#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012654.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_7012654
loop_
_publ_author_name
'Vreshch, Volodimir D.'
'Chernega, Alexander N.'
'Howard, Judith A. K.'
'Sieler, Joachim'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 Two-step construction of molecular and polymeric mixed-metal Cu(Co)/Be
 complexes employing functionality of a pyridyl substituted
 acetylacetonateElectronic supplementary information (ESI) available:
 synthesis and crystallography. See
 http://www.rsc.org/suppdata/dt/b2/b212733d/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1707
_journal_paper_doi               10.1039/b212733d
_journal_year                    2003
_chemical_formula_sum            'C45.33 H45.33 Be2 Br2 Cl16 Cu2 N4 O8'
_chemical_formula_weight         1646.31
_chemical_name_systematic
;
Copper(I) Bromide Complex with Beryllium
3-(Pyridyl-4)-2,4-Pentanedionate, Solvate with Chloroform
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   21.0193(9)
_cell_length_b                   25.1798(11)
_cell_length_c                   21.7707(9)
_cell_measurement_temperature    153(2)
_cell_volume                     10114.7(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'SMART CCD Siemens'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            93413
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.498
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       prism
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_obs   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         23271
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.358
_refine_ls_restrained_S_obs      1.240
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_obs          0.0758
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1090P)²+22.6051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2942
_refine_ls_wR_factor_obs         0.2088
_reflns_number_observed          16408
_reflns_number_total             30833
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212733d.txt
_cod_data_source_block           d25
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+22.6051P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+22.6051P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10114.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.00018(3) 0.44472(2) 1.00923(3) 0.01911(14) Uani 1 d . .
Cu2 Cu 0.33271(3) 0.05511(2) 0.49790(3) 0.01914(14) Uani 1 d . .
Cu3 Cu 0.33995(4) -0.05295(2) 0.51257(3) 0.0219(2) Uani 1 d . .
Br1 Br 0.09809(3) 0.50245(2) 1.08957(3) 0.02095(12) Uani 1 d . .
Br2 Br 0.22781(3) -0.00419(2) 0.42340(3) 0.02277(13) Uani 1 d . .
Br3 Br 0.44571(3) 0.00696(2) 0.58514(3) 0.02003(12) Uani 1 d . .
Be1 Be -0.2266(4) 0.2180(3) 1.1758(4) 0.030(2) Uani 1 d . .
Be2 Be 0.1689(4) 0.2413(3) 0.7617(4) 0.030(2) Uani 1 d . .
Be3 Be 0.4920(4) 0.2427(3) 0.2322(4) 0.029(2) Uani 1 d . .
O1 O -0.2207(2) 0.2809(2) 1.1884(2) 0.0303(9) Uani 1 d . .
O2 O -0.2050(2) 0.2069(2) 1.1156(2) 0.0334(9) Uani 1 d . .
O3 O -0.3055(2) 0.1942(2) 1.1525(2) 0.0295(9) Uani 1 d . .
O4 O -0.1714(2) 0.1901(2) 1.2493(3) 0.0376(11) Uani 1 d . .
O5 O 0.2143(2) 0.2585(2) 0.8428(2) 0.0312(9) Uani 1 d . .
O6 O 0.0877(2) 0.2630(2) 0.7345(2) 0.0353(10) Uani 1 d . .
O7 O 0.1727(2) 0.1777(2) 0.7573(2) 0.0318(9) Uani 1 d . .
O8 O 0.2031(2) 0.2644(2) 0.7156(2) 0.0323(9) Uani 1 d . .
O9 O 0.4932(2) 0.1792(2) 0.2400(2) 0.0290(9) Uani 1 d . .
O10 O 0.4505(2) 0.2650(2) 0.2722(2) 0.0299(9) Uani 1 d . .
O11 O 0.4538(2) 0.2581(2) 0.1506(2) 0.0311(9) Uani 1 d . .
O12 O 0.5731(2) 0.2669(2) 0.2664(2) 0.0268(8) Uani 1 d . .
N1 N -0.0476(2) 0.4018(2) 1.0541(2) 0.0217(9) Uani 1 d . .
N2 N -0.3225(2) 0.0847(2) 1.4117(2) 0.0204(8) Uani 1 d . .
N3 N 0.0377(2) 0.3975(2) 0.9572(2) 0.0195(8) Uani 1 d . .
N4 N 0.3006(2) 0.0915(2) 0.5606(2) 0.0189(8) Uani 1 d . .
N5 N 0.3611(2) 0.0895(2) 0.4312(2) 0.0195(8) Uani 1 d . .
N6 N 0.6358(2) 0.4002(2) 0.0486(2) 0.0226(9) Uani 1 d . .
C1 C -0.1864(3) 0.3115(2) 1.1676(3) 0.0270(11) Uani 1 d . .
C2 C -0.1596(3) 0.2940(2) 1.1226(3) 0.0254(11) Uani 1 d . .
C3 C -0.1742(3) 0.2423(2) 1.0957(3) 0.0303(12) Uani 1 d . .
C4 C -0.1549(5) 0.2243(3) 1.0419(4) 0.044(2) Uani 1 d . .
H4A H -0.1685(5) 0.1878(3) 1.0302(4) 0.080 Uiso 1 d R .
H4B H -0.1805(5) 0.2458(3) 1.0009(4) 0.080 Uiso 1 d R .
H4C H -0.1037(5) 0.2280(3) 1.0591(4) 0.080 Uiso 1 d R .
C5 C -0.1773(4) 0.3674(3) 1.1922(4) 0.0378(14) Uani 1 d . .
H5A H -0.1983(4) 0.3718(3) 1.2225(4) 0.080 Uiso 1 d R .
H5B H -0.1266(4) 0.3759(3) 1.2173(4) 0.080 Uiso 1 d R .
H5C H -0.2010(4) 0.3907(3) 1.1527(4) 0.080 Uiso 1 d R .
C6 C -0.0123(3) 0.3642(2) 1.1019(3) 0.0303(12) Uani 1 d . .
H6A H 0.0392(3) 0.3616(2) 1.1205(3) 0.080 Uiso 1 d R .
C7 C -0.0458(3) 0.3290(2) 1.1264(3) 0.0321(13) Uani 1 d . .
H7A H -0.0178(3) 0.3032(2) 1.1615(3) 0.080 Uiso 1 d R .
C8 C -0.1209(3) 0.3317(2) 1.0996(3) 0.0239(11) Uani 1 d . .
C9 C -0.1564(3) 0.3710(2) 1.0513(3) 0.0272(11) Uani 1 d . .
H9A H -0.2078(3) 0.3751(2) 1.0324(3) 0.080 Uiso 1 d R .
C10 C -0.1190(3) 0.4049(2) 1.0296(3) 0.0279(12) Uani 1 d . .
H10A H -0.1456(3) 0.4318(2) 0.9956(3) 0.080 Uiso 1 d R .
C11 C -0.3213(3) 0.1688(2) 1.1947(3) 0.0235(10) Uani 1 d . .
C12 C -0.2687(3) 0.1563(2) 1.2633(3) 0.0254(11) Uani 1 d . .
C13 C -0.1949(3) 0.1680(2) 1.2883(3) 0.0308(13) Uani 1 d . .
C14 C -0.1380(3) 0.1551(3) 1.3608(4) 0.045(2) Uani 1 d . .
H14A H -0.0918(3) 0.1665(3) 1.3670(4) 0.080 Uiso 1 d R .
H14B H -0.1484(3) 0.1729(3) 1.3940(4) 0.080 Uiso 1 d R .
H14C H -0.1371(3) 0.1174(3) 1.3680(4) 0.080 Uiso 1 d R .
C15 C -0.3979(3) 0.1516(2) 1.1655(3) 0.0280(11) Uani 1 d . .
H15A H -0.4249(3) 0.1640(2) 1.1181(3) 0.080 Uiso 1 d R .
H15B H -0.4003(3) 0.1136(2) 1.1663(3) 0.080 Uiso 1 d R .
H15C H -0.4180(3) 0.1664(2) 1.1931(3) 0.080 Uiso 1 d R .
C16 C -0.2873(3) 0.0575(2) 1.3845(3) 0.0233(10) Uani 1 d . .
H16A H -0.2722(3) 0.0218(2) 1.4005(3) 0.080 Uiso 1 d R .
C17 C -0.2709(3) 0.0783(2) 1.3350(3) 0.0242(11) Uani 1 d . .
H17A H -0.2467(3) 0.0569(2) 1.3161(3) 0.080 Uiso 1 d R .
C18 C -0.2901(3) 0.1305(2) 1.3120(3) 0.0224(10) Uani 1 d . .
C19 C -0.3287(3) 0.1582(2) 1.3391(3) 0.0259(11) Uani 1 d . .
H19A H -0.3444(3) 0.1939(2) 1.3241(3) 0.080 Uiso 1 d R .
C20 C -0.3437(3) 0.1343(2) 1.3872(3) 0.0270(11) Uani 1 d . .
H20A H -0.3712(3) 0.1537(2) 1.4043(3) 0.080 Uiso 1 d R .
C21 C 0.1877(3) 0.2845(2) 0.8755(3) 0.0267(11) Uani 1 d . .
C22 C 0.1158(3) 0.3037(2) 0.8416(3) 0.0254(11) Uani 1 d . .
C23 C 0.0688(3) 0.2915(2) 0.7716(3) 0.0324(13) Uani 1 d . .
C24 C -0.0082(4) 0.3102(4) 0.7362(4) 0.050(2) Uani 1 d . .
H24A H -0.0315(4) 0.2982(4) 0.6885(4) 0.080 Uiso 1 d R .
H24B H -0.0330(4) 0.2957(4) 0.7597(4) 0.080 Uiso 1 d R .
H24C H -0.0098(4) 0.3483(4) 0.7372(4) 0.080 Uiso 1 d R .
C25 C 0.2377(3) 0.2939(3) 0.9512(3) 0.0349(13) Uani 1 d . .
H25A H 0.2837(3) 0.2779(3) 0.9637(3) 0.080 Uiso 1 d R .
H25B H 0.2439(3) 0.3314(3) 0.9600(3) 0.080 Uiso 1 d R .
H25C H 0.2177(3) 0.2784(3) 0.9786(3) 0.080 Uiso 1 d R .
C26 C 0.0444(3) 0.3445(2) 0.9644(3) 0.0246(11) Uani 1 d . .
H26A H 0.0311(3) 0.3278(2) 0.9963(3) 0.080 Uiso 1 d R .
C27 C 0.0695(3) 0.3127(2) 0.9286(3) 0.0269(11) Uani 1 d . .
H27A H 0.0732(3) 0.2750(2) 0.9356(3) 0.080 Uiso 1 d R .
C28 C 0.0888(3) 0.3361(2) 0.8824(3) 0.0248(11) Uani 1 d . .
C29 C 0.0828(3) 0.3910(2) 0.8747(3) 0.0259(11) Uani 1 d . .
H29A H 0.0963(3) 0.4084(2) 0.8435(3) 0.080 Uiso 1 d R .
C30 C 0.0569(3) 0.4205(2) 0.9127(3) 0.0251(11) Uani 1 d . .
H30A H 0.0526(3) 0.4583(2) 0.9063(3) 0.080 Uiso 1 d R .
C31 C 0.2014(3) 0.1531(2) 0.7248(3) 0.0235(10) Uani 1 d . .
C32 C 0.2269(3) 0.1796(2) 0.6842(3) 0.0241(11) Uani 1 d . .
C33 C 0.2251(3) 0.2358(2) 0.6806(3) 0.0286(12) Uani 1 d . .
C34 C 0.2488(4) 0.2666(2) 0.6362(4) 0.041(2) Uani 1 d . .
H34A H 0.2433(4) 0.3039(2) 0.6413(4) 0.080 Uiso 1 d R .
H34B H 0.2988(4) 0.2589(2) 0.6508(4) 0.080 Uiso 1 d R .
H34C H 0.2197(4) 0.2566(2) 0.5880(4) 0.080 Uiso 1 d R .
C35 C 0.2083(4) 0.0948(2) 0.7360(4) 0.0355(14) Uani 1 d . .
H35A H 0.1876(4) 0.0844(2) 0.7650(4) 0.080 Uiso 1 d R .
H35B H 0.1834(4) 0.0770(2) 0.6917(4) 0.080 Uiso 1 d R .
H35C H 0.2587(4) 0.0852(2) 0.7585(4) 0.080 Uiso 1 d R .
C36 C 0.2336(3) 0.0856(2) 0.5524(3) 0.0161(9) Uani 1 d . .
H36A H 0.2012(3) 0.0612(2) 0.5175(3) 0.080 Uiso 1 d R .
C37 C 0.2090(3) 0.1130(2) 0.5922(3) 0.0179(9) Uani 1 d . .
H37A H 0.1607(3) 0.1071(2) 0.5848(3) 0.080 Uiso 1 d R .
C38 C 0.2538(3) 0.1489(2) 0.6429(3) 0.0219(10) Uani 1 d . .
C39 C 0.3237(3) 0.1541(2) 0.6524(3) 0.0322(13) Uani 1 d . .
H39A H 0.3573(3) 0.1779(2) 0.6873(3) 0.080 Uiso 1 d R .
C40 C 0.3449(3) 0.1250(2) 0.6113(3) 0.0293(12) Uani 1 d . .
H40A H 0.3936(3) 0.1291(2) 0.6190(3) 0.080 Uiso 1 d R .
C41 C 0.4650(3) 0.1538(2) 0.2722(3) 0.0261(11) Uani 1 d . .
C42 C 0.4336(3) 0.1799(2) 0.3089(3) 0.0235(10) Uani 1 d . .
C43 C 0.4289(3) 0.2356(2) 0.3070(3) 0.0270(11) Uani 1 d . .
C44 C 0.3987(4) 0.2653(2) 0.3468(4) 0.0349(14) Uani 1 d . .
H44A H 0.4000(4) 0.3027(2) 0.3389(4) 0.080 Uiso 1 d R .
H44B H 0.3496(4) 0.2544(2) 0.3311(4) 0.080 Uiso 1 d R .
H44C H 0.4273(4) 0.2579(2) 0.3959(4) 0.080 Uiso 1 d R .
C45 C 0.4666(4) 0.0950(2) 0.2673(3) 0.0318(13) Uani 1 d . .
H45A H 0.4900(4) 0.0854(2) 0.2403(3) 0.080 Uiso 1 d R .
H45B H 0.4932(4) 0.0803(2) 0.3135(3) 0.080 Uiso 1 d R .
H45C H 0.4181(4) 0.0812(2) 0.2451(3) 0.080 Uiso 1 d R .
C46 C 0.3146(3) 0.1179(2) 0.3759(3) 0.0309(13) Uani 1 d . .
H46A H 0.2644(3) 0.1180(2) 0.3642(3) 0.080 Uiso 1 d R .
C47 C 0.3355(3) 0.1475(3) 0.3350(3) 0.0339(14) Uani 1 d . .
H47A H 0.3001(3) 0.1676(3) 0.2961(3) 0.080 Uiso 1 d R .
C48 C 0.4079(3) 0.1476(2) 0.3499(3) 0.0230(10) Uani 1 d . .
C49 C 0.4549(3) 0.1168(2) 0.4054(3) 0.0202(10) Uani 1 d . .
H49A H 0.5051(3) 0.1150(2) 0.4173(3) 0.080 Uiso 1 d R .
C50 C 0.4303(3) 0.0885(2) 0.4443(3) 0.0196(10) Uani 1 d . .
H50A H 0.4643(3) 0.0668(2) 0.4822(3) 0.080 Uiso 1 d R .
C51 C 0.4860(3) 0.2829(2) 0.1221(3) 0.0269(11) Uani 1 d . .
C52 C 0.5554(3) 0.3044(2) 0.1601(3) 0.0221(10) Uani 1 d . .
C53 C 0.5969(3) 0.2947(2) 0.2324(3) 0.0242(11) Uani 1 d . .
C54 C 0.6724(3) 0.3153(3) 0.2738(3) 0.0319(12) Uani 1 d . .
H54A H 0.6915(3) 0.3047(3) 0.3217(3) 0.080 Uiso 1 d R .
H54B H 0.7022(3) 0.3011(3) 0.2554(3) 0.080 Uiso 1 d R .
H54C H 0.6721(3) 0.3534(3) 0.2710(3) 0.080 Uiso 1 d R .
C55 C 0.4428(3) 0.2888(3) 0.0438(3) 0.0364(14) Uani 1 d . .
H55A H 0.3969(3) 0.2713(3) 0.0275(3) 0.080 Uiso 1 d R .
H55B H 0.4349(3) 0.3258(3) 0.0317(3) 0.080 Uiso 1 d R .
H55C H 0.4686(3) 0.2730(3) 0.0221(3) 0.080 Uiso 1 d R .
C56 C 0.6086(3) 0.4221(2) 0.0868(3) 0.0242(11) Uani 1 d . .
H56A H 0.6069(3) 0.4601(2) 0.0888(3) 0.080 Uiso 1 d R .
C57 C 0.5835(3) 0.3924(2) 0.1247(3) 0.0244(11) Uani 1 d . .
H57A H 0.5641(3) 0.4099(2) 0.1513(3) 0.080 Uiso 1 d R .
C58 C 0.5861(3) 0.3372(2) 0.1233(3) 0.0201(10) Uani 1 d . .
C59 C 0.6163(3) 0.3146(2) 0.0849(3) 0.0232(10) Uani 1 d . .
H59A H 0.6205(3) 0.2767(2) 0.0834(3) 0.080 Uiso 1 d R .
C60 C 0.6402(3) 0.3472(2) 0.0490(3) 0.0237(11) Uani 1 d . .
H60A H 0.6618(3) 0.3308(2) 0.0235(3) 0.080 Uiso 1 d R .
C1S C 0.3580(6) 0.8360(4) 0.0148(5) 0.068(2) Uani 1 d . .
Cl11 Cl 0.3185(2) 0.87545(12) 0.0519(2) 0.0874(8) Uani 1 d . .
Cl12 Cl 0.3769(2) 0.77287(13) 0.0539(2) 0.1071(11) Uani 1 d . .
Cl13 Cl 0.4397(2) 0.8653(2) 0.0258(2) 0.1054(11) Uani 1 d . .
C2S C 0.1788(7) 0.5785(4) 0.3387(6) 0.082(3) Uani 1 d . .
Cl21 Cl 0.1361(2) 0.55089(11) 0.2547(2) 0.0808(7) Uani 1 d . .
Cl22 Cl 0.1299(3) 0.5646(2) 0.3839(3) 0.128(2) Uani 1 d . .
Cl23 Cl 0.2675(3) 0.5566(2) 0.3838(2) 0.1260(13) Uani 1 d . .
C3S C 0.4827(7) 0.4596(5) 0.2744(7) 0.358(34) Uani 1 d D .
Cl31 Cl 0.5005(2) 0.38862(11) 0.27834(15) 0.0845(8) Uani 1 d D .
Cl32 Cl 0.5352(4) 0.4912(2) 0.3520(3) 0.162(2) Uani 1 d D .
Cl33 Cl 0.3921(4) 0.4674(3) 0.2575(4) 0.177(3) Uani 1 d D .
C4S C 0.1310(12) 0.1438(7) 0.8807(13) 0.136(7) Uani 1 d . .
Cl41 Cl 0.1443(4) 0.0751(2) 0.8766(3) 0.142(2) Uani 1 d . .
Cl42 Cl 0.1594(3) 0.1677(2) 0.9609(3) 0.135(2) Uani 1 d . .
Cl43 Cl 0.0371(3) 0.1621(2) 0.8272(3) 0.151(2) Uani 1 d . .
C5S C 0.3539(10) 0.1075(6) 0.9951(7) 0.225(14) Uiso 1 d D .
Cl51 Cl 0.4023(7) 0.1374(5) 1.0750(5) 0.107(5) Uani 0.45(2) d PD .
Cl52 Cl 0.3148(5) 0.1554(3) 0.9286(3) 0.063(3) Uani 0.45(2) d PD .
Cl53 Cl 0.4073(6) 0.0622(4) 0.9786(7) 0.146(7) Uani 0.45(2) d PD .
Cl54 Cl 0.3782(19) 0.1478(11) 1.0703(8) 0.223(13) Uani 0.55(2) d PD .
Cl55 Cl 0.3264(14) 0.1475(10) 0.9231(8) 0.215(11) Uani 0.55(2) d PD .
Cl56 Cl 0.2919(16) 0.0601(7) 0.9883(16) 0.360(24) Uani 0.55(2) d PD .
C7S C -0.0545(10) 0.1571(7) 0.9363(10) 0.222(31) Uani 0.58(2) d PD .
Cl71 Cl -0.1025(4) 0.1990(3) 0.8637(4) 0.115(3) Uani 0.58(2) d PD .
Cl72 Cl -0.1205(9) 0.1221(3) 0.9487(7) 0.197(8) Uani 0.58(2) d PD .
Cl73 Cl 0.0023(5) 0.1966(5) 1.0102(6) 0.152(5) Uani 0.58(2) d PD .
C9S C -0.0137(11) 0.1666(7) 0.9864(9) 0.143(4) Uiso 0.42(2) d PD .
Cl91 Cl 0.0380(8) 0.2092(6) 1.0560(9) 0.143(4) Uiso 0.42(2) d PD .
Cl92 Cl -0.0770(8) 0.2021(6) 0.9139(8) 0.143(4) Uiso 0.42(2) d PD .
Cl93 Cl -0.0538(7) 0.1187(5) 1.0143(8) 0.143(4) Uiso 0.42(2) d PD .
C6S C 0.7560(11) 0.5147(6) 0.3250(9) 0.158(8) Uiso 1 d D .
Cl61 Cl 0.7277(4) 0.5082(3) 0.2359(4) 0.174(2) Uiso 1 d D .
Cl62 Cl 0.7043(9) 0.4709(6) 0.3467(9) 0.295(6) Uiso 1 d D .
Cl63 Cl 0.7345(4) 0.5800(3) 0.3408(4) 0.181(2) Uiso 1 d D .
C8S C 0.0993(10) 0.4981(6) 0.7462(9) 0.153(7) Uiso 1 d D .
Cl81 Cl 0.0327(6) 0.5161(5) 0.7674(6) 0.232(4) Uiso 1 d D .
Cl82 Cl 0.0975(12) 0.4302(6) 0.7285(12) 0.346(8) Uiso 1 d D .
Cl83 Cl 0.1022(9) 0.5302(6) 0.6763(8) 0.286(5) Uiso 1 d 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'
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'
Be Be 0.0005 0.0002 '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'
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
N1 Cu1 N3 111.7(2) . . ?
N1 Cu1 Br1 114.59(13) . . ?
N3 Cu1 Br1 109.09(12) . . ?
N1 Cu1 Br1 107.49(13) . 3_567 ?
N3 Cu1 Br1 102.07(13) . 3_567 ?
Br1 Cu1 Br1 111.14(3) . 3_567 ?
N1 Cu1 Cu1 129.18(13) . 3_567 ?
N3 Cu1 Cu1 118.18(12) . 3_567 ?
Br1 Cu1 Cu1 57.08(2) . 3_567 ?
Br1 Cu1 Cu1 54.06(2) 3_567 3_567 ?
N5 Cu2 N4 127.3(2) . . ?
N5 Cu2 Br2 105.19(13) . . ?
N4 Cu2 Br2 103.52(12) . . ?
N5 Cu2 Br3 104.58(12) . . ?
N4 Cu2 Br3 102.05(13) . . ?
Br2 Cu2 Br3 114.73(3) . . ?
N5 Cu2 Cu3 119.55(12) . . ?
N4 Cu2 Cu3 113.13(12) . . ?
Br2 Cu2 Cu3 57.72(2) . . ?
Br3 Cu2 Cu3 57.02(2) . . ?
N6 Cu3 N2 120.7(2) 2_645 3_557 ?
N6 Cu3 Br3 109.76(13) 2_645 . ?
N2 Cu3 Br3 100.13(13) 3_557 . ?
N6 Cu3 Br2 102.31(13) 2_645 . ?
N2 Cu3 Br2 110.51(13) 3_557 . ?
Br3 Cu3 Br2 114.02(3) . . ?
N6 Cu3 Cu2 121.46(13) 2_645 . ?
N2 Cu3 Cu2 117.87(12) 3_557 . ?
Br3 Cu3 Cu2 57.37(2) . . ?
Br2 Cu3 Cu2 56.67(2) . . ?
Cu1 Br1 Cu1 68.86(3) . 3_567 ?
Cu2 Br2 Cu3 65.61(2) . . ?
Cu3 Br3 Cu2 65.61(2) . . ?
O3 Be1 O1 114.1(5) . . ?
O3 Be1 O2 109.4(6) . . ?
O1 Be1 O2 106.4(4) . . ?
O3 Be1 O4 107.1(4) . . ?
O1 Be1 O4 107.4(5) . . ?
O2 Be1 O4 112.4(5) . . ?
O8 Be2 O7 105.9(4) . . ?
O8 Be2 O6 111.3(6) . . ?
O7 Be2 O6 113.0(5) . . ?
O8 Be2 O5 112.4(5) . . ?
O7 Be2 O5 108.2(6) . . ?
O6 Be2 O5 106.1(4) . . ?
O10 Be3 O11 113.8(5) . . ?
O10 Be3 O9 106.0(4) . . ?
O11 Be3 O9 109.3(6) . . ?
O10 Be3 O12 110.3(6) . . ?
O11 Be3 O12 106.1(4) . . ?
O9 Be3 O12 111.5(5) . . ?
C1 O1 Be1 123.2(5) . . ?
C3 O2 Be1 122.5(5) . . ?
C11 O3 Be1 122.9(5) . . ?
C13 O4 Be1 121.1(5) . . ?
C21 O5 Be2 124.1(5) . . ?
C23 O6 Be2 123.7(5) . . ?
C31 O7 Be2 124.2(5) . . ?
C33 O8 Be2 124.5(4) . . ?
C41 O9 Be3 124.3(4) . . ?
C43 O10 Be3 123.8(4) . . ?
C51 O11 Be3 123.6(5) . . ?
C53 O12 Be3 123.8(5) . . ?
C10 N1 C6 116.8(4) . . ?
C10 N1 Cu1 120.0(4) . . ?
C6 N1 Cu1 122.5(3) . . ?
C16 N2 C20 116.7(4) . . ?
C16 N2 Cu3 121.0(3) . 3_557 ?
C20 N2 Cu3 122.3(3) . 3_557 ?
C26 N3 C30 117.4(4) . . ?
C26 N3 Cu1 124.0(3) . . ?
C30 N3 Cu1 118.5(3) . . ?
C36 N4 C40 116.6(4) . . ?
C36 N4 Cu2 122.1(3) . . ?
C40 N4 Cu2 121.2(3) . . ?
C46 N5 C50 116.8(4) . . ?
C46 N5 Cu2 122.6(3) . . ?
C50 N5 Cu2 120.3(3) . . ?
C56 N6 C60 117.1(4) . . ?
C56 N6 Cu3 119.3(3) . 2_655 ?
C60 N6 Cu3 123.3(4) . 2_655 ?
O1 C1 C2 122.4(5) . . ?
O1 C1 C5 116.2(5) . . ?
C2 C1 C5 121.4(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C8 119.9(5) . . ?
C1 C2 C8 119.9(5) . . ?
O2 C3 C2 123.1(5) . . ?
O2 C3 C4 115.2(5) . . ?
C2 C3 C4 121.8(5) . . ?
N1 C6 C7 123.8(5) . . ?
C6 C7 C8 119.3(5) . . ?
C9 C8 C7 116.3(5) . . ?
C9 C8 C2 122.3(5) . . ?
C7 C8 C2 121.4(5) . . ?
C8 C9 C10 121.0(5) . . ?
N1 C10 C9 122.7(5) . . ?
O3 C11 C12 122.0(5) . . ?
O3 C11 C15 115.9(5) . . ?
C12 C11 C15 122.0(4) . . ?
C11 C12 C13 121.7(5) . . ?
C11 C12 C18 120.2(5) . . ?
C13 C12 C18 118.0(5) . . ?
O4 C13 C12 122.1(5) . . ?
O4 C13 C14 115.1(5) . . ?
C12 C13 C14 122.8(5) . . ?
N2 C16 C17 123.2(5) . . ?
C16 C17 C18 120.0(5) . . ?
C19 C18 C17 116.4(5) . . ?
C19 C18 C12 121.3(5) . . ?
C17 C18 C12 122.2(5) . . ?
C20 C19 C18 119.7(5) . . ?
N2 C20 C19 123.8(5) . . ?
O5 C21 C22 121.9(5) . . ?
O5 C21 C25 115.7(5) . . ?
C22 C21 C25 122.4(5) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 C28 119.5(5) . . ?
C21 C22 C28 119.3(5) . . ?
O6 C23 C22 122.7(5) . . ?
O6 C23 C24 115.9(5) . . ?
C22 C23 C24 121.3(5) . . ?
N3 C26 C27 123.6(5) . . ?
C28 C27 C26 119.2(5) . . ?
C27 C28 C29 118.0(5) . . ?
C27 C28 C22 121.6(5) . . ?
C29 C28 C22 120.4(5) . . ?
C28 C29 C30 119.6(5) . . ?
N3 C30 C29 122.1(5) . . ?
O7 C31 C32 122.6(5) . . ?
O7 C31 C35 115.0(5) . . ?
C32 C31 C35 122.4(5) . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 C38 120.4(5) . . ?
C33 C32 C38 119.5(5) . . ?
O8 C33 C32 122.3(5) . . ?
O8 C33 C34 114.7(5) . . ?
C32 C33 C34 123.0(5) . . ?
N4 C36 C37 122.9(4) . . ?
C36 C37 C38 120.4(4) . . ?
C39 C38 C37 116.5(4) . . ?
C39 C38 C32 122.9(5) . . ?
C37 C38 C32 120.6(4) . . ?
C40 C39 C38 119.9(5) . . ?
N4 C40 C39 123.5(5) . . ?
O9 C41 C42 122.7(5) . . ?
O9 C41 C45 115.0(5) . . ?
C42 C41 C45 122.3(4) . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 C48 121.6(5) . . ?
C41 C42 C48 119.1(5) . . ?
O10 C43 C42 123.6(5) . . ?
O10 C43 C44 114.8(5) . . ?
C42 C43 C44 121.6(5) . . ?
N5 C46 C47 123.2(5) . . ?
C46 C47 C48 119.8(5) . . ?
C49 C48 C47 116.6(4) . . ?
C49 C48 C42 121.3(5) . . ?
C47 C48 C42 122.0(5) . . ?
C48 C49 C50 120.4(5) . . ?
N5 C50 C49 123.0(5) . . ?
O11 C51 C52 123.2(5) . . ?
O11 C51 C55 115.2(5) . . ?
C52 C51 C55 121.6(5) . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 C58 119.6(5) . . ?
C53 C52 C58 120.0(5) . . ?
O12 C53 C52 122.4(5) . . ?
O12 C53 C54 115.9(5) . . ?
C52 C53 C54 121.7(5) . . ?
N6 C56 C57 123.2(5) . . ?
C56 C57 C58 119.6(5) . . ?
C59 C58 C57 117.0(4) . . ?
C59 C58 C52 122.3(4) . . ?
C57 C58 C52 120.6(4) . . ?
C60 C59 C58 119.5(5) . . ?
N6 C60 C59 123.6(5) . . ?
Cl11 C1S Cl12 110.0(6) . . ?
Cl11 C1S Cl13 110.4(6) . . ?
Cl12 C1S Cl13 109.4(6) . . ?
Cl23 C2S Cl21 109.9(7) . . ?
Cl23 C2S Cl22 112.1(7) . . ?
Cl21 C2S Cl22 111.0(6) . . ?
Cl32 C3S Cl33 105.9(11) . . ?
Cl32 C3S Cl31 112.9(6) . . ?
Cl33 C3S Cl31 107.2(6) . . ?
Cl42 C4S Cl41 115.1(13) . . ?
Cl42 C4S Cl43 108.5(10) . . ?
Cl41 C4S Cl43 111.6(11) . . ?
Cl51 C5S Cl55 116.6(12) . . ?
Cl51 C5S Cl56 116.7(15) . . ?
Cl55 C5S Cl56 114.8(14) . . ?
Cl51 C5S Cl53 111.5(11) . . ?
Cl55 C5S Cl53 99.4(15) . . ?
Cl56 C5S Cl53 93.7(11) . . ?
Cl51 C5S Cl52 110.6(9) . . ?
Cl55 C5S Cl52 12.3(12) . . ?
Cl56 C5S Cl52 111.7(15) . . ?
Cl53 C5S Cl52 111.7(10) . . ?
Cl51 C5S Cl54 17.5(14) . . ?
Cl55 C5S Cl54 109.1(11) . . ?
Cl56 C5S Cl54 110.3(12) . . ?
Cl53 C5S Cl54 129.0(18) . . ?
Cl52 C5S Cl54 100.4(11) . . ?
Cl54 Cl51 C5S 88.4(20) . . ?
Cl51 Cl54 C5S 74.1(22) . . ?
C9S C7S Cl92 99.8(18) . . ?
C9S C7S Cl71 129.2(17) . . ?
Cl92 C7S Cl71 31.7(8) . . ?
C9S C7S Cl72 105.6(17) . . ?
Cl92 C7S Cl72 109.8(13) . . ?
Cl71 C7S Cl72 106.3(10) . . ?
C9S C7S Cl73 20.8(12) . . ?
Cl92 C7S Cl73 79.0(12) . . ?
Cl71 C7S Cl73 108.9(10) . . ?
Cl72 C7S Cl73 112.2(10) . . ?
C9S C7S Cl93 62.9(12) . . ?
Cl92 C7S Cl93 130.0(15) . . ?
Cl71 C7S Cl93 147.3(12) . . ?
Cl72 C7S Cl93 45.5(8) . . ?
Cl73 C7S Cl93 76.6(9) . . ?
Cl92 Cl71 C7S 42.4(11) . . ?
Cl93 Cl72 C7S 73.7(10) . . ?
Cl93 Cl72 Cl92 91.4(8) . . ?
C7S Cl72 Cl92 28.0(6) . . ?
C9S Cl73 Cl91 140.4(20) . . ?
C9S Cl73 C7S 24.7(13) . . ?
Cl91 Cl73 C7S 165.1(15) . . ?
C9S Cl73 Cl92 62.9(12) . . ?
Cl91 Cl73 Cl92 156.7(15) . . ?
C7S Cl73 Cl92 38.2(7) . . ?
C9S Cl73 Cl93 40.8(13) . . ?
Cl91 Cl73 Cl93 113.4(12) . . ?
C7S Cl73 Cl93 55.0(7) . . ?
Cl92 Cl73 Cl93 85.0(6) . . ?
Cl73 C9S C7S 134.5(23) . . ?
Cl73 C9S Cl93 119.8(19) . . ?
C7S C9S Cl93 84.9(14) . . ?
Cl73 C9S Cl92 90.3(16) . . ?
C7S C9S Cl92 44.2(12) . . ?
Cl93 C9S Cl92 112.5(11) . . ?
Cl73 C9S Cl91 20.7(10) . . ?
C7S C9S Cl91 155.2(18) . . ?
Cl93 C9S Cl91 109.1(10) . . ?
Cl92 C9S Cl91 111.0(11) . . ?
Cl73 Cl91 C9S 18.8(11) . . ?
Cl71 Cl92 C7S 105.9(16) . . ?
Cl71 Cl92 C9S 138.9(14) . . ?
C7S Cl92 C9S 36.0(10) . . ?
Cl71 Cl92 Cl73 159.1(14) . . ?
C7S Cl92 Cl73 62.8(10) . . ?
C9S Cl92 Cl73 26.8(7) . . ?
Cl71 Cl92 Cl72 101.2(11) . . ?
C7S Cl92 Cl72 42.3(9) . . ?
C9S Cl92 Cl72 62.6(7) . . ?
Cl73 Cl92 Cl72 82.2(6) . . ?
Cl72 Cl93 C9S 91.0(9) . . ?
Cl72 Cl93 C7S 60.8(7) . . ?
C9S Cl93 C7S 32.2(7) . . ?
Cl72 Cl93 Cl73 100.6(7) . . ?
C9S Cl93 Cl73 19.4(7) . . ?
C7S Cl93 Cl73 48.4(6) . . ?
Cl61 C6S Cl62 108.3(11) . . ?
Cl61 C6S Cl63 108.6(10) . . ?
Cl62 C6S Cl63 106.2(10) . . ?
Cl81 C8S Cl83 118.7(10) . . ?
Cl81 C8S Cl82 112.4(10) . . ?
Cl83 C8S Cl82 105.5(9) . . ?
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
Cu1 N1 2.018(4) . ?
Cu1 N3 2.042(4) . ?
Cu1 Br1 2.4413(8) . ?
Cu1 Br1 2.5312(8) 3_567 ?
Cu1 Cu1 2.8124(12) 3_567 ?
Cu2 N5 2.009(4) . ?
Cu2 N4 2.010(4) . ?
Cu2 Br2 2.5093(8) . ?
Cu2 Br3 2.5293(8) . ?
Cu2 Cu3 2.7353(9) . ?
Cu3 N6 2.017(4) 2_645 ?
Cu3 N2 2.019(4) 3_557 ?
Cu3 Br3 2.5195(8) . ?
Cu3 Br2 2.5393(8) . ?
Br1 Cu1 2.5312(8) 3_567 ?
Be1 O3 1.599(9) . ?
Be1 O1 1.603(9) . ?
Be1 O2 1.603(9) . ?
Be1 O4 1.619(9) . ?
Be2 O8 1.598(9) . ?
Be2 O7 1.608(8) . ?
Be2 O6 1.610(9) . ?
Be2 O5 1.615(9) . ?
Be3 O10 1.602(8) . ?
Be3 O11 1.607(9) . ?
Be3 O9 1.609(8) . ?
Be3 O12 1.615(9) . ?
O1 C1 1.277(6) . ?
O2 C3 1.292(6) . ?
O3 C11 1.287(6) . ?
O4 C13 1.296(7) . ?
O5 C21 1.276(6) . ?
O6 C23 1.280(7) . ?
O7 C31 1.286(6) . ?
O8 C33 1.284(6) . ?
O9 C41 1.284(6) . ?
O10 C43 1.286(6) . ?
O11 C51 1.279(6) . ?
O12 C53 1.283(6) . ?
N1 C10 1.332(7) . ?
N1 C6 1.338(7) . ?
N2 C16 1.337(7) . ?
N2 C20 1.347(7) . ?
N2 Cu3 2.019(4) 3_557 ?
N3 C26 1.344(7) . ?
N3 C30 1.346(7) . ?
N4 C36 1.341(6) . ?
N4 C40 1.346(7) . ?
N5 C46 1.338(7) . ?
N5 C50 1.342(6) . ?
N6 C56 1.334(7) . ?
N6 C60 1.339(7) . ?
N6 Cu3 2.017(4) 2_655 ?
C1 C2 1.414(8) . ?
C1 C5 1.485(9) . ?
C2 C3 1.400(8) . ?
C2 C8 1.485(7) . ?
C3 C4 1.484(9) . ?
C6 C7 1.386(7) . ?
C7 C8 1.398(8) . ?
C8 C9 1.375(8) . ?
C9 C10 1.389(7) . ?
C11 C12 1.404(8) . ?
C11 C15 1.484(8) . ?
C12 C13 1.406(8) . ?
C12 C18 1.486(7) . ?
C13 C14 1.489(9) . ?
C16 C17 1.381(7) . ?
C17 C18 1.397(7) . ?
C18 C19 1.396(8) . ?
C19 C20 1.370(8) . ?
C21 C22 1.412(8) . ?
C21 C25 1.488(9) . ?
C22 C23 1.396(8) . ?
C22 C28 1.504(7) . ?
C23 C24 1.496(9) . ?
C26 C27 1.386(7) . ?
C27 C28 1.382(8) . ?
C28 C29 1.391(8) . ?
C29 C30 1.401(7) . ?
C31 C32 1.402(8) . ?
C31 C35 1.485(8) . ?
C32 C33 1.417(8) . ?
C32 C38 1.488(6) . ?
C33 C34 1.499(9) . ?
C36 C37 1.388(6) . ?
C37 C38 1.388(7) . ?
C38 C39 1.388(8) . ?
C39 C40 1.385(7) . ?
C41 C42 1.417(8) . ?
C41 C45 1.488(8) . ?
C42 C43 1.406(8) . ?
C42 C48 1.488(7) . ?
C43 C44 1.498(8) . ?
C46 C47 1.384(7) . ?
C47 C48 1.396(8) . ?
C48 C49 1.376(7) . ?
C49 C50 1.383(7) . ?
C51 C52 1.396(8) . ?
C51 C55 1.508(9) . ?
C52 C53 1.408(8) . ?
C52 C58 1.493(6) . ?
C53 C54 1.494(9) . ?
C56 C57 1.390(7) . ?
C57 C58 1.393(7) . ?
C58 C59 1.391(7) . ?
C59 C60 1.383(7) . ?
C1S Cl11 1.724(12) . ?
C1S Cl12 1.756(11) . ?
C1S Cl13 1.777(12) . ?
C2S Cl23 1.73(2) . ?
C2S Cl21 1.750(12) . ?
C2S Cl22 1.766(13) . ?
C3S Cl32 1.710(14) . ?
C3S Cl33 1.77(2) . ?
C3S Cl31 1.818(13) . ?
C4S Cl42 1.66(2) . ?
C4S Cl41 1.76(2) . ?
C4S Cl43 1.81(3) . ?
C5S Cl51 1.71(2) . ?
C5S Cl55 1.71(2) . ?
C5S Cl56 1.72(2) . ?
C5S Cl53 1.75(2) . ?
C5S Cl52 1.76(2) . ?
C5S Cl54 1.78(2) . ?
Cl51 Cl54 0.54(4) . ?
C7S C9S 1.04(2) . ?
C7S Cl92 1.24(2) . ?
C7S Cl71 1.76(2) . ?
C7S Cl72 1.77(2) . ?
C7S Cl73 1.78(2) . ?
C7S Cl93 1.95(2) . ?
Cl71 Cl92 0.962(14) . ?
Cl72 Cl93 1.45(2) . ?
Cl72 Cl92 2.48(2) . ?
Cl73 C9S 0.89(2) . ?
Cl73 Cl91 0.971(14) . ?
Cl73 Cl92 1.96(2) . ?
Cl73 Cl93 2.31(2) . ?
C9S Cl93 1.740(10) . ?
C9S Cl92 1.746(10) . ?
C9S Cl91 1.747(10) . ?
C6S Cl61 1.74(2) . ?
C6S Cl62 1.77(2) . ?
C6S Cl63 1.78(2) . ?
C8S Cl81 1.733(9) . ?
C8S Cl83 1.748(9) . ?
C8S Cl82 1.749(10) . ?
