#------------------------------------------------------------------------------
#$Date: 2022-09-29 04:24:05 +0300 (Thu, 29 Sep 2022) $
#$Revision: 278263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245589.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_7245589
loop_
_publ_author_name
'Malik, Magdalena'
'Świtlicka, Anna'
'Bieńko, Alina'
'Komarnicka, Urszula K.'
'Bieńko, Dariusz C.'
'Kozieł, Sandra'
'Kyzioł, Agnieszka'
'Mazur, Tomasz'
'Machura, Barbara'
_publ_section_title
;
 Copper(ii) complexes with 2-ethylpyridine and related hydroxyl pyridine
 derivatives: structural, spectroscopic, magnetic and anticancer in vitro
 studies
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              27648
_journal_page_last               27665
_journal_paper_doi               10.1039/D2RA05133H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C28 H36 Cl6 Cu4 N4 O'
_chemical_formula_sum            'C28 H36 Cl6 Cu4 N4 O'
_chemical_formula_weight         911.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.620(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7450(7)
_cell_length_b                   11.9340(6)
_cell_length_c                   18.8133(9)
_cell_measurement_reflns_used    7161
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4930
_cell_measurement_theta_min      3.7230
_cell_volume                     3653.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  51.00   1.00   71.89    --    9.90 -99.00   0.00   50
  2  ω    -23.00  39.00   1.00   71.89    --    9.90  77.00 -90.00   62
  3  ω    -28.00  48.00   1.00   71.89    --  -11.54  38.00  60.00   76
  4  ω    -76.00   5.00   1.00   71.89    --  -11.54 -19.00-150.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25795
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.523
_diffrn_reflns_theta_min         3.394
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0392
_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)+(0.0299P)²+1.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5788
_reflns_number_total             8883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05133h2.cif
_cod_data_source_block           cuk1_2
_cod_database_code               7245589
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C20A(0.5) H20A(0.5) H20B(0.5) C21A(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C20B(0.5) H20C(0.5) H20D(0.5) C21B(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C27(H27A,H27B), C20A(H20A,H20B), C20B(H20C,H20D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C21A(H21A,H21B,
 H21C), C21B(H21D,H21E,H21F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.64975(2) 0.76354(4) 0.01741(2) 0.04322(11) Uani 1 1 d . . . . .
Cu2 Cu 0.82227(2) 0.75158(4) -0.01607(2) 0.04335(11) Uani 1 1 d . . . . .
Cu3 Cu 0.66001(2) 0.72455(3) -0.14209(2) 0.04352(11) Uani 1 1 d . . . . .
Cu4 Cu 0.70440(2) 0.95299(3) -0.06830(2) 0.04220(11) Uani 1 1 d . . . . .
Cl1 Cl 0.77664(5) 0.77145(9) 0.10139(5) 0.0579(2) Uani 1 1 d . . . . .
Cl2 Cl 0.81500(5) 0.65018(9) -0.12261(5) 0.0676(3) Uani 1 1 d . . . . .
Cl3 Cl 0.59722(6) 0.61078(8) -0.06655(5) 0.0609(2) Uani 1 1 d . . . . .
Cl4 Cl 0.68001(5) 0.88806(8) -0.20419(4) 0.0520(2) Uani 1 1 d . . . . .
Cl5 Cl 0.84680(5) 0.96330(7) -0.02249(5) 0.0503(2) Uani 1 1 d . . . . .
Cl6 Cl 0.56923(5) 0.92261(8) -0.05163(5) 0.0557(2) Uani 1 1 d . . . . .
O1 O 0.71219(11) 0.79571(17) -0.05293(10) 0.0356(5) Uani 1 1 d . . . . .
N1 N 0.58931(15) 0.7447(2) 0.09581(15) 0.0473(7) Uani 1 1 d . . . . .
N2 N 0.93457(14) 0.7015(2) 0.03071(13) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.59962(15) 0.6428(2) -0.22921(14) 0.0446(7) Uani 1 1 d . . . . .
N4 N 0.69403(15) 1.1168(2) -0.08140(16) 0.0473(7) Uani 1 1 d . . . . .
C1 C 0.55098(19) 0.8362(3) 0.11270(19) 0.0533(9) Uani 1 1 d . . . . .
H1 H 0.548490 0.899200 0.083182 0.064 Uiso 1 1 calc R U . . .
C2 C 0.5154(2) 0.8417(4) 0.1710(2) 0.0690(11) Uani 1 1 d . . . . .
H2 H 0.490738 0.907460 0.181607 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5170(3) 0.7489(5) 0.2130(2) 0.0812(14) Uani 1 1 d . . . . .
H3 H 0.492815 0.749772 0.252714 0.097 Uiso 1 1 calc R U . . .
C4 C 0.5544(3) 0.6543(4) 0.1962(2) 0.0810(13) Uani 1 1 d . . . . .
H4 H 0.555027 0.590030 0.224201 0.097 Uiso 1 1 calc R U . . .
C5 C 0.5918(2) 0.6531(3) 0.1375(2) 0.0589(10) Uani 1 1 d . . . . .
C6 C 0.6357(3) 0.5503(4) 0.1215(2) 0.0786(12) Uani 1 1 d . . . . .
H6A H 0.658241 0.564536 0.079338 0.094 Uiso 1 1 calc R U . . .
H6B H 0.596433 0.489467 0.108956 0.094 Uiso 1 1 calc R U . . .
C7 C 0.7044(3) 0.5142(5) 0.1849(3) 0.1064(18) Uani 1 1 d . . . . .
H7A H 0.727592 0.445127 0.172946 0.160 Uiso 1 1 calc R U . . .
H7B H 0.683085 0.503538 0.227558 0.160 Uiso 1 1 calc R U . . .
H7C H 0.746194 0.570947 0.194581 0.160 Uiso 1 1 calc R U . . .
C8 C 0.9973(2) 0.7709(3) 0.03151(19) 0.0522(9) Uani 1 1 d . . . . .
H8 H 0.986238 0.840133 0.008577 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0777(2) 0.7449(4) 0.0647(2) 0.0650(11) Uani 1 1 d . . . . .
H9 H 1.120020 0.795356 0.064865 0.078 Uiso 1 1 calc R U . . .
C10 C 1.0928(2) 0.6426(4) 0.0974(2) 0.0690(12) Uani 1 1 d . . . . .
H10 H 1.146285 0.622381 0.120380 0.083 Uiso 1 1 calc R U . . .
C11 C 1.0304(2) 0.5708(4) 0.0963(2) 0.0645(11) Uani 1 1 d . . . . .
H11 H 1.040972 0.500832 0.118321 0.077 Uiso 1 1 calc R U . . .
C12 C 0.94990(19) 0.6011(3) 0.06240(17) 0.0490(9) Uani 1 1 d . . . . .
C13 C 0.8785(2) 0.5243(3) 0.0593(2) 0.0659(11) Uani 1 1 d . . . . .
H13A H 0.855923 0.504490 0.008499 0.079 Uiso 1 1 calc R U . . .
H13B H 0.836423 0.565590 0.075906 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8954(3) 0.4181(5) 0.1028(3) 0.1093(18) Uani 1 1 d . . . . .
H14A H 0.935710 0.374772 0.086093 0.164 Uiso 1 1 calc R U . . .
H14B H 0.845542 0.375552 0.096515 0.164 Uiso 1 1 calc R U . . .
H14C H 0.915692 0.435906 0.153591 0.164 Uiso 1 1 calc R U . . .
C15 C 0.6375(2) 0.5600(3) -0.25556(17) 0.0476(8) Uani 1 1 d . . . . .
H15 H 0.693085 0.548398 -0.235067 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5990(2) 0.4914(3) -0.31105(18) 0.0575(10) Uani 1 1 d . . . . .
H16 H 0.627437 0.434155 -0.327952 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5170(2) 0.5093(4) -0.34125(19) 0.0609(10) Uani 1 1 d . . . . .
H17 H 0.488768 0.463865 -0.379038 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4774(2) 0.5938(4) -0.3156(2) 0.0593(10) Uani 1 1 d . . . . .
H18 H 0.421964 0.606750 -0.336044 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5195(2) 0.6605(3) -0.2591(2) 0.0576(10) Uani 1 1 d . . . . .
C22 C 0.69954(19) 1.1597(3) -0.1462(2) 0.0535(9) Uani 1 1 d . . . . .
H22 H 0.706991 1.110404 -0.182368 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6948(2) 1.2707(3) -0.1615(2) 0.0651(11) Uani 1 1 d . . . . .
H23 H 0.699993 1.296831 -0.206785 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6824(3) 1.3429(4) -0.1096(3) 0.0811(13) Uani 1 1 d . . . . .
H24 H 0.678235 1.419542 -0.118750 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6762(3) 1.3011(4) -0.0437(3) 0.0816(13) Uani 1 1 d . . . . .
H25 H 0.667189 1.349898 -0.007819 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6831(2) 1.1879(4) -0.0293(2) 0.0632(10) Uani 1 1 d . . . . .
C27 C 0.6778(4) 1.1415(5) 0.0448(3) 0.1099(19) Uani 1 1 d . . . . .
H27A H 0.630839 1.176038 0.057986 0.132 Uiso 1 1 calc R U . . .
H27B H 0.666356 1.061904 0.038996 0.132 Uiso 1 1 calc R U . . .
C28 C 0.7445(6) 1.1550(9) 0.1025(4) 0.210(4) Uani 1 1 d . . . . .
H28A H 0.767694 1.228083 0.100112 0.316 Uiso 1 1 calc R U . . .
H28B H 0.784941 1.098974 0.100045 0.316 Uiso 1 1 calc R U . . .
H28C H 0.727626 1.147344 0.147564 0.316 Uiso 1 1 calc R U . . .
C20A C 0.4828(6) 0.7663(10) -0.2437(6) 0.054(3) Uani 0.5 1 d . . P A 1
H20A H 0.462377 0.807006 -0.288924 0.065 Uiso 0.5 1 calc R U P A 1
H20B H 0.524129 0.812034 -0.211874 0.065 Uiso 0.5 1 calc R U P A 1
C21A C 0.4119(6) 0.7435(9) -0.2067(5) 0.078(3) Uani 0.5 1 d . . P A 1
H21A H 0.370813 0.698774 -0.238478 0.117 Uiso 0.5 1 calc R U P A 1
H21B H 0.388074 0.813377 -0.196969 0.117 Uiso 0.5 1 calc R U P A 1
H21C H 0.432380 0.704234 -0.161580 0.117 Uiso 0.5 1 calc R U P A 1
C20B C 0.4699(8) 0.7381(11) -0.2144(7) 0.071(3) Uani 0.5 1 d . . P A 2
H20C H 0.421432 0.698534 -0.208219 0.086 Uiso 0.5 1 calc R U P A 2
H20D H 0.504314 0.753441 -0.166210 0.086 Uiso 0.5 1 calc R U P A 2
C21B C 0.4460(7) 0.8411(10) -0.2515(5) 0.098(3) Uani 0.5 1 d . . P A 2
H21D H 0.493827 0.879398 -0.258764 0.147 Uiso 0.5 1 calc R U P A 2
H21E H 0.418670 0.887033 -0.222619 0.147 Uiso 0.5 1 calc R U P A 2
H21F H 0.409333 0.826208 -0.297990 0.147 Uiso 0.5 1 calc R U 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 0.0033 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
Cl1 Cu1 Cu4 89.38(3) . . ?
Cl1 Cu1 Cl3 126.99(4) . . ?
Cl1 Cu1 Cl6 127.84(4) . . ?
Cl3 Cu1 Cu4 108.69(3) . . ?
Cl3 Cu1 Cl6 99.36(4) . . ?
Cl6 Cu1 Cu4 49.79(2) . . ?
O1 Cu1 Cu4 36.90(6) . . ?
O1 Cu1 Cl1 84.33(6) . . ?
O1 Cu1 Cl3 82.77(6) . . ?
O1 Cu1 Cl6 78.70(6) . . ?
O1 Cu1 N1 174.07(11) . . ?
N1 Cu1 Cu4 138.33(9) . . ?
N1 Cu1 Cl1 92.51(8) . . ?
N1 Cu1 Cl3 103.12(9) . . ?
N1 Cu1 Cl6 99.47(8) . . ?
Cl1 Cu2 Cl5 91.93(3) . . ?
Cl2 Cu2 Cl1 147.54(4) . . ?
Cl2 Cu2 Cl5 116.69(4) . . ?
O1 Cu2 Cl1 79.85(6) . . ?
O1 Cu2 Cl2 88.85(6) . . ?
O1 Cu2 Cl5 82.02(7) . . ?
O1 Cu2 N2 174.81(10) . . ?
N2 Cu2 Cl1 95.26(8) . . ?
N2 Cu2 Cl2 94.47(8) . . ?
N2 Cu2 Cl5 99.97(9) . . ?
Cl3 Cu3 Cl2 106.16(4) . . ?
Cl4 Cu3 Cl2 95.54(4) . . ?
Cl4 Cu3 Cl3 155.37(4) . . ?
O1 Cu3 Cl2 78.37(6) . . ?
O1 Cu3 Cl3 84.48(6) . . ?
O1 Cu3 Cl4 88.74(7) . . ?
O1 Cu3 N3 174.54(10) . . ?
N3 Cu3 Cl2 103.90(8) . . ?
N3 Cu3 Cl3 90.11(8) . . ?
N3 Cu3 Cl4 95.93(8) . . ?
Cl4 Cu4 Cu1 107.54(3) . . ?
Cl5 Cu4 Cu1 104.57(3) . . ?
Cl5 Cu4 Cl4 106.69(3) . . ?
Cl5 Cu4 Cl6 151.16(4) . . ?
Cl6 Cu4 Cu1 53.40(2) . . ?
Cl6 Cu4 Cl4 98.58(3) . . ?
O1 Cu4 Cu1 37.12(6) . . ?
O1 Cu4 Cl4 81.08(6) . . ?
O1 Cu4 Cl5 88.19(6) . . ?
O1 Cu4 Cl6 82.12(6) . . ?
O1 Cu4 N4 177.88(10) . . ?
N4 Cu4 Cu1 140.76(8) . . ?
N4 Cu4 Cl4 100.54(9) . . ?
N4 Cu4 Cl5 92.64(8) . . ?
N4 Cu4 Cl6 96.24(8) . . ?
Cu1 Cl1 Cu2 79.50(3) . . ?
Cu2 Cl2 Cu3 78.34(3) . . ?
Cu3 Cl3 Cu1 79.49(3) . . ?
Cu3 Cl4 Cu4 76.48(3) . . ?
Cu4 Cl5 Cu2 78.76(3) . . ?
Cu4 Cl6 Cu1 76.81(3) . . ?
Cu2 O1 Cu1 109.66(9) . . ?
Cu2 O1 Cu3 113.99(10) . . ?
Cu2 O1 Cu4 110.99(10) . . ?
Cu3 O1 Cu1 108.01(9) . . ?
Cu4 O1 Cu1 105.97(9) . . ?
Cu4 O1 Cu3 107.86(9) . . ?
C1 N1 Cu1 116.0(2) . . ?
C5 N1 Cu1 125.2(3) . . ?
C5 N1 C1 118.4(3) . . ?
C8 N2 Cu2 118.8(2) . . ?
C8 N2 C12 118.9(3) . . ?
C12 N2 Cu2 122.3(2) . . ?
C15 N3 Cu3 118.8(2) . . ?
C15 N3 C19 118.5(3) . . ?
C19 N3 Cu3 122.5(2) . . ?
C22 N4 Cu4 117.8(2) . . ?
C26 N4 Cu4 123.9(3) . . ?
C26 N4 C22 118.2(3) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.9(4) . . ?
N1 C5 C6 119.9(3) . . ?
C4 C5 C6 120.2(4) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.1(4) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8 118.4 . . ?
N2 C8 C9 123.1(4) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
N2 C12 C11 120.0(3) . . ?
N2 C12 C13 117.6(3) . . ?
C11 C12 C13 122.4(4) . . ?
C12 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
C12 C13 C14 116.7(4) . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15 118.3 . . ?
N3 C15 C16 123.4(3) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.0(4) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
N3 C19 C18 120.6(4) . . ?
N3 C19 C20A 118.5(5) . . ?
N3 C19 C20B 117.3(5) . . ?
C18 C19 C20A 119.2(5) . . ?
C18 C19 C20B 120.2(6) . . ?
N4 C22 H22 118.2 . . ?
N4 C22 C23 123.5(4) . . ?
C23 C22 H22 118.2 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(4) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
N4 C26 C25 119.7(4) . . ?
N4 C26 C27 119.2(4) . . ?
C25 C26 C27 121.1(4) . . ?
C26 C27 H27A 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 C26 118.0(6) . . ?
C28 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C20A H20A 109.6 . . ?
C19 C20A H20B 109.6 . . ?
C19 C20A C21A 110.1(9) . . ?
H20A C20A H20B 108.2 . . ?
C21A C20A H20A 109.6 . . ?
C21A C20A H20B 109.6 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C20B H20C 109.4 . . ?
C19 C20B H20D 109.4 . . ?
H20C C20B H20D 108.0 . . ?
C21B C20B C19 111.2(11) . . ?
C21B C20B H20C 109.4 . . ?
C21B C20B H20D 109.4 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 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 Cu4 3.0404(6) . ?
Cu1 Cl1 2.3320(9) . ?
Cu1 Cl3 2.4366(10) . ?
Cu1 Cl6 2.5068(9) . ?
Cu1 O1 1.9086(19) . ?
Cu1 N1 1.988(3) . ?
Cu2 Cl1 2.5136(9) . ?
Cu2 Cl2 2.3199(9) . ?
Cu2 Cl5 2.5672(10) . ?
Cu2 O1 1.8853(18) . ?
Cu2 N2 1.972(2) . ?
Cu3 Cl2 2.6850(9) . ?
Cu3 Cl3 2.3817(10) . ?
Cu3 Cl4 2.3385(10) . ?
Cu3 O1 1.8994(19) . ?
Cu3 N3 1.970(3) . ?
Cu4 Cl4 2.6099(9) . ?
Cu4 Cl5 2.3400(8) . ?
Cu4 Cl6 2.3848(9) . ?
Cu4 O1 1.899(2) . ?
Cu4 N4 1.973(3) . ?
N1 C1 1.342(4) . ?
N1 C5 1.340(4) . ?
N2 C8 1.335(4) . ?
N2 C12 1.336(4) . ?
N3 C15 1.332(4) . ?
N3 C19 1.344(4) . ?
N4 C22 1.344(4) . ?
N4 C26 1.341(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.357(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(5) . ?
C5 C6 1.498(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.513(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.349(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C12 C13 1.496(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.500(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.364(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.356(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(5) . ?
C19 C20A 1.462(12) . ?
C19 C20B 1.606(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.355(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.355(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(6) . ?
C26 C27 1.521(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.372(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A C21A 1.535(11) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C20B C21B 1.423(15) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
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 Cu4 O1 Cu2 -119.00(13) . . . . ?
Cu1 Cu4 O1 Cu3 115.47(12) . . . . ?
Cu1 N1 C1 C2 -171.6(3) . . . . ?
Cu1 N1 C5 C4 172.6(3) . . . . ?
Cu1 N1 C5 C6 -6.5(5) . . . . ?
Cu2 N2 C8 C9 178.0(3) . . . . ?
Cu2 N2 C12 C11 -178.4(2) . . . . ?
Cu2 N2 C12 C13 2.1(4) . . . . ?
Cu3 N3 C15 C16 173.5(3) . . . . ?
Cu3 N3 C19 C18 -173.5(3) . . . . ?
Cu3 N3 C19 C20A 21.2(6) . . . . ?
Cu3 N3 C19 C20B -9.0(7) . . . . ?
Cu4 N4 C22 C23 -178.9(3) . . . . ?
Cu4 N4 C26 C25 -179.8(3) . . . . ?
Cu4 N4 C26 C27 -0.3(5) . . . . ?
Cl1 Cu2 O1 Cu1 -21.79(8) . . . . ?
Cl1 Cu2 O1 Cu3 -143.01(11) . . . . ?
Cl1 Cu2 O1 Cu4 94.96(9) . . . . ?
Cl2 Cu2 O1 Cu1 127.64(9) . . . . ?
Cl2 Cu2 O1 Cu3 6.41(10) . . . . ?
Cl2 Cu2 O1 Cu4 -115.61(9) . . . . ?
Cl2 Cu3 O1 Cu1 -127.79(9) . . . . ?
Cl2 Cu3 O1 Cu2 -5.65(9) . . . . ?
Cl2 Cu3 O1 Cu4 118.08(9) . . . . ?
Cl3 Cu3 O1 Cu1 -20.00(8) . . . . ?
Cl3 Cu3 O1 Cu2 102.14(10) . . . . ?
Cl3 Cu3 O1 Cu4 -134.13(8) . . . . ?
Cl4 Cu3 O1 Cu1 136.29(8) . . . . ?
Cl4 Cu3 O1 Cu2 -101.57(10) . . . . ?
Cl4 Cu3 O1 Cu4 22.16(8) . . . . ?
Cl4 Cu4 O1 Cu1 -135.48(8) . . . . ?
Cl4 Cu4 O1 Cu2 105.53(9) . . . . ?
Cl4 Cu4 O1 Cu3 -20.00(7) . . . . ?
Cl5 Cu2 O1 Cu1 -115.21(9) . . . . ?
Cl5 Cu2 O1 Cu3 123.57(10) . . . . ?
Cl5 Cu2 O1 Cu4 1.55(8) . . . . ?
Cl5 Cu4 O1 Cu1 117.31(8) . . . . ?
Cl5 Cu4 O1 Cu2 -1.68(8) . . . . ?
Cl5 Cu4 O1 Cu3 -127.21(8) . . . . ?
Cl6 Cu4 O1 Cu1 -35.45(7) . . . . ?
Cl6 Cu4 O1 Cu2 -154.44(9) . . . . ?
Cl6 Cu4 O1 Cu3 80.03(8) . . . . ?
N1 C1 C2 C3 -1.8(6) . . . . ?
N1 C5 C6 C7 121.0(4) . . . . ?
N2 C8 C9 C10 0.7(6) . . . . ?
N2 C12 C13 C14 -172.8(4) . . . . ?
N3 C15 C16 C17 0.2(5) . . . . ?
N3 C19 C20A C21A -120.7(7) . . . . ?
N3 C19 C20B C21B 112.2(9) . . . . ?
N4 C22 C23 C24 -1.2(6) . . . . ?
N4 C26 C27 C28 104.9(7) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
C1 N1 C5 C6 -178.5(3) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 N1 -1.7(6) . . . . ?
C3 C4 C5 C6 177.5(4) . . . . ?
C4 C5 C6 C7 -58.1(5) . . . . ?
C5 N1 C1 C2 1.1(5) . . . . ?
C8 N2 C12 C11 0.7(5) . . . . ?
C8 N2 C12 C13 -178.8(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 N2 0.1(5) . . . . ?
C10 C11 C12 C13 179.6(4) . . . . ?
C11 C12 C13 C14 7.7(6) . . . . ?
C12 N2 C8 C9 -1.1(5) . . . . ?
C15 N3 C19 C18 0.4(5) . . . . ?
C15 N3 C19 C20A -165.0(6) . . . . ?
C15 N3 C19 C20B 164.8(6) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 N3 0.2(6) . . . . ?
C17 C18 C19 C20A 165.4(6) . . . . ?
C17 C18 C19 C20B -163.9(6) . . . . ?
C18 C19 C20A C21A 73.7(9) . . . . ?
C18 C19 C20B C21B -83.2(11) . . . . ?
C19 N3 C15 C16 -0.6(5) . . . . ?
C22 N4 C26 C25 1.3(5) . . . . ?
C22 N4 C26 C27 -179.2(4) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 N4 -1.7(7) . . . . ?
C24 C25 C26 C27 178.9(5) . . . . ?
C25 C26 C27 C28 -75.7(8) . . . . ?
C26 N4 C22 C23 0.1(5) . . . . ?
