.355(4) .
O7 C18 1.428(4) .
C6 C5 1.362(6) .
C6 H6 0.9500 .
C5 C4 1.359(6) .
O4 C11 1.372(4) .
O4 C10 1.432(4) .
O8 C25 1.252(4) .
O1 Mn1 2.054(3) 1_544
C4 C3 1.371(6) .
C4 H4 0.9500 .
O9 C25 1.282(4) .
O6 C17 1.247(4) .
O6 Mn2 2.161(3) 1_545
C12 C13 1.375(5) .
C12 C11 1.376(5) .
C12 H12 0.9500 .
C11 C16 1.365(5) .
C32 C31 1.360(6) .
C32 C27 1.387(5) .
C22 C23 1.391(5) .
C22 C21 1.402(5) .
C22 C25 1.461(5) .
C21 C20 1.382(5) .
C21 H21 0.9500 .
C9 C26 1.505(5) .
C9 C10 1.516(5) .
C9 C18 1.519(5) .
C13 C14 1.375(5) .
C13 H13 0.9500 .
O11 C33 1.252(5) .
O11 Mn1 2.229(3) 1_444
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O12 C33 1.270(5) .
O12 Mn1 2.259(3) 1_444
C20 C19 1.376(5) .
C20 H20 0.9500 .
C27 C28 1.379(5) .
C27 H27 0.9500 .
C19 C24 1.392(5) .
C23 C24 1.367(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C28 C29 1.370(5) .
C28 H28 0.9500 .
C33 C29 1.505(6) .
C33 Mn1 2.566(4) 1_444
C29 C30 1.389(6) .
C2 C3 1.378(6) .
O5 C17 1.257(4) .
O5 Mn1 2.083(3) 1_545
C17 C14 1.498(5) .
C14 C15 1.394(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C3 H3 0.9500 .
C31 C30 1.388(6) .
C31 H31 0.9500 .
C30 H30 0.9500 .
C16 C15 1.380(5) .
C16 H16 0.9500 .
C15 H15 0.9500 .
