#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:44:34 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241817.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_7241817
loop_
_publ_author_name
Akhtaruzzaman,
'Mohammad, Mukti'
'Khan, Samim'
'Dutta, Basudeb'
'Maity, Suvendu'
'Naaz, Sanobar'
'Alam, Seikh Mafiz'
'Ghosh, Prasanta'
'Islam, Md. Maidul'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 One-pot crystallization of two 1,4-cyclohexanedicarboxylate-based
 tetranuclear Cu(ii) compounds and their DNA binding affinities
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1091
_journal_page_last               1098
_journal_paper_doi               10.1039/D0CE01734E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C56 H56 Cl4 Cu4 N8 O28'
_chemical_formula_sum            'C56 H56 Cl4 Cu4 N8 O28'
_chemical_formula_weight         1685.09
_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_method           SHELXL-2016/6
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.200(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5466(3)
_cell_length_b                   17.6942(6)
_cell_length_c                   20.2248(7)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      3.17
_cell_volume                     3351.30(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.354
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       prism
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.924
_exptl_transmission_factor_min   0.792
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1057P)²+3.6770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6429
_reflns_number_total             8321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01734e2.cif
_cod_data_source_block           1285_a
_cod_depositor_comments
'Adding full bibliography for 7241817--7241818.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241817
_shelx_shelxl_version_number     2016/6
_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.
;
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 0.20233(4) 0.70411(2) 0.47575(2) 0.03222(14) Uani 1 1 d . . . . .
Cu2 Cu 0.31098(5) 0.67193(2) 0.34628(2) 0.03547(14) Uani 1 1 d . . . . .
Cl1 Cl 0.25388(12) 0.51751(6) 0.71030(6) 0.0532(3) Uani 1 1 d . . . . .
O3 O 0.3927(3) 0.66823(15) 0.51519(15) 0.0435(6) Uani 1 1 d . . . . .
O5 O 0.7335(3) 0.43154(15) 0.63184(14) 0.0439(6) Uani 1 1 d . . . . .
O4 O 0.4746(3) 0.67535(18) 0.41990(15) 0.0508(7) Uani 1 1 d . . . . .
O2 O 0.1276(4) 0.69172(19) 0.57416(16) 0.0535(7) Uani 1 1 d . . . . .
H2 H 0.147131 0.649225 0.589380 0.080 Uiso 1 1 calc R U . . .
O6 O 0.8565(3) 0.39639(15) 0.55404(16) 0.0488(7) Uani 1 1 d . . . . .
N1 N 0.0210(3) 0.74949(16) 0.42578(15) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.1291(3) 0.68503(19) 0.27900(16) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.2526(3) 0.81317(17) 0.49079(16) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.3198(3) 0.78395(19) 0.33139(17) 0.0404(7) Uani 1 1 d . . . . .
C23 C 0.6444(4) 0.6081(2) 0.59005(18) 0.0373(8) Uani 1 1 d . . . . .
H23A H 0.614888 0.649810 0.615326 0.045 Uiso 1 1 calc R U . . .
H23B H 0.580678 0.565908 0.592333 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6346(3) 0.63179(19) 0.51620(17) 0.0317(7) Uani 1 1 d . . . . .
H22 H 0.701713 0.673683 0.516007 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8601(3) 0.52605(18) 0.58071(17) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.963406 0.526398 0.597806 0.037 Uiso 1 1 calc R U . . .
O10 O 0.1989(5) 0.4532(2) 0.6740(2) 0.0848(13) Uani 1 1 d . . . . .
C28 C 0.8104(4) 0.44579(19) 0.58931(18) 0.0343(7) Uani 1 1 d . . . . .
C27 C 0.6845(4) 0.5672(2) 0.47656(17) 0.0351(7) Uani 1 1 d . . . . .
H27A H 0.624161 0.523398 0.478002 0.042 Uiso 1 1 calc R U . . .
H27B H 0.676431 0.582109 0.429813 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7972(4) 0.5854(2) 0.62110(18) 0.0367(7) Uani 1 1 d . . . . .
H24A H 0.799104 0.565987 0.666117 0.044 Uiso 1 1 calc R U . . .
H24B H 0.857126 0.630085 0.625292 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8384(3) 0.5470(2) 0.50603(18) 0.0352(7) Uani 1 1 d . . . . .
H26A H 0.899174 0.589587 0.500754 0.042 Uiso 1 1 calc R U . . .
H26B H 0.867065 0.504718 0.481159 0.042 Uiso 1 1 calc R U . . .
O1 O 0.4530(4) 0.6383(2) 0.27541(19) 0.0755(11) Uani 1 1 d . . . . .
H1 H 0.425461 0.598025 0.257422 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4885(4) 0.65987(19) 0.48178(19) 0.0357(7) Uani 1 1 d . . . . .
C15 C 0.0962(4) 0.7571(2) 0.26000(19) 0.0422(9) Uani 1 1 d . . . . .
C6 C 0.0207(4) 0.8256(2) 0.42300(19) 0.0359(7) Uani 1 1 d . . . . .
C10 C -0.0925(4) 0.7106(2) 0.3929(2) 0.0398(8) Uani 1 1 d . . . . .
H10 H -0.091862 0.658145 0.395346 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0269(5) 0.7746(3) 0.2148(2) 0.0583(12) Uani 1 1 d . . . . .
H14 H -0.047338 0.824387 0.201672 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1489(4) 0.8622(2) 0.46188(19) 0.0369(7) Uani 1 1 d . . . . .
C16 C 0.2034(4) 0.8135(2) 0.2910(2) 0.0419(9) Uani 1 1 d . . . . .
C9 C -0.2098(4) 0.7467(3) 0.3556(2) 0.0515(10) Uani 1 1 d . . . . .
H9 H -0.288785 0.719051 0.334404 0.062 Uiso 1 1 calc R U . . .
C8 C -0.2080(5) 0.8238(3) 0.3503(2) 0.0572(12) Uani 1 1 d . . . . .
H8 H -0.284364 0.848882 0.323652 0.069 Uiso 1 1 calc R U . . .
C7 C -0.0936(4) 0.8642(2) 0.3841(2) 0.0489(10) Uani 1 1 d . . . . .
H7 H -0.092365 0.916619 0.381237 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3746(5) 0.8408(2) 0.5275(2) 0.0474(9) Uani 1 1 d . . . . .
H1A H 0.445598 0.807273 0.547035 0.057 Uiso 1 1 calc R U . . .
C13 C -0.1185(5) 0.7179(4) 0.1896(2) 0.0693(15) Uani 1 1 d . . . . .
H13 H -0.202869 0.728954 0.159546 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1885(6) 0.8905(3) 0.2812(3) 0.0605(13) Uani 1 1 d . . . . .
H17 H 0.107162 0.910529 0.253982 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3974(5) 0.9166(3) 0.5368(3) 0.0597(12) Uani 1 1 d . . . . .
H2A H 0.482934 0.934130 0.562281 0.072 Uiso 1 1 calc R U . . .
C11 C 0.0393(5) 0.6293(3) 0.2533(2) 0.0515(10) Uani 1 1 d . . . . .
H11 H 0.062095 0.579582 0.265997 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4239(5) 0.8301(3) 0.3611(3) 0.0529(10) Uani 1 1 d . . . . .
H20 H 0.503564 0.809827 0.389285 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2922(6) 0.9669(3) 0.5082(3) 0.0657(13) Uani 1 1 d . . . . .
H3 H 0.305660 1.018660 0.514449 0.079 Uiso 1 1 calc R U . . .
C12 C -0.0860(6) 0.6443(4) 0.2086(2) 0.0669(14) Uani 1 1 d . . . . .
H12 H -0.147658 0.605281 0.191444 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1674(5) 0.9393(2) 0.4703(2) 0.0541(11) Uani 1 1 d . . . . .
H4 H 0.095729 0.972385 0.450421 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2979(7) 0.9375(3) 0.3129(3) 0.0739(16) Uani 1 1 d . . . . .
H18 H 0.289512 0.989641 0.307862 0.089 Uiso 1 1 calc R U . . .
O7 O 0.2391(8) 0.5823(3) 0.6721(4) 0.178(4) Uani 1 1 d . . . . .
C19 C 0.4160(7) 0.9073(3) 0.3509(3) 0.0694(14) Uani 1 1 d . . . . .
H19 H 0.491775 0.938237 0.370175 0.083 Uiso 1 1 calc R U . . .
O8 O 0.3888(7) 0.5102(4) 0.7429(5) 0.178(4) Uani 1 1 d . . . . .
O9 O 0.1707(10) 0.5289(4) 0.7583(5) 0.208(5) Uani 1 1 d . . . . .
Cl2 Cl 0.32890(18) 0.65959(7) 0.08904(8) 0.0734(4) Uani 1 1 d . . . . .
O14 O 0.2297(11) 0.6623(5) 0.0248(4) 0.180(3) Uani 1 1 d . . . . .
O15 O 0.2820(13) 0.6124(7) 0.1279(4) 0.254(6) Uani 1 1 d . . . . .
O12 O 0.3944(10) 0.7213(5) 0.1106(8) 0.257(6) Uani 1 1 d . . . . .
O13 O 0.4368(11) 0.6121(6) 0.0762(7) 0.250(6) 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
O6 Cu1 O3 91.12(12) 3_666 . ?
O6 Cu1 N2 170.56(14) 3_666 . ?
O3 Cu1 N2 94.32(12) . . ?
O6 Cu1 N1 92.38(12) 3_666 . ?
O3 Cu1 N1 171.47(12) . . ?
N2 Cu1 N1 81.21(12) . . ?
O6 Cu1 O2 93.63(13) 3_666 . ?
O3 Cu1 O2 92.12(12) . . ?
N2 Cu1 O2 93.86(13) . . ?
N1 Cu1 O2 95.42(12) . . ?
O6 Cu1 Cu2 71.73(9) 3_666 . ?
O3 Cu1 Cu2 81.06(9) . . ?
N2 Cu1 Cu2 101.50(9) . . ?
N1 Cu1 Cu2 92.66(8) . . ?
O2 Cu1 Cu2 163.58(9) . . ?
O4 Cu2 O5 91.91(12) . 3_666 ?
O4 Cu2 N3 169.22(14) . . ?
O5 Cu2 N3 93.71(13) 3_666 . ?
O4 Cu2 N4 91.92(14) . . ?
O5 Cu2 N4 167.91(12) 3_666 . ?
N3 Cu2 N4 80.78(14) . . ?
O4 Cu2 O1 90.13(15) . . ?
O5 Cu2 O1 94.67(14) 3_666 . ?
N3 Cu2 O1 98.57(15) . . ?
N4 Cu2 O1 96.78(15) . . ?
O4 Cu2 Cu1 72.09(9) . . ?
O5 Cu2 Cu1 81.67(8) 3_666 . ?
N3 Cu2 Cu1 99.64(9) . . ?
N4 Cu2 Cu1 88.61(9) . . ?
O1 Cu2 Cu1 161.62(11) . . ?
O8 Cl1 O7 110.0(5) . . ?
O8 Cl1 O9 107.4(6) . . ?
O7 Cl1 O9 105.2(6) . . ?
O8 Cl1 O10 114.1(4) . . ?
O7 Cl1 O10 113.3(4) . . ?
O9 Cl1 O10 106.2(3) . . ?
C21 O3 Cu1 122.8(2) . . ?
C28 O5 Cu2 121.6(2) . 3_666 ?
C21 O4 Cu2 132.0(3) . . ?
Cu1 O2 H2 109.5 . . ?
C28 O6 Cu1 134.8(3) . 3_666 ?
C10 N1 C6 119.7(3) . . ?
C10 N1 Cu1 125.5(2) . . ?
C6 N1 Cu1 114.7(2) . . ?
C11 N3 C15 119.2(4) . . ?
C11 N3 Cu2 125.6(3) . . ?
C15 N3 Cu2 115.2(3) . . ?
C1 N2 C5 119.0(3) . . ?
C1 N2 Cu1 126.3(3) . . ?
C5 N2 Cu1 114.7(3) . . ?
C20 N4 C16 119.2(4) . . ?
C20 N4 Cu2 125.8(3) . . ?
C16 N4 Cu2 114.8(3) . . ?
C24 C23 C22 110.1(3) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C27 C22 C21 111.0(3) . . ?
C27 C22 C23 109.9(3) . . ?
C21 C22 C23 114.3(3) . . ?
C27 C22 H22 107.1 . . ?
C21 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C28 C25 C24 114.8(3) . . ?
C28 C25 C26 110.8(3) . . ?
C24 C25 C26 111.8(3) . . ?
C28 C25 H25 106.3 . . ?
C24 C25 H25 106.3 . . ?
C26 C25 H25 106.3 . . ?
O5 C28 O6 124.2(3) . . ?
O5 C28 C25 120.1(3) . . ?
O6 C28 C25 115.6(3) . . ?
C26 C27 C22 110.4(3) . . ?
C26 C27 H27A 109.6 . . ?
C22 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C22 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C23 C24 C25 113.9(3) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C27 C26 C25 112.4(3) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
Cu2 O1 H1 109.5 . . ?
O3 C21 O4 124.4(3) . . ?
O3 C21 C22 119.7(3) . . ?
O4 C21 C22 115.9(3) . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 C16 114.3(3) . . ?
C14 C15 C16 124.2(4) . . ?
N1 C6 C7 120.5(4) . . ?
N1 C6 C5 115.1(3) . . ?
C7 C6 C5 124.4(3) . . ?
N1 C10 C9 121.7(4) . . ?
N1 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N2 C5 C4 120.8(4) . . ?
N2 C5 C6 114.1(3) . . ?
C4 C5 C6 125.1(4) . . ?
N4 C16 C17 121.3(4) . . ?
N4 C16 C15 114.6(3) . . ?
C17 C16 C15 124.1(4) . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N2 C1 C2 122.1(4) . . ?
N2 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
N3 C11 C12 121.3(5) . . ?
N3 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N4 C20 C19 121.6(5) . . ?
N4 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O12 Cl2 O15 123.1(8) . . ?
O12 Cl2 O13 104.3(6) . . ?
O15 Cl2 O13 94.5(8) . . ?
O12 Cl2 O14 117.6(7) . . ?
O15 Cl2 O14 108.9(6) . . ?
O13 Cl2 O14 103.3(7) . . ?
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 O6 1.926(3) 3_666 ?
Cu1 O3 1.944(3) . ?
Cu1 N2 1.998(3) . ?
Cu1 N1 1.996(3) . ?
Cu1 O2 2.251(3) . ?
Cu1 Cu2 3.0515(6) . ?
Cu2 O4 1.938(3) . ?
Cu2 O5 1.950(3) 3_666 ?
Cu2 N3 2.000(3) . ?
Cu2 N4 2.009(3) . ?
Cu2 O1 2.237(3) . ?
Cl1 O8 1.335(5) . ?
Cl1 O7 1.374(5) . ?
Cl1 O9 1.383(6) . ?
Cl1 O10 1.400(4) . ?
O3 C21 1.247(5) . ?
O5 C28 1.260(4) . ?
O4 C21 1.263(5) . ?
O2 H2 0.8200 . ?
O6 C28 1.261(4) . ?
N1 C10 1.346(5) . ?
N1 C6 1.347(5) . ?
N3 C11 1.343(6) . ?
N3 C15 1.352(5) . ?
N2 C1 1.346(5) . ?
N2 C5 1.360(5) . ?
N4 C20 1.335(6) . ?
N4 C16 1.350(5) . ?
C23 C24 1.526(5) . ?
C23 C22 1.537(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 C27 1.524(5) . ?
C22 C21 1.517(4) . ?
C22 H22 0.9800 . ?
C25 C28 1.518(5) . ?
C25 C24 1.523(5) . ?
C25 C26 1.530(5) . ?
C25 H25 0.9800 . ?
C27 C26 1.517(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O1 H1 0.8200 . ?
C15 C14 1.377(6) . ?
C15 C16 1.478(6) . ?
C6 C7 1.394(5) . ?
C6 C5 1.471(5) . ?
C10 C9 1.379(5) . ?
C10 H10 0.9300 . ?
C14 C13 1.363(8) . ?
C14 H14 0.9300 . ?
C5 C4 1.382(6) . ?
C16 C17 1.381(6) . ?
C9 C8 1.370(7) . ?
C9 H9 0.9300 . ?
C8 C7 1.371(7) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C1 C2 1.365(6) . ?
C1 H1A 0.9300 . ?
C13 C12 1.376(8) . ?
C13 H13 0.9300 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9300 . ?
C2 C3 1.383(8) . ?
C2 H2A 0.9300 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9300 . ?
C20 C19 1.381(7) . ?
C20 H20 0.9300 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C18 C19 1.345(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
Cl2 O12 1.292(7) . ?
Cl2 O15 1.285(7) . ?
Cl2 O13 1.392(9) . ?
Cl2 O14 1.453(8) . ?
