#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301982.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_4301982
loop_
_publ_author_name
'Nabarun Roy'
'Stephen Sproules'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
Trivalent Iron and Ruthenium Complexes with a Redox Noninnocent
(2-Mercaptophenylimino)-methyl-4,6-di-tert-butylphenolate(2-) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3783
_journal_page_last               3791
_journal_paper_doi               10.1021/ic8023716
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C42 H50 Br Fe N2 O2 S2'
_chemical_formula_weight         814.72
_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                105.525(3)
_cell_angle_beta                 100.812(3)
_cell_angle_gamma                90.288(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5168(2)
_cell_length_b                   12.0611(3)
_cell_length_c                   18.5063(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2006.95(9)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1072 images at 1.0 deg. stepwise rotation in omega and phi, 50 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61081
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2006/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         14438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+1.5202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                13574
_reflns_number_total             14438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8023716_si_002_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2006.94(8)
_cod_database_code               4301982
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.724557(12) 0.014025(10) -0.364837(7) 0.01432(3) Uani 1 1 d . . .
Fe1 Fe -0.486456(17) 0.008199(14) -0.284272(9) 0.00988(3) Uani 1 1 d . . .
O1 O -0.55388(9) 0.04450(7) -0.19036(5) 0.01302(15) Uani 1 1 d . . .
C2 C -0.48136(12) 0.09520(10) -0.12094(6) 0.01206(18) Uani 1 1 d . . .
C3 C -0.54813(12) 0.17378(10) -0.06651(7) 0.01323(19) Uani 1 1 d . . .
C4 C -0.46338(13) 0.22804(11) 0.00422(7) 0.0149(2) Uani 1 1 d . . .
H4 H -0.5069 0.2819 0.0398 0.018 Uiso 1 1 calc R . .
C5 C -0.31744(13) 0.20910(10) 0.02710(6) 0.01410(19) Uani 1 1 d . . .
C6 C -0.25704(13) 0.12903(10) -0.02442(7) 0.01420(19) Uani 1 1 d . . .
H6 H -0.1604 0.1111 -0.0102 0.017 Uiso 1 1 calc R . .
C7 C -0.33588(12) 0.07280(10) -0.09809(6) 0.01277(19) Uani 1 1 d . . .
C8 C -0.25941(12) -0.00560(10) -0.14792(7) 0.01356(19) Uani 1 1 d . . .
H8 H -0.1683 -0.0252 -0.1252 0.016 Uiso 1 1 calc R . .
N9 N -0.30202(11) -0.05232(8) -0.22075(6) 0.01255(17) Uani 1 1 d . . .
C10 C -0.20661(12) -0.12626(10) -0.25909(6) 0.01232(18) Uani 1 1 d . . .
C11 C -0.07689(13) -0.08248(11) -0.26756(7) 0.0149(2) Uani 1 1 d . . .
H11 H -0.0495 -0.0029 -0.2461 0.018 Uiso 1 1 calc R . .
C12 C 0.01281(13) -0.15517(11) -0.30741(7) 0.0174(2) Uani 1 1 d . . .
H12 H 0.1024 -0.1253 -0.3118 0.021 Uiso 1 1 calc R . .
C13 C -0.02813(14) -0.27134(11) -0.34080(7) 0.0181(2) Uani 1 1 d . . .
H13 H 0.0330 -0.3205 -0.3683 0.022 Uiso 1 1 calc R . .
C14 C -0.15906(13) -0.31521(11) -0.33372(7) 0.0160(2) Uani 1 1 d . . .
H14 H -0.1880 -0.3941 -0.3573 0.019 Uiso 1 1 calc R . .
C15 C -0.24784(12) -0.24370(10) -0.29214(6) 0.01267(18) Uani 1 1 d . . .
S16 S -0.40568(3) -0.30590(3) -0.278260(18) 0.01492(5) Uani 1 1 d . . .
C17 C -0.70726(13) 0.19804(11) -0.08609(7) 0.0159(2) Uani 1 1 d . . .
C18 C -0.75552(15) 0.28367(14) -0.01864(8) 0.0255(3) Uani 1 1 d . . .
H18A H -0.7406 0.2522 0.0257 0.038 Uiso 1 1 calc R . .
H18B H -0.8574 0.2963 -0.0330 0.038 Uiso 1 1 calc R . .
H18C H -0.6993 0.3571 -0.0056 0.038 Uiso 1 1 calc R . .
C19 C -0.79950(15) 0.08507(13) -0.10511(8) 0.0231(3) Uani 1 1 d . . .
H19A H -0.7776 0.0312 -0.1510 0.035 Uiso 1 1 calc R . .
H19B H -0.9011 0.1012 -0.1143 0.035 Uiso 1 1 calc R . .
H19C H -0.7786 0.0508 -0.0621 0.035 Uiso 1 1 calc R . .
C20 C -0.73584(16) 0.25014(13) -0.15460(8) 0.0234(3) Uani 1 1 d . . .
H20A H -0.6764 0.3218 -0.1424 0.035 Uiso 1 1 calc R . .
H20B H -0.8372 0.2665 -0.1654 0.035 Uiso 1 1 calc R . .
H20C H -0.7121 0.1952 -0.1996 0.035 Uiso 1 1 calc R . .
C21 C -0.23440(13) 0.27831(11) 0.10565(7) 0.0163(2) Uani 1 1 d . . .
C22 C -0.07884(14) 0.24423(12) 0.12075(7) 0.0199(2) Uani 1 1 d . . .
H22A H -0.0776 0.1622 0.1186 0.030 Uiso 1 1 calc R . .
H22B H -0.0297 0.2901 0.1715 0.030 Uiso 1 1 calc R . .
H22C H -0.0298 0.2586 0.0818 0.030 Uiso 1 1 calc R . .
C23 C -0.30780(16) 0.25722(15) 0.16861(8) 0.0257(3) Uani 1 1 d . . .
H23A H -0.3085 0.1751 0.1662 0.039 Uiso 1 1 calc R . .
H23B H -0.4065 0.2811 0.1609 0.039 Uiso 1 1 calc R . .
H23C H -0.2551 0.3021 0.2188 0.039 Uiso 1 1 calc R . .
C24 C -0.23469(16) 0.40746(12) 0.10973(8) 0.0237(3) Uani 1 1 d . . .
H24A H -0.1832 0.4524 0.1602 0.035 Uiso 1 1 calc R . .
H24B H -0.3337 0.4305 0.1015 0.035 Uiso 1 1 calc R . .
H24C H -0.1874 0.4217 0.0701 0.035 Uiso 1 1 calc R . .
O31 O -0.38712(9) 0.15159(7) -0.27003(5) 0.01323(15) Uani 1 1 d . . .
C32 C -0.28328(12) 0.18625(10) -0.29868(6) 0.01153(18) Uani 1 1 d . . .
C33 C -0.21715(12) 0.30011(10) -0.26695(6) 0.01198(18) Uani 1 1 d . . .
C34 C -0.11156(12) 0.33216(10) -0.30158(7) 0.01403(19) Uani 1 1 d . . .
H34 H -0.0671 0.4075 -0.2804 0.017 Uiso 1 1 calc R . .
C35 C -0.06565(12) 0.26082(10) -0.36591(7) 0.01346(19) Uani 1 1 d . . .
C36 C -0.12953(13) 0.15108(10) -0.39509(7) 0.01408(19) Uani 1 1 d . . .
H36 H -0.1005 0.1002 -0.4378 0.017 Uiso 1 1 calc R . .
C37 C -0.23758(12) 0.11255(10) -0.36275(6) 0.01221(18) Uani 1 1 d . . .
C38 C -0.30272(12) 0.00011(10) -0.40350(6) 0.01234(18) Uani 1 1 d . . .
H38 H -0.2656 -0.0389 -0.4471 0.015 Uiso 1 1 calc R . .
N39 N -0.40635(10) -0.05504(8) -0.38815(5) 0.01116(16) Uani 1 1 d . . .
C40 C -0.46499(12) -0.15999(9) -0.44315(6) 0.01137(18) Uani 1 1 d . . .
C41 C -0.45722(13) -0.18285(11) -0.52066(7) 0.0146(2) Uani 1 1 d . . .
H41 H -0.4148 -0.1262 -0.5384 0.017 Uiso 1 1 calc R . .
C42 C -0.51115(13) -0.28784(11) -0.57172(7) 0.0178(2) Uani 1 1 d . . .
H42 H -0.5032 -0.3029 -0.6238 0.021 Uiso 1 1 calc R . .
C43 C -0.57654(14) -0.37103(12) -0.54765(8) 0.0204(2) Uani 1 1 d . . .
H43 H -0.6104 -0.4434 -0.5827 0.024 Uiso 1 1 calc R . .
C44 C -0.59194(14) -0.34752(11) -0.47199(8) 0.0183(2) Uani 1 1 d . . .
H44 H -0.6391 -0.4030 -0.4554 0.022 Uiso 1 1 calc R . .
C45 C -0.53810(12) -0.24221(10) -0.42032(6) 0.01297(19) Uani 1 1 d . . .
S46 S -0.56370(3) -0.21211(2) -0.324854(16) 0.01232(5) Uani 1 1 d . . .
C47 C -0.26041(13) 0.38416(10) -0.19717(7) 0.01381(19) Uani 1 1 d . . .
C48 C -0.17715(15) 0.50161(11) -0.17443(8) 0.0201(2) Uani 1 1 d . . .
H48A H -0.2093 0.5529 -0.1306 0.030 Uiso 1 1 calc R . .
H48B H -0.1946 0.5356 -0.2176 0.030 Uiso 1 1 calc R . .
H48C H -0.0745 0.4913 -0.1606 0.030 Uiso 1 1 calc R . .
C49 C -0.42099(14) 0.40635(11) -0.21390(8) 0.0189(2) Uani 1 1 d . . .
H49A H -0.4777 0.3329 -0.2290 0.028 Uiso 1 1 calc R . .
H49B H -0.4402 0.4436 -0.2555 0.028 Uiso 1 1 calc R . .
H49C H -0.4472 0.4567 -0.1679 0.028 Uiso 1 1 calc R . .
C50 C -0.22785(17) 0.33378(12) -0.12808(8) 0.0230(3) Uani 1 1 d . . .
H50A H -0.2838 0.2605 -0.1397 0.035 Uiso 1 1 calc R . .
H50B H -0.2535 0.3881 -0.0834 0.035 Uiso 1 1 calc R . .
H50C H -0.1255 0.3206 -0.1171 0.035 Uiso 1 1 calc R . .
C51 C 0.04859(13) 0.30686(10) -0.40061(7) 0.0154(2) Uani 1 1 d . . .
C52 C 0.07881(14) 0.21771(11) -0.47143(7) 0.0176(2) Uani 1 1 d . . .
H52A H -0.0098 0.1964 -0.5100 0.026 Uiso 1 1 calc R . .
H52B H 0.1147 0.1490 -0.4571 0.026 Uiso 1 1 calc R . .
H52C H 0.1508 0.2507 -0.4925 0.026 Uiso 1 1 calc R . .
C53 C 0.18860(14) 0.34052(12) -0.34073(8) 0.0218(2) Uani 1 1 d . . .
H53A H 0.2253 0.2719 -0.3266 0.033 Uiso 1 1 calc R . .
H53B H 0.1699 0.3974 -0.2952 0.033 Uiso 1 1 calc R . .
H53C H 0.2597 0.3737 -0.3622 0.033 Uiso 1 1 calc R . .
C54 C -0.00397(17) 0.41435(13) -0.42473(11) 0.0291(3) Uani 1 1 d . . .
H54A H 0.0681 0.4432 -0.4478 0.044 Uiso 1 1 calc R . .
H54B H -0.0192 0.4742 -0.3797 0.044 Uiso 1 1 calc R . .
H54C H -0.0943 0.3942 -0.4621 0.044 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'
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
_geom_angle_publ_flag
O31 Fe1 O1 97.94(4) . . ?
O31 Fe1 N39 88.05(4) . . ?
O1 Fe1 N39 172.45(4) . . ?
O31 Fe1 N9 91.30(4) . . ?
O1 Fe1 N9 84.97(4) . . ?
N39 Fe1 N9 90.32(4) . . ?
O31 Fe1 Br1 106.45(3) . . ?
O1 Fe1 Br1 94.85(3) . . ?
N39 Fe1 Br1 87.81(3) . . ?
N9 Fe1 Br1 162.07(3) . . ?
O31 Fe1 S46 163.35(3) . . ?
O1 Fe1 S46 96.09(3) . . ?
N39 Fe1 S46 77.31(3) . . ?
N9 Fe1 S46 81.03(3) . . ?
Br1 Fe1 S46 81.173(9) . . ?
C2 O1 Fe1 128.07(7) . . ?
O1 C2 C7 121.01(10) . . ?
O1 C2 C3 120.71(10) . . ?
C7 C2 C3 118.27(10) . . ?
C4 C3 C2 117.51(11) . . ?
C4 C3 C17 121.37(10) . . ?
C2 C3 C17 121.12(10) . . ?
C3 C4 C5 124.86(11) . . ?
C6 C5 C4 116.83(10) . . ?
C6 C5 C21 123.51(11) . . ?
C4 C5 C21 119.65(10) . . ?
C5 C6 C7 121.29(11) . . ?
C6 C7 C2 121.12(10) . . ?
C6 C7 C8 116.15(10) . . ?
C2 C7 C8 122.73(10) . . ?
N9 C8 C7 126.68(11) . . ?
C8 N9 C10 116.93(10) . . ?
C8 N9 Fe1 120.67(8) . . ?
C10 N9 Fe1 121.12(7) . . ?
C11 C10 C15 119.71(10) . . ?
C11 C10 N9 120.86(10) . . ?
C15 C10 N9 119.35(10) . . ?
C10 C11 C12 120.13(11) . . ?
C13 C12 C11 120.35(11) . . ?
C12 C13 C14 119.77(11) . . ?
C13 C14 C15 120.27(11) . . ?
C14 C15 C10 119.74(11) . . ?
C14 C15 S16 118.49(9) . . ?
C10 C15 S16 121.68(9) . . ?
C15 S16 S46 102.08(4) . . ?
C3 C17 C18 111.83(10) . . ?
C3 C17 C19 109.38(10) . . ?
C18 C17 C19 107.57(11) . . ?
C3 C17 C20 110.81(10) . . ?
C18 C17 C20 107.45(11) . . ?
C19 C17 C20 109.73(11) . . ?
C5 C21 C22 112.02(10) . . ?
C5 C21 C24 109.01(10) . . ?
C22 C21 C24 108.89(11) . . ?
C5 C21 C23 109.55(10) . . ?
C22 C21 C23 108.34(11) . . ?
C24 C21 C23 108.98(11) . . ?
C32 O31 Fe1 134.88(7) . . ?
O31 C32 C37 120.78(10) . . ?
O31 C32 C33 120.51(10) . . ?
C37 C32 C33 118.69(10) . . ?
C34 C33 C32 117.44(10) . . ?
C34 C33 C47 121.07(10) . . ?
C32 C33 C47 121.48(10) . . ?
C33 C34 C35 124.85(11) . . ?
C36 C35 C34 116.81(10) . . ?
C36 C35 C51 123.00(10) . . ?
C34 C35 C51 120.19(10) . . ?
C35 C36 C37 121.42(11) . . ?
C36 C37 C32 120.79(10) . . ?
C36 C37 C38 114.87(10) . . ?
C32 C37 C38 124.13(10) . . ?
N39 C38 C37 128.07(10) . . ?
C38 N39 C40 117.24(10) . . ?
C38 N39 Fe1 121.71(8) . . ?
C40 N39 Fe1 121.05(7) . . ?
C41 C40 C45 118.07(10) . . ?
C41 C40 N39 122.30(10) . . ?
C45 C40 N39 119.58(10) . . ?
C42 C41 C40 120.37(11) . . ?
C43 C42 C41 120.94(11) . . ?
C44 C43 C42 119.46(12) . . ?
C43 C44 C45 119.94(12) . . ?
C44 C45 C40 121.01(11) . . ?
C44 C45 S46 119.23(9) . . ?
C40 C45 S46 119.76(9) . . ?
C45 S46 S16 101.49(4) . . ?
C45 S46 Fe1 97.13(4) . . ?
S16 S46 Fe1 111.328(15) . . ?
C48 C47 C33 112.11(10) . . ?
C48 C47 C50 107.43(10) . . ?
C33 C47 C50 109.52(10) . . ?
C48 C47 C49 107.18(10) . . ?
C33 C47 C49 110.93(10) . . ?
C50 C47 C49 109.57(11) . . ?
C52 C51 C35 111.87(10) . . ?
C52 C51 C54 108.06(11) . . ?
C35 C51 C54 109.25(10) . . ?
C52 C51 C53 109.06(10) . . ?
C35 C51 C53 109.73(10) . . ?
C54 C51 C53 108.81(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4804(2) . ?
Fe1 O31 1.8974(9) . ?
Fe1 O1 1.9073(8) . ?
Fe1 N39 2.1515(10) . ?
Fe1 N9 2.1665(10) . ?
Fe1 S46 2.6210(3) . ?
O1 C2 1.3203(14) . ?
C2 C7 1.4192(16) . ?
C2 C3 1.4324(16) . ?
C3 C4 1.3899(16) . ?
C3 C17 1.5381(17) . ?
C4 C5 1.4124(17) . ?
C5 C6 1.3749(16) . ?
C5 C21 1.5321(16) . ?
C6 C7 1.4135(16) . ?
C7 C8 1.4374(16) . ?
C8 N9 1.2979(15) . ?
N9 C10 1.4263(14) . ?
C10 C11 1.3921(16) . ?
C10 C15 1.4054(16) . ?
C11 C12 1.3924(17) . ?
C12 C13 1.3919(19) . ?
C13 C14 1.3933(18) . ?
C14 C15 1.3950(16) . ?
C15 S16 1.7669(12) . ?
S16 S46 2.0827(4) . ?
C17 C18 1.5381(18) . ?
C17 C19 1.5383(19) . ?
C17 C20 1.5410(19) . ?
C21 C22 1.5333(18) . ?
C21 C24 1.5392(19) . ?
C21 C23 1.5402(18) . ?
O31 C32 1.3204(13) . ?
C32 C37 1.4206(15) . ?
C32 C33 1.4310(16) . ?
C33 C34 1.3929(16) . ?
C33 C47 1.5387(16) . ?
C34 C35 1.4139(16) . ?
C35 C36 1.3782(16) . ?
C35 C51 1.5328(16) . ?
C36 C37 1.4166(16) . ?
C37 C38 1.4355(16) . ?
C38 N39 1.3022(14) . ?
N39 C40 1.4282(14) . ?
C40 C41 1.4025(16) . ?
C40 C45 1.4049(16) . ?
C41 C42 1.3895(17) . ?
C42 C43 1.389(2) . ?
C43 C44 1.3882(19) . ?
C44 C45 1.3963(16) . ?
C45 S46 1.7696(12) . ?
C47 C48 1.5350(17) . ?
C47 C50 1.5394(18) . ?
C47 C49 1.5407(18) . ?
C51 C52 1.5319(18) . ?
C51 C54 1.5372(18) . ?
C51 C53 1.5389(19) . ?
