#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/83/4038357.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_4038357
loop_
_publ_author_name
'Higgins, Tyler'
'Winkler, Jeffrey D.'
_publ_section_title
;
 Synthesis and Applications of the C2-Symmetrical Diamine,
 2,7-diazabicyclo[4.4.1]undecane.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00829
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H26 Cl2 N2 Pd, C H Cl3'
_chemical_formula_sum            'C15 H27 Cl5 N2 Pd'
_chemical_formula_weight         519.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.894(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3932(3)
_cell_length_b                   13.9575(4)
_cell_length_c                   17.1315(5)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      2.480
_cell_volume                     1963.84(11)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68196
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.899
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 3646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         9033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0245P)²+0.9204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8210
_reflns_number_total             9033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00829_si_004.cif
_cod_data_source_block           2084
_cod_depositor_comments
;

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H54 Cl10 N4 Pd2'
_cod_original_formula_weight         1038.07
_cod_original_formula_moiety         '2(C14 H26 Cl2 N2 Pd), 2(C H Cl3)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1963.83(11)
_cod_database_code               4038357
_shelx_shelxl_version_number     2017/1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18722(3) 0.70803(3) 0.28797(2) 0.01164(7) Uani 1 1 d . . . . .
Cl1 Cl 0.16420(14) 0.63232(8) 0.40605(6) 0.0176(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39628(14) 0.60101(9) 0.28497(6) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.1883(5) 0.7592(3) 0.1726(2) 0.0162(8) Uani 1 1 d . . . . .
N2 N 0.0062(4) 0.8131(3) 0.2981(2) 0.0130(8) Uani 1 1 d . . . . .
C1 C 0.2950(6) 0.8453(4) 0.1756(3) 0.0199(10) Uani 1 1 d . . . . .
H1a H 0.253347 0.885083 0.127884 0.024 Uiso 1 1 calc R . . . .
H1b H 0.405737 0.823633 0.172273 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3078(6) 0.9080(4) 0.2496(3) 0.0219(11) Uani 1 1 d . . . . .
H2a H 0.392303 0.957103 0.248428 0.026 Uiso 1 1 calc R . . . .
H2b H 0.346785 0.867316 0.297027 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1536(6) 0.9592(3) 0.2611(3) 0.0168(10) Uani 1 1 d . . . . .
H3a H 0.137296 1.016264 0.226027 0.020 Uiso 1 1 calc R . . . .
H3b H 0.171318 0.982177 0.316857 0.020 Uiso 1 1 calc R . . . .
C4 C -0.0027(5) 0.9000(3) 0.2439(2) 0.0138(9) Uani 1 1 d . . . . .
H4 H -0.091682 0.941912 0.255363 0.017 Uiso 1 1 calc R . . . .
C5 C -0.0474(6) 0.8741(3) 0.1551(3) 0.0164(10) Uani 1 1 d . . . . .
H5a H -0.167416 0.875958 0.137911 0.020 Uiso 1 1 calc R . . . .
H5b H -0.002310 0.923857 0.124671 0.020 Uiso 1 1 calc R . . . .
C6 C 0.0118(6) 0.7773(3) 0.1333(3) 0.0182(10) Uani 1 1 d . . . . .
H6 H 0.005244 0.777548 0.074337 0.022 Uiso 1 1 calc R . . . .
C7 C -0.0968(5) 0.6940(4) 0.1515(3) 0.0192(11) Uani 1 1 d . . . . .
H7a H -0.157323 0.667306 0.100391 0.023 Uiso 1 1 calc R . . . .
H7b H -0.025721 0.642600 0.179347 0.023 Uiso 1 1 calc R . . . .
C8 C -0.2193(5) 0.7223(3) 0.2026(2) 0.0174(10) Uani 1 1 d . . . . .
H8a H -0.287574 0.665440 0.206885 0.021 Uiso 1 1 calc R . . . .
H8b H -0.291896 0.771856 0.173051 0.021 Uiso 1 1 calc R . . . .
C9 C -0.1549(6) 0.7602(3) 0.2874(3) 0.0168(10) Uani 1 1 d . . . . .
H9 H -0.135927 0.703030 0.323314 0.020 Uiso 1 1 calc R . . . .
C10 C -0.2879(6) 0.8190(4) 0.3127(3) 0.0233(11) Uani 1 1 d . . . . .
H10a H -0.386807 0.778911 0.308038 0.028 Uiso 1 1 calc R . . . .
H10b H -0.315363 0.873956 0.275930 0.028 Uiso 1 1 calc R . . . .
C11 C -0.2398(6) 0.8564(4) 0.3978(3) 0.0268(12) Uani 1 1 d . . . . .
H11a H -0.326534 0.898812 0.409403 0.032 Uiso 1 1 calc R . . . .
H11b H -0.226806 0.802058 0.435698 0.032 Uiso 1 1 calc R . . . .
C12 C -0.0825(6) 0.9111(3) 0.4081(3) 0.0220(11) Uani 1 1 d . . . . .
H12a H -0.047222 0.931233 0.464402 0.026 Uiso 1 1 calc R . . . .
H12b H -0.098663 0.969394 0.374413 0.026 Uiso 1 1 calc R . . . .
C13 C 0.0483(6) 0.8481(3) 0.3842(2) 0.0181(10) Uani 1 1 d . . . . .
H13a H 0.151392 0.884693 0.392211 0.022 Uiso 1 1 calc R . . . .
H13b H 0.066823 0.791735 0.420051 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2473(6) 0.6864(3) 0.1205(3) 0.0215(12) Uani 1 1 d . . . . .
H14a H 0.243399 0.713871 0.067510 0.032 Uiso 1 1 calc GR . . . .
H14b H 0.177394 0.629526 0.115642 0.032 Uiso 1 1 calc GR . . . .
H14c H 0.359546 0.668218 0.144371 0.032 Uiso 1 1 calc GR . . . .
Pd1' Pd -0.13454(4) 0.20869(3) 0.22087(2) 0.01279(7) Uani 1 1 d . . . . .
Cl1' Cl -0.12035(14) 0.12653(8) 0.10361(6) 0.0166(2) Uani 1 1 d . . . . .
Cl2' Cl -0.31775(15) 0.09189(8) 0.24244(7) 0.0201(2) Uani 1 1 d . . . . .
N1' N -0.1052(5) 0.2616(3) 0.3368(2) 0.0194(9) Uani 1 1 d . . . . .
N2' N -0.0103(5) 0.3334(3) 0.1898(2) 0.0152(8) Uani 1 1 d . . . . .
C1' C -0.2376(7) 0.3306(4) 0.3435(3) 0.0262(12) Uani 1 1 d . . . . .
H1'a H -0.195423 0.376425 0.387007 0.031 Uiso 1 1 calc R . . . .
H1'b H -0.328111 0.294741 0.358936 0.031 Uiso 1 1 calc R . . . .
C2' C -0.3042(6) 0.3865(4) 0.2689(3) 0.0267(12) Uani 1 1 d . . . . .
H2'a H -0.399295 0.423476 0.278111 0.032 Uiso 1 1 calc R . . . .
H2'b H -0.344957 0.339995 0.225764 0.032 Uiso 1 1 calc R . . . .
C3' C -0.1903(6) 0.4556(3) 0.2387(3) 0.0215(11) Uani 1 1 d . . . . .
H3'a H -0.239597 0.472312 0.182816 0.026 Uiso 1 1 calc R . . . .
H3'b H -0.184338 0.515306 0.270477 0.026 Uiso 1 1 calc R . . . .
C4' C -0.0178(6) 0.4210(3) 0.2415(3) 0.0175(10) Uani 1 1 d . . . . .
H4' H 0.040503 0.473783 0.219527 0.021 Uiso 1 1 calc R . . . .
C5' C 0.0701(6) 0.4059(3) 0.3280(3) 0.0194(10) Uani 1 1 d . . . . .
H5'a H 0.185541 0.424685 0.333142 0.023 Uiso 1 1 calc R . . . .
H5'b H 0.021519 0.449377 0.362429 0.023 Uiso 1 1 calc R . . . .
C6' C 0.0642(6) 0.3048(4) 0.3587(3) 0.0220(11) Uani 1 1 d . . . . .
H6' H 0.093839 0.308095 0.418253 0.026 Uiso 1 1 calc R . . . .
C7' C 0.1900(6) 0.2375(4) 0.3313(3) 0.0258(12) Uani 1 1 d . . . . .
H7'a H 0.276138 0.221616 0.378274 0.031 Uiso 1 1 calc R . . . .
H7'b H 0.134423 0.177024 0.311498 0.031 Uiso 1 1 calc R . . . .
C8' C 0.2696(6) 0.2779(4) 0.2671(3) 0.0271(12) Uani 1 1 d . . . . .
H8'a H 0.349553 0.230073 0.256432 0.033 Uiso 1 1 calc R . . . .
H8'b H 0.332036 0.335371 0.289326 0.033 Uiso 1 1 calc R . . . .
C9' C 0.1630(6) 0.3063(4) 0.1866(3) 0.0196(10) Uani 1 1 d . . . . .
H9' H 0.155336 0.248241 0.151915 0.024 Uiso 1 1 calc R . . . .
C10' C 0.2470(6) 0.3837(4) 0.1459(3) 0.0255(12) Uani 1 1 d . . . . .
H10c H 0.261055 0.442050 0.179503 0.031 Uiso 1 1 calc R . . . .
H10d H 0.356690 0.360778 0.141909 0.031 Uiso 1 1 calc R . . . .
C11' C 0.1528(7) 0.4092(4) 0.0635(3) 0.0285(12) Uani 1 1 d . . . . .
H11c H 0.153906 0.354078 0.027218 0.034 Uiso 1 1 calc R . . . .
H11d H 0.206193 0.463974 0.042492 0.034 Uiso 1 1 calc R . . . .
C12' C -0.0215(6) 0.4353(4) 0.0651(3) 0.0238(11) Uani 1 1 d . . . . .
H12c H -0.083662 0.444978 0.009914 0.029 Uiso 1 1 calc R . . . .
H12d H -0.023815 0.495981 0.094762 0.029 Uiso 1 1 calc R . . . .
C13' C -0.0999(6) 0.3562(3) 0.1048(3) 0.0172(10) Uani 1 1 d . . . . .
H13c H -0.104990 0.297374 0.072115 0.021 Uiso 1 1 calc R . . . .
H13d H -0.213042 0.375115 0.106036 0.021 Uiso 1 1 calc R . . . .
C14' C -0.1055(7) 0.1837(4) 0.3970(3) 0.0310(14) Uani 1 1 d . . . . .
H14d H -0.089893 0.211825 0.450461 0.046 Uiso 1 1 calc GR . . . .
H14e H -0.016917 0.138598 0.395037 0.046 Uiso 1 1 calc GR . . . .
H14f H -0.209871 0.149722 0.384887 0.046 Uiso 1 1 calc GR . . . .
Cl3 Cl -0.49040(16) 0.56744(10) 0.57533(7) 0.0289(3) Uani 1 1 d . . . . .
Cl4 Cl -0.48644(17) 0.41205(10) 0.46499(8) 0.0322(3) Uani 1 1 d . . . . .
Cl5 Cl -0.26122(16) 0.57043(10) 0.46867(8) 0.0332(3) Uani 1 1 d . . . . .
C15 C -0.4597(6) 0.5365(4) 0.4801(3) 0.0226(11) Uani 1 1 d . . . . .
H15 H -0.542006 0.570893 0.439149 0.027 Uiso 1 1 calc R . . . .
Cl3' Cl -0.52676(16) 0.04094(10) -0.03278(8) 0.0312(3) Uani 1 1 d . . . . .
Cl4' Cl -0.72093(15) 0.10188(10) 0.07931(8) 0.0271(3) Uani 1 1 d . . . . .
Cl5' Cl -0.52373(16) 0.23969(9) 0.01644(8) 0.0276(3) Uani 1 1 d . . . . .
C15' C -0.5357(6) 0.1191(4) 0.0476(3) 0.0218(11) Uani 1 1 d . . . . .
H15' H -0.442575 0.105222 0.092886 0.026 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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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
Cl2 Pd1 Cl1 85.71(4) . . ?
N1 Pd1 Cl1 171.50(11) . . ?
N1 Pd1 Cl2 92.78(11) . . ?
N1 Pd1 N2 89.10(14) . . ?
N2 Pd1 Cl1 93.03(10) . . ?
N2 Pd1 Cl2 175.48(10) . . ?
C1 N1 Pd1 111.1(3) . . ?
C1 N1 C6 113.9(4) . . ?
C1 N1 C14 107.2(4) . . ?
C6 N1 Pd1 106.3(3) . . ?
C14 N1 Pd1 113.2(3) . . ?
C14 N1 C6 105.1(3) . . ?
C4 N2 Pd1 116.3(3) . . ?
C4 N2 C13 107.9(3) . . ?
C9 N2 Pd1 106.6(3) . . ?
C9 N2 C4 112.6(3) . . ?
C9 N2 C13 107.2(3) . . ?
C13 N2 Pd1 105.7(3) . . ?
N1 C1 C2 115.3(4) . . ?
C1 C2 C3 117.3(4) . . ?
C2 C3 C4 116.1(4) . . ?
N2 C4 C3 112.5(3) . . ?
N2 C4 C5 112.9(4) . . ?
C3 C4 C5 110.1(4) . . ?
C6 C5 C4 115.5(4) . . ?
N1 C6 C7 110.3(4) . . ?
C5 C6 N1 112.3(4) . . ?
C5 C6 C7 112.6(4) . . ?
C8 C7 C6 114.4(4) . . ?
C7 C8 C9 118.8(4) . . ?
N2 C9 C8 114.4(4) . . ?
N2 C9 C10 113.0(4) . . ?
C10 C9 C8 108.7(4) . . ?
C9 C10 C11 113.2(4) . . ?
C12 C11 C10 109.9(4) . . ?
C11 C12 C13 109.8(4) . . ?
N2 C13 C12 114.1(4) . . ?
Cl2' Pd1' Cl1' 86.85(4) . . ?
N1' Pd1' Cl1' 167.24(12) . . ?
N1' Pd1' Cl2' 92.81(11) . . ?
N1' Pd1' N2' 88.93(15) . . ?
N2' Pd1' Cl1' 94.07(10) . . ?
N2' Pd1' Cl2' 167.93(11) . . ?
C1' N1' Pd1' 111.0(3) . . ?
C1' N1' C6' 113.5(4) . . ?
C1' N1' C14' 108.0(4) . . ?
C6' N1' Pd1' 107.3(3) . . ?
C14' N1' Pd1' 112.4(3) . . ?
C14' N1' C6' 104.6(4) . . ?
C4' N2' Pd1' 115.2(3) . . ?
C4' N2' C13' 108.4(3) . . ?
C9' N2' Pd1' 109.0(3) . . ?
C9' N2' C4' 112.1(3) . . ?
C9' N2' C13' 107.8(3) . . ?
C13' N2' Pd1' 103.6(3) . . ?
N1' C1' C2' 114.9(4) . . ?
C1' C2' C3' 117.9(4) . . ?
C4' C3' C2' 116.7(4) . . ?
N2' C4' C5' 112.7(4) . . ?
C3' C4' N2' 113.1(4) . . ?
C3' C4' C5' 109.9(4) . . ?
C6' C5' C4' 115.0(4) . . ?
N1' C6' C7' 110.1(4) . . ?
C5' C6' N1' 112.4(4) . . ?
C5' C6' C7' 112.7(4) . . ?
C8' C7' C6' 115.1(4) . . ?
C7' C8' C9' 119.2(4) . . ?
N2' C9' C8' 114.8(4) . . ?
N2' C9' C10' 112.1(4) . . ?
C8' C9' C10' 110.7(4) . . ?
C11' C10' C9' 112.9(4) . . ?
C10' C11' C12' 111.1(4) . . ?
C11' C12' C13' 110.1(4) . . ?
C12' C13' N2' 113.9(4) . . ?
Cl3 C15 Cl4 109.9(3) . . ?
Cl3 C15 Cl5 110.9(3) . . ?
Cl4 C15 Cl5 109.8(3) . . ?
Cl3' C15' Cl5' 109.6(3) . . ?
Cl4' C15' Cl3' 109.7(3) . . ?
Cl4' C15' Cl5' 109.2(3) . . ?
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
Pd1 Cl1 2.3254(11) . ?
Pd1 Cl2 2.3131(12) . ?
Pd1 N1 2.103(4) . ?
Pd1 N2 2.144(4) . ?
N1 C1 1.493(6) . ?
N1 C6 1.517(6) . ?
N1 C14 1.503(6) . ?
N2 C4 1.520(6) . ?
N2 C9 1.519(6) . ?
N2 C13 1.524(5) . ?
C1 C2 1.526(7) . ?
C2 C3 1.526(7) . ?
C3 C4 1.526(6) . ?
C4 C5 1.533(6) . ?
C5 C6 1.513(6) . ?
C6 C7 1.548(7) . ?
C7 C8 1.533(6) . ?
C8 C9 1.535(6) . ?
C9 C10 1.519(6) . ?
C10 C11 1.522(7) . ?
C11 C12 1.504(7) . ?
C12 C13 1.527(6) . ?
Pd1' Cl1' 2.3373(11) . ?
Pd1' Cl2' 2.3223(12) . ?
Pd1' N1' 2.086(4) . ?
Pd1' N2' 2.151(4) . ?
N1' C1' 1.493(7) . ?
N1' C6' 1.519(6) . ?
N1' C14' 1.499(6) . ?
N2' C4' 1.519(6) . ?
N2' C9' 1.514(6) . ?
N2' C13' 1.528(6) . ?
C1' C2' 1.503(7) . ?
C2' C3' 1.523(7) . ?
C3' C4' 1.518(7) . ?
C4' C5' 1.528(6) . ?
C5' C6' 1.510(7) . ?
C6' C7' 1.557(7) . ?
C7' C8' 1.509(7) . ?
C8' C9' 1.533(7) . ?
C9' C10' 1.534(7) . ?
C10' C11' 1.513(7) . ?
C11' C12' 1.514(7) . ?
C12' C13' 1.517(7) . ?
Cl3 C15 1.757(5) . ?
Cl4 C15 1.764(5) . ?
Cl5 C15 1.781(5) . ?
Cl3' C15' 1.770(5) . ?
Cl4' C15' 1.765(5) . ?
Cl5' C15' 1.776(5) . ?
