#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:19:12 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129666.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_4129666
loop_
_publ_author_name
'Pinkowicz, Dawid'
'Southerland, Heather I.'
'Avendaño, Carolina'
'Prosvirin, Andrey'
'Sanders, Codi'
'Wernsdorfer, Wolfgang'
'Pedersen, Kasper S.'
'Dreiser, Jan'
'Clérac, Rodolphe'
'Nehrkorn, Joscha'
'Simeoni, Giovanna G.'
'Schnegg, Alexander'
'Holldack, Karsten'
'Dunbar, Kim R.'
_publ_section_title
;
 Cyanide Single-Molecule Magnets Exhibiting Solvent Dependent Reversible
 "On" and "Off" Exchange Bias Behavior.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14406
_journal_page_last               14422
_journal_paper_doi               10.1021/jacs.5b09378
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C91 H93 Mn2 N11 O13 Os P2'
_chemical_formula_weight         1910.78
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 102.787(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.170(2)
_cell_length_b                   13.8418(18)
_cell_length_c                   37.158(5)
_cell_measurement_temperature    110(2)
_cell_volume                     8612.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'profile data from ω 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            48107
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9843
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0257
_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)+(0.0194P)²+27.3950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                9194
_reflns_number_total             9843
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja5b09378_si_006.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        8611.9(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Os1 Os 0.2500 0.7500 0.0000 0.01218(4) Uani 1 2 d S
Mn1 Mn 0.009598(19) 0.71820(2) 0.054875(9) 0.01303(7) Uani 1 1 d .
P1 P 0.41390(3) 0.81864(4) 0.250455(15) 0.01579(11) Uani 1 1 d .
O1 O 0.08634(9) 0.63550(12) 0.08203(5) 0.0191(3) Uani 1 1 d .
O2 O 0.06210(9) 0.82641(11) 0.07883(5) 0.0182(3) Uani 1 1 d .
O50 O 0.32082(10) 0.07691(12) 0.10251(5) 0.0221(4) Uani 1 1 d D
O3 O -0.06204(10) 0.70290(12) 0.10042(5) 0.0217(3) Uani 1 1 d D
O52 O 0.36068(11) 0.50087(14) 0.13132(5) 0.0262(4) Uani 1 1 d D
O51 O 0.31255(15) 0.4494(2) 0.19266(7) 0.0490(6) Uani 1 1 d D
O53 O 0.0000 0.8822(6) 0.2500 0.178(4) Uani 1 2 d SD
N4 N -0.05982(10) 0.60980(13) 0.03198(5) 0.0132(3) Uani 1 1 d .
N5 N -0.07638(10) 0.79758(13) 0.02393(5) 0.0132(3) Uani 1 1 d .
N6 N 0.5000 0.7794(2) 0.2500 0.0194(5) Uani 1 2 d S
N1 N 0.07056(11) 0.71912(15) 0.00782(5) 0.0187(4) Uani 1 1 d .
N3 N 0.26440(13) 0.94417(16) 0.04836(6) 0.0257(5) Uani 1 1 d .
N2 N 0.30145(12) 0.61312(15) 0.07091(5) 0.0213(4) Uani 1 1 d .
C16 C -0.12390(12) 0.64072(16) 0.00285(6) 0.0137(4) Uani 1 1 d .
C11 C -0.13266(13) 0.74080(16) -0.00134(6) 0.0141(4) Uani 1 1 d .
C23 C 0.08070(13) 0.54295(16) 0.08764(6) 0.0158(4) Uani 1 1 d .
C22 C 0.14445(14) 0.49824(17) 0.11235(6) 0.0187(4) Uani 1 1 d .
H22 H 0.1892 0.5344 0.1232 0.022 Uiso 1 1 calc R
C4 C 0.04893(13) 0.91847(16) 0.07077(6) 0.0142(4) Uani 1 1 d .
C3 C 0.25815(13) 0.87313(17) 0.03175(6) 0.0171(4) Uani 1 1 d .
C18 C 0.01483(14) 0.48491(16) 0.07049(6) 0.0169(4) Uani 1 1 d .
C1 C 0.13446(13) 0.73130(15) 0.00406(6) 0.0150(4) Uani 1 1 d .
C32 C 0.43700(15) 0.96552(18) 0.30235(7) 0.0217(5) Uani 1 1 d .
H32 H 0.4519 0.9170 0.3198 0.026 Uiso 1 1 calc R
C17 C -0.05054(13) 0.52077(16) 0.04253(6) 0.0163(4) Uani 1 1 d .
H17 H -0.0890 0.4766 0.0312 0.020 Uiso 1 1 calc R
C2 C 0.28345(13) 0.66368(16) 0.04576(6) 0.0154(4) Uani 1 1 d .
C10 C -0.07911(13) 0.89085(16) 0.02402(6) 0.0147(4) Uani 1 1 d .
H10 H -0.1230 0.9200 0.0087 0.018 Uiso 1 1 calc R
C38 C 0.38026(15) 0.77582(18) 0.17606(7) 0.0225(5) Uani 1 1 d .
H38 H 0.4349 0.7657 0.1794 0.027 Uiso 1 1 calc R
C37 C 0.34865(14) 0.80647(17) 0.20548(6) 0.0188(5) Uani 1 1 d .
C15 C -0.17497(13) 0.57878(17) -0.02105(6) 0.0167(4) Uani 1 1 d .
H15 H -0.1692 0.5122 -0.0185 0.020 Uiso 1 1 calc R
C6 C 0.09509(14) 1.08342(17) 0.08127(6) 0.0182(4) Uani 1 1 d .
H6 H 0.1338 1.1268 0.0930 0.022 Uiso 1 1 calc R
C21 C 0.14142(15) 0.40190(18) 0.12067(6) 0.0223(5) Uani 1 1 d .
H21 H 0.1843 0.3738 0.1370 0.027 Uiso 1 1 calc R
C34 C 0.41920(16) 1.13389(19) 0.28733(8) 0.0277(5) Uani 1 1 d .
H34 H 0.4219 1.1982 0.2948 0.033 Uiso 1 1 calc R
C42 C 0.26668(15) 0.8224(2) 0.20008(7) 0.0281(6) Uani 1 1 d .
H42 H 0.2451 0.8435 0.2196 0.034 Uiso 1 1 calc R
C31 C 0.41101(13) 0.94202(17) 0.26505(6) 0.0174(4) Uani 1 1 d .
C8 C -0.02996(14) 1.05327(16) 0.03967(6) 0.0170(4) Uani 1 1 d .
H8 H -0.0757 1.0761 0.0236 0.020 Uiso 1 1 calc R
C13 C -0.24244(13) 0.71665(18) -0.05290(6) 0.0193(4) Uani 1 1 d .
H13 H -0.2822 0.7416 -0.0718 0.023 Uiso 1 1 calc R
C9 C -0.02029(13) 0.95305(16) 0.04566(6) 0.0142(4) Uani 1 1 d .
C7 C 0.02665(14) 1.11812(16) 0.05703(6) 0.0187(4) Uani 1 1 d .
H7 H 0.0195 1.1841 0.0527 0.022 Uiso 1 1 calc R
C20 C 0.07526(16) 0.34534(17) 0.10514(7) 0.0254(5) Uani 1 1 d .
H20 H 0.0731 0.2808 0.1118 0.031 Uiso 1 1 calc R
C14 C -0.23432(13) 0.61748(17) -0.04861(6) 0.0188(5) Uani 1 1 d .
H14 H -0.2691 0.5766 -0.0644 0.023 Uiso 1 1 calc R
C25 C 0.37232(15) 0.74431(17) 0.28125(6) 0.0205(5) Uani 1 1 d .
C33 C 0.44047(16) 1.06142(19) 0.31321(7) 0.0256(5) Uani 1 1 d .
H33 H 0.4572 1.0771 0.3381 0.031 Uiso 1 1 calc R
C5 C 0.10610(13) 0.98601(16) 0.08805(6) 0.0169(4) Uani 1 1 d .
H5 H 0.1521 0.9646 0.1043 0.020 Uiso 1 1 calc R
C12 C -0.19211(13) 0.77899(17) -0.02948(6) 0.0165(4) Uani 1 1 d .
H12 H -0.1979 0.8455 -0.0325 0.020 Uiso 1 1 calc R
C19 C 0.01337(16) 0.38619(17) 0.07998(7) 0.0222(5) Uani 1 1 d .
H19 H -0.0302 0.3483 0.0690 0.027 Uiso 1 1 calc R
C26 C 0.40216(16) 0.6516(2) 0.28955(7) 0.0285(6) Uani 1 1 d .
H26 H 0.4458 0.6303 0.2807 0.034 Uiso 1 1 calc R
C29 C 0.27264(17) 0.7145(2) 0.31641(7) 0.0315(6) Uani 1 1 d .
H29 H 0.2293 0.7355 0.3255 0.038 Uiso 1 1 calc R
C52 C 0.44162(15) 0.5296(2) 0.14169(8) 0.0271(5) Uani 1 1 d .
H52A H 0.4446 0.5955 0.1499 0.041 Uiso 1 1 calc R
H52B H 0.4659 0.5239 0.1209 0.041 Uiso 1 1 calc R
H52C H 0.4693 0.4889 0.1613 0.041 Uiso 1 1 calc R
C30 C 0.30740(16) 0.7760(2) 0.29475(7) 0.0247(5) Uani 1 1 d .
H30 H 0.2873 0.8380 0.2894 0.030 Uiso 1 1 calc R
C24 C -0.06244(17) 0.7698(2) 0.12925(8) 0.0290(6) Uani 1 1 d .
H24A H -0.0122 0.8031 0.1352 0.043 Uiso 1 1 calc R
H24B H -0.0706 0.7359 0.1507 0.043 Uiso 1 1 calc R
H24C H -0.1048 0.8156 0.1214 0.043 Uiso 1 1 calc R
C36 C 0.38935(15) 1.01547(18) 0.23912(7) 0.0236(5) Uani 1 1 d .
H36 H 0.3719 1.0003 0.2143 0.028 Uiso 1 1 calc R
C28 C 0.30222(17) 0.6228(2) 0.32429(8) 0.0371(7) Uani 1 1 d .
H28 H 0.2787 0.5818 0.3386 0.045 Uiso 1 1 calc R
C40 C 0.24892(17) 0.77516(19) 0.13651(7) 0.0300(6) Uani 1 1 d .
H40 H 0.2154 0.7639 0.1136 0.036 Uiso 1 1 calc R
C50 C 0.35667(16) 0.0132(2) 0.13142(8) 0.0295(6) Uani 1 1 d .
H50A H 0.3832 0.0501 0.1525 0.044 Uiso 1 1 calc R
H50B H 0.3948 -0.0271 0.1232 0.044 Uiso 1 1 calc R
H50C H 0.3162 -0.0264 0.1381 0.044 Uiso 1 1 calc R
C39 C 0.33014(18) 0.76029(18) 0.14156(7) 0.0294(6) Uani 1 1 d .
H39 H 0.3514 0.7399 0.1219 0.035 Uiso 1 1 calc R
C35 C 0.39386(16) 1.11110(19) 0.25034(8) 0.0290(6) Uani 1 1 d .
H35 H 0.3798 1.1601 0.2330 0.035 Uiso 1 1 calc R
C41 C 0.21757(16) 0.8068(2) 0.16561(8) 0.0311(6) Uani 1 1 d .
H41 H 0.1629 0.8177 0.1620 0.037 Uiso 1 1 calc R
C27 C 0.36689(17) 0.5911(2) 0.31095(9) 0.0404(8) Uani 1 1 d .
H27 H 0.3867 0.5290 0.3164 0.049 Uiso 1 1 calc R
C51 C 0.2890(3) 0.5360(3) 0.20738(11) 0.0657(12) Uani 1 1 d .
H51A H 0.2764 0.5230 0.2308 0.099 Uiso 1 1 calc R
H51B H 0.2427 0.5617 0.1908 0.099 Uiso 1 1 calc R
H51C H 0.3317 0.5821 0.2105 0.099 Uiso 1 1 calc R
C53 C 0.0929(4) 0.8632(5) 0.2472(2) 0.0515(19) Uani 0.50 1 d PD
H53A H 0.1283 0.8858 0.2693 0.077 Uiso 0.50 1 calc PR
H53C H 0.1035 0.8974 0.2263 0.077 Uiso 0.50 1 calc PR
H53B H 0.1011 0.7953 0.2443 0.077 Uiso 0.50 1 calc PR
H50 H 0.299(2) 0.040(2) 0.0828(7) 0.046(10) Uiso 1 1 d D
H52 H 0.339(2) 0.540(2) 0.1130(8) 0.053(11) Uiso 1 1 d D
H3 H -0.1037(15) 0.661(2) 0.0979(9) 0.036(9) Uiso 1 1 d D
H51 H 0.329(2) 0.462(3) 0.1711(7) 0.057(11) Uiso 1 1 d D
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'
P P 0.1023 0.0942 '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'
Os Os -1.2165 7.6030 '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
C1 Os1 C1 180.00(11) 7_565 .
C1 Os1 C2 92.11(8) 7_565 .
C1 Os1 C2 87.89(8) . .
C1 Os1 C2 87.89(8) 7_565 7_565
C1 Os1 C2 92.11(8) . 7_565
C2 Os1 C2 180.00(13) . 7_565
C1 Os1 C3 89.63(9) 7_565 .
C1 Os1 C3 90.37(9) . .
C2 Os1 C3 92.07(9) . .
C2 Os1 C3 87.93(9) 7_565 .
C1 Os1 C3 90.37(9) 7_565 7_565
C1 Os1 C3 89.63(9) . 7_565
C2 Os1 C3 87.93(9) . 7_565
C2 Os1 C3 92.07(9) 7_565 7_565
C3 Os1 C3 180.00(11) . 7_565
O1 Mn1 O2 91.48(7) . .
O1 Mn1 N4 93.04(7) . .
O2 Mn1 N4 171.73(8) . .
O1 Mn1 N5 175.62(7) . .
O2 Mn1 N5 92.90(7) . .
N4 Mn1 N5 82.62(7) . .
O1 Mn1 N1 91.70(7) . .
O2 Mn1 N1 96.22(8) . .
N4 Mn1 N1 90.56(7) . .
N5 Mn1 N1 87.75(7) . .
O1 Mn1 O3 88.53(7) . .
O2 Mn1 O3 90.20(7) . .
N4 Mn1 O3 83.01(7) . .
N5 Mn1 O3 91.53(7) . .
N1 Mn1 O3 173.57(7) . .
N6 P1 C31 114.76(12) . .
N6 P1 C25 108.33(11) . .
C31 P1 C25 108.07(11) . .
N6 P1 C37 110.45(9) . .
C31 P1 C37 108.42(11) . .
C25 P1 C37 106.47(11) . .
C23 O1 Mn1 128.36(15) . .
C4 O2 Mn1 128.82(14) . .
C24 O3 Mn1 125.88(15) . .
C53 O53 C53 161.6(8) 2 .
C17 N4 C16 122.58(19) . .
C17 N4 Mn1 124.64(15) . .
C16 N4 Mn1 112.76(14) . .
C10 N5 C11 122.21(19) . .
C10 N5 Mn1 124.96(15) . .
C11 N5 Mn1 112.61(14) . .
P1 N6 P1 139.8(2) 2_655 .
C1 N1 Mn1 136.35(18) . .
C15 C16 C11 120.1(2) . .
C15 C16 N4 124.6(2) . .
C11 C16 N4 115.29(19) . .
C12 C11 C16 120.1(2) . .
C12 C11 N5 124.2(2) . .
C16 C11 N5 115.62(19) . .
O1 C23 C22 117.5(2) . .
O1 C23 C18 124.4(2) . .
C22 C23 C18 118.2(2) . .
C21 C22 C23 120.8(2) . .
O2 C4 C5 118.2(2) . .
O2 C4 C9 123.5(2) . .
C5 C4 C9 118.3(2) . .
N3 C3 Os1 176.8(2) . .
C19 C18 C23 119.5(2) . .
C19 C18 C17 117.4(2) . .
C23 C18 C17 123.1(2) . .
N1 C1 Os1 177.1(2) . .
C33 C32 C31 119.7(2) . .
N4 C17 C18 124.9(2) . .
N2 C2 Os1 178.2(2) . .
N5 C10 C9 125.5(2) . .
C37 C38 C39 120.1(2) . .
C38 C37 C42 119.5(2) . .
C38 C37 P1 119.14(18) . .
C42 C37 P1 121.26(19) . .
C14 C15 C16 119.3(2) . .
C5 C6 C7 121.1(2) . .
C22 C21 C20 121.3(2) . .
C33 C34 C35 120.2(2) . .
C41 C42 C37 119.8(3) . .
C36 C31 C32 119.6(2) . .
C36 C31 P1 120.39(18) . .
C32 C31 P1 119.80(18) . .
C7 C8 C9 121.5(2) . .
C12 C13 C14 120.8(2) . .
C8 C9 C4 119.2(2) . .
C8 C9 C10 117.4(2) . .
C4 C9 C10 123.3(2) . .
C8 C7 C6 119.0(2) . .
C19 C20 C21 119.2(2) . .
C15 C14 C13 120.5(2) . .
C26 C25 C30 119.8(2) . .
C26 C25 P1 119.3(2) . .
C30 C25 P1 120.75(19) . .
C34 C33 C32 120.3(2) . .
C6 C5 C4 121.0(2) . .
C13 C12 C11 119.1(2) . .
C20 C19 C18 121.0(2) . .
C27 C26 C25 120.0(3) . .
C28 C29 C30 120.1(3) . .
C25 C30 C29 119.7(3) . .
C35 C36 C31 120.0(2) . .
C29 C28 C27 120.3(3) . .
C39 C40 C41 119.9(2) . .
C40 C39 C38 120.1(3) . .
C34 C35 C36 120.1(2) . .
C40 C41 C42 120.7(3) . .
C26 C27 C28 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C1 2.039(2) 7_565
Os1 C1 2.039(2) .
Os1 C2 2.053(2) .
Os1 C2 2.053(2) 7_565
Os1 C3 2.060(2) .
Os1 C3 2.060(2) 7_565
Mn1 O1 1.8644(16) .
Mn1 O2 1.8689(16) .
Mn1 N4 1.9867(18) .
Mn1 N5 1.9893(18) .
Mn1 N1 2.228(2) .
Mn1 O3 2.3115(17) .
P1 N6 1.5784(12) .
P1 C31 1.796(2) .
P1 C25 1.800(2) .
P1 C37 1.802(2) .
O1 C23 1.305(3) .
O2 C4 1.317(3) .
O50 C50 1.420(3) .
O3 C24 1.417(3) .
O52 C52 1.415(3) .
O51 C51 1.414(5) .
O53 C53 1.642(7) 2
O53 C53 1.642(7) .
N4 C17 1.292(3) .
N4 C16 1.428(3) .
N5 C10 1.292(3) .
N5 C11 1.425(3) .
N6 P1 1.5784(12) 2_655
N1 C1 1.149(3) .
N3 C3 1.153(3) .
N2 C2 1.154(3) .
C16 C15 1.396(3) .
C16 C11 1.398(3) .
C11 C12 1.393(3) .
C23 C22 1.407(3) .
C23 C18 1.418(3) .
C22 C21 1.372(3) .
C4 C5 1.404(3) .
C4 C9 1.422(3) .
C18 C19 1.413(3) .
C18 C17 1.439(3) .
C32 C33 1.385(4) .
C32 C31 1.397(3) .
C10 C9 1.431(3) .
C38 C37 1.390(3) .
C38 C39 1.394(3) .
C37 C42 1.395(3) .
C15 C14 1.383(3) .
C6 C5 1.377(3) .
C6 C7 1.398(3) .
C21 C20 1.395(4) .
C34 C33 1.382(4) .
C34 C35 1.383(4) .
C42 C41 1.386(4) .
C31 C36 1.394(3) .
C8 C7 1.374(3) .
C8 C9 1.409(3) .
C13 C12 1.384(3) .
C13 C14 1.385(3) .
C20 C19 1.372(3) .
C25 C26 1.391(4) .
C25 C30 1.391(4) .
C26 C27 1.384(4) .
C29 C28 1.374(5) .
C29 C30 1.394(4) .
C36 C35 1.385(4) .
C28 C27 1.384(5) .
C40 C39 1.381(4) .
C40 C41 1.381(4) .
