#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345946.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_4345946
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         'C56 H68 Cl Cu2 N16, 3(Cl O4)'
_chemical_formula_sum            'C56 H68 Cl4 Cu2 N16 O12'
_chemical_formula_weight         1426.14
_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                116.2960(10)
_cell_angle_beta                 101.6060(10)
_cell_angle_gamma                105.0390(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5965(5)
_cell_length_b                   12.6931(5)
_cell_length_c                   13.4508(5)
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.206
_cell_measurement_theta_min      2.602
_cell_volume                     1595.86(11)
_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      295(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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28964
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0551
_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)+(0.0961P)²+0.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                5354
_reflns_number_total             6547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           7_pa1125as_296K
_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               4345946
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 0.64500(4) 0.70138(4) 0.55867(3) 0.04498(16) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.5000 0.5000 0.0648(4) Uani 1 2 d S . .
C1 C 0.6373(3) 0.6015(3) 0.2863(3) 0.0458(7) Uani 1 1 d . . .
H1 H 0.6370 0.5950 0.2109 0.055 Uiso 1 1 calc R . .
C2 C 0.3211(3) 0.1677(3) 0.1628(3) 0.0453(7) Uani 1 1 d . . .
H2 H 0.2914 0.1184 0.0756 0.054 Uiso 1 1 calc R . .
C3 C 0.6100(3) 0.4673(3) 0.2648(2) 0.0440(7) Uani 1 1 d . . .
C4 C 0.7073(3) 0.4232(3) 0.2706(3) 0.0501(7) Uani 1 1 d . . .
H4 H 0.7910 0.4775 0.2921 0.060 Uiso 1 1 calc R . .
C5 C 0.6812(3) 0.3002(3) 0.2451(3) 0.0543(8) Uani 1 1 d . . .
H5 H 0.7474 0.2720 0.2496 0.065 Uiso 1 1 calc R . .
C6 C 0.5573(3) 0.2178(3) 0.2129(3) 0.0505(7) Uani 1 1 d . . .
H6 H 0.5401 0.1344 0.1953 0.061 Uiso 1 1 calc R . .
C7 C 0.4588(3) 0.2604(3) 0.2069(2) 0.0432(6) Uani 1 1 d . . .
C8 C 0.4855(3) 0.3844(3) 0.2316(2) 0.0426(6) Uani 1 1 d . . .
H8 H 0.4192 0.4123 0.2258 0.051 Uiso 1 1 calc R . .
C11 C 0.8673(4) 0.7474(4) 0.3543(3) 0.0585(9) Uani 1 1 d . . .
C12 C 0.9628(4) 0.8301(4) 0.4646(4) 0.0691(10) Uani 1 1 d . . .
H12 H 1.0461 0.8807 0.4805 0.083 Uiso 1 1 calc R . .
C13 C 0.9125(3) 0.8246(4) 0.5477(3) 0.0615(9) Uani 1 1 d . . .
C14 C 0.8666(5) 0.7135(5) 0.2325(4) 0.0820(13) Uani 1 1 d . . .
H14A H 0.8407 0.6226 0.1835 0.123 Uiso 1 1 calc R . .
H14B H 0.9511 0.7567 0.2381 0.123 Uiso 1 1 calc R . .
H14C H 0.8075 0.7395 0.1977 0.123 Uiso 1 1 calc R . .
C15 C 0.9773(4) 0.9029(5) 0.6801(4) 0.0851(14) Uani 1 1 d . . .
H15A H 0.9181 0.9292 0.7156 0.128 Uiso 1 1 calc R . .
H15B H 1.0498 0.9771 0.7024 0.128 Uiso 1 1 calc R . .
H15C H 1.0058 0.8526 0.7076 0.128 Uiso 1 1 calc R . .
C21 C 0.4342(4) 0.6336(3) 0.2331(3) 0.0572(8) Uani 1 1 d . . .
C22 C 0.3579(4) 0.6715(4) 0.2921(3) 0.0611(9) Uani 1 1 d . . .
H22 H 0.2800 0.6736 0.2604 0.073 Uiso 1 1 calc R . .
C23 C 0.4169(3) 0.7068(3) 0.4091(3) 0.0526(8) Uani 1 1 d . . .
C24 C 0.4162(5) 0.5816(5) 0.1047(3) 0.0844(14) Uani 1 1 d . . .
H24A H 0.4143 0.4965 0.0697 0.127 Uiso 1 1 calc R . .
H24B H 0.4860 0.6355 0.0984 0.127 Uiso 1 1 calc R . .
H24C H 0.3369 0.5795 0.0637 0.127 Uiso 1 1 calc R . .
C25 C 0.3727(4) 0.7588(5) 0.5101(4) 0.0703(11) Uani 1 1 d . . .
H25A H 0.3867 0.7202 0.5562 0.105 Uiso 1 1 calc R . .
H25B H 0.2829 0.7401 0.4799 0.105 Uiso 1 1 calc R . .
H25C H 0.4199 0.8499 0.5596 0.105 Uiso 1 1 calc R . .
C31 C 0.2636(3) -0.0547(3) 0.1305(3) 0.0574(8) Uani 1 1 d . . .
C32 C 0.2544(4) -0.0997(3) 0.2040(4) 0.0660(10) Uani 1 1 d . . .
H32 H 0.2256 -0.1852 0.1820 0.079 Uiso 1 1 calc R . .
C33 C 0.2958(4) 0.0052(3) 0.3183(3) 0.0600(9) Uani 1 1 d . . .
C34 C 0.2386(5) -0.1229(4) 0.0005(4) 0.0871(14) Uani 1 1 d . . .
H34A H 0.2055 -0.2136 -0.0317 0.131 Uiso 1 1 calc R . .
H34B H 0.3171 -0.0969 -0.0120 0.131 Uiso 1 1 calc R . .
H34C H 0.1770 -0.1023 -0.0384 0.131 Uiso 1 1 calc R . .
C35 C 0.3036(5) 0.0029(4) 0.4294(4) 0.0845(13) Uani 1 1 d . . .
H35A H 0.3914 0.0456 0.4829 0.127 Uiso 1 1 calc R . .
H35B H 0.2705 -0.0842 0.4099 0.127 Uiso 1 1 calc R . .
H35C H 0.2538 0.0459 0.4669 0.127 Uiso 1 1 calc R . .
C41 C 0.1499(3) 0.2471(4) 0.1208(3) 0.0592(9) Uani 1 1 d . . .
C42 C 0.1069(4) 0.3304(4) 0.1921(3) 0.0635(9) Uani 1 1 d . . .
H42 H 0.0478 0.3598 0.1680 0.076 Uiso 1 1 calc R . .
C43 C 0.1683(3) 0.3633(3) 0.3083(3) 0.0540(8) Uani 1 1 d . . .
C44 C 0.1150(5) 0.1784(6) -0.0108(4) 0.0904(15) Uani 1 1 d . . .
H44A H 0.1909 0.1979 -0.0288 0.136 Uiso 1 1 calc R . .
H44B H 0.0561 0.2051 -0.0446 0.136 Uiso 1 1 calc R . .
H44C H 0.0755 0.0878 -0.0438 0.136 Uiso 1 1 calc R . .
C45 C 0.1494(5) 0.4470(5) 0.4175(4) 0.0781(12) Uani 1 1 d . . .
H45A H 0.0872 0.3954 0.4326 0.117 Uiso 1 1 calc R . .
H45B H 0.1194 0.5063 0.4066 0.117 Uiso 1 1 calc R . .
H45C H 0.2293 0.4935 0.4840 0.117 Uiso 1 1 calc R . .
N11 N 0.7900(3) 0.7401(3) 0.4929(2) 0.0524(7) Uani 1 1 d . . .
N12 N 0.7634(3) 0.6955(3) 0.3743(2) 0.0482(6) Uani 1 1 d . . .
N21 N 0.5262(3) 0.6895(3) 0.4217(2) 0.0462(6) Uani 1 1 d . . .
N22 N 0.5379(3) 0.6467(2) 0.3128(2) 0.0460(6) Uani 1 1 d . . .
N31 N 0.3287(3) 0.1134(3) 0.3168(2) 0.0513(6) Uani 1 1 d . . .
N32 N 0.3078(3) 0.0755(2) 0.2004(2) 0.0490(6) Uani 1 1 d . . .
N41 N 0.2472(3) 0.3036(3) 0.3092(2) 0.0469(6) Uani 1 1 d . . .
N42 N 0.2348(2) 0.2312(3) 0.1932(2) 0.0463(6) Uani 1 1 d . . .
Cl1A Cl 0.0083(18) 0.5118(15) 0.0218(16) 0.082(2) Uani 0.25 1 d PD A -1
O11A O -0.1080(14) 0.502(2) -0.0331(15) 0.115(3) Uiso 0.25 1 d PD A -1
O12A O 0.1128(15) 0.5812(16) 0.0122(16) 0.115(3) Uiso 0.25 1 d PD A -1
O13A O 0.018(2) 0.3920(14) -0.0158(16) 0.115(3) Uiso 0.25 1 d PD A -1
O14A O 0.0334(17) 0.5583(16) 0.1426(11) 0.115(3) Uiso 0.25 1 d PD A -1
Cl1B Cl -0.0074(18) 0.4778(16) -0.0005(15) 0.082(2) Uani 0.25 1 d PD B -2
O11B O 0.0461(15) 0.6087(12) 0.0585(14) 0.092(2) Uiso 0.25 1 d PD B -2
O12B O -0.0845(13) 0.4403(14) 0.0563(13) 0.092(2) Uiso 0.25 1 d PD B -2
O13B O -0.0735(13) 0.4132(15) -0.1197(10) 0.092(2) Uiso 0.25 1 d PD B -2
O14B O 0.0851(14) 0.4282(16) 0.0094(13) 0.092(2) Uiso 0.25 1 d PD B -2
Cl2A Cl 0.6545(15) 0.9419(14) 0.2129(14) 0.0890(15) Uani 0.317(4) 1 d PD C 3
O21A O 0.5366(13) 0.9311(17) 0.2172(16) 0.114(3) Uiso 0.317(4) 1 d PD C 3
O22A O 0.7060(16) 0.8841(17) 0.2647(16) 0.114(3) Uiso 0.317(4) 1 d PD C 3
O23A O 0.7329(12) 1.0738(11) 0.2809(12) 0.114(3) Uiso 0.317(4) 1 d PD C 3
O24A O 0.6635(14) 0.8900(15) 0.1037(10) 0.114(3) Uiso 0.317(4) 1 d PD C 3
Cl2B Cl 0.6349(18) 0.9286(19) 0.1876(18) 0.0890(15) Uani 0.205(8) 1 d PD D 4
O21B O 0.7194(18) 1.0402(18) 0.213(2) 0.116(5) Uiso 0.205(8) 1 d PD D 4
O22B O 0.5662(19) 0.942(2) 0.2613(17) 0.116(5) Uiso 0.205(8) 1 d PD D 4
O23B O 0.5325(17) 0.8695(18) 0.0803(15) 0.116(5) Uiso 0.205(8) 1 d PD D 4
O24B O 0.6876(19) 0.8422(19) 0.186(2) 0.116(5) Uiso 0.205(8) 1 d PD D 4
Cl2C Cl 0.6401(11) 0.9078(11) 0.1799(10) 0.0890(15) Uani 0.478(8) 1 d PD E 5
O21C O 0.7008(8) 0.9872(9) 0.1433(9) 0.098(3) Uiso 0.478(8) 1 d PD E 5
O22C O 0.5173(9) 0.9042(10) 0.1660(10) 0.117(4) Uiso 0.478(8) 1 d PD E 5
O23C O 0.6270(10) 0.7877(9) 0.0857(9) 0.130(4) Uiso 0.478(8) 1 d PD E 5
O24C O 0.7037(14) 0.9246(14) 0.2856(10) 0.159(6) Uiso 0.478(8) 1 d PD E 5
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
N21 Cu1 N41 174.49(11) . 2_666
N21 Cu1 N31 95.53(11) . 2_666
N41 Cu1 N31 88.41(11) 2_666 2_666
N21 Cu1 N11 87.25(11) . .
N41 Cu1 N11 95.80(11) 2_666 .
N31 Cu1 N11 100.95(11) 2_666 .
N21 Cu1 Cl1 87.58(8) . .
N41 Cu1 Cl1 86.92(8) 2_666 .
N31 Cu1 Cl1 132.43(8) 2_666 .
N11 Cu1 Cl1 126.62(8) . .
Cu1 Cl1 Cu1 180.0 . 2_666
N12 C1 N22 111.1(2) . .
N12 C1 C3 113.6(3) . .
N22 C1 C3 113.4(3) . .
N12 C1 H1 106.0 . .
N22 C1 H1 106.0 . .
C3 C1 H1 106.0 . .
N42 C2 N32 109.6(3) . .
N42 C2 C7 113.3(3) . .
N32 C2 C7 113.8(3) . .
N42 C2 H2 106.6 . .
N32 C2 H2 106.6 . .
C7 C2 H2 106.6 . .
C4 C3 C8 118.7(3) . .
C4 C3 C1 120.8(3) . .
C8 C3 C1 120.4(3) . .
C5 C4 C3 120.6(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.6(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 119.5(3) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C8 C7 C6 119.6(3) . .
C8 C7 C2 120.4(3) . .
C6 C7 C2 119.8(3) . .
C7 C8 C3 120.9(3) . .
C7 C8 H8 119.5 . .
C3 C8 H8 119.5 . .
N12 C11 C12 105.6(3) . .
N12 C11 C14 123.1(4) . .
C12 C11 C14 131.2(4) . .
C11 C12 C13 107.5(3) . .
C11 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
N11 C13 C12 110.0(3) . .
N11 C13 C15 122.6(3) . .
C12 C13 C15 127.4(4) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 107.0(3) . .
C22 C21 C24 130.4(3) . .
N22 C21 C24 122.6(3) . .
C21 C22 C23 107.2(3) . .
C21 C22 H22 126.4 . .
C23 C22 H22 126.4 . .
N21 C23 C22 109.7(3) . .
N21 C23 C25 122.3(3) . .
C22 C23 C25 128.0(3) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 N32 106.2(3) . .
C32 C31 C34 130.7(4) . .
N32 C31 C34 123.0(4) . .
C31 C32 C33 107.4(3) . .
C31 C32 H32 126.3 . .
C33 C32 H32 126.3 . .
N31 C33 C32 110.1(3) . .
N31 C33 C35 123.1(3) . .
C32 C33 C35 126.8(4) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.6(3) . .
N42 C41 C44 122.8(4) . .
C42 C41 C44 130.6(4) . .
C41 C42 C43 106.9(3) . .
C41 C42 H42 126.5 . .
C43 C42 H42 126.5 . .
N41 C43 C42 109.8(3) . .
N41 C43 C45 122.6(3) . .
C42 C43 C45 127.5(3) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.3(3) . .
C13 N11 Cu1 131.8(2) . .
N12 N11 Cu1 121.7(2) . .
C11 N12 N11 111.6(3) . .
C11 N12 C1 127.4(3) . .
N11 N12 C1 121.0(2) . .
C23 N21 N22 105.8(2) . .
C23 N21 Cu1 130.2(2) . .
N22 N21 Cu1 123.7(2) . .
C21 N22 N21 110.3(3) . .
C21 N22 C1 126.5(3) . .
N21 N22 C1 122.3(2) . .
C33 N31 N32 105.3(3) . .
C33 N31 Cu1 131.4(2) . 2_666
N32 N31 Cu1 121.2(2) . 2_666
N31 N32 C31 111.0(3) . .
N31 N32 C2 120.8(2) . .
C31 N32 C2 127.9(3) . .
C43 N41 N42 106.1(2) . .
C43 N41 Cu1 131.0(2) . 2_666
N42 N41 Cu1 122.7(2) . 2_666
C41 N42 N41 110.6(3) . .
C41 N42 C2 127.5(3) . .
N41 N42 C2 121.0(2) . .
O11A Cl1A O12A 118.3(15) . .
O11A Cl1A O14A 111.3(15) . .
O12A Cl1A O14A 107.7(13) . .
O11A Cl1A O13A 113.6(14) . .
O12A Cl1A O13A 103.4(14) . .
O14A Cl1A O13A 100.8(13) . .
O13B Cl1B O11B 117.4(14) . .
O13B Cl1B O14B 103.8(13) . .
O11B Cl1B O14B 111.6(15) . .
O13B Cl1B O12B 110.4(14) . .
O11B Cl1B O12B 108.9(13) . .
O14B Cl1B O12B 103.9(13) . .
O21A Cl2A O24A 117.4(14) . .
O21A Cl2A O22A 111.0(14) . .
O24A Cl2A O22A 104.5(13) . .
O21A Cl2A O23A 106.5(12) . .
O24A Cl2A O23A 109.4(13) . .
O22A Cl2A O23A 107.8(13) . .
O21B Cl2B O22B 113.6(16) . .
O21B Cl2B O24B 114.3(15) . .
O22B Cl2B O24B 108.3(15) . .
O21B Cl2B O23B 112.2(16) . .
O22B Cl2B O23B 98.2(14) . .
O24B Cl2B O23B 108.9(15) . .
O24C Cl2C O22C 113.8(10) . .
O24C Cl2C O21C 118.8(10) . .
O22C Cl2C O21C 108.5(9) . .
O24C Cl2C O23C 108.9(10) . .
O22C Cl2C O23C 106.5(9) . .
O21C Cl2C O23C 98.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21 1.984(3) .
Cu1 N41 1.993(2) 2_666
Cu1 N31 2.088(3) 2_666
Cu1 N11 2.099(3) .
Cu1 Cl1 2.3308(4) .
Cl1 Cu1 2.3308(4) 2_666
C1 N12 1.453(4) .
C1 N22 1.454(4) .
C1 C3 1.526(5) .
C1 H1 0.9800 .
C2 N42 1.452(4) .
C2 N32 1.453(4) .
C2 C7 1.520(4) .
C2 H2 0.9800 .
C3 C4 1.388(4) .
C3 C8 1.388(4) .
C4 C5 1.373(5) .
C4 H4 0.9300 .
C5 C6 1.384(5) .
C5 H5 0.9300 .
C6 C7 1.388(4) .
C6 H6 0.9300 .
C7 C8 1.387(4) .
C8 H8 0.9300 .
C11 N12 1.354(4) .
C11 C12 1.373(6) .
C11 C14 1.496(5) .
C12 C13 1.380(5) .
C12 H12 0.9300 .
C13 N11 1.341(4) .
C13 C15 1.493(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.345(5) .
C21 N22 1.357(4) .
C21 C24 1.495(5) .
C22 C23 1.389(5) .
C22 H22 0.9300 .
C23 N21 1.332(4) .
C23 C25 1.486(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.351(6) .
C31 N32 1.367(4) .
C31 C34 1.488(5) .
C32 C33 1.388(5) .
C32 H32 0.9300 .
C33 N31 1.336(4) .
C33 C35 1.492(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 N42 1.360(4) .
C41 C42 1.362(5) .
C41 C44 1.490(5) .
C42 C43 1.394(5) .
C42 H42 0.9300 .
C43 N41 1.332(4) .
C43 C45 1.484(5) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.368(3) .
N21 N22 1.368(3) .
N31 N32 1.365(4) .
N31 Cu1 2.088(3) 2_666
N41 N42 1.368(3) .
N41 Cu1 1.993(2) 2_666
Cl1A O11A 1.346(16) .
Cl1A O12A 1.368(17) .
Cl1A O14A 1.394(17) .
Cl1A O13A 1.416(16) .
Cl1B O13B 1.358(17) .
Cl1B O11B 1.369(15) .
Cl1B O14B 1.390(17) .
Cl1B O12B 1.410(18) .
Cl2A O21A 1.354(15) .
Cl2A O24A 1.357(15) .
Cl2A O22A 1.376(15) .
Cl2A O23A 1.409(15) .
Cl2B O21B 1.341(17) .
Cl2B O22B 1.372(17) .
Cl2B O24B 1.381(16) .
Cl2B O23B 1.395(17) .
Cl2C O24C 1.355(13) .
Cl2C O22C 1.385(12) .
Cl2C O21C 1.402(12) .
Cl2C O23C 1.430(13) .
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 C1 C3 C4 -34.2(4) . .
N22 C1 C3 C4 -162.3(3) . .
N12 C1 C3 C8 149.8(3) . .
N22 C1 C3 C8 21.7(4) . .
C8 C3 C4 C5 -0.6(4) . .
C1 C3 C4 C5 -176.6(3) . .
C3 C4 C5 C6 0.1(5) . .
C4 C5 C6 C7 -0.3(5) . .
C5 C6 C7 C8 1.0(4) . .
C5 C6 C7 C2 175.5(3) . .
N42 C2 C7 C8 -22.4(4) . .
N32 C2 C7 C8 -148.4(3) . .
N42 C2 C7 C6 163.2(3) . .
N32 C2 C7 C6 37.2(4) . .
C6 C7 C8 C3 -1.5(4) . .
C2 C7 C8 C3 -175.9(2) . .
C4 C3 C8 C7 1.2(4) . .
C1 C3 C8 C7 177.3(2) . .
N12 C11 C12 C13 0.3(5) . .
C14 C11 C12 C13 -179.6(4) . .
C11 C12 C13 N11 0.9(5) . .
C11 C12 C13 C15 -176.2(4) . .
N22 C21 C22 C23 -0.5(4) . .
C24 C21 C22 C23 177.5(4) . .
C21 C22 C23 N21 -0.9(4) . .
C21 C22 C23 C25 178.1(4) . .
N32 C31 C32 C33 -1.1(4) . .
C34 C31 C32 C33 176.6(4) . .
C31 C32 C33 N31 0.8(5) . .
C31 C32 C33 C35 -179.6(4) . .
N42 C41 C42 C43 0.0(5) . .
C44 C41 C42 C43 178.2(5) . .
C41 C42 C43 N41 0.5(5) . .
C41 C42 C43 C45 -177.1(4) . .
C12 C13 N11 N12 -1.6(4) . .
C15 C13 N11 N12 175.6(4) . .
C12 C13 N11 Cu1 -168.9(3) . .
C15 C13 N11 Cu1 8.3(6) . .
N21 Cu1 N11 C13 137.8(4) . .
N41 Cu1 N11 C13 -46.8(4) 2_666 .
N31 Cu1 N11 C13 42.7(4) 2_666 .
Cl1 Cu1 N11 C13 -137.3(3) . .
N21 Cu1 N11 N12 -27.8(3) . .
N41 Cu1 N11 N12 147.6(2) 2_666 .
N31 Cu1 N11 N12 -122.9(2) 2_666 .
Cl1 Cu1 N11 N12 57.2(3) . .
C12 C11 N12 N11 -1.3(4) . .
C14 C11 N12 N11 178.6(4) . .
C12 C11 N12 C1 -179.7(3) . .
C14 C11 N12 C1 0.1(6) . .
C13 N11 N12 C11 1.8(4) . .
Cu1 N11 N12 C11 170.7(2) . .
C13 N11 N12 C1 -179.6(3) . .
Cu1 N11 N12 C1 -10.7(4) . .
N22 C1 N12 C11 -125.3(3) . .
C3 C1 N12 C11 105.4(4) . .
N22 C1 N12 N11 56.4(4) . .
C3 C1 N12 N11 -72.8(4) . .
C22 C23 N21 N22 1.8(4) . .
C25 C23 N21 N22 -177.2(3) . .
C22 C23 N21 Cu1 -171.9(2) . .
C25 C23 N21 Cu1 9.0(5) . .
N31 Cu1 N21 C23 -54.6(3) 2_666 .
N11 Cu1 N21 C23 -155.3(3) . .
Cl1 Cu1 N21 C23 77.8(3) . .
N31 Cu1 N21 N22 132.7(2) 2_666 .
N11 Cu1 N21 N22 31.9(2) . .
Cl1 Cu1 N21 N22 -94.9(2) . .
C22 C21 N22 N21 1.6(4) . .
C24 C21 N22 N21 -176.6(4) . .
C22 C21 N22 C1 171.1(3) . .
C24 C21 N22 C1 -7.1(6) . .
C23 N21 N22 C21 -2.1(4) . .
Cu1 N21 N22 C21 172.1(2) . .
C23 N21 N22 C1 -172.1(3) . .
Cu1 N21 N22 C1 2.1(4) . .
N12 C1 N22 C21 138.8(3) . .
C3 C1 N22 C21 -91.9(4) . .
N12 C1 N22 N21 -52.9(4) . .
C3 C1 N22 N21 76.4(3) . .
C32 C33 N31 N32 -0.1(4) . .
C35 C33 N31 N32 -179.8(4) . .
C32 C33 N31 Cu1 162.8(3) . 2_666
C35 C33 N31 Cu1 -16.9(6) . 2_666
C33 N31 N32 C31 -0.6(4) . .
Cu1 N31 N32 C31 -165.6(2) 2_666 .
C33 N31 N32 C2 173.8(3) . .
Cu1 N31 N32 C2 8.7(4) 2_666 .
C32 C31 N32 N31 1.1(4) . .
C34 C31 N32 N31 -176.9(4) . .
C32 C31 N32 C2 -172.8(3) . .
C34 C31 N32 C2 9.3(6) . .
N42 C2 N32 N31 -58.1(4) . .
C7 C2 N32 N31 69.8(4) . .
N42 C2 N32 C31 115.2(3) . .
C7 C2 N32 C31 -116.8(3) . .
C42 C43 N41 N42 -0.8(4) . .
C45 C43 N41 N42 177.0(4) . .
C42 C43 N41 Cu1 -175.7(3) . 2_666
C45 C43 N41 Cu1 2.0(6) . 2_666
C42 C41 N42 N41 -0.5(4) . .
C44 C41 N42 N41 -178.9(4) . .
C42 C41 N42 C2 -169.6(3) . .
C44 C41 N42 C2 12.0(6) . .
C43 N41 N42 C41 0.8(4) . .
Cu1 N41 N42 C41 176.2(2) 2_666 .
C43 N41 N42 C2 170.7(3) . .
Cu1 N41 N42 C2 -13.8(4) 2_666 .
N32 C2 N42 C41 -129.8(3) . .
C7 C2 N42 C41 102.0(4) . .
N32 C2 N42 N41 62.1(3) . .
C7 C2 N42 N41 -66.1(4) . .
