#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312603.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_4312603
loop_
_publ_author_name
'Sébastien Schoumacker'
'Olivier Hamelin'
'Jacques Pécaut'
'Marc Fontecave'
_publ_section_title
;
 Catalytic Asymmetric Sulfoxidation by Chiral Manganese Complexes:
 Acetylacetonate Anions as Chirality Switches
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8110
_journal_page_last               8116
_journal_paper_doi               10.1021/ic0346533
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C38 H48.2 Mn2 N4 O8.1'
_chemical_formula_weight         800.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 104.2170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0351(8)
_cell_length_b                   15.9046(9)
_cell_length_c                   20.3881(12)
_cell_measurement_temperature    223(2)
_cell_volume                     4097.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23754
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                4994
_reflns_number_total             9745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0346533si20030612_023214.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C38 H48.20 Mn2 N4 O8.10'
_cod_database_code               4312603
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.05370(2) 0.728973(18) 0.408881(14) 0.03186(9) Uani 1 1 d . . .
Mn2 Mn 0.46915(2) 0.662813(18) 0.674238(14) 0.03277(9) Uani 1 1 d . . .
O21 O -0.00510(10) 0.63769(8) 0.46866(7) 0.0433(4) Uani 1 1 d . . .
O22 O -0.01449(11) 0.81719(8) 0.46418(7) 0.0487(4) Uani 1 1 d . . .
O31 O 0.10958(10) 0.82281(8) 0.35170(7) 0.0450(4) Uani 1 1 d . . .
O32 O -0.06972(10) 0.71245(9) 0.32030(6) 0.0440(4) Uani 1 1 d . . .
O41 O 0.52328(10) 0.63323(9) 0.58514(7) 0.0455(4) Uani 1 1 d . . .
O42 O 0.51288(11) 0.78812(8) 0.65518(7) 0.0491(4) Uani 1 1 d . . .
O51 O 0.61510(10) 0.63594(8) 0.74370(6) 0.0428(4) Uani 1 1 d . . .
O52 O 0.41548(10) 0.68454(8) 0.76363(6) 0.0428(4) Uani 1 1 d . . .
N1 N 0.28952(11) 0.66916(10) 0.61963(7) 0.0291(4) Uani 1 1 d . . .
N2 N 0.22619(11) 0.72264(9) 0.47652(7) 0.0281(4) Uani 1 1 d . . .
N3 N 0.40110(12) 0.52902(9) 0.66874(7) 0.0325(4) Uani 1 1 d . . .
N4 N 0.14124(12) 0.62091(9) 0.37048(7) 0.0311(4) Uani 1 1 d . . .
C1 C 0.23233(16) 0.74682(12) 0.59506(9) 0.0336(5) Uani 1 1 d . . .
H1 H 0.1550(12) 0.7342(9) 0.5804(7) 0.020(4) Uiso 1 1 d . . .
C2 C 0.27162(16) 0.77795(12) 0.53435(9) 0.0330(5) Uani 1 1 d . . .
H2 H 0.3486(13) 0.7724(9) 0.5466(8) 0.025(5) Uiso 1 1 d . . .
C3 C 0.2410(2) 0.86903(14) 0.51493(12) 0.0481(6) Uani 1 1 d . . .
H3A H 0.1709(14) 0.8686(11) 0.4989(9) 0.034(6) Uiso 1 1 d . . .
H3B H 0.2783(15) 0.8857(11) 0.4795(10) 0.052(7) Uiso 1 1 d . . .
C4 C 0.2705(3) 0.92628(16) 0.57615(14) 0.0689(9) Uani 1 1 d . . .
H4A H 0.345(2) 0.9297(15) 0.5948(14) 0.100(11) Uiso 1 1 d . . .
H4B H 0.2490(16) 0.9832(14) 0.5594(11) 0.076(8) Uiso 1 1 d . . .
C5 C 0.2163(3) 0.89769(17) 0.62985(15) 0.0735(9) Uani 1 1 d . . .
H5A H 0.2345(16) 0.9307(13) 0.6687(12) 0.073(8) Uiso 1 1 d . . .
H5B H 0.1400(18) 0.8981(13) 0.6115(12) 0.073(9) Uiso 1 1 d . . .
C6 C 0.2526(2) 0.80939(15) 0.65365(12) 0.0502(7) Uani 1 1 d . . .
H6A H 0.2197(15) 0.7889(12) 0.6872(11) 0.056(7) Uiso 1 1 d . . .
H6B H 0.3276(15) 0.8112(11) 0.6756(9) 0.041(6) Uiso 1 1 d . . .
C7 C 0.24170(17) 0.59971(13) 0.61360(10) 0.0327(5) Uani 1 1 d . . .
H7 H 0.1735(13) 0.5951(10) 0.5944(8) 0.024(5) Uiso 1 1 d . . .
C8 C 0.29666(15) 0.52155(12) 0.64008(9) 0.0310(5) Uani 1 1 d . . .
C9 C 0.2442(2) 0.44559(14) 0.63762(11) 0.0447(6) Uani 1 1 d . . .
H9 H 0.1757(14) 0.4428(11) 0.6200(9) 0.045(7) Uiso 1 1 d . . .
C10 C 0.2999(2) 0.37491(16) 0.66435(12) 0.0538(7) Uani 1 1 d . . .
H10 H 0.2662(15) 0.3246(13) 0.6646(10) 0.056(7) Uiso 1 1 d . . .
C11 C 0.4055(2) 0.38231(15) 0.69368(12) 0.0520(6) Uani 1 1 d . . .
H11 H 0.4469(14) 0.3353(12) 0.7131(9) 0.047(6) Uiso 1 1 d . . .
C12 C 0.45301(19) 0.45988(14) 0.69500(11) 0.0434(6) Uani 1 1 d . . .
H12 H 0.5271(15) 0.4679(11) 0.7162(9) 0.046(6) Uiso 1 1 d . . .
C13 C 0.28308(16) 0.66478(12) 0.46142(10) 0.0312(5) Uani 1 1 d . . .
H13 H 0.3527(13) 0.6566(9) 0.4856(8) 0.027(5) Uiso 1 1 d . . .
C14 C 0.24204(14) 0.60770(11) 0.40466(9) 0.0292(5) Uani 1 1 d . . .
C15 C 0.30314(18) 0.54391(13) 0.38721(11) 0.0427(6) Uani 1 1 d . . .
H15 H 0.3740(14) 0.5376(10) 0.4136(9) 0.040(6) Uiso 1 1 d . . .
C16 C 0.2592(2) 0.49271(15) 0.33281(13) 0.0504(6) Uani 1 1 d . . .
H16 H 0.2988(15) 0.4520(12) 0.3217(10) 0.057(7) Uiso 1 1 d . . .
C17 C 0.1576(2) 0.50655(14) 0.29782(12) 0.0478(6) Uani 1 1 d . . .
H17 H 0.1252(13) 0.4735(10) 0.2612(9) 0.032(5) Uiso 1 1 d . . .
C18 C 0.10064(19) 0.57064(13) 0.31760(11) 0.0408(5) Uani 1 1 d . . .
H18 H 0.0279(13) 0.5822(10) 0.2954(8) 0.032(5) Uiso 1 1 d . . .
C21 C -0.0889(3) 0.5706(2) 0.54463(18) 0.0631(8) Uani 1 1 d . . .
H21A H -0.028(3) 0.531(2) 0.5598(16) 0.163(15) Uiso 1 1 d . . .
H21B H -0.140(2) 0.5437(19) 0.5155(15) 0.130(15) Uiso 1 1 d . . .
H21C H -0.129(2) 0.5802(19) 0.5742(16) 0.133(13) Uiso 1 1 d . . .
C22 C -0.05953(15) 0.64897(15) 0.51142(10) 0.0415(5) Uani 1 1 d . . .
C23 C -0.09146(18) 0.72677(17) 0.53047(11) 0.0514(6) Uani 1 1 d . . .
H23 H -0.1315(15) 0.7241(12) 0.5614(10) 0.058(7) Uiso 1 1 d . . .
C24 C -0.06815(16) 0.80509(15) 0.50734(11) 0.0465(6) Uani 1 1 d . . .
C25 C -0.1061(4) 0.8836(2) 0.53599(19) 0.0797(10) Uani 1 1 d . . .
H25A H -0.086(2) 0.9313(16) 0.5177(14) 0.100(12) Uiso 1 1 d . . .
H25B H -0.091(2) 0.8831(18) 0.5842(17) 0.131(13) Uiso 1 1 d . . .
H25C H -0.174(3) 0.881(2) 0.5328(17) 0.137(16) Uiso 1 1 d . . .
C31 C 0.1409(3) 0.9051(3) 0.2625(2) 0.0797(10) Uani 1 1 d . . .
H31A H 0.153(2) 0.9532(18) 0.2923(14) 0.117(14) Uiso 1 1 d . . .
H31B H 0.1009(19) 0.9263(15) 0.2184(14) 0.097(9) Uiso 1 1 d . . .
H31C H 0.203(2) 0.8783(15) 0.2593(13) 0.094(11) Uiso 1 1 d . . .
C35 C -0.1719(3) 0.7126(4) 0.20801(16) 0.0875(12) Uani 1 1 d . . .
H35A H -0.176(3) 0.652(2) 0.210(2) 0.19(2) Uiso 1 1 d . . .
H35B H -0.166(2) 0.7293(18) 0.1684(15) 0.113(12) Uiso 1 1 d . . .
H35C H -0.231(2) 0.732(2) 0.2148(15) 0.130(15) Uiso 1 1 d . . .
C32 C 0.07805(17) 0.83883(14) 0.28959(12) 0.0487(6) Uani 1 1 d . . .
C34 C -0.07738(17) 0.74271(15) 0.26197(11) 0.0494(6) Uani 1 1 d . . .
C33 C -0.0086(2) 0.80101(17) 0.24542(12) 0.0566(7) Uani 1 1 d . . .
H33 H -0.0223(15) 0.8169(12) 0.2013(11) 0.057(7) Uiso 1 1 d . . .
C41 C 0.6056(3) 0.6394(3) 0.49426(17) 0.0749(10) Uani 1 1 d . . .
H41A H 0.556(3) 0.635(2) 0.4595(18) 0.148(17) Uiso 1 1 d . . .
H41B H 0.614(3) 0.582(2) 0.501(2) 0.19(2) Uiso 1 1 d . . .
H41C H 0.653(2) 0.6673(18) 0.4794(15) 0.118(13) Uiso 1 1 d . . .
C42 C 0.57042(15) 0.68047(18) 0.55173(10) 0.0473(6) Uani 1 1 d . . .
C43 C 0.59030(18) 0.76588(19) 0.56337(13) 0.0561(7) Uani 1 1 d . . .
H43 H 0.6253(15) 0.7932(12) 0.5373(10) 0.051(7) Uiso 1 1 d . . .
C44 C 0.56223(17) 0.81447(15) 0.61268(13) 0.0512(6) Uani 1 1 d . . .
C45 C 0.5933(4) 0.9072(2) 0.6187(3) 0.0847(11) Uani 1 1 d . . .
H45A H 0.553(3) 0.938(2) 0.6416(17) 0.133(16) Uiso 1 1 d . . .
H45B H 0.555(3) 0.935(3) 0.585(2) 0.19(2) Uiso 1 1 d . . .
H45C H 0.647(3) 0.914(2) 0.6015(18) 0.135(16) Uiso 1 1 d . . .
C51 C 0.75624(19) 0.62982(19) 0.84098(15) 0.0452(6) Uani 1 1 d . . .
H51A H 0.7824(19) 0.5813(16) 0.8331(13) 0.094(11) Uiso 1 1 d . . .
H51B H 0.7713(19) 0.6252(16) 0.8875(14) 0.099(10) Uiso 1 1 d . . .
H51C H 0.791(2) 0.6656(17) 0.8220(14) 0.108(12) Uiso 1 1 d . . .
C52 C 0.64124(15) 0.64047(11) 0.80791(10) 0.0308(5) Uani 1 1 d . . .
C53 C 0.57094(17) 0.65607(13) 0.84772(11) 0.0400(5) Uani 1 1 d . . .
H53 H 0.6046(14) 0.6570(11) 0.8973(10) 0.048(6) Uiso 1 1 d . . .
C54 C 0.46406(16) 0.67647(12) 0.82483(10) 0.0400(5) Uani 1 1 d . . .
C55 C 0.4011(3) 0.6932(4) 0.87601(17) 0.0995(15) Uani 1 1 d . . .
H55A H 0.349(3) 0.731(2) 0.8599(16) 0.137(15) Uiso 1 1 d . . .
H55B H 0.439(2) 0.6962(16) 0.9181(14) 0.103(10) Uiso 1 1 d . . .
H55C H 0.350(3) 0.663(2) 0.8698(17) 0.125(16) Uiso 1 1 d . . .
O1 O 0.0033(14) 1.0314(12) 0.6169(10) 0.109(7) Uani 0.10 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'
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'
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
_geom_angle_publ_flag
O32 Mn1 O22 101.83(5) . . ?
O32 Mn1 O31 84.87(5) . . ?
O22 Mn1 O31 94.10(5) . . ?
O32 Mn1 O21 95.59(5) . . ?
O22 Mn1 O21 83.78(5) . . ?
O31 Mn1 O21 177.88(5) . . ?
O32 Mn1 N4 87.34(5) . . ?
O22 Mn1 N4 168.18(5) . . ?
O31 Mn1 N4 94.14(5) . . ?
O21 Mn1 N4 87.95(5) . . ?
O32 Mn1 N2 156.62(5) . . ?
O22 Mn1 N2 100.53(5) . . ?
O31 Mn1 N2 86.81(5) . . ?
O21 Mn1 N2 93.53(5) . . ?
N4 Mn1 N2 71.51(5) . . ?
O51 Mn2 O52 83.73(5) . . ?
O51 Mn2 O42 94.24(5) . . ?
O52 Mn2 O42 99.34(5) . . ?
O51 Mn2 O41 95.35(5) . . ?
O52 Mn2 O41 176.71(6) . . ?
O42 Mn2 O41 83.87(6) . . ?
O51 Mn2 N3 96.80(5) . . ?
O52 Mn2 N3 89.32(5) . . ?
O42 Mn2 N3 166.66(5) . . ?
O41 Mn2 N3 87.65(5) . . ?
O51 Mn2 N1 163.46(5) . . ?
O52 Mn2 N1 84.24(5) . . ?
O42 Mn2 N1 98.87(5) . . ?
O41 Mn2 N1 96.03(5) . . ?
N3 Mn2 N1 71.75(5) . . ?
C22 O21 Mn1 129.22(14) . . ?
C24 O22 Mn1 129.97(14) . . ?
C32 O31 Mn1 128.47(15) . . ?
C34 O32 Mn1 128.50(14) . . ?
C42 O41 Mn2 128.65(14) . . ?
C44 O42 Mn2 129.40(15) . . ?
C52 O51 Mn2 130.30(12) . . ?
C54 O52 Mn2 129.71(13) . . ?
C7 N1 C1 120.51(17) . . ?
C7 N1 Mn2 115.02(13) . . ?
C1 N1 Mn2 124.45(13) . . ?
C13 N2 C2 118.95(16) . . ?
C13 N2 Mn1 115.12(13) . . ?
C2 N2 Mn1 125.92(12) . . ?
C12 N3 C8 117.41(18) . . ?
C12 N3 Mn2 126.35(14) . . ?
C8 N3 Mn2 116.07(12) . . ?
C18 N4 C14 117.76(17) . . ?
C18 N4 Mn1 125.94(14) . . ?
C14 N4 Mn1 116.30(12) . . ?
N1 C1 C6 107.81(16) . . ?
N1 C1 C2 107.78(15) . . ?
C6 C1 C2 113.15(19) . . ?
N2 C2 C3 109.29(16) . . ?
N2 C2 C1 107.74(15) . . ?
C3 C2 C1 113.40(18) . . ?
C4 C3 C2 111.01(19) . . ?
C5 C4 C3 110.3(3) . . ?
C4 C5 C6 110.1(2) . . ?
C5 C6 C1 111.8(2) . . ?
N1 C7 C8 121.40(19) . . ?
N3 C8 C9 122.04(19) . . ?
N3 C8 C7 115.71(17) . . ?
C9 C8 C7 122.23(19) . . ?
C10 C9 C8 119.4(2) . . ?
C11 C10 C9 118.7(2) . . ?
C10 C11 C12 119.1(2) . . ?
N3 C12 C11 123.4(2) . . ?
N2 C13 C14 121.36(19) . . ?
N4 C14 C15 122.03(18) . . ?
N4 C14 C13 115.70(17) . . ?
C15 C14 C13 122.27(19) . . ?
C16 C15 C14 119.0(2) . . ?
C17 C16 C15 119.0(2) . . ?
C16 C17 C18 119.4(2) . . ?
N4 C18 C17 122.8(2) . . ?
O21 C22 C23 125.1(2) . . ?
O21 C22 C21 116.0(2) . . ?
C23 C22 C21 118.8(2) . . ?
C22 C23 C24 126.6(2) . . ?
O22 C24 C23 125.1(2) . . ?
O22 C24 C25 115.6(3) . . ?
C23 C24 C25 119.3(2) . . ?
O31 C32 C33 125.1(2) . . ?
O31 C32 C31 115.7(2) . . ?
C33 C32 C31 119.2(2) . . ?
O32 C34 C33 125.2(2) . . ?
O32 C34 C35 115.2(3) . . ?
C33 C34 C35 119.6(3) . . ?
C34 C33 C32 126.8(2) . . ?
O41 C42 C43 125.5(2) . . ?
O41 C42 C41 116.1(3) . . ?
C43 C42 C41 118.4(3) . . ?
C44 C43 C42 126.6(2) . . ?
O42 C44 C43 125.4(2) . . ?
O42 C44 C45 115.6(3) . . ?
C43 C44 C45 119.0(3) . . ?
O51 C52 C53 124.33(18) . . ?
O51 C52 C51 116.3(2) . . ?
C53 C52 C51 119.3(2) . . ?
C52 C53 C54 126.51(19) . . ?
O52 C54 C53 124.97(19) . . ?
O52 C54 C55 116.3(2) . . ?
C53 C54 C55 118.7(2) . . ?
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
Mn1 O32 2.1194(13) . ?
Mn1 O22 2.1266(14) . ?
Mn1 O31 2.1294(13) . ?
Mn1 O21 2.1539(13) . ?
Mn1 N4 2.3039(15) . ?
Mn1 N2 2.3333(14) . ?
Mn2 O51 2.1176(13) . ?
Mn2 O52 2.1346(13) . ?
Mn2 O42 2.1346(14) . ?
Mn2 O41 2.1560(14) . ?
Mn2 N3 2.2975(15) . ?
Mn2 N1 2.3349(15) . ?
O21 C22 1.265(2) . ?
O22 C24 1.266(2) . ?
O31 C32 1.258(2) . ?
O32 C34 1.264(2) . ?
O41 C42 1.270(2) . ?
O42 C44 1.271(2) . ?
O51 C52 1.271(2) . ?
O52 C54 1.259(2) . ?
N1 C7 1.259(2) . ?
N1 C1 1.466(2) . ?
N2 C13 1.266(2) . ?
N2 C2 1.474(2) . ?
N3 C12 1.333(2) . ?
N3 C8 1.348(2) . ?
N4 C18 1.342(2) . ?
N4 C14 1.344(2) . ?
C1 C6 1.527(3) . ?
C1 C2 1.533(3) . ?
C2 C3 1.529(3) . ?
C3 C4 1.516(3) . ?
C4 C5 1.512(4) . ?
C5 C6 1.523(3) . ?
C7 C8 1.470(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.365(3) . ?
C11 C12 1.378(3) . ?
C13 C14 1.465(2) . ?
C14 C15 1.389(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.359(3) . ?
C17 C18 1.378(3) . ?
C21 C22 1.511(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.513(3) . ?
C31 C32 1.519(3) . ?
C35 C34 1.514(3) . ?
C32 C33 1.396(3) . ?
C34 C33 1.388(3) . ?
C41 C42 1.508(4) . ?
C42 C43 1.392(3) . ?
C43 C44 1.387(3) . ?
C44 C45 1.527(4) . ?
C51 C52 1.495(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.394(3) . ?
C54 C55 1.501(3) . ?
