#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/63/2016358.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016358
loop_
_publ_author_name
'Habibi, Mohammad Hossein'
'Montazerozohori, Morteza'
'Barati, Kazem'
'Harrington, Ross W.'
'Clegg, William'
_publ_section_title
;Bis[N,N'-(2-chlorobenzylidene)ethylenediamine-κ²N,N']copper(I)
 dichloridocuprate(I) acetonitrile solvate
;
_journal_coeditor_code           SK3174
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m592
_journal_page_last               m594
_journal_paper_doi               10.1107/S0108270107054960
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C16 H14 Cl2 N2)2] [Cu Cl2] , C2 H3 N'
_chemical_formula_moiety         'C32 H28 Cl4 Cu N4 + , Cl2 Cu - , C2 H3 N'
_chemical_formula_sum            'C34 H31 Cl6 Cu2 N5'
_chemical_formula_weight         849.42
_chemical_name_systematic
;
Bis[N,N'-(2-chlorobenzylidene)ethylenediamine-κ²N,N']copper(I)
dichloridocuprate(I) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.896(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.845(5)
_cell_length_b                   16.965(10)
_cell_length_c                   26.915(15)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      3.7
_cell_volume                     3548(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005) and local programs'
_computing_structure_refinement  'SHELXTL (Bruker, 2005)'
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8462
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1592
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30485
_diffrn_reflns_theta_full        31.93
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         30485
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0359P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                15283
_reflns_number_total             30485
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016358
_cod_database_fobs_code          2016358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.27850(5) 0.24353(3) 0.624256(15) 0.01994(11) Uani d . 1 B .
Cu Cu2 0.24837(6) 0.25659(3) 0.320108(17) 0.03667(14) Uani d . 1 . .
Cl Cl1 0.54531(12) -0.06468(6) 0.68760(4) 0.0346(3) Uani d . 1 . .
Cl Cl2 0.17607(15) 0.55829(6) 0.68610(5) 0.0560(4) Uani d . 1 . .
Cl Cl3 0.42641(13) 0.54910(6) 0.55917(4) 0.0389(3) Uani d . 1 . .
Cl Cl4 0.15693(12) -0.06374(6) 0.56177(3) 0.0285(2) Uani d . 1 . .
Cl Cl5 0.15291(12) 0.24529(6) 0.38838(3) 0.0353(2) Uani d . 1 A .
Cl Cl6 0.3896(19) 0.2678(2) 0.2565(2) 0.0429(19) Uani d P 0.55(2) A 1
Cl Cl6A 0.3021(17) 0.2747(3) 0.24772(18) 0.0314(16) Uani d P 0.45(2) A 2
N N1 0.4113(4) 0.17874(18) 0.67975(11) 0.0312(8) Uani d . 1 . .
N N2 0.2138(4) 0.31162(17) 0.68051(11) 0.0237(7) Uani d . 1 . .
N N3 0.3661(3) 0.30304(17) 0.56702(11) 0.0200(7) Uani d . 1 . .
N N4 0.1356(3) 0.18205(17) 0.56960(10) 0.0195(7) Uani d . 1 . .
N N5 0.7040(4) 0.2583(2) 0.48590(14) 0.0431(9) Uani d . 1 . .
C C1 0.5758(4) -0.0059(2) 0.63605(14) 0.0208(9) Uani d . 1 B .
C C2 0.6331(4) -0.0427(2) 0.59556(14) 0.0226(9) Uani d . 1 . .
H H2A 0.6550 -0.0978 0.5965 0.027 Uiso calc R 1 . .
C C3 0.6584(4) 0.0003(2) 0.55406(14) 0.0266(10) Uani d . 1 . .
H H3A 0.6958 -0.0247 0.5259 0.032 Uiso calc R 1 . .
C C4 0.6282(4) 0.0818(2) 0.55377(14) 0.0256(9) Uani d . 1 . .
H H4A 0.6448 0.1124 0.5253 0.031 Uiso calc R 1 . .
C C5 0.5743(4) 0.1175(2) 0.59511(13) 0.0205(9) Uani d . 1 B .
H H5A 0.5564 0.1729 0.5946 0.025 Uiso calc R 1 . .
C C6 0.5454(4) 0.0751(2) 0.63731(13) 0.0171(8) Uani d . 1 . .
C C7 0.4939(5) 0.1137(2) 0.68146(14) 0.0302(10) Uani d . 1 B .
H H7A 0.5235 0.0891 0.7132 0.036 Uiso calc R 1 . .
C C8 0.4227(15) 0.2261(6) 0.7287(3) 0.017(3) Uani d PU 0.485(14) B 1
H H8A 0.5132 0.2669 0.7298 0.021 Uiso calc PR 0.485(14) B 1
H H8B 0.4510 0.1908 0.7580 0.021 Uiso calc PR 0.485(14) B 1
C C8A 0.3345(15) 0.1978(6) 0.7264(3) 0.020(3) Uani d PU 0.515(14) B 2
H H8AA 0.4101 0.1792 0.7567 0.024 Uiso calc PR 0.515(14) B 2
H H8AB 0.2200 0.1729 0.7255 0.024 Uiso calc PR 0.515(14) B 2
C C9 0.2456(15) 0.2646(6) 0.7296(3) 0.021(3) Uani d PU 0.485(14) B 1
H H9A 0.1554 0.2241 0.7308 0.025 Uiso calc PR 0.485(14) B 1
H H9B 0.2472 0.2999 0.7590 0.025 Uiso calc PR 0.485(14) B 1
C C9A 0.3195(14) 0.2863(5) 0.7264(3) 0.020(2) Uani d PU 0.515(14) B 2
H H9AA 0.2665 0.3037 0.7559 0.024 Uiso calc PR 0.515(14) B 2
H H9AB 0.4353 0.3103 0.7286 0.024 Uiso calc PR 0.515(14) B 2
C C10 0.1506(4) 0.3805(2) 0.68212(14) 0.0279(10) Uani d . 1 B .
H H10A 0.1546 0.4052 0.7139 0.033 Uiso calc R 1 . .
C C11 0.0711(4) 0.4240(2) 0.63727(15) 0.0238(9) Uani d . 1 . .
C C12 -0.0142(4) 0.3837(2) 0.59701(15) 0.0262(10) Uani d . 1 B .
H H12A -0.0178 0.3277 0.5976 0.031 Uiso calc R 1 . .
C C13 -0.0948(5) 0.4237(3) 0.55571(16) 0.0357(11) Uani d . 1 . .
H H13A -0.1538 0.3956 0.5280 0.043 Uiso calc R 1 B .
C C14 -0.0889(5) 0.5055(3) 0.55494(18) 0.0458(13) Uani d . 1 B .
H H14A -0.1425 0.5331 0.5263 0.055 Uiso calc R 1 . .
C C15 -0.0085(5) 0.5463(3) 0.5942(2) 0.0458(13) Uani d . 1 . .
H H15A -0.0070 0.6023 0.5937 0.055 Uiso calc R 1 B .
C C16 0.0720(5) 0.5052(2) 0.63543(16) 0.0329(11) Uani d . 1 B .
C C17 0.5256(4) 0.4950(2) 0.60984(15) 0.0250(9) Uani d . 1 B .
C C18 0.6097(5) 0.5350(2) 0.65003(17) 0.0325(11) Uani d . 1 . .
H H18A 0.6123 0.5909 0.6500 0.039 Uiso calc R 1 . .
C C19 0.6905(5) 0.4936(2) 0.69041(16) 0.0342(11) Uani d . 1 . .
H H19A 0.7506 0.5208 0.7183 0.041 Uiso calc R 1 . .
C C20 0.6839(4) 0.4117(2) 0.69030(14) 0.0256(9) Uani d . 1 . .
H H20A 0.7381 0.3830 0.7184 0.031 Uiso calc R 1 . .
C C21 0.5994(4) 0.3725(2) 0.64982(13) 0.0207(9) Uani d . 1 B .
H H21A 0.5982 0.3165 0.6498 0.025 Uiso calc R 1 . .
C C22 0.5159(4) 0.4126(2) 0.60896(14) 0.0193(9) Uani d . 1 . .
C C23 0.4375(4) 0.3703(2) 0.56447(14) 0.0248(9) Uani d . 1 B .
H H23A 0.4396 0.3936 0.5325 0.030 Uiso calc R 1 . .
C C24 0.3069(4) 0.2628(2) 0.51925(12) 0.0235(9) Uani d . 1 B .
H H24A 0.3920 0.2224 0.5127 0.028 Uiso calc R 1 . .
H H24B 0.2966 0.3015 0.4914 0.028 Uiso calc R 1 . .
C C25 0.1333(4) 0.2241(2) 0.52152(12) 0.0266(10) Uani d . 1 B .
H H25A 0.0418 0.2647 0.5182 0.032 Uiso calc R 1 . .
H H25B 0.1077 0.1864 0.4934 0.032 Uiso calc R 1 . .
C C26 0.0824(4) 0.1117(2) 0.56783(13) 0.0203(9) Uani d . 1 B .
H H26A 0.0503 0.0882 0.5359 0.024 Uiso calc R 1 . .
C C27 0.0679(4) 0.0644(2) 0.61281(13) 0.0179(8) Uani d . 1 . .
C C28 0.0179(4) 0.0987(2) 0.65588(13) 0.0184(9) Uani d . 1 B .
H H28A -0.0019 0.1540 0.6565 0.022 Uiso calc R 1 . .
C C29 -0.0034(4) 0.0539(2) 0.69757(13) 0.0224(9) Uani d . 1 . .
H H29A -0.0386 0.0784 0.7262 0.027 Uiso calc R 1 B .
C C30 0.0263(4) -0.0265(2) 0.69768(13) 0.0213(9) Uani d . 1 B .
H H30A 0.0139 -0.0570 0.7266 0.026 Uiso calc R 1 . .
C C31 0.0731(4) -0.0616(2) 0.65649(13) 0.0206(9) Uani d . 1 . .
H H31A 0.0927 -0.1169 0.6565 0.025 Uiso calc R 1 B .
C C32 0.0928(4) -0.0171(2) 0.61401(13) 0.0168(8) Uani d . 1 B .
C C33 0.6915(4) 0.2562(2) 0.44344(19) 0.0338(10) Uani d . 1 . .
C C34 0.6791(4) 0.2547(2) 0.38894(14) 0.0401(10) Uani d . 1 . .
H H34A 0.6162 0.3014 0.3749 0.060 Uiso calc R 1 . .
H H34B 0.6178 0.2071 0.3760 0.060 Uiso calc R 1 . .
H H34C 0.7950 0.2548 0.3792 0.060 Uiso calc R 1 . .
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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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_publ_flag
N1 Cu1 N2 85.09(12) y
N1 Cu1 N3 129.33(12) ?
N1 Cu1 N4 115.87(13) y
N2 Cu1 N3 115.33(12) y
N2 Cu1 N4 132.11(11) ?
N3 Cu1 N4 85.18(12) y
Cl5 Cu2 Cl6 170.5(4) y
Cl5 Cu2 Cl6A 170.3(4) ?
Cu1 N1 C7 134.7(3) ?
Cu1 N1 C8 108.2(3) ?
Cu1 N1 C8A 106.0(3) ?
C7 N1 C8 116.8(4) ?
C7 N1 C8A 114.6(4) ?
Cu1 N2 C9 108.7(4) y
Cu1 N2 C9A 107.1(4) ?
Cu1 N2 C10 133.5(3) y
C9 N2 C10 117.8(4) ?
C9A N2 C10 114.9(4) ?
Cu1 N3 C23 132.8(3) ?
Cu1 N3 C24 109.4(2) ?
C23 N3 C24 117.1(3) ?
Cu1 N4 C25 109.2(2) ?
Cu1 N4 C26 131.7(2) ?
C25 N4 C26 117.3(3) ?
Cl1 C1 C2 117.5(3) ?
Cl1 C1 C6 119.9(3) ?
C2 C1 C6 122.6(3) ?
C1 C2 H2A 120.0 ?
C1 C2 C3 120.0(3) ?
H2A C2 C3 120.0 ?
C2 C3 H3A 120.5 ?
C2 C3 C4 119.1(4) ?
H3A C3 C4 120.5 ?
C3 C4 H4A 120.1 ?
C3 C4 C5 119.8(4) ?
H4A C4 C5 120.1 ?
C4 C5 H5A 118.9 ?
C4 C5 C6 122.2(3) ?
H5A C5 C6 118.9 ?
C1 C6 C5 116.2(3) ?
C1 C6 C7 121.9(3) ?
C5 C6 C7 121.8(3) ?
N1 C7 C6 123.6(3) ?
N1 C7 H7A 118.2 ?
C6 C7 H7A 118.2 ?
N1 C8 H8A 110.4 ?
N1 C8 H8B 110.4 ?
N1 C8 C9 106.8(8) ?
H8A C8 H8B 108.6 ?
H8A C8 C9 110.4 ?
H8B C8 C9 110.4 ?
N1 C8A H8AA 110.8 ?
N1 C8A H8AB 110.8 ?
N1 C8A C9A 104.8(9) ?
H8AA C8A H8AB 108.9 ?
H8AA C8A C9A 110.8 ?
H8AB C8A C9A 110.8 ?
N2 C9 C8 104.3(7) ?
N2 C9 H9A 110.9 ?
N2 C9 H9B 110.9 ?
C8 C9 H9A 110.9 ?
C8 C9 H9B 110.9 ?
H9A C9 H9B 108.9 ?
N2 C9A C8A 109.3(8) ?
N2 C9A H9AA 109.8 ?
N2 C9A H9AB 109.8 ?
C8A C9A H9AA 109.8 ?
C8A C9A H9AB 109.8 ?
H9AA C9A H9AB 108.3 ?
N2 C10 H10A 118.2 ?
N2 C10 C11 123.6(4) ?
H10A C10 C11 118.2 ?
C10 C11 C12 120.0(4) ?
C10 C11 C16 121.7(4) ?
C12 C11 C16 118.2(4) ?
C11 C12 H12A 119.7 ?
C11 C12 C13 120.6(4) ?
H12A C12 C13 119.7 ?
C12 C13 H13A 120.3 ?
C12 C13 C14 119.4(4) ?
H13A C13 C14 120.3 ?
C13 C14 H14A 119.5 ?
C13 C14 C15 121.0(4) ?
H14A C14 C15 119.5 ?
C14 C15 H15A 120.6 ?
C14 C15 C16 118.9(4) ?
H15A C15 C16 120.6 ?
Cl2 C16 C11 119.5(3) ?
Cl2 C16 C15 118.6(4) ?
C11 C16 C15 121.8(4) ?
Cl3 C17 C18 118.3(3) ?
Cl3 C17 C22 119.8(3) ?
C18 C17 C22 121.9(4) ?
C17 C18 H18A 120.2 ?
C17 C18 C19 119.5(4) ?
H18A C18 C19 120.2 ?
C18 C19 H19A 120.1 ?
C18 C19 C20 119.7(4) ?
H19A C19 C20 120.1 ?
C19 C20 H20A 119.9 ?
C19 C20 C21 120.2(4) ?
H20A C20 C21 119.9 ?
C20 C21 H21A 119.4 ?
C20 C21 C22 121.3(4) ?
H21A C21 C22 119.4 ?
C17 C22 C21 117.4(4) ?
C17 C22 C23 121.4(4) ?
C21 C22 C23 120.8(3) ?
N3 C23 C22 122.3(3) ?
N3 C23 H23A 118.9 ?
C22 C23 H23A 118.9 ?
N3 C24 H24A 109.7 ?
N3 C24 H24B 109.7 ?
N3 C24 C25 110.0(3) ?
H24A C24 H24B 108.2 ?
H24A C24 C25 109.7 ?
H24B C24 C25 109.7 ?
N4 C25 C24 109.9(3) ?
N4 C25 H25A 109.7 ?
N4 C25 H25B 109.7 ?
C24 C25 H25A 109.7 ?
C24 C25 H25B 109.7 ?
H25A C25 H25B 108.2 ?
N4 C26 H26A 118.4 ?
N4 C26 C27 123.2(3) ?
H26A C26 C27 118.4 ?
C26 C27 C28 121.1(3) ?
C26 C27 C32 122.2(3) ?
C28 C27 C32 116.6(3) ?
C27 C28 H28A 119.3 ?
C27 C28 C29 121.4(3) ?
H28A C28 C29 119.3 ?
C28 C29 H29A 119.9 ?
C28 C29 C30 120.3(3) ?
H29A C29 C30 119.9 ?
C29 C30 H30A 120.1 ?
C29 C30 C31 119.8(3) ?
H30A C30 C31 120.1 ?
C30 C31 H31A 119.8 ?
C30 C31 C32 120.3(3) ?
H31A C31 C32 119.8 ?
Cl4 C32 C27 119.0(3) ?
Cl4 C32 C31 119.3(3) ?
C27 C32 C31 121.6(3) ?
N5 C33 C34 178.6(5) ?
C33 C34 H34A 109.5 ?
C33 C34 H34B 109.5 ?
C33 C34 H34C 109.5 ?
H34A C34 H34B 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 2.024(3) y
Cu1 N2 2.024(3) y
Cu1 N3 2.039(3) y
Cu1 N4 2.014(3) y
Cu2 Cl5 2.0862(14) y
Cu2 Cl6 2.171(5) y
Cu2 Cl6A 2.072(4) ?
Cl1 C1 1.752(4) ?
Cl2 C16 1.741(4) ?
Cl3 C17 1.737(4) ?
Cl4 C32 1.747(3) ?
N1 C7 1.277(4) y
N1 C8 1.535(8) y
N1 C8A 1.502(8) y
N2 C9 1.534(8) y
N2 C9A 1.456(9) ?
N2 C10 1.272(4) ?
N3 C23 1.278(4) ?
N3 C24 1.473(4) ?
N4 C25 1.475(4) ?
N4 C26 1.264(4) ?
N5 C33 1.134(5) ?
C1 C2 1.384(5) ?
C1 C6 1.397(5) ?
C2 H2A 0.950 ?
C2 C3 1.371(5) ?
C3 H3A 0.950 ?
C3 C4 1.402(5) ?
C4 H4A 0.950 ?
C4 C5 1.384(5) ?
C5 H5A 0.950 ?
C5 C6 1.389(4) ?
C6 C7 1.461(5) ?
C7 H7A 0.950 ?
C8 H8A 0.990 ?
C8 H8B 0.990 ?
C8 C9 1.539(16) ?
C8A H8AA 0.990 ?
C8A H8AB 0.990 ?
C8A C9A 1.505(14) ?
C9 H9A 0.990 ?
C9 H9B 0.990 ?
C9A H9AA 0.990 ?
C9A H9AB 0.990 ?
C10 H10A 0.950 ?
C10 C11 1.478(5) ?
C11 C12 1.375(5) ?
C11 C16 1.378(5) ?
C12 H12A 0.950 ?
C12 C13 1.380(5) ?
C13 H13A 0.950 ?
C13 C14 1.388(5) ?
C14 H14A 0.950 ?
C14 C15 1.346(6) ?
C15 H15A 0.950 ?
C15 C16 1.387(6) ?
C17 C18 1.367(5) ?
C17 C22 1.399(5) ?
C18 H18A 0.950 ?
C18 C19 1.373(5) ?
C19 H19A 0.950 ?
C19 C20 1.390(5) ?
C20 H20A 0.950 ?
C20 C21 1.368(5) ?
C21 H21A 0.950 ?
C21 C22 1.380(5) ?
C22 C23 1.457(5) ?
C23 H23A 0.950 ?
C24 H24A 0.990 ?
C24 H24B 0.990 ?
C24 C25 1.521(4) ?
C25 H25A 0.990 ?
C25 H25B 0.990 ?
C26 H26A 0.950 ?
C26 C27 1.470(4) ?
C27 C28 1.401(4) ?
C27 C32 1.395(5) ?
C28 H28A 0.950 ?
C28 C29 1.385(4) ?
C29 H29A 0.950 ?
C29 C30 1.384(5) ?
C30 H30A 0.950 ?
C30 C31 1.353(4) ?
C31 H31A 0.950 ?
C31 C32 1.397(5) ?
C33 C34 1.457(5) ?
C34 H34A 0.980 ?
C34 H34B 0.980 ?
C34 H34C 0.980 ?
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
N2 Cu1 N1 C7 173.7(4)
N2 Cu1 N1 C8 -12.8(5)
N2 Cu1 N1 C8A 20.7(5)
N3 Cu1 N1 C7 -67.3(4)
N3 Cu1 N1 C8 106.2(5)
N3 Cu1 N1 C8A 139.7(5)
N4 Cu1 N1 C7 38.8(4)
N4 Cu1 N1 C8 -147.7(5)
N4 Cu1 N1 C8A -114.3(5)
N1 Cu1 N2 C9 -18.2(5)
N1 Cu1 N2 C9A 10.1(5)
N1 Cu1 N2 C10 164.5(4)
N3 Cu1 N2 C9 -149.7(5)
N3 Cu1 N2 C9A -121.4(5)
N3 Cu1 N2 C10 32.9(4)
N4 Cu1 N2 C9 102.6(5)
N4 Cu1 N2 C9A 131.0(5)
N4 Cu1 N2 C10 -74.7(4)
N1 Cu1 N3 C23 -80.8(4)
N1 Cu1 N3 C24 110.1(2)
N2 Cu1 N3 C23 24.6(4)
N2 Cu1 N3 C24 -144.5(2)
N4 Cu1 N3 C23 159.4(3)
N4 Cu1 N3 C24 -9.7(2)
N1 Cu1 N4 C25 -146.6(2)
N1 Cu1 N4 C26 17.4(4)
N2 Cu1 N4 C25 105.4(2)
N2 Cu1 N4 C26 -90.7(3)
N3 Cu1 N4 C25 -14.8(2)
N3 Cu1 N4 C26 149.2(3)
Cl1 C1 C2 C3 179.6(3)
C6 C1 C2 C3 -1.5(5)
C1 C2 C3 C4 1.1(5)
C2 C3 C4 C5 0.2(5)
C3 C4 C5 C6 -1.2(5)
C4 C5 C6 C1 0.8(5)
C4 C5 C6 C7 177.9(3)
Cl1 C1 C6 C5 179.4(3)
Cl1 C1 C6 C7 2.2(5)
C2 C1 C6 C5 0.6(5)
C2 C1 C6 C7 -176.6(3)
Cu1 N1 C7 C6 14.4(6)
C8 N1 C7 C6 -158.7(6)
C8A N1 C7 C6 165.8(6)
C1 C6 C7 N1 -155.8(4)
C5 C6 C7 N1 27.2(6)
Cu1 N1 C8 C9 41.2(10)
C7 N1 C8 C9 -143.9(7)
Cu1 N1 C8A C9A -46.2(10)
C7 N1 C8A C9A 154.6(7)
Cu1 N2 C9 C8 44.6(10)
C9A N2 C9 C8 -46.6(12)
C10 N2 C9 C8 -137.6(7)
N1 C8 C9 N2 -55.7(11)
Cu1 N2 C9A C8A -39.7(11)
C10 N2 C9A C8A 160.5(8)
N1 C8A C9A N2 58.0(12)
Cu1 N2 C10 C11 13.9(6)
C9 N2 C10 C11 -163.3(6)
C9A N2 C10 C11 166.7(6)
N2 C10 C11 C12 32.2(5)
N2 C10 C11 C16 -151.3(4)
C10 C11 C12 C13 177.4(3)
C16 C11 C12 C13 0.8(5)
C11 C12 C13 C14 0.1(6)
C12 C13 C14 C15 -1.2(6)
C13 C14 C15 C16 1.3(6)
C10 C11 C16 Cl2 2.5(5)
C10 C11 C16 C15 -177.3(3)
C12 C11 C16 Cl2 179.1(3)
C12 C11 C16 C15 -0.7(6)
C14 C15 C16 Cl2 179.9(3)
C14 C15 C16 C11 -0.3(6)
Cl3 C17 C18 C19 -179.5(3)
C22 C17 C18 C19 1.4(6)
C17 C18 C19 C20 -0.9(5)
C18 C19 C20 C21 1.0(5)
C19 C20 C21 C22 -1.6(5)
C20 C21 C22 C17 2.0(5)
C20 C21 C22 C23 175.3(3)
Cl3 C17 C22 C21 179.0(3)
Cl3 C17 C22 C23 5.7(5)
C18 C17 C22 C21 -1.9(5)
C18 C17 C22 C23 -175.2(3)
Cu1 N3 C23 C22 17.5(5)
C24 N3 C23 C22 -174.1(3)
C17 C22 C23 N3 -151.8(3)
C21 C22 C23 N3 35.1(5)
Cu1 N3 C24 C25 31.7(3)
C23 N3 C24 C25 -139.3(3)
Cu1 N4 C25 C24 36.0(3)
C26 N4 C25 C24 -130.6(3)
N3 C24 C25 N4 -45.2(4)
Cu1 N4 C26 C27 20.8(5)
C25 N4 C26 C27 -176.3(3)
N4 C26 C27 C28 36.1(5)
N4 C26 C27 C32 -147.7(3)
C26 C27 C28 C29 177.1(3)
C32 C27 C28 C29 0.8(5)
C27 C28 C29 C30 0.6(5)
C28 C29 C30 C31 -1.3(5)
C29 C30 C31 C32 0.5(5)
C26 C27 C32 Cl4 4.2(4)
C26 C27 C32 C31 -177.9(3)
C28 C27 C32 Cl4 -179.5(3)
C28 C27 C32 C31 -1.6(5)
C30 C31 C32 Cl4 178.9(3)
C30 C31 C32 C27 1.0(5)
