#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008755.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_7008755
loop_
_publ_author_name
'Fondo, Matilde'
'Ocampo, Noelia'
'García-Deibe, Ana M.'
'Corbella, Montserrat'
'Bermejo, Manuel R.'
'Sanmartín, Jesús'
_publ_section_title
;
 Ferromagnetism in dinuclear copper(ii)-phenolate complexes with
 exogenous O-donor bridges: a comparative study
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3785
_journal_paper_doi               10.1039/b507068f
_journal_year                    2005
_chemical_formula_moiety
'2(C29 H24 Br3 Cu2 N4 O5), 2(C2 H3 N), 7(H2 O)'
_chemical_formula_sum            'C62 H74 Br6 Cu4 N10 O17'
_chemical_formula_weight         1964.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.080(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.547(3)
_cell_length_b                   13.246(2)
_cell_length_c                   29.374(4)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    120(3)
_cell_measurement_theta_max      25.595
_cell_measurement_theta_min      2.45
_cell_volume                     7144.8(19)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'SAINT (Bruker)'
_computing_publication_material  'Wingx 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99.2 (w) (Beurskens et al., 1999'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45816
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        'not significant'
_exptl_absorpt_coefficient_mu    4.604
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.28674
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.631
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         14553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+24.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                10113
_reflns_number_total             14553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507068f.txt
_cod_data_source_block           1_MeCN.3.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/N
_cod_database_code               7008755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu11 Cu 0.70110(3) 0.12865(4) 0.355895(19) 0.01419(12) Uani 1 1 d . . .
Cu12 Cu 0.74886(3) 0.20822(4) 0.257574(19) 0.01424(12) Uani 1 1 d . . .
O101 O 0.77928(17) 0.0473(2) 0.38760(11) 0.0197(7) Uani 1 1 d . . .
O102 O 0.84179(17) 0.1474(2) 0.25226(10) 0.0170(7) Uani 1 1 d . . .
O103 O 0.77411(16) 0.2021(2) 0.32571(10) 0.0145(6) Uani 1 1 d . . .
N101 N 0.6376(2) 0.1038(3) 0.40219(13) 0.0172(8) Uani 1 1 d . . .
N102 N 0.7449(2) 0.2761(3) 0.19835(13) 0.0162(8) Uani 1 1 d . . .
N103 N 0.6218(2) 0.2415(3) 0.33235(13) 0.0148(8) Uani 1 1 d . . .
N104 N 0.65861(19) 0.2987(3) 0.26473(13) 0.0142(8) Uani 1 1 d . . .
O11 O 0.65361(17) 0.0085(2) 0.30961(11) 0.0197(7) Uani 1 1 d . . .
O12 O 0.69020(18) 0.0670(2) 0.24543(12) 0.0235(8) Uani 1 1 d . . .
C10 C 0.6560(2) 0.0066(3) 0.26701(16) 0.0167(10) Uani 1 1 d . . .
C11 C 0.6118(3) -0.0751(3) 0.23917(16) 0.0211(10) Uani 1 1 d . . .
H11G H 0.6190 -0.0698 0.2068 0.032 Uiso 1 1 calc R . .
H11H H 0.5600 -0.0662 0.2417 0.032 Uiso 1 1 calc R . .
H11I H 0.6279 -0.1417 0.2511 0.032 Uiso 1 1 calc R . .
C100 C 0.7725(3) -0.0204(3) 0.41922(16) 0.0178(10) Uani 1 1 d . . .
C101 C 0.8314(3) -0.0863(3) 0.43338(16) 0.0212(10) Uani 1 1 d . . .
H101 H 0.8748 -0.0793 0.4199 0.025 Uiso 1 1 calc R . .
C102 C 0.8281(3) -0.1611(3) 0.46634(16) 0.0224(11) Uani 1 1 d . . .
H102 H 0.8687 -0.2040 0.4754 0.027 Uiso 1 1 calc R . .
C103 C 0.7648(3) -0.1718(3) 0.48570(17) 0.0237(11) Uani 1 1 d . . .
Br11 Br 0.75687(3) -0.27425(4) 0.530492(18) 0.02943(13) Uani 1 1 d . . .
C104 C 0.7065(3) -0.1075(3) 0.47470(16) 0.0215(10) Uani 1 1 d . . .
H104 H 0.6644 -0.1144 0.4895 0.026 Uiso 1 1 calc R . .
C105 C 0.7095(3) -0.0315(3) 0.44134(16) 0.0193(10) Uani 1 1 d . . .
C106 C 0.6476(3) 0.0362(3) 0.43367(16) 0.0189(10) Uani 1 1 d . . .
H106 H 0.6117 0.0300 0.4536 0.023 Uiso 1 1 calc R . .
C107 C 0.5733(3) 0.1700(3) 0.39849(17) 0.0199(10) Uani 1 1 d . . .
H10A H 0.5602 0.1844 0.4294 0.024 Uiso 1 1 calc R . .
H10B H 0.5312 0.1372 0.3798 0.024 Uiso 1 1 calc R . .
C108 C 0.5931(3) 0.2669(3) 0.37571(16) 0.0196(10) Uani 1 1 d . . .
H10C H 0.5495 0.3104 0.3689 0.024 Uiso 1 1 calc R . .
H10D H 0.6304 0.3042 0.3966 0.024 Uiso 1 1 calc R . .
C109 C 0.5625(2) 0.2097(3) 0.29509(16) 0.0186(10) Uani 1 1 d . . .
H10E H 0.5155 0.2411 0.2995 0.022 Uiso 1 1 calc R . .
H10F H 0.5567 0.1354 0.2947 0.022 Uiso 1 1 calc R . .
C110 C 0.5874(2) 0.2469(3) 0.25030(15) 0.0159(9) Uani 1 1 d . . .
H11A H 0.5936 0.1894 0.2297 0.019 Uiso 1 1 calc R . .
H11B H 0.5514 0.2944 0.2341 0.019 Uiso 1 1 calc R . .
C111 C 0.6681(2) 0.3867(3) 0.23481(15) 0.0156(9) Uani 1 1 d . . .
H11C H 0.7087 0.4295 0.2493 0.019 Uiso 1 1 calc R . .
H11D H 0.6231 0.4280 0.2305 0.019 Uiso 1 1 calc R . .
C112 C 0.6842(3) 0.3484(3) 0.18890(16) 0.0190(10) Uani 1 1 d . . .
H11E H 0.6408 0.3146 0.1721 0.023 Uiso 1 1 calc R . .
H11F H 0.6980 0.4051 0.1699 0.023 Uiso 1 1 calc R . .
C113 C 0.7920(2) 0.2712(3) 0.17025(16) 0.0167(10) Uani 1 1 d . . .
H113 H 0.7844 0.3131 0.1438 0.020 Uiso 1 1 calc R . .
C114 C 0.8555(3) 0.2068(3) 0.17577(16) 0.0173(10) Uani 1 1 d . . .
C115 C 0.8983(3) 0.2063(3) 0.14004(17) 0.0203(10) Uani 1 1 d . . .
H115 H 0.8852 0.2477 0.1138 0.024 Uiso 1 1 calc R . .
C116 C 0.9592(3) 0.1463(3) 0.14273(16) 0.0204(10) Uani 1 1 d . . .
Br12 Br 1.02115(3) 0.15054(4) 0.09655(2) 0.03433(14) Uani 1 1 d . . .
C117 C 0.9786(3) 0.0838(3) 0.18071(17) 0.0202(10) Uani 1 1 d . . .
H117 H 1.0197 0.0406 0.1818 0.024 Uiso 1 1 calc R . .
C118 C 0.9384(2) 0.0849(3) 0.21642(16) 0.0172(10) Uani 1 1 d . . .
H118 H 0.9527 0.0425 0.2422 0.021 Uiso 1 1 calc R . .
C119 C 0.8761(2) 0.1469(3) 0.21622(15) 0.0144(9) Uani 1 1 d . . .
C120 C 0.6537(2) 0.3319(3) 0.31259(15) 0.0153(9) Uani 1 1 d . . .
H120 H 0.6183 0.3892 0.3117 0.018 Uiso 1 1 calc R . .
C121 C 0.7248(2) 0.3642(3) 0.33887(15) 0.0151(9) Uani 1 1 d . . .
C122 C 0.7321(3) 0.4600(3) 0.35893(15) 0.0161(10) Uani 1 1 d . . .
H122 H 0.6924 0.5061 0.3552 0.019 Uiso 1 1 calc R . .
C123 C 0.7974(3) 0.4867(3) 0.38400(16) 0.0209(10) Uani 1 1 d . . .
Br13 Br 0.80437(3) 0.61572(3) 0.413015(19) 0.02811(13) Uani 1 1 d . . .
C124 C 0.8566(3) 0.4205(3) 0.38992(16) 0.0211(10) Uani 1 1 d . . .
H124 H 0.9015 0.4402 0.4073 0.025 Uiso 1 1 calc R . .
C125 C 0.8486(3) 0.3256(3) 0.37000(15) 0.0176(10) Uani 1 1 d . . .
H125 H 0.8885 0.2799 0.3739 0.021 Uiso 1 1 calc R . .
C126 C 0.7830(2) 0.2960(3) 0.34437(15) 0.0145(9) Uani 1 1 d . . .
Cu21 Cu 0.18848(3) 0.12193(4) 0.356827(19) 0.01571(12) Uani 1 1 d . . .
Cu22 Cu 0.23932(3) 0.20726(4) 0.257765(19) 0.01492(12) Uani 1 1 d . . .
O201 O 0.26279(18) 0.0380(2) 0.39136(11) 0.0200(7) Uani 1 1 d . . .
O202 O 0.33260(17) 0.1498(2) 0.24917(11) 0.0182(7) Uani 1 1 d . . .
O203 O 0.26344(16) 0.1951(2) 0.32667(10) 0.0149(7) Uani 1 1 d . . .
N201 N 0.1206(2) 0.0967(3) 0.40135(13) 0.0188(8) Uani 1 1 d . . .
N202 N 0.2318(2) 0.2799(3) 0.19901(13) 0.0172(8) Uani 1 1 d . . .
N203 N 0.1110(2) 0.2366(3) 0.33323(13) 0.0160(8) Uani 1 1 d . . .
N204 N 0.1487(2) 0.2971(3) 0.26651(13) 0.0162(8) Uani 1 1 d . . .
O21 O 0.14754(18) 0.0052(2) 0.30827(11) 0.0211(7) Uani 1 1 d . . .
O22 O 0.18363(19) 0.0665(2) 0.24407(11) 0.0250(8) Uani 1 1 d . . .
C20 C 0.1528(2) 0.0022(3) 0.26579(16) 0.0171(10) Uani 1 1 d . . .
C21 C 0.1175(3) -0.0866(3) 0.23878(16) 0.0213(10) Uani 1 1 d . . .
H21G H 0.1237 -0.0795 0.2064 0.032 Uiso 1 1 calc R . .
H21H H 0.0654 -0.0883 0.2415 0.032 Uiso 1 1 calc R . .
H21I H 0.1405 -0.1494 0.2510 0.032 Uiso 1 1 calc R . .
C200 C 0.2523(3) -0.0316(3) 0.42214(16) 0.0184(10) Uani 1 1 d . . .
C201 C 0.3093(3) -0.1003(3) 0.43650(16) 0.0200(10) Uani 1 1 d . . .
H201 H 0.3531 -0.0963 0.4233 0.024 Uiso 1 1 calc R . .
C202 C 0.3028(3) -0.1735(3) 0.46945(16) 0.0215(11) Uani 1 1 d . . .
H202 H 0.3421 -0.2179 0.4792 0.026 Uiso 1 1 calc R . .
C203 C 0.2383(3) -0.1813(3) 0.48813(16) 0.0235(11) Uani 1 1 d . . .
Br21 Br 0.22930(3) -0.28128(4) 0.533610(18) 0.03169(14) Uani 1 1 d . . .
C204 C 0.1812(3) -0.1162(3) 0.47545(16) 0.0230(11) Uani 1 1 d . . .
H204 H 0.1379 -0.1216 0.4892 0.028 Uiso 1 1 calc R . .
C205 C 0.1871(3) -0.0414(3) 0.44203(16) 0.0209(10) Uani 1 1 d . . .
C206 C 0.1272(3) 0.0276(3) 0.43273(16) 0.0216(11) Uani 1 1 d . . .
H206 H 0.0893 0.0221 0.4512 0.026 Uiso 1 1 calc R . .
C207 C 0.0569(3) 0.1646(3) 0.39736(17) 0.0225(11) Uani 1 1 d . . .
H20A H 0.0430 0.1787 0.4281 0.027 Uiso 1 1 calc R . .
H20B H 0.0148 0.1335 0.3779 0.027 Uiso 1 1 calc R . .
C208 C 0.0797(3) 0.2612(3) 0.37547(16) 0.0202(10) Uani 1 1 d . . .
H20C H 0.0370 0.3059 0.3678 0.024 Uiso 1 1 calc R . .
H20D H 0.1163 0.2973 0.3974 0.024 Uiso 1 1 calc R . .
C209 C 0.0528(3) 0.2046(3) 0.29513(16) 0.0190(10) Uani 1 1 d . . .
H20E H 0.0053 0.2342 0.2994 0.023 Uiso 1 1 calc R . .
H20F H 0.0482 0.1301 0.2941 0.023 Uiso 1 1 calc R . .
C210 C 0.0781(2) 0.2445(3) 0.25101(17) 0.0210(10) Uani 1 1 d . . .
H21A H 0.0852 0.1882 0.2299 0.025 Uiso 1 1 calc R . .
H21B H 0.0420 0.2921 0.2350 0.025 Uiso 1 1 calc R . .
C211 C 0.1575(3) 0.3880(3) 0.23771(16) 0.0200(10) Uani 1 1 d . . .
H21C H 0.1990 0.4293 0.2522 0.024 Uiso 1 1 calc R . .
H21D H 0.1129 0.4298 0.2349 0.024 Uiso 1 1 calc R . .
C212 C 0.1712(3) 0.3526(4) 0.19105(16) 0.0226(11) Uani 1 1 d . . .
H21E H 0.1271 0.3198 0.1746 0.027 Uiso 1 1 calc R . .
H21F H 0.1844 0.4103 0.1724 0.027 Uiso 1 1 calc R . .
C213 C 0.2773(3) 0.2768(3) 0.16980(16) 0.0197(10) Uani 1 1 d . . .
H213 H 0.2673 0.3186 0.1434 0.024 Uiso 1 1 calc R . .
Br22 Br 0.50346(4) 0.18248(5) 0.08943(2) 0.04624(17) Uani 1 1 d . . .
C214 C 0.3420(3) 0.2157(3) 0.17355(16) 0.0171(10) Uani 1 1 d . . .
C215 C 0.3834(3) 0.2218(4) 0.13714(17) 0.0253(11) Uani 1 1 d . . .
H215 H 0.3671 0.2634 0.1114 0.030 Uiso 1 1 calc R . .
C216 C 0.4469(3) 0.1686(4) 0.13810(18) 0.0266(11) Uani 1 1 d . . .
C217 C 0.4711(3) 0.1074(4) 0.17568(18) 0.0242(11) Uani 1 1 d . . .
H217 H 0.5143 0.0688 0.1760 0.029 Uiso 1 1 calc R . .
C218 C 0.4324(3) 0.1025(3) 0.21247(17) 0.0199(10) Uani 1 1 d . . .
H218 H 0.4506 0.0620 0.2382 0.024 Uiso 1 1 calc R . .
C219 C 0.3666(2) 0.1560(3) 0.21300(16) 0.0160(10) Uani 1 1 d . . .
C220 C 0.1434(2) 0.3269(3) 0.31465(16) 0.0167(10) Uani 1 1 d . . .
H220 H 0.1085 0.3845 0.3143 0.020 Uiso 1 1 calc R . .
C221 C 0.2141(2) 0.3570(3) 0.34135(16) 0.0168(10) Uani 1 1 d . . .
C222 C 0.2222(3) 0.4513(3) 0.36303(16) 0.0188(10) Uani 1 1 d . . .
H222 H 0.1828 0.4978 0.3597 0.023 Uiso 1 1 calc R . .
C223 C 0.2868(3) 0.4763(3) 0.38909(16) 0.0194(10) Uani 1 1 d . . .
Br23 Br 0.29386(3) 0.60256(3) 0.420278(18) 0.02427(12) Uani 1 1 d . . .
C224 C 0.3457(3) 0.4106(3) 0.39376(16) 0.0187(10) Uani 1 1 d . . .
H224 H 0.3904 0.4292 0.4116 0.022 Uiso 1 1 calc R . .
C225 C 0.3383(3) 0.3169(3) 0.37203(16) 0.0178(10) Uani 1 1 d . . .
H225 H 0.3787 0.2721 0.3748 0.021 Uiso 1 1 calc R . .
C226 C 0.2727(2) 0.2882(3) 0.34628(15) 0.0153(9) Uani 1 1 d . . .
N1S N 0.5388(3) 0.3819(4) 0.47294(18) 0.0463(13) Uani 1 1 d . . .
C1OS C 0.5799(3) 0.4441(4) 0.4718(2) 0.0367(14) Uani 1 1 d . . .
C11S C 0.6329(4) 0.5246(5) 0.4699(2) 0.0491(17) Uani 1 1 d . . .
H11J H 0.6793 0.5053 0.4880 0.074 Uiso 1 1 calc R . .
H11K H 0.6150 0.5868 0.4825 0.074 Uiso 1 1 calc R . .
H11L H 0.6402 0.5360 0.4379 0.074 Uiso 1 1 calc R . .
N2S N 0.4759(3) 0.8676(4) 0.0314(2) 0.0510(15) Uani 1 1 d . . .
C20S C 0.4335(3) 0.9294(4) 0.02812(19) 0.0349(13) Uani 1 1 d . . .
C21S C 0.3788(3) 1.0098(4) 0.0237(2) 0.0442(15) Uani 1 1 d . . .
H21J H 0.3670 1.0274 0.0542 0.066 Uiso 1 1 calc R . .
H21K H 0.3347 0.9864 0.0043 0.066 Uiso 1 1 calc R . .
H21L H 0.3980 1.0693 0.0097 0.066 Uiso 1 1 calc R . .
O1W O 0.90479(19) 0.0707(2) 0.33947(12) 0.0273(8) Uani 1 1 d . . .
H1WA H 0.8848 0.0985 0.3121 0.090 Uiso 1 1 d . . .
H1WB H 0.8774 0.0842 0.3638 0.090 Uiso 1 1 d . . .
O2W O 0.5209(2) -0.0750(2) 0.33500(13) 0.0313(9) Uani 1 1 d . . .
H2WA H 0.4889 -0.0244 0.3315 0.090 Uiso 1 1 d . . .
H2WB H 0.5619 -0.0499 0.3286 0.090 Uiso 1 1 d . . .
O3W O 0.4627(3) 0.1965(3) 0.49759(15) 0.0535(12) Uani 1 1 d . . .
H3WA H 0.4805 0.2636 0.4965 0.090 Uiso 1 1 d . . .
H3WB H 0.4761 0.1584 0.5210 0.090 Uiso 1 1 d . . .
O4W O 0.42208(18) 0.0835(2) 0.32508(11) 0.0245(8) Uani 1 1 d . . .
H4WA H 0.3987 0.0862 0.3518 0.090 Uiso 1 1 d . . .
H4WB H 0.3891 0.1126 0.2985 0.090 Uiso 1 1 d . . .
O5W O 0.40478(19) 0.0980(3) 0.41904(12) 0.0291(8) Uani 1 1 d . . .
H5WA H 0.3458 0.0987 0.4191 0.090 Uiso 1 1 d . . .
H5WB H 0.4250 0.1244 0.4466 0.090 Uiso 1 1 d . . .
O6W O 0.4926(2) -0.0732(3) 0.42720(14) 0.0389(10) Uani 1 1 d . . .
H6WA H 0.4631 -0.1197 0.4165 0.090 Uiso 1 1 d . . .
H6WB H 0.4634 -0.0085 0.4170 0.090 Uiso 1 1 d . . .
O7W O 0.0068(2) -0.0778(3) 0.32241(15) 0.0406(10) Uani 1 1 d . . .
H7WA H 0.0529 -0.0570 0.3325 0.090 Uiso 1 1 d . . .
H7WB H -0.0318 -0.0233 0.3269 0.090 Uiso 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'
Br Br -0.2901 2.4595 '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'
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'
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
_geom_angle_publ_flag
O101 Cu11 N101 93.17(15) . . ?
O101 Cu11 O103 88.62(13) . . ?
N101 Cu11 O103 156.38(14) . . ?
O101 Cu11 N103 167.70(14) . . ?
N101 Cu11 N103 83.59(15) . . ?
O103 Cu11 N103 89.68(13) . . ?
O101 Cu11 O11 95.88(13) . . ?
N101 Cu11 O11 94.61(14) . . ?
O103 Cu11 O11 108.65(12) . . ?
N103 Cu11 O11 96.20(13) . . ?
O102 Cu12 N102 92.42(14) . . ?
O102 Cu12 O103 88.73(12) . . ?
N102 Cu12 O103 152.73(13) . . ?
O102 Cu12 N104 169.64(13) . . ?
N102 Cu12 N104 84.00(15) . . ?
O103 Cu12 N104 90.04(13) . . ?
O102 Cu12 O12 93.41(13) . . ?
N102 Cu12 O12 107.22(14) . . ?
O103 Cu12 O12 99.90(12) . . ?
N104 Cu12 O12 96.93(13) . . ?
C100 O101 Cu11 125.6(3) . . ?
C119 O102 Cu12 127.5(3) . . ?
C126 O103 Cu11 108.7(3) . . ?
C126 O103 Cu12 111.5(2) . . ?
Cu11 O103 Cu12 113.06(14) . . ?
C106 N101 C107 120.2(4) . . ?
C106 N101 Cu11 125.5(3) . . ?
C107 N101 Cu11 114.2(3) . . ?
C113 N102 C112 118.8(4) . . ?
C113 N102 Cu12 127.3(3) . . ?
C112 N102 Cu12 113.5(3) . . ?
C108 N103 C120 111.2(3) . . ?
C108 N103 C109 112.0(3) . . ?
C120 N103 C109 103.4(3) . . ?
C108 N103 Cu11 101.2(3) . . ?
C120 N103 Cu11 113.2(3) . . ?
C109 N103 Cu11 116.1(3) . . ?
C111 N104 C120 110.8(3) . . ?
C111 N104 C110 111.5(3) . . ?
C120 N104 C110 103.6(3) . . ?
C111 N104 Cu12 103.1(3) . . ?
C120 N104 Cu12 114.9(3) . . ?
C110 N104 Cu12 113.3(3) . . ?
C10 O11 Cu11 124.3(3) . . ?
C10 O12 Cu12 138.5(3) . . ?
O12 C10 O11 125.6(4) . . ?
O12 C10 C11 117.1(4) . . ?
O11 C10 C11 117.2(4) . . ?
C10 C11 H11G 109.5 . . ?
C10 C11 H11H 109.5 . . ?
H11G C11 H11H 109.5 . . ?
C10 C11 H11I 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
O101 C100 C101 118.9(4) . . ?
O101 C100 C105 124.2(4) . . ?
C101 C100 C105 116.9(4) . . ?
C102 C101 C100 122.4(5) . . ?
C102 C101 H101 118.8 . . ?
C100 C101 H101 118.8 . . ?
C103 C102 C101 118.8(5) . . ?
C103 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
C104 C103 C102 121.6(4) . . ?
C104 C103 Br11 117.8(4) . . ?
C102 C103 Br11 120.5(4) . . ?
C103 C104 C105 119.8(5) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C104 C105 C100 120.4(4) . . ?
C104 C105 C106 116.2(4) . . ?
C100 C105 C106 123.3(4) . . ?
N101 C106 C105 125.2(4) . . ?
N101 C106 H106 117.4 . . ?
C105 C106 H106 117.4 . . ?
N101 C107 C108 107.0(4) . . ?
N101 C107 H10A 110.3 . . ?
C108 C107 H10A 110.3 . . ?
N101 C107 H10B 110.3 . . ?
C108 C107 H10B 110.3 . . ?
H10A C107 H10B 108.6 . . ?
N103 C108 C107 108.9(4) . . ?
N103 C108 H10C 109.9 . . ?
C107 C108 H10C 109.9 . . ?
N103 C108 H10D 109.9 . . ?
C107 C108 H10D 109.9 . . ?
H10C C108 H10D 108.3 . . ?
N103 C109 C110 104.9(3) . . ?
N103 C109 H10E 110.8 . . ?
C110 C109 H10E 110.8 . . ?
N103 C109 H10F 110.8 . . ?
C110 C109 H10F 110.8 . . ?
H10E C109 H10F 108.8 . . ?
N104 C110 C109 105.4(3) . . ?
N104 C110 H11A 110.7 . . ?
C109 C110 H11A 110.7 . . ?
N104 C110 H11B 110.7 . . ?
C109 C110 H11B 110.7 . . ?
H11A C110 H11B 108.8 . . ?
N104 C111 C112 108.6(3) . . ?
N104 C111 H11C 110.0 . . ?
C112 C111 H11C 110.0 . . ?
N104 C111 H11D 110.0 . . ?
C112 C111 H11D 110.0 . . ?
H11C C111 H11D 108.3 . . ?
N102 C112 C111 107.0(4) . . ?
N102 C112 H11E 110.3 . . ?
C111 C112 H11E 110.3 . . ?
N102 C112 H11F 110.3 . . ?
C111 C112 H11F 110.3 . . ?
H11E C112 H11F 108.6 . . ?
N102 C113 C114 125.1(4) . . ?
N102 C113 H113 117.5 . . ?
C114 C113 H113 117.5 . . ?
C115 C114 C119 120.2(4) . . ?
C115 C114 C113 117.3(4) . . ?
C119 C114 C113 122.5(4) . . ?
C116 C115 C114 120.5(4) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C117 120.5(4) . . ?
C115 C116 Br12 121.1(4) . . ?
C117 C116 Br12 118.3(4) . . ?
C118 C117 C116 119.9(4) . . ?
C118 C117 H117 120.1 . . ?
C116 C117 H117 120.1 . . ?
C117 C118 C119 122.3(4) . . ?
C117 C118 H118 118.9 . . ?
C119 C118 H118 118.9 . . ?
O102 C119 C118 119.2(4) . . ?
O102 C119 C114 124.3(4) . . ?
C118 C119 C114 116.5(4) . . ?
N104 C120 N103 102.2(3) . . ?
N104 C120 C121 113.9(4) . . ?
N103 C120 C121 113.5(4) . . ?
N104 C120 H120 109.0 . . ?
N103 C120 H120 109.0 . . ?
C121 C120 H120 109.0 . . ?
C122 C121 C126 120.6(4) . . ?
C122 C121 C120 120.3(4) . . ?
C126 C121 C120 119.1(4) . . ?
C123 C122 C121 119.1(4) . . ?
C123 C122 H122 120.4 . . ?
C121 C122 H122 120.4 . . ?
C122 C123 C124 121.6(4) . . ?
C122 C123 Br13 118.1(4) . . ?
C124 C123 Br13 120.3(4) . . ?
C125 C124 C123 118.8(4) . . ?
C125 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C124 C125 C126 121.1(4) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
O103 C126 C125 121.4(4) . . ?
O103 C126 C121 119.7(4) . . ?
C125 C126 C121 118.8(4) . . ?
O201 Cu21 N201 91.67(15) . . ?
O201 Cu21 O203 91.28(13) . . ?
N201 Cu21 O203 157.84(14) . . ?
O201 Cu21 N203 166.23(14) . . ?
N201 Cu21 N203 82.68(15) . . ?
O203 Cu21 N203 89.39(13) . . ?
O201 Cu21 O21 95.30(13) . . ?
N201 Cu21 O21 96.80(14) . . ?
O203 Cu21 O21 104.79(12) . . ?
N203 Cu21 O21 97.82(13) . . ?
O202 Cu22 N202 91.83(14) . . ?
O202 Cu22 O203 91.33(13) . . ?
N202 Cu22 O203 154.10(13) . . ?
O202 Cu22 N204 168.68(13) . . ?
N202 Cu22 N204 82.61(15) . . ?
O203 Cu22 N204 89.48(13) . . ?
O202 Cu22 O22 92.81(13) . . ?
N202 Cu22 O22 106.77(14) . . ?
O203 Cu22 O22 98.74(12) . . ?
N204 Cu22 O22 98.23(14) . . ?
C219 O202 Cu22 128.3(3) . . ?
C200 O201 Cu21 126.4(3) . . ?
C226 O203 Cu21 107.8(3) . . ?
C226 O203 Cu22 110.4(2) . . ?
Cu21 O203 Cu22 114.40(14) . . ?
C206 N201 C207 118.9(4) . . ?
C206 N201 Cu21 126.1(3) . . ?
C207 N201 Cu21 115.1(3) . . ?
C213 N202 C212 118.2(4) . . ?
C213 N202 Cu22 126.8(3) . . ?
C212 N202 Cu22 114.7(3) . . ?
C220 N203 C208 111.1(3) . . ?
C220 N203 C209 103.9(3) . . ?
C208 N203 C209 111.2(4) . . ?
C220 N203 Cu21 113.9(3) . . ?
C208 N203 Cu21 102.1(3) . . ?
C209 N203 Cu21 114.9(3) . . ?
C220 N204 C211 110.6(3) . . ?
C220 N204 C210 104.0(3) . . ?
C211 N204 C210 111.3(4) . . ?
C220 N204 Cu22 115.3(3) . . ?
C211 N204 Cu22 103.5(3) . . ?
C210 N204 Cu22 112.3(3) . . ?
C20 O21 Cu21 127.0(3) . . ?
C20 O22 Cu22 137.7(3) . . ?
O22 C20 O21 125.9(4) . . ?
O22 C20 C21 117.2(4) . . ?
O21 C20 C21 116.9(4) . . ?
C20 C21 H21G 109.5 . . ?
C20 C21 H21H 109.5 . . ?
H21G C21 H21H 109.5 . . ?
C20 C21 H21I 109.5 . . ?
H21G C21 H21I 109.5 . . ?
H21H C21 H21I 109.5 . . ?
O201 C200 C201 118.4(4) . . ?
O201 C200 C205 124.0(4) . . ?
C201 C200 C205 117.5(4) . . ?
C202 C201 C200 121.6(5) . . ?
C202 C201 H201 119.2 . . ?
C200 C201 H201 119.2 . . ?
C201 C202 C203 119.5(5) . . ?
C201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
C204 C203 C202 121.3(4) . . ?
C204 C203 Br21 119.0(4) . . ?
C202 C203 Br21 119.7(4) . . ?
C203 C204 C205 119.8(5) . . ?
C203 C204 H204 120.1 . . ?
C205 C204 H204 120.1 . . ?
C204 C205 C200 120.3(4) . . ?
C204 C205 C206 116.5(4) . . ?
C200 C205 C206 123.0(4) . . ?
N201 C206 C205 125.5(4) . . ?
N201 C206 H206 117.3 . . ?
C205 C206 H206 117.3 . . ?
N201 C207 C208 106.2(4) . . ?
N201 C207 H20A 110.5 . . ?
C208 C207 H20A 110.5 . . ?
N201 C207 H20B 110.5 . . ?
C208 C207 H20B 110.5 . . ?
H20A C207 H20B 108.7 . . ?
N203 C208 C207 109.6(4) . . ?
N203 C208 H20C 109.7 . . ?
C207 C208 H20C 109.7 . . ?
N203 C208 H20D 109.7 . . ?
C207 C208 H20D 109.7 . . ?
H20C C208 H20D 108.2 . . ?
N203 C209 C210 105.0(4) . . ?
N203 C209 H20E 110.7 . . ?
C210 C209 H20E 110.7 . . ?
N203 C209 H20F 110.7 . . ?
C210 C209 H20F 110.7 . . ?
H20E C209 H20F 108.8 . . ?
N204 C210 C209 105.2(4) . . ?
N204 C210 H21A 110.7 . . ?
C209 C210 H21A 110.7 . . ?
N204 C210 H21B 110.7 . . ?
C209 C210 H21B 110.7 . . ?
H21A C210 H21B 108.8 . . ?
N204 C211 C212 108.1(4) . . ?
N204 C211 H21C 110.1 . . ?
C212 C211 H21C 110.1 . . ?
N204 C211 H21D 110.1 . . ?
C212 C211 H21D 110.1 . . ?
H21C C211 H21D 108.4 . . ?
N202 C212 C211 106.4(4) . . ?
N202 C212 H21E 110.5 . . ?
C211 C212 H21E 110.5 . . ?
N202 C212 H21F 110.5 . . ?
C211 C212 H21F 110.5 . . ?
H21E C212 H21F 108.6 . . ?
N202 C213 C214 125.8(4) . . ?
N202 C213 H213 117.1 . . ?
C214 C213 H213 117.1 . . ?
C215 C214 C219 120.3(4) . . ?
C215 C214 C213 116.7(4) . . ?
C219 C214 C213 122.9(4) . . ?
C216 C215 C214 121.0(5) . . ?
C216 C215 H215 119.5 . . ?
C214 C215 H215 119.5 . . ?
C215 C216 C217 119.7(5) . . ?
C215 C216 Br22 120.0(4) . . ?
C217 C216 Br22 120.3(4) . . ?
C218 C217 C216 120.3(5) . . ?
C218 C217 H217 119.9 . . ?
C216 C217 H217 119.9 . . ?
C217 C218 C219 122.0(5) . . ?
C217 C218 H218 119.0 . . ?
C219 C218 H218 119.0 . . ?
O202 C219 C218 119.5(4) . . ?
O202 C219 C214 123.9(4) . . ?
C218 C219 C214 116.6(4) . . ?
N203 C220 C221 113.4(4) . . ?
N203 C220 N204 102.7(3) . . ?
C221 C220 N204 113.7(4) . . ?
N203 C220 H220 108.9 . . ?
C221 C220 H220 108.9 . . ?
N204 C220 H220 108.9 . . ?
C222 C221 C226 119.9(4) . . ?
C222 C221 C220 120.6(4) . . ?
C226 C221 C220 119.4(4) . . ?
C223 C222 C221 119.9(4) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C222 C223 C224 121.2(4) . . ?
C222 C223 Br23 118.5(3) . . ?
C224 C223 Br23 120.3(4) . . ?
C223 C224 C225 119.3(4) . . ?
C223 C224 H224 120.4 . . ?
C225 C224 H224 120.4 . . ?
C224 C225 C226 120.9(4) . . ?
C224 C225 H225 119.5 . . ?
C226 C225 H225 119.5 . . ?
O203 C226 C225 121.7(4) . . ?
O203 C226 C221 119.5(4) . . ?
C225 C226 C221 118.7(4) . . ?
N1S C1OS C11S 179.5(7) . . ?
C1OS C11S H11J 109.5 . . ?
C1OS C11S H11K 109.5 . . ?
H11J C11S H11K 109.5 . . ?
C1OS C11S H11L 109.5 . . ?
H11J C11S H11L 109.5 . . ?
H11K C11S H11L 109.5 . . ?
N2S C20S C21S 179.7(7) . . ?
C20S C21S H21J 109.5 . . ?
C20S C21S H21K 109.5 . . ?
H21J C21S H21K 109.5 . . ?
C20S C21S H21L 109.5 . . ?
H21J C21S H21L 109.5 . . ?
H21K C21S H21L 109.5 . . ?
H1WA O1W H1WB 113.1 . . ?
H2WA O2W H2WB 105.9 . . ?
H3WA O3W H3WB 120.9 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 106.4 . . ?
H6WA O6W H6WB 102.0 . . ?
H7WA O7W H7WB 112.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu11 O101 1.937(3) . ?
Cu11 N101 1.948(4) . ?
Cu11 O103 1.976(3) . ?
Cu11 N103 2.142(4) . ?
Cu11 O11 2.195(3) . ?
Cu12 O102 1.929(3) . ?
Cu12 N102 1.951(4) . ?
Cu12 O103 1.992(3) . ?
Cu12 N104 2.093(4) . ?
Cu12 O12 2.168(3) . ?
O101 C100 1.309(5) . ?
O102 C119 1.310(5) . ?
O103 C126 1.359(5) . ?
N101 C106 1.282(6) . ?
N101 C107 1.473(6) . ?
N102 C113 1.284(6) . ?
N102 C112 1.474(5) . ?
N103 C108 1.487(6) . ?
N103 C120 1.490(5) . ?
N103 C109 1.499(6) . ?
N104 C111 1.485(5) . ?
N104 C120 1.488(6) . ?
N104 C110 1.496(5) . ?
O11 C10 1.259(5) . ?
O12 C10 1.248(5) . ?
C10 C11 1.524(6) . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C100 C101 1.414(6) . ?
C100 C105 1.423(7) . ?
C101 C102 1.392(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.383(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.378(7) . ?
C103 Br11 1.910(5) . ?
C104 C105 1.412(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.448(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.516(6) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.536(6) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.510(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.444(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.403(6) . ?
C114 C119 1.435(6) . ?
C115 C116 1.373(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.395(7) . ?
C116 Br12 1.898(5) . ?
C117 C118 1.370(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.416(6) . ?
C118 H118 0.9500 . ?
C120 C121 1.493(6) . ?
C120 H120 1.0000 . ?
C121 C122 1.399(6) . ?
C121 C126 1.399(6) . ?
C122 C123 1.372(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.396(7) . ?
C123 Br13 1.906(4) . ?
C124 C125 1.386(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(6) . ?
C125 H125 0.9500 . ?
Cu21 O201 1.942(3) . ?
Cu21 N201 1.967(4) . ?
Cu21 O203 2.001(3) . ?
Cu21 N203 2.138(4) . ?
Cu21 O21 2.167(3) . ?
Cu22 O202 1.939(3) . ?
Cu22 N202 1.964(4) . ?
Cu22 O203 2.017(3) . ?
Cu22 N204 2.104(4) . ?
Cu22 O22 2.143(3) . ?
O201 C200 1.324(5) . ?
O202 C219 1.312(5) . ?
O203 C226 1.361(5) . ?
N201 C206 1.292(6) . ?
N201 C207 1.477(6) . ?
N202 C213 1.285(6) . ?
N202 C212 1.475(6) . ?
N203 C220 1.478(5) . ?
N203 C208 1.478(6) . ?
N203 C209 1.502(6) . ?
N204 C220 1.485(6) . ?
N204 C211 1.493(5) . ?
N204 C210 1.496(6) . ?
O21 C20 1.266(5) . ?
O22 C20 1.249(5) . ?
C20 C21 1.516(6) . ?
C21 H21G 0.9800 . ?
C21 H21H 0.9800 . ?
C21 H21I 0.9800 . ?
C200 C201 1.414(6) . ?
C200 C205 1.421(7) . ?
C201 C202 1.387(6) . ?
C201 H201 0.9500 . ?
C202 C203 1.387(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.377(7) . ?
C203 Br21 1.905(5) . ?
C204 C205 1.410(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.434(7) . ?
C206 H206 0.9500 . ?
C207 C208 1.519(6) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C209 C210 1.533(7) . ?
C209 H20E 0.9900 . ?
C209 H20F 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.503(6) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.439(6) . ?
C213 H213 0.9500 . ?
Br22 C216 1.897(5) . ?
C214 C215 1.403(7) . ?
C214 C219 1.424(6) . ?
C215 C216 1.370(7) . ?
C215 H215 0.9500 . ?
C216 C217 1.392(7) . ?
C217 C218 1.379(7) . ?
C217 H217 0.9500 . ?
C218 C219 1.413(6) . ?
C218 H218 0.9500 . ?
C220 C221 1.485(6) . ?
C220 H220 1.0000 . ?
C221 C222 1.400(6) . ?
C221 C226 1.409(6) . ?
C222 C223 1.370(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.387(6) . ?
C223 Br23 1.903(4) . ?
C224 C225 1.393(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.393(6) . ?
C225 H225 0.9500 . ?
N1S C1OS 1.128(7) . ?
C1OS C11S 1.456(8) . ?
C11S H11J 0.9800 . ?
C11S H11K 0.9800 . ?
C11S H11L 0.9800 . ?
N2S C20S 1.129(7) . ?
C20S C21S 1.464(9) . ?
C21S H21J 0.9800 . ?
C21S H21K 0.9800 . ?
C21S H21L 0.9800 . ?
O1W H1WA 0.9136 . ?
O1W H1WB 0.9502 . ?
O2W H2WA 0.8914 . ?
O2W H2WB 0.8744 . ?
O3W H3WA 0.9506 . ?
O3W H3WB 0.8599 . ?
O4W H4WA 0.9482 . ?
O4W H4WB 0.9999 . ?
O5W H5WA 1.0941 . ?
O5W H5WB 0.9126 . ?
O6W H6WA 0.8539 . ?
O6W H6WB 1.0369 . ?
O7W H7WA 0.9066 . ?
O7W H7WB 1.0392 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O102 0.91 1.94 2.849(5) 175.7 .
O1W H1WB O101 0.95 2.10 2.905(5) 141.9 .
O2W H2WA O4W 0.89 1.88 2.775(5) 179.1 .
O2W H2WB O11 0.87 2.02 2.891(5) 176.2 .
O3W H3WA N1S 0.95 2.08 2.972(6) 156.4 .
O3W H3WB O6W 0.86 1.92 2.778(6) 179.0 3_656
O4W H4WA O5W 0.95 1.97 2.829(5) 149.8 .
O4W H4WB O202 1.00 1.74 2.731(5) 173.3 .
O5W H5WA O201 1.09 1.82 2.762(5) 140.9 .
O5W H5WB O3W 0.91 1.83 2.736(6) 171.1 .
O6W H6WA Br12 0.85 3.09 3.727(4) 133.6 2_645
O6W H6WB O5W 1.04 1.79 2.784(5) 160.0 .
O7W H7WA O21 0.91 2.15 2.915(5) 141.7 .
O7W H7WB O1W 1.04 1.79 2.823(5) 175.3 1_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N101 Cu11 O101 C100 18.3(4) . . . . ?
O103 Cu11 O101 C100 174.7(3) . . . . ?
N103 Cu11 O101 C100 92.6(7) . . . . ?
O11 Cu11 O101 C100 -76.7(3) . . . . ?
N102 Cu12 O102 C119 -8.9(4) . . . . ?
O103 Cu12 O102 C119 -161.7(3) . . . . ?
N104 Cu12 O102 C119 -78.4(9) . . . . ?
O12 Cu12 O102 C119 98.5(3) . . . . ?
O101 Cu11 O103 C126 -107.4(3) . . . . ?
N101 Cu11 O103 C126 -12.6(5) . . . . ?
N103 Cu11 O103 C126 60.4(3) . . . . ?
O11 Cu11 O103 C126 156.9(3) . . . . ?
O101 Cu11 O103 Cu12 128.24(15) . . . . ?
N101 Cu11 O103 Cu12 -137.0(3) . . . . ?
N103 Cu11 O103 Cu12 -63.94(16) . . . . ?
O11 Cu11 O103 Cu12 32.50(17) . . . . ?
O102 Cu12 O103 C126 113.1(3) . . . . ?
N102 Cu12 O103 C126 20.2(5) . . . . ?
N104 Cu12 O103 C126 -56.7(3) . . . . ?
O12 Cu12 O103 C126 -153.7(3) . . . . ?
O102 Cu12 O103 Cu11 -124.09(15) . . . . ?
N102 Cu12 O103 Cu11 143.1(3) . . . . ?
N104 Cu12 O103 Cu11 66.20(15) . . . . ?
O12 Cu12 O103 Cu11 -30.85(16) . . . . ?
O101 Cu11 N101 C106 -13.3(4) . . . . ?
O103 Cu11 N101 C106 -107.1(5) . . . . ?
N103 Cu11 N101 C106 178.6(4) . . . . ?
O11 Cu11 N101 C106 82.8(4) . . . . ?
O101 Cu11 N101 C107 167.3(3) . . . . ?
O103 Cu11 N101 C107 73.5(5) . . . . ?
N103 Cu11 N101 C107 -0.7(3) . . . . ?
O11 Cu11 N101 C107 -96.5(3) . . . . ?
O102 Cu12 N102 C113 1.2(4) . . . . ?
O103 Cu12 N102 C113 93.1(5) . . . . ?
N104 Cu12 N102 C113 171.5(4) . . . . ?
O12 Cu12 N102 C113 -93.1(4) . . . . ?
O102 Cu12 N102 C112 -171.8(3) . . . . ?
O103 Cu12 N102 C112 -79.9(4) . . . . ?
N104 Cu12 N102 C112 -1.6(3) . . . . ?
O12 Cu12 N102 C112 93.8(3) . . . . ?
O101 Cu11 N103 C108 -47.5(7) . . . . ?
N101 Cu11 N103 C108 27.8(3) . . . . ?
O103 Cu11 N103 C108 -129.5(3) . . . . ?
O11 Cu11 N103 C108 121.7(2) . . . . ?
O101 Cu11 N103 C120 71.5(7) . . . . ?
N101 Cu11 N103 C120 146.8(3) . . . . ?
O103 Cu11 N103 C120 -10.5(3) . . . . ?
O11 Cu11 N103 C120 -119.2(3) . . . . ?
O101 Cu11 N103 C109 -169.0(6) . . . . ?
N101 Cu11 N103 C109 -93.7(3) . . . . ?
O103 Cu11 N103 C109 109.0(3) . . . . ?
O11 Cu11 N103 C109 0.3(3) . . . . ?
O102 Cu12 N104 C111 44.6(9) . . . . ?
N102 Cu12 N104 C111 -25.6(3) . . . . ?
O103 Cu12 N104 C111 127.7(3) . . . . ?
O12 Cu12 N104 C111 -132.3(3) . . . . ?
O102 Cu12 N104 C120 -76.1(8) . . . . ?
N102 Cu12 N104 C120 -146.3(3) . . . . ?
O103 Cu12 N104 C120 7.0(3) . . . . ?
O12 Cu12 N104 C120 107.0(3) . . . . ?
O102 Cu12 N104 C110 165.2(7) . . . . ?
N102 Cu12 N104 C110 95.0(3) . . . . ?
O103 Cu12 N104 C110 -111.7(3) . . . . ?
O12 Cu12 N104 C110 -11.7(3) . . . . ?
O101 Cu11 O11 C10 -110.0(3) . . . . ?
N101 Cu11 O11 C10 156.4(3) . . . . ?
O103 Cu11 O11 C10 -19.4(4) . . . . ?
N103 Cu11 O11 C10 72.3(4) . . . . ?
O102 Cu12 O12 C10 112.5(5) . . . . ?
N102 Cu12 O12 C10 -153.9(4) . . . . ?
O103 Cu12 O12 C10 23.2(5) . . . . ?
N104 Cu12 O12 C10 -68.1(5) . . . . ?
Cu12 O12 C10 O11 -9.6(7) . . . . ?
Cu12 O12 C10 C11 168.9(3) . . . . ?
Cu11 O11 C10 O12 6.2(6) . . . . ?
Cu11 O11 C10 C11 -172.2(3) . . . . ?
Cu11 O101 C100 C101 168.8(3) . . . . ?
Cu11 O101 C100 C105 -12.3(6) . . . . ?
O101 C100 C101 C102 -179.1(4) . . . . ?
C105 C100 C101 C102 1.9(7) . . . . ?
C100 C101 C102 C103 0.5(7) . . . . ?
C101 C102 C103 C104 -3.0(7) . . . . ?
C101 C102 C103 Br11 179.2(3) . . . . ?
C102 C103 C104 C105 3.0(7) . . . . ?
Br11 C103 C104 C105 -179.2(3) . . . . ?
C103 C104 C105 C100 -0.4(7) . . . . ?
C103 C104 C105 C106 -176.7(4) . . . . ?
O101 C100 C105 C104 179.2(4) . . . . ?
C101 C100 C105 C104 -1.9(7) . . . . ?
O101 C100 C105 C106 -4.8(7) . . . . ?
C101 C100 C105 C106 174.1(4) . . . . ?
C107 N101 C106 C105 -178.5(4) . . . . ?
Cu11 N101 C106 C105 2.2(7) . . . . ?
C104 C105 C106 N101 -173.5(4) . . . . ?
C100 C105 C106 N101 10.3(7) . . . . ?
C106 N101 C107 C108 154.0(4) . . . . ?
Cu11 N101 C107 C108 -26.6(4) . . . . ?
C120 N103 C108 C107 -170.4(4) . . . . ?
C109 N103 C108 C107 74.4(4) . . . . ?
Cu11 N103 C108 C107 -49.9(4) . . . . ?
N101 C107 C108 N103 52.5(5) . . . . ?
C108 N103 C109 C110 147.1(3) . . . . ?
C120 N103 C109 C110 27.3(4) . . . . ?
Cu11 N103 C109 C110 -97.4(3) . . . . ?
C111 N104 C110 C109 -145.2(3) . . . . ?
C120 N104 C110 C109 -26.0(4) . . . . ?
Cu12 N104 C110 C109 99.0(3) . . . . ?
N103 C109 C110 N104 -0.8(4) . . . . ?
C120 N104 C111 C112 171.5(4) . . . . ?
C110 N104 C111 C112 -73.8(4) . . . . ?
Cu12 N104 C111 C112 48.1(4) . . . . ?
C113 N102 C112 C111 -145.2(4) . . . . ?
Cu12 N102 C112 C111 28.4(4) . . . . ?
N104 C111 C112 N102 -51.5(5) . . . . ?
C112 N102 C113 C114 177.8(4) . . . . ?
Cu12 N102 C113 C114 5.1(7) . . . . ?
N102 C113 C114 C115 175.8(4) . . . . ?
N102 C113 C114 C119 -5.6(7) . . . . ?
C119 C114 C115 C116 1.9(7) . . . . ?
C113 C114 C115 C116 -179.4(4) . . . . ?
C114 C115 C116 C117 1.0(7) . . . . ?
C114 C115 C116 Br12 -176.1(3) . . . . ?
C115 C116 C117 C118 -2.4(7) . . . . ?
Br12 C116 C117 C118 174.8(3) . . . . ?
C116 C117 C118 C119 0.8(7) . . . . ?
Cu12 O102 C119 C118 -170.1(3) . . . . ?
Cu12 O102 C119 C114 10.7(6) . . . . ?
C117 C118 C119 O102 -177.3(4) . . . . ?
C117 C118 C119 C114 2.0(6) . . . . ?
C115 C114 C119 O102 175.9(4) . . . . ?
C113 C114 C119 O102 -2.7(7) . . . . ?
C115 C114 C119 C118 -3.4(6) . . . . ?
C113 C114 C119 C118 178.1(4) . . . . ?
C111 N104 C120 N103 162.9(3) . . . . ?
C110 N104 C120 N103 43.3(4) . . . . ?
Cu12 N104 C120 N103 -80.7(3) . . . . ?
C111 N104 C120 C121 -74.3(4) . . . . ?
C110 N104 C120 C121 166.1(3) . . . . ?
Cu12 N104 C120 C121 42.1(4) . . . . ?
C108 N103 C120 N104 -164.2(3) . . . . ?
C109 N103 C120 N104 -43.9(4) . . . . ?
Cu11 N103 C120 N104 82.6(3) . . . . ?
C108 N103 C120 C121 72.7(5) . . . . ?
C109 N103 C120 C121 -167.0(4) . . . . ?
Cu11 N103 C120 C121 -40.5(4) . . . . ?
N104 C120 C121 C122 124.5(4) . . . . ?
N103 C120 C121 C122 -119.2(4) . . . . ?
N104 C120 C121 C126 -57.6(5) . . . . ?
N103 C120 C121 C126 58.8(5) . . . . ?
C126 C121 C122 C123 0.2(7) . . . . ?
C120 C121 C122 C123 178.2(4) . . . . ?
C121 C122 C123 C124 0.0(7) . . . . ?
C121 C122 C123 Br13 -177.4(3) . . . . ?
C122 C123 C124 C125 -0.2(7) . . . . ?
Br13 C123 C124 C125 177.2(3) . . . . ?
C123 C124 C125 C126 0.1(7) . . . . ?
Cu11 O103 C126 C125 114.1(4) . . . . ?
Cu12 O103 C126 C125 -120.6(4) . . . . ?
Cu11 O103 C126 C121 -64.3(4) . . . . ?
Cu12 O103 C126 C121 61.0(4) . . . . ?
C124 C125 C126 O103 -178.3(4) . . . . ?
C124 C125 C126 C121 0.2(7) . . . . ?
C122 C121 C126 O103 178.1(4) . . . . ?
C120 C121 C126 O103 0.2(6) . . . . ?
C122 C121 C126 C125 -0.3(6) . . . . ?
C120 C121 C126 C125 -178.3(4) . . . . ?
N202 Cu22 O202 C219 -6.1(4) . . . . ?
O203 Cu22 O202 C219 -160.4(3) . . . . ?
N204 Cu22 O202 C219 -66.4(8) . . . . ?
O22 Cu22 O202 C219 100.8(3) . . . . ?
N201 Cu21 O201 C200 19.5(4) . . . . ?
O203 Cu21 O201 C200 177.5(3) . . . . ?
N203 Cu21 O201 C200 84.8(7) . . . . ?
O21 Cu21 O201 C200 -77.5(3) . . . . ?
O201 Cu21 O203 C226 -105.4(3) . . . . ?
N201 Cu21 O203 C226 -7.8(5) . . . . ?
N203 Cu21 O203 C226 60.8(3) . . . . ?
O21 Cu21 O203 C226 158.8(3) . . . . ?
O201 Cu21 O203 Cu22 131.35(15) . . . . ?
N201 Cu21 O203 Cu22 -131.1(3) . . . . ?
N203 Cu21 O203 Cu22 -62.40(16) . . . . ?
O21 Cu21 O203 Cu22 35.53(17) . . . . ?
O202 Cu22 O203 C226 111.4(3) . . . . ?
N202 Cu22 O203 C226 14.4(5) . . . . ?
N204 Cu22 O203 C226 -57.3(3) . . . . ?
O22 Cu22 O203 C226 -155.6(3) . . . . ?
O202 Cu22 O203 Cu21 -126.86(15) . . . . ?
N202 Cu22 O203 Cu21 136.2(3) . . . . ?
N204 Cu22 O203 Cu21 64.44(16) . . . . ?
O22 Cu22 O203 Cu21 -33.81(17) . . . . ?
O201 Cu21 N201 C206 -13.8(4) . . . . ?
O203 Cu21 N201 C206 -111.4(5) . . . . ?
N203 Cu21 N201 C206 178.8(4) . . . . ?
O21 Cu21 N201 C206 81.7(4) . . . . ?
O201 Cu21 N201 C207 166.2(3) . . . . ?
O203 Cu21 N201 C207 68.6(5) . . . . ?
N203 Cu21 N201 C207 -1.2(3) . . . . ?
O21 Cu21 N201 C207 -98.3(3) . . . . ?
O202 Cu22 N202 C213 2.1(4) . . . . ?
O203 Cu22 N202 C213 98.9(5) . . . . ?
N204 Cu22 N202 C213 172.2(4) . . . . ?
O22 Cu22 N202 C213 -91.4(4) . . . . ?
O202 Cu22 N202 C212 -171.1(3) . . . . ?
O203 Cu22 N202 C212 -74.3(5) . . . . ?
N204 Cu22 N202 C212 -1.0(3) . . . . ?
O22 Cu22 N202 C212 95.4(3) . . . . ?
O201 Cu21 N203 C220 81.3(7) . . . . ?
N201 Cu21 N203 C220 147.7(3) . . . . ?
O203 Cu21 N203 C220 -11.6(3) . . . . ?
O21 Cu21 N203 C220 -116.4(3) . . . . ?
O201 Cu21 N203 C208 -38.5(7) . . . . ?
N201 Cu21 N203 C208 27.9(3) . . . . ?
O203 Cu21 N203 C208 -131.4(3) . . . . ?
O21 Cu21 N203 C208 123.8(3) . . . . ?
O201 Cu21 N203 C209 -159.0(5) . . . . ?
N201 Cu21 N203 C209 -92.6(3) . . . . ?
O203 Cu21 N203 C209 108.1(3) . . . . ?
O21 Cu21 N203 C209 3.3(3) . . . . ?
O202 Cu22 N204 C220 -86.4(8) . . . . ?
N202 Cu22 N204 C220 -147.5(3) . . . . ?
O203 Cu22 N204 C220 7.8(3) . . . . ?
O22 Cu22 N204 C220 106.6(3) . . . . ?
O202 Cu22 N204 C211 34.6(8) . . . . ?
N202 Cu22 N204 C211 -26.5(3) . . . . ?
O203 Cu22 N204 C211 128.8(3) . . . . ?
O22 Cu22 N204 C211 -132.5(3) . . . . ?
O202 Cu22 N204 C210 154.7(6) . . . . ?
N202 Cu22 N204 C210 93.7(3) . . . . ?
O203 Cu22 N204 C210 -111.1(3) . . . . ?
O22 Cu22 N204 C210 -12.3(3) . . . . ?
O201 Cu21 O21 C20 -111.7(4) . . . . ?
N201 Cu21 O21 C20 156.0(4) . . . . ?
O203 Cu21 O21 C20 -19.0(4) . . . . ?
N203 Cu21 O21 C20 72.5(4) . . . . ?
O202 Cu22 O22 C20 111.3(5) . . . . ?
N202 Cu22 O22 C20 -156.0(5) . . . . ?
O203 Cu22 O22 C20 19.5(5) . . . . ?
N204 Cu22 O22 C20 -71.2(5) . . . . ?
Cu22 O22 C20 O21 -1.5(8) . . . . ?
Cu22 O22 C20 C21 177.5(3) . . . . ?
Cu21 O21 C20 O22 0.8(7) . . . . ?
Cu21 O21 C20 C21 -178.2(3) . . . . ?
Cu21 O201 C200 C201 166.4(3) . . . . ?
Cu21 O201 C200 C205 -14.0(6) . . . . ?
O201 C200 C201 C202 178.4(4) . . . . ?
C205 C200 C201 C202 -1.3(7) . . . . ?
C200 C201 C202 C203 1.5(7) . . . . ?
C201 C202 C203 C204 -1.6(7) . . . . ?
C201 C202 C203 Br21 -179.7(3) . . . . ?
C202 C203 C204 C205 1.6(7) . . . . ?
Br21 C203 C204 C205 179.6(3) . . . . ?
C203 C204 C205 C200 -1.3(7) . . . . ?
C203 C204 C205 C206 -176.2(4) . . . . ?
O201 C200 C205 C204 -178.5(4) . . . . ?
C201 C200 C205 C204 1.2(7) . . . . ?
O201 C200 C205 C206 -3.9(7) . . . . ?
C201 C200 C205 C206 175.7(4) . . . . ?
C207 N201 C206 C205 -177.5(4) . . . . ?
Cu21 N201 C206 C205 2.5(7) . . . . ?
C204 C205 C206 N201 -175.3(5) . . . . ?
C200 C205 C206 N201 10.0(8) . . . . ?
C206 N201 C207 C208 154.6(4) . . . . ?
Cu21 N201 C207 C208 -25.4(5) . . . . ?
C220 N203 C208 C207 -171.9(4) . . . . ?
C209 N203 C208 C207 73.0(5) . . . . ?
Cu21 N203 C208 C207 -50.1(4) . . . . ?
N201 C207 C208 N203 51.3(5) . . . . ?
C220 N203 C209 C210 26.0(4) . . . . ?
C208 N203 C209 C210 145.6(4) . . . . ?
Cu21 N203 C209 C210 -99.1(3) . . . . ?
C220 N204 C210 C209 -25.5(4) . . . . ?
C211 N204 C210 C209 -144.6(4) . . . . ?
Cu22 N204 C210 C209 99.9(3) . . . . ?
N203 C209 C210 N204 -0.3(4) . . . . ?
C220 N204 C211 C212 173.6(4) . . . . ?
C210 N204 C211 C212 -71.3(5) . . . . ?
Cu22 N204 C211 C212 49.5(4) . . . . ?
C213 N202 C212 C211 -145.3(4) . . . . ?
Cu22 N202 C212 C211 28.5(5) . . . . ?
N204 C211 C212 N202 -51.9(5) . . . . ?
C212 N202 C213 C214 175.7(4) . . . . ?
Cu22 N202 C213 C214 2.7(7) . . . . ?
N202 C213 C214 C215 178.4(4) . . . . ?
N202 C213 C214 C219 -5.3(7) . . . . ?
C219 C214 C215 C216 1.9(7) . . . . ?
C213 C214 C215 C216 178.2(4) . . . . ?
C214 C215 C216 C217 0.0(7) . . . . ?
C214 C215 C216 Br22 -177.6(4) . . . . ?
C215 C216 C217 C218 -1.9(7) . . . . ?
Br22 C216 C217 C218 175.7(4) . . . . ?
C216 C217 C218 C219 2.0(7) . . . . ?
Cu22 O202 C219 C218 -175.7(3) . . . . ?
Cu22 O202 C219 C214 5.4(6) . . . . ?
C217 C218 C219 O202 -179.1(4) . . . . ?
C217 C218 C219 C214 -0.1(6) . . . . ?
C215 C214 C219 O202 177.1(4) . . . . ?
C213 C214 C219 O202 1.0(7) . . . . ?
C215 C214 C219 C218 -1.8(6) . . . . ?
C213 C214 C219 C218 -177.9(4) . . . . ?
C208 N203 C220 C221 74.9(5) . . . . ?
C209 N203 C220 C221 -165.4(4) . . . . ?
Cu21 N203 C220 C221 -39.7(4) . . . . ?
C208 N203 C220 N204 -161.9(3) . . . . ?
C209 N203 C220 N204 -42.3(4) . . . . ?
Cu21 N203 C220 N204 83.5(3) . . . . ?
C211 N204 C220 N203 161.7(3) . . . . ?
C210 N204 C220 N203 42.1(4) . . . . ?
Cu22 N204 C220 N203 -81.2(3) . . . . ?
C211 N204 C220 C221 -75.3(4) . . . . ?
C210 N204 C220 C221 165.1(4) . . . . ?
Cu22 N204 C220 C221 41.7(4) . . . . ?
N203 C220 C221 C222 -118.4(4) . . . . ?
N204 C220 C221 C222 124.7(4) . . . . ?
N203 C220 C221 C226 59.2(6) . . . . ?
N204 C220 C221 C226 -57.7(5) . . . . ?
C226 C221 C222 C223 -0.2(7) . . . . ?
C220 C221 C222 C223 177.3(4) . . . . ?
C221 C222 C223 C224 1.4(7) . . . . ?
C221 C222 C223 Br23 -177.1(3) . . . . ?
C222 C223 C224 C225 -0.9(7) . . . . ?
Br23 C223 C224 C225 177.5(3) . . . . ?
C223 C224 C225 C226 -0.8(7) . . . . ?
Cu21 O203 C226 C225 114.8(4) . . . . ?
Cu22 O203 C226 C225 -119.5(4) . . . . ?
Cu21 O203 C226 C221 -63.9(4) . . . . ?
Cu22 O203 C226 C221 61.7(4) . . . . ?
C224 C225 C226 O203 -176.7(4) . . . . ?
C224 C225 C226 C221 2.0(7) . . . . ?
C222 C221 C226 O203 177.3(4) . . . . ?
C220 C221 C226 O203 -0.3(6) . . . . ?
C222 C221 C226 C225 -1.5(7) . . . . ?
C220 C221 C226 C225 -179.0(4) . . . . ?
