#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518952.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_4518952
loop_
_publ_author_name
'Xiong, Kai'
'Zhou, Ying'
'Karges, Johannes'
'Du, Kejie'
'Shen, Jinchao'
'Lin, Mingwei'
'Wei, Fangmian'
'Kou, Junfeng'
'Chen, Yu'
'Ji, Liangnian'
'Chao, Hui'
_publ_section_title
;
 Autophagy-Dependent Apoptosis Induced by Apoferritin-Cu(II) Nanoparticles
 in Multidrug-Resistant Colon Cancer Cells.
;
_journal_issue                   33
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              38959
_journal_page_last               38968
_journal_paper_doi               10.1021/acsami.1c07223
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C21 H15 Cl2 Cu N3, C H4 O'
_chemical_formula_sum            'C22 H19 Cl2 Cu N3 O'
_chemical_formula_weight         475.84
_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     direct
_audit_creation_date             2021-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                105.0990(10)
_cell_angle_beta                 103.555(2)
_cell_angle_gamma                93.979(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8683(5)
_cell_length_b                   11.6322(3)
_cell_length_c                   17.2760(5)
_cell_measurement_reflns_used    16443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      3.515
_cell_volume                     2030.04(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13197
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.515
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADDAS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0320
_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)+(0.0572P)²+0.1088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6137
_reflns_number_total             6924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c07223_si_002.cif
_cod_data_source_block           cum
_cod_depositor_comments
;

2025-07-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H38 Cl4 Cu2 N6 O2'
_cod_original_formula_weight         951.68
_cod_original_formula_moiety         '2(C21 H15 Cl2 Cu N3), 2(C H4 O)'
_cod_original_formula_units_Z            2
_cod_database_code               4518952
_shelx_shelxl_version_number     2014/7
_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   0.728
_shelx_estimated_absorpt_t_min   0.686
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1W(H1W), O2W(H2W)
;
_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 0.17218(2) 0.50108(2) 0.08787(2) 0.01728(9) Uani 1 1 d . . . . .
Cu2 Cu 1.04081(3) 0.83932(2) 0.61160(2) 0.01793(9) Uani 1 1 d . . . . .
N1 N 0.29674(17) 0.58327(15) 0.04062(11) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.22992(17) 0.65291(15) 0.17517(11) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.05851(17) 0.48407(15) 0.16380(11) 0.0174(4) Uani 1 1 d . . . . .
N4 N 1.12851(17) 1.01318(16) 0.66234(11) 0.0186(4) Uani 1 1 d . . . . .
N5 N 0.97046(17) 0.89078(15) 0.70776(11) 0.0166(4) Uani 1 1 d . . . . .
N6 N 0.91164(17) 0.69090(16) 0.59326(11) 0.0178(4) Uani 1 1 d . . . . .
O1W O 0.5022(2) 0.59007(17) 0.31159(14) 0.0529(6) Uani 1 1 d . . . . .
H1W H 0.4517 0.5487 0.2666 0.079 Uiso 1 1 calc GR . . . .
O2W O 0.41636(16) 0.96973(14) 0.79347(10) 0.0273(4) Uani 1 1 d . . . . .
H2W H 0.3553 0.9225 0.7575 0.041 Uiso 1 1 calc GR . . . .
C1 C 0.3233(2) 0.5397(2) -0.03282(14) 0.0216(5) Uani 1 1 d . . . . .
H1 H 0.2726 0.4687 -0.0709 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4208(2) 0.5939(2) -0.05503(14) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.4364 0.5610 -0.1077 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4956(2) 0.6964(2) -0.00003(14) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.5647 0.7340 -0.0138 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4687(2) 0.7444(2) 0.07631(14) 0.0207(5) Uani 1 1 d . . . . .
H4 H 0.5183 0.8154 0.1150 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3686(2) 0.68648(18) 0.09434(13) 0.0175(5) Uani 1 1 d . . . . .
C6 C 0.3251(2) 0.72913(19) 0.17173(13) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.3704(2) 0.83666(19) 0.23342(13) 0.0185(5) Uani 1 1 d . . . . .
H7 H 0.4379 0.8902 0.2302 0.022 Uiso 1 1 calc R . . . .
C8 C 0.3154(2) 0.86582(19) 0.30111(13) 0.0187(5) Uani 1 1 d . . . . .
C9 C 0.3590(2) 0.98262(19) 0.36688(13) 0.0195(5) Uani 1 1 d . . . . .
C10 C 0.4793(2) 1.0445(2) 0.38256(15) 0.0318(6) Uani 1 1 d . . . . .
H10 H 0.5351 1.0118 0.3503 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5211(3) 1.1525(2) 0.44377(17) 0.0419(7) Uani 1 1 d . . . . .
H11 H 0.6052 1.1923 0.4544 0.050 Uiso 1 1 calc R . . . .
C12 C 0.4388(3) 1.2025(2) 0.48970(16) 0.0351(6) Uani 1 1 d . . . . .
H12 H 0.4663 1.2772 0.5315 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3178(2) 1.1438(2) 0.47463(14) 0.0257(5) Uani 1 1 d . . . . .
H13 H 0.2613 1.1790 0.5055 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2772(2) 1.03322(19) 0.41441(13) 0.0196(5) Uani 1 1 d . . . . .
H14 H 0.1942 0.9920 0.4055 0.023 Uiso 1 1 calc R . . . .
C15 C 0.2179(2) 0.78320(18) 0.30401(13) 0.0182(5) Uani 1 1 d . . . . .
H15 H 0.1804 0.7993 0.3495 0.022 Uiso 1 1 calc R . . . .
C16 C 0.1763(2) 0.67708(19) 0.23951(13) 0.0174(5) Uani 1 1 d . . . . .
C17 C 0.0758(2) 0.57989(18) 0.23240(13) 0.0166(5) Uani 1 1 d . . . . .
C18 C 0.0053(2) 0.5821(2) 0.28985(14) 0.0211(5) Uani 1 1 d . . . . .
H18 H 0.0160 0.6509 0.3361 0.025 Uiso 1 1 calc R . . . .
C19 C -0.0811(2) 0.4822(2) 0.27852(14) 0.0223(5) Uani 1 1 d . . . . .
H19 H -0.1296 0.4810 0.3175 0.027 Uiso 1 1 calc R . . . .
C20 C -0.0961(2) 0.3840(2) 0.20995(14) 0.0237(5) Uani 1 1 d . . . . .
H20 H -0.1544 0.3144 0.2015 0.028 Uiso 1 1 calc R . . . .
C21 C -0.0247(2) 0.38865(19) 0.15379(14) 0.0207(5) Uani 1 1 d . . . . .
H21 H -0.0356 0.3214 0.1065 0.025 Uiso 1 1 calc R . . . .
C22 C 1.2159(2) 1.0668(2) 0.63548(14) 0.0230(5) Uani 1 1 d . . . . .
H22 H 1.2336 1.0255 0.5850 0.028 Uiso 1 1 calc R . . . .
C23 C 1.2817(2) 1.1804(2) 0.67843(14) 0.0245(5) Uani 1 1 d . . . . .
H23 H 1.3456 1.2152 0.6589 0.029 Uiso 1 1 calc R . . . .
C24 C 1.2527(2) 1.2420(2) 0.75030(15) 0.0239(5) Uani 1 1 d . . . . .
H24 H 1.2955 1.3206 0.7803 0.029 Uiso 1 1 calc R . . . .
C25 C 1.1607(2) 1.1887(2) 0.77845(14) 0.0213(5) Uani 1 1 d . . . . .
H25 H 1.1383 1.2306 0.8271 0.026 Uiso 1 1 calc R . . . .
C26 C 1.1019(2) 1.07269(19) 0.73412(13) 0.0172(5) Uani 1 1 d . . . . .
C27 C 1.0087(2) 1.00191(19) 0.75962(13) 0.0169(5) Uani 1 1 d . . . . .
C28 C 0.9655(2) 1.03880(19) 0.83091(13) 0.0168(5) Uani 1 1 d . . . . .
H28 H 0.9910 1.1185 0.8666 0.020 Uiso 1 1 calc R . . . .
C29 C 0.8843(2) 0.95743(19) 0.84918(13) 0.0165(5) Uani 1 1 d . . . . .
C30 C 0.8404(2) 0.98987(18) 0.92622(13) 0.0168(5) Uani 1 1 d . . . . .
C31 C 0.8217(2) 1.10903(19) 0.96041(13) 0.0192(5) Uani 1 1 d . . . . .
H31 H 0.8423 1.1701 0.9363 0.023 Uiso 1 1 calc R . . . .
C32 C 0.7728(2) 1.1371(2) 1.02982(14) 0.0237(5) Uani 1 1 d . . . . .
H32 H 0.7582 1.2172 1.0519 0.028 Uiso 1 1 calc R . . . .
C33 C 0.7456(2) 1.0505(2) 1.06664(14) 0.0264(6) Uani 1 1 d . . . . .
H33 H 0.7125 1.0705 1.1140 0.032 Uiso 1 1 calc R . . . .
C34 C 0.7669(2) 0.9328(2) 1.03410(14) 0.0247(5) Uani 1 1 d . . . . .
H34 H 0.7498 0.8729 1.0600 0.030 Uiso 1 1 calc R . . . .
C35 C 0.8132(2) 0.90287(19) 0.96403(13) 0.0203(5) Uani 1 1 d . . . . .
H35 H 0.8263 0.8223 0.9418 0.024 Uiso 1 1 calc R . . . .
C36 C 0.8431(2) 0.84219(19) 0.79284(13) 0.0173(5) Uani 1 1 d . . . . .
H36 H 0.7862 0.7856 0.8030 0.021 Uiso 1 1 calc R . . . .
C37 C 0.8876(2) 0.81277(19) 0.72181(13) 0.0169(5) Uani 1 1 d . . . . .
C38 C 0.8520(2) 0.69711(19) 0.65482(13) 0.0178(5) Uani 1 1 d . . . . .
C39 C 0.7655(2) 0.60298(19) 0.65390(14) 0.0218(5) Uani 1 1 d . . . . .
H39 H 0.7241 0.6095 0.6972 0.026 Uiso 1 1 calc R . . . .
C40 C 0.7411(2) 0.4988(2) 0.58791(14) 0.0252(5) Uani 1 1 d . . . . .
H40 H 0.6823 0.4328 0.5856 0.030 Uiso 1 1 calc R . . . .
C41 C 0.8029(2) 0.4915(2) 0.52567(14) 0.0250(5) Uani 1 1 d . . . . .
H41 H 0.7880 0.4205 0.4806 0.030 Uiso 1 1 calc R . . . .
C42 C 0.8868(2) 0.5898(2) 0.53032(14) 0.0228(5) Uani 1 1 d . . . . .
H42 H 0.9283 0.5853 0.4872 0.027 Uiso 1 1 calc R . . . .
C43 C 0.5887(3) 0.5186(3) 0.3425(2) 0.0527(9) Uani 1 1 d . . . . .
H43A H 0.6683 0.5697 0.3771 0.079 Uiso 1 1 calc GR . . . .
H43B H 0.6067 0.4594 0.2960 0.079 Uiso 1 1 calc GR . . . .
H43C H 0.5517 0.4768 0.3759 0.079 Uiso 1 1 calc GR . . . .
C44 C 0.5088(3) 0.9028(3) 0.82595(18) 0.0427(7) Uani 1 1 d . . . . .
H44A H 0.5637 0.8809 0.7883 0.064 Uiso 1 1 calc GR . . . .
H44B H 0.4656 0.8296 0.8314 0.064 Uiso 1 1 calc GR . . . .
H44C H 0.5610 0.9514 0.8806 0.064 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.06765(5) 0.35552(5) -0.02858(3) 0.02096(13) Uani 1 1 d . . . . .
Cl2 Cl 0.34014(5) 0.39226(5) 0.15718(3) 0.02113(13) Uani 1 1 d . . . . .
Cl3 Cl 1.04113(6) 0.81814(5) 0.47823(3) 0.02956(15) Uani 1 1 d . . . . .
Cl4 Cl 1.23065(5) 0.75298(5) 0.66550(3) 0.02294(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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 98.98(5) . . ?
N1 Cu1 Cl2 93.50(5) . . ?
N2 Cu1 N1 79.26(7) . . ?
N2 Cu1 N3 79.38(7) . . ?
N2 Cu1 Cl1 164.31(5) . . ?
N2 Cu1 Cl2 93.79(5) . . ?
N3 Cu1 N1 158.11(7) . . ?
N3 Cu1 Cl1 100.27(5) . . ?
N3 Cu1 Cl2 92.63(5) . . ?
Cl1 Cu1 Cl2 101.88(2) . . ?
N4 Cu2 N6 157.24(7) . . ?
N4 Cu2 Cl3 98.92(5) . . ?
N4 Cu2 Cl4 94.17(5) . . ?
N5 Cu2 N4 78.79(7) . . ?
N5 Cu2 N6 79.03(7) . . ?
N5 Cu2 Cl3 153.09(5) . . ?
N5 Cu2 Cl4 103.45(5) . . ?
N6 Cu2 Cl3 98.54(5) . . ?
N6 Cu2 Cl4 95.85(5) . . ?
Cl3 Cu2 Cl4 103.45(2) . . ?
C1 N1 Cu1 126.64(15) . . ?
C1 N1 C5 118.3(2) . . ?
C5 N1 Cu1 114.68(14) . . ?
C6 N2 Cu1 119.45(14) . . ?
C6 N2 C16 121.19(18) . . ?
C16 N2 Cu1 119.31(15) . . ?
C17 N3 Cu1 114.82(15) . . ?
C21 N3 Cu1 126.25(15) . . ?
C21 N3 C17 118.9(2) . . ?
C22 N4 Cu2 125.78(14) . . ?
C22 N4 C26 118.89(18) . . ?
C26 N4 Cu2 115.03(15) . . ?
C27 N5 Cu2 119.56(15) . . ?
C27 N5 C37 121.10(18) . . ?
C37 N5 Cu2 119.31(13) . . ?
C38 N6 Cu2 114.63(14) . . ?
C42 N6 Cu2 126.70(16) . . ?
C42 N6 C38 118.6(2) . . ?
C43 O1W H1W 109.5 . . ?
C44 O2W H2W 109.5 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(2) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.99(19) . . ?
N1 C5 C6 113.06(19) . . ?
C4 C5 C6 124.93(19) . . ?
N2 C6 C5 112.52(18) . . ?
N2 C6 C7 121.1(2) . . ?
C7 C6 C5 126.3(2) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 120.5(2) . . ?
C15 C8 C7 118.36(19) . . ?
C15 C8 C9 121.1(2) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 C14 118.2(2) . . ?
C14 C9 C8 120.3(2) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C8 C15 H15 120.3 . . ?
C16 C15 C8 119.3(2) . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 120.7(2) . . ?
N2 C16 C17 112.51(18) . . ?
C15 C16 C17 126.8(2) . . ?
N3 C17 C16 113.95(19) . . ?
N3 C17 C18 121.7(2) . . ?
C18 C17 C16 124.3(2) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
N3 C21 C20 122.3(2) . . ?
N3 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N4 C22 H22 118.7 . . ?
N4 C22 C23 122.5(2) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.7(2) . . ?
C26 C25 H25 120.7 . . ?
N4 C26 C25 121.5(2) . . ?
N4 C26 C27 113.86(18) . . ?
C25 C26 C27 124.61(19) . . ?
N5 C27 C26 112.68(18) . . ?
N5 C27 C28 120.8(2) . . ?
C28 C27 C26 126.47(19) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.25(19) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.56(18) . . ?
C28 C29 C36 118.89(19) . . ?
C36 C29 C30 119.6(2) . . ?
C31 C30 C29 120.1(2) . . ?
C35 C30 C29 120.77(18) . . ?
C35 C30 C31 119.1(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.5(2) . . ?
C34 C35 H35 119.7 . . ?
C29 C36 H36 120.7 . . ?
C37 C36 C29 118.6(2) . . ?
C37 C36 H36 120.7 . . ?
N5 C37 C36 121.25(19) . . ?
N5 C37 C38 112.74(19) . . ?
C36 C37 C38 126.0(2) . . ?
N6 C38 C37 114.0(2) . . ?
N6 C38 C39 122.2(2) . . ?
C39 C38 C37 123.8(2) . . ?
C38 C39 H39 120.9 . . ?
C38 C39 C40 118.3(2) . . ?
C40 C39 H39 120.9 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.7(2) . . ?
C42 C41 H41 120.6 . . ?
N6 C42 C41 122.5(2) . . ?
N6 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
O1W C43 H43A 109.5 . . ?
O1W C43 H43B 109.5 . . ?
O1W C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2W C44 H44A 109.5 . . ?
O2W C44 H44B 109.5 . . ?
O2W C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 2.0392(19) . ?
Cu1 N2 1.9500(17) . ?
Cu1 N3 2.0364(19) . ?
Cu1 Cl1 2.2565(6) . ?
Cu1 Cl2 2.5406(6) . ?
Cu2 N4 2.0455(18) . ?
Cu2 N5 1.9605(17) . ?
Cu2 N6 2.0548(19) . ?
Cu2 Cl3 2.2534(6) . ?
Cu2 Cl4 2.4509(6) . ?
N1 C1 1.344(3) . ?
N1 C5 1.365(3) . ?
N2 C6 1.338(3) . ?
N2 C16 1.348(3) . ?
N3 C17 1.364(3) . ?
N3 C21 1.329(3) . ?
N4 C22 1.335(3) . ?
N4 C26 1.360(3) . ?
N5 C27 1.339(3) . ?
N5 C37 1.340(3) . ?
N6 C38 1.359(3) . ?
N6 C42 1.338(3) . ?
O1W H1W 0.8400 . ?
O1W C43 1.402(3) . ?
O2W H2W 0.8400 . ?
O2W C44 1.415(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 C6 1.497(3) . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.411(3) . ?
C8 C9 1.488(3) . ?
C8 C15 1.399(3) . ?
C9 C10 1.379(3) . ?
C9 C14 1.406(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 C17 1.477(3) . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 C27 1.476(3) . ?
C27 C28 1.395(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(3) . ?
C29 C30 1.484(3) . ?
C29 C36 1.406(3) . ?
C30 C31 1.407(3) . ?
C30 C35 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.393(3) . ?
C37 C38 1.485(3) . ?
C38 C39 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
Cu1 N1 C1 C2 -171.17(17) . . . . ?
Cu1 N1 C5 C4 171.28(17) . . . . ?
Cu1 N1 C5 C6 -9.9(2) . . . . ?
Cu1 N2 C6 C5 3.8(2) . . . . ?
Cu1 N2 C6 C7 -178.69(15) . . . . ?
Cu1 N2 C16 C15 178.19(15) . . . . ?
Cu1 N2 C16 C17 -0.8(2) . . . . ?
Cu1 N3 C17 C16 -1.3(2) . . . . ?
Cu1 N3 C17 C18 179.74(16) . . . . ?
Cu1 N3 C21 C20 178.40(16) . . . . ?
Cu2 N4 C22 C23 -172.50(17) . . . . ?
Cu2 N4 C26 C25 175.87(17) . . . . ?
Cu2 N4 C26 C27 -3.0(2) . . . . ?
Cu2 N5 C27 C26 0.8(2) . . . . ?
Cu2 N5 C27 C28 -176.56(15) . . . . ?
Cu2 N5 C37 C36 174.81(15) . . . . ?
Cu2 N5 C37 C38 -5.2(2) . . . . ?
Cu2 N6 C38 C37 2.7(2) . . . . ?
Cu2 N6 C38 C39 -177.57(17) . . . . ?
Cu2 N6 C42 C41 176.28(17) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
N1 C5 C6 N2 4.3(3) . . . . ?
N1 C5 C6 C7 -173.0(2) . . . . ?
N2 C6 C7 C8 0.2(3) . . . . ?
N2 C16 C17 N3 1.4(3) . . . . ?
N2 C16 C17 C18 -179.7(2) . . . . ?
N3 C17 C18 C19 2.6(3) . . . . ?
N4 C22 C23 C24 -2.3(4) . . . . ?
N4 C26 C27 N5 1.5(3) . . . . ?
N4 C26 C27 C28 178.7(2) . . . . ?
N5 C27 C28 C29 1.8(3) . . . . ?
N5 C37 C38 N6 1.4(3) . . . . ?
N5 C37 C38 C39 -178.4(2) . . . . ?
N6 C38 C39 C40 0.8(3) . . . . ?
C1 N1 C5 C4 -1.9(3) . . . . ?
C1 N1 C5 C6 176.89(18) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 C6 -177.6(2) . . . . ?
C4 C5 C6 N2 -177.0(2) . . . . ?
C4 C5 C6 C7 5.7(3) . . . . ?
C5 N1 C1 C2 1.1(3) . . . . ?
C5 C6 C7 C8 177.4(2) . . . . ?
C6 N2 C16 C15 0.7(3) . . . . ?
C6 N2 C16 C17 -178.31(19) . . . . ?
C6 C7 C8 C9 -177.90(19) . . . . ?
C6 C7 C8 C15 1.2(3) . . . . ?
C7 C8 C9 C10 -24.5(3) . . . . ?
C7 C8 C9 C14 155.0(2) . . . . ?
C7 C8 C15 C16 -1.6(3) . . . . ?
C8 C9 C10 C11 -179.6(2) . . . . ?
C8 C9 C14 C13 -178.6(2) . . . . ?
C8 C15 C16 N2 0.7(3) . . . . ?
C8 C15 C16 C17 179.6(2) . . . . ?
C9 C8 C15 C16 177.42(19) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 C9 -1.9(4) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C15 C8 C9 C10 156.5(2) . . . . ?
C15 C8 C9 C14 -24.0(3) . . . . ?
C15 C16 C17 N3 -177.55(19) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 N2 C6 C5 -178.69(18) . . . . ?
C16 N2 C6 C7 -1.2(3) . . . . ?
C16 C17 C18 C19 -176.2(2) . . . . ?
C17 N3 C21 C20 1.1(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 N3 0.5(3) . . . . ?
C21 N3 C17 C16 176.26(19) . . . . ?
C21 N3 C17 C18 -2.7(3) . . . . ?
C22 N4 C26 C25 1.9(3) . . . . ?
C22 N4 C26 C27 -177.03(19) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 N4 -3.0(3) . . . . ?
C24 C25 C26 C27 175.8(2) . . . . ?
C25 C26 C27 N5 -177.3(2) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 N4 C22 C23 0.8(3) . . . . ?
C26 C27 C28 C29 -175.2(2) . . . . ?
C27 N5 C37 C36 -3.2(3) . . . . ?
C27 N5 C37 C38 176.82(18) . . . . ?
C27 C28 C29 C30 176.99(19) . . . . ?
C27 C28 C29 C36 -3.2(3) . . . . ?
C28 C29 C30 C31 32.4(3) . . . . ?
C28 C29 C30 C35 -149.8(2) . . . . ?
C28 C29 C36 C37 1.5(3) . . . . ?
C29 C30 C31 C32 176.0(2) . . . . ?
C29 C30 C35 C34 -177.2(2) . . . . ?
C29 C36 C37 N5 1.7(3) . . . . ?
C29 C36 C37 C38 -178.36(19) . . . . ?
C30 C29 C36 C37 -178.65(19) . . . . ?
C30 C31 C32 C33 1.6(3) . . . . ?
C31 C30 C35 C34 0.6(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C30 0.9(3) . . . . ?
C35 C30 C31 C32 -1.9(3) . . . . ?
C36 C29 C30 C31 -147.4(2) . . . . ?
C36 C29 C30 C35 30.4(3) . . . . ?
C36 C37 C38 N6 -178.6(2) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C37 N5 C27 C26 178.79(18) . . . . ?
C37 N5 C27 C28 1.4(3) . . . . ?
C37 C38 C39 C40 -179.4(2) . . . . ?
C38 N6 C42 C41 -0.1(3) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C40 C41 C42 N6 0.9(4) . . . . ?
C42 N6 C38 C37 179.42(18) . . . . ?
C42 N6 C38 C39 -0.8(3) . . . . ?
