#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315440.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_4315440
loop_
_publ_author_name
'L. Lemus'
'J. Guerrero'
'J. Costamagna'
'G. Estiu'
'G. Ferraudi'
'A. Graham Lappin'
'A. Oliver'
'B. C. Noll'
_publ_section_title
;
 Unfolding of the
 [Cu2(1,3-bis(9-methyl-1,10-phenanthrolin-2-yl)propane)2]2+ Helicate.
 Coupling of the Chlorocarbon Dehalogenation to the Unfolding Process
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4023
_journal_page_last               4035
_journal_paper_doi               10.1021/ic9018986
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C29 H24 Cl Cu N4, Cl O4'
_chemical_formula_sum            'C29 H24 Cl2 Cu N4 O4'
_chemical_formula_weight         626.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.215(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5674(5)
_cell_length_b                   29.9069(12)
_cell_length_c                   7.3749(3)
_cell_measurement_reflns_used    6158
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.31
_cell_volume                     2755.58(19)
_computing_cell_refinement       'Bruker SAINT v7.56A'
_computing_data_collection       'Bruker APEX-II v2009-1'
_computing_data_reduction        'Bruker SAINT v7.56A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            31127
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrick, 2009'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²+5.9631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                3603
_reflns_number_total             5090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018986_si_002_2.cif
_cod_data_source_block           nd017a
_cod_database_code               4315440
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81031(5) 0.11574(2) 0.77478(9) 0.0413(2) Uani 1 1 d . . .
Cl1 Cl 0.82094(12) 0.10707(5) 1.09235(18) 0.0480(4) Uani 1 1 d . . .
N1 N 0.6726(4) 0.14818(15) 0.7899(6) 0.0427(11) Uani 1 1 d . . .
N2 N 0.8575(3) 0.18021(14) 0.6872(6) 0.0375(10) Uani 1 1 d . . .
N3 N 0.9424(4) 0.07759(14) 0.7810(6) 0.0415(11) Uani 1 1 d . . .
N4 N 0.7560(4) 0.06705(15) 0.5732(6) 0.0430(11) Uani 1 1 d . . .
C1 C 0.5716(5) 0.0815(2) 0.8636(9) 0.0619(17) Uani 1 1 d . . .
H1A H 0.6400 0.0698 0.9207 0.093 Uiso 1 1 calc R . .
H1B H 0.5535 0.0671 0.7451 0.093 Uiso 1 1 calc R . .
H1C H 0.5153 0.0754 0.9424 0.093 Uiso 1 1 calc R . .
C2 C 0.5807(5) 0.1311(2) 0.8370(8) 0.0499(14) Uani 1 1 d . . .
C3 C 0.4951(5) 0.1596(2) 0.8653(8) 0.0581(17) Uani 1 1 d . . .
H3A H 0.4305 0.1472 0.8993 0.070 Uiso 1 1 calc R . .
C4 C 0.5037(5) 0.2045(2) 0.8447(8) 0.0566(16) Uani 1 1 d . . .
H4A H 0.4447 0.2232 0.8628 0.068 Uiso 1 1 calc R . .
C5 C 0.5969(5) 0.2230(2) 0.7978(7) 0.0470(14) Uani 1 1 d . . .
C6 C 0.6821(4) 0.19346(18) 0.7686(6) 0.0399(12) Uani 1 1 d . . .
C7 C 0.6152(5) 0.2701(2) 0.7798(8) 0.0528(16) Uani 1 1 d . . .
H7A H 0.5595 0.2905 0.7987 0.063 Uiso 1 1 calc R . .
C8 C 0.7085(5) 0.2858(2) 0.7374(7) 0.0504(15) Uani 1 1 d . . .
H8A H 0.7184 0.3172 0.7291 0.060 Uiso 1 1 calc R . .
C9 C 0.7941(5) 0.25648(17) 0.7039(7) 0.0417(13) Uani 1 1 d . . .
C10 C 0.7800(4) 0.21048(17) 0.7191(7) 0.0377(12) Uani 1 1 d . . .
C11 C 0.8924(5) 0.27136(18) 0.6564(7) 0.0469(14) Uani 1 1 d . . .
H11A H 0.9058 0.3025 0.6486 0.056 Uiso 1 1 calc R . .
C12 C 0.9678(5) 0.24209(19) 0.6217(8) 0.0488(14) Uani 1 1 d . . .
H12A H 1.0343 0.2525 0.5882 0.059 Uiso 1 1 calc R . .
C13 C 0.9487(4) 0.19541(19) 0.6347(8) 0.0438(13) Uani 1 1 d . . .
C14 C 1.0331(5) 0.1633(2) 0.5949(9) 0.0533(15) Uani 1 1 d . . .
H14A H 1.0701 0.1747 0.4924 0.064 Uiso 1 1 calc R . .
H14B H 0.9999 0.1342 0.5579 0.064 Uiso 1 1 calc R . .
C15 C 1.1164(5) 0.1566(2) 0.7672(9) 0.0582(16) Uani 1 1 d . . .
H15A H 1.1781 0.1394 0.7316 0.070 Uiso 1 1 calc R . .
H15B H 1.1431 0.1862 0.8115 0.070 Uiso 1 1 calc R . .
C16 C 1.0690(5) 0.1318(2) 0.9244(8) 0.0520(15) Uani 1 1 d . . .
H16A H 1.1228 0.1307 1.0329 0.062 Uiso 1 1 calc R . .
H16B H 1.0055 0.1482 0.9580 0.062 Uiso 1 1 calc R . .
C17 C 1.0379(5) 0.08553(19) 0.8668(7) 0.0450(13) Uani 1 1 d . . .
C18 C 1.1155(5) 0.0508(2) 0.8961(7) 0.0480(14) Uani 1 1 d . . .
H18A H 1.1850 0.0572 0.9546 0.058 Uiso 1 1 calc R . .
C19 C 1.0894(5) 0.0084(2) 0.8396(7) 0.0489(14) Uani 1 1 d . . .
H19A H 1.1392 -0.0152 0.8659 0.059 Uiso 1 1 calc R . .
C20 C 0.9898(5) -0.00033(18) 0.7432(7) 0.0432(13) Uani 1 1 d . . .
C21 C 0.9172(5) 0.03569(17) 0.7149(7) 0.0401(12) Uani 1 1 d . . .
C22 C 0.9554(5) -0.04320(18) 0.6763(8) 0.0496(15) Uani 1 1 d . . .
H22A H 1.0018 -0.0681 0.6999 0.060 Uiso 1 1 calc R . .
C23 C 0.8583(5) -0.04960(19) 0.5797(8) 0.0510(15) Uani 1 1 d . . .
H23A H 0.8370 -0.0787 0.5390 0.061 Uiso 1 1 calc R . .
C24 C 0.7883(5) -0.01259(18) 0.5396(8) 0.0463(14) Uani 1 1 d . . .
C25 C 0.8184(5) 0.02993(17) 0.6108(7) 0.0430(13) Uani 1 1 d . . .
C26 C 0.6920(5) -0.0154(2) 0.4274(9) 0.0576(16) Uani 1 1 d . . .
H26A H 0.6661 -0.0437 0.3838 0.069 Uiso 1 1 calc R . .
C27 C 0.6342(5) 0.0228(2) 0.3797(9) 0.0563(16) Uani 1 1 d . . .
H27A H 0.5714 0.0213 0.2958 0.068 Uiso 1 1 calc R . .
C28 C 0.6690(5) 0.06416(19) 0.4561(8) 0.0492(14) Uani 1 1 d . . .
C29 C 0.6082(5) 0.1055(2) 0.4000(9) 0.0567(16) Uani 1 1 d . . .
H29A H 0.6515 0.1318 0.4386 0.085 Uiso 1 1 calc R . .
H29B H 0.5414 0.1062 0.4575 0.085 Uiso 1 1 calc R . .
H29C H 0.5916 0.1058 0.2671 0.085 Uiso 1 1 calc R . .
Cl2 Cl 0.32450(17) 0.14382(10) 0.3232(3) 0.0761(10) Uani 0.825(7) 1 d P A 1
O1 O 0.2159(5) 0.1577(3) 0.3146(9) 0.086(2) Uani 0.825(7) 1 d P A 1
O2 O 0.3523(6) 0.1226(3) 0.4985(9) 0.091(2) Uani 0.825(7) 1 d P A 1
O3 O 0.3343(6) 0.1106(3) 0.1838(10) 0.106(3) Uani 0.825(7) 1 d P A 1
O4 O 0.3953(7) 0.1775(3) 0.2986(18) 0.137(4) Uani 0.825(7) 1 d P A 1
Cl2A Cl 0.2832(19) 0.1824(8) 0.320(3) 0.131(8) Uiso 0.175(7) 1 d PD A 2
O1A O 0.365(3) 0.1981(14) 0.453(5) 0.115(13) Uiso 0.175(7) 1 d PD A 2
O2A O 0.190(4) 0.207(2) 0.252(9) 0.21(3) Uiso 0.175(7) 1 d PD A 2
O3A O 0.338(6) 0.192(3) 0.167(8) 0.21(3) Uiso 0.175(7) 1 d PD A 2
O4A O 0.290(9) 0.147(3) 0.448(12) 0.26(5) Uiso 0.175(7) 1 d PD 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 0.0040 0.0020 '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 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1704 0.1889 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2862 1.4771 '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
N1 Cu1 N3 172.93(18) . . ?
N1 Cu1 N2 81.33(17) . . ?
N3 Cu1 N2 105.26(17) . . ?
N1 Cu1 N4 98.99(18) . . ?
N3 Cu1 N4 80.21(18) . . ?
N2 Cu1 N4 118.80(16) . . ?
N1 Cu1 Cl1 87.36(13) . . ?
N3 Cu1 Cl1 87.54(13) . . ?
N2 Cu1 Cl1 114.44(12) . . ?
N4 Cu1 Cl1 126.74(12) . . ?
C2 N1 C6 119.6(5) . . ?
C2 N1 Cu1 127.2(4) . . ?
C6 N1 Cu1 112.8(4) . . ?
C13 N2 C10 118.4(4) . . ?
C13 N2 Cu1 132.3(4) . . ?
C10 N2 Cu1 108.6(3) . . ?
C17 N3 C21 120.0(5) . . ?
C17 N3 Cu1 128.0(4) . . ?
C21 N3 Cu1 110.6(4) . . ?
C28 N4 C25 119.6(5) . . ?
C28 N4 Cu1 132.7(4) . . ?
C25 N4 Cu1 106.2(4) . . ?
N1 C2 C3 120.2(6) . . ?
N1 C2 C1 119.3(5) . . ?
C3 C2 C1 120.5(6) . . ?
C4 C3 C2 120.7(6) . . ?
C3 C4 C5 120.4(6) . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 C7 124.6(5) . . ?
C6 C5 C7 117.6(6) . . ?
N1 C6 C10 118.3(5) . . ?
N1 C6 C5 121.3(5) . . ?
C10 C6 C5 120.4(5) . . ?
C8 C7 C5 121.5(5) . . ?
C7 C8 C9 121.4(6) . . ?
C10 C9 C11 117.4(5) . . ?
C10 C9 C8 119.2(5) . . ?
C11 C9 C8 123.4(5) . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 C6 117.5(5) . . ?
C9 C10 C6 119.8(5) . . ?
C12 C11 C9 120.4(5) . . ?
C11 C12 C13 120.2(5) . . ?
N2 C13 C12 120.8(5) . . ?
N2 C13 C14 119.6(5) . . ?
C12 C13 C14 119.5(5) . . ?
C13 C14 C15 110.6(5) . . ?
C16 C15 C14 113.0(5) . . ?
C17 C16 C15 110.0(5) . . ?
N3 C17 C18 121.0(5) . . ?
N3 C17 C16 120.2(5) . . ?
C18 C17 C16 118.6(5) . . ?
C19 C18 C17 119.5(6) . . ?
C18 C19 C20 120.2(5) . . ?
C19 C20 C21 117.4(5) . . ?
C19 C20 C22 124.6(5) . . ?
C21 C20 C22 117.9(6) . . ?
N3 C21 C25 117.8(5) . . ?
N3 C21 C20 121.6(5) . . ?
C25 C21 C20 120.5(5) . . ?
C23 C22 C20 122.0(5) . . ?
C22 C23 C24 119.9(5) . . ?
C26 C24 C25 117.1(5) . . ?
C26 C24 C23 123.6(6) . . ?
C25 C24 C23 119.2(6) . . ?
N4 C25 C21 117.8(5) . . ?
N4 C25 C24 122.0(5) . . ?
C21 C25 C24 120.1(5) . . ?
C27 C26 C24 120.0(6) . . ?
C26 C27 C28 119.6(6) . . ?
N4 C28 C27 121.2(5) . . ?
N4 C28 C29 119.4(5) . . ?
C27 C28 C29 119.3(6) . . ?
O4 Cl2 O1 114.5(6) . . ?
O4 Cl2 O3 107.8(6) . . ?
O1 Cl2 O3 108.9(4) . . ?
O4 Cl2 O2 110.1(6) . . ?
O1 Cl2 O2 107.8(4) . . ?
O3 Cl2 O2 107.6(5) . . ?
O3A Cl2A O2A 94(4) . . ?
O3A Cl2A O1A 96(4) . . ?
O2A Cl2A O1A 125(4) . . ?
O3A Cl2A O4A 133(6) . . ?
O2A Cl2A O4A 127(6) . . ?
O1A Cl2A O4A 79(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C8 C7 H7A 119.2 . . ?
C5 C7 H7A 119.2 . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C12 C11 H11A 119.8 . . ?
C9 C11 H11A 119.8 . . ?
C11 C12 H12A 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C23 C22 H22A 119.0 . . ?
C20 C22 H22A 119.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C24 C26 H26A 120.0 . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 N1 1.998(5) . ?
Cu1 N3 2.011(4) . ?
Cu1 N2 2.138(4) . ?
Cu1 N4 2.139(5) . ?
Cu1 Cl1 2.3457(15) . ?
N1 C2 1.342(7) . ?
N1 C6 1.370(7) . ?
N2 C13 1.329(7) . ?
N2 C10 1.369(6) . ?
N3 C17 1.316(7) . ?
N3 C21 1.369(7) . ?
N4 C28 1.321(7) . ?
N4 C25 1.370(7) . ?
C1 C2 1.502(9) . ?
C2 C3 1.404(8) . ?
C3 C4 1.358(9) . ?
C4 C5 1.373(9) . ?
C5 C6 1.422(7) . ?
C5 C7 1.436(9) . ?
C6 C10 1.415(8) . ?
C7 C8 1.332(9) . ?
C8 C9 1.430(8) . ?
C9 C10 1.393(7) . ?
C9 C11 1.393(8) . ?
C11 C12 1.335(8) . ?
C12 C13 1.421(8) . ?
C13 C14 1.483(8) . ?
C14 C15 1.570(9) . ?
C15 C16 1.549(9) . ?
C16 C17 1.488(8) . ?
C17 C18 1.425(8) . ?
C18 C19 1.363(8) . ?
C19 C20 1.396(8) . ?
C20 C21 1.413(7) . ?
C20 C22 1.424(8) . ?
C21 C25 1.398(8) . ?
C22 C23 1.358(9) . ?
C23 C24 1.425(8) . ?
C24 C26 1.393(9) . ?
C24 C25 1.412(8) . ?
C26 C27 1.381(9) . ?
C27 C28 1.408(8) . ?
C28 C29 1.489(8) . ?
Cl2 O4 1.370(7) . ?
Cl2 O1 1.421(7) . ?
Cl2 O3 1.445(8) . ?
Cl2 O2 1.449(8) . ?
Cl2A O3A 1.42(3) . ?
Cl2A O2A 1.42(3) . ?
Cl2A O1A 1.42(3) . ?
Cl2A O4A 1.42(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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
N3 Cu1 N1 C2 -22.8(17) . . . . ?
N2 Cu1 N1 C2 178.1(5) . . . . ?
N4 Cu1 N1 C2 60.1(5) . . . . ?
Cl1 Cu1 N1 C2 -66.7(5) . . . . ?
N3 Cu1 N1 C6 149.3(14) . . . . ?
N2 Cu1 N1 C6 -9.8(3) . . . . ?
N4 Cu1 N1 C6 -127.7(3) . . . . ?
Cl1 Cu1 N1 C6 105.5(3) . . . . ?
N1 Cu1 N2 C13 -179.1(5) . . . . ?
N3 Cu1 N2 C13 3.6(5) . . . . ?
N4 Cu1 N2 C13 -83.5(5) . . . . ?
Cl1 Cu1 N2 C13 97.9(5) . . . . ?
N1 Cu1 N2 C10 11.0(3) . . . . ?
N3 Cu1 N2 C10 -166.4(3) . . . . ?
N4 Cu1 N2 C10 106.6(3) . . . . ?
Cl1 Cu1 N2 C10 -72.1(3) . . . . ?
N1 Cu1 N3 C17 -104.6(15) . . . . ?
N2 Cu1 N3 C17 53.9(5) . . . . ?
N4 Cu1 N3 C17 171.3(5) . . . . ?
Cl1 Cu1 N3 C17 -60.8(4) . . . . ?
N1 Cu1 N3 C21 62.0(16) . . . . ?
N2 Cu1 N3 C21 -139.5(3) . . . . ?
N4 Cu1 N3 C21 -22.1(3) . . . . ?
Cl1 Cu1 N3 C21 105.8(3) . . . . ?
N1 Cu1 N4 C28 15.7(5) . . . . ?
N3 Cu1 N4 C28 -171.4(5) . . . . ?
N2 Cu1 N4 C28 -69.3(5) . . . . ?
Cl1 Cu1 N4 C28 109.1(5) . . . . ?
N1 Cu1 N4 C25 -149.7(3) . . . . ?
N3 Cu1 N4 C25 23.2(3) . . . . ?
N2 Cu1 N4 C25 125.3(3) . . . . ?
Cl1 Cu1 N4 C25 -56.3(4) . . . . ?
C6 N1 C2 C3 -0.4(8) . . . . ?
Cu1 N1 C2 C3 171.3(4) . . . . ?
C6 N1 C2 C1 -178.9(5) . . . . ?
Cu1 N1 C2 C1 -7.2(8) . . . . ?
N1 C2 C3 C4 0.3(9) . . . . ?
C1 C2 C3 C4 178.8(6) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C3 C4 C5 C7 -177.4(6) . . . . ?
C2 N1 C6 C10 179.9(5) . . . . ?
Cu1 N1 C6 C10 7.1(6) . . . . ?
C2 N1 C6 C5 0.9(7) . . . . ?
Cu1 N1 C6 C5 -171.9(4) . . . . ?
C4 C5 C6 N1 -1.3(8) . . . . ?
C7 C5 C6 N1 177.5(5) . . . . ?
C4 C5 C6 C10 179.7(5) . . . . ?
C7 C5 C6 C10 -1.5(7) . . . . ?
C4 C5 C7 C8 178.6(6) . . . . ?
C6 C5 C7 C8 0.0(8) . . . . ?
C5 C7 C8 C9 1.3(9) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C7 C8 C9 C11 179.0(5) . . . . ?
C13 N2 C10 C9 -1.9(7) . . . . ?
Cu1 N2 C10 C9 169.7(4) . . . . ?
C13 N2 C10 C6 177.8(5) . . . . ?
Cu1 N2 C10 C6 -10.6(5) . . . . ?
C11 C9 C10 N2 -0.8(8) . . . . ?
C8 C9 C10 N2 179.2(5) . . . . ?
C11 C9 C10 C6 179.4(5) . . . . ?
C8 C9 C10 C6 -0.5(7) . . . . ?
N1 C6 C10 N2 3.0(7) . . . . ?
C5 C6 C10 N2 -177.9(4) . . . . ?
N1 C6 C10 C9 -177.2(5) . . . . ?
C5 C6 C10 C9 1.8(7) . . . . ?
C10 C9 C11 C12 2.0(8) . . . . ?
C8 C9 C11 C12 -178.0(5) . . . . ?
C9 C11 C12 C13 -0.6(9) . . . . ?
C10 N2 C13 C12 3.4(8) . . . . ?
Cu1 N2 C13 C12 -165.7(4) . . . . ?
C10 N2 C13 C14 -178.5(5) . . . . ?
Cu1 N2 C13 C14 12.3(8) . . . . ?
C11 C12 C13 N2 -2.2(9) . . . . ?
C11 C12 C13 C14 179.7(5) . . . . ?
N2 C13 C14 C15 -94.8(6) . . . . ?
C12 C13 C14 C15 83.3(7) . . . . ?
C13 C14 C15 C16 68.4(7) . . . . ?
C14 C15 C16 C17 64.1(6) . . . . ?
C21 N3 C17 C18 -1.3(8) . . . . ?
Cu1 N3 C17 C18 164.2(4) . . . . ?
C21 N3 C17 C16 174.6(5) . . . . ?
Cu1 N3 C17 C16 -19.9(7) . . . . ?
C15 C16 C17 N3 -87.0(6) . . . . ?
C15 C16 C17 C18 89.0(6) . . . . ?
N3 C17 C18 C19 -2.2(8) . . . . ?
C16 C17 C18 C19 -178.2(5) . . . . ?
C17 C18 C19 C20 4.2(8) . . . . ?
C18 C19 C20 C21 -2.7(8) . . . . ?
C18 C19 C20 C22 179.2(5) . . . . ?
C17 N3 C21 C25 -174.4(5) . . . . ?
Cu1 N3 C21 C25 17.8(6) . . . . ?
C17 N3 C21 C20 2.8(7) . . . . ?
Cu1 N3 C21 C20 -165.0(4) . . . . ?
C19 C20 C21 N3 -0.8(7) . . . . ?
C22 C20 C21 N3 177.5(5) . . . . ?
C19 C20 C21 C25 176.4(5) . . . . ?
C22 C20 C21 C25 -5.4(7) . . . . ?
C19 C20 C22 C23 -178.5(5) . . . . ?
C21 C20 C22 C23 3.4(8) . . . . ?
C20 C22 C23 C24 1.2(8) . . . . ?
C22 C23 C24 C26 173.8(6) . . . . ?
C22 C23 C24 C25 -3.9(8) . . . . ?
C28 N4 C25 C21 171.2(5) . . . . ?
Cu1 N4 C25 C21 -21.1(5) . . . . ?
C28 N4 C25 C24 -5.3(8) . . . . ?
Cu1 N4 C25 C24 162.4(4) . . . . ?
N3 C21 C25 N4 3.5(7) . . . . ?
C20 C21 C25 N4 -173.7(5) . . . . ?
N3 C21 C25 C24 -179.9(5) . . . . ?
C20 C21 C25 C24 2.9(8) . . . . ?
C26 C24 C25 N4 0.4(8) . . . . ?
C23 C24 C25 N4 178.2(5) . . . . ?
C26 C24 C25 C21 -176.0(5) . . . . ?
C23 C24 C25 C21 1.8(8) . . . . ?
C25 C24 C26 C27 4.6(9) . . . . ?
C23 C24 C26 C27 -173.1(6) . . . . ?
C24 C26 C27 C28 -4.8(9) . . . . ?
C25 N4 C28 C27 5.1(8) . . . . ?
Cu1 N4 C28 C27 -158.8(4) . . . . ?
C25 N4 C28 C29 -173.2(5) . . . . ?
Cu1 N4 C28 C29 23.0(8) . . . . ?
C26 C27 C28 N4 -0.1(9) . . . . ?
C26 C27 C28 C29 178.2(6) . . . . ?
