#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:58:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179402 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329972.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_4329972
loop_
_publ_author_name
'Daniel L. Reger'
'Andrea E. Pascui'
'Mark D. Smith'
'Julia Jezierska'
'Andrew Ozarowski'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Halide and Hydroxide Linearly Bridged Bimetallic Copper(II) Complexes:
 Trends in Strong Antiferromagnetic Superexchange Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7966
_journal_page_last               7968
_journal_paper_doi               10.1021/ic301321r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H68 Br Cu2 N16, 2(C2 H3 N), 3(Cl O4)'
_chemical_formula_sum            'C60 H74 Br Cl3 Cu2 N18 O12'
_chemical_formula_weight         1552.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.640(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9421(17)
_cell_length_b                   12.3031(9)
_cell_length_c                   23.6249(17)
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.354
_cell_measurement_theta_min      2.433
_cell_volume                     6762.7(8)
_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      100(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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59450
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6919
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0350
_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)+(0.0458P)²+12.9829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                5906
_reflns_number_total             6919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301321r_si_001_4.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4329972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.487911(11) 0.64703(2) 0.426712(12) 0.01358(8) Uani 1 1 d . . .
Br1 Br 0.5000 0.5000 0.5000 0.02075(9) Uani 1 2 d S . .
C1 C 0.35506(9) 0.67202(19) 0.44307(10) 0.0143(4) Uani 1 1 d . . .
H1 H 0.3175 0.7032 0.4466 0.017 Uiso 1 1 calc R . .
C2 C 0.38180(9) 0.36707(18) 0.59069(10) 0.0147(5) Uani 1 1 d . . .
H2 H 0.3459 0.3674 0.6053 0.018 Uiso 1 1 calc R . .
C3 C 0.35257(9) 0.55074(18) 0.45703(10) 0.0133(4) Uani 1 1 d . . .
C4 C 0.32881(9) 0.47754(19) 0.41316(10) 0.0156(5) Uani 1 1 d . . .
H4 H 0.3168 0.5017 0.3740 0.019 Uiso 1 1 calc R . .
C5 C 0.32268(9) 0.36934(19) 0.42671(10) 0.0167(5) Uani 1 1 d . . .
H5 H 0.3063 0.3195 0.3967 0.020 Uiso 1 1 calc R . .
C6 C 0.34018(9) 0.33315(19) 0.48375(10) 0.0157(5) Uani 1 1 d . . .
H6 H 0.3353 0.2591 0.4928 0.019 Uiso 1 1 calc R . .
C7 C 0.36492(9) 0.40552(18) 0.52759(10) 0.0133(4) Uani 1 1 d . . .
C8 C 0.37034(9) 0.51452(18) 0.51425(10) 0.0140(4) Uani 1 1 d . . .
H8 H 0.3863 0.5645 0.5444 0.017 Uiso 1 1 calc R . .
C11 C 0.31613(10) 0.72821(19) 0.33910(10) 0.0174(5) Uani 1 1 d . . .
C12 C 0.33934(10) 0.7355(2) 0.29134(11) 0.0209(5) Uani 1 1 d . . .
H12 H 0.3203 0.7584 0.2533 0.025 Uiso 1 1 calc R . .
C13 C 0.39666(10) 0.7025(2) 0.30985(10) 0.0185(5) Uani 1 1 d . . .
C14 C 0.25640(10) 0.7490(2) 0.34493(11) 0.0233(5) Uani 1 1 d . . .
H14A H 0.2393 0.6807 0.3539 0.035 Uiso 1 1 calc R . .
H14B H 0.2334 0.7786 0.3083 0.035 Uiso 1 1 calc R . .
H14C H 0.2573 0.8013 0.3764 0.035 Uiso 1 1 calc R . .
C15 C 0.44132(10) 0.7009(2) 0.27495(11) 0.0235(5) Uani 1 1 d . . .
H15A H 0.4765 0.7358 0.2972 0.035 Uiso 1 1 calc R . .
H15B H 0.4270 0.7404 0.2384 0.035 Uiso 1 1 calc R . .
H15C H 0.4497 0.6255 0.2664 0.035 Uiso 1 1 calc R . .
C21 C 0.39179(10) 0.78007(18) 0.53401(10) 0.0168(5) Uani 1 1 d . . .
C22 C 0.44496(10) 0.81392(19) 0.56422(11) 0.0194(5) Uani 1 1 d . . .
H22 H 0.4537 0.8506 0.6006 0.023 Uiso 1 1 calc R . .
C23 C 0.48375(10) 0.78412(19) 0.53123(10) 0.0178(5) Uani 1 1 d . . .
C24 C 0.33495(10) 0.7878(2) 0.54985(11) 0.0216(5) Uani 1 1 d . . .
H24A H 0.3089 0.8335 0.5214 0.032 Uiso 1 1 calc R . .
H24B H 0.3403 0.8199 0.5887 0.032 Uiso 1 1 calc R . .
H24C H 0.3184 0.7149 0.5498 0.032 Uiso 1 1 calc R . .
C25 C 0.54712(10) 0.8023(2) 0.54576(12) 0.0243(6) Uani 1 1 d . . .
H25A H 0.5666 0.7347 0.5398 0.036 Uiso 1 1 calc R . .
H25B H 0.5599 0.8249 0.5866 0.036 Uiso 1 1 calc R . .
H25C H 0.5565 0.8593 0.5205 0.036 Uiso 1 1 calc R . .
C31 C 0.38057(10) 0.16860(19) 0.61797(10) 0.0169(5) Uani 1 1 d . . .
C32 C 0.42055(10) 0.08763(19) 0.62446(11) 0.0198(5) Uani 1 1 d . . .
H32 H 0.4168 0.0160 0.6381 0.024 Uiso 1 1 calc R . .
C33 C 0.46817(10) 0.13017(19) 0.60717(11) 0.0183(5) Uani 1 1 d . . .
C34 C 0.32063(10) 0.1681(2) 0.62615(12) 0.0231(5) Uani 1 1 d . . .
H34A H 0.3146 0.2324 0.6485 0.035 Uiso 1 1 calc R . .
H34B H 0.3145 0.1024 0.6474 0.035 Uiso 1 1 calc R . .
H34C H 0.2934 0.1691 0.5880 0.035 Uiso 1 1 calc R . .
C35 C 0.52277(11) 0.0733(2) 0.60538(13) 0.0261(6) Uani 1 1 d . . .
H35A H 0.5196 0.0424 0.5665 0.039 Uiso 1 1 calc R . .
H35B H 0.5299 0.0150 0.6344 0.039 Uiso 1 1 calc R . .
H35C H 0.5547 0.1253 0.6140 0.039 Uiso 1 1 calc R . .
C41 C 0.40908(10) 0.51920(19) 0.66327(10) 0.0160(5) Uani 1 1 d . . .
C42 C 0.45629(10) 0.58462(19) 0.67889(10) 0.0180(5) Uani 1 1 d . . .
H42 H 0.4603 0.6470 0.7033 0.022 Uiso 1 1 calc R . .
C43 C 0.49788(10) 0.54159(19) 0.65182(10) 0.0164(5) Uani 1 1 d . . .
C44 C 0.35231(10) 0.5250(2) 0.67946(11) 0.0220(5) Uani 1 1 d . . .
H44A H 0.3215 0.5332 0.6441 0.033 Uiso 1 1 calc R . .
H44B H 0.3521 0.5874 0.7052 0.033 Uiso 1 1 calc R . .
H44C H 0.3462 0.4580 0.6997 0.033 Uiso 1 1 calc R . .
C45 C 0.55736(10) 0.5826(2) 0.65599(11) 0.0227(5) Uani 1 1 d . . .
H45A H 0.5848 0.5384 0.6840 0.034 Uiso 1 1 calc R . .
H45B H 0.5600 0.6585 0.6690 0.034 Uiso 1 1 calc R . .
H45C H 0.5664 0.5779 0.6177 0.034 Uiso 1 1 calc R . .
N11 N 0.40880(8) 0.67435(16) 0.36607(8) 0.0156(4) Uani 1 1 d . . .
N12 N 0.35885(8) 0.69313(15) 0.38372(8) 0.0142(4) Uani 1 1 d . . .
N21 N 0.45624(8) 0.73236(15) 0.48278(8) 0.0144(4) Uani 1 1 d . . .
N22 N 0.39913(8) 0.73159(15) 0.48461(8) 0.0137(4) Uani 1 1 d . . .
N31 N 0.45829(8) 0.23389(16) 0.59070(9) 0.0168(4) Uani 1 1 d . . .
N32 N 0.40409(8) 0.25650(15) 0.59779(8) 0.0146(4) Uani 1 1 d . . .
N41 N 0.47683(8) 0.45413(15) 0.62045(8) 0.0144(4) Uani 1 1 d . . .
N42 N 0.42207(8) 0.43982(15) 0.62834(8) 0.0134(4) Uani 1 1 d . . .
Cl1 Cl 0.20619(3) 0.47912(5) 0.55816(3) 0.02372(14) Uani 1 1 d D . .
O11 O 0.25127(8) 0.55329(16) 0.55264(8) 0.0307(4) Uani 1 1 d D . .
O12 O 0.23114(9) 0.39021(16) 0.59539(9) 0.0397(5) Uani 1 1 d D . .
O13 O 0.17740(10) 0.43901(17) 0.50208(9) 0.0455(6) Uani 1 1 d D . .
O14 O 0.16590(9) 0.53686(19) 0.58328(10) 0.0431(5) Uani 1 1 d D . .
Cl2 Cl 0.4883(2) 0.88432(11) 0.7445(2) 0.0490(11) Uani 0.50 1 d PD A -1
O21 O 0.5308(3) 0.8248(6) 0.7239(4) 0.0641(19) Uani 0.50 1 d PD A -1
O22 O 0.4863(4) 0.8491(6) 0.8021(2) 0.058(2) Uani 0.50 1 d PD A -1
O23 O 0.4322(2) 0.8616(3) 0.70697(19) 0.0423(11) Uani 0.50 1 d PD A -1
O24 O 0.4986(9) 0.9981(3) 0.7476(10) 0.078(2) Uani 0.50 1 d PD A -1
C51 C 0.28727(17) 0.9848(4) 0.75921(15) 0.0517(10) Uani 1 1 d . . .
C52 C 0.3366(2) 0.9233(5) 0.79179(19) 0.0886(17) Uani 1 1 d . . .
H52A H 0.3668 0.9227 0.7701 0.133 Uiso 1 1 calc R . .
H52B H 0.3248 0.8485 0.7973 0.133 Uiso 1 1 calc R . .
H52C H 0.3514 0.9574 0.8299 0.133 Uiso 1 1 calc R . .
N51 N 0.24898(15) 1.0327(3) 0.73349(13) 0.0584(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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 171.77(8) . 5_666
N21 Cu1 N31 96.49(8) . 5_666
N41 Cu1 N31 88.00(8) 5_666 5_666
N21 Cu1 N11 86.89(8) . .
N41 Cu1 N11 98.67(8) 5_666 .
N31 Cu1 N11 104.75(8) 5_666 .
N21 Cu1 Br1 85.38(6) . .
N41 Cu1 Br1 86.53(6) 5_666 .
N31 Cu1 Br1 133.31(6) 5_666 .
N11 Cu1 Br1 121.92(5) . .
Cu1 Br1 Cu1 179.996(1) 5_666 .
N12 C1 N22 111.14(18) . .
N12 C1 C3 113.40(18) . .
N22 C1 C3 113.80(18) . .
N12 C1 H1 105.9 . .
N22 C1 H1 105.9 . .
C3 C1 H1 105.9 . .
N42 C2 N32 109.40(17) . .
N42 C2 C7 113.04(18) . .
N32 C2 C7 114.07(19) . .
N42 C2 H2 106.6 . .
N32 C2 H2 106.6 . .
C7 C2 H2 106.6 . .
C4 C3 C8 119.7(2) . .
C4 C3 C1 120.0(2) . .
C8 C3 C1 120.2(2) . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.6(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 119.8(2) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C8 119.7(2) . .
C6 C7 C2 119.9(2) . .
C8 C7 C2 120.2(2) . .
C7 C8 C3 120.4(2) . .
C7 C8 H8 119.8 . .
C3 C8 H8 119.8 . .
N12 C11 C12 106.4(2) . .
N12 C11 C14 123.2(2) . .
C12 C11 C14 130.4(2) . .
C11 C12 C13 106.4(2) . .
C11 C12 H12 126.8 . .
C13 C12 H12 126.8 . .
N11 C13 C12 110.7(2) . .
N11 C13 C15 121.9(2) . .
C12 C13 C15 127.4(2) . .
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 . .
N22 C21 C22 106.8(2) . .
N22 C21 C24 123.5(2) . .
C22 C21 C24 129.7(2) . .
C21 C22 C23 106.8(2) . .
C21 C22 H22 126.6 . .
C23 C22 H22 126.6 . .
N21 C23 C22 110.1(2) . .
N21 C23 C25 122.5(2) . .
C22 C23 C25 127.4(2) . .
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 . .
N32 C31 C32 106.4(2) . .
N32 C31 C34 122.7(2) . .
C32 C31 C34 130.7(2) . .
C31 C32 C33 107.0(2) . .
C31 C32 H32 126.5 . .
C33 C32 H32 126.5 . .
N31 C33 C32 109.9(2) . .
N31 C33 C35 122.3(2) . .
C32 C33 C35 127.8(2) . .
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 107.1(2) . .
N42 C41 C44 122.6(2) . .
C42 C41 C44 130.2(2) . .
C41 C42 C43 106.5(2) . .
C41 C42 H42 126.7 . .
C43 C42 H42 126.7 . .
N41 C43 C42 109.9(2) . .
N41 C43 C45 122.6(2) . .
C42 C43 C45 127.5(2) . .
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 104.88(18) . .
C13 N11 Cu1 131.64(15) . .
N12 N11 Cu1 121.67(14) . .
C11 N12 N11 111.61(18) . .
C11 N12 C1 127.01(19) . .
N11 N12 C1 121.34(18) . .
C23 N21 N22 105.55(18) . .
C23 N21 Cu1 129.51(15) . .
N22 N21 Cu1 123.90(14) . .
C21 N22 N21 110.75(18) . .
C21 N22 C1 125.40(18) . .
N21 N22 C1 123.25(18) . .
C33 N31 N32 105.33(18) . .
C33 N31 Cu1 131.41(16) . 5_666
N32 N31 Cu1 122.28(14) . 5_666
C31 N32 N31 111.30(18) . .
C31 N32 C2 127.87(19) . .
N31 N32 C2 120.36(18) . .
C43 N41 N42 105.93(18) . .
C43 N41 Cu1 131.37(15) . 5_666
N42 N41 Cu1 122.64(14) . 5_666
C41 N42 N41 110.53(18) . .
C41 N42 C2 126.79(18) . .
N41 N42 C2 120.68(17) . .
O13 Cl1 O14 109.28(14) . .
O13 Cl1 O12 110.08(13) . .
O14 Cl1 O12 110.21(14) . .
O13 Cl1 O11 110.01(13) . .
O14 Cl1 O11 108.33(13) . .
O12 Cl1 O11 108.90(12) . .
O24 Cl2 O21 113.3(10) . .
O24 Cl2 O22 107.0(10) . .
O21 Cl2 O22 110.7(4) . .
O24 Cl2 O23 110.2(9) . .
O21 Cl2 O23 108.9(5) . .
O22 Cl2 O23 106.6(5) . .
N51 C51 C52 179.5(4) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21 1.9762(19) .
Cu1 N41 1.9867(19) 5_666
Cu1 N31 2.0555(19) 5_666
Cu1 N11 2.1151(19) .
Cu1 Br1 2.4733(3) .
Br1 Cu1 2.4733(3) 5_666
C1 N12 1.450(3) .
C1 N22 1.458(3) .
C1 C3 1.532(3) .
C1 H1 1.0000 .
C2 N42 1.455(3) .
C2 N32 1.456(3) .
C2 C7 1.525(3) .
C2 H2 1.0000 .
C3 C4 1.389(3) .
C3 C8 1.391(3) .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 C6 1.387(3) .
C5 H5 0.9500 .
C6 C7 1.388(3) .
C6 H6 0.9500 .
C7 C8 1.391(3) .
C8 H8 0.9500 .
C11 N12 1.355(3) .
C11 C12 1.373(3) .
C11 C14 1.491(3) .
C12 C13 1.399(3) .
C12 H12 0.9500 .
C13 N11 1.337(3) .
C13 C15 1.496(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 N22 1.358(3) .
C21 C22 1.369(3) .
C21 C24 1.497(3) .
C22 C23 1.395(3) .
C22 H22 0.9500 .
C23 N21 1.339(3) .
C23 C25 1.491(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 N32 1.357(3) .
C31 C32 1.365(3) .
C31 C34 1.492(3) .
C32 C33 1.400(3) .
C32 H32 0.9500 .
C33 N31 1.339(3) .
C33 C35 1.492(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C41 N42 1.361(3) .
C41 C42 1.366(3) .
C41 C44 1.498(3) .
C42 C43 1.408(3) .
C42 H42 0.9500 .
C43 N41 1.336(3) .
C43 C45 1.492(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
N11 N12 1.376(2) .
N21 N22 1.378(2) .
N31 N32 1.376(3) .
N31 Cu1 2.0556(19) 5_666
N41 N42 1.378(2) .
N41 Cu1 1.9867(19) 5_666
Cl1 O13 1.429(2) .
Cl1 O14 1.434(2) .
Cl1 O12 1.442(2) .
Cl1 O11 1.4425(19) .
Cl2 O24 1.420(4) .
Cl2 O21 1.429(8) .
Cl2 O22 1.440(9) .
Cl2 O23 1.452(6) .
C51 N51 1.138(5) .
C51 C52 1.460(6) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 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 C1 C3 C4 -28.8(3) . .
N22 C1 C3 C4 -157.17(19) . .
N12 C1 C3 C8 155.67(19) . .
N22 C1 C3 C8 27.3(3) . .
C8 C3 C4 C5 0.4(3) . .
C1 C3 C4 C5 -175.1(2) . .
C3 C4 C5 C6 -0.1(3) . .
C4 C5 C6 C7 -1.0(3) . .
C5 C6 C7 C8 2.0(3) . .
C5 C6 C7 C2 177.33(19) . .
N42 C2 C7 C6 162.33(19) . .
N32 C2 C7 C6 36.5(3) . .
N42 C2 C7 C8 -22.3(3) . .
N32 C2 C7 C8 -148.2(2) . .
C6 C7 C8 C3 -1.8(3) . .
C2 C7 C8 C3 -177.10(19) . .
C4 C3 C8 C7 0.6(3) . .
C1 C3 C8 C7 176.09(19) . .
N12 C11 C12 C13 0.5(3) . .
C14 C11 C12 C13 -177.5(3) . .
C11 C12 C13 N11 0.9(3) . .
C11 C12 C13 C15 -176.8(2) . .
N22 C21 C22 C23 0.0(3) . .
C24 C21 C22 C23 178.0(2) . .
C21 C22 C23 N21 -0.9(3) . .
C21 C22 C23 C25 -179.5(2) . .
N32 C31 C32 C33 -0.4(3) . .
C34 C31 C32 C33 175.8(2) . .
C31 C32 C33 N31 0.2(3) . .
C31 C32 C33 C35 -179.0(2) . .
N42 C41 C42 C43 0.2(3) . .
C44 C41 C42 C43 179.4(2) . .
C41 C42 C43 N41 0.6(3) . .
C41 C42 C43 C45 -178.9(2) . .
C12 C13 N11 N12 -1.9(3) . .
C15 C13 N11 N12 176.0(2) . .
C12 C13 N11 Cu1 -166.26(17) . .
C15 C13 N11 Cu1 11.6(4) . .
N21 Cu1 N11 C13 136.0(2) . .
N41 Cu1 N11 C13 -50.1(2) 5_666 .
N31 Cu1 N11 C13 40.1(2) 5_666 .
Br1 Cu1 N11 C13 -141.44(19) . .
N21 Cu1 N11 N12 -26.24(17) . .
N41 Cu1 N11 N12 147.65(16) 5_666 .
N31 Cu1 N11 N12 -122.14(16) 5_666 .
Br1 Cu1 N11 N12 56.35(18) . .
C12 C11 N12 N11 -1.7(3) . .
C14 C11 N12 N11 176.5(2) . .
C12 C11 N12 C1 -179.4(2) . .
C14 C11 N12 C1 -1.2(4) . .
C13 N11 N12 C11 2.2(3) . .
Cu1 N11 N12 C11 168.57(15) . .
C13 N11 N12 C1 -180.0(2) . .
Cu1 N11 N12 C1 -13.6(3) . .
N22 C1 N12 C11 -126.2(2) . .
C3 C1 N12 C11 104.1(3) . .
N22 C1 N12 N11 56.3(3) . .
C3 C1 N12 N11 -73.4(2) . .
C22 C23 N21 N22 1.3(3) . .
C25 C23 N21 N22 -180.0(2) . .
C22 C23 N21 Cu1 -167.20(17) . .
C25 C23 N21 Cu1 11.6(3) . .
N31 Cu1 N21 C23 -54.5(2) 5_666 .
N11 Cu1 N21 C23 -159.0(2) . .
Br1 Cu1 N21 C23 78.6(2) . .
N31 Cu1 N21 N22 138.89(17) 5_666 .
N11 Cu1 N21 N22 34.39(17) . .
Br1 Cu1 N21 N22 -88.00(16) . .
C22 C21 N22 N21 0.8(3) . .
C24 C21 N22 N21 -177.3(2) . .
C22 C21 N22 C1 172.1(2) . .
C24 C21 N22 C1 -6.0(3) . .
C23 N21 N22 C21 -1.3(2) . .
Cu1 N21 N22 C21 168.03(15) . .
C23 N21 N22 C1 -172.8(2) . .
Cu1 N21 N22 C1 -3.5(3) . .
N12 C1 N22 C21 141.3(2) . .
C3 C1 N22 C21 -89.2(3) . .
N12 C1 N22 N21 -48.4(3) . .
C3 C1 N22 N21 81.1(2) . .
C32 C33 N31 N32 0.1(3) . .
C35 C33 N31 N32 179.3(2) . .
C32 C33 N31 Cu1 168.63(17) . 5_666
C35 C33 N31 Cu1 -12.1(4) . 5_666
C32 C31 N32 N31 0.4(3) . .
C34 C31 N32 N31 -176.1(2) . .
C32 C31 N32 C2 -171.6(2) . .
C34 C31 N32 C2 11.8(4) . .
C33 N31 N32 C31 -0.3(3) . .
Cu1 N31 N32 C31 -170.17(15) 5_666 .
C33 N31 N32 C2 172.4(2) . .
Cu1 N31 N32 C2 2.6(3) 5_666 .
N42 C2 N32 C31 117.3(2) . .
C7 C2 N32 C31 -115.0(2) . .
N42 C2 N32 N31 -54.1(3) . .
C7 C2 N32 N31 73.6(2) . .
C42 C43 N41 N42 -1.1(2) . .
C45 C43 N41 N42 178.4(2) . .
C42 C43 N41 Cu1 -178.35(16) . 5_666
C45 C43 N41 Cu1 1.2(3) . 5_666
C42 C41 N42 N41 -0.9(3) . .
C44 C41 N42 N41 179.8(2) . .
C42 C41 N42 C2 -164.8(2) . .
C44 C41 N42 C2 16.0(3) . .
C43 N41 N42 C41 1.3(2) . .
Cu1 N41 N42 C41 178.81(15) 5_666 .
C43 N41 N42 C2 166.27(19) . .
Cu1 N41 N42 C2 -16.2(3) 5_666 .
N32 C2 N42 C41 -134.7(2) . .
C7 C2 N42 C41 97.0(3) . .
N32 C2 N42 N41 63.0(2) . .
C7 C2 N42 N41 -65.3(2) . .
