#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345951.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_4345951
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Wojciechowska, Agnieszka'
'Stoian, Sebastian A.'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M =
 Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic
 Superexchange Interactions.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02933
_journal_year                    2017
_chemical_formula_moiety         'C40 H36 Cl Cu2 N16, 2(C2 H3 N), 3(Cl O4)'
_chemical_formula_sum            'C44 H42 Cl4 Cu2 N18 O12'
_chemical_formula_weight         1283.84
_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                99.5320(10)
_cell_angle_beta                 91.3820(10)
_cell_angle_gamma                111.3240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2560(4)
_cell_length_b                   12.8684(6)
_cell_length_c                   21.3259(9)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.366
_cell_measurement_theta_min      2.347
_cell_volume                     2574.75(19)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41407
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate, parallelogram'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+1.0597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                8600
_reflns_number_total             10531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           9_2ACN_ef343a1s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345951
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
Cu1 Cu 0.38062(3) 0.31557(3) 0.441041(16) 0.02205(9) Uani 1 1 d .
Cl1 Cl 0.5000 0.5000 0.5000 0.0340(2) Uani 1 2 d S
C11 C -0.0508(3) 0.1777(2) 0.38427(13) 0.0262(6) Uani 1 1 d .
H11 H -0.1296 0.1824 0.3624 0.031 Uiso 1 1 calc R
C12 C -0.0456(3) 0.0850(2) 0.40505(15) 0.0327(7) Uani 1 1 d .
H12 H -0.1189 0.0124 0.4004 0.039 Uiso 1 1 calc R
C13 C 0.0901(3) 0.1185(2) 0.43474(13) 0.0261(6) Uani 1 1 d .
H13 H 0.1244 0.0708 0.4540 0.031 Uiso 1 1 calc R
C21 C 0.2598(3) 0.4696(3) 0.30887(13) 0.0284(6) Uani 1 1 d .
H21 H 0.1937 0.4957 0.2916 0.034 Uiso 1 1 calc R
C22 C 0.3940(3) 0.4909(3) 0.29253(14) 0.0350(7) Uani 1 1 d .
H22 H 0.4396 0.5342 0.2619 0.042 Uiso 1 1 calc R
C23 C 0.4498(3) 0.4360(3) 0.33022(14) 0.0317(7) Uani 1 1 d .
H23 H 0.5419 0.4352 0.3289 0.038 Uiso 1 1 calc R
C31 C 0.4195(3) 0.9097(2) 0.62413(15) 0.0308(7) Uani 1 1 d .
H31 H 0.3610 0.9489 0.6148 0.037 Uiso 1 1 calc R
C32 C 0.4920(3) 0.9248(2) 0.68114(16) 0.0373(7) Uani 1 1 d .
H32 H 0.4949 0.9759 0.7193 0.045 Uiso 1 1 calc R
C33 C 0.5611(3) 0.8489(2) 0.67160(14) 0.0308(6) Uani 1 1 d .
H33 H 0.6214 0.8408 0.7034 0.037 Uiso 1 1 calc R
C41 C 0.4909(3) 0.8187(2) 0.41861(14) 0.0306(7) Uani 1 1 d .
H41 H 0.4280 0.8480 0.4015 0.037 Uiso 1 1 calc R
C42 C 0.6047(3) 0.8053(2) 0.39046(15) 0.0315(7) Uani 1 1 d .
H42 H 0.6360 0.8231 0.3506 0.038 Uiso 1 1 calc R
C43 C 0.6641(3) 0.7600(2) 0.43302(13) 0.0264(6) Uani 1 1 d .
H43 H 0.7452 0.7418 0.4266 0.032 Uiso 1 1 calc R
C111 C 0.1212(2) 0.3791(2) 0.39377(12) 0.0204(5) Uani 1 1 d .
H111 H 0.0415 0.3892 0.3710 0.024 Uiso 1 1 calc R
C112 C 0.1589(2) 0.4603(2) 0.45740(12) 0.0183(5) Uani 1 1 d .
C113 C 0.1090(2) 0.4231(2) 0.51305(13) 0.0213(5) Uani 1 1 d .
H113 H 0.0490 0.3463 0.5114 0.026 Uiso 1 1 calc R
C114 C 0.1472(2) 0.4984(2) 0.57077(13) 0.0234(6) Uani 1 1 d .
H114 H 0.1138 0.4729 0.6088 0.028 Uiso 1 1 calc R
C115 C 0.2342(2) 0.6112(2) 0.57357(13) 0.0221(5) Uani 1 1 d .
H115 H 0.2606 0.6623 0.6134 0.026 Uiso 1 1 calc R
C116 C 0.2826(2) 0.6494(2) 0.51807(13) 0.0201(5) Uani 1 1 d .
C117 C 0.2433(2) 0.5738(2) 0.46034(12) 0.0194(5) Uani 1 1 d .
H117 H 0.2745 0.5999 0.4222 0.023 Uiso 1 1 calc R
C118 C 0.3782(2) 0.7727(2) 0.51966(13) 0.0222(6) Uani 1 1 d .
H118 H 0.3181 0.8134 0.5069 0.027 Uiso 1 1 calc R
N11 N 0.1645(2) 0.22624(18) 0.43232(11) 0.0218(5) Uani 1 1 d .
N12 N 0.0761(2) 0.26169(18) 0.40036(10) 0.0199(4) Uani 1 1 d .
N21 N 0.3565(2) 0.38489(19) 0.36834(11) 0.0240(5) Uani 1 1 d .
N22 N 0.2389(2) 0.40485(18) 0.35385(10) 0.0209(5) Uani 1 1 d .
N31 N 0.5321(2) 0.78934(19) 0.61246(11) 0.0255(5) Uani 1 1 d .
N32 N 0.4451(2) 0.82920(18) 0.58307(11) 0.0244(5) Uani 1 1 d .
N41 N 0.5914(2) 0.74573(18) 0.48389(11) 0.0232(5) Uani 1 1 d .
N42 N 0.4848(2) 0.78280(18) 0.47452(11) 0.0230(5) Uani 1 1 d .
Cu2 Cu 0.53944(3) 0.59517(2) 0.108169(15) 0.01886(9) Uani 1 1 d .
Cl2 Cl 0.5000 0.5000 0.0000 0.0288(2) Uani 1 2 d S
C51 C 0.2127(3) 0.6359(2) 0.21338(13) 0.0259(6) Uani 1 1 d .
H51 H 0.1209 0.6039 0.2265 0.031 Uiso 1 1 calc R
C52 C 0.3098(3) 0.7417(2) 0.23691(13) 0.0291(6) Uani 1 1 d .
H52 H 0.3004 0.7976 0.2697 0.035 Uiso 1 1 calc R
C53 C 0.4258(3) 0.7500(2) 0.20232(13) 0.0259(6) Uani 1 1 d .
H53 H 0.5105 0.8151 0.2082 0.031 Uiso 1 1 calc R
C61 C 0.2565(3) 0.3014(2) 0.15123(14) 0.0317(7) Uani 1 1 d .
H61 H 0.1631 0.2544 0.1566 0.038 Uiso 1 1 calc R
C62 C 0.3724(3) 0.2727(2) 0.15382(15) 0.0355(7) Uani 1 1 d .
H62 H 0.3763 0.2032 0.1616 0.043 Uiso 1 1 calc R
C63 C 0.4826(3) 0.3667(2) 0.14263(13) 0.0275(6) Uani 1 1 d .
H63 H 0.5774 0.3720 0.1418 0.033 Uiso 1 1 calc R
C71 C 0.0608(3) 0.2555(2) -0.21324(13) 0.0259(6) Uani 1 1 d .
H71 H -0.0344 0.2050 -0.2163 0.031 Uiso 1 1 calc R
C72 C 0.1281(3) 0.3077(3) -0.26033(14) 0.0321(7) Uani 1 1 d .
H72 H 0.0903 0.3007 -0.3026 0.038 Uiso 1 1 calc R
C73 C 0.2640(3) 0.3737(2) -0.23320(14) 0.0298(6) Uani 1 1 d .
H73 H 0.3352 0.4205 -0.2550 0.036 Uiso 1 1 calc R
C81 C 0.1897(3) 0.1251(2) -0.04716(13) 0.0273(6) Uani 1 1 d .
H81 H 0.0976 0.0781 -0.0400 0.033 Uiso 1 1 calc R
C82 C 0.3127(3) 0.1152(2) -0.02830(14) 0.0310(6) Uani 1 1 d .
H82 H 0.3233 0.0607 -0.0056 0.037 Uiso 1 1 calc R
C83 C 0.4184(3) 0.2017(2) -0.04929(13) 0.0266(6) Uani 1 1 d .
H83 H 0.5158 0.2154 -0.0434 0.032 Uiso 1 1 calc R
C121 C 0.2107(2) 0.4729(2) 0.12861(13) 0.0224(6) Uani 1 1 d .
H121 H 0.1162 0.4336 0.1430 0.027 Uiso 1 1 calc R
C122 C 0.1892(2) 0.4753(2) 0.05824(12) 0.0207(5) Uani 1 1 d .
C123 C 0.1884(2) 0.5722(2) 0.03802(13) 0.0233(6) Uani 1 1 d .
H123 H 0.2032 0.6396 0.0682 0.028 Uiso 1 1 calc R
C124 C 0.1657(2) 0.5695(2) -0.02660(13) 0.0249(6) Uani 1 1 d .
H124 H 0.1631 0.6351 -0.0407 0.030 Uiso 1 1 calc R
C125 C 0.1466(2) 0.4727(2) -0.07083(13) 0.0225(6) Uani 1 1 d .
H125 H 0.1323 0.4722 -0.1151 0.027 Uiso 1 1 calc R
C126 C 0.1484(2) 0.3763(2) -0.05061(12) 0.0197(5) Uani 1 1 d .
C127 C 0.1671(2) 0.3771(2) 0.01424(12) 0.0199(5) Uani 1 1 d .
H127 H 0.1647 0.3102 0.0284 0.024 Uiso 1 1 calc R
C128 C 0.1308(2) 0.2682(2) -0.09746(13) 0.0214(5) Uani 1 1 d .
H128 H 0.0316 0.2142 -0.0983 0.026 Uiso 1 1 calc R
N51 N 0.4031(2) 0.65572(18) 0.16019(10) 0.0213(5) Uani 1 1 d .
N52 N 0.2708(2) 0.58494(18) 0.16811(10) 0.0213(5) Uani 1 1 d .
N61 N 0.4386(2) 0.44858(18) 0.13316(10) 0.0215(5) Uani 1 1 d .
N62 N 0.2979(2) 0.40773(18) 0.13980(10) 0.0233(5) Uani 1 1 d .
N71 N 0.2821(2) 0.36315(18) -0.17329(11) 0.0234(5) Uani 1 1 d .
N72 N 0.15484(19) 0.28897(18) -0.16144(10) 0.0209(5) Uani 1 1 d .
N81 N 0.3650(2) 0.26278(17) -0.07889(10) 0.0209(5) Uani 1 1 d .
N82 N 0.2232(2) 0.21371(17) -0.07770(10) 0.0213(5) Uani 1 1 d .
Cl11 Cl 0.13771(6) 0.85225(6) 0.40317(3) 0.02721(15) Uani 1 1 d .
O11 O 0.1495(2) 0.74326(18) 0.39429(13) 0.0529(7) Uani 1 1 d .
O12 O 0.2396(2) 0.92860(18) 0.45449(11) 0.0426(6) Uani 1 1 d .
O13 O -0.00055(19) 0.84157(19) 0.41903(11) 0.0409(5) Uani 1 1 d .
O14 O 0.1651(2) 0.89710(19) 0.34582(11) 0.0454(6) Uani 1 1 d .
Cl21 Cl 0.86055(6) 0.37706(6) 0.24769(3) 0.02824(15) Uani 1 1 d .
O21 O 0.7188(2) 0.3630(2) 0.25953(12) 0.0555(7) Uani 1 1 d .
O22 O 0.8891(3) 0.2810(2) 0.25963(13) 0.0582(7) Uani 1 1 d .
O23 O 0.8818(2) 0.39144(18) 0.18320(10) 0.0407(5) Uani 1 1 d .
O24 O 0.95552(19) 0.47699(18) 0.29004(10) 0.0353(5) Uani 1 1 d .
Cl31 Cl 0.26603(6) 0.93465(5) 0.11237(3) 0.02667(15) Uani 1 1 d .
O31 O 0.1979(2) 0.81981(17) 0.12057(11) 0.0406(5) Uani 1 1 d .
O32 O 0.3478(3) 1.0023(2) 0.16958(13) 0.0626(7) Uani 1 1 d .
O33 O 0.1606(2) 0.97736(18) 0.09570(11) 0.0392(5) Uani 1 1 d .
O34 O 0.3567(2) 0.9369(2) 0.06191(12) 0.0561(7) Uani 1 1 d .
N91 N 0.7531(3) -0.0496(3) 0.24755(19) 0.0706(11) Uani 1 1 d .
C91 C 0.8669(4) -0.0055(3) 0.24076(17) 0.0475(9) Uani 1 1 d .
C92 C 1.0168(4) 0.0525(3) 0.2351(2) 0.0648(12) Uani 1 1 d .
H92A H 1.0423 0.1347 0.2476 0.097 Uiso 1 1 calc R
H92B H 1.0369 0.0344 0.1909 0.097 Uiso 1 1 calc R
H92C H 1.0716 0.0273 0.2632 0.097 Uiso 1 1 calc R
N92 N 0.9314(3) 0.1728(3) 0.08679(18) 0.0641(10) Uani 1 1 d .
C93 C 0.8199(3) 0.1562(3) 0.0982(2) 0.0501(9) Uani 1 1 d .
C94 C 0.6749(4) 0.1342(4) 0.1131(2) 0.0791(15) Uani 1 1 d .
H94A H 0.6202 0.1389 0.0761 0.119 Uiso 1 1 calc R
H94B H 0.6737 0.1908 0.1497 0.119 Uiso 1 1 calc R
H94C H 0.6335 0.0581 0.1234 0.119 Uiso 1 1 calc R
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
N41 Cu1 N21 177.09(9) 2_666 .
N41 Cu1 N11 92.48(8) 2_666 .
N21 Cu1 N11 88.94(8) . .
N41 Cu1 N31 88.95(9) 2_666 2_666
N21 Cu1 N31 93.08(9) . 2_666
N11 Cu1 N31 106.75(8) . 2_666
N41 Cu1 Cl1 89.07(7) 2_666 .
N21 Cu1 Cl1 88.04(7) . .
N11 Cu1 Cl1 125.84(6) . .
N31 Cu1 Cl1 127.40(6) 2_666 .
N41 Cu1 Cu1 89.07(7) 2_666 2_666
N21 Cu1 Cu1 88.04(7) . 2_666
N11 Cu1 Cu1 125.84(6) . 2_666
N31 Cu1 Cu1 127.40(6) 2_666 2_666
Cl1 Cu1 Cu1 0.000(7) . 2_666
Cu1 Cl1 Cu1 180.0 2_666 .
N12 C11 C12 107.6(2) . .
N12 C11 H11 126.2 . .
C12 C11 H11 126.2 . .
C11 C12 C13 105.7(2) . .
C11 C12 H12 127.2 . .
C13 C12 H12 127.2 . .
N11 C13 C12 110.6(2) . .
N11 C13 H13 124.7 . .
C12 C13 H13 124.7 . .
N22 C21 C22 107.3(2) . .
N22 C21 H21 126.4 . .
C22 C21 H21 126.4 . .
C21 C22 C23 105.6(2) . .
C21 C22 H22 127.2 . .
C23 C22 H22 127.2 . .
N21 C23 C22 110.7(2) . .
N21 C23 H23 124.7 . .
C22 C23 H23 124.7 . .
N32 C31 C32 108.0(3) . .
N32 C31 H31 126.0 . .
C32 C31 H31 126.0 . .
C31 C32 C33 105.0(3) . .
C31 C32 H32 127.5 . .
C33 C32 H32 127.5 . .
N31 C33 C32 111.4(3) . .
N31 C33 H33 124.3 . .
C32 C33 H33 124.3 . .
N42 C41 C42 107.7(2) . .
N42 C41 H41 126.1 . .
C42 C41 H41 126.1 . .
C41 C42 C43 105.2(3) . .
C41 C42 H42 127.4 . .
C43 C42 H42 127.4 . .
N41 C43 C42 110.6(2) . .
N41 C43 H43 124.7 . .
C42 C43 H43 124.7 . .
N12 C111 N22 109.2(2) . .
N12 C111 C112 112.9(2) . .
N22 C111 C112 111.34(19) . .
N12 C111 H111 107.8 . .
N22 C111 H111 107.8 . .
C112 C111 H111 107.8 . .
C117 C112 C113 119.4(2) . .
C117 C112 C111 119.7(2) . .
C113 C112 C111 120.9(2) . .
C114 C113 C112 119.8(2) . .
C114 C113 H113 120.1 . .
C112 C113 H113 120.1 . .
C113 C114 C115 120.5(2) . .
C113 C114 H114 119.7 . .
C115 C114 H114 119.7 . .
C116 C115 C114 120.0(2) . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C117 C116 C115 119.2(2) . .
C117 C116 C118 119.6(2) . .
C115 C116 C118 121.2(2) . .
C116 C117 C112 121.0(2) . .
C116 C117 H117 119.5 . .
C112 C117 H117 119.5 . .
N32 C118 N42 109.70(19) . .
N32 C118 C116 111.9(2) . .
N42 C118 C116 112.2(2) . .
N32 C118 H118 107.6 . .
N42 C118 H118 107.6 . .
C116 C118 H118 107.6 . .
C13 N11 N12 105.3(2) . .
C13 N11 Cu1 130.81(17) . .
N12 N11 Cu1 120.54(15) . .
C11 N12 N11 110.8(2) . .
C11 N12 C111 129.3(2) . .
N11 N12 C111 119.54(19) . .
C23 N21 N22 105.5(2) . .
C23 N21 Cu1 130.02(18) . .
N22 N21 Cu1 123.78(16) . .
C21 N22 N21 111.0(2) . .
C21 N22 C111 126.2(2) . .
N21 N22 C111 121.4(2) . .
C33 N31 N32 104.9(2) . .
C33 N31 Cu1 133.47(18) . 2_666
N32 N31 Cu1 120.29(17) . 2_666
C31 N32 N31 110.7(2) . .
C31 N32 C118 128.9(2) . .
N31 N32 C118 119.7(2) . .
C43 N41 N42 106.0(2) . .
C43 N41 Cu1 130.31(18) . 2_666
N42 N41 Cu1 123.73(17) . 2_666
C41 N42 N41 110.5(2) . .
C41 N42 C118 128.6(2) . .
N41 N42 C118 120.8(2) . .
N81 Cu2 N61 177.04(9) 2_665 .
N81 Cu2 N51 94.08(8) 2_665 .
N61 Cu2 N51 86.86(8) . .
N81 Cu2 N71 88.20(8) 2_665 2_665
N61 Cu2 N71 94.27(8) . 2_665
N51 Cu2 N71 104.73(8) . 2_665
N81 Cu2 Cl2 88.38(6) 2_665 .
N61 Cu2 Cl2 88.82(6) . .
N51 Cu2 Cl2 127.16(6) . .
N71 Cu2 Cl2 128.11(6) 2_665 .
N81 Cu2 Cu2 88.38(6) 2_665 2_665
N61 Cu2 Cu2 88.82(6) . 2_665
N51 Cu2 Cu2 127.16(6) . 2_665
N71 Cu2 Cu2 128.11(6) 2_665 2_665
Cl2 Cu2 Cu2 0.000(8) . 2_665
Cu2 Cl2 Cu2 180.000(18) 2_665 .
N52 C51 C52 107.5(2) . .
N52 C51 H51 126.2 . .
C52 C51 H51 126.2 . .
C51 C52 C53 105.0(2) . .
C51 C52 H52 127.5 . .
C53 C52 H52 127.5 . .
N51 C53 C52 111.6(2) . .
N51 C53 H53 124.2 . .
C52 C53 H53 124.2 . .
N62 C61 C62 108.0(2) . .
N62 C61 H61 126.0 . .
C62 C61 H61 126.0 . .
C61 C62 C63 105.1(3) . .
C61 C62 H62 127.5 . .
C63 C62 H62 127.5 . .
N61 C63 C62 111.1(2) . .
N61 C63 H63 124.4 . .
C62 C63 H63 124.4 . .
N72 C71 C72 107.2(2) . .
N72 C71 H71 126.4 . .
C72 C71 H71 126.4 . .
C71 C72 C73 105.2(3) . .
C71 C72 H72 127.4 . .
C73 C72 H72 127.4 . .
N71 C73 C72 111.8(2) . .
N71 C73 H73 124.1 . .
C72 C73 H73 124.1 . .
N82 C81 C82 107.4(2) . .
N82 C81 H81 126.3 . .
C82 C81 H81 126.3 . .
C81 C82 C83 105.4(2) . .
C81 C82 H82 127.3 . .
C83 C82 H82 127.3 . .
N81 C83 C82 110.9(2) . .
N81 C83 H83 124.6 . .
C82 C83 H83 124.6 . .
N52 C121 N62 109.21(19) . .
N52 C121 C122 113.2(2) . .
N62 C121 C122 111.9(2) . .
N52 C121 H121 107.4 . .
N62 C121 H121 107.4 . .
C122 C121 H121 107.4 . .
C127 C122 C123 120.3(2) . .
C127 C122 C121 118.4(2) . .
C123 C122 C121 121.3(2) . .
C124 C123 C122 119.2(3) . .
C124 C123 H123 120.4 . .
C122 C123 H123 120.4 . .
C125 C124 C123 120.8(3) . .
C125 C124 H124 119.6 . .
C123 C124 H124 119.6 . .
C124 C125 C126 119.9(3) . .
C124 C125 H125 120.0 . .
C126 C125 H125 120.0 . .
C125 C126 C127 119.7(2) . .
C125 C126 C128 122.0(2) . .
C127 C126 C128 118.3(2) . .
C122 C127 C126 120.1(2) . .
C122 C127 H127 120.0 . .
C126 C127 H127 120.0 . .
N72 C128 N82 109.6(2) . .
N72 C128 C126 111.9(2) . .
N82 C128 C126 111.7(2) . .
N72 C128 H128 107.8 . .
N82 C128 H128 107.8 . .
C126 C128 H128 107.8 . .
C53 N51 N52 104.8(2) . .
C53 N51 Cu2 131.95(17) . .
N52 N51 Cu2 121.33(16) . .
C51 N52 N51 111.1(2) . .
C51 N52 C121 129.2(2) . .
N51 N52 C121 119.7(2) . .
C63 N61 N62 105.6(2) . .
C63 N61 Cu2 130.58(18) . .
N62 N61 Cu2 123.68(16) . .
C61 N62 N61 110.2(2) . .
C61 N62 C121 128.3(2) . .
N61 N62 C121 121.2(2) . .
C73 N71 N72 104.6(2) . .
C73 N71 Cu2 134.13(17) . 2_665
N72 N71 Cu2 119.62(16) . 2_665
C71 N72 N71 111.1(2) . .
C71 N72 C128 128.5(2) . .
N71 N72 C128 119.80(19) . .
C83 N81 N82 105.4(2) . .
C83 N81 Cu2 129.64(17) . 2_665
N82 N81 Cu2 124.42(16) . 2_665
C81 N82 N81 110.8(2) . .
C81 N82 C128 127.5(2) . .
N81 N82 C128 120.78(19) . .
O14 Cl11 O13 109.58(14) . .
O14 Cl11 O11 109.62(15) . .
O13 Cl11 O11 109.78(14) . .
O14 Cl11 O12 109.19(14) . .
O13 Cl11 O12 109.46(14) . .
O11 Cl11 O12 109.20(13) . .
O22 Cl21 O23 110.58(15) . .
O22 Cl21 O21 110.16(16) . .
O23 Cl21 O21 109.50(14) . .
O22 Cl21 O24 108.55(14) . .
O23 Cl21 O24 108.87(13) . .
O21 Cl21 O24 109.14(14) . .
O32 Cl31 O31 110.07(15) . .
O32 Cl31 O34 109.12(17) . .
O31 Cl31 O34 108.75(15) . .
O32 Cl31 O33 110.24(15) . .
O31 Cl31 O33 108.83(12) . .
O34 Cl31 O33 109.81(13) . .
N91 C91 C92 177.3(4) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N92 C93 C94 179.8(5) . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N41 1.957(2) 2_666
Cu1 N21 1.965(2) .
Cu1 N11 2.080(2) .
Cu1 N31 2.084(2) 2_666
Cu1 Cl1 2.3530(3) .
Cu1 Cu1 4.7061(7) 2_666
Cl1 Cu1 2.3530(3) 2_666
C11 N12 1.346(3) .
C11 C12 1.357(4) .
C11 H11 0.9500 .
C12 C13 1.398(4) .
C12 H12 0.9500 .
C13 N11 1.327(3) .
C13 H13 0.9500 .
C21 N22 1.343(3) .
C21 C22 1.368(4) .
C21 H21 0.9500 .
C22 C23 1.390(4) .
C22 H22 0.9500 .
C23 N21 1.329(3) .
C23 H23 0.9500 .
C31 N32 1.348(3) .
C31 C32 1.357(4) .
C31 H31 0.9500 .
C32 C33 1.394(4) .
C32 H32 0.9500 .
C33 N31 1.327(4) .
C33 H33 0.9500 .
C41 N42 1.343(3) .
C41 C42 1.378(4) .
C41 H41 0.9500 .
C42 C43 1.393(4) .
C42 H42 0.9500 .
C43 N41 1.331(3) .
C43 H43 0.9500 .
C111 N12 1.443(3) .
C111 N22 1.464(3) .
C111 C112 1.514(4) .
C111 H111 1.0000 .
C112 C117 1.391(3) .
C112 C113 1.392(4) .
C113 C114 1.383(4) .
C113 H113 0.9500 .
C114 C115 1.391(4) .
C114 H114 0.9500 .
C115 C116 1.390(4) .
C115 H115 0.9500 .
C116 C117 1.385(4) .
C116 C118 1.527(3) .
C117 H117 0.9500 .
C118 N32 1.447(3) .
C118 N42 1.459(3) .
C118 H118 1.0000 .
N11 N12 1.367(3) .
N21 N22 1.360(3) .
N31 N32 1.366(3) .
N31 Cu1 2.084(2) 2_666
N41 N42 1.365(3) .
N41 Cu1 1.956(2) 2_666
Cu2 N81 1.948(2) 2_665
Cu2 N61 1.963(2) .
Cu2 N51 2.091(2) .
Cu2 N71 2.117(2) 2_665
Cu2 Cl2 2.3757(3) .
Cu2 Cu2 4.7514(6) 2_665
Cl2 Cu2 2.3757(3) 2_665
C51 N52 1.349(3) .
C51 C52 1.364(4) .
C51 H51 0.9500 .
C52 C53 1.396(4) .
C52 H52 0.9500 .
C53 N51 1.326(3) .
C53 H53 0.9500 .
C61 N62 1.344(3) .
C61 C62 1.370(4) .
C61 H61 0.9500 .
C62 C63 1.383(4) .
C62 H62 0.9500 .
C63 N61 1.330(3) .
C63 H63 0.9500 .
C71 N72 1.351(3) .
C71 C72 1.362(4) .
C71 H71 0.9500 .
C72 C73 1.391(4) .
C72 H72 0.9500 .
C73 N71 1.322(3) .
C73 H73 0.9500 .
C81 N82 1.347(3) .
C81 C82 1.371(4) .
C81 H81 0.9500 .
C82 C83 1.387(4) .
C82 H82 0.9500 .
C83 N81 1.334(3) .
C83 H83 0.9500 .
C121 N52 1.448(3) .
C121 N62 1.470(3) .
C121 C122 1.518(4) .
C121 H121 1.0000 .
C122 C127 1.384(4) .
C122 C123 1.389(4) .
C123 C124 1.385(4) .
C123 H123 0.9500 .
C124 C125 1.380(4) .
C124 H124 0.9500 .
C125 C126 1.386(4) .
C125 H125 0.9500 .
C126 C127 1.389(4) .
C126 C128 1.520(4) .
C127 H127 0.9500 .
C128 N72 1.443(3) .
C128 N82 1.460(3) .
C128 H128 1.0000 .
N51 N52 1.365(3) .
N61 N62 1.364(3) .
N71 N72 1.367(3) .
N71 Cu2 2.117(2) 2_665
N81 N82 1.361(3) .
N81 Cu2 1.949(2) 2_665
Cl11 O14 1.428(2) .
Cl11 O13 1.4286(19) .
Cl11 O11 1.433(2) .
Cl11 O12 1.448(2) .
Cl21 O22 1.429(2) .
Cl21 O23 1.429(2) .
Cl21 O21 1.432(2) .
Cl21 O24 1.442(2) .
Cl31 O32 1.420(2) .
Cl31 O31 1.429(2) .
Cl31 O34 1.436(2) .
Cl31 O33 1.441(2) .
N91 C91 1.122(4) .
C91 C92 1.463(5) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
N92 C93 1.125(4) .
C93 C94 1.463(5) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
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
N12 C11 C12 C13 0.5(3) . .
C11 C12 C13 N11 0.0(3) . .
N22 C21 C22 C23 -0.2(3) . .
C21 C22 C23 N21 -0.8(4) . .
N32 C31 C32 C33 -0.2(3) . .
C31 C32 C33 N31 -0.7(3) . .
N42 C41 C42 C43 -0.1(3) . .
C41 C42 C43 N41 0.3(3) . .
N12 C111 C112 C117 160.2(2) . .
N22 C111 C112 C117 37.0(3) . .
N12 C111 C112 C113 -20.4(3) . .
N22 C111 C112 C113 -143.6(2) . .
C117 C112 C113 C114 -1.9(3) . .
C111 C112 C113 C114 178.7(2) . .
C112 C113 C114 C115 0.5(4) . .
C113 C114 C115 C116 0.5(4) . .
C114 C115 C116 C117 -0.1(3) . .
C114 C115 C116 C118 180.0(2) . .
C115 C116 C117 C112 -1.4(3) . .
C118 C116 C117 C112 178.6(2) . .
C113 C112 C117 C116 2.3(3) . .
C111 C112 C117 C116 -178.3(2) . .
C117 C116 C118 N32 -161.1(2) . .
C115 C116 C118 N32 18.8(3) . .
C117 C116 C118 N42 -37.3(3) . .
C115 C116 C118 N42 142.7(2) . .
C12 C13 N11 N12 -0.5(3) . .
C12 C13 N11 Cu1 -159.2(2) . .
N41 Cu1 N11 C13 -46.2(3) 2_666 .
N21 Cu1 N11 C13 136.3(2) . .
N31 Cu1 N11 C13 43.5(3) 2_666 .
Cl1 Cu1 N11 C13 -136.8(2) . .
Cu1 Cu1 N11 C13 -136.8(2) 2_666 .
N41 Cu1 N11 N12 157.77(19) 2_666 .
N21 Cu1 N11 N12 -19.68(19) . .
N31 Cu1 N11 N12 -112.58(18) 2_666 .
Cl1 Cu1 N11 N12 67.1(2) . .
Cu1 Cu1 N11 N12 67.1(2) 2_666 .
C12 C11 N12 N11 -0.9(3) . .
C12 C11 N12 C111 -174.4(3) . .
C13 N11 N12 C11 0.8(3) . .
Cu1 N11 N12 C11 162.25(18) . .
C13 N11 N12 C111 175.1(2) . .
Cu1 N11 N12 C111 -23.5(3) . .
N22 C111 N12 C11 -121.2(3) . .
C112 C111 N12 C11 114.5(3) . .
N22 C111 N12 N11 65.8(3) . .
C112 C111 N12 N11 -58.6(3) . .
C22 C23 N21 N22 1.5(3) . .
C22 C23 N21 Cu1 -169.0(2) . .
N11 Cu1 N21 C23 -161.1(3) . .
N31 Cu1 N21 C23 -54.4(3) 2_666 .
Cl1 Cu1 N21 C23 73.0(3) . .
Cu1 Cu1 N21 C23 73.0(3) 2_666 .
N11 Cu1 N21 N22 30.0(2) . .
N31 Cu1 N21 N22 136.7(2) 2_666 .
Cl1 Cu1 N21 N22 -95.96(19) . .
Cu1 Cu1 N21 N22 -95.96(19) 2_666 .
C22 C21 N22 N21 1.1(3) . .
C22 C21 N22 C111 167.7(3) . .
C23 N21 N22 C21 -1.6(3) . .
Cu1 N21 N22 C21 169.61(19) . .
C23 N21 N22 C111 -168.9(2) . .
Cu1 N21 N22 C111 2.3(3) . .
N12 C111 N22 C21 139.9(3) . .
C112 C111 N22 C21 -94.8(3) . .
N12 C111 N22 N21 -54.8(3) . .
C112 C111 N22 N21 70.5(3) . .
C32 C33 N31 N32 1.2(3) . .
C32 C33 N31 Cu1 167.3(2) . 2_666
C32 C31 N32 N31 0.9(3) . .
C32 C31 N32 C118 170.8(2) . .
C33 N31 N32 C31 -1.3(3) . .
Cu1 N31 N32 C31 -169.68(17) 2_666 .
C33 N31 N32 C118 -172.3(2) . .
Cu1 N31 N32 C118 19.4(3) 2_666 .
N42 C118 N32 C31 126.7(3) . .
C116 C118 N32 C31 -108.1(3) . .
N42 C118 N32 N31 -64.2(3) . .
C116 C118 N32 N31 61.1(3) . .
C42 C43 N41 N42 -0.5(3) . .
C42 C43 N41 Cu1 179.06(19) . 2_666
C42 C41 N42 N41 -0.2(3) . .
C42 C41 N42 C118 -175.5(2) . .
C43 N41 N42 C41 0.4(3) . .
Cu1 N41 N42 C41 -179.15(18) 2_666 .
C43 N41 N42 C118 176.1(2) . .
Cu1 N41 N42 C118 -3.5(3) 2_666 .
N32 C118 N42 C41 -129.0(3) . .
C116 C118 N42 C41 106.0(3) . .
N32 C118 N42 N41 56.2(3) . .
C116 C118 N42 N41 -68.8(3) . .
N52 C51 C52 C53 0.9(3) . .
C51 C52 C53 N51 -0.2(3) . .
N62 C61 C62 C63 -0.7(3) . .
C61 C62 C63 N61 -0.4(3) . .
N72 C71 C72 C73 -0.7(3) . .
C71 C72 C73 N71 0.6(4) . .
N82 C81 C82 C83 -0.1(3) . .
C81 C82 C83 N81 0.7(3) . .
N52 C121 C122 C127 163.8(2) . .
N62 C121 C122 C127 39.8(3) . .
N52 C121 C122 C123 -17.7(3) . .
N62 C121 C122 C123 -141.6(2) . .
C127 C122 C123 C124 -0.2(3) . .
C121 C122 C123 C124 -178.8(2) . .
C122 C123 C124 C125 -1.2(3) . .
C123 C124 C125 C126 0.8(3) . .
C124 C125 C126 C127 1.1(3) . .
C124 C125 C126 C128 -178.8(2) . .
C123 C122 C127 C126 2.1(3) . .
C121 C122 C127 C126 -179.34(19) . .
C125 C126 C127 C122 -2.5(3) . .
C128 C126 C127 C122 177.38(19) . .
C125 C126 C128 N72 17.3(3) . .
C127 C126 C128 N72 -162.54(19) . .
C125 C126 C128 N82 140.7(2) . .
C127 C126 C128 N82 -39.2(3) . .
C52 C53 N51 N52 -0.6(3) . .
C52 C53 N51 Cu2 -164.59(19) . .
N81 Cu2 N51 C53 -49.0(3) 2_665 .
N61 Cu2 N51 C53 133.8(3) . .
N71 Cu2 N51 C53 40.2(3) 2_665 .
Cl2 Cu2 N51 C53 -140.1(2) . .
Cu2 Cu2 N51 C53 -140.1(2) 2_665 .
N81 Cu2 N51 N52 149.14(18) 2_665 .
N61 Cu2 N51 N52 -28.05(18) . .
N71 Cu2 N51 N52 -121.65(18) 2_665 .
Cl2 Cu2 N51 N52 58.1(2) . .
Cu2 Cu2 N51 N52 58.1(2) 2_665 .
C52 C51 N52 N51 -1.3(3) . .
C52 C51 N52 C121 -179.4(2) . .
C53 N51 N52 C51 1.2(3) . .
Cu2 N51 N52 C51 167.30(17) . .
C53 N51 N52 C121 179.4(2) . .
Cu2 N51 N52 C121 -14.4(3) . .
N62 C121 N52 C51 -120.8(3) . .
C122 C121 N52 C51 113.7(3) . .
N62 C121 N52 N51 61.3(3) . .
C122 C121 N52 N51 -64.2(3) . .
C62 C63 N61 N62 1.4(3) . .
C62 C63 N61 Cu2 -174.2(2) . .
N51 Cu2 N61 C63 -150.1(2) . .
N71 Cu2 N61 C63 -45.6(3) 2_665 .
Cl2 Cu2 N61 C63 82.5(2) . .
Cu2 Cu2 N61 C63 82.5(2) 2_665 .
N51 Cu2 N61 N62 35.03(19) . .
N71 Cu2 N61 N62 139.59(19) 2_665 .
Cl2 Cu2 N61 N62 -92.28(19) . .
Cu2 Cu2 N61 N62 -92.28(19) 2_665 .
C62 C61 N62 N61 1.6(3) . .
C62 C61 N62 C121 175.4(3) . .
C63 N61 N62 C61 -1.8(3) . .
Cu2 N61 N62 C61 174.11(19) . .
C63 N61 N62 C121 -176.2(2) . .
Cu2 N61 N62 C121 -0.3(3) . .
N52 C121 N62 C61 132.1(3) . .
C122 C121 N62 C61 -101.7(3) . .
N52 C121 N62 N61 -54.6(3) . .
C122 C121 N62 N61 71.5(3) . .
C72 C73 N71 N72 -0.1(3) . .
C72 C73 N71 Cu2 164.7(2) . 2_665
C72 C71 N72 N71 0.7(3) . .
C72 C71 N72 C128 171.9(3) . .
C73 N71 N72 C71 -0.3(3) . .
Cu2 N71 N72 C71 -167.87(17) 2_665 .
C73 N71 N72 C128 -172.4(2) . .
Cu2 N71 N72 C128 20.1(3) 2_665 .
N82 C128 N72 C71 124.7(3) . .
C126 C128 N72 C71 -110.8(3) . .
N82 C128 N72 N71 -64.8(3) . .
C126 C128 N72 N71 59.7(3) . .
C82 C83 N81 N82 -1.0(3) . .
C82 C83 N81 Cu2 171.0(2) . 2_665
C82 C81 N82 N81 -0.5(3) . .
C82 C81 N82 C128 -169.5(2) . .
C83 N81 N82 C81 0.9(3) . .
Cu2 N81 N82 C81 -171.58(18) 2_665 .
C83 N81 N82 C128 170.8(2) . .
Cu2 N81 N82 C128 -1.7(3) 2_665 .
N72 C128 N82 C81 -136.1(3) . .
C126 C128 N82 C81 99.2(3) . .
N72 C128 N82 N81 55.9(3) . .
C126 C128 N82 N81 -68.8(3) . .
