#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345952.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_4345952
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, 3(C2 H3 N), 3(B F4)'
_chemical_formula_sum            'C46 H45 B3 Cl Cu2 F12 N19'
_chemical_formula_weight         1286.97
_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                94.615(2)
_cell_angle_beta                 92.4000(10)
_cell_angle_gamma                109.9620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0411(7)
_cell_length_b                   13.0618(10)
_cell_length_c                   22.0678(17)
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.398
_cell_measurement_theta_min      2.228
_cell_volume                     2704.1(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0355
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38314
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         11102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0402
_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)+(0.0618P)²+1.3031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                9320
_reflns_number_total             11102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           10_ef389as
_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               4345952
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 0.55631(3) 0.57968(2) 0.602011(12) 0.02000(8) Uani 1 1 d .
Cl1 Cl 0.5000 0.5000 0.5000 0.02667(18) Uani 1 2 d S
C11 C 0.2415(3) 0.5846(2) 0.72283(11) 0.0311(5) Uani 1 1 d .
H11 H 0.1553 0.5466 0.7399 0.037 Uiso 1 1 calc R
C12 C 0.3356(3) 0.6854(2) 0.74368(12) 0.0373(6) Uani 1 1 d .
H12 H 0.3285 0.7317 0.7779 0.045 Uiso 1 1 calc R
C13 C 0.4447(3) 0.7064(2) 0.70405(11) 0.0295(5) Uani 1 1 d .
H13 H 0.5261 0.7712 0.7076 0.035 Uiso 1 1 calc R
C21 C 0.2991(3) 0.2787(2) 0.64531(11) 0.0295(5) Uani 1 1 d .
H21 H 0.2087 0.2297 0.6536 0.035 Uiso 1 1 calc R
C22 C 0.4190(3) 0.2532(2) 0.63899(12) 0.0338(6) Uani 1 1 d .
H22 H 0.4292 0.1840 0.6417 0.041 Uiso 1 1 calc R
C23 C 0.5233(3) 0.3509(2) 0.62771(11) 0.0301(5) Uani 1 1 d .
H23 H 0.6194 0.3591 0.6218 0.036 Uiso 1 1 calc R
C31 C 0.0282(3) 0.2892(2) 0.31019(11) 0.0280(5) Uani 1 1 d .
H31 H -0.0693 0.2468 0.3119 0.034 Uiso 1 1 calc R
C32 C 0.0917(3) 0.3357(2) 0.26083(11) 0.0336(6) Uani 1 1 d .
H32 H 0.0480 0.3326 0.2214 0.040 Uiso 1 1 calc R
C33 C 0.2338(3) 0.3884(2) 0.28051(11) 0.0299(5) Uani 1 1 d .
H33 H 0.3046 0.4272 0.2554 0.036 Uiso 1 1 calc R
C41 C 0.1869(3) 0.1325(2) 0.45563(11) 0.0305(5) Uani 1 1 d .
H41 H 0.0955 0.0843 0.4633 0.037 Uiso 1 1 calc R
C42 C 0.3134(3) 0.1170(2) 0.46718(12) 0.0354(6) Uani 1 1 d .
H42 H 0.3275 0.0566 0.4841 0.042 Uiso 1 1 calc R
C43 C 0.4168(3) 0.2085(2) 0.44884(11) 0.0299(5) Uani 1 1 d .
H43 H 0.5158 0.2205 0.4512 0.036 Uiso 1 1 calc R
C111 C 0.2337(2) 0.44706(19) 0.63452(10) 0.0229(5) Uani 1 1 d .
H111 H 0.1427 0.4032 0.6511 0.027 Uiso 1 1 calc R
C112 C 0.2004(2) 0.46412(19) 0.56871(10) 0.0213(5) Uani 1 1 d .
C113 C 0.1998(2) 0.56388(19) 0.55180(11) 0.0239(5) Uani 1 1 d .
H113 H 0.2186 0.6245 0.5817 0.029 Uiso 1 1 calc R
C114 C 0.1716(2) 0.57512(19) 0.49100(11) 0.0250(5) Uani 1 1 d .
H114 H 0.1707 0.6434 0.4794 0.030 Uiso 1 1 calc R
C115 C 0.1449(2) 0.48662(19) 0.44706(10) 0.0231(5) Uani 1 1 d .
H115 H 0.1262 0.4945 0.4055 0.028 Uiso 1 1 calc R
C116 C 0.1454(2) 0.38645(18) 0.46418(10) 0.0207(5) Uani 1 1 d .
C117 C 0.1705(2) 0.37506(18) 0.52514(10) 0.0212(5) Uani 1 1 d .
H117 H 0.1671 0.3060 0.5371 0.025 Uiso 1 1 calc R
C118 C 0.1186(2) 0.28693(19) 0.41844(10) 0.0224(5) Uani 1 1 d .
H118 H 0.0195 0.2360 0.4217 0.027 Uiso 1 1 calc R
N11 N 0.4196(2) 0.62400(16) 0.66073(9) 0.0244(4) Uani 1 1 d .
N12 N 0.2940(2) 0.54892(16) 0.67311(8) 0.0234(4) Uani 1 1 d .
N21 N 0.4700(2) 0.43101(16) 0.62638(8) 0.0225(4) Uani 1 1 d .
N22 N 0.33139(19) 0.38577(15) 0.63775(8) 0.0217(4) Uani 1 1 d .
N31 N 0.2582(2) 0.37792(16) 0.33873(8) 0.0241(4) Uani 1 1 d .
N32 N 0.13068(19) 0.31534(16) 0.35620(8) 0.0231(4) Uani 1 1 d .
N41 N 0.3578(2) 0.27662(15) 0.42756(8) 0.0226(4) Uani 1 1 d .
N42 N 0.2157(2) 0.22850(15) 0.43145(8) 0.0221(4) Uani 1 1 d .
Cu2 Cu 0.58997(3) 0.68423(2) 0.039388(12) 0.02201(8) Uani 1 1 d .
Cl2 Cl 0.5000 0.5000 0.0000 0.0347(2) Uani 1 2 d S
C51 C 0.3396(3) 0.8635(2) 0.10816(11) 0.0293(5) Uani 1 1 d .
H51 H 0.2667 0.8673 0.1334 0.035 Uiso 1 1 calc R
C52 C 0.4351(3) 0.9485(2) 0.08330(12) 0.0330(6) Uani 1 1 d .
H52 H 0.4412 1.0230 0.0873 0.040 Uiso 1 1 calc R
C53 C 0.5211(3) 0.9040(2) 0.05102(11) 0.0301(5) Uani 1 1 d .
H53 H 0.5982 0.9447 0.0294 0.036 Uiso 1 1 calc R
C61 C 0.4056(3) 0.6044(2) 0.19960(10) 0.0276(5) Uani 1 1 d .
H61 H 0.3307 0.5986 0.2255 0.033 Uiso 1 1 calc R
C62 C 0.5264(3) 0.5818(2) 0.21291(11) 0.0307(5) Uani 1 1 d .
H62 H 0.5514 0.5562 0.2493 0.037 Uiso 1 1 calc R
C63 C 0.6053(3) 0.6043(2) 0.16202(11) 0.0286(5) Uani 1 1 d .
H63 H 0.6957 0.5971 0.1582 0.034 Uiso 1 1 calc R
C71 C -0.0217(3) 0.1157(2) -0.05818(12) 0.0311(6) Uani 1 1 d .
H71 H -0.1096 0.0881 -0.0402 0.037 Uiso 1 1 calc R
C72 C 0.0120(3) 0.0776(2) -0.11266(13) 0.0389(6) Uani 1 1 d .
H72 H -0.0477 0.0188 -0.1403 0.047 Uiso 1 1 calc R
C73 C 0.1520(3) 0.1427(2) -0.11945(11) 0.0327(6) Uani 1 1 d .
H73 H 0.2042 0.1343 -0.1533 0.039 Uiso 1 1 calc R
C81 C 0.2164(3) 0.2249(2) 0.11832(11) 0.0295(5) Uani 1 1 d .
H81 H 0.1346 0.2070 0.1411 0.035 Uiso 1 1 calc R
C82 C 0.3484(3) 0.2263(2) 0.13764(12) 0.0381(6) Uani 1 1 d .
H82 H 0.3767 0.2095 0.1761 0.046 Uiso 1 1 calc R
C83 C 0.4326(3) 0.2573(2) 0.08907(11) 0.0320(6) Uani 1 1 d .
H83 H 0.5302 0.2651 0.0892 0.038 Uiso 1 1 calc R
C121 C 0.3058(2) 0.66367(19) 0.10719(10) 0.0223(5) Uani 1 1 d .
H121 H 0.2286 0.6640 0.1343 0.027 Uiso 1 1 calc R
C122 C 0.2389(2) 0.57881(19) 0.05285(10) 0.0216(5) Uani 1 1 d .
C123 C 0.2077(2) 0.6100(2) -0.00340(11) 0.0247(5) Uani 1 1 d .
H123 H 0.2292 0.6852 -0.0088 0.030 Uiso 1 1 calc R
C124 C 0.1450(2) 0.5304(2) -0.05153(11) 0.0269(5) Uani 1 1 d .
H124 H 0.1225 0.5514 -0.0898 0.032 Uiso 1 1 calc R
C125 C 0.1148(2) 0.4207(2) -0.04420(10) 0.0240(5) Uani 1 1 d .
H125 H 0.0725 0.3667 -0.0774 0.029 Uiso 1 1 calc R
C126 C 0.1466(2) 0.38957(19) 0.01205(10) 0.0217(5) Uani 1 1 d .
C127 C 0.2066(2) 0.46914(19) 0.06050(10) 0.0219(5) Uani 1 1 d .
H127 H 0.2257 0.4481 0.0992 0.026 Uiso 1 1 calc R
C128 C 0.1135(2) 0.26973(19) 0.02167(10) 0.0228(5) Uani 1 1 d .
H128 H 0.0228 0.2447 0.0423 0.027 Uiso 1 1 calc R
N51 N 0.4811(2) 0.79615(16) 0.05441(9) 0.0258(4) Uani 1 1 d .
N52 N 0.3692(2) 0.77307(16) 0.08986(9) 0.0236(4) Uani 1 1 d .
N61 N 0.5353(2) 0.63724(16) 0.11942(8) 0.0228(4) Uani 1 1 d .
N62 N 0.4128(2) 0.63618(15) 0.14302(8) 0.0222(4) Uani 1 1 d .
N71 N 0.2023(2) 0.21786(16) -0.07224(9) 0.0255(4) Uani 1 1 d .
N72 N 0.0945(2) 0.20039(16) -0.03471(9) 0.0243(4) Uani 1 1 d .
N81 N 0.3571(2) 0.27452(16) 0.04257(9) 0.0247(4) Uani 1 1 d .
N82 N 0.2243(2) 0.25388(16) 0.06109(8) 0.0230(4) Uani 1 1 d .
B1 B 0.8075(3) 0.1681(2) 0.12007(13) 0.0270(6) Uani 1 1 d .
F11 F 0.8095(2) 0.11764(15) 0.06265(8) 0.0602(6) Uani 1 1 d .
F12 F 0.90960(17) 0.27317(13) 0.12533(7) 0.0414(4) Uani 1 1 d .
F13 F 0.67633(18) 0.17519(17) 0.12751(9) 0.0583(5) Uani 1 1 d .
F14 F 0.8413(3) 0.11140(18) 0.16406(11) 0.0748(6) Uani 1 1 d .
B2 B 0.0554(4) 0.6717(3) 0.23778(15) 0.0454(8) Uani 1 1 d .
F21 F 0.0309(3) 0.5942(2) 0.18911(11) 0.1054(10) Uani 1 1 d .
F22 F 0.1590(3) 0.7649(2) 0.22682(12) 0.0916(8) Uani 1 1 d .
F23 F -0.0658(3) 0.6871(2) 0.25348(12) 0.0893(8) Uani 1 1 d .
F24 F 0.1001(3) 0.6295(2) 0.28688(13) 0.0992(9) Uani 1 1 d .
B3 B 0.7266(3) 0.0970(2) 0.41594(14) 0.0307(6) Uani 1 1 d .
F31 F 0.7505(2) 0.18085(16) 0.37955(10) 0.0700(6) Uani 1 1 d .
F32 F 0.6135(2) 0.01040(17) 0.39407(13) 0.0839(8) Uani 1 1 d .
F33 F 0.84479(19) 0.06753(17) 0.42312(11) 0.0674(6) Uani 1 1 d .
F34 F 0.6973(3) 0.1349(3) 0.47191(10) 0.0989(9) Uani 1 1 d .
N91 N 0.6057(3) 0.8589(2) 0.21981(12) 0.0473(6) Uani 1 1 d .
C91 C 0.5651(3) 0.9274(2) 0.23298(12) 0.0364(6) Uani 1 1 d .
C92 C 0.5118(5) 1.0149(3) 0.24902(15) 0.0647(11) Uani 1 1 d .
H92A H 0.5274 1.0635 0.2164 0.097 Uiso 1 1 calc R
H92B H 0.5621 1.0567 0.2871 0.097 Uiso 1 1 calc R
H92C H 0.4099 0.9840 0.2544 0.097 Uiso 1 1 calc R
N92 N 0.2214(3) 0.0947(3) 0.27415(17) 0.0687(9) Uani 1 1 d .
C93 C 0.1063(3) 0.0452(2) 0.27876(14) 0.0436(7) Uani 1 1 d .
C94 C -0.0422(3) -0.0175(3) 0.28311(16) 0.0541(8) Uani 1 1 d .
H94A H -0.1008 0.0093 0.2564 0.081 Uiso 1 1 calc R
H94B H -0.0665 -0.0093 0.3253 0.081 Uiso 1 1 calc R
H94C H -0.0597 -0.0949 0.2705 0.081 Uiso 1 1 calc R
N93 N 0.0325(3) 0.8398(3) 0.40601(16) 0.0752(10) Uani 1 1 d .
C95 C 0.1442(3) 0.8486(3) 0.39504(15) 0.0489(8) Uani 1 1 d .
C96 C 0.2881(4) 0.8621(3) 0.38130(18) 0.0636(10) Uani 1 1 d .
H96A H 0.3391 0.9389 0.3754 0.095 Uiso 1 1 calc R
H96B H 0.2868 0.8156 0.3440 0.095 Uiso 1 1 calc R
H96C H 0.3361 0.8411 0.4152 0.095 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 176.31(8) 2_666 .
N41 Cu1 N31 86.25(8) 2_666 2_666
N21 Cu1 N31 95.54(8) . 2_666
N41 Cu1 N11 96.70(8) 2_666 .
N21 Cu1 N11 86.16(8) . .
N31 Cu1 N11 100.26(7) 2_666 .
N41 Cu1 Cl1 89.41(6) 2_666 .
N21 Cu1 Cl1 87.01(6) . .
N31 Cu1 Cl1 132.74(6) 2_666 .
N11 Cu1 Cl1 126.97(5) . .
Cu1 Cl1 Cu1 179.999(13) . 2_666
N12 C11 C12 107.1(2) . .
N12 C11 H11 126.5 . .
C12 C11 H11 126.5 . .
C11 C12 C13 105.5(2) . .
C11 C12 H12 127.2 . .
C13 C12 H12 127.2 . .
N11 C13 C12 111.2(2) . .
N11 C13 H13 124.4 . .
C12 C13 H13 124.4 . .
N22 C21 C22 108.0(2) . .
N22 C21 H21 126.0 . .
C22 C21 H21 126.0 . .
C21 C22 C23 105.0(2) . .
C21 C22 H22 127.5 . .
C23 C22 H22 127.5 . .
N21 C23 C22 110.9(2) . .
N21 C23 H23 124.6 . .
C22 C23 H23 124.6 . .
N32 C31 C32 106.7(2) . .
N32 C31 H31 126.7 . .
C32 C31 H31 126.7 . .
C31 C32 C33 105.4(2) . .
C31 C32 H32 127.3 . .
C33 C32 H32 127.3 . .
N31 C33 C32 111.5(2) . .
N31 C33 H33 124.2 . .
C32 C33 H33 124.2 . .
N42 C41 C42 107.5(2) . .
N42 C41 H41 126.2 . .
C42 C41 H41 126.2 . .
C41 C42 C43 105.4(2) . .
C41 C42 H42 127.3 . .
C43 C42 H42 127.3 . .
N41 C43 C42 110.6(2) . .
N41 C43 H43 124.7 . .
C42 C43 H43 124.7 . .
N12 C111 N22 108.75(18) . .
N12 C111 C112 112.60(19) . .
N22 C111 C112 111.20(18) . .
N12 C111 H111 108.0 . .
N22 C111 H111 108.0 . .
C112 C111 H111 108.0 . .
C113 C112 C117 120.0(2) . .
C113 C112 C111 122.5(2) . .
C117 C112 C111 117.5(2) . .
C112 C113 C114 119.9(2) . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
C113 C114 C115 120.1(2) . .
C113 C114 H114 119.9 . .
C115 C114 H114 119.9 . .
C114 C115 C116 119.9(2) . .
C114 C115 H115 120.1 . .
C116 C115 H115 120.1 . .
C117 C116 C115 119.8(2) . .
C117 C116 C118 117.7(2) . .
C115 C116 C118 122.5(2) . .
C116 C117 C112 120.3(2) . .
C116 C117 H117 119.9 . .
C112 C117 H117 119.9 . .
N32 C118 N42 108.97(18) . .
N32 C118 C116 112.28(19) . .
N42 C118 C116 111.52(18) . .
N32 C118 H118 108.0 . .
N42 C118 H118 108.0 . .
C116 C118 H118 108.0 . .
C13 N11 N12 104.89(19) . .
C13 N11 Cu1 131.34(16) . .
N12 N11 Cu1 120.97(14) . .
C11 N12 N11 111.37(19) . .
C11 N12 C111 128.6(2) . .
N11 N12 C111 120.01(18) . .
C23 N21 N22 105.75(19) . .
C23 N21 Cu1 129.64(16) . .
N22 N21 Cu1 124.08(15) . .
C21 N22 N21 110.43(19) . .
C21 N22 C111 127.6(2) . .
N21 N22 C111 121.66(18) . .
C33 N31 N32 104.73(18) . .
C33 N31 Cu1 134.04(16) . 2_666
N32 N31 Cu1 120.76(14) . 2_666
C31 N32 N31 111.66(19) . .
C31 N32 C118 128.75(19) . .
N31 N32 C118 119.58(17) . .
C43 N41 N42 105.93(19) . .
C43 N41 Cu1 130.87(17) . 2_666
N42 N41 Cu1 123.17(15) . 2_666
C41 N42 N41 110.6(2) . .
C41 N42 C118 128.1(2) . .
N41 N42 C118 120.80(18) . .
N61 Cu2 N81 177.74(8) . 2_665
N61 Cu2 N71 93.58(8) . 2_665
N81 Cu2 N71 87.69(8) 2_665 2_665
N61 Cu2 N51 86.81(8) . .
N81 Cu2 N51 94.79(8) 2_665 .
N71 Cu2 N51 101.00(8) 2_665 .
N61 Cu2 Cl2 88.21(6) . .
N81 Cu2 Cl2 89.55(6) 2_665 .
N71 Cu2 Cl2 129.85(6) 2_665 .
N51 Cu2 Cl2 129.12(5) . .
Cu2 Cl2 Cu2 180.0 . 2_665
N52 C51 C52 106.5(2) . .
N52 C51 H51 126.7 . .
C52 C51 H51 126.7 . .
C51 C52 C53 106.0(2) . .
C51 C52 H52 127.0 . .
C53 C52 H52 127.0 . .
N51 C53 C52 111.0(2) . .
N51 C53 H53 124.5 . .
C52 C53 H53 124.5 . .
N62 C61 C62 107.2(2) . .
N62 C61 H61 126.4 . .
C62 C61 H61 126.4 . .
C61 C62 C63 105.7(2) . .
C61 C62 H62 127.2 . .
C63 C62 H62 127.2 . .
N61 C63 C62 110.1(2) . .
N61 C63 H63 125.0 . .
C62 C63 H63 125.0 . .
N72 C71 C72 106.6(2) . .
N72 C71 H71 126.7 . .
C72 C71 H71 126.7 . .
C71 C72 C73 106.0(2) . .
C71 C72 H72 127.0 . .
C73 C72 H72 127.0 . .
N71 C73 C72 110.7(2) . .
N71 C73 H73 124.7 . .
C72 C73 H73 124.7 . .
N82 C81 C82 107.1(2) . .
N82 C81 H81 126.5 . .
C82 C81 H81 126.5 . .
C81 C82 C83 105.7(2) . .
C81 C82 H82 127.2 . .
C83 C82 H82 127.2 . .
N81 C83 C82 110.4(2) . .
N81 C83 H83 124.8 . .
C82 C83 H83 124.8 . .
N52 C121 N62 108.88(18) . .
N52 C121 C122 112.99(18) . .
N62 C121 C122 111.95(19) . .
N52 C121 H121 107.6 . .
N62 C121 H121 107.6 . .
C122 C121 H121 107.6 . .
C127 C122 C123 120.0(2) . .
C127 C122 C121 118.8(2) . .
C123 C122 C121 121.2(2) . .
C124 C123 C122 119.6(2) . .
C124 C123 H123 120.2 . .
C122 C123 H123 120.2 . .
C125 C124 C123 120.5(2) . .
C125 C124 H124 119.8 . .
C123 C124 H124 119.8 . .
C124 C125 C126 119.9(2) . .
C124 C125 H125 120.1 . .
C126 C125 H125 120.1 . .
C127 C126 C125 119.5(2) . .
C127 C126 C128 119.34(19) . .
C125 C126 C128 121.1(2) . .
C122 C127 C126 120.5(2) . .
C122 C127 H127 119.7 . .
C126 C127 H127 119.7 . .
N72 C128 N82 108.47(19) . .
N72 C128 C126 112.94(18) . .
N82 C128 C126 111.79(18) . .
N72 C128 H128 107.8 . .
N82 C128 H128 107.8 . .
C126 C128 H128 107.8 . .
C53 N51 N52 104.7(2) . .
C53 N51 Cu2 131.75(17) . .
N52 N51 Cu2 120.55(14) . .
C51 N52 N51 111.8(2) . .
C51 N52 C121 128.3(2) . .
N51 N52 C121 119.65(19) . .
C63 N61 N62 105.91(18) . .
C63 N61 Cu2 130.16(17) . .
N62 N61 Cu2 123.89(14) . .
C61 N62 N61 111.13(19) . .
C61 N62 C121 127.9(2) . .
N61 N62 C121 120.90(17) . .
C73 N71 N72 105.37(19) . .
C73 N71 Cu2 132.28(17) . 2_665
N72 N71 Cu2 119.96(14) . 2_665
C71 N72 N71 111.31(19) . .
C71 N72 C128 128.8(2) . .
N71 N72 C128 119.91(18) . .
C83 N81 N82 105.79(19) . .
C83 N81 Cu2 130.91(17) . 2_665
N82 N81 Cu2 123.26(14) . 2_665
C81 N82 N81 111.10(19) . .
C81 N82 C128 128.2(2) . .
N81 N82 C128 120.58(18) . .
F14 B1 F13 110.2(2) . .
F14 B1 F11 110.5(2) . .
F13 B1 F11 109.9(2) . .
F14 B1 F12 108.3(2) . .
F13 B1 F12 109.5(2) . .
F11 B1 F12 108.4(2) . .
F22 B2 F23 113.4(3) . .
F22 B2 F21 110.2(3) . .
F23 B2 F21 111.7(3) . .
F22 B2 F24 109.3(3) . .
F23 B2 F24 105.4(3) . .
F21 B2 F24 106.5(3) . .
F32 B3 F31 111.4(3) . .
F32 B3 F33 110.7(2) . .
F31 B3 F33 111.1(2) . .
F32 B3 F34 107.7(3) . .
F31 B3 F34 107.0(3) . .
F33 B3 F34 108.9(3) . .
N91 C91 C92 179.1(3) . .
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 178.5(4) . .
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 . .
N93 C95 C96 179.0(4) . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 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 1.9574(19) 2_666
Cu1 N21 1.9670(19) .
Cu1 N31 2.1123(19) 2_666
Cu1 N11 2.114(2) .
Cu1 Cl1 2.3633(3) .
Cl1 Cu1 2.3633(3) 2_666
C11 N12 1.354(3) .
C11 C12 1.362(4) .
C11 H11 0.9500 .
C12 C13 1.398(4) .
C12 H12 0.9500 .
C13 N11 1.329(3) .
C13 H13 0.9500 .
C21 N22 1.349(3) .
C21 C22 1.364(4) .
C21 H21 0.9500 .
C22 C23 1.396(4) .
C22 H22 0.9500 .
C23 N21 1.329(3) .
C23 H23 0.9500 .
C31 N32 1.351(3) .
C31 C32 1.365(4) .
C31 H31 0.9500 .
C32 C33 1.388(4) .
C32 H32 0.9500 .
C33 N31 1.325(3) .
C33 H33 0.9500 .
C41 N42 1.347(3) .
C41 C42 1.369(4) .
C41 H41 0.9500 .
C42 C43 1.391(4) .
C42 H42 0.9500 .
C43 N41 1.329(3) .
C43 H43 0.9500 .
C111 N12 1.444(3) .
C111 N22 1.466(3) .
C111 C112 1.527(3) .
C111 H111 1.0000 .
C112 C113 1.386(3) .
C112 C117 1.387(3) .
C113 C114 1.389(3) .
C113 H113 0.9500 .
C114 C115 1.391(3) .
C114 H114 0.9500 .
C115 C116 1.392(3) .
C115 H115 0.9500 .
C116 C117 1.387(3) .
C116 C118 1.519(3) .
C117 H117 0.9500 .
C118 N32 1.451(3) .
C118 N42 1.462(3) .
C118 H118 1.0000 .
N11 N12 1.362(3) .
N21 N22 1.357(3) .
N31 N32 1.354(3) .
N31 Cu1 2.1123(19) 2_666
N41 N42 1.358(3) .
N41 Cu1 1.9574(19) 2_666
Cu2 N61 1.9553(19) .
Cu2 N81 1.9712(19) 2_665
Cu2 N71 2.1013(19) 2_665
Cu2 N51 2.118(2) .
Cu2 Cl2 2.3400(3) .
Cl2 Cu2 2.3400(3) 2_665
C51 N52 1.349(3) .
C51 C52 1.367(4) .
C51 H51 0.9500 .
C52 C53 1.386(4) .
C52 H52 0.9500 .
C53 N51 1.336(3) .
C53 H53 0.9500 .
C61 N62 1.344(3) .
C61 C62 1.369(4) .
C61 H61 0.9500 .
C62 C63 1.394(3) .
C62 H62 0.9500 .
C63 N61 1.334(3) .
C63 H63 0.9500 .
C71 N72 1.352(3) .
C71 C72 1.364(4) .
C71 H71 0.9500 .
C72 C73 1.393(4) .
C72 H72 0.9500 .
C73 N71 1.326(3) .
C73 H73 0.9500 .
C81 N82 1.345(3) .
C81 C82 1.370(4) .
C81 H81 0.9500 .
C82 C83 1.393(4) .
C82 H82 0.9500 .
C83 N81 1.329(3) .
C83 H83 0.9500 .
C121 N52 1.442(3) .
C121 N62 1.465(3) .
C121 C122 1.526(3) .
C121 H121 1.0000 .
C122 C127 1.383(3) .
C122 C123 1.393(3) .
C123 C124 1.387(3) .
C123 H123 0.9500 .
C124 C125 1.385(3) .
C124 H124 0.9500 .
C125 C126 1.394(3) .
C125 H125 0.9500 .
C126 C127 1.388(3) .
C126 C128 1.520(3) .
C127 H127 0.9500 .
C128 N72 1.444(3) .
C128 N82 1.463(3) .
C128 H128 1.0000 .
N51 N52 1.359(3) .
N61 N62 1.351(3) .
N71 N72 1.359(3) .
N71 Cu2 2.1012(19) 2_665
N81 N82 1.355(3) .
N81 Cu2 1.9713(19) 2_665
B1 F14 1.366(3) .
B1 F13 1.368(3) .
B1 F11 1.384(3) .
B1 F12 1.397(3) .
B2 F22 1.352(4) .
B2 F23 1.354(4) .
B2 F21 1.368(4) .
B2 F24 1.379(5) .
B3 F32 1.338(3) .
B3 F31 1.371(3) .
B3 F33 1.374(3) .
B3 F34 1.374(4) .
N91 C91 1.127(4) .
C91 C92 1.444(4) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
N92 C93 1.129(4) .
C93 C94 1.447(4) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
N93 C95 1.126(4) .
C95 C96 1.443(5) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 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 -0.1(3) . .
C11 C12 C13 N11 0.5(3) . .
N22 C21 C22 C23 0.3(3) . .
C21 C22 C23 N21 -0.8(3) . .
N32 C31 C32 C33 0.3(3) . .
C31 C32 C33 N31 -1.1(3) . .
N42 C41 C42 C43 0.2(3) . .
C41 C42 C43 N41 0.3(3) . .
N12 C111 C112 C113 -13.0(3) . .
N22 C111 C112 C113 -135.3(2) . .
N12 C111 C112 C117 166.85(19) . .
N22 C111 C112 C117 44.5(3) . .
C117 C112 C113 C114 -1.2(3) . .
C111 C112 C113 C114 178.7(2) . .
C112 C113 C114 C115 -0.3(3) . .
C113 C114 C115 C116 0.4(3) . .
C114 C115 C116 C117 1.0(3) . .
C114 C115 C116 C118 -179.3(2) . .
C115 C116 C117 C112 -2.5(3) . .
C118 C116 C117 C112 177.80(19) . .
C113 C112 C117 C116 2.6(3) . .
C111 C112 C117 C116 -177.24(19) . .
C117 C116 C118 N32 -164.97(19) . .
C115 C116 C118 N32 15.3(3) . .
C117 C116 C118 N42 -42.3(3) . .
C115 C116 C118 N42 138.0(2) . .
C12 C13 N11 N12 -0.6(3) . .
C12 C13 N11 Cu1 -161.22(19) . .
N41 Cu1 N11 C13 -51.0(2) 2_666 .
N21 Cu1 N11 C13 131.4(2) . .
N31 Cu1 N11 C13 36.4(2) 2_666 .
Cl1 Cu1 N11 C13 -145.3(2) . .
N41 Cu1 N11 N12 151.04(16) 2_666 .
N21 Cu1 N11 N12 -26.63(17) . .
N31 Cu1 N11 N12 -121.58(16) 2_666 .
Cl1 Cu1 N11 N12 56.71(18) . .
C12 C11 N12 N11 -0.3(3) . .
C12 C11 N12 C111 -179.8(2) . .
C13 N11 N12 C11 0.6(3) . .
Cu1 N11 N12 C11 163.66(16) . .
C13 N11 N12 C111 -179.9(2) . .
Cu1 N11 N12 C111 -16.8(3) . .
N22 C111 N12 C11 -118.0(3) . .
C112 C111 N12 C11 118.3(3) . .
N22 C111 N12 N11 62.6(3) . .
C112 C111 N12 N11 -61.2(3) . .
C22 C23 N21 N22 0.9(3) . .
C22 C23 N21 Cu1 -170.89(17) . .
N31 Cu1 N21 C23 -53.8(2) 2_666 .
N11 Cu1 N21 C23 -153.8(2) . .
Cl1 Cu1 N21 C23 78.8(2) . .
N31 Cu1 N21 N22 135.67(17) 2_666 .
N11 Cu1 N21 N22 35.72(17) . .
Cl1 Cu1 N21 N22 -91.66(16) . .
C22 C21 N22 N21 0.2(3) . .
C22 C21 N22 C111 173.4(2) . .
C23 N21 N22 C21 -0.7(2) . .
Cu1 N21 N22 C21 171.69(15) . .
C23 N21 N22 C111 -174.4(2) . .
Cu1 N21 N22 C111 -2.0(3) . .
N12 C111 N22 C21 133.7(2) . .
C112 C111 N22 C21 -101.7(2) . .
N12 C111 N22 N21 -53.7(3) . .
C112 C111 N22 N21 70.8(2) . .
C32 C33 N31 N32 1.5(3) . .
C32 C33 N31 Cu1 173.25(18) . 2_666
C32 C31 N32 N31 0.6(3) . .
C32 C31 N32 C118 179.4(2) . .
C33 N31 N32 C31 -1.3(3) . .
Cu1 N31 N32 C31 -174.42(16) 2_666 .
C33 N31 N32 C118 179.8(2) . .
Cu1 N31 N32 C118 6.7(3) 2_666 .
N42 C118 N32 C31 122.8(2) . .
C116 C118 N32 C31 -113.1(3) . .
N42 C118 N32 N31 -58.5(3) . .
C116 C118 N32 N31 65.6(3) . .
C42 C43 N41 N42 -0.7(3) . .
C42 C43 N41 Cu1 177.34(17) . 2_666
C42 C41 N42 N41 -0.7(3) . .
C42 C41 N42 C118 -171.9(2) . .
C43 N41 N42 C41 0.9(3) . .
Cu1 N41 N42 C41 -177.39(16) 2_666 .
C43 N41 N42 C118 172.8(2) . .
Cu1 N41 N42 C118 -5.4(3) 2_666 .
N32 C118 N42 C41 -129.6(2) . .
C116 C118 N42 C41 105.9(3) . .
N32 C118 N42 N41 60.0(2) . .
C116 C118 N42 N41 -64.5(2) . .
N52 C51 C52 C53 -0.8(3) . .
C51 C52 C53 N51 0.9(3) . .
N62 C61 C62 C63 1.3(3) . .
C61 C62 C63 N61 -0.9(3) . .
N72 C71 C72 C73 0.5(3) . .
C71 C72 C73 N71 -0.7(3) . .
N82 C81 C82 C83 0.1(3) . .
C81 C82 C83 N81 0.2(3) . .
N52 C121 C122 C127 163.98(19) . .
N62 C121 C122 C127 40.6(3) . .
N52 C121 C122 C123 -17.3(3) . .
N62 C121 C122 C123 -140.7(2) . .
C127 C122 C123 C124 -0.4(3) . .
C121 C122 C123 C124 -179.0(2) . .
C122 C123 C124 C125 -0.7(3) . .
C123 C124 C125 C126 0.5(3) . .
C124 C125 C126 C127 0.9(3) . .
C124 C125 C126 C128 179.4(2) . .
C123 C122 C127 C126 1.7(3) . .
C121 C122 C127 C126 -179.54(19) . .
C125 C126 C127 C122 -2.0(3) . .
C128 C126 C127 C122 179.42(19) . .
C127 C126 C128 N72 -161.76(19) . .
C125 C126 C128 N72 19.7(3) . .
C127 C126 C128 N82 -39.1(3) . .
C125 C126 C128 N82 142.4(2) . .
C52 C53 N51 N52 -0.6(3) . .
C52 C53 N51 Cu2 -160.26(18) . .
N61 Cu2 N51 C53 128.1(2) . .
N81 Cu2 N51 C53 -53.5(2) 2_665 .
N71 Cu2 N51 C53 35.1(2) 2_665 .
Cl2 Cu2 N51 C53 -146.80(19) . .
N61 Cu2 N51 N52 -28.93(16) . .
N81 Cu2 N51 N52 149.47(16) 2_665 .
N71 Cu2 N51 N52 -121.96(16) 2_665 .
Cl2 Cu2 N51 N52 56.15(18) . .
C52 C51 N52 N51 0.5(3) . .
C52 C51 N52 C121 175.1(2) . .
C53 N51 N52 C51 0.0(2) . .
Cu2 N51 N52 C51 162.54(15) . .
C53 N51 N52 C121 -175.13(19) . .
Cu2 N51 N52 C121 -12.6(3) . .
N62 C121 N52 C51 -112.8(2) . .
C122 C121 N52 C51 122.1(2) . .
N62 C121 N52 N51 61.5(2) . .
C122 C121 N52 N51 -63.6(3) . .
C62 C63 N61 N62 0.2(3) . .
C62 C63 N61 Cu2 178.17(17) . .
N71 Cu2 N61 C63 -44.1(2) 2_665 .
N51 Cu2 N61 C63 -145.0(2) . .
Cl2 Cu2 N61 C63 85.7(2) . .
N71 Cu2 N61 N62 133.54(17) 2_665 .
N51 Cu2 N61 N62 32.70(17) . .
Cl2 Cu2 N61 N62 -96.64(17) . .
C62 C61 N62 N61 -1.2(3) . .
C62 C61 N62 C121 176.6(2) . .
C63 N61 N62 C61 0.6(3) . .
Cu2 N61 N62 C61 -177.51(15) . .
C63 N61 N62 C121 -177.4(2) . .
Cu2 N61 N62 C121 4.5(3) . .
N52 C121 N62 C61 123.4(2) . .
C122 C121 N62 C61 -110.9(2) . .
N52 C121 N62 N61 -59.0(3) . .
C122 C121 N62 N61 66.7(3) . .
C72 C73 N71 N72 0.5(3) . .
C72 C73 N71 Cu2 162.3(2) . 2_665
C72 C71 N72 N71 -0.3(3) . .
C72 C71 N72 C128 179.0(2) . .
C73 N71 N72 C71 -0.1(3) . .
Cu2 N71 N72 C71 -164.69(17) 2_665 .
C73 N71 N72 C128 -179.5(2) . .
Cu2 N71 N72 C128 16.0(3) 2_665 .
N82 C128 N72 C71 116.5(3) . .
C126 C128 N72 C71 -119.0(3) . .
N82 C128 N72 N71 -64.3(3) . .
C126 C128 N72 N71 60.2(3) . .
C82 C83 N81 N82 -0.4(3) . .
C82 C83 N81 Cu2 -178.19(19) . 2_665
C82 C81 N82 N81 -0.3(3) . .
C82 C81 N82 C128 -176.8(2) . .
C83 N81 N82 C81 0.4(3) . .
Cu2 N81 N82 C81 178.45(16) 2_665 .
C83 N81 N82 C128 177.2(2) . .
Cu2 N81 N82 C128 -4.8(3) 2_665 .
N72 C128 N82 C81 -124.6(2) . .
C126 C128 N82 C81 110.2(3) . .
N72 C128 N82 N81 59.2(3) . .
C126 C128 N82 N81 -66.0(3) . .
