#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:09:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/80/4348025.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_4348025
loop_
_publ_author_name
'Einkauf, Jeffrey D.'
'Kelley, Tanya T.'
'Chan, Benny C.'
'de Lill, Daniel T.'
_publ_section_title
;
 Rethinking Sensitized Luminescence in Lanthanide Coordination Polymers
 and MOFs: Band Sensitization and Water Enhanced Eu Luminescence in
 [Ln(C15H9O5)3(H2O)3]n (Ln = Eu, Tb).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7920
_journal_page_last               7927
_journal_paper_doi               10.1021/acs.inorgchem.6b00878
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C90 H48 Eu2 O36'
_chemical_formula_sum            'C90 H48 Eu2 O36'
_chemical_formula_weight         2009.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.981(2)
_cell_length_b                   11.2983(8)
_cell_length_c                   11.8755(9)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.535
_cell_measurement_theta_min      4.421
_cell_volume                     3708.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'BRUKER AXS SMART'
_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  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42074
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0483
_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)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                5867
_reflns_number_total             8893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00878_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348025
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
Eu1 Eu 0.495046(9) 0.36741(2) 0.16823(2) 0.01167(8) Uani 1 1 d .
O15 O 0.98209(13) 0.1163(3) 0.3568(3) 0.0219(9) Uani 1 1 d .
O4 O 0.98355(13) 0.4502(3) 0.3582(3) 0.0204(9) Uani 1 1 d .
O3 O 0.55973(13) 0.5074(3) 0.1722(3) 0.0171(8) Uani 1 1 d .
O2 O 0.45084(12) 0.3880(3) -0.0122(3) 0.0139(8) Uani 1 1 d .
O6 O 0.21835(14) 0.2954(3) 0.5567(3) 0.0200(9) Uani 1 1 d .
O18 O 0.45628(13) 0.5617(3) 0.1569(3) 0.0172(8) Uani 1 1 d .
O17 O 0.52730(14) 0.3934(3) 0.3634(3) 0.0186(8) Uani 1 1 d .
O12 O 0.54988(13) 0.2886(3) 0.0350(3) 0.0156(8) Uani 1 1 d .
O16 O 0.46564(13) 0.1667(3) 0.1478(3) 0.0181(8) Uani 1 1 d .
O7 O 0.42829(13) 0.3523(3) 0.2693(3) 0.0175(8) Uani 1 1 d .
O8 O 0.44786(13) 0.4337(3) 0.4415(3) 0.0184(8) Uani 1 1 d .
O13 O 0.56948(12) 0.2421(3) 0.2150(3) 0.0139(8) Uani 1 1 d .
O1 O 0.78140(14) 0.4523(3) -0.0581(3) 0.0211(9) Uani 1 1 d .
O11 O 0.77949(13) 0.1202(3) -0.0609(3) 0.0204(8) Uani 1 1 d .
C27 C 0.09663(19) 0.3352(4) 0.2059(5) 0.0147(11) Uani 1 1 d .
O5 O 0.94358(14) 0.5529(3) 0.4757(3) 0.0210(9) Uani 1 1 d .
C37 C 0.70874(17) 0.1348(4) 0.1648(4) 0.0123(10) Uani 1 1 d .
H37 H 0.7305 0.0979 0.2237 0.015 Uiso 1 1 calc R
C35 C 0.62934(18) 0.2118(4) 0.0943(4) 0.0124(11) Uani 1 1 d .
C19 C 0.35357(19) 0.4040(4) 0.4895(4) 0.0136(11) Uani 1 1 d .
H19 H 0.3764 0.4432 0.5445 0.016 Uiso 1 1 calc R
C32 C 0.72425(18) 0.1667(4) 0.0627(4) 0.0126(11) Uani 1 1 d .
C14 C 0.8175(2) 0.5430(4) 0.2354(4) 0.0142(11) Uani 1 1 d .
H14 H 0.7880 0.5755 0.2517 0.017 Uiso 1 1 calc R
C43 C 0.90276(19) 0.1168(4) 0.1847(4) 0.0145(11) Uani 1 1 d .
H43 H 0.9324 0.0855 0.1684 0.017 Uiso 1 1 calc R
C31 C 0.77413(18) 0.1446(4) 0.0366(4) 0.0134(11) Uani 1 1 d .
C3 C 0.69442(19) 0.5573(4) -0.0257(5) 0.0147(11) Uani 1 1 d .
H3 H 0.7060 0.5800 -0.0935 0.018 Uiso 1 1 calc R
C9 C 0.81891(19) 0.4888(4) 0.1303(4) 0.0133(11) Uani 1 1 d .
C12 C 0.90187(19) 0.5021(4) 0.2925(4) 0.0131(11) Uani 1 1 d .
C2 C 0.72580(19) 0.5037(4) 0.0620(4) 0.0130(11) Uani 1 1 d .
C24 C 0.17951(19) 0.3238(4) 0.3669(4) 0.0127(11) Uani 1 1 d .
C1 C 0.77591(19) 0.4800(4) 0.0383(4) 0.0136(11) Uani 1 1 d .
C22 C 0.2864(2) 0.2931(4) 0.3279(5) 0.0160(12) Uani 1 1 d .
H22 H 0.2633 0.2552 0.2725 0.019 Uiso 1 1 calc R
C20 C 0.36762(18) 0.3646(4) 0.3881(4) 0.0135(10) Uani 1 1 d .
C5 C 0.62841(18) 0.5415(4) 0.0822(4) 0.0110(11) Uani 1 1 d .
C15 C 0.9456(2) 0.5037(4) 0.3828(5) 0.0150(11) Uani 1 1 d .
C16 C 0.22301(19) 0.3161(4) 0.4581(4) 0.0124(11) Uani 1 1 d .
C7 C 0.70819(19) 0.4705(4) 0.1611(4) 0.0135(11) Uani 1 1 d .
H7 H 0.7295 0.4359 0.2225 0.016 Uiso 1 1 calc R
C29 C 0.18071(19) 0.3791(4) 0.2618(4) 0.0143(11) Uani 1 1 d .
H29 H 0.2099 0.4136 0.2460 0.017 Uiso 1 1 calc R
C10 C 0.86302(19) 0.4435(4) 0.1065(4) 0.0135(11) Uani 1 1 d .
H10 H 0.8645 0.4083 0.0345 0.016 Uiso 1 1 calc R
C8 C 0.57582(19) 0.5557(4) 0.0902(5) 0.0143(11) Uani 1 1 d .
C18 C 0.30708(18) 0.3868(4) 0.5110(4) 0.0134(11) Uani 1 1 d .
H18 H 0.2985 0.4111 0.5819 0.016 Uiso 1 1 calc R
C25 C 0.1353(2) 0.2777(4) 0.3916(4) 0.0157(12) Uani 1 1 d .
H25 H 0.1339 0.2432 0.4640 0.019 Uiso 1 1 calc R
C4 C 0.64627(19) 0.5780(4) -0.0154(4) 0.0137(11) Uani 1 1 d .
H4 H 0.6256 0.6171 -0.0749 0.016 Uiso 1 1 calc R
C21 C 0.33376(18) 0.3076(4) 0.3077(4) 0.0125(11) Uani 1 1 d .
H21 H 0.3430 0.2787 0.2391 0.015 Uiso 1 1 calc R
C26 C 0.0941(2) 0.2829(4) 0.3104(5) 0.0159(11) Uani 1 1 d .
H26 H 0.0644 0.2511 0.3261 0.019 Uiso 1 1 calc R
C33 C 0.69156(19) 0.2166(4) -0.0247(4) 0.0144(11) Uani 1 1 d .
H33 H 0.7017 0.2348 -0.0954 0.017 Uiso 1 1 calc R
C42 C 0.90071(18) 0.1687(4) 0.2901(4) 0.0130(11) Uani 1 1 d .
C44 C 0.86190(18) 0.1108(4) 0.1044(4) 0.0134(11) Uani 1 1 d .
H44 H 0.8635 0.0758 0.0323 0.016 Uiso 1 1 calc R
O14 O 0.94220(14) 0.2208(3) 0.4729(3) 0.0218(9) Uani 1 1 d .
C41 C 0.85722(19) 0.2172(4) 0.3128(4) 0.0135(11) Uani 1 1 d .
H41 H 0.8561 0.2546 0.3840 0.016 Uiso 1 1 calc R
C40 C 0.81606(19) 0.2111(4) 0.2326(4) 0.0137(11) Uani 1 1 d .
H40 H 0.7866 0.2444 0.2484 0.016 Uiso 1 1 calc R
O9 O 0.05471(13) 0.3861(3) 0.0219(3) 0.0211(9) Uani 1 1 d .
C17 C 0.27272(19) 0.3341(4) 0.4295(4) 0.0146(11) Uani 1 1 d .
O10 O 0.01482(13) 0.2822(3) 0.1384(3) 0.0210(9) Uani 1 1 d .
C39 C 0.81776(19) 0.1559(4) 0.1279(4) 0.0141(11) Uani 1 1 d .
C45 C 0.9439(2) 0.1713(5) 0.3803(5) 0.0167(12) Uani 1 1 d .
C36 C 0.66151(18) 0.1573(4) 0.1798(4) 0.0124(11) Uani 1 1 d .
H36 H 0.6510 0.1353 0.2491 0.015 Uiso 1 1 calc R
C38 C 0.58038(19) 0.2477(4) 0.1154(4) 0.0141(11) Uani 1 1 d .
C23 C 0.41828(18) 0.3856(4) 0.3649(4) 0.0146(11) Uani 1 1 d .
C28 C 0.13946(19) 0.3837(4) 0.1809(4) 0.0147(11) Uani 1 1 d .
H28 H 0.1404 0.4198 0.1090 0.018 Uiso 1 1 calc R
C11 C 0.9042(2) 0.4495(4) 0.1867(4) 0.0143(11) Uani 1 1 d .
H11 H 0.9339 0.4183 0.1703 0.017 Uiso 1 1 calc R
C13 C 0.85884(19) 0.5494(4) 0.3157(4) 0.0135(11) Uani 1 1 d .
H13 H 0.8577 0.5863 0.3871 0.016 Uiso 1 1 calc R
C6 C 0.65987(18) 0.4875(4) 0.1707(4) 0.0114(11) Uani 1 1 d .
H6 H 0.6481 0.4625 0.2377 0.014 Uiso 1 1 calc R
C30 C 0.0530(2) 0.3366(5) 0.1146(5) 0.0167(12) Uani 1 1 d .
C34 C 0.64433(18) 0.2398(4) -0.0097(4) 0.0129(11) Uani 1 1 d .
H34 H 0.6223 0.2745 -0.0695 0.016 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'
Eu Eu -0.1578 3.6682 '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
O2 Eu1 O17 163.82(12) . .
O2 Eu1 O7 97.22(12) . .
O17 Eu1 O7 74.04(12) . .
O2 Eu1 O3 104.20(12) . .
O17 Eu1 O3 74.20(12) . .
O7 Eu1 O3 133.38(12) . .
O2 Eu1 O16 82.91(12) . .
O17 Eu1 O16 106.66(12) . .
O7 Eu1 O16 72.59(12) . .
O3 Eu1 O16 150.07(13) . .
O2 Eu1 O18 71.91(12) . .
O17 Eu1 O18 92.35(12) . .
O7 Eu1 O18 73.47(12) . .
O3 Eu1 O18 74.68(12) . .
O16 Eu1 O18 134.25(12) . .
O2 Eu1 O13 124.62(12) . .
O17 Eu1 O13 71.12(12) . .
O7 Eu1 O13 122.56(12) . .
O3 Eu1 O13 76.67(12) . .
O16 Eu1 O13 75.54(12) . .
O18 Eu1 O13 149.95(12) . .
O2 Eu1 O12 75.25(12) . .
O17 Eu1 O12 118.62(12) . .
O7 Eu1 O12 152.93(12) . .
O3 Eu1 O12 73.46(12) . .
O16 Eu1 O12 80.62(12) . .
O18 Eu1 O12 126.07(12) . .
O13 Eu1 O12 51.44(11) . .
O2 Eu1 C38 100.75(13) . .
O17 Eu1 C38 93.91(14) . .
O7 Eu1 C38 144.53(13) . .
O3 Eu1 C38 70.56(13) . .
O16 Eu1 C38 79.57(13) . .
O18 Eu1 C38 141.40(13) . .
O13 Eu1 C38 25.89(13) . .
O12 Eu1 C38 25.84(13) . .
C8 O3 Eu1 129.0(3) . .
C8 O2 Eu1 153.8(3) 3_665 .
C38 O12 Eu1 93.5(3) . .
C23 O7 Eu1 137.0(3) . .
C38 O13 Eu1 94.4(3) . .
C26 C27 C28 121.6(5) . .
C26 C27 C30 120.1(5) . .
C28 C27 C30 118.2(5) . .
C36 C37 C32 119.7(5) . .
C36 C37 H37 120.1 . .
C32 C37 H37 120.1 . .
C36 C35 C34 119.7(5) . .
C36 C35 C38 120.4(5) . .
C34 C35 C38 119.8(5) . .
C18 C19 C20 121.0(5) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C33 C32 C37 119.7(5) . .
C33 C32 C31 116.1(5) . .
C37 C32 C31 124.2(4) . .
C13 C14 C9 120.1(5) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
C44 C43 C42 120.0(5) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
O11 C31 C32 119.3(5) . .
O11 C31 C39 119.7(5) . .
C32 C31 C39 121.0(4) . .
C4 C3 C2 121.0(5) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C14 C9 C10 119.2(5) . .
C14 C9 C1 123.3(5) . .
C10 C9 C1 117.4(5) . .
C13 C12 C11 120.3(5) . .
C13 C12 C15 119.5(5) . .
C11 C12 C15 120.1(5) . .
C3 C2 C7 118.9(5) . .
C3 C2 C1 116.0(4) . .
C7 C2 C1 125.0(5) . .
C29 C24 C25 119.5(5) . .
C29 C24 C16 122.7(5) . .
C25 C24 C16 117.8(5) . .
O1 C1 C2 118.7(5) . .
O1 C1 C9 119.9(5) . .
C2 C1 C9 121.4(4) . .
C21 C22 C17 120.3(5) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
C21 C20 C19 119.0(5) . .
C21 C20 C23 120.4(5) . .
C19 C20 C23 120.5(5) . .
C4 C5 C6 119.2(5) . .
C4 C5 C8 120.3(5) . .
C6 C5 C8 120.5(5) . .
O5 C15 O4 124.1(5) . .
O5 C15 C12 119.8(5) . .
O4 C15 C12 116.2(5) . .
O6 C16 C17 119.0(5) . .
O6 C16 C24 120.5(5) . .
C17 C16 C24 120.5(4) . .
C6 C7 C2 120.5(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C28 C29 C24 120.2(5) . .
C28 C29 H29 119.9 . .
C24 C29 H29 119.9 . .
C11 C10 C9 120.6(5) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
O3 C8 O2 122.9(5) . 3_665
O3 C8 C5 118.4(5) . .
O2 C8 C5 118.7(5) 3_665 .
C19 C18 C17 120.2(5) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C26 C25 C24 120.0(5) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C3 C4 C5 120.0(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C22 C21 C20 120.0(5) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C27 C26 C25 119.2(5) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C34 C33 C32 120.7(5) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C43 C42 C41 119.9(5) . .
C43 C42 C45 121.0(5) . .
C41 C42 C45 119.1(5) . .
C43 C44 C39 120.5(5) . .
C43 C44 H44 119.7 . .
C39 C44 H44 119.7 . .
C40 C41 C42 120.4(5) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C41 C40 C39 119.8(5) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C18 C17 C22 119.4(5) . .
C18 C17 C16 117.9(5) . .
C22 C17 C16 122.6(5) . .
C40 C39 C44 119.4(5) . .
C40 C39 C31 122.8(5) . .
C44 C39 C31 117.8(4) . .
O14 C45 O15 123.3(5) . .
O14 C45 C42 120.7(5) . .
O15 C45 C42 116.0(5) . .
C37 C36 C35 120.6(5) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
O12 C38 O13 119.3(5) . .
O12 C38 C35 120.3(5) . .
O13 C38 C35 120.3(5) . .
O12 C38 Eu1 60.7(3) . .
O13 C38 Eu1 59.7(3) . .
C35 C38 Eu1 167.4(3) . .
O8 C23 O7 124.4(5) . .
O8 C23 C20 118.0(5) . .
O7 C23 C20 117.6(5) . .
C29 C28 C27 119.4(5) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C10 C11 C12 119.4(5) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C14 C13 C12 120.2(5) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C7 C6 C5 120.3(5) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O9 C30 O10 123.4(5) . .
O9 C30 C27 120.4(5) . .
O10 C30 C27 116.2(5) . .
C33 C34 C35 119.5(5) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.313(3) .
Eu1 O17 2.372(4) .
Eu1 O7 2.378(3) .
Eu1 O3 2.398(4) .
Eu1 O16 2.411(4) .
Eu1 O18 2.443(4) .
Eu1 O13 2.508(3) .
Eu1 O12 2.530(4) .
Eu1 C38 2.897(5) .
O15 C45 1.304(6) .
O4 C15 1.294(6) .
O3 C8 1.259(6) .
O2 C8 1.267(6) 3_665
O6 C16 1.221(6) .
O12 C38 1.265(6) .
O7 C23 1.268(6) .
O8 C23 1.254(6) .
O13 C38 1.269(6) .
O1 C1 1.220(6) .
O11 C31 1.223(6) .
C27 C26 1.386(7) .
C27 C28 1.391(7) .
C27 C30 1.501(7) .
O5 C15 1.245(6) .
C37 C36 1.384(7) .
C37 C32 1.397(7) .
C37 H37 0.9500 .
C35 C36 1.391(7) .
C35 C34 1.401(7) .
C35 C38 1.487(7) .
C19 C18 1.378(7) .
C19 C20 1.396(7) .
C19 H19 0.9500 .
C32 C33 1.391(7) .
C32 C31 1.497(7) .
C14 C13 1.383(7) .
C14 C9 1.396(7) .
C14 H14 0.9500 .
C43 C44 1.372(7) .
C43 C42 1.391(7) .
C43 H43 0.9500 .
C31 C39 1.507(7) .
C3 C4 1.391(7) .
C3 C2 1.392(7) .
C3 H3 0.9500 .
C9 C10 1.405(7) .
C9 C1 1.498(7) .
C12 C13 1.383(7) .
C12 C11 1.401(7) .
C12 C15 1.496(7) .
C2 C7 1.396(7) .
C2 C1 1.497(7) .
C24 C29 1.402(7) .
C24 C25 1.413(7) .
C24 C16 1.500(7) .
C22 C21 1.392(7) .
C22 C17 1.400(7) .
C22 H22 0.9500 .
C20 C21 1.394(7) .
C20 C23 1.504(7) .
C5 C4 1.394(7) .
C5 C6 1.402(7) .
C5 C8 1.498(7) .
C16 C17 1.496(7) .
C7 C6 1.388(7) .
C7 H7 0.9500 .
C29 C28 1.383(7) .
C29 H29 0.9500 .
C10 C11 1.377(7) .
C10 H10 0.9500 .
C8 O2 1.267(6) 3_665
C18 C17 1.388(7) .
C18 H18 0.9500 .
C25 C26 1.387(7) .
C25 H25 0.9500 .
C4 H4 0.9500 .
C21 H21 0.9500 .
C26 H26 0.9500 .
C33 C34 1.386(7) .
C33 H33 0.9500 .
C42 C41 1.399(7) .
C42 C45 1.485(7) .
C44 C39 1.404(7) .
C44 H44 0.9500 .
O14 C45 1.241(6) .
C41 C40 1.378(7) .
C41 H41 0.9500 .
C40 C39 1.399(7) .
C40 H40 0.9500 .
O9 C30 1.242(6) .
O10 C30 1.301(6) .
C36 H36 0.9500 .
C28 H28 0.9500 .
C11 H11 0.9500 .
C13 H13 0.9500 .
C6 H6 0.9500 .
C34 H34 0.9500 .
