#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/98/4309852.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_4309852
loop_
_publ_author_name
'Stefania Tanase'
'Iryna A. Koval'
'Elisabeth Bouwman'
'René de Gelder'
'Jan Reedijk'
_publ_contact_author
;
        Prof.dr. J. Reedijk 
        Leiden Institute of Chemistry
        Gorlaeus Laboratories
        Leiden University
        P.O. Box 9502 
        2300 RA Leiden    
        The Netherlands
;
_publ_contact_author_email       reedijk@chem.leidenuniv.nl
_publ_contact_author_fax         '+31 71 5274451'
_publ_contact_author_phone       '+31 71 5274459'
_publ_section_title
;
Ligand Conformation Enforces Trigonal Bipyramidal Coordination Geometry in
a New Dinuclear Bis(pyrazolato)-Bridged Copper(II) Complex: Synthesis,
Crystal Structure, and Properties of [Cu(Npy2pz)]2(ClO4)2.2CH3CN
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7860
_journal_page_last               7865
_journal_paper_doi               10.1021/ic050793w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H38 Cl2 Cu2 N12 O8'
_chemical_formula_weight         964.76
_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_date             2004-11-10
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                98.987(4)
_cell_angle_beta                 93.439(4)
_cell_angle_gamma                104.730(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0520(5)
_cell_length_b                   11.4473(5)
_cell_length_c                   16.7726(6)
_cell_measurement_reflns_used    73345
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      3.010
_cell_volume                     2015.99(15)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and ω scan'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73345
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'transparent green'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular fragment'
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0490
_refine_ls_R_factor_obs          0.0490
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0474P)²+2.5926P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1129
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_obs         0.1015
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                6688
_reflns_number_observed          6688
_reflns_number_total             9253
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050793wsi20050517_084837.cif
_cod_data_source_block           LEID22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (114
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (70 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4309852
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57015(3) 0.87797(3) 0.04148(2) 0.02346(11) Uani 1 d . . .
N1 N 0.7531(2) 0.8705(2) 0.04582(15) 0.0265(6) Uani 1 d . . .
N11 N 0.5942(2) 0.8597(2) 0.16224(15) 0.0264(6) Uani 1 d . . .
N21 N 0.5494(3) 0.7061(2) -0.03699(15) 0.0286(6) Uani 1 d . . .
N31 N 0.6040(2) 1.1182(2) -0.03449(15) 0.0257(6) Uani 1 d . . .
N32 N 0.6452(2) 1.0364(2) 0.00324(15) 0.0248(6) Uani 1 d . . .
C10 C 0.7785(3) 0.8088(3) 0.1141(2) 0.0310(7) Uani 1 d . . .
H10A H 0.873(3) 0.826(3) 0.1309(19) 0.028(9) Uiso 1 d . . .
H10B H 0.748(3) 0.721(3) 0.0949(18) 0.022(8) Uiso 1 d . . .
C12 C 0.7060(3) 0.8405(3) 0.18338(19) 0.0276(7) Uani 1 d . . .
C13 C 0.7476(4) 0.8446(3) 0.2634(2) 0.0356(8) Uani 1 d . . .
H13 H 0.820(3) 0.827(3) 0.270(2) 0.026(9) Uiso 1 d . . .
C14 C 0.6716(4) 0.8657(3) 0.3228(2) 0.0409(9) Uani 1 d . . .
H14 H 0.696(4) 0.868(3) 0.380(2) 0.048(11) Uiso 1 d . . .
C15 C 0.5567(4) 0.8835(3) 0.3017(2) 0.0384(9) Uani 1 d . . .
H15 H 0.503(4) 0.895(3) 0.339(2) 0.038(10) Uiso 1 d . . .
C16 C 0.5215(3) 0.8814(3) 0.2207(2) 0.0314(7) Uani 1 d . . .
H16 H 0.445(3) 0.897(3) 0.204(2) 0.033(10) Uiso 1 d . . .
C20 C 0.7707(3) 0.8014(4) -0.0332(2) 0.0327(8) Uani 1 d . . .
H20A H 0.843(3) 0.776(3) -0.0272(19) 0.027(9) Uiso 1 d . . .
H20B H 0.775(3) 0.852(3) -0.0724(19) 0.018(8) Uiso 1 d . . .
C22 C 0.6590(3) 0.6955(3) -0.06335(19) 0.0297(7) Uani 1 d . . .
C23 C 0.6666(4) 0.5952(4) -0.1186(2) 0.0425(9) Uani 1 d . . .
H23 H 0.746(4) 0.594(4) -0.138(2) 0.049(11) Uiso 1 d . . .
C24 C 0.5575(5) 0.5042(4) -0.1489(3) 0.0506(11) Uani 1 d . . .
H24 H 0.550(4) 0.437(4) -0.191(3) 0.073(15) Uiso 1 d . . .
C25 C 0.4458(4) 0.5149(4) -0.1228(2) 0.0424(9) Uani 1 d . . .
H25 H 0.369(4) 0.460(4) -0.142(2) 0.049(12) Uiso 1 d . . .
C26 C 0.4446(4) 0.6156(3) -0.0666(2) 0.0352(8) Uani 1 d . . .
H26 H 0.369(3) 0.626(3) -0.0463(19) 0.025(8) Uiso 1 d . . .
C30 C 0.8336(3) 0.9989(3) 0.0593(2) 0.0295(7) Uani 1 d . . .
H30A H 0.842(3) 1.034(3) 0.115(2) 0.037(10) Uiso 1 d . . .
H30B H 0.914(3) 1.002(3) 0.0448(19) 0.024(8) Uiso 1 d . . .
C33 C 0.7711(3) 1.0715(3) 0.01310(18) 0.0266(7) Uani 1 d . . .
C34 C 0.8140(3) 1.1764(3) -0.0195(2) 0.0319(8) Uani 1 d . . .
H34 H 0.893(4) 1.217(3) -0.022(2) 0.042(11) Uiso 1 d . . .
C35 C 0.7059(3) 1.2015(3) -0.0482(2) 0.0304(7) Uani 1 d . . .
H35 H 0.694(3) 1.261(3) -0.0717(19) 0.023(9) Uiso 1 d . . .
Cl1 Cl 0.08550(7) 0.14700(7) 0.23749(5) 0.03166(19) Uani 1 d . . .
O1 O 0.2107(3) 0.1443(3) 0.22762(19) 0.0605(8) Uani 1 d . . .
O2 O 0.0035(3) 0.0296(3) 0.2307(2) 0.0778(11) Uani 1 d . . .
O3 O 0.0850(4) 0.2106(3) 0.31842(19) 0.0798(11) Uani 1 d . . .
O4 O 0.0428(3) 0.2122(3) 0.18144(18) 0.0544(7) Uani 1 d . . .
N70 N 0.7450(4) 0.3426(4) 0.7615(3) 0.0760(13) Uani 1 d . . .
C70 C 0.7887(4) 0.2642(4) 0.7606(3) 0.0506(10) Uani 1 d . . .
C71 C 0.8421(9) 0.1617(7) 0.7603(4) 0.081(2) Uani 1 d . . .
H71A H 0.833(5) 0.128(5) 0.801(4) 0.085(19) Uiso 1 d . . .
H71B H 0.913(6) 0.168(5) 0.741(3) 0.08(2) Uiso 1 d . . .
H71C H 0.785(10) 0.102(10) 0.721(7) 0.22(5) Uiso 1 d . . .
Cu2 Cu 0.58084(3) 0.16315(3) 0.47670(2) 0.02444(11) Uani 1 d . . .
N2 N 0.7704(2) 0.2402(2) 0.47722(15) 0.0282(6) Uani 1 d . . .
N41 N 0.5895(3) 0.3379(2) 0.54094(16) 0.0330(6) Uani 1 d . . .
N51 N 0.5906(3) 0.1789(2) 0.35190(15) 0.0275(6) Uani 1 d . . .
N61 N 0.5986(2) -0.0857(2) 0.52842(15) 0.0266(6) Uani 1 d . . .
N62 N 0.6441(2) 0.0342(2) 0.52203(15) 0.0257(6) Uani 1 d . . .
C40 C 0.7958(4) 0.3750(3) 0.4935(2) 0.0373(8) Uani 1 d . . .
H40A H 0.782(3) 0.401(3) 0.442(2) 0.032(9) Uiso 1 d . . .
H40B H 0.884(4) 0.408(3) 0.518(2) 0.034(9) Uiso 1 d . . .
C42 C 0.7056(3) 0.4147(3) 0.5482(2) 0.0344(8) Uani 1 d . . .
C43 C 0.7370(4) 0.5273(4) 0.5995(2) 0.0451(10) Uani 1 d . . .
H43 H 0.813(4) 0.569(3) 0.602(2) 0.035(10) Uiso 1 d . . .
C44 C 0.6464(4) 0.5625(4) 0.6423(3) 0.0508(11) Uani 1 d . . .
H44 H 0.669(4) 0.632(4) 0.674(2) 0.045(11) Uiso 1 d . . .
C45 C 0.5275(4) 0.4872(4) 0.6329(3) 0.0469(10) Uani 1 d . . .
H45 H 0.466(4) 0.508(4) 0.658(2) 0.046(11) Uiso 1 d . . .
C46 C 0.5023(4) 0.3750(3) 0.5830(2) 0.0377(8) Uani 1 d . . .
H46 H 0.423(4) 0.319(3) 0.577(2) 0.034(10) Uiso 1 d . . .
C50 C 0.8076(3) 0.1977(3) 0.3962(2) 0.0320(8) Uani 1 d . . .
H50A H 0.814(3) 0.112(3) 0.3951(17) 0.017(8) Uiso 1 d . . .
H50B H 0.889(3) 0.252(3) 0.3875(19) 0.030(9) Uiso 1 d . . .
C52 C 0.7081(3) 0.1963(3) 0.33049(19) 0.0288(7) Uani 1 d . . .
C53 C 0.7354(4) 0.2062(3) 0.2520(2) 0.0353(8) Uani 1 d . . .
H53 H 0.815(4) 0.219(3) 0.242(2) 0.032(10) Uiso 1 d . . .
C54 C 0.6390(4) 0.1983(4) 0.1942(2) 0.0416(9) Uani 1 d . . .
H54 H 0.655(3) 0.205(3) 0.140(2) 0.042(10) Uiso 1 d . . .
C55 C 0.5183(4) 0.1816(4) 0.2156(2) 0.0405(9) Uani 1 d . . .
H55 H 0.450(3) 0.176(3) 0.181(2) 0.033(10) Uiso 1 d . . .
C56 C 0.4980(4) 0.1722(3) 0.2949(2) 0.0319(8) Uani 1 d . . .
H56 H 0.423(4) 0.155(3) 0.312(2) 0.040(11) Uiso 1 d . . .
C60 C 0.8372(4) 0.1958(3) 0.5407(2) 0.0343(8) Uani 1 d . . .
H60A H 0.835(3) 0.251(3) 0.590(2) 0.033(9) Uiso 1 d . . .
H60B H 0.919(4) 0.206(3) 0.532(2) 0.041(11) Uiso 1 d . . .
C63 C 0.7691(3) 0.0651(3) 0.54067(19) 0.0289(7) Uani 1 d . . .
C64 C 0.8069(3) -0.0344(3) 0.5589(2) 0.0353(8) Uani 1 d . . .
H64 H 0.885(4) -0.036(3) 0.576(2) 0.043(11) Uiso 1 d . . .
C65 C 0.6972(3) -0.1263(3) 0.5511(2) 0.0322(8) Uani 1 d . . .
H65 H 0.680(3) -0.210(3) 0.5562(19) 0.029(9) Uiso 1 d . . .
Cl2 Cl 0.13993(9) 0.41108(9) 0.66397(6) 0.0487(2) Uani 1 d . . .
O5 O 0.0561(3) 0.4787(4) 0.6443(2) 0.0845(11) Uani 1 d . . .
O6 O 0.0766(6) 0.3320(5) 0.7107(4) 0.181(3) Uani 1 d . . .
O7 O 0.2450(4) 0.4864(6) 0.7074(4) 0.163(3) Uani 1 d . . .
O8 O 0.1700(4) 0.3444(5) 0.5967(3) 0.1220(18) Uani 1 d . . .
N80 N 0.1062(5) 0.4218(5) 0.9532(3) 0.0866(15) Uani 1 d . . .
C80 C 0.0763(4) 0.4793(4) 0.9115(3) 0.0491(10) Uani 1 d . . .
C81 C 0.0370(7) 0.5551(5) 0.8597(4) 0.0631(14) Uani 1 d . . .
H81A H 0.022(6) 0.619(7) 0.886(4) 0.12(3) Uiso 1 d . . .
H81B H -0.032(7) 0.499(6) 0.822(4) 0.12(2) Uiso 1 d . . .
H81C H 0.085(9) 0.569(9) 0.827(6) 0.18(4) Uiso 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
N31 Cu1 N32 98.80(10) 2_675 . y
N31 Cu1 N1 178.38(10) 2_675 . y
N32 Cu1 N1 81.52(10) . . y
N31 Cu1 N11 99.25(10) 2_675 . y
N32 Cu1 N11 122.11(10) . . y
N1 Cu1 N11 81.89(10) . . y
N31 Cu1 N21 98.77(11) 2_675 . y
N32 Cu1 N21 120.11(10) . . y
N1 Cu1 N21 79.72(10) . . y
N11 Cu1 N21 110.63(10) . . y
C20 N1 C10 111.5(3) . . y
C20 N1 C30 110.8(3) . . y
C10 N1 C30 110.7(3) . . y
C20 N1 Cu1 107.78(19) . . y
C10 N1 Cu1 108.5(2) . . y
C30 N1 Cu1 107.38(19) . . y
C16 N11 C12 118.5(3) . . y
C16 N11 Cu1 127.6(2) . . y
C12 N11 Cu1 113.1(2) . . y
C22 N21 C26 118.0(3) . . y
C22 N21 Cu1 111.9(2) . . y
C26 N21 Cu1 129.9(2) . . y
C35 N31 N32 106.9(3) . . y
C35 N31 Cu1 129.6(2) . 2_675 y
N32 N31 Cu1 122.18(19) . 2_675 y
C33 N32 N31 108.4(2) . . y
C33 N32 Cu1 113.8(2) . . y
N31 N32 Cu1 137.7(2) . . y
N1 C10 C12 110.5(3) . . y
N11 C12 C13 121.8(3) . . y
N11 C12 C10 115.4(3) . . y
C13 C12 C10 122.8(3) . . y
C14 C13 C12 119.2(4) . . y
C15 C14 C13 119.4(3) . . y
C14 C15 C16 118.7(3) . . y
N11 C16 C15 122.4(3) . . y
N1 C20 C22 111.1(3) . . y
N21 C22 C23 121.9(3) . . y
N21 C22 C20 116.0(3) . . y
C23 C22 C20 122.0(3) . . y
C22 C23 C24 119.1(4) . . y
C25 C24 C23 119.3(4) . . y
C24 C25 C26 119.0(4) . . y
N21 C26 C25 122.7(4) . . y
C33 C30 N1 108.6(3) . . y
N32 C33 C34 109.7(3) . . y
N32 C33 C30 116.3(3) . . y
C34 C33 C30 133.9(3) . . y
C35 C34 C33 104.0(3) . . y
N31 C35 C34 111.0(3) . . y
O2 Cl1 O1 112.7(2) . . y
O2 Cl1 O4 110.53(18) . . y
O1 Cl1 O4 110.46(18) . . y
O2 Cl1 O3 107.0(2) . . y
O1 Cl1 O3 107.1(2) . . y
O4 Cl1 O3 108.8(2) . . y
N70 C70 C71 178.5(6) . . y
N61 Cu2 N62 98.07(11) 2_656 . y
N61 Cu2 N2 177.46(10) 2_656 . y
N62 Cu2 N2 81.66(10) . . y
N61 Cu2 N41 100.19(11) 2_656 . y
N62 Cu2 N41 125.08(11) . . y
N2 Cu2 N41 81.98(11) . . y
N61 Cu2 N51 98.50(10) 2_656 . y
N62 Cu2 N51 120.69(10) . . y
N2 Cu2 N51 79.53(10) . . y
N41 Cu2 N51 107.08(10) . . y
C40 N2 C60 111.6(3) . . y
C40 N2 C50 110.5(3) . . y
C60 N2 C50 109.7(3) . . y
C40 N2 Cu2 109.1(2) . . y
C60 N2 Cu2 107.8(2) . . y
C50 N2 Cu2 108.00(19) . . y
C46 N41 C42 118.2(3) . . y
C46 N41 Cu2 128.8(2) . . y
C42 N41 Cu2 112.3(2) . . y
C56 N51 C52 118.1(3) . . y
C56 N51 Cu2 129.2(2) . . y
C52 N51 Cu2 112.6(2) . . y
C65 N61 N62 107.3(3) . . y
C65 N61 Cu2 129.7(2) . 2_656 y
N62 N61 Cu2 122.1(2) . 2_656 y
C63 N62 N61 107.8(3) . . y
C63 N62 Cu2 113.9(2) . . y
N61 N62 Cu2 137.4(2) . . y
N2 C40 C42 111.0(3) . . y
N41 C42 C43 121.6(4) . . y
N41 C42 C40 116.2(3) . . y
C43 C42 C40 122.1(3) . . y
C44 C43 C42 119.0(4) . . y
C45 C44 C43 119.7(4) . . y
C44 C45 C46 118.9(4) . . y
N41 C46 C45 122.6(4) . . y
N2 C50 C52 110.1(3) . . y
N51 C52 C53 122.2(3) . . y
N51 C52 C50 115.8(3) . . y
C53 C52 C50 121.9(3) . . y
C54 C53 C52 118.8(3) . . y
C53 C54 C55 119.5(3) . . y
C54 C55 C56 118.6(4) . . y
N51 C56 C55 122.8(3) . . y
N2 C60 C63 108.0(3) . . y
N62 C63 C64 110.2(3) . . y
N62 C63 C60 116.3(3) . . y
C64 C63 C60 133.4(3) . . y
C65 C64 C63 104.3(3) . . y
N61 C65 C64 110.4(3) . . y
O7 Cl2 O8 110.3(3) . . y
O7 Cl2 O6 109.8(5) . . y
O8 Cl2 O6 109.1(4) . . y
O7 Cl2 O5 110.2(3) . . y
O8 Cl2 O5 112.3(3) . . y
O6 Cl2 O5 104.9(3) . . y
N80 C80 C81 178.4(5) . . y
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 N31 1.933(3) 2_675 y
Cu1 N32 2.013(3) . y
Cu1 N1 2.043(3) . y
Cu1 N11 2.077(2) . y
Cu1 N21 2.140(3) . y
N1 C20 1.483(4) . y
N1 C10 1.484(4) . y
N1 C30 1.487(4) . y
N11 C16 1.337(4) . y
N11 C12 1.345(4) . y
N21 C22 1.342(4) . y
N21 C26 1.349(4) . y
N31 C35 1.336(4) . y
N31 N32 1.361(4) . y
N31 Cu1 1.933(3) 2_675 y
N32 C33 1.338(4) . y
C10 C12 1.501(5) . y
C12 C13 1.382(5) . y
C13 C14 1.373(5) . y
C14 C15 1.370(6) . y
C15 C16 1.385(5) . y
C20 C22 1.490(5) . y
C22 C23 1.382(5) . y
C23 C24 1.386(6) . y
C24 C25 1.362(6) . y
C25 C26 1.375(5) . y
C30 C33 1.482(5) . y
C33 C34 1.383(5) . y
C34 C35 1.374(5) . y
Cl1 O2 1.401(3) . y
Cl1 O1 1.411(3) . y
Cl1 O4 1.417(3) . y
Cl1 O3 1.437(3) . y
N70 C70 1.120(5) . y
C70 C71 1.441(7) . y
Cu2 N61 1.946(3) 2_656 y
Cu2 N62 2.014(3) . y
Cu2 N2 2.055(3) . y
Cu2 N41 2.095(3) . y
Cu2 N51 2.136(2) . y
N2 C40 1.474(4) . y
N2 C60 1.485(4) . y
N2 C50 1.489(4) . y
N41 C46 1.342(5) . y
N41 C42 1.345(4) . y
N51 C56 1.336(4) . y
N51 C52 1.342(4) . y
N61 C65 1.346(4) . y
N61 N62 1.360(4) . y
N61 Cu2 1.947(3) 2_656 y
N62 C63 1.340(4) . y
C40 C42 1.501(5) . y
C42 C43 1.383(5) . y
C43 C44 1.371(6) . y
C44 C45 1.362(6) . y
C45 C46 1.372(5) . y
C50 C52 1.505(5) . y
C52 C53 1.384(4) . y
C53 C54 1.372(5) . y
C54 C55 1.376(6) . y
C55 C56 1.379(5) . y
C60 C63 1.494(5) . y
C63 C64 1.378(5) . y
C64 C65 1.372(5) . y
Cl2 O7 1.347(4) . y
Cl2 O8 1.368(4) . y
Cl2 O6 1.375(4) . y
Cl2 O5 1.405(3) . y
N80 C80 1.121(5) . y
C80 C81 1.441(7) . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129816
