#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/73/2217319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217319
loop_
_publ_author_name
'Laungani, Andy Ch.'
'Keller, Manfred'
'Breit, Bernhard'
_publ_section_title
;μ-Bromido-dibromido-μ-hydroxido-bis[(4S)-2-halo-6-(4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine]dicopper(II)
 (halo: Cl/Br = 3:1)
;
_journal_coeditor_code           SK3162
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m24
_journal_page_last               m25
_journal_paper_doi               10.1107/S1600536807058862
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Br3 (O H) (C11 H13 Br0.5 Cl1.5 N2 O)2]'
_chemical_formula_moiety
'0.75 (C22 H27 Br3 Cl2 Cu2 N4 O3), 0.25 (C22 H27 Br5 Cu2 N4 O3)'
_chemical_formula_sum            'C22 H27 Br3.5 Cl1.5 Cu2 N4 O3'
_chemical_formula_weight         855.42
_chemical_name_systematic
;
μ-Bromido-dibromido-bis[(4S)-2-(bromo/chloro)-
6-(4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine]-μ-hydroxido-dicopper(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.9850(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2485(5)
_cell_length_b                   7.98620(10)
_cell_length_c                   17.9187(4)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2881.63(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997--2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'long-fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.499
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.901
_refine_ls_abs_structure_details 'Flack (1983), 2880 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_coef       0.00132(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+2.2361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                6086
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3162.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C22 H27 Br3.50 Cl1.50 Cu2 N4 O3'
_cod_database_code               2217319
_cod_database_fobs_code          2217319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C101 1.19690(17) 0.7710(4) 1.0541(3) 0.0261(8) Uani d . 1
H H101 1.2314 0.8603 1.0820 0.031 Uiso calc R 1
C C102 1.2139(2) 0.6644(6) 0.9968(3) 0.0353(9) Uani d . 1
H H10A 1.2622 0.6676 1.0178 0.042 Uiso calc R 1
H H10B 1.2003 0.5465 0.9957 0.042 Uiso calc R 1
C C103 1.12960(19) 0.8306(4) 0.9153(3) 0.0268(8) Uani d . 1
C C104 1.0775(2) 0.9089(5) 0.8353(3) 0.0308(9) Uani d . 1
C C105 1.0784(3) 0.9087(6) 0.7593(3) 0.0432(12) Uani d . 1
H H105 1.1125 0.8517 0.7549 0.052 Uiso calc R 1
C C106 1.0294(3) 0.9923(7) 0.6900(3) 0.0498(13) Uani d . 1
H H106 1.0298 0.9969 0.6373 0.060 Uiso calc R 1
C C107 0.9790(3) 1.0704(6) 0.6970(3) 0.0490(14) Uani d . 1
H H107 0.9444 1.1295 0.6500 0.059 Uiso calc R 1
C C108 0.9812(2) 1.0585(5) 0.7764(3) 0.0342(9) Uani d . 1
C C109 1.19183(17) 0.6747(4) 1.1239(3) 0.0259(8) Uani d . 1
H H109 1.1518 0.6008 1.0957 0.031 Uiso calc R 1
C C110 1.1840(2) 0.7949(5) 1.1846(3) 0.0324(8) Uani d . 1
H H11A 1.2213 0.8739 1.2093 0.049 Uiso calc R 1
H H11B 1.1836 0.7311 1.2311 0.049 Uiso calc R 1
H H11C 1.1422 0.8566 1.1525 0.049 Uiso calc R 1
C C111 1.25314(19) 0.5648(5) 1.1744(3) 0.0378(10) Uani d . 1
H H11D 1.2568 0.4860 1.1351 0.057 Uiso calc R 1
H H11E 1.2490 0.5023 1.2187 0.057 Uiso calc R 1
H H11F 1.2929 0.6355 1.2020 0.057 Uiso calc R 1
Br Br11 1.140591(18) 1.23282(4) 1.04093(2) 0.02632(9) Uani d . 1
Br Br12 1.0000 0.74718(6) 1.0000 0.02323(11) Uani d S 1
Br Br15 0.9118(6) 1.1501(12) 0.7897(7) 0.0444(19) Uani d P 0.25
Cl Cl15 0.9179(4) 1.1483(8) 0.7855(5) 0.0382(12) Uani d P 0.75
Cu Cu11 1.06770(2) 0.99397(5) 0.99464(3) 0.02011(10) Uani d . 1
N N101 1.13358(15) 0.8501(4) 0.9880(2) 0.0242(6) Uani d . 1
N N102 1.02942(16) 0.9853(4) 0.8453(2) 0.0279(7) Uani d . 1
O O101 1.17680(15) 0.7393(4) 0.9118(2) 0.0357(7) Uani d . 1
O O102 1.0000 1.1102(5) 1.0000 0.0269(8) Uani d SD 1
H H102 1.0000 1.215(3) 1.0000 0.05(2) Uiso d SD 1
C C201 0.83962(18) 0.8232(4) 0.5075(2) 0.0233(7) Uani d . 1
H H201 0.8631 0.9209 0.4998 0.028 Uiso calc R 1
C C202 0.81820(18) 0.8714(5) 0.5736(3) 0.0283(8) Uani d . 1
H H20A 0.8190 0.9944 0.5807 0.034 Uiso calc R 1
H H20B 0.7728 0.8303 0.5547 0.034 Uiso calc R 1
C C203 0.90193(17) 0.6897(4) 0.6330(2) 0.0211(7) Uani d . 1
C C204 0.95679(17) 0.5943(4) 0.7024(2) 0.0216(7) Uani d . 1
C C205 0.96634(19) 0.5830(5) 0.7843(3) 0.0268(8) Uani d . 1
H H205 0.9363 0.6337 0.7990 0.032 Uiso calc R 1
C C206 1.0221(2) 0.4941(5) 0.8456(3) 0.0308(8) Uani d . 1
H H206 1.0296 0.4793 0.9024 0.037 Uiso calc R 1
C C207 1.0657(2) 0.4288(5) 0.8229(3) 0.0314(9) Uani d . 1
H H207 1.1043 0.3701 0.8637 0.038 Uiso calc R 1
C C208 1.05201(18) 0.4507(4) 0.7385(3) 0.0258(8) Uani d . 1
C C209 0.78238(19) 0.7738(5) 0.4198(3) 0.0289(8) Uani d . 1
H H209 0.7591 0.6755 0.4272 0.035 Uiso calc R 1
C C210 0.7332(2) 0.9214(5) 0.3837(3) 0.0340(9) Uani d . 1
H H21A 0.7564 1.0215 0.3808 0.051 Uiso calc R 1
H H21B 0.7149 0.9432 0.4215 0.051 Uiso calc R 1
H H21C 0.6971 0.8935 0.3258 0.051 Uiso calc R 1
C C211 0.8058(2) 0.7261(6) 0.3569(3) 0.0438(11) Uani d . 1
H H21D 0.8316 0.8186 0.3524 0.066 Uiso calc R 1
H H21E 0.7672 0.7034 0.3002 0.066 Uiso calc R 1
H H21F 0.8337 0.6257 0.3779 0.066 Uiso calc R 1
Br Br21 0.868653(17) 0.29997(4) 0.49113(3) 0.02563(9) Uani d . 1
Br Br22 1.0000 0.78245(7) 0.5000 0.03828(16) Uani d S 1
Br Br25 1.1113(5) 0.3707(13) 0.7061(8) 0.0325(13) Uani d P 0.25
Cl Cl25 1.1087(5) 0.3860(12) 0.7098(7) 0.0410(15) Uani d P 0.75
Cu Cu21 0.94230(2) 0.53885(5) 0.52565(3) 0.02187(10) Uani d . 1
N N201 0.88948(14) 0.6897(4) 0.5554(2) 0.0211(6) Uani d . 1
N N202 0.99806(15) 0.5291(4) 0.6777(2) 0.0234(6) Uani d . 1
O O201 0.86664(13) 0.7907(3) 0.65432(17) 0.0262(5) Uani d . 1
O O202 1.0000 0.4219(5) 0.5000 0.0282(8) Uani d SD 1
H H202 1.0000 0.317(3) 0.5000 0.05(2) Uiso d SD 1
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N101 C101 C109 . . 114.6(3) ?
N101 C101 C102 . . 100.7(3) ?
C109 C101 C102 . . 115.0(3) ?
N101 C101 H101 . . 108.7 ?
C109 C101 H101 . . 108.7 ?
C102 C101 H101 . . 108.7 ?
O101 C102 C101 . . 104.9(3) ?
O101 C102 H10A . . 110.8 ?
C101 C102 H10A . . 110.8 ?
O101 C102 H10B . . 110.8 ?
C101 C102 H10B . . 110.8 ?
H10A C102 H10B . . 108.8 ?
N101 C103 O101 . . 118.1(4) ?
N101 C103 C104 . . 123.3(3) ?
O101 C103 C104 . . 118.5(3) ?
N102 C104 C105 . . 123.5(4) ?
N102 C104 C103 . . 113.0(3) ?
C105 C104 C103 . . 123.4(4) ?
C106 C105 C104 . . 118.7(5) ?
C106 C105 H105 . . 120.6 ?
C104 C105 H105 . . 120.6 ?
C105 C106 C107 . . 119.7(4) ?
C105 C106 H106 . . 120.2 ?
C107 C106 H106 . . 120.2 ?
C106 C107 C108 . . 117.3(4) ?
C106 C107 H107 . . 121.4 ?
C108 C107 H107 . . 121.4 ?
N102 C108 C107 . . 124.2(5) ?
N102 C108 Cl15 . . 117.8(4) ?
C107 C108 Cl15 . . 118.0(5) ?
N102 C108 Br15 . . 115.7(5) ?
C107 C108 Br15 . . 120.1(5) ?
C101 C109 C111 . . 110.2(3) ?
C101 C109 C110 . . 110.7(3) ?
C111 C109 C110 . . 110.2(3) ?
C101 C109 H109 . . 108.6 ?
C111 C109 H109 . . 108.6 ?
C110 C109 H109 . . 108.6 ?
C109 C110 H11A . . 109.5 ?
C109 C110 H11B . . 109.5 ?
H11A C110 H11B . . 109.5 ?
C109 C110 H11C . . 109.5 ?
H11A C110 H11C . . 109.5 ?
H11B C110 H11C . . 109.5 ?
C109 C111 H11D . . 109.5 ?
C109 C111 H11E . . 109.5 ?
H11D C111 H11E . . 109.5 ?
C109 C111 H11F . . 109.5 ?
H11D C111 H11F . . 109.5 ?
H11E C111 H11F . . 109.5 ?
Cu11 Br12 Cu11 . 2_757 78.98(2) yes
O102 Cu11 N101 . . 173.95(13) ?
O102 Cu11 N102 . . 102.86(9) ?
N101 Cu11 N102 . . 77.15(13) ?
O102 Cu11 Br11 . . 93.13(10) ?
N101 Cu11 Br11 . . 92.77(9) ?
N102 Cu11 Br11 . . 102.44(8) ?
O102 Cu11 Br12 . . 80.27(10) ?
N101 Cu11 Br12 . . 93.71(9) ?
N102 Cu11 Br12 . . 97.44(8) ?
Br11 Cu11 Br12 . . 160.00(2) ?
C103 N101 C101 . . 107.5(3) ?
C103 N101 Cu11 . . 118.4(3) ?
C101 N101 Cu11 . . 133.5(2) ?
C108 N102 C104 . . 116.5(4) ?
C108 N102 Cu11 . . 135.2(3) ?
C104 N102 Cu11 . . 107.1(3) ?
C103 O101 C102 . . 104.3(3) ?
Cu11 O102 Cu11 2_757 . 120.5(2) yes
Cu11 O102 H102 2_757 . 119.76(10) ?
Cu11 O102 H102 . . 119.76(9) ?
N201 C201 C209 . . 115.9(3) ?
N201 C201 C202 . . 101.1(3) ?
C209 C201 C202 . . 114.0(3) ?
N201 C201 H201 . . 108.5 ?
C209 C201 H201 . . 108.5 ?
C202 C201 H201 . . 108.5 ?
O201 C202 C201 . . 105.3(3) ?
O201 C202 H20A . . 110.7 ?
C201 C202 H20A . . 110.7 ?
O201 C202 H20B . . 110.7 ?
C201 C202 H20B . . 110.7 ?
H20A C202 H20B . . 108.8 ?
N201 C203 O201 . . 118.5(3) ?
N201 C203 C204 . . 123.4(3) ?
O201 C203 C204 . . 118.0(3) ?
N202 C204 C205 . . 124.4(3) ?
N202 C204 C203 . . 112.5(3) ?
C205 C204 C203 . . 123.0(3) ?
C204 C205 C206 . . 117.5(4) ?
C204 C205 H205 . . 121.2 ?
C206 C205 H205 . . 121.2 ?
C207 C206 C205 . . 119.4(4) ?
C207 C206 H206 . . 120.3 ?
C205 C206 H206 . . 120.3 ?
C206 C207 C208 . . 118.3(4) ?
C206 C207 H207 . . 120.9 ?
C208 C207 H207 . . 120.9 ?
N202 C208 C207 . . 123.8(4) ?
N202 C208 Cl25 . . 116.5(5) ?
C207 C208 Cl25 . . 119.7(5) ?
N202 C208 Br25 . . 116.6(5) ?
C207 C208 Br25 . . 119.6(5) ?
C201 C209 C211 . . 112.2(3) ?
C201 C209 C210 . . 108.6(3) ?
C211 C209 C210 . . 110.2(3) ?
C201 C209 H209 . . 108.6 ?
C211 C209 H209 . . 108.6 ?
C210 C209 H209 . . 108.6 ?
C209 C210 H21A . . 109.5 ?
C209 C210 H21B . . 109.5 ?
H21A C210 H21B . . 109.5 ?
C209 C210 H21C . . 109.5 ?
H21A C210 H21C . . 109.5 ?
H21B C210 H21C . . 109.5 ?
C209 C211 H21D . . 109.5 ?
C209 C211 H21E . . 109.5 ?
H21D C211 H21E . . 109.5 ?
C209 C211 H21F . . 109.5 ?
H21D C211 H21F . . 109.5 ?
H21E C211 H21F . . 109.5 ?
Cu21 Br22 Cu21 . 2_756 79.59(2) yes
O202 Cu21 N201 . . 171.98(13) ?
O202 Cu21 N202 . . 102.67(8) ?
N201 Cu21 N202 . . 76.43(11) ?
O202 Cu21 Br21 . . 92.64(10) ?
N201 Cu21 Br21 . . 95.36(9) ?
N202 Cu21 Br21 . . 100.29(7) ?
O202 Cu21 Br22 . . 80.15(10) ?
N201 Cu21 Br22 . . 92.17(9) ?
N202 Cu21 Br22 . . 101.51(7) ?
Br21 Cu21 Br22 . . 158.06(2) ?
C203 N201 C201 . . 108.4(3) ?
C203 N201 Cu21 . . 117.6(2) ?
C201 N201 Cu21 . . 133.6(2) ?
C208 N202 C204 . . 116.5(3) ?
C208 N202 Cu21 . . 134.9(3) ?
C204 N202 Cu21 . . 107.2(2) ?
C203 O201 C202 . . 105.2(3) ?
Cu21 O202 Cu21 2_756 . 120.1(2) yes
Cu21 O202 H202 2_756 . 119.95(10) ?
Cu21 O202 H202 . . 119.95(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C101 N101 . 1.492(5) ?
C101 C109 . 1.522(5) ?
C101 C102 . 1.530(5) ?
C101 H101 . 1.0000 ?
C102 O101 . 1.451(6) ?
C102 H10A . 0.9900 ?
C102 H10B . 0.9900 ?
C103 N101 . 1.268(5) ?
C103 O101 . 1.345(5) ?
C103 C104 . 1.476(6) ?
C104 N102 . 1.361(5) ?
C104 C105 . 1.372(6) ?
C105 C106 . 1.369(8) ?
C105 H105 . 0.9500 ?
C106 C107 . 1.388(8) ?
C106 H106 . 0.9500 ?
C107 C108 . 1.401(7) ?
C107 H107 . 0.9500 ?
C108 N102 . 1.319(5) ?
C108 Cl15 . 1.715(11) ?
C108 Br15 . 1.891(14) ?
C109 C111 . 1.527(5) ?
C109 C110 . 1.529(5) ?
C109 H109 . 1.0000 ?
C110 H11A . 0.9800 ?
C110 H11B . 0.9800 ?
C110 H11C . 0.9800 ?
C111 H11D . 0.9800 ?
C111 H11E . 0.9800 ?
C111 H11F . 0.9800 ?
Br11 Cu11 . 2.4069(5) yes
Br12 Cu11 . 2.5538(5) yes
Br12 Cu11 2_757 2.5538(5) ?
Cu11 O102 . 1.8706(19) yes
Cu11 N101 . 1.966(3) yes
Cu11 N102 . 2.362(3) yes
O102 Cu11 2_757 1.8706(19) ?
O102 H102 . 0.83(2) ?
Cu11 Cu11 2_757 3.2480(8) yes
C201 N201 . 1.491(4) ?
C201 C209 . 1.518(5) ?
C201 C202 . 1.546(5) ?
C201 H201 . 1.0000 ?
C202 O201 . 1.466(5) ?
C202 H20A . 0.9900 ?
C202 H20B . 0.9900 ?
C203 N201 . 1.271(5) ?
C203 O201 . 1.334(4) ?
C203 C204 . 1.472(5) ?
C204 N202 . 1.346(5) ?
C204 C205 . 1.375(5) ?
C205 C206 . 1.403(6) ?
C205 H205 . 0.9500 ?
C206 C207 . 1.371(6) ?
C206 H206 . 0.9500 ?
C207 C208 . 1.393(6) ?
C207 H207 . 0.9500 ?
C208 N202 . 1.336(5) ?
C208 Cl25 . 1.715(10) ?
C208 Br25 . 1.855(12) ?
C209 C211 . 1.524(6) ?
C209 C210 . 1.541(5) ?
C209 H209 . 1.0000 ?
C210 H21A . 0.9800 ?
C210 H21B . 0.9800 ?
C210 H21C . 0.9800 ?
C211 H21D . 0.9800 ?
C211 H21E . 0.9800 ?
C211 H21F . 0.9800 ?
Br21 Cu21 . 2.4280(5) yes
Br22 Cu21 . 2.5321(6) yes
Br22 Cu21 2_756 2.5321(6) ?
Cu21 O202 . 1.8705(19) yes
Cu21 N201 . 1.974(3) yes
Cu21 N202 . 2.362(3) yes
O202 Cu21 2_756 1.8705(19) ?
O202 H202 . 0.84(2) ?
Cu21 Cu21 2_756 3.2415(8) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N101 C101 C102 O101 . . 20.7(3)
C109 C101 C102 O101 . . 144.4(3)
N101 C103 C104 N102 . . -8.1(5)
O101 C103 C104 N102 . . 174.5(3)
N101 C103 C104 C105 . . 170.1(4)
O101 C103 C104 C105 . . -7.3(5)
N102 C104 C105 C106 . . 1.4(6)
C103 C104 C105 C106 . . -176.7(4)
C104 C105 C106 C107 . . -2.0(6)
C105 C106 C107 C108 . . -0.1(6)
C106 C107 C108 N102 . . 3.4(6)
C106 C107 C108 Cl15 . . -178.0(4)
C106 C107 C108 Br15 . . -176.4(5)
N101 C101 C109 C111 . . 166.2(3)
C102 C101 C109 C111 . . 50.2(4)
N101 C101 C109 C110 . . -71.6(4)
C102 C101 C109 C110 . . 172.4(3)
Cu11 Br12 Cu11 O102 2_757 . 0.0
Cu11 Br12 Cu11 N101 2_757 . -179.35(10)
Cu11 Br12 Cu11 N102 2_757 . -101.85(9)
Cu11 Br12 Cu11 Br11 2_757 . 71.98(6)
O101 C103 N101 C101 . . 4.5(4)
C104 C103 N101 C101 . . -172.8(3)
O101 C103 N101 Cu11 . . 176.6(2)
C104 C103 N101 Cu11 . . -0.8(5)
C109 C101 N101 C103 . . -139.6(3)
C102 C101 N101 C103 . . -15.7(4)
C109 C101 N101 Cu11 . . 50.1(4)
C102 C101 N101 Cu11 . . 174.0(3)
N102 Cu11 N101 C103 . . 5.2(3)
Br11 Cu11 N101 C103 . . -96.9(3)
Br12 Cu11 N101 C103 . . 102.0(3)
N102 Cu11 N101 C101 . . 174.7(3)
Br11 Cu11 N101 C101 . . 72.6(3)
Br12 Cu11 N101 C101 . . -88.5(3)
C107 C108 N102 C104 . . -4.0(6)
Cl15 C108 N102 C104 . . 177.3(4)
Br15 C108 N102 C104 . . 175.7(4)
C107 C108 N102 Cu11 . . 161.2(3)
Cl15 C108 N102 Cu11 . . -17.5(5)
Br15 C108 N102 Cu11 . . -19.1(6)
C105 C104 N102 C108 . . 1.6(5)
C103 C104 N102 C108 . . 179.8(3)
C105 C104 N102 Cu11 . . -167.5(3)
C103 C104 N102 Cu11 . . 10.7(3)
O102 Cu11 N102 C108 . . 11.1(4)
N101 Cu11 N102 C108 . . -175.1(4)
Br11 Cu11 N102 C108 . . -85.1(4)
Br12 Cu11 N102 C108 . . 92.7(4)
O102 Cu11 N102 C104 . . 177.2(2)
N101 Cu11 N102 C104 . . -9.0(2)
Br11 Cu11 N102 C104 . . 81.0(2)
Br12 Cu11 N102 C104 . . -101.1(2)
N101 C103 O101 C102 . . 9.7(4)
C104 C103 O101 C102 . . -172.8(3)
C101 C102 O101 C103 . . -18.8(4)
N102 Cu11 O102 Cu11 . 2_757 95.49(8)
Br11 Cu11 O102 Cu11 . 2_757 -160.99(2)
Br12 Cu11 O102 Cu11 . 2_757 0.0
N201 C201 C202 O201 . . 11.8(3)
C209 C201 C202 O201 . . 136.9(3)
N201 C203 C204 N202 . . 9.8(5)
O201 C203 C204 N202 . . -165.2(3)
N201 C203 C204 C205 . . -174.0(3)
O201 C203 C204 C205 . . 11.0(5)
N202 C204 C205 C206 . . -1.6(5)
C203 C204 C205 C206 . . -177.4(3)
C204 C205 C206 C207 . . 2.7(5)
C205 C206 C207 C208 . . -1.3(6)
C206 C207 C208 N202 . . -1.3(6)
C206 C207 C208 Cl25 . . 174.7(5)
C206 C207 C208 Br25 . . 177.9(5)
N201 C201 C209 C211 . . -62.8(4)
C202 C201 C209 C211 . . -179.6(3)
N201 C201 C209 C210 . . 175.1(3)
C202 C201 C209 C210 . . 58.4(4)
Cu21 Br22 Cu21 O202 2_756 . 0.0
Cu21 Br22 Cu21 N201 2_756 . 177.65(9)
Cu21 Br22 Cu21 N202 2_756 . 101.06(7)
Cu21 Br22 Cu21 Br21 2_756 . -72.21(5)
O201 C203 N201 C201 . . 5.6(4)
C204 C203 N201 C201 . . -169.4(3)
O201 C203 N201 Cu21 . . -179.9(2)
C204 C203 N201 Cu21 . . 5.1(4)
C209 C201 N201 C203 . . -134.4(3)
C202 C201 N201 C203 . . -10.6(4)
C209 C201 N201 Cu21 . . 52.3(4)
C202 C201 N201 Cu21 . . 176.1(3)
N202 Cu21 N201 C203 . . -10.5(3)
Br21 Cu21 N201 C203 . . 88.8(3)
Br22 Cu21 N201 C203 . . -111.8(3)
N202 Cu21 N201 C201 . . 162.3(3)
Br21 Cu21 N201 C201 . . -98.3(3)
Br22 Cu21 N201 C201 . . 61.0(3)
C207 C208 N202 C204 . . 2.4(5)
Cl25 C208 N202 C204 . . -173.7(5)
Br25 C208 N202 C204 . . -176.8(4)
C207 C208 N202 Cu21 . . -162.2(3)
Cl25 C208 N202 Cu21 . . 21.7(6)
Br25 C208 N202 Cu21 . . 18.6(6)
C205 C204 N202 C208 . . -0.9(5)
C203 C204 N202 C208 . . 175.3(3)
C205 C204 N202 Cu21 . . 167.7(3)
C203 C204 N202 Cu21 . . -16.1(3)
O202 Cu21 N202 C208 . . -7.7(3)
N201 Cu21 N202 C208 . . -179.5(3)
Br21 Cu21 N202 C208 . . 87.4(3)
Br22 Cu21 N202 C208 . . -90.0(3)
O202 Cu21 N202 C204 . . -173.2(2)
N201 Cu21 N202 C204 . . 14.9(2)
Br21 Cu21 N202 C204 . . -78.1(2)
Br22 Cu21 N202 C204 . . 104.4(2)
N201 C203 O201 C202 . . 2.8(4)
C204 C203 O201 C202 . . 178.0(3)
C201 C202 O201 C203 . . -9.4(4)
N202 Cu21 O202 Cu21 . 2_756 -99.70(8)
Br21 Cu21 O202 Cu21 . 2_756 159.13(2)
Br22 Cu21 O202 Cu21 . 2_756 0.0
