#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106811.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_7106811
loop_
_publ_author_name
'Robert J. Less'
'Thomas C. Wilson'
'Mary McPartlin'
Paul
T.
Wood
'Wright, Dominic'
_publ_section_title
;
 Transition metal complexes of the pentacyanocyclopentadienide anion
;
_journal_name_full               Chem.Commun.
_journal_page_first              10007
_journal_paper_doi               10.1039/c1cc13021h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C38 H36 Cl2 Co2 N10 O4.25'
_chemical_formula_weight         889.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 103.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.803(3)
_cell_length_b                   19.960(4)
_cell_length_c                   14.727(3)
_cell_measurement_reflns_used    90406
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     4236.7(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ 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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34919
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.884
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1269P)²+6.8914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2323
_reflns_number_gt                5117
_reflns_number_total             7390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13021h.txt
_cod_data_source_block           dw1069
_cod_original_cell_volume        4236.6(15)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7106811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Co1 Co 0.39136(5) 0.03101(3) 0.94900(5) 0.0474(3) Uani 1 1 d . . .
Cl1 Cl 0.54720(10) 0.05175(7) 0.93282(10) 0.0562(4) Uani 1 1 d . . .
N1 N 0.3970(4) 0.1039(2) 1.0550(3) 0.0577(12) Uani 1 1 d . . .
N2 N 0.3738(3) 0.0478(2) 1.3479(3) 0.0564(12) Uani 1 1 d . . .
N3 N 0.3504(6) 0.2348(3) 1.4966(4) 0.098(2) Uani 1 1 d . . .
N4 N 0.3692(6) 0.4042(3) 1.3094(5) 0.105(2) Uani 1 1 d . . .
N5 N 0.4051(5) 0.3214(3) 1.0407(4) 0.0900(19) Uani 1 1 d . . .
C1 C 0.3925(4) 0.1390(3) 1.1155(4) 0.0457(12) Uani 1 1 d . . .
C2 C 0.3742(4) 0.0997(3) 1.3158(4) 0.0489(13) Uani 1 1 d . . .
C3 C 0.3595(5) 0.2303(3) 1.4224(4) 0.0642(16) Uani 1 1 d . . .
C4 C 0.3720(5) 0.3484(3) 1.2919(4) 0.0716(18) Uani 1 1 d . . .
C5 C 0.3966(5) 0.2910(3) 1.1037(4) 0.0599(15) Uani 1 1 d . . .
C11 C 0.3847(3) 0.1835(2) 1.1896(3) 0.0424(11) Uani 1 1 d . . .
C12 C 0.3751(3) 0.1660(3) 1.2784(3) 0.0440(12) Uani 1 1 d . . .
C13 C 0.3707(4) 0.2255(3) 1.3284(3) 0.0492(13) Uani 1 1 d . . .
C14 C 0.3758(4) 0.2793(3) 1.2691(4) 0.0535(14) Uani 1 1 d . . .
C15 C 0.3862(4) 0.2533(2) 1.1833(3) 0.0478(12) Uani 1 1 d . . .
O1 O 0.2560(3) 0.0132(2) 0.9598(3) 0.0687(12) Uani 1 1 d . . .
C31 C 0.1843(9) 0.0557(7) 0.9300(16) 0.247(11) Uani 1 1 d . . .
H31A H 0.1706 0.0597 0.8626 0.297 Uiso 1 1 calc R . .
H31B H 0.1991 0.0998 0.9569 0.297 Uiso 1 1 calc R . .
C32 C 0.1041(8) 0.0269(7) 0.9608(15) 0.207(9) Uani 1 1 d . . .
H32A H 0.0868 0.0560 1.0068 0.248 Uiso 1 1 calc R . .
H32B H 0.0514 0.0232 0.9080 0.248 Uiso 1 1 calc R . .
C33 C 0.1280(8) -0.0365(6) 0.9995(14) 0.195(8) Uani 1 1 d . . .
H33A H 0.0828 -0.0699 0.9711 0.234 Uiso 1 1 calc R . .
H33B H 0.1330 -0.0362 1.0663 0.234 Uiso 1 1 calc R . .
C34 C 0.2215(8) -0.0497(6) 0.9770(10) 0.145(4) Uani 1 1 d . . .
H34A H 0.2631 -0.0714 1.0291 0.174 Uiso 1 1 calc R . .
H34B H 0.2144 -0.0782 0.9225 0.174 Uiso 1 1 calc R . .
O2 O 0.3452(3) 0.1047(2) 0.8491(3) 0.0644(11) Uani 1 1 d . . .
C41 C 0.3693(7) 0.1748(3) 0.8640(6) 0.098(3) Uani 1 1 d . . .
H41A H 0.4308 0.1795 0.9041 0.118 Uiso 1 1 calc R . .
H41B H 0.3252 0.1975 0.8930 0.118 Uiso 1 1 calc R . .
C42 C 0.3668(9) 0.2034(5) 0.7714(8) 0.135(4) Uani 1 1 d . . .
H42A H 0.3394 0.2478 0.7660 0.162 Uiso 1 1 calc R . .
H42B H 0.4288 0.2065 0.7604 0.162 Uiso 1 1 calc R . .
C43 C 0.3104(12) 0.1580(6) 0.7061(7) 0.168(6) Uani 1 1 d . . .
H43A H 0.3297 0.1580 0.6474 0.202 Uiso 1 1 calc R . .
H43B H 0.2456 0.1707 0.6945 0.202 Uiso 1 1 calc R . .
C44 C 0.3248(9) 0.0908(4) 0.7505(5) 0.125(4) Uani 1 1 d . . .
H44A H 0.2693 0.0636 0.7322 0.150 Uiso 1 1 calc R . .
H44B H 0.3761 0.0677 0.7334 0.150 Uiso 1 1 calc R . .
Co2 Co 0.11377(7) 0.50280(4) 0.48440(6) 0.0722(3) Uani 1 1 d . . .
Cl2 Cl 0.03685(14) 0.44167(9) 0.58245(13) 0.0806(5) Uani 1 1 d . . .
N6 N 0.0971(4) 0.4221(3) 0.3853(4) 0.0751(16) Uani 1 1 d . . .
N7 N 0.1404(4) 0.4204(3) 0.0873(4) 0.0783(16) Uani 1 1 d . . .
N8 N 0.1736(5) 0.2183(3) 0.0121(4) 0.0907(19) Uani 1 1 d . . .
N9 N 0.1309(6) 0.0847(3) 0.2293(6) 0.111(2) Uani 1 1 d . . .
N0 N 0.0903(6) 0.2106(4) 0.4704(5) 0.109(2) Uani 1 1 d . . .
C6 C 0.1062(5) 0.3767(3) 0.3414(4) 0.0655(16) Uani 1 1 d . . .
C7 C 0.1370(5) 0.3772(3) 0.1374(4) 0.0619(15) Uani 1 1 d . . .
C8 C 0.1566(5) 0.2344(3) 0.0794(4) 0.0629(16) Uani 1 1 d . . .
C9 C 0.1296(5) 0.1426(3) 0.2344(5) 0.0709(18) Uani 1 1 d . . .
C10 C 0.1023(5) 0.2296(3) 0.4013(4) 0.0703(17) Uani 1 1 d . . .
C16 C 0.1184(4) 0.3200(3) 0.2868(4) 0.0569(15) Uani 1 1 d . . .
C17 C 0.1318(4) 0.3211(3) 0.1952(4) 0.0535(14) Uani 1 1 d . . .
C18 C 0.1389(4) 0.2546(3) 0.1673(4) 0.0549(14) Uani 1 1 d . . .
C19 C 0.1278(4) 0.2131(3) 0.2399(4) 0.0540(14) Uani 1 1 d . . .
C20 C 0.1159(4) 0.2526(3) 0.3133(4) 0.0560(14) Uani 1 1 d . . .
O3 O 0.1740(4) 0.5599(2) 0.3973(3) 0.0864(15) Uani 1 1 d . . .
C51 C 0.1587(10) 0.6315(5) 0.3810(9) 0.153(5) Uani 1 1 d . . .
H51A H 0.1794 0.6562 0.4387 0.183 Uiso 1 1 calc R . .
H51B H 0.0933 0.6405 0.3567 0.183 Uiso 1 1 calc R . .
C52 C 0.2112(11) 0.6510(6) 0.3144(9) 0.175(6) Uani 1 1 d . . .
H52A H 0.1699 0.6620 0.2551 0.210 Uiso 1 1 calc R . .
H52B H 0.2490 0.6899 0.3366 0.210 Uiso 1 1 calc R . .
C53 C 0.2693(12) 0.5948(6) 0.3038(11) 0.196(8) Uani 1 1 d . . .
H53A H 0.3297 0.5985 0.3462 0.235 Uiso 1 1 calc R . .
H53B H 0.2776 0.5921 0.2404 0.235 Uiso 1 1 calc R . .
C54 C 0.2184(9) 0.5355(5) 0.3265(8) 0.134(4) Uani 1 1 d . . .
H54A H 0.1730 0.5201 0.2722 0.161 Uiso 1 1 calc R . .
H54B H 0.2607 0.4991 0.3500 0.161 Uiso 1 1 calc R . .
O4 O 0.2515(4) 0.4641(2) 0.5429(4) 0.0875(15) Uani 1 1 d . . .
C61 C 0.3267(7) 0.5070(5) 0.5825(8) 0.127(4) Uani 1 1 d . . .
H61A H 0.3195 0.5238 0.6423 0.153 Uiso 1 1 calc R . .
H61B H 0.3284 0.5449 0.5417 0.153 Uiso 1 1 calc R . .
C62 C 0.4154(12) 0.4671(7) 0.5951(13) 0.194(7) Uani 1 1 d . . .
H62A H 0.4479 0.4775 0.5466 0.233 Uiso 1 1 calc R . .
H62B H 0.4563 0.4759 0.6554 0.233 Uiso 1 1 calc R . .
C63 C 0.3841(7) 0.3985(6) 0.5885(8) 0.131(4) Uani 1 1 d . . .
H63A H 0.4203 0.3723 0.5541 0.157 Uiso 1 1 calc R . .
H63B H 0.3920 0.3794 0.6504 0.157 Uiso 1 1 calc R . .
C64 C 0.2833(7) 0.3970(4) 0.5390(6) 0.100(3) Uani 1 1 d . . .
H64A H 0.2762 0.3826 0.4749 0.120 Uiso 1 1 calc R . .
H64B H 0.2490 0.3667 0.5701 0.120 Uiso 1 1 calc R . .
O1S O 0.0000 0.115(3) 0.7500 0.29(2) Uiso 0.50 2 d SP . .
C1S C -0.027(2) 0.1584(15) 0.8034(19) 0.295(13) Uiso 1 1 d . . .
C2S C -0.023(2) 0.2320(14) 0.7904(19) 0.307(13) Uiso 1 1 d . . .
H1SA H 0.0075 0.1597 0.8745 0.368 Uiso 1 1 d . . .
H1SB H -0.0928 0.1569 0.8139 0.368 Uiso 1 1 d . . .
H2SA H 0.0110 0.2624 0.8432 0.368 Uiso 1 1 d . . .
H2SB H -0.0852 0.2574 0.7726 0.368 Uiso 1 1 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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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
O1 Co1 O2 90.5(4) . . ?
O1 Co1 N1 86.5(5) . . ?
O2 Co1 N1 89.3(4) . . ?
O1 Co1 N2 87.7(4) . 4 ?
O2 Co1 N2 93.3(4) . 4 ?
N1 Co1 N2 173.6(5) . 4 ?
O1 Co1 Cl1 178.7(3) . . ?
O2 Co1 Cl1 88.6(3) . . ?
N1 Co1 Cl1 94.4(4) . . ?
N2 Co1 Cl1 91.4(3) 4 . ?
O1 Co1 Cl1 92.2(3) . 3_657 ?
O2 Co1 Cl1 177.0(4) . 3_657 ?
N1 Co1 Cl1 89.6(3) . 3_657 ?
N2 Co1 Cl1 88.0(4) 4 3_657 ?
Cl1 Co1 Cl1 88.7(2) . 3_657 ?
Co1 Cl1 Co1 91.3(2) . 3_657 ?
C1 N1 Co1 172.2(12) . . ?
C2 N2 Co1 160.9(12) . 4_556 ?
N1 C1 C11 178.6(13) . . ?
N2 C2 C12 178.1(14) . . ?
N3 C3 C13 179.2(19) . . ?
N4 C4 C14 179.3(19) . . ?
N5 C5 C15 179.5(16) . . ?
C15 C11 C12 108.6(10) . . ?
C15 C11 C1 124.2(11) . . ?
C12 C11 C1 127.1(11) . . ?
C13 C12 C11 107.9(10) . . ?
C13 C12 C2 124.9(11) . . ?
C11 C12 C2 127.2(11) . . ?
C12 C13 C14 107.7(11) . . ?
C12 C13 C3 126.2(12) . . ?
C14 C13 C3 126.0(12) . . ?
C15 C14 C13 108.2(11) . . ?
C15 C14 C4 125.9(13) . . ?
C13 C14 C4 125.9(12) . . ?
C11 C15 C14 107.5(11) . . ?
C11 C15 C5 125.8(11) . . ?
C14 C15 C5 126.7(12) . . ?
C31 O1 C34 109.3(19) . . ?
C31 O1 Co1 124.5(12) . . ?
C34 O1 Co1 124.5(14) . . ?
O1 C31 C32 106(2) . . ?
C33 C32 C31 109(2) . . ?
C32 C33 C34 103(3) . . ?
O1 C34 C33 106(2) . . ?
C44 O2 C41 109.0(13) . . ?
C44 O2 Co1 122.5(10) . . ?
C41 O2 Co1 123.0(10) . . ?
O2 C41 C42 106.3(17) . . ?
C43 C42 C41 105.2(19) . . ?
C42 C43 C44 106(2) . . ?
O2 C44 C43 104.3(18) . . ?
O3 Co2 N7 90.5(5) . 4_566 ?
O3 Co2 N6 89.5(5) . . ?
N7 Co2 N6 175.6(6) 4_566 . ?
O3 Co2 O4 86.7(5) . . ?
N7 Co2 O4 88.2(5) 4_566 . ?
N6 Co2 O4 87.4(5) . . ?
O3 Co2 Cl2 176.6(4) . . ?
N7 Co2 Cl2 88.5(4) 4_566 . ?
N6 Co2 Cl2 91.8(4) . . ?
O4 Co2 Cl2 96.5(4) . . ?
O3 Co2 Cl2 89.1(4) . 3_566 ?
N7 Co2 Cl2 88.0(5) 4_566 3_566 ?
N6 Co2 Cl2 96.4(5) . 3_566 ?
O4 Co2 Cl2 174.3(4) . 3_566 ?
Cl2 Co2 Cl2 87.6(3) . 3_566 ?
Co2 Cl2 Co2 92.4(3) . 3_566 ?
C6 N6 Co2 166.3(15) . . ?
C7 N7 Co2 167.1(15) . 4_565 ?
N6 C6 C16 179.5(18) . . ?
N7 C7 C17 176.7(15) . . ?
N8 C8 C18 177.7(18) . . ?
N9 C9 C19 179.6(19) . . ?
N0 C10 C20 178.8(19) . . ?
C20 C16 C17 107.5(11) . . ?
C20 C16 C6 126.2(13) . . ?
C17 C16 C6 126.3(12) . . ?
C18 C17 C7 123.7(12) . . ?
C18 C17 C16 107.6(11) . . ?
C7 C17 C16 128.7(12) . . ?
C19 C18 C17 108.0(11) . . ?
C19 C18 C8 127.1(12) . . ?
C17 C18 C8 124.9(12) . . ?
C18 C19 C9 122.9(12) . . ?
C18 C19 C20 108.7(11) . . ?
C9 C19 C20 128.4(13) . . ?
C16 C20 C19 108.2(11) . . ?
C16 C20 C10 125.3(13) . . ?
C19 C20 C10 126.5(13) . . ?
C51 O3 C54 107.0(16) . . ?
C51 O3 Co2 124.8(13) . . ?
C54 O3 Co2 126.7(11) . . ?
O3 C51 C52 107(3) . . ?
C53 C52 C51 107(3) . . ?
C52 C53 C54 105(3) . . ?
O3 C54 C53 103.5(19) . . ?
C64 O4 C61 110.3(17) . . ?
C64 O4 Co2 127.5(12) . . ?
C61 O4 Co2 121.8(13) . . ?
O4 C61 C62 108(2) . . ?
C63 C62 C61 104(3) . . ?
C64 C63 C62 109(3) . . ?
O4 C64 C63 105.2(18) . . ?
C1S O1S C1S 96(5) . 2_556 ?
C2S C1S O1S 124(4) . . ?
C1S C2S C2S 97.9(17) . 2_556 ?
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
Co1 O1 2.077(10) . ?
Co1 O2 2.082(9) . ?
Co1 N1 2.122(12) . ?
Co1 N2 2.140(12) 4 ?
Co1 Cl1 2.408(6) . ?
Co1 Cl1 2.421(6) 3_657 ?
Cl1 Co1 2.421(6) 3_657 ?
N1 C1 1.147(16) . ?
N2 C2 1.139(17) . ?
N2 Co1 2.140(12) 4_556 ?
N3 C3 1.135(18) . ?
N4 C4 1.146(19) . ?
N5 C5 1.140(19) . ?
C1 C11 1.432(17) . ?
C2 C12 1.436(19) . ?
C3 C13 1.434(18) . ?
C4 C14 1.42(2) . ?
C5 C15 1.43(2) . ?
C11 C15 1.397(17) . ?
C11 C12 1.391(16) . ?
C12 C13 1.407(18) . ?
C13 C14 1.396(18) . ?
C14 C15 1.405(17) . ?
O1 C31 1.35(3) . ?
O1 C34 1.40(3) . ?
C31 C32 1.48(3) . ?
C32 C33 1.40(5) . ?
C33 C34 1.52(4) . ?
O2 C44 1.44(2) . ?
O2 C41 1.45(2) . ?
C41 C42 1.47(3) . ?
C42 C43 1.44(4) . ?
C43 C44 1.48(3) . ?
Co2 O3 2.064(11) . ?
Co2 N7 2.128(13) 4_566 ?
Co2 N6 2.149(14) . ?
Co2 O4 2.167(14) . ?
Co2 Cl2 2.371(8) . ?
Co2 Cl2 2.484(9) 3_566 ?
Cl2 Co2 2.484(9) 3_566 ?
N6 C6 1.139(19) . ?
N7 C7 1.143(19) . ?
N7 Co2 2.128(13) 4_565 ?
N8 C8 1.124(19) . ?
N9 C9 1.16(2) . ?
N0 C10 1.14(2) . ?
C6 C16 1.42(2) . ?
C7 C17 1.420(19) . ?
C8 C18 1.44(2) . ?
C9 C19 1.41(2) . ?
C10 C20 1.43(2) . ?
C16 C20 1.404(18) . ?
C16 C17 1.407(19) . ?
C17 C18 1.399(18) . ?
C18 C19 1.391(19) . ?
C19 C20 1.381(19) . ?
O3 C51 1.46(3) . ?
O3 C54 1.44(2) . ?
C51 C52 1.44(4) . ?
C52 C53 1.44(6) . ?
C53 C54 1.48(4) . ?
O4 C64 1.43(2) . ?
O4 C61 1.42(3) . ?
C61 C62 1.51(5) . ?
C62 C63 1.44(4) . ?
C63 C64 1.50(3) . ?
O1S C1S 1.28(4) . ?
O1S C1S 1.28(4) 2_556 ?
C1S C2S 1.48(3) . ?
C2S C2S 1.50(5) 2_556 ?
