#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:58:01 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708443.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_7708443
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            'C25.64 H55.28 Cl4 Cu2 N6 O20'
_chemical_formula_weight         1036.60
_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   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                93.655(2)
_cell_angle_beta                 97.899(2)
_cell_angle_gamma                95.664(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3209(5)
_cell_length_b                   13.3592(9)
_cell_length_c                   21.4725(15)
_cell_measurement_reflns_used    475
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.94
_cell_volume                     2063.6(2)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.245
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       Block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         11173
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+1.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9436
_reflns_number_total             11173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02369a2.cif
_cod_data_source_block           complex-1
_cod_database_code               7708443
_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   0.752
_shelx_estimated_absorpt_t_max   0.947
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 0.87299(3) 0.91291(2) 0.77964(2) 0.01645(6) Uani 1 1 d . . . . .
Cu2 Cu 0.74163(3) 0.77479(2) 0.87477(2) 0.01770(6) Uani 1 1 d . . . . .
O2 O 0.8203(2) 0.77365(10) 0.79302(6) 0.0235(3) Uani 1 1 d . . . . .
C26 C 0.9438(5) 0.7020(3) 0.77555(16) 0.0311(10) Uani 0.637(8) 1 d . . P A 1
H26A H 1.000362 0.724241 0.739273 0.047 Uiso 0.637(8) 1 calc R U P A 1
H26B H 0.873467 0.635506 0.764392 0.047 Uiso 0.637(8) 1 calc R U P A 1
H26C H 1.041255 0.697726 0.811155 0.047 Uiso 0.637(8) 1 calc R U P A 1
H2A H 0.916584 0.740835 0.791395 0.047 Uiso 0.363(8) 1 d R U P A 2
O1 O 0.84623(17) 0.91498(9) 0.87069(6) 0.0166(2) Uani 1 1 d . . . . .
C16 C 0.8243(2) 0.99336(14) 0.90839(8) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.8635(3) 1.09285(14) 0.89133(8) 0.0198(4) Uani 1 1 d . . . . .
C11 C 0.8502(3) 1.17482(15) 0.93408(9) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.876387 1.241238 0.921882 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8006(3) 1.16287(15) 0.99327(9) 0.0239(4) Uani 1 1 d . . . . .
C14 C 0.7576(3) 1.06535(15) 1.00904(9) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.720359 1.055557 1.049080 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7670(3) 0.98037(14) 0.96811(8) 0.0193(4) Uani 1 1 d . . . . .
C13 C 0.8025(3) 1.25216(17) 1.04019(10) 0.0308(5) Uani 1 1 d . . . . .
H13A H 0.919757 1.260414 1.069093 0.046 Uiso 1 1 calc R U . . .
H13B H 0.698873 1.240788 1.064247 0.046 Uiso 1 1 calc R U . . .
H13C H 0.790071 1.313244 1.017696 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9221(3) 1.11782(14) 0.83174(9) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.955326 1.187444 0.827787 0.025 Uiso 1 1 calc R U . . .
N3 N 0.9348(2) 1.05825(12) 0.78400(7) 0.0181(3) Uani 1 1 d . . . . .
C8 C 1.0103(3) 1.10528(15) 0.73106(9) 0.0231(4) Uani 1 1 d . . . . .
H8A H 1.141337 1.092035 0.732127 0.028 Uiso 1 1 calc R U . . .
H8B H 1.007737 1.179240 0.736598 0.028 Uiso 1 1 calc R U . . .
C27 C 0.9026(3) 1.06603(16) 0.66710(9) 0.0250(4) Uani 1 1 d . . . . .
H27A H 0.769127 1.071975 0.667848 0.030 Uiso 1 1 calc R U . . .
H27B H 0.943720 1.108950 0.634639 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9267(3) 0.95703(16) 0.64853(9) 0.0237(4) Uani 1 1 d . . . . .
H6A H 0.881796 0.941982 0.602939 0.028 Uiso 1 1 calc R U . . .
H6B H 1.060363 0.947993 0.655716 0.028 Uiso 1 1 calc R U . . .
N2 N 0.8246(2) 0.88418(13) 0.68473(7) 0.0192(3) Uani 1 1 d . . . . .
C5 C 0.6205(3) 0.86925(15) 0.66386(8) 0.0193(4) Uani 1 1 d . . . . .
H5A H 0.568888 0.933650 0.672500 0.023 Uiso 1 1 calc R U . . .
H5B H 0.564261 0.818807 0.689457 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5633(3) 0.83432(15) 0.59431(8) 0.0201(4) Uani 1 1 d . . . . .
H4A H 0.598906 0.889074 0.567912 0.024 Uiso 1 1 calc R U . . .
H4B H 0.627626 0.775259 0.583366 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3548(3) 0.80608(15) 0.58159(8) 0.0210(4) Uani 1 1 d . . . . .
H3A H 0.321230 0.748317 0.605995 0.025 Uiso 1 1 calc R U . . .
H3B H 0.291669 0.863704 0.595927 0.025 Uiso 1 1 calc R U . . .
N1 N 0.2890(2) 0.77830(12) 0.51257(7) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.0872(3) 0.78917(17) 0.49558(10) 0.0292(4) Uani 1 1 d . . . . .
H2C H 0.063321 0.857459 0.509244 0.044 Uiso 1 1 calc R U . . .
H2D H 0.052180 0.777386 0.449783 0.044 Uiso 1 1 calc R U . . .
H2E H 0.013956 0.739797 0.516564 0.044 Uiso 1 1 calc R U . . .
C1 C 0.3274(3) 0.67507(17) 0.49213(11) 0.0331(5) Uani 1 1 d . . . . .
H1A H 0.459780 0.668689 0.503457 0.050 Uiso 1 1 calc R U . . .
H1B H 0.254685 0.625409 0.513106 0.050 Uiso 1 1 calc R U . . .
H1C H 0.292908 0.662998 0.446324 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7265(3) 0.88335(15) 0.99249(8) 0.0211(4) Uani 1 1 d . . . . .
H17 H 0.703440 0.885168 1.034997 0.025 Uiso 1 1 calc R U . . .
N4 N 0.7179(2) 0.79485(12) 0.96394(7) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.6830(3) 0.70990(16) 1.00374(9) 0.0272(4) Uani 1 1 d . . . . .
H18A H 0.555484 0.709188 1.014360 0.033 Uiso 1 1 calc R U . . .
H18B H 0.770065 0.721784 1.043692 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7045(3) 0.60744(16) 0.97269(10) 0.0281(4) Uani 1 1 d . . . . .
H19A H 0.686744 0.555770 1.003008 0.034 Uiso 1 1 calc R U . . .
H19B H 0.832623 0.607722 0.962688 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5691(3) 0.57801(15) 0.91266(9) 0.0263(4) Uani 1 1 d . . . . .
H20A H 0.559972 0.504126 0.902775 0.032 Uiso 1 1 calc R U . . .
H20B H 0.444538 0.595822 0.919061 0.032 Uiso 1 1 calc R U . . .
N5 N 0.6307(3) 0.63066(12) 0.85891(7) 0.0218(3) Uani 1 1 d . . . . .
C21 C 0.4865(3) 0.61850(15) 0.80196(9) 0.0265(4) Uani 1 1 d . . . . .
H21A H 0.520942 0.668156 0.772113 0.032 Uiso 1 1 calc R U . . .
H21B H 0.366632 0.633768 0.814663 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4614(3) 0.51304(15) 0.76828(10) 0.0272(4) Uani 1 1 d . . . . .
H22A H 0.584015 0.490370 0.763814 0.033 Uiso 1 1 calc R U . . .
H22B H 0.396105 0.464872 0.793105 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3489(3) 0.51615(15) 0.70355(10) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.220713 0.529175 0.708625 0.034 Uiso 1 1 calc R U . . .
H23B H 0.403977 0.572465 0.681952 0.034 Uiso 1 1 calc R U . . .
N6 N 0.3429(3) 0.41945(12) 0.66353(8) 0.0233(3) Uani 1 1 d . . . . .
C24 C 0.2930(3) 0.43497(17) 0.59535(10) 0.0310(5) Uani 1 1 d . . . . .
H24A H 0.378877 0.489173 0.583601 0.047 Uiso 1 1 calc R U . . .
H24B H 0.301251 0.372465 0.569897 0.047 Uiso 1 1 calc R U . . .
H24C H 0.166011 0.453458 0.587761 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2150(3) 0.33745(15) 0.68307(10) 0.0292(4) Uani 1 1 d . . . . .
H25A H 0.250466 0.328657 0.727925 0.044 Uiso 1 1 calc R U . . .
H25B H 0.087582 0.355357 0.676011 0.044 Uiso 1 1 calc R U . . .
H25C H 0.222822 0.274363 0.658148 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37249(15) 0.93535(11) 0.81304(5) 0.0212(2) Uani 0.869(5) 1 d D . P B 1
O3 O 0.5244(6) 0.9786(4) 0.7836(3) 0.0293(8) Uani 0.869(5) 1 d D . P B 1
O4 O 0.4322(5) 0.8538(3) 0.84988(15) 0.0299(7) Uani 0.869(5) 1 d D . P B 1
O5 O 0.2188(3) 0.89667(17) 0.76560(10) 0.0377(6) Uani 0.869(5) 1 d D . P B 1
O6 O 0.3152(3) 1.01196(19) 0.85414(9) 0.0351(5) Uani 0.869(5) 1 d D . P B 1
Cl1A Cl 0.3598(11) 0.9027(8) 0.7986(5) 0.0291(16) Uani 0.131(5) 1 d D . P B 2
O3A O 0.499(4) 0.981(2) 0.7857(19) 0.026(4) Uani 0.131(5) 1 d D . P B 2
O4A O 0.455(4) 0.838(2) 0.8386(10) 0.031(4) Uani 0.131(5) 1 d D . P B 2
O5A O 0.2727(19) 0.8505(13) 0.7413(6) 0.044(4) Uani 0.131(5) 1 d D . P B 2
O6A O 0.234(2) 0.9585(14) 0.8302(8) 0.046(5) Uani 0.131(5) 1 d D . P B 2
H2 H 0.867(3) 0.8255(19) 0.6789(11) 0.025(6) Uiso 1 1 d . . . . .
H5 H 0.728(4) 0.6036(18) 0.8497(11) 0.025(6) Uiso 1 1 d . . . . .
H6 H 0.450(4) 0.3997(19) 0.6685(12) 0.029(7) Uiso 1 1 d . . . . .
H1 H 0.349(4) 0.8201(19) 0.4919(12) 0.028(6) Uiso 1 1 d . . . . .
Cl2 Cl 0.35920(6) 0.09836(3) 0.57533(2) 0.02124(9) Uani 1 1 d . . . . .
O10 O 0.5411(2) 0.07981(11) 0.56140(7) 0.0268(3) Uani 1 1 d . . . . .
O12 O 0.3256(2) 0.19818(12) 0.55850(8) 0.0374(4) Uani 1 1 d . . . . .
O11 O 0.3532(3) 0.08943(16) 0.64118(8) 0.0470(5) Uani 1 1 d . . . . .
O9 O 0.2215(2) 0.02681(13) 0.53860(9) 0.0438(4) Uani 1 1 d . . . . .
Cl3 Cl 0.9911(5) 0.4341(3) 0.8469(2) 0.0316(7) Uani 0.706(6) 1 d D . P C 1
O13 O 1.1283(5) 0.3673(2) 0.85863(19) 0.0498(9) Uani 0.706(6) 1 d D . P C 1
O14 O 0.9638(5) 0.4489(3) 0.78047(12) 0.0482(9) Uani 0.706(6) 1 d D . P C 1
O15 O 0.8141(6) 0.3923(5) 0.8619(2) 0.0603(12) Uani 0.706(6) 1 d D . P C 1
O16 O 1.0487(6) 0.5302(2) 0.88092(16) 0.0677(12) Uani 0.706(6) 1 d D . P C 1
Cl3A Cl 0.9892(10) 0.4460(8) 0.8447(4) 0.0258(13) Uani 0.294(6) 1 d D . P C 2
O14A O 0.9607(15) 0.3850(9) 0.7862(4) 0.080(3) Uani 0.294(6) 1 d D . P C 2
O13A O 1.1596(14) 0.4212(13) 0.8753(6) 0.097(4) Uani 0.294(6) 1 d D . P C 2
O15A O 0.863(2) 0.4138(12) 0.8872(7) 0.094(4) Uani 0.294(6) 1 d D . P C 2
O16A O 0.9827(12) 0.5477(5) 0.8329(5) 0.066(3) Uani 0.294(6) 1 d D . P C 2
Cl4 Cl 0.8306(4) 0.59068(19) 0.61581(14) 0.0376(5) Uani 0.804(7) 1 d D U P D 1
O17 O 0.8768(8) 0.4965(3) 0.6368(2) 0.0594(13) Uani 0.804(7) 1 d D U P D 1
O18 O 0.9900(6) 0.6625(4) 0.6250(2) 0.0731(15) Uani 0.804(7) 1 d D U P D 1
O19 O 0.7543(6) 0.5783(3) 0.55025(17) 0.0798(14) Uani 0.804(7) 1 d D U P D 1
O20 O 0.6926(6) 0.6239(3) 0.6493(3) 0.1048(17) Uani 0.804(7) 1 d D U P D 1
Cl4A Cl 0.8479(12) 0.5873(7) 0.6041(4) 0.0249(16) Uani 0.196(7) 1 d D U P D 2
O17A O 0.916(2) 0.5196(11) 0.6481(8) 0.035(3) Uani 0.196(7) 1 d D U P D 2
O18A O 0.9486(16) 0.6860(7) 0.6172(5) 0.024(2) Uani 0.196(7) 1 d D U P D 2
O19A O 0.890(2) 0.5550(8) 0.5421(4) 0.059(4) Uani 0.196(7) 1 d D U P D 2
O20A O 0.6650(13) 0.5933(11) 0.5978(10) 0.078(5) Uani 0.196(7) 1 d D U P D 2
O24 O 0.6665(3) 0.32673(17) 0.68331(11) 0.0587(6) Uani 1 1 d G . . . .
H24D H 0.635282 0.283905 0.709906 0.088 Uiso 1 1 d G U . . .
H24E H 0.753467 0.368935 0.705171 0.088 Uiso 1 1 d G U . . .
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'
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'
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'
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 168.74(6) . . ?
O2 Cu1 O1 76.41(5) . . ?
N3 Cu1 O1 92.63(6) . . ?
O2 Cu1 N2 92.12(6) . . ?
N3 Cu1 N2 99.14(7) . . ?
O1 Cu1 N2 162.33(6) . . ?
O2 Cu1 Cu2 37.89(4) . . ?
N3 Cu1 Cu2 131.73(5) . . ?
O1 Cu1 Cu2 39.70(4) . . ?
N2 Cu1 Cu2 125.65(5) . . ?
O2 Cu2 N4 166.49(7) . . ?
O2 Cu2 O1 76.79(5) . . ?
N4 Cu2 O1 93.26(6) . . ?
O2 Cu2 N5 91.75(6) . . ?
N4 Cu2 N5 98.71(7) . . ?
O1 Cu2 N5 167.80(6) . . ?
O2 Cu2 O4A 93.3(5) . . ?
N4 Cu2 O4A 94.7(5) . . ?
O1 Cu2 O4A 83.7(8) . . ?
N5 Cu2 O4A 92.9(8) . . ?
O2 Cu2 Cu1 37.65(4) . . ?
N4 Cu2 Cu1 133.56(5) . . ?
O1 Cu2 Cu1 40.33(3) . . ?
N5 Cu2 Cu1 127.59(5) . . ?
O4A Cu2 Cu1 81.0(7) . . ?
C26 O2 Cu1 119.75(17) . . ?
C26 O2 Cu2 120.02(15) . . ?
Cu1 O2 Cu2 104.46(6) . . ?
Cu1 O2 H2A 111.9 . . ?
Cu2 O2 H2A 111.9 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 O1 Cu2 126.48(11) . . ?
C16 O1 Cu1 127.49(11) . . ?
Cu2 O1 Cu1 99.97(5) . . ?
O1 C16 C10 120.86(16) . . ?
O1 C16 C15 120.98(16) . . ?
C10 C16 C15 118.12(16) . . ?
C11 C10 C16 119.60(17) . . ?
C11 C10 C9 116.07(17) . . ?
C16 C10 C9 124.32(17) . . ?
C12 C11 C10 122.69(19) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C14 117.42(18) . . ?
C11 C12 C13 121.46(19) . . ?
C14 C12 C13 121.05(18) . . ?
C12 C14 C15 122.49(18) . . ?
C12 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 119.62(17) . . ?
C14 C15 C17 116.01(17) . . ?
C16 C15 C17 124.26(17) . . ?
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 128.35(18) . . ?
N3 C9 H9 115.8 . . ?
C10 C9 H9 115.8 . . ?
C9 N3 C8 116.08(16) . . ?
C9 N3 Cu1 124.00(13) . . ?
C8 N3 Cu1 119.85(12) . . ?
N3 C8 C27 112.80(15) . . ?
N3 C8 H8A 109.0 . . ?
C27 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C27 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C6 C27 C8 113.39(16) . . ?
C6 C27 H27A 108.9 . . ?
C8 C27 H27A 108.9 . . ?
C6 C27 H27B 108.9 . . ?
C8 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N2 C6 C27 112.64(16) . . ?
N2 C6 H6A 109.1 . . ?
C27 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C27 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C5 N2 C6 113.91(15) . . ?
C5 N2 Cu1 108.93(11) . . ?
C6 N2 Cu1 115.23(12) . . ?
C5 N2 H2 107.4(16) . . ?
C6 N2 H2 107.3(16) . . ?
Cu1 N2 H2 103.2(16) . . ?
N2 C5 C4 114.62(15) . . ?
N2 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C3 C4 C5 109.28(15) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C3 C4 111.44(15) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C1 N1 C2 110.08(16) . . ?
C1 N1 C3 112.61(16) . . ?
C2 N1 C3 111.68(16) . . ?
C1 N1 H1 107.6(17) . . ?
C2 N1 H1 107.5(17) . . ?
C3 N1 H1 107.2(17) . . ?
N1 C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
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 . . ?
N4 C17 C15 128.30(17) . . ?
N4 C17 H17 115.8 . . ?
C15 C17 H17 115.8 . . ?
C17 N4 C18 114.79(16) . . ?
C17 N4 Cu2 122.27(13) . . ?
C18 N4 Cu2 122.92(13) . . ?
N4 C18 C19 113.84(16) . . ?
N4 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N4 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 113.58(17) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N5 C20 C19 110.79(17) . . ?
N5 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 N5 C21 112.62(17) . . ?
C20 N5 Cu2 118.43(12) . . ?
C21 N5 Cu2 110.24(12) . . ?
C20 N5 H5 106.5(16) . . ?
C21 N5 H5 108.7(16) . . ?
Cu2 N5 H5 99.0(16) . . ?
N5 C21 C22 113.45(17) . . ?
N5 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N5 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 108.74(16) . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N6 C23 C22 112.01(17) . . ?
N6 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N6 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 N6 C24 110.96(17) . . ?
C25 N6 C23 112.04(17) . . ?
C24 N6 C23 110.95(16) . . ?
C25 N6 H6 106.4(17) . . ?
C24 N6 H6 107.9(17) . . ?
C23 N6 H6 108.5(17) . . ?
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 . . ?
O6 Cl1 O5 109.45(14) . . ?
O6 Cl1 O3 109.2(3) . . ?
O5 Cl1 O3 110.0(3) . . ?
O6 Cl1 O4 109.16(16) . . ?
O5 Cl1 O4 109.4(2) . . ?
O3 Cl1 O4 109.6(3) . . ?
O5A Cl1A O4A 111.6(14) . . ?
O5A Cl1A O6A 112.7(10) . . ?
O4A Cl1A O6A 112.6(11) . . ?
O5A Cl1A O3A 109.5(17) . . ?
O4A Cl1A O3A 106.7(18) . . ?
O6A Cl1A O3A 103.2(15) . . ?
Cl1A O4A Cu2 147.4(19) . . ?
O9 Cl2 O11 110.00(12) . . ?
O9 Cl2 O12 108.81(11) . . ?
O11 Cl2 O12 110.84(11) . . ?
O9 Cl2 O10 109.68(10) . . ?
O11 Cl2 O10 109.10(10) . . ?
O12 Cl2 O10 108.38(10) . . ?
O13 Cl3 O16 110.9(3) . . ?
O13 Cl3 O14 108.6(3) . . ?
O16 Cl3 O14 108.2(3) . . ?
O13 Cl3 O15 111.6(4) . . ?
O16 Cl3 O15 110.7(4) . . ?
O14 Cl3 O15 106.6(3) . . ?
O16A Cl3A O13A 115.8(9) . . ?
O16A Cl3A O14A 109.5(9) . . ?
O13A Cl3A O14A 103.8(9) . . ?
O16A Cl3A O15A 112.2(9) . . ?
O13A Cl3A O15A 102.2(10) . . ?
O14A Cl3A O15A 113.0(10) . . ?
O20 Cl4 O18 110.7(3) . . ?
O20 Cl4 O17 108.7(3) . . ?
O18 Cl4 O17 110.5(3) . . ?
O20 Cl4 O19 107.5(3) . . ?
O18 Cl4 O19 109.7(3) . . ?
O17 Cl4 O19 109.8(3) . . ?
O20A Cl4A O17A 115.6(11) . . ?
O20A Cl4A O18A 110.6(10) . . ?
O17A Cl4A O18A 111.0(9) . . ?
O20A Cl4A O19A 106.7(11) . . ?
O17A Cl4A O19A 108.7(11) . . ?
O18A Cl4A O19A 103.4(8) . . ?
H24D O24 H24E 104.5 . . ?
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 O2 1.9103(14) . ?
Cu1 N3 1.9430(16) . ?
Cu1 O1 1.9901(12) . ?
Cu1 N2 2.0252(15) . ?
Cu1 Cu2 3.0284(3) . ?
Cu2 O2 1.9207(13) . ?
Cu2 N4 1.9503(15) . ?
Cu2 O1 1.9641(13) . ?
Cu2 N5 2.0038(17) . ?
Cu2 O4A 2.39(2) . ?
O2 C26 1.447(4) . ?
O2 H2A 0.8695 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1 C16 1.318(2) . ?
C16 C10 1.414(3) . ?
C16 C15 1.419(2) . ?
C10 C11 1.403(3) . ?
C10 C9 1.453(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C14 1.384(3) . ?
C12 C13 1.509(3) . ?
C14 C15 1.404(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.447(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 N3 1.277(2) . ?
C9 H9 0.9500 . ?
N3 C8 1.479(2) . ?
C8 C27 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C27 C6 1.519(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C6 N2 1.491(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C5 1.490(2) . ?
N2 H2 0.88(3) . ?
C5 C4 1.525(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.518(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 N1 1.505(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 C1 1.486(3) . ?
N1 C2 1.496(3) . ?
N1 H1 0.86(3) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 N4 1.288(3) . ?
C17 H17 0.9500 . ?
N4 C18 1.487(2) . ?
C18 C19 1.516(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N5 1.488(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N5 C21 1.491(3) . ?
N5 H5 0.87(3) . ?
C21 C22 1.524(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N6 1.499(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N6 C25 1.489(3) . ?
N6 C24 1.492(3) . ?
N6 H6 0.85(3) . ?
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 O6 1.440(2) . ?
Cl1 O5 1.440(2) . ?
Cl1 O3 1.443(3) . ?
Cl1 O4 1.453(2) . ?
Cl1A O5A 1.412(12) . ?
Cl1A O4A 1.422(14) . ?
Cl1A O6A 1.452(11) . ?
Cl1A O3A 1.456(16) . ?
Cl2 O9 1.4306(17) . ?
Cl2 O11 1.4329(16) . ?
Cl2 O12 1.4391(16) . ?
Cl2 O10 1.4455(15) . ?
Cl3 O13 1.416(5) . ?
Cl3 O16 1.431(5) . ?
Cl3 O14 1.443(5) . ?
Cl3 O15 1.445(5) . ?
Cl3A O16A 1.403(11) . ?
Cl3A O13A 1.408(10) . ?
Cl3A O14A 1.432(11) . ?
Cl3A O15A 1.441(11) . ?
Cl4 O20 1.408(4) . ?
Cl4 O18 1.419(4) . ?
Cl4 O17 1.420(4) . ?
Cl4 O19 1.434(4) . ?
Cl4A O20A 1.338(11) . ?
Cl4A O17A 1.424(12) . ?
Cl4A O18A 1.437(11) . ?
Cl4A O19A 1.455(12) . ?
O24 H24D 0.8703 . ?
O24 H24E 0.8700 . ?
