#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001668.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_4001668
loop_
_publ_author_name
'Dan-Hardi, Meenakshi'
'Chevreau, Hubert'
'Devic, Thomas'
'Horcajada, Patricia'
'Maurin, Guillaume'
'Férey, Gérard'
'Popov, Dmitry'
'Riekel, Christian'
'Wuttke, Stefan'
'Lavalley, Jean-Claude'
'Vimont, Alexandre'
'Boudewijns, Tom'
'de Vos, Dirk'
'Serre, Christian'
_publ_contact_author             'Christian Serre'
_publ_section_title
;
 How Interpenetration Ensures Rigidity and Permanent Porosity in a Highly
 Flexible Hybrid Solid
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2486
_journal_paper_doi               10.1021/cm300450x
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety
'(Fe 3+)3,(C14O4H8 2-)3, (O 2-), (OH-), 2(H2O)'
_chemical_formula_sum            'C42 H24 Fe3 O16'
_chemical_formula_weight         952.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.800(3)
_cell_length_b                   21.800(3)
_cell_length_c                   35.407(7)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      1.79
_cell_volume                     16827(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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'goniometer setup for micro-crystallography'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'ESRF ID13 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96130
_diffrn_reflns_av_R_equivalents  0.1983
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61077
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8159
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2663
_reflns_number_gt                5932
_reflns_number_total             8159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm300450x_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4001668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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
Fe1 Fe 0.28091(7) 0.00020(8) 0.09865(4) 0.1390(5) Uani 1 1 d U
Fe2 Fe 0.34289(7) -0.00270(7) 0.01349(4) 0.1369(5) Uani 1 1 d U
Fe3 Fe 0.19267(7) 0.00724(7) 0.02319(4) 0.1345(5) Uani 1 1 d U
O1 O 0.3524(4) 0.0609(4) 0.0976(2) 0.1504(15) Uani 1 1 d U
O2 O 0.3853(4) 0.0686(4) 0.0373(2) 0.1489(15) Uani 1 1 d U
C1 C 0.3848(6) 0.0847(5) 0.0717(4) 0.147(3) Uani 1 1 d U
C2 C 0.4279(6) 0.1349(6) 0.0817(4) 0.158(3) Uani 1 1 d U
C3 C 0.4475(6) 0.1425(6) 0.1197(4) 0.158(3) Uani 1 1 d U
H3 H 0.4337 0.1147 0.1386 0.189 Uiso 1 1 calc R
C4 C 0.4856(6) 0.1892(7) 0.1292(4) 0.170(4) Uani 1 1 d U
H4 H 0.4967 0.1948 0.1549 0.204 Uiso 1 1 calc R
C5 C 0.5092(7) 0.2297(6) 0.1016(4) 0.165(4) Uani 1 1 d U
C6 C 0.4926(8) 0.2196(7) 0.0654(4) 0.186(5) Uani 1 1 d U
H6 H 0.5084 0.2457 0.0463 0.224 Uiso 1 1 calc R
C7 C 0.4519(8) 0.1708(7) 0.0550(4) 0.180(5) Uani 1 1 d U
H7 H 0.4421 0.1641 0.0292 0.216 Uiso 1 1 calc R
C8 C 0.5480(6) 0.2824(7) 0.1129(4) 0.164(4) Uani 1 1 d U
C9 C 0.5336(7) 0.3146(6) 0.1450(4) 0.160(3) Uani 1 1 d U
H9 H 0.4964 0.3068 0.1580 0.192 Uiso 1 1 calc R
C10 C 0.5744(6) 0.3586(6) 0.1580(3) 0.150(3) Uani 1 1 d U
H10 H 0.5658 0.3785 0.1813 0.180 Uiso 1 1 calc R
C11 C 0.6263(5) 0.3746(6) 0.1388(4) 0.150(3) Uani 1 1 d U
C12 C 0.6377(6) 0.3448(7) 0.1064(4) 0.162(4) Uani 1 1 d U
H12 H 0.6735 0.3547 0.0924 0.195 Uiso 1 1 calc R
C13 C 0.5987(7) 0.2999(7) 0.0931(4) 0.173(4) Uani 1 1 d U
H13 H 0.6074 0.2808 0.0696 0.207 Uiso 1 1 calc R
C14 C 0.6699(6) 0.4187(5) 0.1562(4) 0.142(3) Uani 1 1 d U
O3 O 0.1558(4) 0.0591(4) 0.0628(2) 0.1491(17) Uani 1 1 d U
O4 O 0.2210(4) 0.0688(4) 0.1110(2) 0.1480(15) Uani 1 1 d U
O5 O 0.1616(4) -0.0678(4) 0.0502(2) 0.1542(18) Uani 1 1 d U
O6 O 0.2111(4) -0.0625(4) 0.1055(2) 0.1514(15) Uani 1 1 d U
C15 C 0.1720(6) -0.0845(6) 0.0831(4) 0.158(3) Uani 1 1 d U
C16 C 0.1332(9) -0.1359(8) 0.0982(5) 0.202(4) Uani 1 1 d U
C17 C 0.0867(9) -0.1608(9) 0.0767(5) 0.217(4) Uani 1 1 d U
H17 H 0.0789 -0.1434 0.0526 0.261 Uiso 1 1 calc R
C18 C 0.0517(9) -0.2080(9) 0.0877(5) 0.221(4) Uani 1 1 d U
H18 H 0.0267 -0.2279 0.0695 0.265 Uiso 1 1 calc RD
C19 C 0.0506(10) -0.2282(9) 0.1235(5) 0.215(4) Uani 1 1 d U
C20 C 0.0994(9) -0.2070(9) 0.1443(5) 0.216(4) Uani 1 1 d U
H20 H 0.1084 -0.2266 0.1676 0.259 Uiso 1 1 calc R
C21 C 0.1382(9) -0.1561(9) 0.1327(5) 0.208(4) Uani 1 1 d U
H21 H 0.1665 -0.1380 0.1498 0.250 Uiso 1 1 calc R
C22 C 0.0088(10) -0.2754(9) 0.1371(5) 0.214(4) Uani 1 1 d U
C23 C -0.0394(9) -0.2916(9) 0.1159(6) 0.219(5) Uani 1 1 d U
H23 H -0.0453 -0.2707 0.0926 0.263 Uiso 1 1 calc RD
C24 C 0.4170(8) -0.1616(8) 0.1240(5) 0.194(4) Uani 1 1 d U
H24 H 0.3837 -0.1508 0.1399 0.233 Uiso 1 1 calc R
C25 C 0.4269(8) -0.1335(8) 0.0896(5) 0.182(3) Uani 1 1 d U
C26 C 0.4817(8) -0.1441(8) 0.0716(5) 0.197(4) Uani 1 1 d U
H26 H 0.4931 -0.1193 0.0506 0.236 Uiso 1 1 calc R
C27 C 0.0202(9) -0.3099(9) 0.1667(6) 0.220(5) Uani 1 1 d U
H27 H 0.0569 -0.3028 0.1805 0.263 Uiso 1 1 calc R
C28 C 0.3824(7) -0.0849(7) 0.0767(4) 0.166(3) Uani 1 1 d U
O7 O 0.3922(4) -0.0633(4) 0.0453(2) 0.1499(15) Uani 1 1 d U
O8 O 0.3428(4) -0.0699(4) 0.0988(2) 0.1532(15) Uani 1 1 d U
O9 O 0.2096(3) -0.0487(3) -0.0204(2) 0.1415(16) Uani 1 1 d U
O10 O 0.3101(4) -0.0728(3) -0.0166(2) 0.1453(15) Uani 1 1 d U
C29 C 0.2574(6) -0.0788(5) -0.0301(3) 0.143(3) Uani 1 1 d U
C30 C 0.2484(6) -0.1263(5) -0.0608(4) 0.150(3) Uani 1 1 d U
C31 C 0.3004(6) -0.1561(6) -0.0741(4) 0.160(4) Uani 1 1 d U
H31 H 0.3393 -0.1490 -0.0629 0.192 Uiso 1 1 calc R
C32 C 0.2946(6) -0.1959(7) -0.1036(4) 0.169(4) Uani 1 1 d U
H32 H 0.3305 -0.2149 -0.1133 0.203 Uiso 1 1 calc R
C33 C 0.2407(6) -0.2093(6) -0.1196(4) 0.152(3) Uani 1 1 d U
C34 C 0.1883(6) -0.1793(6) -0.1053(4) 0.167(4) Uani 1 1 d U
H34 H 0.1492 -0.1884 -0.1157 0.201 Uiso 1 1 calc R
C35 C 0.1929(6) -0.1375(6) -0.0768(4) 0.159(4) Uani 1 1 d U
H35 H 0.1575 -0.1163 -0.0683 0.191 Uiso 1 1 calc R
C36 C 0.2355(6) -0.2546(6) -0.1487(4) 0.151(3) Uani 1 1 d U
C37 C 0.2188(6) 0.2408(6) -0.0748(4) 0.149(3) Uani 1 1 d U
H37 H 0.1877 0.2712 -0.0733 0.178 Uiso 1 1 calc R
C38 C 0.2185(5) 0.1896(5) -0.0494(3) 0.145(3) Uani 1 1 d U
H38 H 0.1850 0.1844 -0.0325 0.174 Uiso 1 1 calc R
C39 C 0.2666(6) 0.1472(5) -0.0490(3) 0.141(3) Uani 1 1 d U
C40 C 0.3136(6) 0.1553(6) -0.0739(4) 0.158(4) Uani 1 1 d U
H40 H 0.3465 0.1267 -0.0742 0.189 Uiso 1 1 calc R
C41 C 0.3146(7) 0.2040(6) -0.0988(4) 0.165(4) Uani 1 1 d U
H41 H 0.3494 0.2099 -0.1146 0.198 Uiso 1 1 calc R
C42 C 0.2644(5) 0.0927(4) -0.0246(3) 0.132(2) Uani 1 1 d U
O11 O 0.3103(3) 0.0580(3) -0.0249(2) 0.1409(14) Uani 1 1 d U
O12 O 0.2160(3) 0.0841(3) -0.0061(2) 0.1405(16) Uani 1 1 d U
O13 O 0.2732(3) 0.0023(3) 0.04486(18) 0.1379(12) Uani 1 1 d U
O14 O 0.4192(4) -0.0086(4) -0.0234(2) 0.164(2) Uani 1 1 d U
O15 O 0.1030(4) 0.0170(5) -0.0006(2) 0.173(3) Uani 1 1 d U
O16 O 0.2926(4) -0.0009(4) 0.1562(2) 0.169(2) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 '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 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3090 1.4520 '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
O13 Fe1 O8 94.5(3) . .
O13 Fe1 O4 98.1(3) . .
O8 Fe1 O4 167.4(3) . .
O13 Fe1 O16 177.8(3) . .
O8 Fe1 O16 84.6(4) . .
O4 Fe1 O16 82.8(3) . .
O13 Fe1 O1 92.0(3) . .
O8 Fe1 O1 88.9(3) . .
O4 Fe1 O1 91.0(3) . .
O16 Fe1 O1 86.0(4) . .
O13 Fe1 O6 93.9(3) . .
O8 Fe1 O6 89.5(3) . .
O4 Fe1 O6 89.3(3) . .
O16 Fe1 O6 88.1(4) . .
O1 Fe1 O6 174.1(3) . .
O13 Fe2 O10 94.0(3) . .
O13 Fe2 O2 94.6(3) . .
O10 Fe2 O2 171.2(3) . .
O13 Fe2 O11 94.3(3) . .
O10 Fe2 O11 90.9(3) . .
O2 Fe2 O11 86.4(3) . .
O13 Fe2 O7 97.8(3) . .
O10 Fe2 O7 89.3(3) . .
O2 Fe2 O7 91.5(3) . .
O11 Fe2 O7 167.8(3) . .
O13 Fe2 O14 178.0(3) . .
O10 Fe2 O14 84.6(3) . .
O2 Fe2 O14 86.8(3) . .
O11 Fe2 O14 84.3(3) . .
O7 Fe2 O14 83.6(3) . .
O13 Fe3 O3 97.0(3) . .
O13 Fe3 O9 96.0(3) . .
O3 Fe3 O9 166.6(3) . .
O13 Fe3 O5 94.1(3) . .
O3 Fe3 O5 89.5(3) . .
O9 Fe3 O5 86.2(3) . .
O13 Fe3 O12 91.3(3) . .
O3 Fe3 O12 89.5(3) . .
O9 Fe3 O12 93.6(3) . .
O5 Fe3 O12 174.6(3) . .
O13 Fe3 O15 177.5(4) . .
O3 Fe3 O15 81.4(4) . .
O9 Fe3 O15 85.7(3) . .
O5 Fe3 O15 87.8(4) . .
O12 Fe3 O15 86.9(3) . .
C1 O1 Fe1 134.5(8) . .
C1 O2 Fe2 128.2(8) . .
O2 C1 O1 126.0(11) . .
O2 C1 C2 115.3(11) . .
O1 C1 C2 118.7(11) . .
C7 C2 C3 118.9(12) . .
C7 C2 C1 120.9(12) . .
C3 C2 C1 120.1(12) . .
C4 C3 C2 120.3(13) . .
C3 C4 C5 121.4(12) . .
C6 C5 C4 117.2(12) . .
C6 C5 C8 122.4(13) . .
C4 C5 C8 120.3(12) . .
C5 C6 C7 122.1(13) . .
C2 C7 C6 119.8(12) . .
C9 C8 C13 117.8(12) . .
C9 C8 C5 119.4(12) . .
C13 C8 C5 122.8(13) . .
C8 C9 C10 119.0(12) . .
C11 C10 C9 122.8(12) . .
C10 C11 C12 117.1(12) . .
C10 C11 C14 119.3(11) . .
C12 C11 C14 123.3(12) . .
C11 C12 C13 121.5(13) . .
C8 C13 C12 121.5(13) . .
O3 C14 O4 123.0(11) 6 6
O3 C14 C11 117.5(11) 6 .
O4 C14 C11 119.5(11) 6 .
C14 O3 Fe3 138.9(8) 6_455 .
C14 O4 Fe1 127.2(7) 6_455 .
C15 O5 Fe3 128.6(9) . .
C15 O6 Fe1 132.9(8) . .
O5 C15 O6 126.9(12) . .
O5 C15 C16 116.7(13) . .
O6 C15 C16 116.3(13) . .
C21 C16 C17 116.5(15) . .
C21 C16 C15 122.5(16) . .
C17 C16 C15 120.8(15) . .
C16 C17 C18 124.0(17) . .
C19 C18 C17 122.7(18) . .
C18 C19 C20 112.3(16) . .
C18 C19 C22 123.8(17) . .
C20 C19 C22 123.2(16) . .
C19 C20 C21 123.8(17) . .
C16 C21 C20 118.3(17) . .
C23 C22 C27 116.4(16) . .
C23 C22 C19 119.5(16) . .
C27 C22 C19 123.3(18) . .
C22 C23 C24 124.5(16) . 6_445
C25 C24 C23 115.6(16) . 6_545
C26 C25 C24 118.1(14) . .
C26 C25 C28 122.4(14) . .
C24 C25 C28 118.8(14) . .
C25 C26 C27 120.9(16) . 6_545
C22 C27 C26 123.0(18) . 6_445
O8 C28 O7 127.4(12) . .
O8 C28 C25 116.8(12) . .
O7 C28 C25 115.7(13) . .
C28 O7 Fe2 131.1(9) . .
C28 O8 Fe1 132.2(8) . .
C29 O9 Fe3 132.0(7) . .
C29 O10 Fe2 127.8(7) . .
O10 C29 O9 126.3(10) . .
O10 C29 C30 117.7(11) . .
O9 C29 C30 116.0(11) . .
C35 C30 C31 120.1(11) . .
C35 C30 C29 122.6(11) . .
C31 C30 C29 117.2(11) . .
C32 C31 C30 118.8(12) . .
C31 C32 C33 123.0(13) . .
C32 C33 C36 121.7(12) . .
C32 C33 C34 117.3(11) . .
C36 C33 C34 120.9(11) . .
C35 C34 C33 121.1(12) . .
C34 C35 C30 119.6(12) . .
C37 C36 C33 119.0(11) 5_544 .
C37 C36 C41 118.1(11) 5_544 5_544
C33 C36 C41 122.9(11) . 5_544
C36 C37 C38 119.4(11) 5_554 .
C39 C38 C37 121.0(11) . .
C40 C39 C38 118.3(10) . .
C40 C39 C42 120.6(11) . .
C38 C39 C42 120.9(10) . .
C39 C40 C41 121.6(12) . .
C40 C41 C36 121.1(12) . 5_554
O12 C42 O11 125.7(9) . .
O12 C42 C39 117.0(10) . .
O11 C42 C39 117.2(10) . .
C42 O11 Fe2 132.0(7) . .
C42 O12 Fe3 126.7(7) . .
Fe2 O13 Fe1 121.0(4) . .
Fe2 O13 Fe3 120.3(3) . .
Fe1 O13 Fe3 118.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O13 1.912(7) .
Fe1 O8 2.039(8) .
Fe1 O4 2.033(8) .
Fe1 O16 2.053(9) .
Fe1 O1 2.046(8) .
Fe1 O6 2.060(8) .
Fe2 O13 1.884(7) .
Fe2 O10 1.995(8) .
Fe2 O2 1.997(8) .
Fe2 O11 2.024(7) .
Fe2 O7 2.043(8) .
Fe2 O14 2.119(8) .
Fe3 O13 1.920(7) .
Fe3 O3 1.971(8) .
Fe3 O9 2.000(7) .
Fe3 O5 2.012(8) .
Fe3 O12 2.035(7) .
Fe3 O15 2.138(8) .
O1 C1 1.269(14) .
O2 C1 1.267(14) .
C1 C2 1.484(17) .
C2 C7 1.334(19) .
C2 C3 1.423(19) .
C3 C4 1.357(18) .
C4 C5 1.414(19) .
C5 C6 1.348(19) .
C5 C8 1.481(17) .
C6 C7 1.433(18) .
C8 C9 1.370(19) .
C8 C13 1.365(19) .
C9 C10 1.388(17) .
C10 C11 1.365(18) .
C11 C12 1.342(18) .
C11 C14 1.483(17) .
C12 C13 1.379(18) .
C14 O3 1.241(14) 6
C14 O4 1.300(14) 6
O3 C14 1.241(14) 6_455
O4 C14 1.300(14) 6_455
O5 C15 1.242(15) .
O6 C15 1.258(15) .
C15 C16 1.50(2) .
C16 C21 1.30(2) .
C16 C17 1.38(2) .
C17 C18 1.34(2) .
C18 C19 1.34(2) .
C19 C20 1.37(2) .
C19 C22 1.45(2) .
C20 C21 1.45(2) .
C22 C23 1.34(2) .
C22 C27 1.31(2) .
C23 C24 1.44(2) 6_445
C24 C25 1.38(2) .
C24 C23 1.44(2) 6_545
C25 C26 1.38(2) .
C25 C28 1.506(19) .
C26 C27 1.37(2) 6_545
C27 C26 1.37(2) 6_445
C28 O8 1.211(15) .
C28 O7 1.225(15) .
O9 C29 1.279(14) .
O10 C29 1.250(14) .
C29 C30 1.515(16) .
C30 C35 1.360(18) .
C30 C31 1.389(17) .
C31 C32 1.364(18) .
C32 C33 1.335(18) .
C33 C36 1.432(17) .
C33 C34 1.412(18) .
C34 C35 1.362(17) .
C36 C37 1.371(17) 5_544
C36 C41 1.419(18) 5_544
C37 C36 1.371(17) 5_554
C37 C38 1.435(16) .
C38 C39 1.397(16) .
C39 C40 1.363(16) .
C39 C42 1.470(15) .
C40 C41 1.380(17) .
C41 C36 1.419(18) 5_554
C42 O12 1.257(12) .
C42 O11 1.255(12) .
