#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342161.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_4342161
loop_
_publ_author_name
'Vieira, Bruno J. C.'
'Dias, João C'
'Santos, Isabel C.'
'Pereira, Laura C. J.'
'da Gama, Vasco'
'Waerenborgh, João C'
_publ_section_title
;
 Thermal Hysteresis in a Spin-Crossover Fe(III) Quinolylsalicylaldimine
 Complex, Fe(III)(5-Br-qsal)2Ni(dmit)2·solv: Solvent Effects.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1354
_journal_page_last               1362
_journal_paper_doi               10.1021/ic502278d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C32 H20 Br2 Fe N4 O2, C6 Ni S10, C3 H6 O'
_chemical_formula_sum            'C41 H26 Br2 Fe N4 Ni O3 S10'
_chemical_formula_weight         1217.64
_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                71.671(2)
_cell_angle_beta                 82.983(2)
_cell_angle_gamma                68.112(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7802(8)
_cell_length_b                   12.7915(10)
_cell_length_c                   15.7153(13)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.55
_cell_volume                     2262.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14868
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4831
_reflns_number_total             8536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502278d_si_005.cif
_cod_data_source_block           bh
_cod_depositor_comments
'Adding full bibliography for 4342161--4342164.cif.'
_cod_database_code               4342161
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
Ni1 Ni 0.5000 0.5000 0.0000 0.0407(2) Uani 1 2 d S
Ni2 Ni 0.0000 0.5000 0.0000 0.0416(2) Uani 1 2 d S
Br2 Br 0.40081(5) 0.45591(6) 0.22168(4) 0.0724(2) Uani 1 1 d .
Fe1 Fe 0.03526(5) 0.20908(6) 0.57353(5) 0.03652(19) Uani 1 1 d .
Br1 Br -0.50863(5) 0.16023(6) 0.49723(5) 0.0819(2) Uani 1 1 d .
S1 S 0.52002(11) 0.65625(12) 0.01064(11) 0.0564(4) Uani 1 1 d .
S2 S 0.32892(10) 0.59601(12) -0.04776(10) 0.0493(4) Uani 1 1 d .
S3 S 0.35774(12) 0.90906(13) -0.02630(11) 0.0629(4) Uani 1 1 d .
S4 S 0.18020(11) 0.85377(12) -0.07898(10) 0.0555(4) Uani 1 1 d .
S5 S 0.13576(15) 1.09867(15) -0.07899(15) 0.0933(6) Uani 1 1 d .
S6 S 0.17923(10) 0.40451(12) -0.00368(10) 0.0519(4) Uani 1 1 d .
S7 S -0.03462(10) 0.34563(12) 0.08390(10) 0.0500(4) Uani 1 1 d .
S8 S 0.32036(11) 0.15098(12) 0.09097(11) 0.0566(4) Uani 1 1 d .
S9 S 0.12422(12) 0.09960(13) 0.17388(11) 0.0593(4) Uani 1 1 d .
S10 S 0.35042(14) -0.08458(15) 0.22089(13) 0.0839(6) Uani 1 1 d .
O1 O -0.1137(2) 0.2948(3) 0.5244(2) 0.0459(9) Uani 1 1 d .
O2 O 0.1131(3) 0.2019(3) 0.4616(2) 0.0455(9) Uani 1 1 d .
N1 N 0.0024(3) 0.0522(3) 0.6015(2) 0.0345(9) Uani 1 1 d .
N2 N 0.1829(3) 0.0792(3) 0.6453(3) 0.0422(10) Uani 1 1 d .
N3 N 0.0848(3) 0.3500(3) 0.5710(3) 0.0337(9) Uani 1 1 d .
N4 N -0.0334(3) 0.2465(3) 0.6946(3) 0.0386(10) Uani 1 1 d .
C1 C -0.2010(4) 0.2628(4) 0.5244(3) 0.0419(12) Uani 1 1 d .
C2 C -0.3071(4) 0.3509(5) 0.4959(4) 0.0525(14) Uani 1 1 d .
H2 H -0.3158 0.4300 0.4810 0.063 Uiso 1 1 calc R
C3 C -0.3969(4) 0.3199(5) 0.4902(4) 0.0589(16) Uani 1 1 d .
H3 H -0.4666 0.3785 0.4721 0.071 Uiso 1 1 calc R
C4 C -0.3857(4) 0.2016(5) 0.5111(4) 0.0530(15) Uani 1 1 d .
C5 C -0.2857(4) 0.1157(5) 0.5404(4) 0.0510(14) Uani 1 1 d .
H5 H -0.2790 0.0372 0.5546 0.061 Uiso 1 1 calc R
C6 C -0.1910(4) 0.1437(4) 0.5497(3) 0.0385(12) Uani 1 1 d .
C7 C -0.0904(4) 0.0464(4) 0.5842(3) 0.0417(12) Uani 1 1 d .
H7 H -0.0926 -0.0285 0.5951 0.050 Uiso 1 1 calc R
C8 C 0.0932(4) -0.0526(4) 0.6418(3) 0.0357(12) Uani 1 1 d .
C9 C 0.0969(4) -0.1659(4) 0.6590(3) 0.0442(13) Uani 1 1 d .
H9 H 0.0354 -0.1793 0.6448 0.053 Uiso 1 1 calc R
C10 C 0.1923(5) -0.2613(5) 0.6977(4) 0.0575(16) Uani 1 1 d .
H10 H 0.1927 -0.3373 0.7092 0.069 Uiso 1 1 calc R
C11 C 0.2843(4) -0.2462(5) 0.7189(4) 0.0536(15) Uani 1 1 d .
H11 H 0.3471 -0.3111 0.7442 0.064 Uiso 1 1 calc R
C12 C 0.2839(4) -0.1314(5) 0.7024(3) 0.0452(13) Uani 1 1 d .
C13 C 0.1877(4) -0.0347(4) 0.6632(3) 0.0371(12) Uani 1 1 d .
C14 C 0.3743(4) -0.1070(5) 0.7250(4) 0.0574(15) Uani 1 1 d .
H14 H 0.4388 -0.1682 0.7515 0.069 Uiso 1 1 calc R
C15 C 0.3663(4) 0.0061(5) 0.7077(4) 0.0609(16) Uani 1 1 d .
H15 H 0.4251 0.0226 0.7231 0.073 Uiso 1 1 calc R
C16 C 0.2701(4) 0.0982(5) 0.6667(4) 0.0549(15) Uani 1 1 d .
H16 H 0.2671 0.1753 0.6541 0.066 Uiso 1 1 calc R
C17 C 0.1793(4) 0.2575(4) 0.4129(3) 0.0405(12) Uani 1 1 d .
C18 C 0.2331(4) 0.2244(5) 0.3372(4) 0.0528(14) Uani 1 1 d .
H18 H 0.2244 0.1619 0.3243 0.063 Uiso 1 1 calc R
C19 C 0.2988(4) 0.2831(5) 0.2814(4) 0.0548(15) Uani 1 1 d .
H19 H 0.3341 0.2604 0.2314 0.066 Uiso 1 1 calc R
C20 C 0.3115(4) 0.3757(5) 0.3008(3) 0.0462(13) Uani 1 1 d .
C21 C 0.2628(4) 0.4092(4) 0.3743(3) 0.0419(13) Uani 1 1 d .
H21 H 0.2734 0.4713 0.3862 0.050 Uiso 1 1 calc R
C22 C 0.1958(3) 0.3501(4) 0.4329(3) 0.0351(11) Uani 1 1 d .
C23 C 0.1471(4) 0.3917(4) 0.5088(3) 0.0387(12) Uani 1 1 d .
H23 H 0.1620 0.4554 0.5137 0.046 Uiso 1 1 calc R
C24 C 0.0465(3) 0.3962(4) 0.6442(3) 0.0324(11) Uani 1 1 d .
C25 C 0.0623(4) 0.4903(4) 0.6564(3) 0.0458(13) Uani 1 1 d .
H25 H 0.1032 0.5294 0.6142 0.055 Uiso 1 1 calc R
C26 C 0.0174(4) 0.5285(5) 0.7318(4) 0.0517(14) Uani 1 1 d .
H26 H 0.0305 0.5919 0.7392 0.062 Uiso 1 1 calc R
C27 C -0.0441(4) 0.4759(5) 0.7939(4) 0.0496(14) Uani 1 1 d .
H27 H -0.0734 0.5033 0.8432 0.060 Uiso 1 1 calc R
C28 C -0.0640(4) 0.3796(4) 0.7838(3) 0.0387(12) Uani 1 1 d .
C29 C -0.0179(3) 0.3387(4) 0.7089(3) 0.0352(11) Uani 1 1 d .
C30 C -0.1309(4) 0.3213(5) 0.8437(4) 0.0536(15) Uani 1 1 d .
H30 H -0.1632 0.3447 0.8941 0.064 Uiso 1 1 calc R
C31 C -0.1473(4) 0.2317(5) 0.8266(4) 0.0604(16) Uani 1 1 d .
H31 H -0.1920 0.1937 0.8649 0.072 Uiso 1 1 calc R
C32 C -0.0977(4) 0.1959(5) 0.7523(4) 0.0550(15) Uani 1 1 d .
H32 H -0.1100 0.1335 0.7424 0.066 Uiso 1 1 calc R
C33 C 0.3904(4) 0.7633(4) -0.0237(3) 0.0468(13) Uani 1 1 d .
C34 C 0.3082(4) 0.7364(4) -0.0486(3) 0.0418(13) Uani 1 1 d .
C35 C 0.2198(4) 0.9622(5) -0.0633(4) 0.0574(15) Uani 1 1 d .
C36 C 0.1910(4) 0.2669(4) 0.0652(3) 0.0435(13) Uani 1 1 d .
C37 C 0.0989(4) 0.2421(4) 0.1033(3) 0.0442(13) Uani 1 1 d .
C38 C 0.2704(4) 0.0465(5) 0.1647(4) 0.0525(14) Uani 1 1 d .
O3 O 0.3332(4) 0.3480(5) 0.6469(4) 0.1112(18) Uani 1 1 d .
C39 C 0.3598(6) 0.3369(6) 0.7186(6) 0.081(2) Uani 1 1 d .
C40 C 0.3284(7) 0.2705(9) 0.8066(6) 0.144(4) Uani 1 1 d .
H40A H 0.2940 0.2193 0.7984 0.216 Uiso 1 1 calc R
H40B H 0.2761 0.3245 0.8361 0.216 Uiso 1 1 calc R
H40C H 0.3947 0.2244 0.8427 0.216 Uiso 1 1 calc R
C41 C 0.4347(10) 0.3958(8) 0.7273(8) 0.216(6) Uani 1 1 d .
H41A H 0.5039 0.3379 0.7549 0.323 Uiso 1 1 calc R
H41B H 0.3989 0.4475 0.7637 0.323 Uiso 1 1 calc R
H41C H 0.4505 0.4408 0.6689 0.323 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
S2 Ni1 S2 180.0 . 2_665
S2 Ni1 S1 87.34(5) . 2_665
S2 Ni1 S1 92.66(5) 2_665 2_665
S2 Ni1 S1 92.66(5) . .
S2 Ni1 S1 87.34(5) 2_665 .
S1 Ni1 S1 180.00(8) 2_665 .
S6 Ni2 S6 180.00(8) 2_565 .
S6 Ni2 S7 86.81(5) 2_565 .
S6 Ni2 S7 93.19(5) . .
S6 Ni2 S7 93.19(5) 2_565 2_565
S6 Ni2 S7 86.81(5) . 2_565
S7 Ni2 S7 180.00(10) . 2_565
O1 Fe1 O2 96.75(14) . .
O1 Fe1 N1 88.76(13) . .
O2 Fe1 N1 97.03(13) . .
O1 Fe1 N3 100.24(14) . .
O2 Fe1 N3 89.36(13) . .
N1 Fe1 N3 168.32(15) . .
O1 Fe1 N4 87.07(14) . .
O2 Fe1 N4 166.63(13) . .
N1 Fe1 N4 95.86(14) . .
N3 Fe1 N4 77.34(14) . .
O1 Fe1 N2 165.13(14) . .
O2 Fe1 N2 90.22(14) . .
N1 Fe1 N2 77.33(15) . .
N3 Fe1 N2 92.93(14) . .
N4 Fe1 N2 89.14(15) . .
C33 S1 Ni1 102.39(18) . .
C34 S2 Ni1 102.65(17) . .
C35 S3 C33 97.3(3) . .
C35 S4 C34 97.7(2) . .
C36 S6 Ni2 102.14(16) . .
C37 S7 Ni2 101.55(16) . .
C38 S8 C36 97.9(2) . .
C38 S9 C37 98.1(2) . .
C1 O1 Fe1 132.4(3) . .
C17 O2 Fe1 132.2(3) . .
C7 N1 C8 120.2(4) . .
C7 N1 Fe1 124.7(3) . .
C8 N1 Fe1 115.1(3) . .
C16 N2 C13 119.0(4) . .
C16 N2 Fe1 126.7(3) . .
C13 N2 Fe1 114.1(3) . .
C23 N3 C24 121.0(4) . .
C23 N3 Fe1 124.0(3) . .
C24 N3 Fe1 115.0(3) . .
C32 N4 C29 117.9(4) . .
C32 N4 Fe1 126.4(3) . .
C29 N4 Fe1 115.4(3) . .
O1 C1 C6 122.1(4) . .
O1 C1 C2 119.0(4) . .
C6 C1 C2 118.8(4) . .
C3 C2 C1 120.1(5) . .
C2 C3 C4 121.0(5) . .
C5 C4 C3 120.0(5) . .
C5 C4 Br1 119.4(4) . .
C3 C4 Br1 120.5(4) . .
C4 C5 C6 120.9(5) . .
C1 C6 C5 118.9(4) . .
C1 C6 C7 124.5(4) . .
C5 C6 C7 116.6(4) . .
N1 C7 C6 126.6(4) . .
C9 C8 C13 118.6(4) . .
C9 C8 N1 126.4(4) . .
C13 C8 N1 115.0(4) . .
C8 C9 C10 120.5(5) . .
C11 C10 C9 121.9(5) . .
C10 C11 C12 119.4(5) . .
C11 C12 C13 118.9(5) . .
C11 C12 C14 123.4(5) . .
C13 C12 C14 117.7(5) . .
N2 C13 C8 117.9(4) . .
N2 C13 C12 121.4(4) . .
C8 C13 C12 120.7(4) . .
C15 C14 C12 119.5(5) . .
C14 C15 C16 120.3(5) . .
N2 C16 C15 122.1(5) . .
O2 C17 C18 118.6(4) . .
O2 C17 C22 122.6(4) . .
C18 C17 C22 118.8(4) . .
C19 C18 C17 121.1(5) . .
C20 C19 C18 119.3(5) . .
C21 C20 C19 121.6(5) . .
C21 C20 Br2 120.3(4) . .
C19 C20 Br2 118.1(4) . .
C20 C21 C22 120.4(5) . .
C17 C22 C21 118.9(4) . .
C17 C22 C23 124.5(4) . .
C21 C22 C23 116.6(4) . .
N3 C23 C22 126.9(4) . .
C25 C24 N3 126.6(4) . .
C25 C24 C29 118.8(4) . .
N3 C24 C29 114.6(4) . .
C24 C25 C26 120.6(5) . .
C27 C26 C25 121.8(5) . .
C26 C27 C28 119.7(5) . .
C27 C28 C29 119.2(4) . .
C27 C28 C30 123.8(5) . .
C29 C28 C30 117.0(5) . .
N4 C29 C28 122.6(4) . .
N4 C29 C24 117.5(4) . .
C28 C29 C24 119.9(4) . .
C31 C30 C28 119.2(5) . .
C30 C31 C32 120.3(5) . .
N4 C32 C31 123.1(5) . .
C34 C33 S1 120.8(4) . .
C34 C33 S3 116.9(4) . .
S1 C33 S3 122.3(3) . .
C33 C34 S2 121.5(4) . .
C33 C34 S4 115.4(4) . .
S2 C34 S4 123.1(3) . .
S5 C35 S4 123.7(3) . .
S5 C35 S3 123.5(3) . .
S4 C35 S3 112.8(3) . .
C37 C36 S6 121.2(4) . .
C37 C36 S8 115.9(4) . .
S6 C36 S8 122.9(3) . .
C36 C37 S7 121.8(4) . .
C36 C37 S9 116.0(4) . .
S7 C37 S9 122.2(3) . .
S10 C38 S8 124.3(3) . .
S10 C38 S9 123.6(3) . .
S8 C38 S9 112.0(3) . .
O3 C39 C41 118.5(9) . .
O3 C39 C40 129.6(8) . .
C41 C39 C40 111.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S2 2.1613(13) .
Ni1 S2 2.1613(13) 2_665
Ni1 S1 2.1656(14) 2_665
Ni1 S1 2.1656(14) .
Ni2 S6 2.1606(13) 2_565
Ni2 S6 2.1606(13) .
Ni2 S7 2.1690(13) .
Ni2 S7 2.1690(13) 2_565
Br2 C20 1.904(5) .
Fe1 O1 1.922(3) .
Fe1 O2 1.923(3) .
Fe1 N1 2.104(3) .
Fe1 N3 2.109(3) .
Fe1 N4 2.114(4) .
Fe1 N2 2.144(4) .
Br1 C4 1.891(5) .
S1 C33 1.725(5) .
S2 C34 1.710(5) .
S3 C35 1.737(5) .
S3 C33 1.740(5) .
S4 C35 1.735(5) .
S4 C34 1.751(5) .
S5 C35 1.630(5) .
S6 C36 1.714(5) .
S7 C37 1.717(5) .
S8 C38 1.737(5) .
S8 C36 1.747(5) .
S9 C38 1.738(5) .
S9 C37 1.741(5) .
S10 C38 1.628(5) .
O1 C1 1.324(5) .
O2 C17 1.325(5) .
N1 C7 1.282(5) .
N1 C8 1.425(5) .
N2 C16 1.327(6) .
N2 C13 1.373(5) .
N3 C23 1.293(5) .
N3 C24 1.410(5) .
N4 C32 1.328(5) .
N4 C29 1.355(5) .
C1 C6 1.408(6) .
C1 C2 1.415(6) .
C2 C3 1.367(7) .
C3 C4 1.398(7) .
C4 C5 1.352(7) .
C5 C6 1.419(6) .
C6 C7 1.431(6) .
C8 C9 1.371(6) .
C8 C13 1.407(6) .
C9 C10 1.397(7) .
C10 C11 1.355(7) .
C11 C12 1.407(7) .
C12 C13 1.411(6) .
C12 C14 1.413(7) .
C14 C15 1.350(7) .
C15 C16 1.396(7) .
C17 C18 1.402(6) .
C17 C22 1.408(6) .
C18 C19 1.384(7) .
C19 C20 1.380(7) .
C20 C21 1.357(6) .
C21 C22 1.416(6) .
C22 C23 1.437(6) .
C24 C25 1.364(6) .
C24 C29 1.424(6) .
C25 C26 1.401(6) .
C26 C27 1.348(6) .
C27 C28 1.405(6) .
C28 C29 1.411(6) .
C28 C30 1.418(6) .
C30 C31 1.348(7) .
C31 C32 1.383(7) .
C33 C34 1.353(6) .
C36 C37 1.354(6) .
O3 C39 1.168(8) .
C39 C41 1.463(10) .
C39 C40 1.475(10) .
