#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056298.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_7056298
loop_
_publ_author_name
'Androš Dubraja, Lidija'
'Molcanov, Kresimir'
'Žilić, Dijana'
'Kojic-Prodic, Biserka'
'Wenger, Emmanuel'
_publ_section_title
;
 Multifunctionality and size of the chloranilate ligand define the
 topology of transition metal coordination polymers
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6785
_journal_page_last               6794
_journal_paper_doi               10.1039/C7NJ01058C
_journal_volume                  41
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H30 Cl4 Mn2 N6 O4'
_chemical_formula_sum            'C36 H30 Cl4 Mn2 N6 O4'
_chemical_formula_weight         862.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-16T16:25:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.483(4)
_cell_angle_beta                 100.810(3)
_cell_angle_gamma                92.223(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2556(3)
_cell_length_b                   14.8268(6)
_cell_length_c                   16.1754(6)
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8189
_cell_measurement_theta_min      3.005
_cell_measurement_wavelength     1.54179
_cell_volume                     2014.82(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0501834
_diffrn_orient_matrix_UB_12      0.0382112
_diffrn_orient_matrix_UB_13      0.1044032
_diffrn_orient_matrix_UB_21      0.0527214
_diffrn_orient_matrix_UB_22      -0.099385
_diffrn_orient_matrix_UB_23      -0.0072909
_diffrn_orient_matrix_UB_31      0.1543327
_diffrn_orient_matrix_UB_32      0.0361451
_diffrn_orient_matrix_UB_33      -0.0063098
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19576
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         75.993
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    7.908
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.69703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+0.0988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                7193
_reflns_number_total             8305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01058c2.cif
_cod_data_source_block           mnpy_16k
_cod_database_code               7056298
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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_calc_flag
NI1A Mn 0.55225(3) -0.00417(2) 0.25052(2) 0.04169(8) Uani 1 d
Cl2A Cl 0.39192(5) 0.01798(4) 0.12432(3) 0.04732(11) Uani 1 d
Cl1A Cl 0.83092(6) -0.04839(6) 0.53912(4) 0.0753(2) Uani 1 d
O1A O 0.38816(14) 0.01279(11) 0.33902(9) 0.0492(3) Uani 1 d
O2A O 0.66260(15) -0.02778(12) 0.37345(9) 0.0522(3) Uani 1 d
C1A C 0.43291(19) 0.00849(13) 0.41515(11) 0.0386(3) Uani 1 d
C2A C 0.59297(19) -0.01584(13) 0.43509(11) 0.0390(3) Uani 1 d
C3A C 0.6506(2) -0.02262(15) 0.51845(12) 0.0433(4) Uani 1 d
N1A N 0.75885(17) -0.02559(13) 0.19317(11) 0.0481(4) Uani 1 d
C4A C 0.7524(2) -0.03197(17) 0.10798(14) 0.0516(4) Uani 1 d
H4A H 0.6616 -0.0289 0.0734 0.062 Uiso 1 calc
C5A C 0.8743(2) -0.0429(2) 0.06897(16) 0.0617(6) Uani 1 d
H5A H 0.8653 -0.0481 0.0091 0.074 Uiso 1 calc
C6A C 1.0086(2) -0.0457(2) 0.11995(18) 0.0658(6) Uani 1 d
H6A H 1.0926 -0.0522 0.0954 0.079 Uiso 1 calc
C7A C 1.0179(2) -0.0389(2) 0.20791(18) 0.0647(6) Uani 1 d
H7A H 1.1081 -0.0404 0.2439 0.078 Uiso 1 calc
C8A C 0.8904(2) -0.02969(19) 0.24159(14) 0.0577(5) Uani 1 d
H8A H 0.8964 -0.0262 0.3007 0.069 Uiso 1 calc
N2A N 0.4927(2) -0.17098(14) 0.19085(13) 0.0547(4) Uani 1 d
C9A C 0.3577(3) -0.2117(2) 0.1437(2) 0.0819(8) Uani 1 d
H9A H 0.2852 -0.1718 0.1369 0.098 Uiso 1 calc
C10A C 0.3210(5) -0.3127(3) 0.1039(3) 0.1187(15) Uani 1 d
H10A H 0.225 -0.3393 0.0717 0.142 Uiso 1 calc
C11A C 0.4255(6) -0.3716(3) 0.1123(4) 0.1198(16) Uani 1 d
H11A H 0.4028 -0.4391 0.0853 0.144 Uiso 1 calc
C12A C 0.5632(5) -0.3312(2) 0.1603(4) 0.1094(14) Uani 1 d
H12A H 0.6372 -0.3702 0.1672 0.131 Uiso 1 calc
C13A C 0.5922(3) -0.2308(2) 0.1989(3) 0.0778(8) Uani 1 d
H13A H 0.6872 -0.2035 0.2327 0.093 Uiso 1 calc
N3A N 0.6445(2) 0.15795(15) 0.33147(13) 0.0605(5) Uani 1 d
C14A C 0.5869(4) 0.2265(2) 0.3068(2) 0.0814(8) Uani 1 d
H14A H 0.511 0.2077 0.2551 0.098 Uiso 1 calc
C15A C 0.6337(6) 0.3248(3) 0.3540(3) 0.1176(15) Uani 1 d
H15A H 0.5894 0.3708 0.3344 0.141 Uiso 1 calc
C16A C 0.7442(6) 0.3533(3) 0.4287(3) 0.1243(19) Uani 1 d
H16A H 0.777 0.4192 0.4613 0.149 Uiso 1 calc
C17A C 0.8071(5) 0.2846(3) 0.4557(2) 0.1134(16) Uani 1 d
H17A H 0.8836 0.3026 0.5071 0.136 Uiso 1 calc
C18A C 0.7549(4) 0.1870(3) 0.4052(2) 0.0875(9) Uani 1 d
H18A H 0.7985 0.14 0.4234 0.105 Uiso 1 calc
NI1B Mn -0.02674(4) -0.52385(2) 0.24307(2) 0.04806(9) Uani 1 d
Cl2B Cl -0.13033(6) -0.43518(4) 0.37060(4) 0.06342(14) Uani 1 d
Cl1B Cl 0.14506(8) -0.69793(4) -0.05751(4) 0.07278(17) Uani 1 d
O1B O -0.08635(19) -0.43511(11) 0.15944(10) 0.0567(3) Uani 1 d
O2B O 0.0494(2) -0.59353(11) 0.11455(10) 0.0596(4) Uani 1 d
C1B C -0.0483(2) -0.46052(14) 0.08479(13) 0.0452(4) Uani 1 d
C2B C 0.0293(2) -0.55371(14) 0.05798(13) 0.0453(4) Uani 1 d
C3B C 0.0698(2) -0.58869(14) -0.02552(13) 0.0476(4) Uani 1 d
N1B N 0.0802(2) -0.63950(12) 0.28428(12) 0.0519(4) Uani 1 d
C4B C 0.0971(3) -0.63487(18) 0.36986(17) 0.0636(6) Uani 1 d
H4B H 0.0639 -0.5829 0.412 0.076 Uiso 1 calc
C5B C 0.1616(4) -0.7037(2) 0.3983(2) 0.0832(8) Uani 1 d
H5B H 0.1735 -0.6972 0.4586 0.1 Uiso 1 calc
C6B C 0.2078(4) -0.7818(2) 0.3366(2) 0.0851(9) Uani 1 d
H6B H 0.2504 -0.8296 0.3541 0.102 Uiso 1 calc
C7B C 0.1902(4) -0.7880(2) 0.2489(2) 0.0749(7) Uani 1 d
H7B H 0.2202 -0.8405 0.2056 0.09 Uiso 1 calc
C8B C 0.1276(3) -0.71594(17) 0.22514(16) 0.0596(5) Uani 1 d
H8B H 0.1178 -0.7205 0.1654 0.072 Uiso 1 calc
N2B N -0.2476(2) -0.62431(14) 0.16697(13) 0.0614(5) Uani 1 d
C9B C -0.3752(3) -0.5861(2) 0.1695(2) 0.0750(7) Uani 1 d
H9B H -0.3717 -0.5194 0.2015 0.09 Uiso 1 calc
C10B C -0.5118(4) -0.6392(2) 0.1278(2) 0.0890(9) Uani 1 d
H10B H -0.5978 -0.6088 0.131 0.107 Uiso 1 calc
C11B C -0.5185(4) -0.7381(2) 0.0812(2) 0.0871(9) Uani 1 d
H11B H -0.6094 -0.7762 0.0531 0.105 Uiso 1 calc
C12B C -0.3905(4) -0.7789(2) 0.0769(2) 0.0879(9) Uani 1 d
H12B H -0.3923 -0.8455 0.0449 0.106 Uiso 1 calc
C13B C -0.2575(3) -0.72089(19) 0.1204(2) 0.0762(7) Uani 1 d
H13B H -0.1705 -0.7501 0.1174 0.091 Uiso 1 calc
N3B N 0.1975(2) -0.42166(15) 0.30150(15) 0.0641(5) Uani 1 d
C14B C 0.1949(4) -0.3271(2) 0.3162(2) 0.0836(8) Uani 1 d
H14B H 0.1048 -0.3053 0.3007 0.1 Uiso 1 calc
C15B C 0.3206(6) -0.2604(3) 0.3533(3) 0.1126(14) Uani 1 d
H15B H 0.3147 -0.195 0.3629 0.135 Uiso 1 calc
C16B C 0.4531(5) -0.2915(3) 0.3756(3) 0.1200(17) Uani 1 d
H16B H 0.539 -0.2476 0.4008 0.144 Uiso 1 calc
C17B C 0.4586(4) -0.3871(3) 0.3608(3) 0.1126(14) Uani 1 d
H17B H 0.5482 -0.4101 0.3751 0.135 Uiso 1 calc
C18B C 0.3284(3) -0.4499(2) 0.3240(2) 0.0834(8) Uani 1 d
H18B H 0.3327 -0.5154 0.3144 0.1 Uiso 1 calc
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
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
O2A NI1A O1A 72.73(5) . .
O2A NI1A N1A 91.89(5) . .
O1A NI1A N1A 164.57(6) . .
O2A NI1A N2A 83.89(7) . .
O1A NI1A N2A 90.54(6) . .
N1A NI1A N2A 88.88(6) . .
O2A NI1A N3A 85.52(7) . .
O1A NI1A N3A 89.14(6) . .
N1A NI1A N3A 88.52(7) . .
N2A NI1A N3A 169.01(8) . .
O2A NI1A Cl2A 170.02(4) . .
O1A NI1A Cl2A 97.63(4) . .
N1A NI1A Cl2A 97.79(4) . .
N2A NI1A Cl2A 93.82(5) . .
N3A NI1A Cl2A 97.11(6) . .
C1A O1A NI1A 117.03(11) . .
C2A O2A NI1A 117.93(12) . .
O1A C1A C3A 125.32(16) . 2_656
O1A C1A C2A 116.07(14) . .
C3A C1A C2A 118.60(15) 2_656 .
O2A C2A C3A 124.58(16) . .
O2A C2A C1A 115.97(15) . .
C3A C2A C1A 119.45(14) . .
C2A C3A C1A 121.94(16) . 2_656
C2A C3A Cl1A 118.24(13) . .
C1A C3A Cl1A 119.81(14) 2_656 .
C8A N1A C4A 117.46(17) . .
C8A N1A NI1A 122.94(13) . .
C4A N1A NI1A 119.57(13) . .
N1A C4A C5A 122.9(2) . .
N1A C4A H4A 118.5 . .
C5A C4A H4A 118.5 . .
C6A C5A C4A 118.8(2) . .
C6A C5A H5A 120.6 . .
C4A C5A H5A 120.6 . .
C5A C6A C7A 119.2(2) . .
C5A C6A H6A 120.4 . .
C7A C6A H6A 120.4 . .
C6A C7A C8A 118.5(2) . .
C6A C7A H7A 120.7 . .
C8A C7A H7A 120.7 . .
N1A C8A C7A 123.1(2) . .
N1A C8A H8A 118.5 . .
C7A C8A H8A 118.5 . .
C13A N2A C9A 116.8(2) . .
C13A N2A NI1A 121.98(18) . .
C9A N2A NI1A 121.14(19) . .
N2A C9A C10A 122.0(3) . .
N2A C9A H9A 119 . .
C10A C9A H9A 119 . .
C11A C10A C9A 119.6(4) . .
C11A C10A H10A 120.2 . .
C9A C10A H10A 120.2 . .
C12A C11A C10A 119.0(3) . .
C12A C11A H11A 120.5 . .
C10A C11A H11A 120.5 . .
C11A C12A C13A 118.6(4) . .
C11A C12A H12A 120.7 . .
C13A C12A H12A 120.7 . .
N2A C13A C12A 123.9(3) . .
N2A C13A H13A 118.1 . .
C12A C13A H13A 118.1 . .
C14A N3A C18A 117.0(3) . .
C14A N3A NI1A 120.38(18) . .
C18A N3A NI1A 122.6(2) . .
N3A C14A C15A 123.2(4) . .
N3A C14A H14A 118.4 . .
C15A C14A H14A 118.4 . .
C16A C15A C14A 119.2(5) . .
C16A C15A H15A 120.4 . .
C14A C15A H15A 120.4 . .
C15A C16A C17A 119.2(3) . .
C15A C16A H16A 120.4 . .
C17A C16A H16A 120.4 . .
C16A C17A C18A 118.6(4) . .
C16A C17A H17A 120.7 . .
C18A C17A H17A 120.7 . .
N3A C18A C17A 122.7(4) . .
N3A C18A H18A 118.6 . .
C17A C18A H18A 118.6 . .
O2B NI1B O1B 72.78(5) . .
O2B NI1B N1B 85.25(6) . .
O1B NI1B N1B 157.75(6) . .
O2B NI1B N2B 85.75(7) . .
O1B NI1B N2B 88.72(7) . .
N1B NI1B N2B 93.22(7) . .
O2B NI1B N3B 88.13(7) . .
O1B NI1B N3B 85.41(7) . .
N1B NI1B N3B 90.49(8) . .
N2B NI1B N3B 172.55(7) . .
O2B NI1B Cl2B 171.44(5) . .
O1B NI1B Cl2B 98.92(4) . .
N1B NI1B Cl2B 103.15(5) . .
N2B NI1B Cl2B 92.07(5) . .
N3B NI1B Cl2B 93.38(5) . .
C1B O1B NI1B 117.37(13) . .
C2B O2B NI1B 117.72(13) . .
O1B C1B C3B 125.39(18) . 2_545
O1B C1B C2B 116.14(17) . .
C3B C1B C2B 118.47(17) 2_545 .
O2B C2B C3B 124.53(19) . .
O2B C2B C1B 115.92(17) . .
C3B C2B C1B 119.54(17) . .
C2B C3B C1B 121.93(18) . 2_545
C2B C3B Cl1B 118.69(15) . .
C1B C3B Cl1B 119.36(15) 2_545 .
C4B N1B C8B 117.0(2) . .
C4B N1B NI1B 120.74(15) . .
C8B N1B NI1B 122.25(15) . .
N1B C4B C5B 122.9(2) . .
N1B C4B H4B 118.6 . .
C5B C4B H4B 118.6 . .
C6B C5B C4B 119.2(3) . .
C6B C5B H5B 120.4 . .
C4B C5B H5B 120.4 . .
C7B C6B C5B 118.6(3) . .
C7B C6B H6B 120.7 . .
C5B C6B H6B 120.7 . .
C6B C7B C8B 119.4(2) . .
C6B C7B H7B 120.3 . .
C8B C7B H7B 120.3 . .
N1B C8B C7B 122.8(2) . .
N1B C8B H8B 118.6 . .
C7B C8B H8B 118.6 . .
C9B N2B C13B 116.1(2) . .
C9B N2B NI1B 119.44(17) . .
C13B N2B NI1B 124.4(2) . .
N2B C9B C10B 124.1(3) . .
N2B C9B H9B 118 . .
C10B C9B H9B 118 . .
C9B C10B C11B 118.5(3) . .
C9B C10B H10B 120.7 . .
C11B C10B H10B 120.7 . .
C12B C11B C10B 118.8(3) . .
C12B C11B H11B 120.6 . .
C10B C11B H11B 120.6 . .
C11B C12B C13B 119.4(3) . .
C11B C12B H12B 120.3 . .
C13B C12B H12B 120.3 . .
N2B C13B C12B 123.1(3) . .
N2B C13B H13B 118.5 . .
C12B C13B H13B 118.5 . .
C18B N3B C14B 116.8(3) . .
C18B N3B NI1B 124.87(19) . .
C14B N3B NI1B 118.3(2) . .
N3B C14B C15B 122.7(4) . .
N3B C14B H14B 118.7 . .
C15B C14B H14B 118.7 . .
C16B C15B C14B 119.2(4) . .
C16B C15B H15B 120.4 . .
C14B C15B H15B 120.4 . .
C17B C16B C15B 119.2(4) . .
C17B C16B H16B 120.4 . .
C15B C16B H16B 120.4 . .
C16B C17B C18B 118.6(4) . .
C16B C17B H17B 120.7 . .
C18B C17B H17B 120.7 . .
N3B C18B C17B 123.6(3) . .
N3B C18B H18B 118.2 . .
C17B C18B H18B 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
NI1A O2A 2.2125(13) .
NI1A O1A 2.2362(12) .
NI1A N1A 2.2616(15) .
NI1A N2A 2.3018(19) .
NI1A N3A 2.310(2) .
NI1A Cl2A 2.4227(5) .
Cl1A C3A 1.7255(19) .
O1A C1A 1.249(2) .
O2A C2A 1.250(2) .
C1A C3A 1.398(2) 2_656
C1A C2A 1.542(2) .
C2A C3A 1.395(2) .
C3A C1A 1.398(2) 2_656
N1A C8A 1.335(3) .
N1A C4A 1.336(3) .
C4A C5A 1.380(3) .
C4A H4A 0.93 .
C5A C6A 1.369(3) .
C5A H5A 0.93 .
C6A C7A 1.375(4) .
C6A H6A 0.93 .
C7A C8A 1.381(3) .
C7A H7A 0.93 .
C8A H8A 0.93 .
N2A C13A 1.324(3) .
N2A C9A 1.325(3) .
C9A C10A 1.394(5) .
C9A H9A 0.93 .
C10A C11A 1.350(7) .
C10A H10A 0.93 .
C11A C12A 1.348(7) .
C11A H11A 0.93 .
C12A C13A 1.380(5) .
C12A H12A 0.93 .
C13A H13A 0.93 .
N3A C14A 1.317(4) .
N3A C18A 1.335(4) .
C14A C15A 1.381(4) .
C14A H14A 0.93 .
C15A C16A 1.346(7) .
C15A H15A 0.93 .
C16A C17A 1.358(7) .
C16A H16A 0.93 .
C17A C18A 1.388(5) .
C17A H17A 0.93 .
C18A H18A 0.93 .
NI1B O2B 2.2178(15) .
NI1B O1B 2.2239(15) .
NI1B N1B 2.2550(18) .
NI1B N2B 2.322(2) .
NI1B N3B 2.338(2) .
NI1B Cl2B 2.3993(6) .
Cl1B C3B 1.728(2) .
O1B C1B 1.249(2) .
O2B C2B 1.249(2) .
C1B C3B 1.394(3) 2_545
C1B C2B 1.539(3) .
C2B C3B 1.388(3) .
C3B C1B 1.394(3) 2_545
N1B C4B 1.339(3) .
N1B C8B 1.340(3) .
C4B C5B 1.378(4) .
C4B H4B 0.93 .
C5B C6B 1.367(4) .
C5B H5B 0.93 .
C6B C7B 1.366(4) .
C6B H6B 0.93 .
C7B C8B 1.375(3) .
C7B H7B 0.93 .
C8B H8B 0.93 .
N2B C9B 1.330(4) .
N2B C13B 1.342(3) .
C9B C10B 1.373(4) .
C9B H9B 0.93 .
C10B C11B 1.374(5) .
C10B H10B 0.93 .
C11B C12B 1.353(5) .
C11B H11B 0.93 .
C12B C13B 1.379(4) .
C12B H12B 0.93 .
C13B H13B 0.93 .
N3B C18B 1.326(4) .
N3B C14B 1.336(4) .
C14B C15B 1.380(5) .
C14B H14B 0.93 .
C15B C16B 1.359(7) .
C15B H15B 0.93 .
C16B C17B 1.354(6) .
C16B H16B 0.93 .
C17B C18B 1.383(5) .
C17B H17B 0.93 .
C18B H18B 0.93 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
NI1A O1A C1A C3A 176.36(15) . 2_656
NI1A O1A C1A C2A -4.5(2) . .
NI1A O2A C2A C3A -176.23(15) . .
NI1A O2A C2A C1A 3.4(2) . .
O1A C1A C2A O2A 0.8(3) . .
C3A C1A C2A O2A 179.97(18) 2_656 .
O1A C1A C2A C3A -179.55(18) . .
C3A C1A C2A C3A -0.3(3) 2_656 .
O2A C2A C3A C1A -179.99(19) . 2_656
C1A C2A C3A C1A 0.4(3) . 2_656
O2A C2A C3A Cl1A 0.5(3) . .
C1A C2A C3A Cl1A -179.16(13) . .
C8A N1A C4A C5A 0.3(4) . .
NI1A N1A C4A C5A 178.51(19) . .
N1A C4A C5A C6A -1.1(4) . .
C4A C5A C6A C7A 0.8(4) . .
C5A C6A C7A C8A 0.2(4) . .
C4A N1A C8A C7A 0.8(4) . .
NI1A N1A C8A C7A -177.3(2) . .
C6A C7A C8A N1A -1.1(4) . .
C13A N2A C9A C10A -0.2(5) . .
NI1A N2A C9A C10A 177.4(3) . .
N2A C9A C10A C11A -0.7(7) . .
C9A C10A C11A C12A 0.9(8) . .
C10A C11A C12A C13A -0.1(7) . .
C9A N2A C13A C12A 1.0(5) . .
NI1A N2A C13A C12A -176.5(3) . .
C11A C12A C13A N2A -0.9(6) . .
C18A N3A C14A C15A -1.0(5) . .
NI1A N3A C14A C15A 177.8(3) . .
N3A C14A C15A C16A 0.5(6) . .
C14A C15A C16A C17A 0.1(7) . .
C15A C16A C17A C18A 0.0(6) . .
C14A N3A C18A C17A 1.1(5) . .
NI1A N3A C18A C17A -177.7(3) . .
C16A C17A C18A N3A -0.6(6) . .
NI1B O1B C1B C3B -176.83(16) . 2_545
NI1B O1B C1B C2B 2.8(2) . .
NI1B O2B C2B C3B -179.59(16) . .
NI1B O2B C2B C1B -0.6(2) . .
O1B C1B C2B O2B -1.5(3) . .
C3B C1B C2B O2B 178.15(19) 2_545 .
O1B C1B C2B C3B 177.56(18) . .
C3B C1B C2B C3B -2.8(3) 2_545 .
O2B C2B C3B C1B -178.1(2) . 2_545
C1B C2B C3B C1B 2.9(3) . 2_545
O2B C2B C3B Cl1B 3.4(3) . .
C1B C2B C3B Cl1B -175.57(14) . .
C8B N1B C4B C5B 0.8(4) . .
NI1B N1B C4B C5B 179.9(2) . .
N1B C4B C5B C6B -1.5(5) . .
C4B C5B C6B C7B 0.9(5) . .
C5B C6B C7B C8B 0.3(5) . .
C4B N1B C8B C7B 0.5(4) . .
NI1B N1B C8B C7B -178.6(2) . .
C6B C7B C8B N1B -1.1(5) . .
C13B N2B C9B C10B -0.2(5) . .
NI1B N2B C9B C10B -179.2(3) . .
N2B C9B C10B C11B 0.7(6) . .
C9B C10B C11B C12B -1.1(6) . .
C10B C11B C12B C13B 1.1(6) . .
C9B N2B C13B C12B 0.2(5) . .
NI1B N2B C13B C12B 179.1(2) . .
C11B C12B C13B N2B -0.6(5) . .
C18B N3B C14B C15B -0.4(5) . .
NI1B N3B C14B C15B 177.8(3) . .
N3B C14B C15B C16B 0.4(6) . .
C14B C15B C16B C17B 0.1(7) . .
C15B C16B C17B C18B -0.5(7) . .
C14B N3B C18B C17B -0.1(5) . .
NI1B N3B C18B C17B -178.1(3) . .
C16B C17B C18B N3B 0.5(6) . .
