#------------------------------------------------------------------------------
#$Date: 2026-06-30 02:16:22 +0200 (Tue 30 de Jun de 2026) $
#$Revision: 306681 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721179.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_7721179
loop_
_publ_author_name
'Karthikeyan, L.'
'Mathur, Shobhit'
'Shahnaz, Nafeesa'
'Patra, Snehashish'
'Roy, Anindya'
'Maji, Somnath'
_publ_section_title
;
 Electronic Effects of 4/-Aryl Substitution in Terpyridine Copper(II)
 Complexes: Structural Insights, DNA-Binding Affinity, and Cytotoxic
 Evaluation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00795C
_journal_year                    2026
_chemical_formula_moiety         'C42 H28 Cu N6, 2(Cl O4)'
_chemical_formula_sum            'C42 H28 Cl2 Cu N6 O8'
_chemical_formula_weight         879.14
_chemical_name_systematic        SNM_KK_ANTPYCuBpypy
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-12
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
_audit_update_record
;
2026-03-02 deposited with the CCDC.	2026-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.387(4)
_cell_angle_beta                 100.342(4)
_cell_angle_gamma                93.060(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1215(11)
_cell_length_b                   13.3263(15)
_cell_length_c                   13.6349(15)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.794
_cell_measurement_theta_min      2.643
_cell_volume                     1970.1(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX5 PHOTON-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_min         2.034
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8551.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0994P)²+1.2846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6797
_reflns_number_total             8733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00795c2.cif
_cod_data_source_block           mo_snm_kk_antpycubpypy
_cod_database_code               7721179
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C1(H1), C2(H2), C3(H3), C4(H4), C21(H21), C20(H20),
 C19(H19), C18(H18), C16(H16), C11(H11), C12(H12), C13(H13), C14(H14), C29(H29),
  C28(H28), C27(H27), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33),
 C41(H41), C40(H40), C39(H39), C37(H37), C36(H36)
;
_olex2_submission_original_sample_id SNM_KK_ANTPYCuBpYPY
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.37347(3) 0.14515(3) 0.79800(3) 0.04239(14) Uani 1 1 d . . . . .
Cl1 Cl 0.70599(8) 0.04982(7) 0.84355(7) 0.0598(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71685(10) 0.27405(9) 0.37277(8) 0.0746(3) Uani 1 1 d . . . . .
N2 N 0.5015(2) 0.24634(19) 0.79064(18) 0.0399(5) Uani 1 1 d . . . . .
N3 N 0.3952(2) 0.1075(2) 0.65375(19) 0.0441(6) Uani 1 1 d . . . . .
N1 N 0.4111(2) 0.2112(2) 0.94432(19) 0.0456(6) Uani 1 1 d . . . . .
N4 N 0.2662(2) 0.0263(2) 0.8168(2) 0.0454(6) Uani 1 1 d . . . . .
N5 N 0.1908(2) 0.1935(2) 0.7459(2) 0.0468(6) Uani 1 1 d . . . . .
C24 C 0.5513(3) 0.3087(2) 0.8735(2) 0.0434(7) Uani 1 1 d . . . . .
C23 C 0.6470(3) 0.3779(3) 0.8714(2) 0.0481(7) Uani 1 1 d . . . . .
H23 H 0.681238 0.421495 0.928867 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6926(3) 0.3825(2) 0.7830(2) 0.0453(7) Uani 1 1 d . . . . .
C7 C 0.6360(3) 0.3176(2) 0.6972(2) 0.0438(7) Uani 1 1 d . . . . .
H7 H 0.661844 0.320493 0.636290 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5412(3) 0.2492(2) 0.7045(2) 0.0400(6) Uani 1 1 d . . . . .
C5 C 0.4730(3) 0.1731(2) 0.6231(2) 0.0406(6) Uani 1 1 d . . . . .
C1 C 0.3277(3) 0.0367(3) 0.5853(3) 0.0522(8) Uani 1 1 d . . . . .
H1 H 0.274763 -0.009393 0.606181 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3347(3) 0.0306(3) 0.4849(3) 0.0598(9) Uani 1 1 d . . . . .
H2 H 0.285457 -0.018118 0.438729 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4143(3) 0.0965(3) 0.4533(3) 0.0571(8) Uani 1 1 d . . . . .
H3 H 0.420559 0.092716 0.385883 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4860(3) 0.1694(3) 0.5246(2) 0.0497(7) Uani 1 1 d . . . . .
H4 H 0.541545 0.214704 0.505589 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8002(3) 0.4526(2) 0.7812(2) 0.0481(7) Uani 1 1 d . . . . .
C22 C 0.9153(3) 0.4356(3) 0.8363(2) 0.0501(8) Uani 1 1 d . . . . .
C21 C 0.9362(3) 0.3515(3) 0.8922(3) 0.0615(9) Uani 1 1 d . . . . .
H21 H 0.870766 0.306190 0.895156 0.074 Uiso 1 1 calc R U . . .
C20 C 1.0504(4) 0.3372(4) 0.9410(3) 0.0738(11) Uani 1 1 d . . . . .
H20 H 1.062078 0.281700 0.976500 0.089 Uiso 1 1 calc R U . . .
C19 C 1.1505(4) 0.4041(4) 0.9388(4) 0.0829(14) Uani 1 1 d . . . . .
H19 H 1.227702 0.393185 0.973415 0.100 Uiso 1 1 calc R U . . .
C18 C 1.1362(4) 0.4833(4) 0.8875(4) 0.0775(13) Uani 1 1 d . . . . .
H18 H 1.204355 0.526428 0.886197 0.093 Uiso 1 1 calc R U . . .
C17 C 1.0187(3) 0.5040(3) 0.8342(3) 0.0595(9) Uani 1 1 d . . . . .
C16 C 1.0040(4) 0.5845(3) 0.7798(3) 0.0660(10) Uani 1 1 d . . . . .
H16 H 1.071633 0.628729 0.779979 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8917(4) 0.6019(3) 0.7246(3) 0.0612(9) Uani 1 1 d . . . . .
C10 C 0.7864(3) 0.5346(3) 0.7241(3) 0.0514(8) Uani 1 1 d . . . . .
C11 C 0.6727(4) 0.5559(3) 0.6680(3) 0.0666(10) Uani 1 1 d . . . . .
H11 H 0.603129 0.513973 0.667917 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6625(5) 0.6357(4) 0.6142(4) 0.0892(14) Uani 1 1 d . . . . .
H12 H 0.586606 0.648413 0.578382 0.107 Uiso 1 1 calc R U . . .
C13 C 0.7678(6) 0.6996(4) 0.6128(5) 0.1006(18) Uani 1 1 d . . . . .
H13 H 0.760686 0.752863 0.573934 0.121 Uiso 1 1 calc R U . . .
C14 C 0.8782(5) 0.6850(3) 0.6667(4) 0.0842(14) Uani 1 1 d . . . . .
H14 H 0.945659 0.729102 0.666127 0.101 Uiso 1 1 calc R U . . .
C25 C 0.4956(3) 0.2909(3) 0.9610(2) 0.0450(7) Uani 1 1 d . . . . .
C29 C 0.3585(4) 0.1871(3) 1.0203(3) 0.0591(9) Uani 1 1 d . . . . .
H29 H 0.301476 0.131497 1.009302 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3861(4) 0.2420(4) 1.1144(3) 0.0709(11) Uani 1 1 d . . . . .
H28 H 0.347974 0.223841 1.165917 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4700(4) 0.3231(4) 1.1308(3) 0.0711(11) Uani 1 1 d . . . . .
H27 H 0.489875 0.360703 1.193977 0.085 Uiso 1 1 calc R U . . .
C26 C 0.5252(3) 0.3494(3) 1.0539(3) 0.0610(9) Uani 1 1 d . . . . .
H26 H 0.581435 0.405521 1.063964 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3101(4) -0.0556(3) 0.8544(3) 0.0560(8) Uani 1 1 d . . . . .
H30 H 0.394355 -0.061142 0.865747 0.067 Uiso 1 1 calc R U . . .
C31 C 0.2355(4) -0.1319(3) 0.8770(3) 0.0664(10) Uani 1 1 d . . . . .
H31 H 0.268420 -0.188704 0.901977 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1122(4) -0.1227(3) 0.8622(4) 0.0761(12) Uani 1 1 d . . . . .
H32 H 0.060028 -0.172566 0.878407 0.091 Uiso 1 1 calc R U . . .
C33 C 0.0653(4) -0.0384(3) 0.8228(3) 0.0695(11) Uani 1 1 d . . . . .
H33 H -0.018523 -0.030875 0.812603 0.083 Uiso 1 1 calc R U . . .
C34 C 0.1446(3) 0.0344(3) 0.7988(3) 0.0506(8) Uani 1 1 d . . . . .
C35 C 0.1030(3) 0.1251(3) 0.7513(3) 0.0508(8) Uani 1 1 d . . . . .
C42 C 0.1636(3) 0.2747(3) 0.6967(3) 0.0514(8) Uani 1 1 d . . . . .
N6 N 0.2598(3) 0.3398(2) 0.6927(3) 0.0651(8) Uani 1 1 d . . . . .
C41 C 0.2351(5) 0.4181(3) 0.6437(4) 0.0792(12) Uani 1 1 d . . . . .
H41 H 0.300070 0.463786 0.640238 0.095 Uiso 1 1 calc R U . . .
C40 C 0.1178(5) 0.4372(4) 0.5964(4) 0.0854(14) Uani 1 1 d . . . . .
H40 H 0.106455 0.494016 0.562807 0.103 Uiso 1 1 calc R U . . .
C39 C 0.0217(5) 0.3733(4) 0.5997(3) 0.0790(13) Uani 1 1 d . . . . .
H39 H -0.056882 0.385223 0.568725 0.095 Uiso 1 1 calc R U . . .
C38 C 0.0416(4) 0.2881(3) 0.6508(3) 0.0640(10) Uani 1 1 d . . . . .
C37 C -0.0495(4) 0.2152(4) 0.6609(4) 0.0792(13) Uani 1 1 d . . . . .
H37 H -0.130754 0.222167 0.632804 0.095 Uiso 1 1 calc R U . . .
C36 C -0.0212(4) 0.1354(4) 0.7104(4) 0.0738(12) Uani 1 1 d . . . . .
H36 H -0.082288 0.087777 0.717719 0.089 Uiso 1 1 calc R U . . .
O2 O 0.7816(4) -0.0219(4) 0.8780(5) 0.144(2) Uani 1 1 d . . . . .
O4 O 0.7586(5) 0.1455(3) 0.8914(3) 0.1375(18) Uani 1 1 d . . . . .
O3 O 0.6967(4) 0.0611(5) 0.7424(3) 0.1368(18) Uani 1 1 d . . . . .
O1 O 0.5922(3) 0.0356(4) 0.8703(4) 0.1225(16) Uani 1 1 d . . . . .
O8 O 0.7045(5) 0.3343(4) 0.4601(3) 0.142(2) Uani 1 1 d . . . . .
O7 O 0.7385(5) 0.3323(4) 0.2986(4) 0.1417(19) Uani 1 1 d . . . . .
O6 O 0.8181(6) 0.2204(7) 0.3936(6) 0.232(4) Uani 1 1 d . . . . .
O5 O 0.6133(4) 0.2059(3) 0.3340(3) 0.1107(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 Cu1 N3 80.01(10) . . ?
N2 Cu1 N1 79.89(10) . . ?
N2 Cu1 N4 169.50(11) . . ?
N2 Cu1 N5 112.22(11) . . ?
N3 Cu1 N1 159.17(10) . . ?
N3 Cu1 N5 90.84(10) . . ?
N1 Cu1 N5 101.76(10) . . ?
N4 Cu1 N3 100.96(10) . . ?
N4 Cu1 N1 97.82(10) . . ?
N4 Cu1 N5 78.26(11) . . ?
O2 Cl1 O4 107.8(4) . . ?
O2 Cl1 O3 115.7(4) . . ?
O2 Cl1 O1 110.5(2) . . ?
O3 Cl1 O4 102.5(3) . . ?
O1 Cl1 O4 107.2(3) . . ?
O1 Cl1 O3 112.4(3) . . ?
O8 Cl2 O5 112.6(2) . . ?
O7 Cl2 O8 111.5(3) . . ?
O7 Cl2 O5 108.8(3) . . ?
O6 Cl2 O8 108.6(4) . . ?
O6 Cl2 O7 106.0(5) . . ?
O6 Cl2 O5 109.2(5) . . ?
C24 N2 Cu1 119.0(2) . . ?
C6 N2 Cu1 119.0(2) . . ?
C6 N2 C24 121.9(2) . . ?
C5 N3 Cu1 113.5(2) . . ?
C1 N3 Cu1 126.8(2) . . ?
C1 N3 C5 118.8(3) . . ?
C25 N1 Cu1 113.5(2) . . ?
C29 N1 Cu1 127.6(2) . . ?
C29 N1 C25 118.8(3) . . ?
C30 N4 Cu1 123.1(2) . . ?
C30 N4 C34 119.2(3) . . ?
C34 N4 Cu1 117.4(2) . . ?
C35 N5 Cu1 112.5(2) . . ?
C35 N5 C42 119.9(3) . . ?
C42 N5 Cu1 126.7(2) . . ?
N2 C24 C23 120.1(3) . . ?
N2 C24 C25 112.9(3) . . ?
C23 C24 C25 127.0(3) . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C8 119.9(3) . . ?
C8 C23 H23 120.0 . . ?
C23 C8 C7 118.2(3) . . ?
C23 C8 C9 120.5(3) . . ?
C7 C8 C9 121.2(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 H7 120.5 . . ?
N2 C6 C7 120.9(3) . . ?
N2 C6 C5 112.5(2) . . ?
C7 C6 C5 126.6(3) . . ?
N3 C5 C6 114.2(3) . . ?
N3 C5 C4 122.2(3) . . ?
C4 C5 C6 123.6(3) . . ?
N3 C1 H1 119.1 . . ?
N3 C1 C2 121.7(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(3) . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C22 C9 C8 119.2(3) . . ?
C22 C9 C10 120.9(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C22 C21 123.5(3) . . ?
C9 C22 C17 118.7(3) . . ?
C21 C22 C17 117.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C19 C20 H20 119.4 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C19 C18 H18 119.1 . . ?
C19 C18 C17 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C18 C17 C22 118.0(4) . . ?
C16 C17 C22 120.0(4) . . ?
C16 C17 C18 121.9(4) . . ?
C17 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C16 C15 C10 119.6(4) . . ?
C16 C15 C14 121.4(4) . . ?
C14 C15 C10 119.0(4) . . ?
C9 C10 C15 118.8(3) . . ?
C9 C10 C11 123.3(3) . . ?
C11 C10 C15 117.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
N1 C25 C24 114.5(3) . . ?
N1 C25 C26 121.2(3) . . ?
C26 C25 C24 124.3(3) . . ?
N1 C29 H29 118.9 . . ?
N1 C29 C28 122.2(4) . . ?
C28 C29 H29 118.9 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C26 C27 H27 120.1 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
N4 C30 H30 118.8 . . ?
N4 C30 C31 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
N4 C34 C33 120.9(4) . . ?
N4 C34 C35 115.7(3) . . ?
C33 C34 C35 123.3(3) . . ?
N5 C35 C34 115.3(3) . . ?
N5 C35 C36 122.0(4) . . ?
C36 C35 C34 122.6(3) . . ?
N5 C42 C38 121.3(3) . . ?
N6 C42 N5 115.9(3) . . ?
N6 C42 C38 122.8(3) . . ?
C41 N6 C42 116.6(4) . . ?
N6 C41 H41 117.9 . . ?
N6 C41 C40 124.3(5) . . ?
C40 C41 H41 117.9 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C40 C39 H39 120.5 . . ?
C40 C39 C38 118.9(4) . . ?
C38 C39 H39 120.5 . . ?
C39 C38 C42 117.6(4) . . ?
C37 C38 C42 117.0(4) . . ?
C37 C38 C39 125.4(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 121.1(4) . . ?
C36 C37 H37 119.5 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.7(4) . . ?
C37 C36 H36 120.6 . . ?
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 N2 1.932(2) . ?
Cu1 N3 2.036(3) . ?
Cu1 N1 2.050(3) . ?
Cu1 N4 1.999(3) . ?
Cu1 N5 2.184(3) . ?
Cl1 O2 1.372(4) . ?
Cl1 O4 1.412(4) . ?
Cl1 O3 1.390(4) . ?
Cl1 O1 1.388(3) . ?
Cl2 O8 1.393(4) . ?
Cl2 O7 1.387(4) . ?
Cl2 O6 1.370(7) . ?
Cl2 O5 1.412(4) . ?
N2 C24 1.338(4) . ?
N2 C6 1.331(4) . ?
N3 C5 1.349(4) . ?
N3 C1 1.342(4) . ?
N1 C25 1.350(4) . ?
N1 C29 1.339(4) . ?
N4 C30 1.336(4) . ?
N4 C34 1.342(4) . ?
N5 C35 1.318(4) . ?
N5 C42 1.354(4) . ?
C24 C23 1.377(4) . ?
C24 C25 1.475(4) . ?
C23 H23 0.9300 . ?
C23 C8 1.395(4) . ?
C8 C7 1.402(4) . ?
C8 C9 1.484(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(4) . ?
C6 C5 1.483(4) . ?
C5 C4 1.372(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(5) . ?
C4 H4 0.9300 . ?
C9 C22 1.407(5) . ?
C9 C10 1.409(5) . ?
C22 C21 1.429(5) . ?
C22 C17 1.435(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.358(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.395(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.331(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.433(6) . ?
C17 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(6) . ?
C15 C10 1.436(5) . ?
C15 C14 1.430(6) . ?
C10 C11 1.416(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.415(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.349(8) . ?
C14 H14 0.9300 . ?
C25 C26 1.388(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.361(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.375(5) . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.375(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(5) . ?
C34 C35 1.490(5) . ?
C35 C36 1.414(5) . ?
C42 N6 1.354(5) . ?
C42 C38 1.418(5) . ?
N6 C41 1.316(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.397(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.342(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.403(6) . ?
C38 C37 1.401(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.344(7) . ?
C36 H36 0.9300 . ?
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 N2 C24 C23 176.6(2) . . . . ?
Cu1 N2 C24 C25 -1.4(4) . . . . ?
Cu1 N2 C6 C7 -177.3(2) . . . . ?
Cu1 N2 C6 C5 2.7(3) . . . . ?
Cu1 N3 C5 C6 9.2(3) . . . . ?
Cu1 N3 C5 C4 -170.2(3) . . . . ?
Cu1 N3 C1 C2 167.2(3) . . . . ?
Cu1 N1 C25 C24 -5.1(4) . . . . ?
Cu1 N1 C25 C26 174.9(3) . . . . ?
Cu1 N1 C29 C28 -175.5(3) . . . . ?
Cu1 N4 C30 C31 172.8(3) . . . . ?
Cu1 N4 C34 C33 -171.2(3) . . . . ?
Cu1 N4 C34 C35 9.3(4) . . . . ?
Cu1 N5 C35 C34 4.8(4) . . . . ?
Cu1 N5 C35 C36 -172.3(3) . . . . ?
Cu1 N5 C42 N6 -10.2(4) . . . . ?
Cu1 N5 C42 C38 168.4(3) . . . . ?
N2 C24 C23 C8 -0.4(5) . . . . ?
N2 C24 C25 N1 4.3(4) . . . . ?
N2 C24 C25 C26 -175.7(3) . . . . ?
N2 C6 C5 N3 -7.9(4) . . . . ?
N2 C6 C5 C4 171.5(3) . . . . ?
N3 C5 C4 C3 1.3(5) . . . . ?
N3 C1 C2 C3 1.5(6) . . . . ?
N1 C25 C26 C27 2.2(6) . . . . ?
N1 C29 C28 C27 -0.3(7) . . . . ?
N4 C30 C31 C32 -1.2(6) . . . . ?
N4 C34 C35 N5 -9.3(4) . . . . ?
N4 C34 C35 C36 167.8(3) . . . . ?
N5 C35 C36 C37 3.0(6) . . . . ?
N5 C42 N6 C41 178.8(4) . . . . ?
N5 C42 C38 C39 -178.8(4) . . . . ?
N5 C42 C38 C37 1.7(5) . . . . ?
C24 N2 C6 C7 -0.2(5) . . . . ?
C24 N2 C6 C5 179.8(3) . . . . ?
C24 C23 C8 C7 1.9(5) . . . . ?
C24 C23 C8 C9 -176.5(3) . . . . ?
C24 C25 C26 C27 -177.8(4) . . . . ?
C23 C24 C25 N1 -173.6(3) . . . . ?
C23 C24 C25 C26 6.4(6) . . . . ?
C23 C8 C7 C6 -2.6(5) . . . . ?
C23 C8 C9 C22 66.8(4) . . . . ?
C23 C8 C9 C10 -113.7(4) . . . . ?
C8 C7 C6 N2 1.8(5) . . . . ?
C8 C7 C6 C5 -178.2(3) . . . . ?
C8 C9 C22 C21 2.2(5) . . . . ?
C8 C9 C22 C17 -179.9(3) . . . . ?
C8 C9 C10 C15 179.3(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C7 C8 C9 C22 -111.6(4) . . . . ?
C7 C8 C9 C10 68.0(4) . . . . ?
C7 C6 C5 N3 172.1(3) . . . . ?
C7 C6 C5 C4 -8.5(5) . . . . ?
C6 N2 C24 C23 -0.5(5) . . . . ?
C6 N2 C24 C25 -178.5(3) . . . . ?
C6 C5 C4 C3 -178.0(3) . . . . ?
C5 N3 C1 C2 -0.9(5) . . . . ?
C1 N3 C5 C6 178.9(3) . . . . ?
C1 N3 C5 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C9 C8 C7 C6 175.8(3) . . . . ?
C9 C22 C21 C20 177.6(4) . . . . ?
C9 C22 C17 C18 -177.5(3) . . . . ?
C9 C22 C17 C16 0.4(5) . . . . ?
C9 C10 C11 C12 179.7(4) . . . . ?
C22 C9 C10 C15 -1.1(5) . . . . ?
C22 C9 C10 C11 -179.4(3) . . . . ?
C22 C21 C20 C19 0.5(6) . . . . ?
C22 C17 C16 C15 -0.9(6) . . . . ?
C21 C22 C17 C18 0.5(5) . . . . ?
C21 C22 C17 C16 178.5(3) . . . . ?
C21 C20 C19 C18 -0.8(7) . . . . ?
C20 C19 C18 C17 0.9(7) . . . . ?
C19 C18 C17 C22 -0.8(6) . . . . ?
C19 C18 C17 C16 -178.8(4) . . . . ?
C18 C17 C16 C15 177.0(4) . . . . ?
C17 C22 C21 C20 -0.4(5) . . . . ?
C17 C16 C15 C10 0.4(6) . . . . ?
C17 C16 C15 C14 -178.8(4) . . . . ?
C16 C15 C10 C9 0.6(5) . . . . ?
C16 C15 C10 C11 179.1(4) . . . . ?
C16 C15 C14 C13 179.4(5) . . . . ?
C15 C10 C11 C12 1.4(6) . . . . ?
C10 C9 C22 C21 -177.3(3) . . . . ?
C10 C9 C22 C17 0.6(5) . . . . ?
C10 C15 C14 C13 0.2(7) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C11 C12 C13 C14 -2.2(9) . . . . ?
C12 C13 C14 C15 1.8(9) . . . . ?
C14 C15 C10 C9 179.9(4) . . . . ?
C14 C15 C10 C11 -1.7(5) . . . . ?
C25 N1 C29 C28 1.2(6) . . . . ?
C25 C24 C23 C8 177.4(3) . . . . ?
C29 N1 C25 C24 177.8(3) . . . . ?
C29 N1 C25 C26 -2.2(5) . . . . ?
C29 C28 C27 C26 0.3(7) . . . . ?
C28 C27 C26 C25 -1.3(7) . . . . ?
C30 N4 C34 C33 2.9(5) . . . . ?
C30 N4 C34 C35 -176.5(3) . . . . ?
C30 C31 C32 C33 1.5(7) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C32 C33 C34 N4 -2.6(6) . . . . ?
C32 C33 C34 C35 176.8(4) . . . . ?
C33 C34 C35 N5 171.2(3) . . . . ?
C33 C34 C35 C36 -11.6(6) . . . . ?
C34 N4 C30 C31 -1.0(5) . . . . ?
C34 C35 C36 C37 -174.0(4) . . . . ?
C35 N5 C42 N6 -178.4(3) . . . . ?
C35 N5 C42 C38 0.2(5) . . . . ?
C42 N5 C35 C34 174.6(3) . . . . ?
C42 N5 C35 C36 -2.5(5) . . . . ?
C42 N6 C41 C40 -0.2(7) . . . . ?
C42 C38 C37 C36 -1.2(7) . . . . ?
N6 C42 C38 C39 -0.3(6) . . . . ?
N6 C42 C38 C37 -179.9(4) . . . . ?
N6 C41 C40 C39 0.1(8) . . . . ?
C41 C40 C39 C38 -0.2(7) . . . . ?
C40 C39 C38 C42 0.3(6) . . . . ?
C40 C39 C38 C37 179.7(5) . . . . ?
C39 C38 C37 C36 179.3(4) . . . . ?
C38 C42 N6 C41 0.3(6) . . . . ?
C38 C37 C36 C35 -1.0(7) . . . . ?
