#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012542.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_7012542
loop_
_publ_author_name
'Anda, Carmen'
'Bazzicalupi, Carla'
'Bencini, Andrea'
'Bianchi, Antonio'
'Fornasari, Patrizia'
'Giorgi, Claudia'
'Valtancoli, Barbara'
'Lodeiro, Carlos'
'Jorge Parola, A.'
'Pina, Fernando'
_publ_section_title
;
 Cu(ii) and Ni(ii) complexes with dipyridine-containing macrocyclic
 polyamines with different binding unitsElectronic supplementary
 information (ESI) available: selected bond lengths [Å] and angles
 [°] for [CuL1](ClO4)2 (Table S1) and for [NiL1](ClO4)2 (Table S2);
 absorption spectra of L2 in the presence of Cu(ii) (1 ∶ 1 molar
 ratio) at different pH values (Fig. S1). See
 http://www.rsc.org/suppdata/dt/b2/b211904h/
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1299
_journal_paper_doi               10.1039/b211904h
_journal_year                    2003
_chemical_formula_moiety
;
(C20 H31 N7 Cu 2+)2, (Cl O4 -1)4
;
_chemical_formula_sum            'C20 H31 Cl2 Cu N7 O8'
_chemical_formula_weight         631.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.245(5)
_cell_length_b                   18.438(7)
_cell_length_c                   20.233(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     5212(3)
_computing_cell_refinement       'ENRAF NONIUS CAD4'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'ENRAF NONIUS CAD4'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'ENRAF NONIUS CAD4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.2099
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6583
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2225
_refine_ls_wR_factor_ref         0.2892
_reflns_number_gt                2775
_reflns_number_total             6361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211904h.txt
_cod_data_source_block           '[CuL1](ClO4)2'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7012542
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75204(12) 0.44801(9) 0.34938(9) 0.0548(6) Uani 1 1 d . . .
Cu2 Cu 0.30719(12) 0.14290(9) 0.41403(9) 0.0558(6) Uani 1 1 d . . .
N1 N 0.6051(8) 0.4660(6) 0.3479(6) 0.048(3) Uani 1 1 d . . .
N2 N 0.7011(12) 0.5382(9) 0.2596(6) 0.083(4) Uani 1 1 d . . .
H2C H 0.7334 0.5317 0.2199 0.050 Uiso 1 1 d . . .
N3 N 0.7935(10) 0.5437(7) 0.3955(6) 0.073(4) Uani 1 1 d . . .
H3C H 0.7891 0.5396 0.4396 0.050 Uiso 1 1 calc R . .
N4 N 0.8801(9) 0.4493(8) 0.3242(6) 0.075(4) Uani 1 1 d . . .
H4C H 0.9180 0.4218 0.3560 0.050 Uiso 1 1 calc R . .
N5 N 0.7360(8) 0.3540(6) 0.2959(5) 0.052(3) Uani 1 1 d . . .
H5C H 0.6756 0.3544 0.2708 0.050 Uiso 1 1 calc R . .
N6 N 0.8921(11) 0.3305(10) 0.4136(9) 0.099(5) Uani 1 1 d . . .
N7 N 0.7205(10) 0.3920(6) 0.4467(6) 0.060(3) Uani 1 1 d . . .
N8 N 0.1734(8) 0.1052(8) 0.4199(6) 0.064(4) Uani 1 1 d . . .
N9 N 0.2471(13) 0.2345(7) 0.4799(8) 0.088(5) Uani 1 1 d . . .
H9C H 0.2666 0.2796 0.4702 0.050 Uiso 1 1 calc R . .
N10 N 0.3614(9) 0.1060(7) 0.5097(6) 0.067(4) Uani 1 1 d . . .
H10C H 0.3546 0.0569 0.5094 0.050 Uiso 1 1 calc R . .
N11 N 0.4359(9) 0.1852(7) 0.4192(7) 0.069(3) Uani 1 1 d . . .
H11C H 0.4692 0.1528 0.3988 0.050 Uiso 1 1 calc R . .
N12 N 0.2807(10) 0.1964(8) 0.3224(7) 0.077(4) Uani 1 1 d . . .
H12C H 0.2204 0.2147 0.3174 0.050 Uiso 1 1 calc R . .
N13 N 0.4405(11) 0.0933(10) 0.3057(8) 0.088(4) Uani 1 1 d . . .
N14 N 0.2909(9) 0.0223(6) 0.3612(5) 0.057(3) Uani 1 1 d . . .
Cl1 Cl 0.6952(4) 0.0794(3) 0.4123(3) 0.0953(15) Uani 1 1 d . . .
O11 O 0.6280(14) 0.0505(9) 0.4471(10) 0.179(8) Uani 1 1 d . . .
O12 O 0.7526(18) 0.1180(17) 0.4573(11) 0.264(14) Uani 1 1 d . . .
O13 O 0.6588(14) 0.1112(15) 0.3514(12) 0.262(15) Uani 1 1 d . . .
O14 O 0.745(2) 0.0271(13) 0.3919(17) 0.290(17) Uani 1 1 d . . .
Cl2 Cl 0.5335(4) 0.2866(3) 0.1630(3) 0.0896(14) Uani 1 1 d . . .
O21 O 0.4452(13) 0.2704(11) 0.1308(13) 0.253(13) Uani 1 1 d . . .
O22 O 0.5955(17) 0.2372(12) 0.1710(15) 0.293(17) Uani 1 1 d . . .
O23 O 0.5241(13) 0.3224(15) 0.2190(10) 0.236(12) Uani 1 1 d . . .
O24 O 0.574(2) 0.3430(16) 0.1321(15) 0.293(15) Uani 1 1 d . . .
Cl3 Cl 0.1756(5) 0.4325(3) 0.4152(3) 0.0985(16) Uani 1 1 d . . .
O31 O 0.2629(10) 0.4096(8) 0.4595(8) 0.132(5) Uani 1 1 d . . .
O32 O 0.1817(18) 0.4996(10) 0.4072(19) 0.33(2) Uani 1 1 d . . .
O33 O 0.0960(13) 0.4143(16) 0.4377(13) 0.271(16) Uani 1 1 d . . .
O34 O 0.170(2) 0.404(2) 0.3567(11) 0.33(2) Uani 1 1 d . . .
C1 C 0.5664(13) 0.4418(8) 0.3995(8) 0.069(5) Uani 1 1 d . . .
C2 C 0.4701(14) 0.4553(12) 0.3992(13) 0.106(7) Uani 1 1 d . . .
H2 H 0.4440 0.4427 0.4364 0.050 Uiso 1 1 calc R . .
C3 C 0.4156(16) 0.4861(13) 0.3459(18) 0.141(12) Uani 1 1 d . . .
H3 H 0.3500 0.4902 0.3435 0.050 Uiso 1 1 calc R . .
C4 C 0.4558(14) 0.5117(12) 0.2947(13) 0.112(7) Uani 1 1 d . . .
H4 H 0.4193 0.5375 0.2592 0.050 Uiso 1 1 calc R . .
C5 C 0.5507(12) 0.4990(9) 0.2964(8) 0.071(5) Uani 1 1 d . . .
C6 C 0.5986(15) 0.5228(12) 0.2408(8) 0.105(7) Uani 1 1 d . . .
H6A H 0.5893 0.4854 0.2064 0.050 Uiso 1 1 calc R . .
H6B H 0.5666 0.5662 0.2207 0.050 Uiso 1 1 calc R . .
C7 C 0.7192(15) 0.6082(12) 0.2889(12) 0.114(8) Uani 1 1 d . . .
H7A H 0.6664 0.6403 0.2711 0.050 Uiso 1 1 calc R . .
H7B H 0.7769 0.6280 0.2772 0.050 Uiso 1 1 calc R . .
C8 C 0.7314(14) 0.6038(9) 0.3662(10) 0.095(6) Uani 1 1 d . . .
H8A H 0.7583 0.6491 0.3858 0.050 Uiso 1 1 calc R . .
H8B H 0.6690 0.5979 0.3779 0.050 Uiso 1 1 calc R . .
C9 C 0.8964(13) 0.5539(11) 0.3925(9) 0.092(6) Uani 1 1 d . . .
H9A H 0.9356 0.5325 0.4323 0.050 Uiso 1 1 calc R . .
H9B H 0.9105 0.6054 0.3928 0.050 Uiso 1 1 calc R . .
C10 C 0.9222(11) 0.5203(10) 0.3312(10) 0.083(5) Uani 1 1 d . . .
H10A H 0.8977 0.5495 0.2917 0.050 Uiso 1 1 calc R . .
H10B H 0.9912 0.5169 0.3363 0.050 Uiso 1 1 calc R . .
C11 C 0.8754(13) 0.4102(10) 0.2619(9) 0.085(5) Uani 1 1 d . . .
H11A H 0.9366 0.3868 0.2627 0.050 Uiso 1 1 calc R . .
H11B H 0.8653 0.4447 0.2250 0.050 Uiso 1 1 calc R . .
C12 C 0.8005(14) 0.3557(11) 0.2489(9) 0.102(6) Uani 1 1 d . . .
H12A H 0.7630 0.3638 0.2040 0.050 Uiso 1 1 calc R . .
H12B H 0.8304 0.3084 0.2489 0.050 Uiso 1 1 calc R . .
C13 C 0.7457(12) 0.2874(9) 0.3339(9) 0.079(5) Uani 1 1 d . . .
H13A H 0.7286 0.2475 0.3027 0.050 Uiso 1 1 calc R . .
H13B H 0.6997 0.2880 0.3636 0.050 Uiso 1 1 calc R . .
C14 C 0.8455(17) 0.2719(12) 0.3769(11) 0.118(8) Uani 1 1 d . . .
H14A H 0.8392 0.2333 0.4083 0.050 Uiso 1 1 calc R . .
H14B H 0.8862 0.2539 0.3473 0.050 Uiso 1 1 calc R . .
C15 C 0.8781(15) 0.3328(13) 0.4800(12) 0.129(9) Uani 1 1 d . . .
H15A H 0.9234 0.3674 0.5043 0.050 Uiso 1 1 calc R . .
H15B H 0.8950 0.2856 0.5000 0.050 Uiso 1 1 calc R . .
C16 C 0.7791(15) 0.3524(11) 0.4930(8) 0.084(5) Uani 1 1 d . . .
C17 C 0.7512(18) 0.3283(13) 0.5509(10) 0.109(7) Uani 1 1 d . . .
H17 H 0.7929 0.3014 0.5827 0.050 Uiso 1 1 calc R . .
C18 C 0.665(2) 0.3439(13) 0.5600(11) 0.128(9) Uani 1 1 d . . .
H18 H 0.6476 0.3283 0.5996 0.050 Uiso 1 1 calc R . .
C19 C 0.5982(14) 0.3829(10) 0.5134(11) 0.090(6) Uani 1 1 d . . .
H19 H 0.5366 0.3925 0.5199 0.050 Uiso 1 1 calc R . .
C20 C 0.6320(14) 0.4063(8) 0.4558(8) 0.070(5) Uani 1 1 d . . .
C21 C 0.1474(11) 0.0376(10) 0.4057(7) 0.059(4) Uani 1 1 d . . .
C22 C 0.0593(14) 0.0120(13) 0.4152(8) 0.092(6) Uani 1 1 d . . .
H22 H 0.0425 -0.0363 0.4064 0.050 Uiso 1 1 calc R . .
C23 C -0.0015(14) 0.0576(17) 0.4374(10) 0.105(8) Uani 1 1 d . . .
H23 H -0.0615 0.0412 0.4423 0.050 Uiso 1 1 calc R . .
C24 C 0.0243(14) 0.1284(15) 0.4529(10) 0.102(7) Uani 1 1 d . . .
H24 H -0.0166 0.1602 0.4690 0.050 Uiso 1 1 calc R . .
C25 C 0.1158(13) 0.1508(13) 0.4434(9) 0.090(6) Uani 1 1 d . . .
C26 C 0.1455(19) 0.2263(13) 0.4588(13) 0.132(9) Uani 1 1 d . . .
H26A H 0.1240 0.2558 0.4191 0.050 Uiso 1 1 calc R . .
H26B H 0.1145 0.2441 0.4942 0.050 Uiso 1 1 calc R . .
C27 C 0.2880(16) 0.2137(11) 0.5489(10) 0.111(7) Uani 1 1 d . . .
H27A H 0.2442 0.2281 0.5777 0.050 Uiso 1 1 calc R . .
H27B H 0.3472 0.2402 0.5635 0.050 Uiso 1 1 calc R . .
C28 C 0.3079(13) 0.1353(9) 0.5584(8) 0.078(5) Uani 1 1 d . . .
H28A H 0.3443 0.1272 0.6036 0.050 Uiso 1 1 calc R . .
H28B H 0.2478 0.1094 0.5542 0.050 Uiso 1 1 calc R . .
C29 C 0.4633(13) 0.1220(9) 0.5248(8) 0.086(6) Uani 1 1 d . . .
H29A H 0.4984 0.0815 0.5111 0.050 Uiso 1 1 calc R . .
H29B H 0.4840 0.1285 0.5730 0.050 Uiso 1 1 calc R . .
C30 C 0.4847(12) 0.1883(10) 0.4895(9) 0.091(6) Uani 1 1 d . . .
H30A H 0.4636 0.2307 0.5109 0.050 Uiso 1 1 calc R . .
H30B H 0.5532 0.1923 0.4920 0.050 Uiso 1 1 calc R . .
C31 C 0.428(2) 0.2484(12) 0.3800(12) 0.137(9) Uani 1 1 d . . .
H31A H 0.4832 0.2497 0.3581 0.050 Uiso 1 1 calc R . .
H31B H 0.4343 0.2895 0.4104 0.050 Uiso 1 1 calc R . .
C32 C 0.3452(17) 0.2591(11) 0.3297(11) 0.112(7) Uani 1 1 d . . .
H32A H 0.3640 0.2685 0.2869 0.050 Uiso 1 1 calc R . .
H32B H 0.3113 0.3015 0.3411 0.050 Uiso 1 1 calc R . .
C33 C 0.2820(15) 0.1524(12) 0.2619(9) 0.112(8) Uani 1 1 d . . .
H33A H 0.2528 0.1807 0.2228 0.050 Uiso 1 1 calc R . .
H33B H 0.2417 0.1103 0.2636 0.050 Uiso 1 1 calc R . .
C34 C 0.3755(18) 0.1267(13) 0.2508(11) 0.116(8) Uani 1 1 d . . .
H34A H 0.3636 0.0921 0.2140 0.050 Uiso 1 1 calc R . .
H34B H 0.4082 0.1677 0.2356 0.050 Uiso 1 1 calc R . .
C35 C 0.4293(13) 0.0151(12) 0.3066(9) 0.094(6) Uani 1 1 d . . .
H35A H 0.4880 -0.0044 0.3331 0.050 Uiso 1 1 calc R . .
H35B H 0.4256 -0.0017 0.2608 0.050 Uiso 1 1 calc R . .
C36 C 0.3482(12) -0.0196(10) 0.3321(8) 0.067(4) Uani 1 1 d . . .
C37 C 0.3349(18) -0.0920(12) 0.3207(10) 0.103(7) Uani 1 1 d . . .
H37 H 0.3741 -0.1183 0.2977 0.050 Uiso 1 1 calc R . .
C38 C 0.2614(19) -0.1246(12) 0.3445(11) 0.110(7) Uani 1 1 d . . .
H38 H 0.2531 -0.1746 0.3404 0.050 Uiso 1 1 calc R . .
C39 C 0.2013(18) -0.0851(14) 0.3738(12) 0.125(8) Uani 1 1 d . . .
H39 H 0.1508 -0.1071 0.3891 0.050 Uiso 1 1 calc R . .
C40 C 0.2165(12) -0.0099(10) 0.3806(7) 0.067(5) Uani 1 1 d . . .
Cl4 Cl 0.0203(7) 0.2274(5) 0.2069(9) 0.234(7) Uani 1 1 d . . .
O41 O 0.0356(13) 0.2169(14) 0.2890(8) 0.194(11) Uani 1 1 d . . .
O42 O 0.004(4) 0.167(3) 0.160(3) 0.52(4) Uani 1 1 d . . .
O43 O 0.109(3) 0.2519(18) 0.207(3) 0.52(4) Uani 1 1 d . . .
O44 O -0.036(3) 0.272(3) 0.192(2) 0.55(4) 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'
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'
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
N4 Cu1 N3 84.7(5) . . ?
N4 Cu1 N5 83.5(5) . . ?
N3 Cu1 N5 168.2(5) . . ?
N4 Cu1 N1 161.9(5) . . ?
N3 Cu1 N1 93.9(5) . . ?
N5 Cu1 N1 96.8(4) . . ?
N4 Cu1 N7 123.8(5) . . ?
N3 Cu1 N7 94.8(5) . . ?
N5 Cu1 N7 92.9(4) . . ?
N1 Cu1 N7 74.3(5) . . ?
N4 Cu1 N2 87.5(5) . . ?
N3 Cu1 N2 76.7(6) . . ?
N5 Cu1 N2 101.4(5) . . ?
N1 Cu1 N2 74.7(5) . . ?
N7 Cu1 N2 147.1(5) . . ?
N11 Cu2 N10 84.7(5) . . ?
N11 Cu2 N8 172.9(6) . . ?
N10 Cu2 N8 90.9(5) . . ?
N11 Cu2 N12 82.2(6) . . ?
N10 Cu2 N12 166.3(6) . . ?
N8 Cu2 N12 101.8(5) . . ?
N11 Cu2 N9 96.9(6) . . ?
N10 Cu2 N9 79.6(5) . . ?
N8 Cu2 N9 76.8(6) . . ?
N12 Cu2 N9 98.0(6) . . ?
N11 Cu2 N14 112.8(5) . . ?
N10 Cu2 N14 95.5(5) . . ?
N8 Cu2 N14 73.1(5) . . ?
N12 Cu2 N14 93.2(5) . . ?
N9 Cu2 N14 149.4(5) . . ?
C5 N1 C1 119.9(14) . . ?
C5 N1 Cu1 120.7(10) . . ?
C1 N1 Cu1 119.4(11) . . ?
C7 N2 C6 112.0(15) . . ?
C7 N2 Cu1 107.5(11) . . ?
C6 N2 Cu1 101.4(11) . . ?
C8 N3 C9 114.1(13) . . ?
C8 N3 Cu1 111.8(11) . . ?
C9 N3 Cu1 106.9(10) . . ?
C10 N4 C11 119.3(14) . . ?
C10 N4 Cu1 111.9(10) . . ?
C11 N4 Cu1 109.3(10) . . ?
C12 N5 C13 111.3(13) . . ?
C12 N5 Cu1 108.2(9) . . ?
C13 N5 Cu1 117.0(9) . . ?
C15 N6 C14 113.1(19) . . ?
C20 N7 C16 119.2(14) . . ?
C20 N7 Cu1 111.7(11) . . ?
C16 N7 Cu1 129.1(11) . . ?
C21 N8 C25 120.7(16) . . ?
C21 N8 Cu2 122.2(10) . . ?
C25 N8 Cu2 117.0(14) . . ?
C26 N9 C27 116.6(17) . . ?
C26 N9 Cu2 102.1(13) . . ?
C27 N9 Cu2 103.1(10) . . ?
C29 N10 C28 114.4(14) . . ?
C29 N10 Cu2 107.8(10) . . ?
C28 N10 Cu2 111.3(9) . . ?
C31 N11 C30 119.2(16) . . ?
C31 N11 Cu2 109.4(13) . . ?
C30 N11 Cu2 109.2(10) . . ?
C33 N12 C32 114.1(15) . . ?
C33 N12 Cu2 116.9(11) . . ?
C32 N12 Cu2 106.5(11) . . ?
C34 N13 C35 112.3(16) . . ?
C40 N14 C36 117.3(14) . . ?
C40 N14 Cu2 106.6(10) . . ?
C36 N14 Cu2 134.2(11) . . ?
O14 Cl1 O12 108(2) . . ?
O14 Cl1 O13 99(2) . . ?
O12 Cl1 O13 117.8(18) . . ?
O14 Cl1 O11 110.2(12) . . ?
O12 Cl1 O11 104.6(14) . . ?
O13 Cl1 O11 116.1(12) . . ?
O22 Cl2 O21 118.2(14) . . ?
O22 Cl2 O23 115.6(16) . . ?
O21 Cl2 O23 106.5(14) . . ?
O22 Cl2 O24 105.0(19) . . ?
O21 Cl2 O24 112.2(18) . . ?
O23 Cl2 O24 97.4(18) . . ?
O32 Cl3 O34 106(2) . . ?
O32 Cl3 O33 112.0(19) . . ?
O34 Cl3 O33 108(2) . . ?
O32 Cl3 O31 107.1(14) . . ?
O34 Cl3 O31 110.2(15) . . ?
O33 Cl3 O31 113.4(11) . . ?
N1 C1 C2 119.3(18) . . ?
N1 C1 C20 116.8(15) . . ?
C2 C1 C20 123.7(18) . . ?
C3 C2 C1 120(2) . . ?
C2 C3 C4 120(2) . . ?
C5 C4 C3 119(2) . . ?
N1 C5 C4 121.6(17) . . ?
N1 C5 C6 116.6(15) . . ?
C4 C5 C6 121.8(19) . . ?
N2 C6 C5 116.2(14) . . ?
N2 C7 C8 110.5(15) . . ?
N3 C8 C7 112.9(13) . . ?
N3 C9 C10 112.7(13) . . ?
N4 C10 C9 107.1(14) . . ?
N4 C11 C12 114.3(14) . . ?
N5 C12 C11 115.7(13) . . ?
N5 C13 C14 116.1(15) . . ?
N6 C14 C13 116.4(15) . . ?
N6 C15 C16 118.8(15) . . ?
N7 C16 C17 122(2) . . ?
N7 C16 C15 118.6(15) . . ?
C17 C16 C15 120(2) . . ?
C18 C17 C16 119(2) . . ?
C17 C18 C19 123(2) . . ?
C18 C19 C20 114.5(19) . . ?
N7 C20 C19 122.4(18) . . ?
N7 C20 C1 116.9(14) . . ?
C19 C20 C1 120.4(18) . . ?
N8 C21 C22 121.0(16) . . ?
N8 C21 C40 117.2(14) . . ?
C22 C21 C40 121.8(18) . . ?
C23 C22 C21 119(2) . . ?
C22 C23 C24 121(2) . . ?
C23 C24 C25 117(2) . . ?
N8 C25 C24 121(2) . . ?
N8 C25 C26 120.2(18) . . ?
C24 C25 C26 119(2) . . ?
N9 C26 C25 113.3(18) . . ?
N9 C27 C28 114.4(15) . . ?
N10 C28 C27 112.8(14) . . ?
N10 C29 C30 111.0(14) . . ?
N11 C30 C29 109.6(14) . . ?
N11 C31 C32 118.8(18) . . ?
C31 C32 N12 112.4(16) . . ?
N12 C33 C34 117.6(15) . . ?
N13 C34 C33 119.1(17) . . ?
N13 C35 C36 121.5(15) . . ?
N14 C36 C37 124.2(18) . . ?
N14 C36 C35 118.9(16) . . ?
C37 C36 C35 116.9(19) . . ?
C36 C37 C38 117(2) . . ?
C39 C38 C37 121(2) . . ?
C38 C39 C40 119(2) . . ?
N14 C40 C39 121.5(19) . . ?
N14 C40 C21 117.2(15) . . ?
C39 C40 C21 121.2(19) . . ?
O44 Cl4 O43 111(3) . . ?
O44 Cl4 O42 111(4) . . ?
O43 Cl4 O42 107(3) . . ?
O44 Cl4 O41 108(3) . . ?
O43 Cl4 O41 95(3) . . ?
O42 Cl4 O41 123(3) . . ?
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 N4 1.988(12) . ?
Cu1 N3 2.030(12) . ?
Cu1 N5 2.032(11) . ?
Cu1 N1 2.113(11) . ?
Cu1 N7 2.344(12) . ?
Cu1 N2 2.465(13) . ?
Cu2 N11 1.976(12) . ?
Cu2 N10 2.054(11) . ?
Cu2 N8 2.053(12) . ?
Cu2 N12 2.069(12) . ?
Cu2 N9 2.409(13) . ?
Cu2 N14 2.459(11) . ?
N1 C5 1.321(18) . ?
N1 C1 1.347(17) . ?
N2 C7 1.42(2) . ?
N2 C6 1.46(2) . ?
N3 C8 1.47(2) . ?
N3 C9 1.491(19) . ?
N4 C10 1.436(19) . ?
N4 C11 1.441(18) . ?
N5 C12 1.447(18) . ?
N5 C13 1.441(18) . ?
N6 C15 1.40(2) . ?
N6 C14 1.40(2) . ?
N7 C20 1.336(19) . ?
N7 C16 1.34(2) . ?
N8 C21 1.317(18) . ?
N8 C25 1.33(2) . ?
N9 C26 1.43(2) . ?
N9 C27 1.46(2) . ?
N10 C29 1.455(19) . ?
N10 C28 1.462(17) . ?
N11 C31 1.40(2) . ?
N11 C30 1.457(19) . ?
N12 C33 1.47(2) . ?
N12 C32 1.47(2) . ?
N13 C34 1.44(2) . ?
N13 C35 1.45(2) . ?
N14 C40 1.339(17) . ?
N14 C36 1.340(18) . ?
Cl1 O14 1.31(2) . ?
Cl1 O12 1.31(2) . ?
Cl1 O13 1.372(16) . ?
Cl1 O11 1.399(14) . ?
Cl2 O22 1.257(17) . ?
Cl2 O21 1.332(15) . ?
Cl2 O23 1.340(16) . ?
Cl2 O24 1.39(2) . ?
Cl3 O32 1.253(18) . ?
Cl3 O34 1.28(2) . ?
Cl3 O33 1.344(17) . ?
Cl3 O31 1.447(14) . ?
C1 C2 1.39(2) . ?
C1 C20 1.48(2) . ?
C2 C3 1.33(3) . ?
C3 C4 1.36(3) . ?
C4 C5 1.37(2) . ?
C5 C6 1.49(2) . ?
C7 C8 1.54(3) . ?
C9 C10 1.49(2) . ?
C11 C12 1.45(2) . ?
C13 C14 1.54(2) . ?
C15 C16 1.53(3) . ?
C16 C17 1.38(2) . ?
C17 C18 1.31(3) . ?
C18 C19 1.40(3) . ?
C19 C20 1.41(2) . ?
C21 C22 1.39(2) . ?
C21 C40 1.48(2) . ?
C22 C23 1.35(3) . ?
C23 C24 1.37(3) . ?
C24 C25 1.41(2) . ?
C25 C26 1.47(3) . ?
C27 C28 1.48(2) . ?
C29 C30 1.48(2) . ?
C31 C32 1.42(3) . ?
C33 C34 1.47(2) . ?
C35 C36 1.50(2) . ?
C36 C37 1.36(2) . ?
C37 C38 1.37(3) . ?
C38 C39 1.35(3) . ?
C39 C40 1.41(2) . ?
Cl4 O44 1.15(3) . ?
Cl4 O43 1.34(4) . ?
Cl4 O42 1.45(5) . ?
Cl4 O41 1.65(2) . ?
