#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204003.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_7204003
loop_
_publ_author_name
'Bazzicalupi, Carla'
'Bencini, Andrea'
'Bianchi, Antonio'
'Ciattini, Samuele'
'Giorgi, Claudia'
'Paoletti, Piero'
'Valtancoli, Barbara'
'Secco, Fernando'
'Rosaria Tinè, Maria'
'Venturini, Marcella'
_publ_section_title
;
 Ni(II) and Co(II) complexes with a phenanthroline-containing
 macrocycle. Thermodynamic, structural and kinetic considerations
;
_journal_issue                   21
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              4864
_journal_paper_doi               10.1039/b004442n
_journal_volume                  2
_journal_year                    2000
_chemical_formula_moiety         '(Ni 2+), C20 H26 N6, H2 O, (Cl O4 1-)2'
_chemical_formula_sum            'C20 H28 Cl2 N6 Ni O9'
_chemical_formula_weight         626.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.043(4)
_cell_length_b                   15.370(3)
_cell_length_c                   21.872(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      23
_cell_measurement_theta_min      12
_cell_volume                     5057(2)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Siemens P4'
_computing_molecular_graphics    'Ortep3(L.J.Farrugia, 1997)'
_computing_publication_material  'Parst97( Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97(Altomare, 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3839
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.612
_exptl_absorpt_correction_T_max  0.3758
_exptl_absorpt_correction_T_min  0.1830
_exptl_absorpt_correction_type   empiric(psi-scan)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1167P)²+13.7184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                2952
_reflns_number_total             3083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004442n.txt
_cod_data_source_block           trien
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               7204003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, 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
Ni Ni 0.46125(6) 0.23642(5) 0.62632(4) 0.0385(3) Uani 1 1 d . . .
O1 O 0.5937(3) 0.2402(4) 0.6004(3) 0.0582(12) Uani 1 1 d D . .
N1 N 0.4511(3) 0.3803(3) 0.5932(2) 0.0440(11) Uani 1 1 d . . .
C1 C 0.4775(4) 0.4565(4) 0.6156(3) 0.0596(17) Uani 1 1 d . . .
C2 C 0.5417(6) 0.4603(5) 0.6668(4) 0.082(2) Uani 1 1 d . . .
H2A H 0.5728 0.5155 0.6649 0.099 Uiso 1 1 calc R . .
H2B H 0.5088 0.4590 0.7049 0.099 Uiso 1 1 calc R . .
N6 N 0.6072(4) 0.3911(4) 0.6681(3) 0.0676(16) Uani 1 1 d . . .
H6 H 0.662(4) 0.408(4) 0.656(3) 0.052(17) Uiso 1 1 d . . .
C3 C 0.6191(6) 0.3514(7) 0.7289(4) 0.095(3) Uani 1 1 d . . .
H3A H 0.6373 0.3960 0.7576 0.114 Uiso 1 1 calc R . .
H3B H 0.6662 0.3085 0.7267 0.114 Uiso 1 1 calc R . .
C4 C 0.5353(10) 0.3083(9) 0.7521(4) 0.153(6) Uani 1 1 d . . .
H4A H 0.5451 0.2909 0.7941 0.184 Uiso 1 1 calc R . .
H4B H 0.4881 0.3513 0.7521 0.184 Uiso 1 1 calc R . .
N5 N 0.5049(4) 0.2336(4) 0.7185(2) 0.0620(14) Uani 1 1 d . . .
H5 H 0.5500 0.1942 0.7200 0.074 Uiso 1 1 calc R . .
C5 C 0.4316(6) 0.1957(6) 0.7538(3) 0.086(2) Uani 1 1 d . . .
H5A H 0.4401 0.2078 0.7969 0.103 Uiso 1 1 calc R . .
H5B H 0.4310 0.1331 0.7483 0.103 Uiso 1 1 calc R . .
C6 C 0.3458(5) 0.2326(4) 0.7334(3) 0.0624(17) Uani 1 1 d . . .
H6A H 0.2974 0.2010 0.7527 0.075 Uiso 1 1 calc R . .
H6B H 0.3419 0.2929 0.7462 0.075 Uiso 1 1 calc R . .
N4 N 0.3361(3) 0.2276(3) 0.6663(2) 0.0475(11) Uani 1 1 d . . .
H4 H 0.3026 0.2734 0.6535 0.057 Uiso 1 1 calc R . .
C7 C 0.2936(4) 0.1454(4) 0.6447(3) 0.0625(17) Uani 1 1 d . . .
H7A H 0.2717 0.1534 0.6033 0.075 Uiso 1 1 calc R . .
H7B H 0.2433 0.1315 0.6707 0.075 Uiso 1 1 calc R . .
C8 C 0.3591(5) 0.0714(4) 0.6458(4) 0.075(2) Uani 1 1 d . . .
H8A H 0.3701 0.0544 0.6878 0.090 Uiso 1 1 calc R . .
H8B H 0.3341 0.0218 0.6245 0.090 Uiso 1 1 calc R . .
N3 N 0.4441(4) 0.0966(3) 0.6165(3) 0.0625(15) Uani 1 1 d . . .
H3 H 0.4900 0.0684 0.6351 0.075 Uiso 1 1 calc R . .
C9 C 0.4453(6) 0.0782(5) 0.5513(4) 0.082(2) Uani 1 1 d . . .
H9A H 0.4131 0.0246 0.5435 0.099 Uiso 1 1 calc R . .
H9B H 0.5062 0.0699 0.5380 0.099 Uiso 1 1 calc R . .
C10 C 0.4040(5) 0.1506(5) 0.5151(3) 0.0644(18) Uani 1 1 d . . .
N2 N 0.4145(3) 0.2280(3) 0.5405(2) 0.0489(12) Uani 1 1 d . . .
C11 C 0.3618(6) 0.1417(7) 0.4587(4) 0.088(3) Uani 1 1 d . . .
H11 H 0.3570 0.0873 0.4403 0.106 Uiso 1 1 calc R . .
C12 C 0.3279(5) 0.2132(8) 0.4308(3) 0.092(3) Uani 1 1 d . . .
H12 H 0.2982 0.2073 0.3938 0.111 Uiso 1 1 calc R . .
C13 C 0.3368(4) 0.2948(6) 0.4568(3) 0.075(2) Uani 1 1 d . . .
C14 C 0.3828(4) 0.2996(4) 0.5124(3) 0.0511(15) Uani 1 1 d . . .
C15 C 0.4003(4) 0.3809(4) 0.5420(3) 0.0502(15) Uani 1 1 d . . .
C16 C 0.3677(5) 0.4575(5) 0.5142(4) 0.073(2) Uani 1 1 d . . .
C17 C 0.3916(6) 0.5351(6) 0.5422(5) 0.096(3) Uani 1 1 d . . .
H17 H 0.3693 0.5873 0.5273 0.115 Uiso 1 1 calc R . .
C18 C 0.4460(6) 0.5355(4) 0.5900(5) 0.085(3) Uani 1 1 d . . .
H18 H 0.4637 0.5883 0.6069 0.103 Uiso 1 1 calc R . .
C19 C 0.3178(6) 0.4501(9) 0.4580(5) 0.107(4) Uani 1 1 d . . .
H19 H 0.2951 0.5002 0.4399 0.128 Uiso 1 1 calc R . .
C20 C 0.3036(6) 0.3734(9) 0.4315(4) 0.103(3) Uani 1 1 d . . .
H20 H 0.2709 0.3712 0.3955 0.123 Uiso 1 1 calc R . .
Cl1 Cl 0.33517(11) 0.50913(10) 0.78712(7) 0.0585(5) Uani 1 1 d . . .
O11 O 0.3245(5) 0.4643(5) 0.7296(3) 0.116(2) Uani 1 1 d . . .
O12 O 0.3144(9) 0.4518(9) 0.8311(4) 0.219(6) Uani 1 1 d . . .
O13 O 0.4096(10) 0.5437(11) 0.7838(7) 0.353(13) Uani 1 1 d . . .
O14 O 0.2618(9) 0.5610(8) 0.7927(4) 0.223(7) Uani 1 1 d . . .
Cl2 Cl 0.12324(12) 0.31045(12) 0.57458(8) 0.0721(5) Uani 1 1 d . . .
O21 O 0.1994(5) 0.3380(5) 0.6050(4) 0.120(2) Uani 1 1 d . . .
O22A O 0.1390(19) 0.316(5) 0.5183(10) 0.38(4) Uani 0.50 1 d P . .
O22B O 0.1488(19) 0.2466(9) 0.5292(8) 0.146(10) Uani 0.50 1 d P . .
O23A O 0.0989(18) 0.2440(9) 0.6126(15) 0.186(14) Uani 0.50 1 d P . .
O23B O 0.0494(15) 0.261(2) 0.5986(14) 0.172(12) Uani 0.50 1 d P . .
O24A O 0.0567(7) 0.3744(9) 0.5950(7) 0.091(4) Uani 0.50 1 d P . .
O24B O 0.0904(19) 0.3721(11) 0.5378(15) 0.208(15) Uani 0.50 1 d P . .
H101 H 0.616(6) 0.230(6) 0.572(3) 0.10(3) Uiso 1 1 d D . .
H102 H 0.605(5) 0.283(3) 0.613(3) 0.05(2) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N2 Ni O1 94.8(2) . . ?
N2 Ni N4 94.1(2) . . ?
O1 Ni N4 170.7(2) . . ?
N2 Ni N5 174.6(2) . . ?
O1 Ni N5 87.9(2) . . ?
N4 Ni N5 83.0(2) . . ?
N2 Ni N3 78.6(2) . . ?
O1 Ni N3 96.6(2) . . ?
N4 Ni N3 82.53(19) . . ?
N5 Ni N3 96.3(2) . . ?
N2 Ni N1 75.39(18) . . ?
O1 Ni N1 87.22(18) . . ?
N4 Ni N1 97.64(16) . . ?
N5 Ni N1 109.6(2) . . ?
N3 Ni N1 154.0(2) . . ?
Ni O1 H101 133(8) . . ?
Ni O1 H102 99(6) . . ?
H101 O1 H102 113(9) . . ?
C1 N1 C15 117.8(5) . . ?
C1 N1 Ni 134.5(4) . . ?
C15 N1 Ni 107.4(4) . . ?
N1 C1 C18 120.6(7) . . ?
N1 C1 C2 120.5(6) . . ?
C18 C1 C2 118.9(7) . . ?
N6 C2 C1 115.4(6) . . ?
N6 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N6 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 N6 C3 113.8(7) . . ?
C2 N6 H6 114(4) . . ?
C3 N6 H6 105(4) . . ?
N6 C3 C4 112.5(7) . . ?
N6 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N6 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N5 C4 C3 116.3(9) . . ?
N5 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
N5 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C4 N5 C5 106.7(7) . . ?
C4 N5 Ni 124.6(5) . . ?
C5 N5 Ni 106.0(4) . . ?
C4 N5 H5 106.1 . . ?
C5 N5 H5 106.1 . . ?
Ni N5 H5 106.1 . . ?
N5 C5 C6 110.2(6) . . ?
N5 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N5 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 111.4(5) . . ?
N4 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 N4 C7 113.7(5) . . ?
C6 N4 Ni 109.0(4) . . ?
C7 N4 Ni 108.0(4) . . ?
C6 N4 H4 108.7 . . ?
C7 N4 H4 108.7 . . ?
Ni N4 H4 108.7 . . ?
N4 C7 C8 110.7(6) . . ?
N4 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C7 111.1(5) . . ?
N3 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 N3 C8 112.6(6) . . ?
C9 N3 Ni 106.7(4) . . ?
C8 N3 Ni 108.5(4) . . ?
C9 N3 H3 109.7 . . ?
C8 N3 H3 109.7 . . ?
Ni N3 H3 109.7 . . ?
N3 C9 C10 111.6(5) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 121.0(8) . . ?
N2 C10 C9 113.3(6) . . ?
C11 C10 C9 125.6(7) . . ?
C10 N2 C14 119.9(5) . . ?
C10 N2 Ni 119.5(4) . . ?
C14 N2 Ni 119.9(4) . . ?
C12 C11 C10 119.3(8) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 116.9(8) . . ?
C12 C13 C20 125.3(8) . . ?
C14 C13 C20 117.8(9) . . ?
N2 C14 C13 121.9(7) . . ?
N2 C14 C15 116.1(5) . . ?
C13 C14 C15 122.0(6) . . ?
N1 C15 C16 123.8(6) . . ?
N1 C15 C14 118.2(5) . . ?
C16 C15 C14 117.9(6) . . ?
C17 C16 C15 115.8(7) . . ?
C17 C16 C19 125.3(8) . . ?
C15 C16 C19 118.7(8) . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C1 120.8(8) . . ?
C17 C18 H18 119.6 . . ?
C1 C18 H18 119.6 . . ?
C20 C19 C16 121.6(8) . . ?
C20 C19 H19 119.2 . . ?
C16 C19 H19 119.2 . . ?
C19 C20 C13 121.9(8) . . ?
C19 C20 H20 119.1 . . ?
C13 C20 H20 119.1 . . ?
O13 Cl1 O12 122.3(12) . . ?
O13 Cl1 O14 118.9(11) . . ?
O12 Cl1 O14 97.5(8) . . ?
O13 Cl1 O11 104.7(6) . . ?
O12 Cl1 O11 106.6(7) . . ?
O14 Cl1 O11 105.4(5) . . ?
O22A Cl2 O24B 55(3) . . ?
O22A Cl2 O21 107.0(14) . . ?
O24B Cl2 O21 112.1(9) . . ?
O22A Cl2 O23A 134(3) . . ?
O24B Cl2 O23A 142.8(18) . . ?
O21 Cl2 O23A 99.1(15) . . ?
O22A Cl2 O23B 123(2) . . ?
O24B Cl2 O23B 108.0(18) . . ?
O21 Cl2 O23B 128.2(14) . . ?
O23A Cl2 O23B 34.8(16) . . ?
O22A Cl2 O22B 48(3) . . ?
O24B Cl2 O22B 99.6(18) . . ?
O21 Cl2 O22B 108.4(11) . . ?
O23A Cl2 O22B 88.9(12) . . ?
O23B Cl2 O22B 95.5(14) . . ?
O22A Cl2 O24A 112(3) . . ?
O24B Cl2 O24A 57.2(16) . . ?
O21 Cl2 O24A 102.2(6) . . ?
O23A Cl2 O24A 97.6(11) . . ?
O23B Cl2 O24A 73.8(12) . . ?
O22B Cl2 O24A 147.3(12) . . ?
O22B O22A O24B 134(3) . . ?
O22B O22A Cl2 75(3) . . ?
O24B O22A Cl2 65.8(16) . . ?
O22A O22B Cl2 57.0(14) . . ?
O23B O23A Cl2 78(3) . . ?
O23A O23B Cl2 67(2) . . ?
O23A O23B O24A 105(3) . . ?
Cl2 O23B O24A 53.8(10) . . ?
O24B O24A Cl2 56.3(9) . . ?
O24B O24A O23B 92.2(15) . . ?
Cl2 O24A O23B 52.4(8) . . ?
O22A O24B Cl2 59.0(19) . . ?
O22A O24B O24A 125(3) . . ?
Cl2 O24B O24A 66.4(12) . . ?
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
Ni N2 2.008(5) . ?
Ni O1 2.071(5) . ?
Ni N4 2.081(5) . ?
Ni N5 2.122(5) . ?
Ni N3 2.175(5) . ?
Ni N1 2.333(4) . ?
O1 H101 0.73(5) . ?
O1 H102 0.74(5) . ?
N1 C1 1.329(8) . ?
N1 C15 1.355(8) . ?
C1 C18 1.418(11) . ?
C1 C2 1.482(10) . ?
C2 N6 1.449(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N6 C3 1.472(10) . ?
N6 H6 0.91(7) . ?
C3 C4 1.512(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N5 1.437(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 C5 1.467(10) . ?
N5 H5 0.9100 . ?
C5 C6 1.479(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.476(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N4 C7 1.493(8) . ?
N4 H4 0.9100 . ?
C7 C8 1.505(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.483(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N3 C9 1.455(9) . ?
N3 H3 0.9100 . ?
C9 C10 1.501(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.323(8) . ?
C10 C11 1.394(11) . ?
N2 C14 1.348(8) . ?
C11 C12 1.356(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(9) . ?
C13 C20 1.419(14) . ?
C14 C15 1.433(9) . ?
C15 C16 1.414(8) . ?
C16 C17 1.387(13) . ?
C16 C19 1.444(14) . ?
C17 C18 1.328(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.332(15) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
Cl1 O13 1.242(9) . ?
Cl1 O12 1.341(9) . ?
Cl1 O14 1.366(9) . ?
Cl1 O11 1.444(6) . ?
Cl2 O22A 1.26(2) . ?
Cl2 O24B 1.337(13) . ?
Cl2 O21 1.390(6) . ?
Cl2 O23A 1.368(19) . ?
Cl2 O23B 1.45(2) . ?
Cl2 O22B 1.449(16) . ?
Cl2 O24A 1.473(13) . ?
O22A O22B 1.11(7) . ?
O22A O24B 1.20(5) . ?
O23A O23B 0.84(4) . ?
O23B O24A 1.75(3) . ?
O24A O24B 1.35(4) . ?
