#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:58:01 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708442.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_7708442
loop_
_publ_author_name
'Jana, Narayan Ch.'
'Ghorai, Pravat'
'Brandão, Paula'
'Jaglicic, Zvonko'
'Panja, Anangamohan'
_publ_section_title
;
 Proton controlled synthesis of two dicopper(II) complexes and their
 magnetic and biomimetic catalytic studies along with probing the binding
 mode of the substrate to the metal centre
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02369A
_journal_year                    2021
_chemical_formula_sum            'C25 H46 Cl2 Cu2 N6 O10'
_chemical_formula_weight         788.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.549(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1825(12)
_cell_length_b                   9.8341(6)
_cell_length_c                   19.5434(13)
_cell_measurement_reflns_used    494
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.90
_cell_volume                     3293.1(4)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38015
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0299
_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+1.7539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7418
_reflns_number_total             8893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02369a2.cif
_cod_data_source_block           Complex-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708442
_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.
;
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.67499(2) 0.62834(2) 0.69160(2) 0.01396(5) Uani 1 1 d . . . . .
Cu2 Cu 0.82575(2) 0.75746(2) 0.79710(2) 0.01359(5) Uani 1 1 d . . . . .
O1 O 0.74550(7) 0.78874(12) 0.70021(6) 0.0161(2) Uani 1 1 d . . . . .
O2 O 0.75528(7) 0.60311(13) 0.78533(7) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.59388(8) 0.71795(15) 0.60972(8) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.60774(8) 0.48403(15) 0.71448(9) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.73055(9) 0.48747(16) 0.62689(8) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.90086(8) 0.87896(14) 0.77333(8) 0.0161(3) Uani 1 1 d . . . . .
N5 N 0.90101(8) 0.67686(16) 0.88979(8) 0.0165(3) Uani 1 1 d . . . . .
N6 N 0.76882(8) 0.89635(15) 0.85838(8) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.74704(10) 0.87139(17) 0.64743(9) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.68025(10) 0.88855(18) 0.58467(9) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.68295(11) 0.97693(18) 0.52963(10) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.636751 0.990391 0.489237 0.025 Uiso 1 1 calc R U . . .
C12 C 0.74998(11) 1.04585(18) 0.53129(10) 0.0209(4) Uani 1 1 d . . . . .
C14 C 0.81509(11) 1.02684(18) 0.59243(10) 0.0205(4) Uani 1 1 d . . . . .
H14 H 0.862089 1.071949 0.594823 0.025 Uiso 1 1 calc R U . . .
C15 C 0.81517(10) 0.94433(17) 0.65103(9) 0.0170(3) Uani 1 1 d . . . . .
C13 C 0.75094(13) 1.1387(2) 0.47013(11) 0.0296(4) Uani 1 1 d . . . . .
H13A H 0.699469 1.138060 0.432245 0.044 Uiso 1 1 calc R U . . .
H13B H 0.763660 1.231414 0.488716 0.044 Uiso 1 1 calc R U . . .
H13C H 0.790313 1.106950 0.449718 0.044 Uiso 1 1 calc R U . . .
C9 C 0.60669(10) 0.81985(18) 0.57427(10) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.562686 0.854505 0.536688 0.023 Uiso 1 1 calc R U . . .
C8 C 0.51261(10) 0.6672(2) 0.58298(10) 0.0234(4) Uani 1 1 d . . . . .
H8A H 0.507926 0.596650 0.545639 0.028 Uiso 1 1 calc R U . . .
H8B H 0.477293 0.743034 0.559650 0.028 Uiso 1 1 calc R U . . .
C7 C 0.48697(10) 0.6079(2) 0.64272(11) 0.0248(4) Uani 1 1 d . . . . .
H7A H 0.429497 0.597584 0.624607 0.030 Uiso 1 1 calc R U . . .
H7B H 0.500703 0.672234 0.684057 0.030 Uiso 1 1 calc R U . . .
C6 C 0.52392(10) 0.4711(2) 0.66935(11) 0.0249(4) Uani 1 1 d . . . . .
H6A H 0.495264 0.426850 0.698362 0.030 Uiso 1 1 calc R U . . .
H6B H 0.519299 0.412150 0.627037 0.030 Uiso 1 1 calc R U . . .
C5 C 0.64485(11) 0.34625(18) 0.72925(11) 0.0241(4) Uani 1 1 d . . . . .
H5A H 0.608611 0.282936 0.741232 0.029 Uiso 1 1 calc R U . . .
H5B H 0.692816 0.352230 0.772264 0.029 Uiso 1 1 calc R U . . .
C4 C 0.66588(12) 0.28779(19) 0.66619(12) 0.0283(4) Uani 1 1 d . . . . .
H4A H 0.621369 0.302610 0.620905 0.034 Uiso 1 1 calc R U . . .
H4B H 0.673057 0.188372 0.673290 0.034 Uiso 1 1 calc R U . . .
C3 C 0.73888(11) 0.34709(19) 0.65626(11) 0.0248(4) Uani 1 1 d . . . . .
H3A H 0.781327 0.346350 0.703838 0.030 Uiso 1 1 calc R U . . .
H3B H 0.755027 0.287020 0.623179 0.030 Uiso 1 1 calc R U . . .
C1 C 0.80867(12) 0.5385(2) 0.63381(12) 0.0299(4) Uani 1 1 d . . . . .
H1A H 0.841438 0.538772 0.685112 0.045 Uiso 1 1 calc R U . . .
H1B H 0.832225 0.479491 0.606413 0.045 Uiso 1 1 calc R U . . .
H1C H 0.804434 0.631236 0.614533 0.045 Uiso 1 1 calc R U . . .
C2 C 0.68262(13) 0.4880(2) 0.54971(11) 0.0315(5) Uani 1 1 d . . . . .
H2A H 0.630240 0.454175 0.544156 0.047 Uiso 1 1 calc R U . . .
H2B H 0.678920 0.580954 0.530779 0.047 Uiso 1 1 calc R U . . .
H2C H 0.706712 0.429209 0.522660 0.047 Uiso 1 1 calc R U . . .
C17 C 0.88693(10) 0.94045(17) 0.71233(10) 0.0180(3) Uani 1 1 d . . . . .
H17 H 0.929405 0.989980 0.706700 0.022 Uiso 1 1 calc R U . . .
C18 C 0.98000(10) 0.90087(18) 0.82616(10) 0.0212(4) Uani 1 1 d . . . . .
H18A H 0.977186 0.969361 0.862324 0.025 Uiso 1 1 calc R U . . .
H18B H 1.014127 0.937672 0.800340 0.025 Uiso 1 1 calc R U . . .
C19 C 1.01597(10) 0.77144(18) 0.86539(10) 0.0209(4) Uani 1 1 d . . . . .
H19A H 1.008333 0.697455 0.829313 0.025 Uiso 1 1 calc R U . . .
H19B H 1.072849 0.785388 0.888572 0.025 Uiso 1 1 calc R U . . .
C20 C 0.98204(10) 0.72737(19) 0.92282(10) 0.0205(4) Uani 1 1 d . . . . .
H20A H 1.014947 0.654557 0.952847 0.025 Uiso 1 1 calc R U . . .
H20B H 0.982456 0.805307 0.955008 0.025 Uiso 1 1 calc R U . . .
C21 C 0.86154(11) 0.65860(19) 0.94436(10) 0.0220(4) Uani 1 1 d . . . . .
H21A H 0.893665 0.597433 0.983085 0.026 Uiso 1 1 calc R U . . .
H21B H 0.810748 0.613188 0.920728 0.026 Uiso 1 1 calc R U . . .
C22 C 0.84722(11) 0.7906(2) 0.97927(10) 0.0257(4) Uani 1 1 d . . . . .
H22A H 0.894729 0.810943 1.021012 0.031 Uiso 1 1 calc R U . . .
H22B H 0.804419 0.774076 0.998949 0.031 Uiso 1 1 calc R U . . .
C23 C 0.82655(11) 0.9174(2) 0.93135(10) 0.0245(4) Uani 1 1 d . . . . .
H23A H 0.806111 0.987340 0.956712 0.029 Uiso 1 1 calc R U . . .
H23B H 0.875012 0.953800 0.925815 0.029 Uiso 1 1 calc R U . . .
C24 C 0.75396(11) 1.02846(19) 0.82044(11) 0.0264(4) Uani 1 1 d . . . . .
H24A H 0.803035 1.064940 0.817655 0.040 Uiso 1 1 calc R U . . .
H24B H 0.716778 1.016051 0.771282 0.040 Uiso 1 1 calc R U . . .
H24C H 0.732202 1.092138 0.847194 0.040 Uiso 1 1 calc R U . . .
C25 C 0.69463(11) 0.8436(2) 0.86196(11) 0.0259(4) Uani 1 1 d . . . . .
H25A H 0.657850 0.830893 0.812641 0.039 Uiso 1 1 calc R U . . .
H25B H 0.703721 0.756157 0.887532 0.039 Uiso 1 1 calc R U . . .
H25C H 0.672806 0.908375 0.888102 0.039 Uiso 1 1 calc R U . . .
H5N H 0.9035(12) 0.600(2) 0.8735(12) 0.026(6) Uiso 1 1 d . . . . .
H2N H 0.6080(12) 0.514(2) 0.7548(12) 0.024(6) Uiso 1 1 d . . . . .
H2 H 0.7758(13) 0.536(2) 0.7950(12) 0.024(6) Uiso 1 1 d . . . . .
Cl1 Cl 0.93214(3) 0.30545(4) 0.85120(2) 0.02285(10) Uani 1 1 d . . . . .
O5 O 0.94856(10) 0.19802(15) 0.90351(8) 0.0394(4) Uani 1 1 d . . . . .
O6 O 0.98996(10) 0.41063(17) 0.87617(11) 0.0499(5) Uani 1 1 d . . . . .
O3 O 0.85699(9) 0.36265(16) 0.84454(9) 0.0384(4) Uani 1 1 d . . . . .
O4 O 0.93045(12) 0.25277(18) 0.78257(9) 0.0501(5) Uani 1 1 d . . . . .
Cl2 Cl 0.49441(2) 1.04458(5) 0.65197(2) 0.02247(10) Uani 1 1 d . . . . .
O8 O 0.56765(8) 1.01259(18) 0.70609(8) 0.0401(4) Uani 1 1 d . . . . .
O7 O 0.50694(9) 1.0789(2) 0.58565(8) 0.0484(5) Uani 1 1 d . . . . .
O9 O 0.45908(10) 1.15558(16) 0.67594(10) 0.0470(4) Uani 1 1 d . . . . .
O10 O 0.44297(10) 0.93002(16) 0.64070(10) 0.0475(5) 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
O2 Cu1 N3 160.19(6) . . ?
O2 Cu1 O1 76.30(5) . . ?
N3 Cu1 O1 90.00(5) . . ?
O2 Cu1 N2 91.21(6) . . ?
N3 Cu1 N2 98.58(6) . . ?
O1 Cu1 N2 162.31(6) . . ?
O2 Cu1 N1 96.37(5) . . ?
N3 Cu1 N1 99.62(6) . . ?
O1 Cu1 N1 97.62(5) . . ?
N2 Cu1 N1 96.16(6) . . ?
O2 Cu2 N4 156.68(6) . . ?
O2 Cu2 O1 76.38(5) . . ?
N4 Cu2 O1 91.55(5) . . ?
O2 Cu2 N5 91.23(6) . . ?
N4 Cu2 N5 97.63(6) . . ?
O1 Cu2 N5 165.90(6) . . ?
O2 Cu2 N6 97.61(6) . . ?
N4 Cu2 N6 103.37(6) . . ?
O1 Cu2 N6 95.17(5) . . ?
N5 Cu2 N6 93.10(6) . . ?
C16 O1 Cu2 129.63(10) . . ?
C16 O1 Cu1 126.79(10) . . ?
Cu2 O1 Cu1 101.71(5) . . ?
Cu1 O2 Cu2 105.61(6) . . ?
Cu1 O2 H2 120.2(17) . . ?
Cu2 O2 H2 113.8(17) . . ?
C9 N3 C8 114.39(15) . . ?
C9 N3 Cu1 124.23(12) . . ?
C8 N3 Cu1 121.36(12) . . ?
C6 N2 C5 110.03(14) . . ?
C6 N2 Cu1 120.31(12) . . ?
C5 N2 Cu1 114.29(11) . . ?
C6 N2 H2N 105.7(14) . . ?
C5 N2 H2N 106.0(15) . . ?
Cu1 N2 H2N 98.5(15) . . ?
C2 N1 C1 108.46(16) . . ?
C2 N1 C3 110.46(15) . . ?
C1 N1 C3 108.17(15) . . ?
C2 N1 Cu1 109.91(11) . . ?
C1 N1 Cu1 109.23(11) . . ?
C3 N1 Cu1 110.56(11) . . ?
C17 N4 C18 115.02(15) . . ?
C17 N4 Cu2 124.32(12) . . ?
C18 N4 Cu2 120.63(11) . . ?
C21 N5 C20 112.17(14) . . ?
C21 N5 Cu2 110.18(11) . . ?
C20 N5 Cu2 122.18(11) . . ?
C21 N5 H5N 105.7(16) . . ?
C20 N5 H5N 107.4(15) . . ?
Cu2 N5 H5N 96.8(15) . . ?
C25 N6 C23 111.80(15) . . ?
C25 N6 C24 108.58(14) . . ?
C23 N6 C24 108.28(15) . . ?
C25 N6 Cu2 113.50(11) . . ?
C23 N6 Cu2 106.89(10) . . ?
C24 N6 Cu2 107.60(12) . . ?
O1 C16 C15 121.39(15) . . ?
O1 C16 C10 120.86(15) . . ?
C15 C16 C10 117.75(16) . . ?
C11 C10 C16 119.98(16) . . ?
C11 C10 C9 116.76(16) . . ?
C16 C10 C9 123.25(16) . . ?
C12 C11 C10 122.94(17) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C14 C12 C11 116.46(17) . . ?
C14 C12 C13 122.14(18) . . ?
C11 C12 C13 121.39(17) . . ?
C12 C14 C15 123.33(17) . . ?
C12 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 119.45(16) . . ?
C14 C15 C17 116.44(16) . . ?
C16 C15 C17 124.11(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C9 C10 127.83(16) . . ?
N3 C9 H9 116.1 . . ?
C10 C9 H9 116.1 . . ?
N3 C8 C7 112.78(15) . . ?
N3 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C7 C6 113.06(17) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C6 C7 112.06(15) . . ?
N2 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C5 C4 113.90(16) . . ?
N2 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C4 C3 115.19(16) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N1 C3 C4 115.21(15) . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C17 C15 128.62(16) . . ?
N4 C17 H17 115.7 . . ?
C15 C17 H17 115.7 . . ?
N4 C18 C19 112.63(14) . . ?
N4 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N4 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.66(15) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N5 C20 C19 111.42(14) . . ?
N5 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N5 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N5 C21 C22 114.46(16) . . ?
N5 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N5 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 117.56(16) . . ?
C21 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
C23 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
N6 C23 C22 115.29(16) . . ?
N6 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
N6 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 Cl1 O5 109.69(10) . . ?
O4 Cl1 O6 111.27(12) . . ?
O5 Cl1 O6 109.54(11) . . ?
O4 Cl1 O3 109.55(11) . . ?
O5 Cl1 O3 108.51(10) . . ?
O6 Cl1 O3 108.23(10) . . ?
O9 Cl2 O7 110.10(11) . . ?
O9 Cl2 O8 109.64(11) . . ?
O7 Cl2 O8 109.32(10) . . ?
O9 Cl2 O10 108.08(11) . . ?
O7 Cl2 O10 109.88(11) . . ?
O8 Cl2 O10 109.80(10) . . ?
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 O2 1.9387(12) . ?
Cu1 N3 1.9832(14) . ?
Cu1 O1 2.0040(12) . ?
Cu1 N2 2.0186(15) . ?
Cu1 N1 2.3226(15) . ?
Cu2 O2 1.9497(12) . ?
Cu2 N4 1.9833(15) . ?
Cu2 O1 1.9900(12) . ?
Cu2 N5 2.0306(14) . ?
Cu2 N6 2.2806(15) . ?
O1 C16 1.321(2) . ?
O2 H2 0.75(2) . ?
N3 C9 1.283(2) . ?
N3 C8 1.479(2) . ?
N2 C6 1.489(2) . ?
N2 C5 1.498(2) . ?
N2 H2N 0.84(2) . ?
N1 C2 1.468(2) . ?
N1 C1 1.469(2) . ?
N1 C3 1.483(2) . ?
N4 C17 1.284(2) . ?
N4 C18 1.479(2) . ?
N5 C21 1.482(2) . ?
N5 C20 1.482(2) . ?
N5 H5N 0.82(2) . ?
N6 C25 1.469(2) . ?
N6 C23 1.475(2) . ?
N6 C24 1.475(2) . ?
C16 C15 1.413(2) . ?
C16 C10 1.418(2) . ?
C10 C11 1.397(2) . ?
C10 C9 1.451(2) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C14 1.385(3) . ?
C12 C13 1.509(3) . ?
C14 C15 1.403(2) . ?
C14 H14 0.9500 . ?
C15 C17 1.447(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9 0.9500 . ?
C8 C7 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.516(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C4 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17 0.9500 . ?
C18 C19 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl1 O4 1.4285(17) . ?
Cl1 O5 1.4305(15) . ?
Cl1 O6 1.4387(16) . ?
Cl1 O3 1.4426(15) . ?
Cl2 O9 1.4230(16) . ?
Cl2 O7 1.4295(16) . ?
Cl2 O8 1.4312(14) . ?
Cl2 O10 1.4334(16) . ?
