#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303191.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_4303191
loop_
_publ_author_name
'Daniel L. Reger'
'Agota Debreczeni'
'Bryn Reinecke'
'Vitaly Rassolov'
'Mark D. Smith'
'Radu F. Semeniuc'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
Highly Organized Structures and Unusual Magnetic Properties of Paddlewheel
Copper(II) Carboxylate Dimers Containing the π-π Stacking,
1,8-Naphthalimide Synthon
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8911
_journal_page_last               8924
_journal_paper_doi               10.1021/ic901138h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C74 H58 Cu2 N6 O16, 2(C H2 Cl2)'
_chemical_formula_sum            'C76 H62 Cl4 Cu2 N6 O16'
_chemical_formula_weight         1584.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.6330(10)
_cell_angle_beta                 93.8260(10)
_cell_angle_gamma                108.8280(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3864(4)
_cell_length_b                   12.7283(5)
_cell_length_c                   14.2234(6)
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.006
_cell_measurement_theta_min      2.219
_cell_volume                     1689.36(12)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18400
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0350
_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)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                4948
_reflns_number_total             5989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901138h_si_001_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303191
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59258(3) 0.44892(2) 0.505286(19) 0.01963(9) Uani 1 1 d . . .
C1 C 0.4479(2) 0.2838(2) 0.98946(17) 0.0235(5) Uani 1 1 d . . .
C2 C 0.5337(2) 0.25110(19) 1.05406(17) 0.0212(5) Uani 1 1 d . . .
C3 C 0.5928(2) 0.16675(19) 1.01313(17) 0.0203(5) Uani 1 1 d . . .
C4 C 0.5658(2) 0.10990(19) 0.90960(16) 0.0212(5) Uani 1 1 d . . .
C5 C 0.4721(2) 0.1363(2) 0.84380(18) 0.0253(5) Uani 1 1 d . . .
C6 C 0.5603(2) 0.3048(2) 1.15478(17) 0.0245(5) Uani 1 1 d . . .
H6 H 0.5199 0.3608 1.1823 0.029 Uiso 1 1 calc R . .
C7 C 0.6464(3) 0.2777(2) 1.21721(18) 0.0288(6) Uani 1 1 d . . .
H7 H 0.6641 0.3158 1.2866 0.035 Uiso 1 1 calc R . .
C8 C 0.7054(2) 0.1967(2) 1.17900(17) 0.0274(6) Uani 1 1 d . . .
H8 H 0.7636 0.1790 1.2221 0.033 Uiso 1 1 calc R . .
C9 C 0.6802(2) 0.1393(2) 1.07603(17) 0.0217(5) Uani 1 1 d . . .
C10 C 0.7397(2) 0.0558(2) 1.03267(18) 0.0245(5) Uani 1 1 d . . .
H10 H 0.7982 0.0360 1.0736 0.029 Uiso 1 1 calc R . .
C11 C 0.7134(2) 0.0037(2) 0.93245(18) 0.0259(6) Uani 1 1 d . . .
H11 H 0.7549 -0.0514 0.9045 0.031 Uiso 1 1 calc R . .
C12 C 0.6262(2) 0.0299(2) 0.87004(18) 0.0249(5) Uani 1 1 d . . .
H12 H 0.6087 -0.0075 0.8006 0.030 Uiso 1 1 calc R . .
C13 C 0.3302(2) 0.2523(2) 0.82309(18) 0.0258(6) Uani 1 1 d . . .
H13A H 0.2673 0.2835 0.8616 0.031 Uiso 1 1 calc R . .
H13B H 0.2729 0.1812 0.7691 0.031 Uiso 1 1 calc R . .
C14 C 0.4147(2) 0.3425(2) 0.77864(17) 0.0244(5) Uani 1 1 d . . .
H14A H 0.4771 0.3111 0.7398 0.029 Uiso 1 1 calc R . .
H14B H 0.4723 0.4134 0.8326 0.029 Uiso 1 1 calc R . .
C15 C 0.3230(2) 0.3750(2) 0.71146(17) 0.0232(5) Uani 1 1 d . . .
H15A H 0.2431 0.3040 0.6751 0.028 Uiso 1 1 calc R . .
H15B H 0.2869 0.4311 0.7535 0.028 Uiso 1 1 calc R . .
C16 C 0.3941(2) 0.42792(19) 0.63722(16) 0.0203(5) Uani 1 1 d . . .
C17 C 0.0662(2) 0.2125(2) -0.00077(18) 0.0249(5) Uani 1 1 d . . .
C18 C -0.0167(2) 0.2275(2) -0.08118(17) 0.0239(5) Uani 1 1 d . . .
C19 C -0.0875(2) 0.3066(2) -0.05910(17) 0.0236(5) Uani 1 1 d . . .
C20 C -0.0816(2) 0.3715(2) 0.04040(18) 0.0237(5) Uani 1 1 d . . .
C21 C 0.0068(2) 0.3619(2) 0.12128(18) 0.0253(6) Uani 1 1 d . . .
C22 C -0.0229(3) 0.1656(2) -0.17819(18) 0.0332(6) Uani 1 1 d . . .
H22 H 0.0229 0.1110 -0.1927 0.040 Uiso 1 1 calc R . .
C23 C -0.0960(3) 0.1826(3) -0.2553(2) 0.0408(7) Uani 1 1 d . . .
H23 H -0.0974 0.1409 -0.3220 0.049 Uiso 1 1 calc R . .
C24 C -0.1656(3) 0.2585(3) -0.2358(2) 0.0414(7) Uani 1 1 d . . .
H24 H -0.2148 0.2691 -0.2892 0.050 Uiso 1 1 calc R . .
C25 C -0.1651(2) 0.3214(2) -0.13739(19) 0.0303(6) Uani 1 1 d . . .
C26 C -0.2362(3) 0.4000(2) -0.1123(2) 0.0377(7) Uani 1 1 d . . .
H26 H -0.2883 0.4113 -0.1637 0.045 Uiso 1 1 calc R . .
C27 C -0.2321(3) 0.4599(2) -0.0164(2) 0.0394(7) Uani 1 1 d . . .
H27 H -0.2827 0.5108 -0.0015 0.047 Uiso 1 1 calc R . .
C28 C -0.1527(2) 0.4464(2) 0.0609(2) 0.0307(6) Uani 1 1 d . . .
H28 H -0.1487 0.4895 0.1276 0.037 Uiso 1 1 calc R . .
C29 C 0.1824(2) 0.2888(2) 0.17280(17) 0.0274(6) Uani 1 1 d . . .
H29A H 0.2281 0.3701 0.2166 0.033 Uiso 1 1 calc R . .
H29B H 0.2540 0.2633 0.1414 0.033 Uiso 1 1 calc R . .
C30 C 0.1216(2) 0.2119(2) 0.23551(17) 0.0275(6) Uani 1 1 d . . .
H30A H 0.0625 0.1334 0.1918 0.033 Uiso 1 1 calc R . .
H30B H 0.0631 0.2455 0.2770 0.033 Uiso 1 1 calc R . .
C31 C 0.2356(3) 0.2013(2) 0.30203(17) 0.0283(6) Uani 1 1 d . . .
H31A H 0.1917 0.1477 0.3393 0.034 Uiso 1 1 calc R . .
H31B H 0.2905 0.1645 0.2591 0.034 Uiso 1 1 calc R . .
C32 C 0.3335(2) 0.3137(2) 0.37546(16) 0.0227(5) Uani 1 1 d . . .
C33 C 0.8700(3) 0.4280(2) 0.56796(19) 0.0323(6) Uani 1 1 d . . .
H33 H 0.8861 0.5046 0.6100 0.039 Uiso 1 1 calc R . .
C34 C 0.9771(3) 0.3851(3) 0.5664(2) 0.0420(7) Uani 1 1 d . . .
H34 H 1.0643 0.4311 0.6070 0.050 Uiso 1 1 calc R . .
C35 C 0.9544(3) 0.2751(3) 0.5051(2) 0.0491(8) Uani 1 1 d . . .
H35 H 1.0266 0.2443 0.5013 0.059 Uiso 1 1 calc R . .
C36 C 0.8263(3) 0.2101(3) 0.4492(2) 0.0417(7) Uani 1 1 d . . .
H36 H 0.8078 0.1331 0.4071 0.050 Uiso 1 1 calc R . .
C37 C 0.7250(3) 0.2583(2) 0.45518(19) 0.0316(6) Uani 1 1 d . . .
H37 H 0.6363 0.2128 0.4165 0.038 Uiso 1 1 calc R . .
N1 N 0.41846(19) 0.22138(17) 0.88830(14) 0.0219(4) Uani 1 1 d . . .
N2 N 0.08010(19) 0.28690(17) 0.09473(14) 0.0231(4) Uani 1 1 d . . .
N3 N 0.74536(19) 0.36632(17) 0.51293(14) 0.0229(4) Uani 1 1 d . . .
O1 O 0.40360(18) 0.36208(14) 1.02029(12) 0.0307(4) Uani 1 1 d . . .
O2 O 0.44159(19) 0.08725(16) 0.75489(12) 0.0366(5) Uani 1 1 d . . .
O3 O 0.49780(17) 0.40403(15) 0.61179(12) 0.0322(4) Uani 1 1 d . . .
O4 O 0.34212(16) 0.48935(14) 0.60322(11) 0.0238(4) Uani 1 1 d . . .
O5 O 0.12438(18) 0.14198(15) -0.01567(13) 0.0347(4) Uani 1 1 d . . .
O6 O 0.01893(18) 0.41795(15) 0.20781(12) 0.0348(4) Uani 1 1 d . . .
O7 O 0.44895(16) 0.31337(14) 0.40844(12) 0.0280(4) Uani 1 1 d . . .
O8 O 0.29376(17) 0.39915(14) 0.39957(12) 0.0302(4) Uani 1 1 d . . .
C38 C 0.3592(3) 0.1025(2) 0.52747(19) 0.0390(7) Uani 1 1 d . . .
H38A H 0.4085 0.1862 0.5364 0.047 Uiso 1 1 calc R . .
H38B H 0.3973 0.0833 0.5836 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.38659(7) 0.01758(6) 0.41546(5) 0.04107(18) Uani 1 1 d . . .
Cl2 Cl 0.18079(8) 0.07648(7) 0.52776(6) 0.0481(2) 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'
Cu Cu 0.3201 1.2651 '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'
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
O8 Cu1 O7 167.47(6) 2_666 . ?
O8 Cu1 O3 89.95(7) 2_666 . ?
O7 Cu1 O3 88.57(7) . . ?
O8 Cu1 O4 88.72(7) 2_666 2_666 ?
O7 Cu1 O4 90.04(7) . 2_666 ?
O3 Cu1 O4 167.50(6) . 2_666 ?
O8 Cu1 N3 95.72(7) 2_666 . ?
O7 Cu1 N3 96.80(7) . . ?
O3 Cu1 N3 97.28(7) . . ?
O4 Cu1 N3 95.21(6) 2_666 . ?
O8 Cu1 Cu1 84.14(5) 2_666 2_666 ?
O7 Cu1 Cu1 83.34(5) . 2_666 ?
O3 Cu1 Cu1 83.32(5) . 2_666 ?
O4 Cu1 Cu1 84.18(4) 2_666 2_666 ?
N3 Cu1 Cu1 179.38(5) . 2_666 ?
O1 C1 N1 120.2(2) . . ?
O1 C1 C2 122.7(2) . . ?
N1 C1 C2 117.1(2) . . ?
C6 C2 C3 119.6(2) . . ?
C6 C2 C1 120.0(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 C9 119.8(2) . . ?
C4 C3 C9 119.7(2) . . ?
C12 C4 C3 120.2(2) . . ?
C12 C4 C5 119.9(2) . . ?
C3 C4 C5 119.9(2) . . ?
O2 C5 N1 120.4(2) . . ?
O2 C5 C4 122.7(2) . . ?
N1 C5 C4 116.9(2) . . ?
C2 C6 C7 120.7(2) . . ?
C2 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C3 118.8(2) . . ?
C8 C9 C10 122.7(2) . . ?
C3 C9 C10 118.5(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C4 C12 C11 119.9(2) . . ?
C4 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 C14 111.81(19) . . ?
N1 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.80(19) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 114.72(19) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
O4 C16 O3 125.1(2) . . ?
O4 C16 C15 117.2(2) . . ?
O3 C16 C15 117.7(2) . . ?
O5 C17 N2 120.5(2) . . ?
O5 C17 C18 122.6(2) . . ?
N2 C17 C18 116.8(2) . . ?
C22 C18 C19 120.0(2) . . ?
C22 C18 C17 119.8(2) . . ?
C19 C18 C17 120.2(2) . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 C25 119.5(2) . . ?
C20 C19 C25 119.8(2) . . ?
C28 C20 C19 120.1(2) . . ?
C28 C20 C21 120.2(2) . . ?
C19 C20 C21 119.7(2) . . ?
O6 C21 N2 120.2(2) . . ?
O6 C21 C20 122.6(2) . . ?
N2 C21 C20 117.2(2) . . ?
C18 C22 C23 120.5(3) . . ?
C18 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 123.5(2) . . ?
C26 C25 C19 117.9(2) . . ?
C24 C25 C19 118.6(2) . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C20 C28 C27 120.4(3) . . ?
C20 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N2 C29 C30 113.91(19) . . ?
N2 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N2 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 110.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 116.3(2) . . ?
C32 C31 H31A 108.2 . . ?
C30 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
O8 C32 O7 125.2(2) . . ?
O8 C32 C31 118.1(2) . . ?
O7 C32 C31 116.7(2) . . ?
N3 C33 C34 122.8(3) . . ?
N3 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C37 118.8(3) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N3 C37 C36 123.1(3) . . ?
N3 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C5 N1 C1 125.00(19) . . ?
C5 N1 C13 117.46(19) . . ?
C1 N1 C13 117.46(19) . . ?
C21 N2 C17 124.84(19) . . ?
C21 N2 C29 117.39(19) . . ?
C17 N2 C29 117.75(19) . . ?
C33 N3 C37 117.4(2) . . ?
C33 N3 Cu1 120.06(17) . . ?
C37 N3 Cu1 122.08(16) . . ?
C16 O3 Cu1 124.18(15) . . ?
C16 O4 Cu1 123.04(14) . 2_666 ?
C32 O7 Cu1 124.03(15) . . ?
C32 O8 Cu1 123.33(15) . 2_666 ?
Cl1 C38 Cl2 111.15(15) . . ?
Cl1 C38 H38A 109.4 . . ?
Cl2 C38 H38A 109.4 . . ?
Cl1 C38 H38B 109.4 . . ?
Cl2 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
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 O8 1.9666(16) 2_666 ?
Cu1 O7 1.9706(16) . ?
Cu1 O3 1.9730(16) . ?
Cu1 O4 1.9770(15) 2_666 ?
Cu1 N3 2.1796(18) . ?
Cu1 Cu1 2.6632(5) 2_666 ?
C1 O1 1.218(3) . ?
C1 N1 1.401(3) . ?
C1 C2 1.466(3) . ?
C2 C6 1.376(3) . ?
C2 C3 1.416(3) . ?
C3 C4 1.418(3) . ?
C3 C9 1.419(3) . ?
C4 C12 1.377(3) . ?
C4 C5 1.482(3) . ?
C5 O2 1.218(3) . ?
C5 N1 1.397(3) . ?
C6 C7 1.401(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C10 C11 1.367(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.474(3) . ?
C13 C14 1.517(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.256(3) . ?
C16 O3 1.260(3) . ?
C17 O5 1.217(3) . ?
C17 N2 1.398(3) . ?
C17 C18 1.476(3) . ?
C18 C22 1.378(3) . ?
C18 C19 1.411(3) . ?
C19 C20 1.419(3) . ?
C19 C25 1.420(3) . ?
C20 C28 1.368(3) . ?
C20 C21 1.479(3) . ?
C21 O6 1.220(3) . ?
C21 N2 1.396(3) . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(4) . ?
C26 C27 1.362(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N2 1.474(3) . ?
C29 C30 1.517(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.530(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O8 1.257(3) . ?
C32 O7 1.259(3) . ?
C33 N3 1.335(3) . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9500 . ?
C37 N3 1.338(3) . ?
C37 H37 0.9500 . ?
O4 Cu1 1.9771(15) 2_666 ?
O8 Cu1 1.9666(16) 2_666 ?
C38 Cl1 1.766(3) . ?
C38 Cl2 1.774(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
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
O1 C1 C2 C6 4.0(4) . . . . ?
N1 C1 C2 C6 -176.6(2) . . . . ?
O1 C1 C2 C3 -174.2(2) . . . . ?
N1 C1 C2 C3 5.2(3) . . . . ?
C6 C2 C3 C4 179.6(2) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C6 C2 C3 C9 -0.8(3) . . . . ?
C1 C2 C3 C9 177.4(2) . . . . ?
C2 C3 C4 C12 178.5(2) . . . . ?
C9 C3 C4 C12 -1.2(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C9 C3 C4 C5 178.7(2) . . . . ?
C12 C4 C5 O2 2.4(4) . . . . ?
C3 C4 C5 O2 -177.4(2) . . . . ?
C12 C4 C5 N1 -177.7(2) . . . . ?
C3 C4 C5 N1 2.5(3) . . . . ?
C3 C2 C6 C7 0.7(3) . . . . ?
C1 C2 C6 C7 -177.6(2) . . . . ?
C2 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C3 -0.2(3) . . . . ?
C7 C8 C9 C10 179.3(2) . . . . ?
C2 C3 C9 C8 0.6(3) . . . . ?
C4 C3 C9 C8 -179.8(2) . . . . ?
C2 C3 C9 C10 -179.0(2) . . . . ?
C4 C3 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 -179.3(2) . . . . ?
C3 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C3 C4 C12 C11 0.7(3) . . . . ?
C5 C4 C12 C11 -179.1(2) . . . . ?
C10 C11 C12 C4 0.3(4) . . . . ?
N1 C13 C14 C15 -179.69(19) . . . . ?
C13 C14 C15 C16 -158.9(2) . . . . ?
C14 C15 C16 O4 -157.7(2) . . . . ?
C14 C15 C16 O3 24.6(3) . . . . ?
O5 C17 C18 C22 -4.3(4) . . . . ?
N2 C17 C18 C22 173.3(2) . . . . ?
O5 C17 C18 C19 176.9(2) . . . . ?
N2 C17 C18 C19 -5.5(3) . . . . ?
C22 C18 C19 C20 -179.6(2) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C22 C18 C19 C25 0.2(3) . . . . ?
C17 C18 C19 C25 179.0(2) . . . . ?
C18 C19 C20 C28 -178.8(2) . . . . ?
C25 C19 C20 C28 1.4(3) . . . . ?
C18 C19 C20 C21 3.9(3) . . . . ?
C25 C19 C20 C21 -175.9(2) . . . . ?
C28 C20 C21 O6 0.7(4) . . . . ?
C19 C20 C21 O6 178.0(2) . . . . ?
C28 C20 C21 N2 -177.9(2) . . . . ?
C19 C20 C21 N2 -0.6(3) . . . . ?
C19 C18 C22 C23 1.6(4) . . . . ?
C17 C18 C22 C23 -177.2(2) . . . . ?
C18 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -179.2(2) . . . . ?
C23 C24 C25 C19 1.8(4) . . . . ?
C18 C19 C25 C26 179.1(2) . . . . ?
C20 C19 C25 C26 -1.1(3) . . . . ?
C18 C19 C25 C24 -1.9(3) . . . . ?
C20 C19 C25 C24 178.0(2) . . . . ?
C24 C25 C26 C27 -179.3(2) . . . . ?
C19 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C19 C20 C28 C27 -0.2(4) . . . . ?
C21 C20 C28 C27 177.1(2) . . . . ?
C26 C27 C28 C20 -1.3(4) . . . . ?
N2 C29 C30 C31 169.95(19) . . . . ?
C29 C30 C31 C32 60.6(3) . . . . ?
C30 C31 C32 O8 21.7(3) . . . . ?
C30 C31 C32 O7 -159.0(2) . . . . ?
N3 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -1.5(4) . . . . ?
C34 C35 C36 C37 1.2(4) . . . . ?
C35 C36 C37 N3 0.2(4) . . . . ?
O2 C5 N1 C1 -179.3(2) . . . . ?
C4 C5 N1 C1 0.8(3) . . . . ?
O2 C5 N1 C13 -2.8(3) . . . . ?
C4 C5 N1 C13 177.30(19) . . . . ?
O1 C1 N1 C5 174.9(2) . . . . ?
C2 C1 N1 C5 -4.6(3) . . . . ?
O1 C1 N1 C13 -1.6(3) . . . . ?
C2 C1 N1 C13 178.92(19) . . . . ?
C14 C13 N1 C5 -84.0(3) . . . . ?
C14 C13 N1 C1 92.8(2) . . . . ?
O6 C21 N2 C17 175.1(2) . . . . ?
C20 C21 N2 C17 -6.4(3) . . . . ?
O6 C21 N2 C29 -6.7(3) . . . . ?
C20 C21 N2 C29 171.89(19) . . . . ?
O5 C17 N2 C21 -173.0(2) . . . . ?
C18 C17 N2 C21 9.4(3) . . . . ?
O5 C17 N2 C29 8.8(3) . . . . ?
C18 C17 N2 C29 -168.89(19) . . . . ?
C30 C29 N2 C21 84.5(3) . . . . ?
C30 C29 N2 C17 -97.1(2) . . . . ?
C34 C33 N3 C37 0.7(4) . . . . ?
C34 C33 N3 Cu1 -171.79(19) . . . . ?
C36 C37 N3 C33 -1.1(4) . . . . ?
C36 C37 N3 Cu1 171.22(19) . . . . ?
O8 Cu1 N3 C33 -3.41(18) 2_666 . . . ?
O7 Cu1 N3 C33 176.48(17) . . . . ?
O3 Cu1 N3 C33 -94.10(18) . . . . ?
O4 Cu1 N3 C33 85.82(18) 2_666 . . . ?
O8 Cu1 N3 C37 -175.54(18) 2_666 . . . ?
O7 Cu1 N3 C37 4.35(19) . . . . ?
O3 Cu1 N3 C37 93.77(18) . . . . ?
O4 Cu1 N3 C37 -86.31(18) 2_666 . . . ?
O4 C16 O3 Cu1 -4.8(3) . . . . ?
C15 C16 O3 Cu1 172.77(15) . . . . ?
O8 Cu1 O3 C16 86.35(19) 2_666 . . . ?
O7 Cu1 O3 C16 -81.21(19) . . . . ?
O4 Cu1 O3 C16 2.5(4) 2_666 . . . ?
N3 Cu1 O3 C16 -177.88(18) . . . . ?
Cu1 Cu1 O3 C16 2.25(18) 2_666 . . . ?
O3 C16 O4 Cu1 4.6(3) . . . 2_666 ?
C15 C16 O4 Cu1 -172.91(15) . . . 2_666 ?
O8 C32 O7 Cu1 -0.3(3) . . . . ?
C31 C32 O7 Cu1 -179.57(15) . . . . ?
O8 Cu1 O7 C32 0.3(4) 2_666 . . . ?
O3 Cu1 O7 C32 83.61(18) . . . . ?
O4 Cu1 O7 C32 -83.96(18) 2_666 . . . ?
N3 Cu1 O7 C32 -179.22(18) . . . . ?
Cu1 Cu1 O7 C32 0.17(17) 2_666 . . . ?
O7 C32 O8 Cu1 0.3(3) . . . 2_666 ?
C31 C32 O8 Cu1 179.52(15) . . . 2_666 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127089
