#------------------------------------------------------------------------------
#$Date: 2022-02-22 01:52:52 +0200 (Tue, 22 Feb 2022) $
#$Revision: 273074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709587.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_7709587
loop_
_publ_author_name
'Monroe, Jeffrey C.'
'Carvajal, M.Angels'
'Landee, Christopher P.'
'Deumal, Mercè'
'Turnbull, Mark M.'
'Wikaira, Jan L.'
'Dawe, Louise N.'
_publ_section_title
;
 Approaching the isotropic spin-ladder regime: Structure and magnetism of
 all-pyrazine-bridged copper(II)-based antiferromagnetic ladders
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04219J
_journal_year                    2022
_chemical_formula_sum            'C16 H14 Cl4 Cu N5 O10'
_chemical_formula_weight         641.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-28 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.288(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3908(5)
_cell_length_b                   6.83271(13)
_cell_length_c                   16.4846(3)
_cell_measurement_reflns_used    10061
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6050
_cell_measurement_theta_min      4.1800
_cell_volume                     2377.75(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.846
_diffrn_reflns_theta_min         4.188
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+9.6681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4233
_reflns_number_total             4963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04219j2.cif
_cod_data_source_block           jcmxra
_cod_original_cell_volume        2377.77(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709587
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13222(2) -0.00384(6) 0.40769(3) 0.01089(16) Uani 1 1 d . . . . .
Cl13 Cl 0.25923(7) 0.3124(2) 0.63449(9) 0.0572(4) Uani 1 1 d . . . . .
Cl23 Cl 0.27316(7) -0.3042(2) 0.26218(10) 0.0573(4) Uani 1 1 d . . . . .
O24 O 0.19867(12) -0.0249(4) 0.34058(16) 0.0191(5) Uani 1 1 d . . . . .
O14 O 0.19548(12) 0.0021(4) 0.52719(16) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.12943(12) 0.2928(4) 0.40401(16) 0.0115(5) Uani 1 1 d . . . . .
N1 N 0.05336(14) -0.0023(4) 0.46236(18) 0.0118(5) Uani 1 1 d . . . . .
N2 N 0.12817(12) -0.3020(4) 0.40434(16) 0.0120(5) Uani 1 1 d . . . . .
C25 C 0.2826(2) 0.1976(7) 0.3871(3) 0.0343(10) Uani 1 1 d . . . . .
H25 H 0.257420 0.278615 0.413598 0.041 Uiso 1 1 calc R U . . .
C14 C 0.25312(18) -0.0305(6) 0.5513(2) 0.0211(8) Uani 1 1 d . . . . .
C4 C 0.12816(16) -0.4032(5) 0.3346(2) 0.0143(6) Uani 1 1 d . . . . .
H4 H 0.127847 -0.336026 0.285474 0.017 Uiso 1 1 calc R U . . .
C6 C 0.12914(15) 0.3940(5) 0.4737(2) 0.0132(6) Uani 1 1 d . . . . .
H6 H 0.129493 0.326915 0.522826 0.016 Uiso 1 1 calc R U . . .
C24 C 0.25616(18) 0.0267(6) 0.3466(2) 0.0213(8) Uani 1 1 d . . . . .
C5 C 0.12860(16) 0.3939(5) 0.3345(2) 0.0144(6) Uani 1 1 d . . . . .
H5 H 0.128317 0.327105 0.285262 0.017 Uiso 1 1 calc R U . . .
C15 C 0.2858(2) -0.2005(7) 0.5289(3) 0.0358(10) Uani 1 1 d . . . . .
H15 H 0.263687 -0.293589 0.494406 0.043 Uiso 1 1 calc R U . . .
C3 C 0.12832(15) -0.4035(5) 0.4737(2) 0.0133(6) Uani 1 1 d . . . . .
H3 H 0.127874 -0.336849 0.522747 0.016 Uiso 1 1 calc R U . . .
C23 C 0.2995(2) -0.0899(7) 0.3101(3) 0.0328(10) Uani 1 1 d . . . . .
C13 C 0.2930(2) 0.1015(7) 0.6035(3) 0.0307(9) Uani 1 1 d . . . . .
C2 C -0.00464(17) -0.0036(5) 0.4176(2) 0.0142(7) Uani 1 1 d . . . . .
H2 H -0.009226 -0.006004 0.360582 0.017 Uiso 1 1 calc R U . . .
C1 C 0.05799(17) 0.0015(5) 0.5446(2) 0.0140(7) Uani 1 1 d . . . . .
H1 H 0.097880 0.002747 0.576862 0.017 Uiso 1 1 calc R U . . .
C26 C 0.3444(2) 0.2444(9) 0.3876(5) 0.0611(17) Uani 1 1 d . . . . .
H26 H 0.360738 0.358247 0.413773 0.073 Uiso 1 1 calc R U . . .
N11 N 0.38188(19) -0.0988(9) 0.6070(3) 0.0602(14) Uani 1 1 d . . . . .
H11 H 0.421282 -0.121333 0.624585 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3552(2) 0.0658(9) 0.6299(4) 0.0471(13) Uani 1 1 d . . . . .
H12 H 0.379450 0.155264 0.664048 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3480(2) -0.2281(10) 0.5571(4) 0.0566(15) Uani 1 1 d . . . . .
H16 H 0.367849 -0.339797 0.541388 0.068 Uiso 1 1 calc R U . . .
N21 N 0.3823(2) 0.1290(9) 0.3508(4) 0.0688(17) Uani 1 1 d . . . . .
H21 H 0.421134 0.162557 0.351465 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3610(2) -0.0356(10) 0.3136(4) 0.0533(16) Uani 1 1 d . . . . .
H22 H 0.388455 -0.114666 0.289743 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.06737(4) -0.00585(11) 0.17738(5) 0.0147(2) Uani 1 1 d . . . . .
O1 O 0.05773(13) -0.0076(4) 0.26259(16) 0.0217(6) Uani 1 1 d . . . . .
O2 O 0.10419(14) -0.1747(4) 0.16216(16) 0.0253(6) Uani 1 1 d . . . . .
O3 O 0.10133(15) 0.1683(4) 0.16241(16) 0.0266(6) Uani 1 1 d . . . . .
O4 O 0.00778(15) -0.0099(5) 0.1237(2) 0.0395(8) Uani 1 1 d . . . . .
Cl2 Cl 0.49941(13) -0.0673(9) 0.8095(3) 0.0968(17) Uani 0.517(4) 1 d . . P A 1
O5 O 0.5000(3) -0.134(2) 0.7295(4) 0.083(4) Uani 0.517(4) 1 d . . P A 1
O6 O 0.5012(4) -0.201(3) 0.8649(6) 0.086(5) Uani 0.517(4) 1 d . . P A 1
O7 O 0.5537(4) -0.019(2) 0.8337(12) 0.140(7) Uani 0.517(4) 1 d . . P A 1
O8 O 0.4436(4) -0.022(2) 0.8157(12) 0.146(8) Uani 0.517(4) 1 d . . P A 1
Cl2A Cl 0.49975(14) -0.2078(11) 0.9474(3) 0.123(3) Uani 0.483(4) 1 d . . P A 2
O5A O 0.4980(3) -0.3119(16) 1.0338(6) 0.066(3) Uani 0.483(4) 1 d . . P A 2
O6A O 0.5009(8) -0.342(3) 0.8653(13) 0.122(6) Uani 0.483(4) 1 d . U P A 2
O7A O 0.5536(5) -0.124(2) 0.9597(10) 0.100(4) Uani 0.483(4) 1 d . . P A 2
O8A O 0.4439(5) -0.127(2) 0.9366(9) 0.095(4) Uani 0.483(4) 1 d . . P A 2
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'
Cu Cu -1.9646 0.5888 '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
O24 Cu1 N3 94.46(11) . . ?
O24 Cu1 N1 170.70(11) . . ?
N3 Cu1 N1 89.17(10) . . ?
O24 Cu1 N2 86.69(11) . . ?
N3 Cu1 N2 175.16(11) . . ?
N1 Cu1 N2 89.00(10) . . ?
O24 Cu1 O14 96.34(11) . . ?
N3 Cu1 O14 91.11(10) . . ?
N1 Cu1 O14 92.14(11) . . ?
N2 Cu1 O14 93.43(10) . . ?
C24 O24 Cu1 136.4(3) . . ?
C14 O14 Cu1 135.3(2) . . ?
C5 N3 C6 117.8(3) . . ?
C5 N3 Cu1 122.6(2) . . ?
C6 N3 Cu1 119.6(2) . . ?
C2 N1 C1 117.8(3) . . ?
C2 N1 Cu1 121.1(2) . . ?
C1 N1 Cu1 121.0(2) . . ?
C3 N2 C4 117.7(3) . . ?
C3 N2 Cu1 120.1(2) . . ?
C4 N2 Cu1 122.1(2) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O14 C14 C13 122.7(4) . . ?
O14 C14 C15 123.9(4) . . ?
C13 C14 C15 113.4(4) . . ?
N2 C4 C5 121.2(3) . 1_545 ?
N2 C4 H4 119.4 . . ?
C5 C4 H4 119.4 1_545 . ?
N3 C6 C3 121.1(3) . 1_565 ?
N3 C6 H6 119.4 . . ?
C3 C6 H6 119.4 1_565 . ?
O24 C24 C25 125.1(4) . . ?
O24 C24 C23 120.0(4) . . ?
C25 C24 C23 114.9(4) . . ?
N3 C5 C4 121.0(3) . 1_565 ?
N3 C5 H5 119.5 . . ?
C4 C5 H5 119.5 1_565 . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N2 C3 C6 121.1(3) . 1_545 ?
N2 C3 H3 119.4 . . ?
C6 C3 H3 119.4 1_545 . ?
C22 C23 C24 121.4(5) . . ?
C22 C23 Cl23 119.8(4) . . ?
C24 C23 Cl23 118.9(3) . . ?
C12 C13 C14 122.7(5) . . ?
C12 C13 Cl13 119.5(4) . . ?
C14 C13 Cl13 117.8(3) . . ?
N1 C2 C1 120.7(3) . 3_556 ?
N1 C2 H2 119.7 . . ?
C1 C2 H2 119.7 3_556 . ?
N1 C1 C2 121.5(3) . 3_556 ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 3_556 . ?
N21 C26 C25 121.1(6) . . ?
N21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C16 N11 C12 120.9(4) . . ?
C16 N11 H11 119.5 . . ?
C12 N11 H11 119.5 . . ?
N11 C12 C13 120.0(5) . . ?
N11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N11 C16 C15 121.7(6) . . ?
N11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C22 N21 C26 121.3(5) . . ?
C22 N21 H21 119.3 . . ?
C26 N21 H21 119.3 . . ?
N21 C22 C23 120.6(5) . . ?
N21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
O4 Cl1 O3 109.6(2) . . ?
O4 Cl1 O2 109.55(19) . . ?
O3 Cl1 O2 109.12(18) . . ?
O4 Cl1 O1 110.27(19) . . ?
O3 Cl1 O1 109.13(15) . . ?
O2 Cl1 O1 109.19(15) . . ?
O7 Cl2 O8 141.5(10) . . ?
O7 Cl2 O6 92.4(11) . . ?
O8 Cl2 O6 91.9(11) . . ?
O7 Cl2 O5 104.2(9) . . ?
O8 Cl2 O5 108.1(8) . . ?
O6 Cl2 O5 115.9(9) . . ?
Cl2 O6 O7 42.2(7) . . ?
Cl2 O7 O6 45.4(7) . . ?
O7A Cl2A O8A 128.2(11) . . ?
O7A Cl2A O5A 102.1(8) . . ?
O8A Cl2A O5A 99.0(7) . . ?
O7A Cl2A O6A 104.5(9) . . ?
O8A Cl2A O6A 105.0(9) . . ?
O5A Cl2A O6A 119.5(10) . . ?
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
Cu1 O24 1.942(2) . ?
Cu1 N3 2.028(3) . ?
Cu1 N1 2.037(3) . ?
Cu1 N2 2.040(3) . ?
Cu1 O14 2.203(3) . ?
Cl13 C13 1.727(5) . ?
Cl23 C23 1.716(5) . ?
O24 C24 1.268(5) . ?
O14 C14 1.253(5) . ?
N3 C5 1.336(4) . ?
N3 C6 1.341(4) . ?
N1 C2 1.337(5) . ?
N1 C1 1.343(4) . ?
N2 C3 1.336(4) . ?
N2 C4 1.341(4) . ?
C25 C26 1.359(6) . ?
C25 C24 1.417(6) . ?
C25 H25 0.9300 . ?
C14 C13 1.430(6) . ?
C14 C15 1.434(6) . ?
C4 C5 1.387(5) 1_545 ?
C4 H4 0.9300 . ?
C6 C3 1.384(5) 1_565 ?
C6 H6 0.9300 . ?
C24 C23 1.427(6) . ?
C5 H5 0.9300 . ?
C15 C16 1.351(7) . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C23 C22 1.359(7) . ?
C13 C12 1.353(7) . ?
C2 C1 1.385(5) 3_556 ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C26 N21 1.343(9) . ?
C26 H26 0.9300 . ?
N11 C16 1.338(8) . ?
N11 C12 1.343(9) . ?
N11 H11 0.8600 . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
N21 C22 1.326(9) . ?
N21 H21 0.8600 . ?
C22 H22 0.9300 . ?
Cl1 O4 1.430(3) . ?
Cl1 O3 1.436(3) . ?
Cl1 O2 1.441(3) . ?
Cl1 O1 1.452(3) . ?
Cl2 O7 1.212(10) . ?
Cl2 O8 1.253(9) . ?
Cl2 O6 1.286(17) . ?
Cl2 O5 1.396(9) . ?
O6 O7 1.80(2) . ?
Cl2A O7A 1.273(13) . ?
Cl2A O8A 1.300(11) . ?
Cl2A O5A 1.598(10) . ?
Cl2A O6A 1.64(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 O5 0.86 2.21 2.979(8) 148.4 . yes
N11 H11 O5A 0.86 2.44 2.994(9) 123.1 4 yes
N11 H11 O6A 0.86 2.52 3.034(18) 119.2 2_656 yes
N21 H21 O5 0.86 2.32 3.028(8) 139.5 3_656 yes
N21 H21 O8 0.86 2.59 3.086(13) 117.7 4_565 yes
N21 H21 O5A 0.86 2.35 2.961(9) 127.8 2_656 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O14 C14 C13 130.8(3) . . . . ?
Cu1 O14 C14 C15 -48.5(6) . . . . ?
C3 N2 C4 C5 -0.3(5) . . . 1_545 ?
Cu1 N2 C4 C5 176.7(2) . . . 1_545 ?
C5 N3 C6 C3 -0.3(5) . . . 1_565 ?
Cu1 N3 C6 C3 178.9(2) . . . 1_565 ?
Cu1 O24 C24 C25 -33.1(6) . . . . ?
Cu1 O24 C24 C23 147.7(3) . . . . ?
C26 C25 C24 O24 -177.5(5) . . . . ?
C26 C25 C24 C23 1.8(7) . . . . ?
C6 N3 C5 C4 0.7(5) . . . 1_565 ?
Cu1 N3 C5 C4 -178.5(2) . . . 1_565 ?
O14 C14 C15 C16 -179.7(5) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C4 N2 C3 C6 0.7(5) . . . 1_545 ?
Cu1 N2 C3 C6 -176.4(2) . . . 1_545 ?
O24 C24 C23 C22 178.2(4) . . . . ?
C25 C24 C23 C22 -1.1(6) . . . . ?
O24 C24 C23 Cl23 -2.6(5) . . . . ?
C25 C24 C23 Cl23 178.0(3) . . . . ?
O14 C14 C13 C12 179.5(4) . . . . ?
C15 C14 C13 C12 -1.1(6) . . . . ?
O14 C14 C13 Cl13 0.5(5) . . . . ?
C15 C14 C13 Cl13 179.9(3) . . . . ?
C1 N1 C2 C1 -0.1(5) . . . 3_556 ?
Cu1 N1 C2 C1 -179.7(2) . . . 3_556 ?
C2 N1 C1 C2 0.1(5) . . . 3_556 ?
Cu1 N1 C1 C2 179.7(2) . . . 3_556 ?
C24 C25 C26 N21 -1.0(9) . . . . ?
C16 N11 C12 C13 0.9(9) . . . . ?
C14 C13 C12 N11 0.3(8) . . . . ?
Cl13 C13 C12 N11 179.3(4) . . . . ?
C12 N11 C16 C15 -1.1(10) . . . . ?
C14 C15 C16 N11 0.1(9) . . . . ?
C25 C26 N21 C22 -0.8(11) . . . . ?
C26 N21 C22 C23 1.5(10) . . . . ?
C24 C23 C22 N21 -0.5(8) . . . . ?
Cl23 C23 C22 N21 -179.6(5) . . . . ?
O8 Cl2 O6 O7 -141.7(10) . . . . ?
O5 Cl2 O6 O7 107.1(7) . . . . ?
O8 Cl2 O7 O6 96(2) . . . . ?
O5 Cl2 O7 O6 -117.5(9) . . . . ?
