#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338441.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_4338441
loop_
_publ_author_name
'Kaase, Dominic'
'Gotzmann, Carla'
'Rein, Stephan'
'Lan, Yanhua'
'Kacprzak, Sylwia'
'Klingele, Julia'
_publ_section_title
;
 [1,2,4]Triazolo[4,3-a]Pyridines as Bridging Ligands-Magnetism of
 Azole-Bridged Dinuclear Copper(II) Complexes Influenced by the Trigonal
 Distortion Parameter τ.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5546
_journal_page_last               5555
_journal_paper_doi               10.1021/ic500226z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
 (Cu2 C72 H60 N24), 4(Cl O4), 1.5(C H4 O), 3.5(H2 O)
;
_chemical_formula_sum            'C73.5 H73 Cl4 Cu2 N24 O21'
_chemical_formula_weight         1897.44
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                111.201(2)
_cell_angle_beta                 106.719(2)
_cell_angle_gamma                98.5170(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1823(3)
_cell_length_b                   12.7822(3)
_cell_length_c                   14.8869(6)
_cell_measurement_reflns_used    5586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.51
_cell_volume                     1985.64(12)
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'f\ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_source         'microfused sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34234
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+8.0963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                6736
_reflns_number_total             9131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500226z_si_006.cif
_cod_data_source_block           jmk356
_cod_depositor_comments
'Adding full bibliography for 4338438--4338442.cif.'
_cod_original_cell_volume        1985.64(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C73.50 H73 Cl4 Cu2 N24 O21'
_cod_database_code               4338441
loop_
_publ_contact_author
'Julia Klingele'
'Sylwia Kacprzak'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.48398(5) 0.52249(4) 0.64065(4) 0.01885(15) Uani 1 1 d . . .
N1 N -0.6130(3) 0.4455(3) 0.6766(3) 0.0239(8) Uani 1 1 d . . .
N2 N -0.6383(3) 0.4405(3) 0.4874(3) 0.0205(7) Uani 1 1 d . . .
N3 N -0.6532(3) 0.4005(3) 0.3844(3) 0.0213(7) Uani 1 1 d . . .
N4 N -0.7885(3) 0.2811(3) 0.4008(3) 0.0241(8) Uani 1 1 d . . .
C1 C -0.5984(4) 0.4604(4) 0.7737(4) 0.0270(10) Uani 1 1 d . . .
C2 C -0.6952(5) 0.4172(4) 0.7948(4) 0.0339(11) Uani 1 1 d . . .
H2 H -0.6852 0.4284 0.8637 0.041 Uiso 1 1 calc R . .
C3 C -0.8044(5) 0.3588(4) 0.7167(5) 0.0383(13) Uani 1 1 d . . .
H3 H -0.8703 0.3299 0.7315 0.046 Uiso 1 1 calc R . .
C4 C -0.8193(5) 0.3416(4) 0.6164(4) 0.0348(11) Uani 1 1 d . . .
H4 H -0.8949 0.3017 0.5615 0.042 Uiso 1 1 calc R . .
C5 C -0.7208(4) 0.3843(4) 0.5985(4) 0.0255(9) Uani 1 1 d . . .
C6 C -0.7199(4) 0.3694(4) 0.4964(3) 0.0230(9) Uani 1 1 d . . .
C7 C -0.7458(4) 0.3043(4) 0.3313(3) 0.0224(9) Uani 1 1 d . . .
C8 C -0.8012(4) 0.2311(4) 0.2248(4) 0.0275(10) Uani 1 1 d . . .
H8 H -0.7771 0.2491 0.1756 0.033 Uiso 1 1 calc R . .
C9 C -0.8906(4) 0.1336(4) 0.1945(4) 0.0343(11) Uani 1 1 d . . .
H9 H -0.9290 0.0821 0.1229 0.041 Uiso 1 1 calc R . .
C10 C -0.9272(4) 0.1077(4) 0.2682(4) 0.0375(12) Uani 1 1 d . . .
H10 H -0.9869 0.0371 0.2455 0.045 Uiso 1 1 calc R . .
C11 C -0.8789(4) 0.1813(4) 0.3694(4) 0.0302(10) Uani 1 1 d . . .
H11 H -0.9060 0.1653 0.4181 0.036 Uiso 1 1 calc R . .
C12 C -0.4753(5) 0.5170(4) 0.8531(4) 0.0327(11) Uani 1 1 d . . .
H12A H -0.4214 0.5407 0.8218 0.049 Uiso 1 1 calc R . .
H12B H -0.4484 0.4615 0.8794 0.049 Uiso 1 1 calc R . .
H12C H -0.4751 0.5860 0.9104 0.049 Uiso 1 1 calc R . .
N21 N -0.4464(5) 0.0044(3) 0.4005(4) 0.0384(11) Uani 1 1 d . . .
N22 N -0.5104(3) 0.2772(3) 0.5161(3) 0.0228(8) Uani 1 1 d . . .
N23 N -0.4344(3) 0.3731(3) 0.6028(3) 0.0226(8) Uani 1 1 d . . .
N24 N -0.3460(4) 0.2330(3) 0.5783(3) 0.0264(8) Uani 1 1 d . . .
C21 C -0.4968(7) -0.1015(4) 0.3149(5) 0.0464(16) Uani 1 1 d . . .
C22 C -0.6107(7) -0.1327(5) 0.2440(4) 0.0485(16) Uani 1 1 d . . .
H22 H -0.6427 -0.2071 0.1862 0.058 Uiso 1 1 calc R . .
C23 C -0.6774(6) -0.0550(4) 0.2578(4) 0.0442(14) Uani 1 1 d . . .
H23 H -0.7566 -0.0753 0.2099 0.053 Uiso 1 1 calc R . .
C24 C -0.6288(5) 0.0531(4) 0.3421(4) 0.0349(11) Uani 1 1 d . . .
H24 H -0.6731 0.1087 0.3524 0.042 Uiso 1 1 calc R . .
C25 C -0.5138(5) 0.0784(4) 0.4111(4) 0.0309(11) Uani 1 1 d . . .
C26 C -0.4591(4) 0.1937(4) 0.5007(3) 0.0246(9) Uani 1 1 d . . .
C27 C -0.3342(4) 0.3475(4) 0.6421(4) 0.0246(9) Uani 1 1 d . . .
C28 C -0.2313(4) 0.4127(4) 0.7298(4) 0.0329(11) Uani 1 1 d . . .
H28 H -0.2227 0.4910 0.7745 0.040 Uiso 1 1 calc R . .
C29 C -0.1432(5) 0.3602(5) 0.7494(5) 0.0438(14) Uani 1 1 d . . .
H29 H -0.0726 0.4020 0.8095 0.053 Uiso 1 1 calc R . .
C30 C -0.1555(5) 0.2439(5) 0.6812(5) 0.0405(13) Uani 1 1 d . . .
H30 H -0.0921 0.2099 0.6956 0.049 Uiso 1 1 calc R . .
C31 C -0.2555(5) 0.1810(5) 0.5965(4) 0.0341(11) Uani 1 1 d . . .
H31 H -0.2635 0.1033 0.5508 0.041 Uiso 1 1 calc R . .
C32 C -0.4131(8) -0.1781(5) 0.3051(6) 0.071(2) Uani 1 1 d . . .
H32A H -0.3372 -0.1385 0.3646 0.107 Uiso 1 1 calc R . .
H32B H -0.3985 -0.1926 0.2409 0.107 Uiso 1 1 calc R . .
H32C H -0.4494 -0.2528 0.3036 0.107 Uiso 1 1 calc R . .
N41 N -0.4493(4) 1.0520(3) 0.9255(3) 0.0302(9) Uani 1 1 d . . .
N42 N -0.4379(3) 0.7577(3) 0.7932(3) 0.0208(7) Uani 1 1 d . . .
N43 N -0.5226(3) 0.6747(3) 0.7005(3) 0.0213(7) Uani 1 1 d . . .
N44 N -0.5859(3) 0.8313(3) 0.7482(3) 0.0221(8) Uani 1 1 d . . .
C41 C -0.3835(5) 1.1542(4) 1.0060(4) 0.0400(13) Uani 1 1 d . . .
C42 C -0.2743(6) 1.1662(5) 1.0751(5) 0.0536(17) Uani 1 1 d . . .
H42 H -0.2291 1.2401 1.1311 0.064 Uiso 1 1 calc R . .
C43 C -0.2304(5) 1.0699(5) 1.0627(5) 0.0532(17) Uani 1 1 d . . .
H43 H -0.1556 1.0766 1.1104 0.064 Uiso 1 1 calc R . .
C44 C -0.2976(5) 0.9634(5) 0.9792(4) 0.0390(12) Uani 1 1 d . . .
H44 H -0.2705 0.8955 0.9681 0.047 Uiso 1 1 calc R . .
C45 C -0.4059(4) 0.9603(4) 0.9127(4) 0.0257(9) Uani 1 1 d . . .
C46 C -0.4757(4) 0.8515(4) 0.8209(3) 0.0218(9) Uani 1 1 d . . .
C47 C -0.6129(4) 0.7195(3) 0.6729(3) 0.0221(9) Uani 1 1 d . . .
C48 C -0.7213(4) 0.6746(4) 0.5861(4) 0.0288(10) Uani 1 1 d . . .
H48 H -0.7416 0.5981 0.5328 0.035 Uiso 1 1 calc R . .
C49 C -0.7951(5) 0.7428(5) 0.5809(4) 0.0356(12) Uani 1 1 d . . .
H49 H -0.8678 0.7139 0.5227 0.043 Uiso 1 1 calc R . .
C50 C -0.7666(5) 0.8569(4) 0.6605(5) 0.0372(12) Uani 1 1 d . . .
H50 H -0.8211 0.9026 0.6558 0.045 Uiso 1 1 calc R . .
C51 C -0.6629(4) 0.9007(4) 0.7427(4) 0.0306(11) Uani 1 1 d . . .
H51 H -0.6428 0.9774 0.7957 0.037 Uiso 1 1 calc R . .
C52 C -0.4347(6) 1.2560(4) 1.0170(5) 0.0520(17) Uani 1 1 d . . .
H52A H -0.5123 1.2307 0.9606 0.078 Uiso 1 1 calc R . .
H52B H -0.3802 1.3180 1.0139 0.078 Uiso 1 1 calc R . .
H52C H -0.4449 1.2859 1.0838 0.078 Uiso 1 1 calc R . .
Cl11 Cl -1.0166(3) 0.4375(2) 0.3449(2) 0.0346(6) Uani 0.50 1 d P A 1
O11 O -0.9721(14) 0.5605(11) 0.3686(11) 0.106(3) Uani 0.50 1 d P A 1
O12 O -0.976(2) 0.362(2) 0.2775(14) 0.178(8) Uani 0.50 1 d P A 1
O13 O -1.1449(7) 0.4085(7) 0.3054(6) 0.0457(19) Uani 0.50 1 d P A 1
O14 O -0.9730(11) 0.4244(12) 0.4449(10) 0.076(3) Uani 0.50 1 d P A 1
Cl21 Cl -0.1402(3) 0.7750(3) 1.0800(3) 0.0580(9) Uani 0.50 1 d PD B 1
O21 O -0.0702(15) 0.8400(13) 1.0561(15) 0.120(8) Uani 0.50 1 d PD B 1
O22 O -0.0867(8) 0.7167(11) 1.1239(9) 0.070(4) Uani 0.50 1 d PD B 1
O23 O -0.2392(12) 0.7118(11) 1.0036(10) 0.106(3) Uani 0.50 1 d PD B 1
O24 O -0.1774(17) 0.8497(16) 1.1498(13) 0.204(14) Uani 0.50 1 d PD B 1
Cl31 Cl -0.9681(2) 0.0185(2) 0.5243(2) 0.0367(6) Uani 0.50 1 d P . .
O31 O -0.9905(8) -0.0968(5) 0.4911(7) 0.125(3) Uani 1 1 d . . .
O32 O -0.8548(7) 0.0432(7) 0.5145(8) 0.054(2) Uani 0.50 1 d P . .
O33 O -0.9529(9) 0.0496(8) 0.6314(7) 0.061(2) Uani 0.50 1 d P . .
Cl41 Cl -0.0615(4) 0.7375(3) 1.0228(3) 0.0683(10) Uani 0.50 1 d PD C 2
O41 O -0.0196(13) 0.6727(10) 0.9408(10) 0.106(3) Uani 0.50 1 d PD C 2
O42 O -0.0489(12) 0.8577(10) 1.0369(12) 0.082(5) Uani 0.50 1 d PD C 2
O43 O -0.0355(16) 0.7172(15) 1.1108(11) 0.178(8) Uani 0.50 1 d PD C 2
O44 O -0.1992(9) 0.6849(11) 0.9636(9) 0.076(3) Uani 0.50 1 d PD C 2
O60 O 0.083(2) 0.736(3) 1.0592(19) 0.110(10) Uani 0.25 1 d P D 1
H60 H 0.0817 0.8023 1.0636 0.165 Uiso 0.25 1 d P E 1
C60 C 0.0554(8) 0.6452(12) 0.9384(7) 0.098(10) Uani 0.25 1 d P D 1
H60A H 0.0226 0.6804 0.8919 0.146 Uiso 0.25 1 calc PR D 1
H60B H -0.0025 0.5717 0.9198 0.146 Uiso 0.25 1 calc PR D 1
H60C H 0.1298 0.6296 0.9318 0.146 Uiso 0.25 1 calc PRD D 1
O70 O -0.9358(8) 0.4452(6) 0.4066(7) 0.070(4) Uani 0.50 1 d PR D 2
H70 H -0.9485 0.5102 0.4331 0.104 Uiso 0.50 1 calc PR D 2
C70 C -1.0071(8) 0.3865(6) 0.2849(7) 0.098(10) Uani 0.50 1 d PR D 2
H70A H -1.0372 0.4443 0.2638 0.146 Uiso 0.50 1 calc PR D 2
H70B H -1.0743 0.3203 0.2664 0.146 Uiso 0.50 1 calc PR D 2
H70C H -0.9536 0.3588 0.2493 0.146 Uiso 0.50 1 calc PR D 2
O80 O -0.2519(10) 1.4437(15) 0.9668(9) 0.057(3) Uani 0.50 1 d PG F 2
H80A H -0.2108 1.5167 0.9929 0.086 Uiso 0.50 1 d P G 2
H80B H -0.2056 1.4038 0.9859 0.086 Uiso 0.50 1 d P H 2
O85 O 0.1935(19) 0.5666(15) 0.9965(13) 0.146(10) Uani 0.50 1 d PD I 1
H85A H 0.2255 0.5045 1.0192 0.219 Uiso 0.50 1 d P J 1
H85B H 0.1728 0.6133 1.0206 0.219 Uiso 0.50 1 d P K 1
O90 O -0.224(2) 0.8670(15) 1.1833(18) 0.164(10) Uani 0.50 1 d PG L 2
H90A H -0.2554 0.7916 1.1545 0.247 Uiso 0.50 1 d PG L 2
H90B H -0.1940 0.8871 1.1435 0.247 Uiso 0.50 1 d PG L 2
O95 O -0.124(2) 0.6412(16) 0.9398(13) 0.099(10) Uani 0.25 1 d PG L 1
H95A H -0.1263 0.5740 0.9425 0.148 Uiso 0.25 1 d PG L 1
H95B H -0.1460 0.6309 0.8755 0.148 Uiso 0.25 1 d PG L 1
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
N3 Cu1 N43 92.14(14) 2_466 .
N3 Cu1 N23 89.97(14) 2_466 .
N43 Cu1 N23 171.39(15) . .
N3 Cu1 N1 175.40(16) 2_466 .
N43 Cu1 N1 88.56(14) . .
N23 Cu1 N1 88.68(14) . .
N3 Cu1 N2 105.69(14) 2_466 .
N43 Cu1 N2 97.64(13) . .
N23 Cu1 N2 89.81(14) . .
N1 Cu1 N2 78.71(14) . .
C1 N1 C5 119.9(4) . .
C1 N1 Cu1 122.9(3) . .
C5 N1 Cu1 117.0(3) . .
C6 N2 N3 108.4(3) . .
C6 N2 Cu1 106.2(3) . .
N3 N2 Cu1 136.7(3) . .
C7 N3 N2 107.7(3) . .
C7 N3 Cu1 136.9(3) . 2_466
N2 N3 Cu1 113.8(3) . 2_466
C6 N4 C7 106.0(3) . .
C6 N4 C11 132.2(4) . .
C7 N4 C11 121.7(4) . .
N1 C1 C2 119.8(5) . .
N1 C1 C12 117.1(4) . .
C2 C1 C12 123.0(4) . .
C3 C2 C1 120.1(5) . .
C2 C3 C4 120.3(5) . .
C5 C4 C3 117.8(5) . .
N1 C5 C4 122.0(4) . .
N1 C5 C6 113.2(4) . .
C4 C5 C6 124.8(4) . .
N2 C6 N4 109.4(4) . .
N2 C6 C5 121.1(4) . .
N4 C6 C5 129.3(4) . .
N3 C7 N4 108.4(4) . .
N3 C7 C8 131.6(4) . .
N4 C7 C8 120.0(4) . .
C9 C8 C7 117.8(5) . .
C8 C9 C10 121.0(5) . .
C11 C10 C9 121.1(4) . .
C10 C11 N4 118.2(5) . .
C25 N21 C21 116.3(5) . .
C26 N22 N23 108.6(4) . .
C27 N23 N22 109.0(3) . .
C27 N23 Cu1 132.9(3) . .
N22 N23 Cu1 117.9(3) . .
C31 N24 C27 121.9(4) . .
C31 N24 C26 132.8(4) . .
C27 N24 C26 105.3(4) . .
C22 C21 N21 122.9(5) . .
C22 C21 C32 123.7(6) . .
N21 C21 C32 113.3(6) . .
C23 C22 C21 119.1(5) . .
C22 C23 C24 119.5(6) . .
C23 C24 C25 118.4(5) . .
N21 C25 C24 123.8(5) . .
N21 C25 C26 116.8(5) . .
C24 C25 C26 119.5(4) . .
N22 C26 N24 109.5(4) . .
N22 C26 C25 123.4(4) . .
N24 C26 C25 127.1(4) . .
N23 C27 N24 107.6(4) . .
N23 C27 C28 131.9(4) . .
N24 C27 C28 120.4(4) . .
C29 C28 C27 117.6(5) . .
C28 C29 C30 121.0(5) . .
C31 C30 C29 121.1(5) . .
C30 C31 N24 117.8(5) . .
C45 N41 C41 118.2(5) . .
C46 N42 N43 108.0(3) . .
C47 N43 N42 108.2(3) . .
C47 N43 Cu1 136.2(3) . .
N42 N43 Cu1 115.6(3) . .
C47 N44 C46 106.1(3) . .
C47 N44 C51 122.0(4) . .
C46 N44 C51 131.8(4) . .
N41 C41 C42 122.0(5) . .
N41 C41 C52 116.6(6) . .
C42 C41 C52 121.4(5) . .
C41 C42 C43 119.7(5) . .
C42 C43 C44 118.9(6) . .
C43 C44 C45 117.3(5) . .
N41 C45 C44 124.0(4) . .
N41 C45 C46 117.2(4) . .
C44 C45 C46 118.8(4) . .
N42 C46 N44 109.6(4) . .
N42 C46 C45 123.6(4) . .
N44 C46 C45 126.8(4) . .
N43 C47 N44 108.1(4) . .
N43 C47 C48 132.8(4) . .
N44 C47 C48 119.1(4) . .
C49 C48 C47 118.5(5) . .
C48 C49 C50 121.5(5) . .
C51 C50 C49 120.3(5) . .
C50 C51 N44 118.6(4) . .
O12 Cl11 O13 111.4(10) . .
O12 Cl11 O11 114.7(14) . .
O13 Cl11 O11 106.9(7) . .
O12 Cl11 O14 106.3(9) . .
O13 Cl11 O14 109.7(6) . .
O11 Cl11 O14 107.7(8) . .
O23 Cl21 O22 113.4(8) . .
O23 Cl21 O21 112.6(9) . .
O22 Cl21 O21 113.3(9) . .
O23 Cl21 O24 102.5(9) . .
O22 Cl21 O24 107.3(8) . .
O21 Cl21 O24 106.7(9) . .
Cl31 Cl31 O31 76.9(5) 2_356 2_356
Cl31 Cl31 O31 66.2(5) 2_356 .
O31 Cl31 O31 143.1(3) 2_356 .
O31 Cl31 O32 102.3(5) 2_356 .
O31 Cl31 O32 98.9(5) . .
Cl31 Cl31 O33 123.6(6) 2_356 .
O31 Cl31 O33 101.5(5) 2_356 .
O31 Cl31 O33 98.9(5) . .
O32 Cl31 O33 110.6(6) . .
Cl31 Cl31 O32 35.5(5) 2_356 2_356
O31 Cl31 O32 75.9(4) 2_356 2_356
O31 Cl31 O32 74.1(4) . 2_356
O32 Cl31 O32 160.6(2) . 2_356
O33 Cl31 O32 88.6(5) . 2_356
O31 Cl31 O33 76.4(5) 2_356 2_356
O31 Cl31 O33 74.1(5) . 2_356
O32 Cl31 O33 88.9(5) . 2_356
O33 Cl31 O33 160.2(2) . 2_356
O32 Cl31 O33 71.8(4) 2_356 2_356
O43 Cl41 O42 117.4(8) . .
O43 Cl41 O41 118.2(7) . .
O42 Cl41 O41 111.5(8) . .
O43 Cl41 O44 106.0(8) . .
O42 Cl41 O44 100.1(6) . .
O41 Cl41 O44 100.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.009(4) 2_466
Cu1 N43 2.014(3) .
Cu1 N23 2.022(3) .
Cu1 N1 2.032(4) .
Cu1 N2 2.249(4) .
N1 C1 1.341(6) .
N1 C5 1.360(6) .
N2 C6 1.316(5) .
N2 N3 1.374(5) .
N3 C7 1.335(5) .
N3 Cu1 2.009(4) 2_466
N4 C6 1.368(6) .
N4 C7 1.383(6) .
N4 C11 1.384(5) .
C1 C2 1.393(7) .
C1 C12 1.486(7) .
C2 C3 1.367(8) .
C3 C4 1.381(8) .
C4 C5 1.380(6) .
C5 C6 1.465(6) .
C7 C8 1.403(6) .
C8 C9 1.360(6) .
C9 C10 1.418(8) .
C10 C11 1.342(7) .
N21 C25 1.338(6) .
N21 C21 1.374(7) .
N22 C26 1.298(5) .
N22 N23 1.363(5) .
N23 C27 1.335(6) .
N24 C31 1.381(6) .
N24 C27 1.386(6) .
N24 C26 1.394(6) .
C21 C22 1.373(9) .
C21 C32 1.516(8) .
C22 C23 1.370(9) .
C23 C24 1.382(7) .
C24 C25 1.385(8) .
C25 C26 1.475(6) .
C27 C28 1.390(7) .
C28 C29 1.365(7) .
C29 C30 1.420(8) .
C30 C31 1.346(8) .
N41 C45 1.331(6) .
N41 C41 1.338(6) .
N42 C46 1.316(5) .
N42 N43 1.375(5) .
N43 C47 1.343(6) .
N44 C47 1.377(5) .
N44 C46 1.378(6) .
N44 C51 1.389(5) .
C41 C42 1.375(9) .
C41 C52 1.501(8) .
C42 C43 1.387(9) .
C43 C44 1.388(7) .
C44 C45 1.388(7) .
C45 C46 1.460(6) .
C47 C48 1.414(6) .
C48 C49 1.347(7) .
C49 C50 1.420(8) .
C50 C51 1.346(7) .
Cl11 O12 1.38(2) .
Cl11 O13 1.438(9) .
Cl11 O11 1.459(13) .
Cl11 O14 1.509(12) .
Cl21 O23 1.288(12) .
Cl21 O22 1.288(9) .
Cl21 O21 1.313(11) .
Cl21 O24 1.371(13) .
Cl31 Cl31 0.819(5) 2_356
Cl31 O31 1.248(7) 2_356
Cl31 O31 1.328(6) .
Cl31 O32 1.430(8) .
Cl31 O33 1.444(9) .
Cl31 O32 2.016(8) 2_356
Cl31 O33 2.016(9) 2_356
O31 Cl31 1.248(7) 2_356
O32 Cl31 2.016(8) 2_356
O33 Cl31 2.016(9) 2_356
Cl41 O43 1.384(12) .
Cl41 O42 1.450(11) .
Cl41 O41 1.480(11) .
Cl41 O44 1.559(10) .
O60 C60 1.65(3) .
O70 C70 1.5874 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Cu1 N1 C1 23(2) 2_466 .
N43 Cu1 N1 C1 -75.4(3) . .
N23 Cu1 N1 C1 96.5(3) . .
N2 Cu1 N1 C1 -173.4(3) . .
N43 Cu1 N1 C5 99.3(3) . .
N23 Cu1 N1 C5 -88.8(3) . .
N2 Cu1 N1 C5 1.3(3) . .
N3 Cu1 N2 C6 166.8(3) 2_466 .
N43 Cu1 N2 C6 -98.8(3) . .
N23 Cu1 N2 C6 76.8(3) . .
N1 Cu1 N2 C6 -11.9(3) . .
N3 Cu1 N2 N3 24.5(4) 2_466 .
N43 Cu1 N2 N3 118.9(4) . .
N23 Cu1 N2 N3 -65.4(4) . .
N1 Cu1 N2 N3 -154.1(4) . .
C6 N2 N3 C7 0.5(5) . .
Cu1 N2 N3 C7 142.1(3) . .
C6 N2 N3 Cu1 -167.6(3) . 2_466
Cu1 N2 N3 Cu1 -25.9(5) . 2_466
C5 N1 C1 C2 -2.6(6) . .
Cu1 N1 C1 C2 172.0(3) . .
C5 N1 C1 C12 173.6(4) . .
Cu1 N1 C1 C12 -11.8(5) . .
N1 C1 C2 C3 0.6(7) . .
C12 C1 C2 C3 -175.3(4) . .
C1 C2 C3 C4 0.4(7) . .
C2 C3 C4 C5 0.5(7) . .
C1 N1 C5 C4 3.6(6) . .
Cu1 N1 C5 C4 -171.3(3) . .
C1 N1 C5 C6 -176.2(4) . .
Cu1 N1 C5 C6 8.9(5) . .
C3 C4 C5 N1 -2.5(7) . .
C3 C4 C5 C6 177.3(4) . .
N3 N2 C6 N4 0.7(5) . .
Cu1 N2 C6 N4 -153.0(3) . .
N3 N2 C6 C5 175.2(4) . .
Cu1 N2 C6 C5 21.5(5) . .
C7 N4 C6 N2 -1.6(5) . .
C11 N4 C6 N2 174.7(4) . .
C7 N4 C6 C5 -175.5(4) . .
C11 N4 C6 C5 0.9(8) . .
N1 C5 C6 N2 -22.0(6) . .
C4 C5 C6 N2 158.2(4) . .
N1 C5 C6 N4 151.2(4) . .
C4 C5 C6 N4 -28.6(7) . .
N2 N3 C7 N4 -1.5(5) . .
Cu1 N3 C7 N4 162.4(3) 2_466 .
N2 N3 C7 C8 177.9(4) . .
Cu1 N3 C7 C8 -18.2(8) 2_466 .
C6 N4 C7 N3 1.9(5) . .
C11 N4 C7 N3 -174.9(4) . .
C6 N4 C7 C8 -177.6(4) . .
C11 N4 C7 C8 5.6(6) . .
N3 C7 C8 C9 175.7(5) . .
N4 C7 C8 C9 -4.9(6) . .
C7 C8 C9 C10 0.6(7) . .
C8 C9 C10 C11 3.3(8) . .
C9 C10 C11 N4 -2.7(7) . .
C6 N4 C11 C10 -177.6(5) . .
C7 N4 C11 C10 -1.7(7) . .
C26 N22 N23 C27 -0.5(5) . .
C26 N22 N23 Cu1 175.1(3) . .
N3 Cu1 N23 C27 59.4(4) 2_466 .
N1 Cu1 N23 C27 -116.2(4) . .
N2 Cu1 N23 C27 165.1(4) . .
N3 Cu1 N23 N22 -114.9(3) 2_466 .
N1 Cu1 N23 N22 69.5(3) . .
N2 Cu1 N23 N22 -9.2(3) . .
C25 N21 C21 C22 -1.1(7) . .
C25 N21 C21 C32 177.0(4) . .
N21 C21 C22 C23 0.7(8) . .
C32 C21 C22 C23 -177.3(5) . .
C21 C22 C23 C24 0.5(8) . .
C22 C23 C24 C25 -1.1(8) . .
C21 N21 C25 C24 0.5(7) . .
C21 N21 C25 C26 -178.1(4) . .
C23 C24 C25 N21 0.6(7) . .
C23 C24 C25 C26 179.1(4) . .
N23 N22 C26 N24 0.1(5) . .
N23 N22 C26 C25 -177.4(4) . .
C31 N24 C26 N22 -178.4(4) . .
C27 N24 C26 N22 0.3(5) . .
C31 N24 C26 C25 -1.0(8) . .
C27 N24 C26 C25 177.7(4) . .
N21 C25 C26 N22 174.4(4) . .
C24 C25 C26 N22 -4.2(7) . .
N21 C25 C26 N24 -2.6(7) . .
C24 C25 C26 N24 178.8(4) . .
N22 N23 C27 N24 0.7(5) . .
Cu1 N23 C27 N24 -174.0(3) . .
N22 N23 C27 C28 -178.3(5) . .
Cu1 N23 C27 C28 7.0(8) . .
C31 N24 C27 N23 178.3(4) . .
C26 N24 C27 N23 -0.6(4) . .
C31 N24 C27 C28 -2.6(6) . .
C26 N24 C27 C28 178.5(4) . .
N23 C27 C28 C29 179.6(5) . .
N24 C27 C28 C29 0.7(7) . .
C27 C28 C29 C30 1.3(8) . .
C28 C29 C30 C31 -1.6(8) . .
C29 C30 C31 N24 -0.2(7) . .
C27 N24 C31 C30 2.3(6) . .
C26 N24 C31 C30 -179.2(5) . .
C46 N42 N43 C47 -0.4(5) . .
C46 N42 N43 Cu1 179.3(3) . .
N3 Cu1 N43 C47 112.9(4) 2_466 .
N1 Cu1 N43 C47 -71.7(4) . .
N2 Cu1 N43 C47 6.7(4) . .
N3 Cu1 N43 N42 -66.7(3) 2_466 .
N1 Cu1 N43 N42 108.8(3) . .
N2 Cu1 N43 N42 -172.8(3) . .
C45 N41 C41 C42 -0.5(8) . .
C45 N41 C41 C52 179.1(4) . .
N41 C41 C42 C43 -0.7(9) . .
C52 C41 C42 C43 179.6(6) . .
C41 C42 C43 C44 0.9(10) . .
C42 C43 C44 C45 0.1(9) . .
C41 N41 C45 C44 1.6(7) . .
C41 N41 C45 C46 -176.4(4) . .
C43 C44 C45 N41 -1.4(8) . .
C43 C44 C45 C46 176.6(5) . .
N43 N42 C46 N44 0.8(5) . .
N43 N42 C46 C45 -176.4(4) . .
C47 N44 C46 N42 -0.9(5) . .
C51 N44 C46 N42 178.9(4) . .
C47 N44 C46 C45 176.2(4) . .
C51 N44 C46 C45 -4.0(8) . .
N41 C45 C46 N42 173.0(4) . .
C44 C45 C46 N42 -5.2(7) . .
N41 C45 C46 N44 -3.8(7) . .
C44 C45 C46 N44 178.1(4) . .
N42 N43 C47 N44 -0.2(5) . .
Cu1 N43 C47 N44 -179.8(3) . .
N42 N43 C47 C48 179.3(5) . .
Cu1 N43 C47 C48 -0.3(8) . .
C46 N44 C47 N43 0.6(5) . .
C51 N44 C47 N43 -179.2(4) . .
C46 N44 C47 C48 -178.9(4) . .
C51 N44 C47 C48 1.2(6) . .
N43 C47 C48 C49 179.9(5) . .
N44 C47 C48 C49 -0.7(7) . .
C47 C48 C49 C50 -0.6(7) . .
C48 C49 C50 C51 1.5(8) . .
C49 C50 C51 N44 -0.9(7) . .
C47 N44 C51 C50 -0.4(7) . .
C46 N44 C51 C50 179.8(5) . .
O31 Cl31 O31 Cl31 -0.008(3) 2_356 2_356
O32 Cl31 O31 Cl31 -124.5(7) . 2_356
O33 Cl31 O31 Cl31 122.9(7) . 2_356
O32 Cl31 O31 Cl31 36.9(5) 2_356 2_356
O33 Cl31 O31 Cl31 -38.2(5) 2_356 2_356
O31 Cl31 O32 Cl31 -82.5(7) 2_356 2_356
O31 Cl31 O32 Cl31 67.1(6) . 2_356
O33 Cl31 O32 Cl31 170.1(8) . 2_356
O32 Cl31 O32 Cl31 -0.007(3) 2_356 2_356
O33 Cl31 O32 Cl31 -6.6(6) 2_356 2_356
O31 Cl31 O33 Cl31 81.8(7) 2_356 2_356
O31 Cl31 O33 Cl31 -67.3(6) . 2_356
O32 Cl31 O33 Cl31 -170.3(8) . 2_356
O32 Cl31 O33 Cl31 6.4(6) 2_356 2_356
O33 Cl31 O33 Cl31 0.002(2) 2_356 2_356
