#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180048 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034254.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_7034254
loop_
_publ_author_name
'Oyarzabal, Itziar'
'Ruiz, José'
'Mota, Antonio J.'
'Rodríguez-Diéguez, Antonio'
'Seco, José M'
'Colacio, Enrique'
_publ_section_title
;
 An experimental and theoretical magneto-structural study of polynuclear
 Ni(II) complexes assembled from a versatile bis(salicylaldehyde)diamine
 polytopic ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6825
_journal_page_last               6838
_journal_paper_doi               10.1039/c5dt00356c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C32 H39 Br2 N3 Ni2 O9'
_chemical_formula_weight         886.90
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-02-26 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.361(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9791(14)
_cell_length_b                   14.469(2)
_cell_length_c                   26.9753(19)
_cell_measurement_reflns_used    13825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2028
_cell_measurement_theta_min      1.7123
_cell_volume                     7205.4(14)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0297
_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)+(0.0218P)²+17.8997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5721
_reflns_number_total             6345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00356c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7034253--7034258.cif.'
_cod_original_cell_volume        7205.3(14)
_cod_database_code               7034254
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.23849(2) 0.34594(2) 0.16646(2) 0.02019(9) Uani 1 1 d . . . .
Ni2 Ni 0.08321(2) 0.37920(2) 0.15900(2) 0.02354(9) Uani 1 1 d . . . .
Br1A Br 0.32287(2) 0.36320(2) 0.47052(2) 0.04029(9) Uani 1 1 d . . . .
Br2A Br 0.02473(2) 0.03435(2) -0.06245(2) 0.05347(12) Uani 1 1 d . . . .
C1A C 0.09483(15) 0.4010(2) 0.27083(12) 0.0279(6) Uani 1 1 d . . . .
H1A H 0.0723 0.4023 0.2933 0.033 Uiso 1 1 calc R U . .
C2A C 0.17238(14) 0.38334(18) 0.29974(11) 0.0214(6) Uani 1 1 d . . . .
C3A C 0.21614(14) 0.37809(17) 0.27264(11) 0.0197(5) Uani 1 1 d . . . .
C4A C 0.29274(14) 0.38294(17) 0.30751(11) 0.0214(6) Uani 1 1 d . . . .
C5A C 0.32185(14) 0.37829(18) 0.36517(11) 0.0241(6) Uani 1 1 d . . . .
H5A H 0.3719 0.3780 0.3875 0.029 Uiso 1 1 calc R U . .
C6A C 0.27775(15) 0.37397(18) 0.39084(11) 0.0246(6) Uani 1 1 d . . . .
C7A C 0.20450(15) 0.37928(18) 0.35908(11) 0.0252(6) Uani 1 1 d . . . .
H7A H 0.1754 0.3803 0.3765 0.030 Uiso 1 1 calc R U . .
C8A C 0.34206(14) 0.4046(2) 0.28275(11) 0.0259(6) Uani 1 1 d . . . .
H8AA H 0.3295 0.4656 0.2659 0.031 Uiso 1 1 calc R U . .
H8AB H 0.3912 0.4080 0.3135 0.031 Uiso 1 1 calc R U . .
C9A C 0.39902(15) 0.3709(2) 0.22672(13) 0.0387(8) Uani 1 1 d . . . .
H9AA H 0.3892 0.4331 0.2127 0.058 Uiso 1 1 calc R U . .
H9AB H 0.4002 0.3311 0.1987 0.058 Uiso 1 1 calc R U . .
H9AC H 0.4450 0.3687 0.2603 0.058 Uiso 1 1 calc R U . .
C10A C 0.35522(15) 0.2421(2) 0.26105(12) 0.0317(7) Uani 1 1 d . . . .
H10A H 0.3762 0.2424 0.3018 0.038 Uiso 1 1 calc R U . .
H10B H 0.3897 0.2133 0.2514 0.038 Uiso 1 1 calc R U . .
C11A C 0.28532(16) 0.1863(2) 0.23570(12) 0.0307(7) Uani 1 1 d . . . .
H11A H 0.2964 0.1213 0.2445 0.037 Uiso 1 1 calc R U . .
H11B H 0.2551 0.2062 0.2519 0.037 Uiso 1 1 calc R U . .
C12A C 0.28589(16) 0.1542(2) 0.14768(13) 0.0327(7) Uani 1 1 d . . . .
H12A H 0.3316 0.1847 0.1599 0.049 Uiso 1 1 calc R U . .
H12B H 0.2579 0.1587 0.1074 0.049 Uiso 1 1 calc R U . .
H12C H 0.2940 0.0903 0.1585 0.049 Uiso 1 1 calc R U . .
C13A C 0.17305(15) 0.15661(19) 0.15043(12) 0.0290(6) Uani 1 1 d . . . .
H13A H 0.1492 0.1785 0.1715 0.035 Uiso 1 1 calc R U . .
H13B H 0.1781 0.0901 0.1550 0.035 Uiso 1 1 calc R U . .
C14A C 0.12606(15) 0.17897(19) 0.08871(12) 0.0271(6) Uani 1 1 d . . . .
C15A C 0.10391(14) 0.27187(18) 0.07272(11) 0.0230(6) Uani 1 1 d . . . .
C16A C 0.05225(15) 0.28872(19) 0.01628(11) 0.0258(6) Uani 1 1 d . . . .
C17A C 0.02760(15) 0.2175(2) -0.02366(12) 0.0300(7) Uani 1 1 d . . . .
H17A H -0.0067 0.2296 -0.0608 0.036 Uiso 1 1 calc R U . .
C18A C 0.05415(16) 0.1307(2) -0.00779(13) 0.0334(7) Uani 1 1 d . . . .
C19A C 0.10232(15) 0.1106(2) 0.04836(13) 0.0338(7) Uani 1 1 d . . . .
H19A H 0.1186 0.0503 0.0587 0.041 Uiso 1 1 calc R U . .
C20A C 0.02300(16) 0.3815(2) -0.00202(12) 0.0309(7) Uani 1 1 d . . . .
H20A H 0.0436 0.4305 0.0229 0.037 Uiso 1 1 calc R U . .
N1A N 0.34163(12) 0.33974(17) 0.23974(10) 0.0267(5) Uani 1 1 d . . . .
N2A N 0.24611(11) 0.19899(15) 0.17416(9) 0.0232(5) Uani 1 1 d . . . .
O1A O 0.05543(10) 0.41438(14) 0.22017(8) 0.0302(5) Uani 1 1 d . . . .
O2A O 0.18903(9) 0.36947(13) 0.21819(7) 0.0223(4) Uani 1 1 d . . . .
O3A O 0.12955(9) 0.33995(12) 0.11002(7) 0.0213(4) Uani 1 1 d . . . .
O4A O -0.02741(12) 0.39747(15) -0.04869(9) 0.0427(6) Uani 1 1 d . . . .
C1B C 0.2557(2) 0.6375(2) 0.13576(15) 0.0458(9) Uani 1 1 d . . . .
H1BA H 0.2082 0.6559 0.1288 0.069 Uiso 1 1 calc R U . .
H1BB H 0.2671 0.6671 0.1091 0.069 Uiso 1 1 calc R U . .
H1BC H 0.2906 0.6553 0.1732 0.069 Uiso 1 1 calc R U . .
C2B C 0.25771(15) 0.53407(19) 0.12980(12) 0.0271(6) Uani 1 1 d . . . .
C3B C 0.27475(16) 0.4979(2) 0.09014(12) 0.0293(6) Uani 1 1 d . . . .
H3B H 0.2865 0.5396 0.0695 0.035 Uiso 1 1 calc R U . .
C4B C 0.27584(14) 0.4033(2) 0.07842(12) 0.0269(6) Uani 1 1 d . . . .
C5B C 0.2874(2) 0.3761(2) 0.02925(14) 0.0454(9) Uani 1 1 d . . . .
H5BA H 0.3278 0.3345 0.0419 0.068 Uiso 1 1 calc R U . .
H5BB H 0.2972 0.4304 0.0135 0.068 Uiso 1 1 calc R U . .
H5BC H 0.2447 0.3463 0.0010 0.068 Uiso 1 1 calc R U . .
O1B O 0.24168(10) 0.48656(13) 0.16259(8) 0.0254(4) Uani 1 1 d . . . .
O2B O 0.26740(10) 0.33762(13) 0.10541(8) 0.0272(4) Uani 1 1 d . . . .
C1C C -0.13599(17) 0.3806(3) 0.02708(13) 0.0461(9) Uani 1 1 d . . . .
H1CA H -0.1470 0.4420 0.0342 0.069 Uiso 1 1 calc R U . .
H1CB H -0.1757 0.3402 0.0200 0.069 Uiso 1 1 calc R U . .
H1CC H -0.1281 0.3812 -0.0052 0.069 Uiso 1 1 calc R U . .
C2C C -0.06801(16) 0.3463(2) 0.07814(12) 0.0330(7) Uani 1 1 d . . . .
C3C C -0.06885(17) 0.2619(2) 0.10230(13) 0.0366(7) Uani 1 1 d . . . .
H3C H -0.1130 0.2312 0.0879 0.044 Uiso 1 1 calc R U . .
C4C C -0.00894(17) 0.2187(2) 0.14656(12) 0.0326(7) Uani 1 1 d . . . .
C5C C -0.0194(2) 0.1271(2) 0.16782(15) 0.0521(10) Uani 1 1 d . . . .
H5CA H 0.0220 0.0886 0.1771 0.078 Uiso 1 1 calc R U . .
H5CB H -0.0620 0.0977 0.1391 0.078 Uiso 1 1 calc R U . .
H5CC H -0.0250 0.1365 0.2008 0.078 Uiso 1 1 calc R U . .
O1C O -0.01441(10) 0.40093(14) 0.09489(8) 0.0317(5) Uani 1 1 d . . . .
O2C O 0.05491(10) 0.25138(14) 0.17106(8) 0.0321(5) Uani 1 1 d . . . .
O1W O 0.10760(12) 0.51730(14) 0.15246(9) 0.0273(4) Uani 1 1 d . . . .
C1E C -0.0608(3) 0.5939(4) 0.1280(3) 0.0747(13) Uani 1 1 d . . . .
H1EA H -0.0706 0.5677 0.0846 0.112 Uiso 0.48(8) 1 d R U A 1
H1EB H -0.0096 0.6047 0.1390 0.112 Uiso 0.19(9) 1 d R U A 1
H1EC H -0.0624 0.5429 0.1516 0.112 Uiso 0.26(9) 1 d R U A 1
H1ED H -0.0548 0.6460 0.1072 0.112 Uiso 0.43(11) 1 d R U B 2
H1EE H -0.0361 0.5393 0.1236 0.112 Uiso 0.69(9) 1 d R U B 2
H1EF H -0.1127 0.5802 0.1125 0.112 Uiso 0.82(9) 1 d R U B 2
N1E N -0.0366(4) 0.7683(7) 0.1430(3) 0.053(3) Uani 0.433(12) 1 d . . C 1
C2E C -0.0470(4) 0.6896(8) 0.1378(3) 0.043(4) Uani 0.440(17) 1 d . . C 1
N1E' N -0.0093(5) 0.6306(5) 0.2297(5) 0.065(4) Uani 0.487(14) 1 d . . C 2
C2E' C -0.0327(4) 0.6154(5) 0.1822(5) 0.054(5) Uani 0.52(2) 1 d . . C 2
H1WA H 0.149(2) 0.519(2) 0.1564(13) 0.038(10) Uiso 1 1 d . . . .
H1WB H 0.084(3) 0.541(3) 0.121(2) 0.089(17) 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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 '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'
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
O2B Ni1 O1B 89.31(7) .
O2B Ni1 O3A 93.01(7) .
O1B Ni1 O3A 93.21(7) .
O2B Ni1 O2A 168.17(7) .
O1B Ni1 O2A 84.94(7) .
O3A Ni1 O2A 77.03(7) .
O2B Ni1 N1A 100.90(8) .
O1B Ni1 N1A 92.63(8) .
O3A Ni1 N1A 164.97(8) .
O2A Ni1 N1A 89.71(8) .
O2B Ni1 N2A 88.99(8) .
O1B Ni1 N2A 174.56(8) .
O3A Ni1 N2A 92.04(8) .
O2A Ni1 N2A 97.64(8) .
N1A Ni1 N2A 82.62(9) .
O1C Ni2 O2C 91.43(8) .
O1C Ni2 O2A 171.12(8) .
O2C Ni2 O2A 96.04(8) .
O1C Ni2 O3A 95.23(8) .
O2C Ni2 O3A 96.65(8) .
O2A Ni2 O3A 79.18(7) .
O1C Ni2 O1A 95.27(8) .
O2C Ni2 O1A 83.12(8) .
O2A Ni2 O1A 90.40(7) .
O3A Ni2 O1A 169.51(7) .
O1C Ni2 O1W 88.14(9) .
O2C Ni2 O1W 173.33(8) .
O2A Ni2 O1W 84.99(8) .
O3A Ni2 O1W 90.02(8) .
O1A Ni2 O1W 90.29(8) .
O1A C1A C2A 127.8(3) .
C7A C2A C3A 120.2(2) .
C7A C2A C1A 115.1(2) .
C3A C2A C1A 124.4(2) .
O2A C3A C2A 122.8(2) .
O2A C3A C4A 119.9(2) .
C2A C3A C4A 117.3(2) .
C5A C4A C3A 119.9(2) .
C5A C4A C8A 118.8(2) .
C3A C4A C8A 120.9(2) .
C4A C5A C6A 121.3(2) .
C7A C6A C5A 120.1(2) .
C7A C6A Br1A 121.6(2) .
C5A C6A Br1A 118.3(2) .
C6A C7A C2A 120.3(3) .
N1A C8A C4A 117.6(2) .
N1A C10A C11A 111.1(2) .
N2A C11A C10A 110.1(2) .
N2A C13A C14A 112.7(2) .
C19A C14A C15A 119.8(3) .
C19A C14A C13A 121.2(3) .
C15A C14A C13A 119.0(2) .
O3A C15A C16A 121.2(2) .
O3A C15A C14A 121.1(2) .
C16A C15A C14A 117.7(2) .
C17A C16A C15A 121.2(3) .
C17A C16A C20A 118.3(3) .
C15A C16A C20A 120.5(3) .
C18A C17A C16A 119.5(3) .
C17A C18A C19A 120.8(3) .
C17A C18A Br2A 119.9(2) .
C19A C18A Br2A 119.3(2) .
C14A C19A C18A 120.8(3) .
O4A C20A C16A 122.7(3) .
C9A N1A C8A 106.8(2) .
C9A N1A C10A 110.5(2) .
C8A N1A C10A 111.4(2) .
C9A N1A Ni1 110.51(18) .
C8A N1A Ni1 108.91(16) .
C10A N1A Ni1 108.65(17) .
C11A N2A C12A 110.4(2) .
C11A N2A C13A 110.1(2) .
C12A N2A C13A 108.3(2) .
C11A N2A Ni1 102.11(17) .
C12A N2A Ni1 114.96(17) .
C13A N2A Ni1 110.80(16) .
C1A O1A Ni2 123.69(18) .
C3A O2A Ni2 127.38(16) .
C3A O2A Ni1 131.82(16) .
Ni2 O2A Ni1 100.79(7) .
C15A O3A Ni2 123.18(16) .
C15A O3A Ni1 119.99(15) .
Ni2 O3A Ni1 102.16(8) .
O1B C2B C3B 125.4(3) .
O1B C2B C1B 115.3(3) .
C3B C2B C1B 119.3(3) .
C2B C3B C4B 125.4(3) .
O2B C4B C3B 125.6(3) .
O2B C4B C5B 115.9(3) .
C3B C4B C5B 118.5(3) .
C2B O1B Ni1 126.47(18) .
C4B O2B Ni1 127.46(18) .
O1C C2C C3C 126.0(3) .
O1C C2C C1C 114.2(3) .
C3C C2C C1C 119.8(3) .
C2C C3C C4C 125.8(3) .
O2C C4C C3C 125.1(3) .
O2C C4C C5C 116.1(3) .
C3C C4C C5C 118.9(3) .
C2C O1C Ni2 125.86(19) .
C4C O2C Ni2 125.16(19) .
N1E C2E C1E 176.6(8) .
N1E' N1E' C2E' 168.9(6) 2
N1E' C2E' C1E 177.1(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2B 2.0108(19) .
Ni1 O1B 2.0400(19) .
Ni1 O3A 2.0599(18) .
Ni1 O2A 2.1251(17) .
Ni1 N1A 2.129(2) .
Ni1 N2A 2.135(2) .
Ni2 O1C 1.9796(19) .
Ni2 O2C 2.016(2) .
Ni2 O2A 2.0323(17) .
Ni2 O3A 2.0576(18) .
Ni2 O1A 2.0578(19) .
Ni2 O1W 2.091(2) .
Br1A C6A 1.899(3) .
Br2A C18A 1.906(3) .
C1A O1A 1.231(3) .
C1A C2A 1.454(4) .
C2A C7A 1.413(4) .
C2A C3A 1.421(4) .
C3A O2A 1.305(3) .
C3A C4A 1.427(4) .
C4A C5A 1.376(4) .
C4A C8A 1.507(4) .
C5A C6A 1.396(4) .
C6A C7A 1.360(4) .
C8A N1A 1.489(4) .
C9A N1A 1.476(4) .
C10A N1A 1.500(4) .
C10A C11A 1.523(4) .
C11A N2A 1.473(3) .
C12A N2A 1.481(4) .
C13A N2A 1.484(3) .
C13A C14A 1.513(4) .
C14A C19A 1.377(4) .
C14A C15A 1.421(4) .
C15A O3A 1.326(3) .
C15A C16A 1.409(4) .
C16A C17A 1.400(4) .
C16A C20A 1.461(4) .
C17A C18A 1.359(4) .
C18A C19A 1.395(4) .
C20A O4A 1.221(3) .
C1B C2B 1.507(4) .
C2B O1B 1.285(3) .
C2B C3B 1.382(4) .
C3B C4B 1.408(4) .
C4B O2B 1.259(3) .
C4B C5B 1.510(4) .
C1C C2C 1.521(4) .
C2C O1C 1.269(4) .
C2C C3C 1.388(5) .
C3C C4C 1.403(4) .
C4C O2C 1.270(4) .
C4C C5C 1.502(4) .
C1E C2E' 1.326(14) .
C1E C2E 1.413(12) .
N1E C2E 1.155(11) .
N1E' N1E' 0.97(2) 2
N1E' C2E' 1.157(10) .
