# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Susanta Kar'
_publ_contact_author_email       'SKKAR CU@YAHOO.CO.IN'

_publ_section_title              
;
Ferro- and anti-ferromagnetically
coupled tetracopper(II) 2?2 homoleptic rectangular
grids supported by both ?-O and ?-(N-N) bridges derived
from a new pyrazole based polydentate Schiff base ligand -
Magneto-structural correlations and DFT calculation
;
loop_
_publ_author_name
'Susanta Kar'
'Anil Kumar Barik'
'R. Butcher'
'M.El Fallah'
'Samik Gupta'
'Tarak Nath Mandal'
;
S.Roy
;
'Javier Tercero'

data_sksr27lt
_database_code_depnum_ccdc_archive 'CCDC 725144'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H64 Cu4 N24 O24'
_chemical_formula_weight         1615.39

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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'

_cell_length_a                   12.6200(4)
_cell_length_b                   16.838(2)
_cell_length_c                   14.9610(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.072(3)
_cell_angle_gamma                90.00
_cell_volume                     3166.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12370
_cell_measurement_theta_min      4.5765
_cell_measurement_theta_max      32.5192

_exptl_crystal_description       'square block'
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            27321
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.59
_diffrn_reflns_theta_max         32.59
_reflns_number_total             10289
_reflns_number_gt                6730
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10289
_refine_ls_number_parameters     479
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.313171(16) 0.452750(14) 0.126981(14) 0.01902(6) Uani 1 1 d . . .
Cu2 Cu 0.661996(19) 0.335024(14) 0.029479(14) 0.02219(6) Uani 1 1 d . . .
O1A O 0.45945(9) 0.49334(8) 0.17071(8) 0.0218(3) Uani 1 1 d . . .
O1B O 0.71607(10) 0.40588(8) -0.06250(8) 0.0236(3) Uani 1 1 d . . .
O11 O 1.02440(14) 0.21780(12) 0.09200(16) 0.0631(6) Uani 1 1 d . . .
O12 O 0.97046(13) 0.31137(13) 0.17587(12) 0.0522(5) Uani 1 1 d . . .
O13 O 0.86989(12) 0.26963(11) 0.06211(12) 0.0462(4) Uani 1 1 d . . .
O21 O 0.29073(18) 0.18219(11) 0.00033(13) 0.0625(6) Uani 1 1 d . . .
O22 O 0.37013(14) 0.09909(11) -0.08065(11) 0.0466(4) Uani 1 1 d . . .
O23 O 0.32303(14) 0.06425(11) 0.04921(12) 0.0479(4) Uani 1 1 d . . .
O1W O 0.34580(13) 0.35050(10) 0.22967(10) 0.0342(4) Uani 1 1 d D . .
H1W1 H 0.3107(19) 0.3102(12) 0.2217(16) 0.051 Uiso 1 1 d D . .
H1W2 H 0.344(2) 0.3602(15) 0.2813(11) 0.051 Uiso 1 1 d D . .
O2W O 0.92542(15) 0.18296(13) -0.10875(13) 0.0543(5) Uani 1 1 d D . .
H2W1 H 0.873(2) 0.2101(19) -0.1360(17) 0.082 Uiso 1 1 d D . .
H2W2 H 0.922(2) 0.196(2) -0.0556(12) 0.082 Uiso 1 1 d D . .
O3W O 0.23764(14) 0.21267(12) 0.18160(11) 0.0449(4) Uani 1 1 d D . .
H3W1 H 0.265(2) 0.204(2) 0.1370(14) 0.067 Uiso 1 1 d D . .
H3W2 H 0.1767(14) 0.2235(19) 0.1675(18) 0.067 Uiso 1 1 d D . .
O4W O 0.86339(15) 0.65658(12) -0.34366(15) 0.0565(5) Uani 1 1 d D . .
H4W1 H 0.831(2) 0.665(2) -0.3932(15) 0.085 Uiso 1 1 d D . .
H4W2 H 0.9269(14) 0.665(2) -0.354(2) 0.085 Uiso 1 1 d D . .
N1A N 0.19650(11) 0.40909(10) 0.03883(10) 0.0209(3) Uani 1 1 d . . .
N2A N 0.39826(11) 0.40346(9) 0.04090(9) 0.0170(3) Uani 1 1 d . . .
N3A N 0.50723(11) 0.40751(9) 0.05885(9) 0.0178(3) Uani 1 1 d . . .
N4A N 0.70565(11) 0.40505(10) 0.13382(9) 0.0194(3) Uani 1 1 d . . .
N5A N 0.80165(12) 0.41989(10) 0.17764(10) 0.0225(3) Uani 1 1 d . . .
H5AA H 0.8595 0.3923 0.1705 0.027 Uiso 1 1 calc R . .
N1B N 0.60534(12) 0.23623(10) 0.08460(10) 0.0208(3) Uani 1 1 d . . .
N2B N 0.67737(11) 0.26045(9) -0.06584(9) 0.0181(3) Uani 1 1 d . . .
N3B N 0.71928(12) 0.28748(10) -0.14239(9) 0.0206(3) Uani 1 1 d . . .
N4B N 0.77074(11) 0.48625(10) -0.20867(9) 0.0187(3) Uani 1 1 d . . .
N5B N 0.80719(11) 0.50831(10) -0.28693(10) 0.0215(3) Uani 1 1 d . . .
H5BA H 0.8126 0.5580 -0.3043 0.026 Uiso 1 1 calc R . .
N1 N 0.95527(14) 0.26599(13) 0.11059(13) 0.0374(5) Uani 1 1 d . . .
N2 N 0.32813(14) 0.11458(12) -0.01000(12) 0.0335(4) Uani 1 1 d . . .
C1A C 0.09143(15) 0.41844(13) 0.03980(14) 0.0283(4) Uani 1 1 d . . .
H1AA H 0.0646 0.4434 0.0901 0.034 Uiso 1 1 calc R . .
C2A C 0.02043(15) 0.39289(14) -0.03017(15) 0.0318(5) Uani 1 1 d . . .
H2AA H -0.0538 0.4009 -0.0283 0.038 Uiso 1 1 calc R . .
C3A C 0.05891(16) 0.35594(13) -0.10204(15) 0.0317(5) Uani 1 1 d . . .
H3AA H 0.0115 0.3379 -0.1507 0.038 Uiso 1 1 calc R . .
C4A C 0.16814(15) 0.34509(12) -0.10322(13) 0.0266(4) Uani 1 1 d . . .
H4AA H 0.1961 0.3191 -0.1524 0.032 Uiso 1 1 calc R . .
C5A C 0.23518(14) 0.37242(11) -0.03230(12) 0.0194(4) Uani 1 1 d . . .
C6A C 0.35247(14) 0.36682(11) -0.02743(11) 0.0180(3) Uani 1 1 d . . .
C7A C 0.40987(15) 0.32465(13) -0.09544(12) 0.0255(4) Uani 1 1 d . . .
H7AA H 0.4778 0.3513 -0.1019 0.038 Uiso 1 1 calc R . .
H7AB H 0.3666 0.3251 -0.1532 0.038 Uiso 1 1 calc R . .
H7AC H 0.4231 0.2696 -0.0763 0.038 Uiso 1 1 calc R . .
C8A C 0.52715(13) 0.45544(11) 0.12989(11) 0.0171(3) Uani 1 1 d . . .
C9A C 0.64050(13) 0.45997(11) 0.16301(11) 0.0177(3) Uani 1 1 d . . .
C10A C 0.69475(14) 0.50994(12) 0.22568(12) 0.0214(4) Uani 1 1 d . . .
H10A H 0.6668 0.5536 0.2563 0.026 Uiso 1 1 calc R . .
C11A C 0.79787(15) 0.48213(12) 0.23351(12) 0.0236(4) Uani 1 1 d . . .
C12A C 0.89334(17) 0.50785(14) 0.29272(16) 0.0371(5) Uani 1 1 d . . .
H12A H 0.9202 0.4630 0.3299 0.056 Uiso 1 1 calc R . .
H12B H 0.8736 0.5514 0.3315 0.056 Uiso 1 1 calc R . .
H12C H 0.9488 0.5260 0.2556 0.056 Uiso 1 1 calc R . .
C1B C 0.56645(15) 0.22727(13) 0.16428(12) 0.0270(4) Uani 1 1 d . . .
H1BA H 0.5599 0.2726 0.2012 0.032 Uiso 1 1 calc R . .
C2B C 0.53571(16) 0.15434(13) 0.19416(13) 0.0297(5) Uani 1 1 d . . .
H2BA H 0.5084 0.1499 0.2511 0.036 Uiso 1 1 calc R . .
C3B C 0.54417(15) 0.08812(13) 0.14250(13) 0.0267(4) Uani 1 1 d . . .
H3BA H 0.5249 0.0374 0.1637 0.032 Uiso 1 1 calc R . .
C4B C 0.58155(14) 0.09644(12) 0.05832(12) 0.0230(4) Uani 1 1 d . . .
H4BA H 0.5870 0.0518 0.0202 0.028 Uiso 1 1 calc R . .
C5B C 0.61062(13) 0.17122(11) 0.03151(11) 0.0184(4) Uani 1 1 d . . .
C6B C 0.65021(14) 0.18741(12) -0.05682(11) 0.0192(4) Uani 1 1 d . . .
C7B C 0.65523(18) 0.12459(12) -0.12617(12) 0.0288(4) Uani 1 1 d . . .
H7BA H 0.6912 0.1455 -0.1766 0.043 Uiso 1 1 calc R . .
H7BB H 0.5829 0.1080 -0.1474 0.043 Uiso 1 1 calc R . .
H7BC H 0.6949 0.0789 -0.1001 0.043 Uiso 1 1 calc R . .
C8B C 0.73480(13) 0.36465(11) -0.13206(11) 0.0179(3) Uani 1 1 d . . .
C9B C 0.77485(13) 0.40679(11) -0.20809(11) 0.0179(3) Uani 1 1 d . . .
C10B C 0.81514(14) 0.37864(12) -0.28612(11) 0.0214(4) Uani 1 1 d . . .
H10B H 0.8267 0.3249 -0.3018 0.026 Uiso 1 1 calc R . .
C11B C 0.83445(13) 0.44522(12) -0.33536(12) 0.0208(4) Uani 1 1 d . . .
C12B C 0.87444(16) 0.45498(14) -0.42602(12) 0.0295(5) Uani 1 1 d . . .
H12D H 0.9160 0.5041 -0.4272 0.044 Uiso 1 1 calc R . .
H12E H 0.8140 0.4576 -0.4718 0.044 Uiso 1 1 calc R . .
H12F H 0.9196 0.4096 -0.4384 0.044 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01869(10) 0.01861(12) 0.02020(11) -0.00465(9) 0.00423(8) 0.00070(9)
Cu2 0.03517(13) 0.01585(12) 0.01661(10) -0.00250(9) 0.00817(9) -0.00129(10)
O1A 0.0223(6) 0.0211(7) 0.0222(6) -0.0080(6) 0.0038(5) 0.0007(6)
O1B 0.0363(7) 0.0157(7) 0.0199(6) -0.0036(5) 0.0094(5) -0.0007(6)
O11 0.0383(9) 0.0460(12) 0.1059(16) -0.0181(12) 0.0113(10) 0.0105(9)
O12 0.0418(9) 0.0674(14) 0.0456(10) -0.0105(10) -0.0057(8) 0.0099(9)
O13 0.0332(8) 0.0527(12) 0.0517(10) 0.0044(9) -0.0024(7) -0.0016(8)
O21 0.1034(16) 0.0323(10) 0.0541(11) -0.0008(9) 0.0200(11) 0.0207(11)
O22 0.0545(10) 0.0519(12) 0.0329(8) -0.0032(8) 0.0015(7) 0.0161(9)
O23 0.0578(10) 0.0392(10) 0.0461(10) 0.0096(9) 0.0019(8) -0.0045(9)
O1W 0.0502(9) 0.0257(9) 0.0271(7) 0.0039(7) 0.0061(7) -0.0027(7)
O2W 0.0568(11) 0.0547(13) 0.0532(11) -0.0092(10) 0.0146(9) 0.0001(10)
O3W 0.0512(10) 0.0460(11) 0.0372(9) -0.0036(9) 0.0032(8) -0.0033(9)
O4W 0.0458(10) 0.0393(11) 0.0827(15) 0.0236(11) -0.0031(10) -0.0113(9)
N1A 0.0193(7) 0.0177(8) 0.0261(8) -0.0003(7) 0.0034(6) -0.0014(6)
N2A 0.0158(6) 0.0151(7) 0.0200(7) -0.0004(6) 0.0005(5) 0.0000(6)
N3A 0.0182(7) 0.0174(8) 0.0181(7) -0.0034(6) 0.0021(5) -0.0004(6)
N4A 0.0178(7) 0.0239(9) 0.0168(7) -0.0006(6) 0.0021(5) -0.0015(6)
N5A 0.0168(7) 0.0266(9) 0.0238(7) -0.0010(7) -0.0004(5) -0.0016(7)
N1B 0.0262(7) 0.0195(8) 0.0173(7) -0.0010(6) 0.0052(6) 0.0004(7)
N2B 0.0223(7) 0.0172(8) 0.0151(6) 0.0006(6) 0.0045(5) 0.0015(6)
N3B 0.0284(7) 0.0169(8) 0.0176(7) 0.0014(6) 0.0087(6) -0.0001(7)
N4B 0.0210(7) 0.0172(8) 0.0189(7) 0.0014(6) 0.0065(5) 0.0001(6)
N5B 0.0238(7) 0.0213(8) 0.0202(7) 0.0042(7) 0.0058(6) 0.0013(7)
N1 0.0275(9) 0.0404(12) 0.0451(11) 0.0043(10) 0.0078(8) -0.0024(9)
N2 0.0363(9) 0.0288(10) 0.0337(9) -0.0034(8) -0.0058(8) 0.0026(8)
C1A 0.0229(9) 0.0231(11) 0.0397(11) -0.0002(9) 0.0073(8) 0.0003(8)
C2A 0.0194(9) 0.0291(12) 0.0468(12) 0.0034(10) 0.0025(8) -0.0027(9)
C3A 0.0266(10) 0.0282(12) 0.0385(11) 0.0022(10) -0.0071(8) -0.0065(9)
C4A 0.0270(9) 0.0238(11) 0.0281(9) -0.0007(8) -0.0017(7) -0.0024(8)
C5A 0.0221(8) 0.0141(9) 0.0221(8) 0.0011(7) 0.0015(7) -0.0020(7)
C6A 0.0230(8) 0.0152(9) 0.0159(7) 0.0013(7) 0.0023(6) -0.0005(7)
C7A 0.0268(9) 0.0293(11) 0.0205(8) -0.0081(8) 0.0020(7) 0.0015(9)
C8A 0.0210(8) 0.0145(8) 0.0159(7) 0.0004(7) 0.0016(6) -0.0011(7)
C9A 0.0202(8) 0.0176(9) 0.0154(7) 0.0006(7) 0.0022(6) -0.0021(7)
C10A 0.0278(9) 0.0162(9) 0.0200(8) -0.0017(7) 0.0003(7) -0.0029(8)
C11A 0.0260(9) 0.0208(10) 0.0231(9) 0.0024(8) -0.0030(7) -0.0066(8)
C12A 0.0336(11) 0.0325(13) 0.0423(12) -0.0053(11) -0.0122(9) -0.0086(10)
C1B 0.0350(10) 0.0292(11) 0.0179(8) -0.0033(8) 0.0083(7) -0.0010(9)
C2B 0.0327(10) 0.0367(13) 0.0209(9) 0.0029(9) 0.0084(7) -0.0053(10)
C3B 0.0272(9) 0.0277(11) 0.0254(9) 0.0079(9) 0.0040(7) -0.0047(9)
C4B 0.0263(9) 0.0185(10) 0.0242(9) 0.0021(8) 0.0028(7) -0.0004(8)
C5B 0.0194(8) 0.0188(9) 0.0170(7) 0.0014(7) 0.0011(6) 0.0007(7)
C6B 0.0223(8) 0.0183(9) 0.0176(8) 0.0001(7) 0.0043(6) 0.0004(7)
C7B 0.0529(12) 0.0158(10) 0.0188(8) -0.0040(8) 0.0091(8) -0.0043(9)
C8B 0.0186(8) 0.0179(9) 0.0174(8) -0.0005(7) 0.0024(6) 0.0036(7)
C9B 0.0171(8) 0.0174(9) 0.0193(8) -0.0007(7) 0.0026(6) 0.0011(7)
C10B 0.0231(8) 0.0204(10) 0.0213(8) -0.0015(8) 0.0049(7) 0.0024(8)
C11B 0.0174(7) 0.0264(10) 0.0188(8) -0.0005(8) 0.0028(6) 0.0002(8)
C12B 0.0311(10) 0.0384(13) 0.0201(9) 0.0003(9) 0.0086(7) -0.0003(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2A 1.9353(14) . ?
Cu1 N4B 1.9746(15) 3_665 ?
Cu1 O1A 2.0223(12) . ?
Cu1 N1A 2.0259(15) . ?
Cu1 O1W 2.3200(16) . ?
Cu2 N2B 1.9228(15) . ?
Cu2 O1B 1.9871(13) . ?
Cu2 N4A 1.9947(15) . ?
Cu2 N1B 2.0157(16) . ?
Cu2 N3A 2.3768(14) . ?
O1A C8A 1.266(2) . ?
O1B C8B 1.290(2) . ?
O11 N1 1.241(2) . ?
O12 N1 1.241(3) . ?
O13 N1 1.246(2) . ?
O21 N2 1.247(3) . ?
O22 N2 1.251(2) . ?
O23 N2 1.232(2) . ?
O1W H1W1 0.814(16) . ?
O1W H1W2 0.793(15) . ?
O2W H2W1 0.878(17) . ?
O2W H2W2 0.833(17) . ?
O3W H3W1 0.793(16) . ?
O3W H3W2 0.800(16) . ?
O4W H4W1 0.827(17) . ?
O4W H4W2 0.843(17) . ?
N1A C1A 1.337(2) . ?
N1A C5A 1.358(2) . ?
N2A C6A 1.287(2) . ?
N2A N3A 1.3794(19) . ?
N3A C8A 1.341(2) . ?
N4A C9A 1.336(2) . ?
N4A N5A 1.349(2) . ?
N5A C11A 1.344(3) . ?
N5A H5AA 0.8800 . ?
N1B C1B 1.337(2) . ?
N1B C5B 1.358(2) . ?
N2B C6B 1.287(2) . ?
N2B N3B 1.3805(19) . ?
N3B C8B 1.321(2) . ?
N4B C9B 1.339(2) . ?
N4B N5B 1.3475(19) . ?
N4B Cu1 1.9746(15) 3_665 ?
N5B C11B 1.347(2) . ?
N5B H5BA 0.8800 . ?
C1A C2A 1.385(3) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.368(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.392(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.376(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.479(2) . ?
C6A C7A 1.481(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.474(2) . ?
C9A C10A 1.394(2) . ?
C10A C11A 1.378(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.495(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C1B C2B 1.374(3) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.366(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.390(2) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.381(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.479(2) . ?
C6B C7B 1.487(3) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.468(2) . ?
C9B C10B 1.397(2) . ?
C10B C11B 1.375(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.497(2) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

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
N2A Cu1 N4B 173.99(6) . 3_665 ?
N2A Cu1 O1A 79.39(5) . . ?
N4B Cu1 O1A 98.52(6) 3_665 . ?
N2A Cu1 N1A 79.94(6) . . ?
N4B Cu1 N1A 101.13(6) 3_665 . ?
O1A Cu1 N1A 157.42(6) . . ?
N2A Cu1 O1W 92.64(6) . . ?
N4B Cu1 O1W 92.85(6) 3_665 . ?
O1A Cu1 O1W 86.16(6) . . ?
N1A Cu1 O1W 103.77(6) . . ?
N2B Cu2 O1B 79.35(6) . . ?
N2B Cu2 N4A 158.05(6) . . ?
O1B Cu2 N4A 95.68(6) . . ?
N2B Cu2 N1B 80.04(6) . . ?
O1B Cu2 N1B 159.19(6) . . ?
N4A Cu2 N1B 104.54(6) . . ?
N2B Cu2 N3A 127.66(6) . . ?
O1B Cu2 N3A 99.08(5) . . ?
N4A Cu2 N3A 74.12(5) . . ?
N1B Cu2 N3A 91.21(6) . . ?
C8A O1A Cu1 108.02(11) . . ?
C8B O1B Cu2 109.52(11) . . ?
Cu1 O1W H1W1 117.4(19) . . ?
Cu1 O1W H1W2 118(2) . . ?
H1W1 O1W H1W2 104(2) . . ?
H2W1 O2W H2W2 101(2) . . ?
H3W1 O3W H3W2 108(2) . . ?
H4W1 O4W H4W2 102(2) . . ?
C1A N1A C5A 119.19(16) . . ?
C1A N1A Cu1 127.93(14) . . ?
C5A N1A Cu1 112.60(11) . . ?
C6A N2A N3A 123.26(14) . . ?
C6A N2A Cu1 119.86(12) . . ?
N3A N2A Cu1 116.84(10) . . ?
C8A N3A N2A 107.34(13) . . ?
C8A N3A Cu2 110.87(11) . . ?
N2A N3A Cu2 139.46(11) . . ?
C9A N4A N5A 105.38(14) . . ?
C9A N4A Cu2 121.97(11) . . ?
N5A N4A Cu2 131.60(12) . . ?
C11A N5A N4A 111.53(15) . . ?
C11A N5A H5AA 124.2 . . ?
N4A N5A H5AA 124.2 . . ?
C1B N1B C5B 118.13(17) . . ?
C1B N1B Cu2 129.00(14) . . ?
C5B N1B Cu2 112.87(11) . . ?
C6B N2B N3B 121.82(15) . . ?
C6B N2B Cu2 120.07(12) . . ?
N3B N2B Cu2 118.11(12) . . ?
C8B N3B N2B 106.92(14) . . ?
C9B N4B N5B 105.38(14) . . ?
C9B N4B Cu1 122.57(11) . 3_665 ?
N5B N4B Cu1 129.60(13) . 3_665 ?
C11B N5B N4B 111.89(16) . . ?
C11B N5B H5BA 124.1 . . ?
N4B N5B H5BA 124.1 . . ?
O11 N1 O12 121.07(19) . . ?
O11 N1 O13 119.4(2) . . ?
O12 N1 O13 119.5(2) . . ?
O23 N2 O21 119.6(2) . . ?
O23 N2 O22 121.1(2) . . ?
O21 N2 O22 119.2(2) . . ?
N1A C1A C2A 122.09(19) . . ?
N1A C1A H1AA 119.0 . . ?
C2A C1A H1AA 119.0 . . ?
C3A C2A C1A 118.99(18) . . ?
C3A C2A H2AA 120.5 . . ?
C1A C2A H2AA 120.5 . . ?
C2A C3A C4A 119.36(18) . . ?
C2A C3A H3AA 120.3 . . ?
C4A C3A H3AA 120.3 . . ?
C5A C4A C3A 119.22(19) . . ?
C5A C4A H4AA 120.4 . . ?
C3A C4A H4AA 120.4 . . ?
N1A C5A C4A 121.14(16) . . ?
N1A C5A C6A 114.71(15) . . ?
C4A C5A C6A 124.13(17) . . ?
N2A C6A C5A 112.70(15) . . ?
N2A C6A C7A 124.27(16) . . ?
C5A C6A C7A 123.02(15) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A N3A 126.78(15) . . ?
O1A C8A C9A 119.22(15) . . ?
N3A C8A C9A 113.96(15) . . ?
N4A C9A C10A 110.96(15) . . ?
N4A C9A C8A 117.48(15) . . ?
C10A C9A C8A 131.44(17) . . ?
C11A C10A C9A 104.83(17) . . ?
C11A C10A H10A 127.6 . . ?
C9A C10A H10A 127.6 . . ?
N5A C11A C10A 107.29(16) . . ?
N5A C11A C12A 121.55(18) . . ?
C10A C11A C12A 131.10(19) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1B C1B C2B 121.82(19) . . ?
N1B C1B H1BA 119.1 . . ?
C2B C1B H1BA 119.1 . . ?
C3B C2B C1B 120.44(18) . . ?
C3B C2B H2BA 119.8 . . ?
C1B C2B H2BA 119.8 . . ?
C2B C3B C4B 118.7(2) . . ?
C2B C3B H3BA 120.7 . . ?
C4B C3B H3BA 120.7 . . ?
C5B C4B C3B 118.37(19) . . ?
C5B C4B H4BA 120.8 . . ?
C3B C4B H4BA 120.8 . . ?
N1B C5B C4B 122.49(16) . . ?
N1B C5B C6B 114.34(16) . . ?
C4B C5B C6B 123.17(17) . . ?
N2B C6B C5B 112.58(16) . . ?
N2B C6B C7B 125.34(16) . . ?
C5B C6B C7B 122.07(17) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B N3B 126.00(16) . . ?
O1B C8B C9B 117.72(16) . . ?
N3B C8B C9B 116.27(15) . . ?
N4B C9B C10B 110.51(16) . . ?
N4B C9B C8B 118.19(15) . . ?
C10B C9B C8B 131.25(17) . . ?
C11B C10B C9B 105.42(17) . . ?
C11B C10B H10B 127.3 . . ?
C9B C10B H10B 127.3 . . ?
N5B C11B C10B 106.80(15) . . ?
N5B C11B C12B 121.53(19) . . ?
C10B C11B C12B 131.65(19) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

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
N2A Cu1 O1A C8A -10.78(12) . . . . ?
N4B Cu1 O1A C8A 174.94(12) 3_665 . . . ?
N1A Cu1 O1A C8A -34.8(2) . . . . ?
O1W Cu1 O1A C8A 82.63(12) . . . . ?
N2B Cu2 O1B C8B -2.10(11) . . . . ?
N4A Cu2 O1B C8B 156.29(11) . . . . ?
N1B Cu2 O1B C8B -10.2(2) . . . . ?
N3A Cu2 O1B C8B -128.94(11) . . . . ?
N2A Cu1 N1A C1A -175.84(18) . . . . ?
N4B Cu1 N1A C1A -1.86(18) 3_665 . . . ?
O1A Cu1 N1A C1A -151.90(16) . . . . ?
O1W Cu1 N1A C1A 93.90(17) . . . . ?
N2A Cu1 N1A C5A -1.97(12) . . . . ?
N4B Cu1 N1A C5A 172.01(12) 3_665 . . . ?
O1A Cu1 N1A C5A 22.0(2) . . . . ?
O1W Cu1 N1A C5A -92.23(13) . . . . ?
N4B Cu1 N2A C6A -101.7(6) 3_665 . . . ?
O1A Cu1 N2A C6A -171.85(15) . . . . ?
N1A Cu1 N2A C6A -0.97(14) . . . . ?
O1W Cu1 N2A C6A 102.56(14) . . . . ?
N4B Cu1 N2A N3A 80.6(6) 3_665 . . . ?
O1A Cu1 N2A N3A 10.45(12) . . . . ?
N1A Cu1 N2A N3A -178.67(13) . . . . ?
O1W Cu1 N2A N3A -75.14(12) . . . . ?
C6A N2A N3A C8A 174.77(17) . . . . ?
Cu1 N2A N3A C8A -7.61(18) . . . . ?
C6A N2A N3A Cu2 -25.3(3) . . . . ?
Cu1 N2A N3A Cu2 152.31(11) . . . . ?
N2B Cu2 N3A C8A -178.45(11) . . . . ?
O1B Cu2 N3A C8A -94.94(12) . . . . ?
N4A Cu2 N3A C8A -1.57(12) . . . . ?
N1B Cu2 N3A C8A 103.21(12) . . . . ?
N2B Cu2 N3A N2A 22.1(2) . . . . ?
O1B Cu2 N3A N2A 105.58(17) . . . . ?
N4A Cu2 N3A N2A -161.05(18) . . . . ?
N1B Cu2 N3A N2A -56.27(17) . . . . ?
N2B Cu2 N4A C9A 166.70(15) . . . . ?
O1B Cu2 N4A C9A 91.17(14) . . . . ?
N1B Cu2 N4A C9A -93.75(14) . . . . ?
N3A Cu2 N4A C9A -6.68(13) . . . . ?
N2B Cu2 N4A N5A 0.2(3) . . . . ?
O1B Cu2 N4A N5A -75.28(16) . . . . ?
N1B Cu2 N4A N5A 99.79(16) . . . . ?
N3A Cu2 N4A N5A -173.13(17) . . . . ?
C9A N4A N5A C11A 0.3(2) . . . . ?
Cu2 N4A N5A C11A 168.43(14) . . . . ?
N2B Cu2 N1B C1B -178.74(17) . . . . ?
O1B Cu2 N1B C1B -170.67(16) . . . . ?
N4A Cu2 N1B C1B 23.24(17) . . . . ?
N3A Cu2 N1B C1B -50.66(16) . . . . ?
N2B Cu2 N1B C5B 2.38(12) . . . . ?
O1B Cu2 N1B C5B 10.4(2) . . . . ?
N4A Cu2 N1B C5B -155.64(12) . . . . ?
N3A Cu2 N1B C5B 130.45(12) . . . . ?
O1B Cu2 N2B C6B -177.82(15) . . . . ?
N4A Cu2 N2B C6B 103.5(2) . . . . ?
N1B Cu2 N2B C6B -0.72(14) . . . . ?
N3A Cu2 N2B C6B -84.51(15) . . . . ?
O1B Cu2 N2B N3B 3.07(12) . . . . ?
N4A Cu2 N2B N3B -75.6(2) . . . . ?
N1B Cu2 N2B N3B -179.84(13) . . . . ?
N3A Cu2 N2B N3B 96.38(13) . . . . ?
C6B N2B N3B C8B 177.70(16) . . . . ?
Cu2 N2B N3B C8B -3.21(17) . . . . ?
C9B N4B N5B C11B -0.24(18) . . . . ?
Cu1 N4B N5B C11B -162.42(12) 3_665 . . . ?
C5A N1A C1A C2A -0.9(3) . . . . ?
Cu1 N1A C1A C2A 172.58(16) . . . . ?
N1A C1A C2A C3A 0.9(3) . . . . ?
C1A C2A C3A C4A -0.1(3) . . . . ?
C2A C3A C4A C5A -0.5(3) . . . . ?
C1A N1A C5A C4A 0.2(3) . . . . ?
Cu1 N1A C5A C4A -174.24(15) . . . . ?
C1A N1A C5A C6A 178.70(17) . . . . ?
Cu1 N1A C5A C6A 4.24(19) . . . . ?
C3A C4A C5A N1A 0.5(3) . . . . ?
C3A C4A C5A C6A -177.82(18) . . . . ?
N3A N2A C6A C5A -179.02(15) . . . . ?
Cu1 N2A C6A C5A 3.4(2) . . . . ?
N3A N2A C6A C7A -0.1(3) . . . . ?
Cu1 N2A C6A C7A -177.69(14) . . . . ?
N1A C5A C6A N2A -5.0(2) . . . . ?
C4A C5A C6A N2A 173.40(18) . . . . ?
N1A C5A C6A C7A 176.09(17) . . . . ?
C4A C5A C6A C7A -5.5(3) . . . . ?
Cu1 O1A C8A N3A 11.2(2) . . . . ?
Cu1 O1A C8A C9A -166.30(13) . . . . ?
N2A N3A C8A O1A -3.2(2) . . . . ?
Cu2 N3A C8A O1A -169.34(15) . . . . ?
N2A N3A C8A C9A 174.50(14) . . . . ?
Cu2 N3A C8A C9A 8.31(18) . . . . ?
N5A N4A C9A C10A -0.10(19) . . . . ?
Cu2 N4A C9A C10A -169.64(12) . . . . ?
N5A N4A C9A C8A -176.59(15) . . . . ?
Cu2 N4A C9A C8A 13.9(2) . . . . ?
O1A C8A C9A N4A 163.49(16) . . . . ?
N3A C8A C9A N4A -14.4(2) . . . . ?
O1A C8A C9A C10A -12.1(3) . . . . ?
N3A C8A C9A C10A 170.02(18) . . . . ?
N4A C9A C10A C11A -0.1(2) . . . . ?
C8A C9A C10A C11A 175.69(18) . . . . ?
N4A N5A C11A C10A -0.4(2) . . . . ?
N4A N5A C11A C12A 177.16(17) . . . . ?
C9A C10A C11A N5A 0.3(2) . . . . ?
C9A C10A C11A C12A -176.9(2) . . . . ?
C5B N1B C1B C2B 2.2(3) . . . . ?
Cu2 N1B C1B C2B -176.61(14) . . . . ?
N1B C1B C2B C3B 0.0(3) . . . . ?
C1B C2B C3B C4B -1.8(3) . . . . ?
C2B C3B C4B C5B 1.4(3) . . . . ?
C1B N1B C5B C4B -2.7(3) . . . . ?
Cu2 N1B C5B C4B 176.34(14) . . . . ?
C1B N1B C5B C6B 177.46(15) . . . . ?
Cu2 N1B C5B C6B -3.53(18) . . . . ?
C3B C4B C5B N1B 0.9(3) . . . . ?
C3B C4B C5B C6B -179.26(16) . . . . ?
N3B N2B C6B C5B 178.12(14) . . . . ?
Cu2 N2B C6B C5B -1.0(2) . . . . ?
N3B N2B C6B C7B -2.7(3) . . . . ?
Cu2 N2B C6B C7B 178.18(15) . . . . ?
N1B C5B C6B N2B 3.0(2) . . . . ?
C4B C5B C6B N2B -176.86(16) . . . . ?
N1B C5B C6B C7B -176.17(17) . . . . ?
C4B C5B C6B C7B 4.0(3) . . . . ?
Cu2 O1B C8B N3B 1.0(2) . . . . ?
Cu2 O1B C8B C9B 179.60(11) . . . . ?
N2B N3B C8B O1B 1.3(2) . . . . ?
N2B N3B C8B C9B -177.27(13) . . . . ?
N5B N4B C9B C10B 0.58(18) . . . . ?
Cu1 N4B C9B C10B 164.33(11) 3_665 . . . ?
N5B N4B C9B C8B -177.10(14) . . . . ?
Cu1 N4B C9B C8B -13.3(2) 3_665 . . . ?
O1B C8B C9B N4B -12.4(2) . . . . ?
N3B C8B C9B N4B 166.25(16) . . . . ?
O1B C8B C9B C10B 170.45(17) . . . . ?
N3B C8B C9B C10B -10.9(3) . . . . ?
N4B C9B C10B C11B -0.70(19) . . . . ?
C8B C9B C10B C11B 176.58(17) . . . . ?
N4B N5B C11B C10B -0.2(2) . . . . ?
N4B N5B C11B C12B 178.38(15) . . . . ?
C9B C10B C11B N5B 0.53(19) . . . . ?
C9B C10B C11B C12B -177.85(18) . . . . ?

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 H1W1 O3W 0.814(16) 1.952(16) 2.756(3) 170(2) .
O1W H1W2 O22 0.793(15) 2.173(16) 2.952(2) 167(2) 4_566
O2W H2W1 N3B 0.878(17) 2.33(2) 3.144(3) 155(3) .
O2W H2W2 O13 0.833(17) 2.29(2) 3.078(3) 158(3) .
O2W H2W2 O11 0.833(17) 2.49(2) 3.203(3) 145(3) .
O3W H3W1 O21 0.793(16) 2.129(18) 2.896(3) 163(3) .
O3W H3W2 O11 0.800(16) 2.14(2) 2.900(3) 158(3) 1_455
O4W H4W1 O21 0.827(17) 2.140(17) 2.942(3) 163(3) 2_654
O4W H4W1 N2 0.827(17) 2.52(2) 3.194(3) 139(3) 2_654
O4W H4W2 O2W 0.843(17) 2.013(18) 2.854(3) 174(3) 2_754
N5A H5AA O12 0.88 1.95 2.809(2) 164.7 .
N5A H5AA O13 0.88 2.64 3.224(3) 125.1 .
N5A H5AA N1 0.88 2.64 3.439(3) 151.1 .
N5B H5BA O4W 0.88 1.89 2.750(2) 164.3 .

_diffrn_measured_fraction_theta_max 0.892
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.077

# Attachment 'CIF-2.CIF'

data_matrixm
_database_code_depnum_ccdc_archive 'CCDC 725145'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C48 H48 Cl2 Cu4 N20 O12, 2(Cl O4)
;
_chemical_formula_sum            'C48 H48 Cl4 Cu4 N20 O20'
_chemical_formula_weight         1621.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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'

_cell_length_a                   12.5094(9)
_cell_length_b                   12.7620(9)
_cell_length_c                   23.3858(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.945(3)
_cell_angle_gamma                90.00
_cell_volume                     3638.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5474
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.97

_exptl_crystal_description       chunk
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22896
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.32
_reflns_number_total             8799
_reflns_number_gt                5699
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+1.3689P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8799
_refine_ls_number_parameters     475
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65190(4) 0.64183(4) 0.428262(18) 0.02350(13) Uani 1 1 d . . .
Cu2 Cu 0.46183(4) 0.31427(4) 0.42693(2) 0.02710(13) Uani 1 1 d . . .
Cl1 Cl 0.54787(9) 0.25881(8) 0.28722(4) 0.0436(3) Uani 1 1 d D . .
Cl2 Cl 0.90687(10) 0.20757(11) 0.67270(6) 0.0625(4) Uani 1 1 d D . .
O1A O 0.5981(2) 0.7235(2) 0.48841(11) 0.0270(6) Uani 1 1 d . . .
O1B O 0.6145(2) 0.3366(2) 0.47576(11) 0.0321(7) Uani 1 1 d . . .
O11 O 0.57324(19) 0.28210(19) 0.34893(8) 0.0394(7) Uani 1 1 d D . .
O12 O 0.5063(2) 0.15378(16) 0.27840(11) 0.0651(12) Uani 1 1 d D . .
O13 O 0.64510(18) 0.2685(2) 0.26489(10) 0.0562(10) Uani 1 1 d D . .
O14 O 0.4662(2) 0.3308(2) 0.25727(11) 0.0782(14) Uani 1 1 d D . .
O21A O 0.9301(4) 0.2884(3) 0.71640(18) 0.108(2) Uani 0.726(5) 1 d PDU A 1
O22A O 0.8981(4) 0.1086(2) 0.70036(19) 0.0787(18) Uani 0.726(5) 1 d PDU A 1
O23A O 0.8060(2) 0.2306(4) 0.63177(17) 0.089(2) Uani 0.726(5) 1 d PDU A 1
O24A O 0.9945(3) 0.2027(4) 0.64216(19) 0.091(2) Uani 0.726(5) 1 d PDU A 1
O21B O 0.8454(7) 0.1940(11) 0.7173(3) 0.091(3) Uani 0.274(5) 1 d PDU A 2
O22B O 0.9913(7) 0.1295(7) 0.6798(5) 0.089(4) Uani 0.274(5) 1 d PDU A 2
O23B O 0.9555(9) 0.3099(4) 0.6781(5) 0.111(5) Uani 0.274(5) 1 d PDU A 2
O24B O 0.8347(7) 0.1968(9) 0.6160(2) 0.059(4) Uani 0.274(5) 1 d PDU A 2
N1A N 0.6948(2) 0.6156(3) 0.35222(12) 0.0249(7) Uani 1 1 d . . .
N2A N 0.6915(3) 0.7824(3) 0.41081(13) 0.0251(7) Uani 1 1 d . . .
N3A N 0.6783(3) 0.8619(3) 0.44900(13) 0.0263(7) Uani 1 1 d . . .
N4A N 0.5549(3) 0.8392(3) 0.57174(14) 0.0322(8) Uani 1 1 d . . .
N5A N 0.5439(3) 0.9130(3) 0.61121(13) 0.0305(8) Uani 1 1 d . . .
H5AA H 0.5128 0.9016 0.6409 0.037 Uiso 1 1 calc R . .
N1B N 0.3120(3) 0.3477(3) 0.37764(13) 0.0286(7) Uani 1 1 d . . .
N2B N 0.4809(2) 0.4612(2) 0.41307(12) 0.0217(6) Uani 1 1 d . . .
N3B N 0.5812(2) 0.5047(2) 0.43868(12) 0.0222(6) Uani 1 1 d . . .
N4B N 0.7828(3) 0.5637(3) 0.49102(14) 0.0345(8) Uani 1 1 d . . .
N5B N 0.8843(3) 0.5769(4) 0.52417(15) 0.0478(11) Uani 1 1 d . . .
H5BA H 0.9228 0.6347 0.5250 0.057 Uiso 1 1 calc R . .
C1A C 0.7000(3) 0.5235(3) 0.32574(16) 0.0279(8) Uani 1 1 d . . .
H1AA H 0.6712 0.4630 0.3406 0.034 Uiso 1 1 calc R . .
C2A C 0.7465(3) 0.5132(4) 0.27688(16) 0.0321(9) Uani 1 1 d . . .
H2AA H 0.7498 0.4470 0.2588 0.039 Uiso 1 1 calc R . .
C3A C 0.7875(3) 0.6016(4) 0.25563(17) 0.0336(9) Uani 1 1 d . . .
H3AA H 0.8200 0.5970 0.2227 0.040 Uiso 1 1 calc R . .
C4A C 0.7811(3) 0.6964(3) 0.28249(16) 0.0297(9) Uani 1 1 d . . .
H4AA H 0.8083 0.7579 0.2678 0.036 Uiso 1 1 calc R . .
C5A C 0.7350(3) 0.7020(3) 0.33089(15) 0.0237(8) Uani 1 1 d . . .
C6A C 0.7268(3) 0.7997(3) 0.36349(16) 0.0276(8) Uani 1 1 d . . .
C7A C 0.7566(4) 0.9041(4) 0.34363(18) 0.0397(10) Uani 1 1 d . . .
H7AA H 0.7414 0.9582 0.3705 0.060 Uiso 1 1 calc R . .
H7AB H 0.7131 0.9180 0.3040 0.060 Uiso 1 1 calc R . .
H7AC H 0.8347 0.9050 0.3433 0.060 Uiso 1 1 calc R . .
C8A C 0.6280(3) 0.8208(3) 0.48743(16) 0.0257(8) Uani 1 1 d . . .
C9A C 0.6049(3) 0.8882(3) 0.53433(15) 0.0246(8) Uani 1 1 d . . .
C10A C 0.6258(3) 0.9921(3) 0.55074(16) 0.0273(8) Uani 1 1 d . . .
H10A H 0.6609 1.0430 0.5316 0.033 Uiso 1 1 calc R . .
C11A C 0.5856(3) 1.0061(3) 0.60026(16) 0.0264(8) Uani 1 1 d . . .
C12A C 0.5828(3) 1.0981(3) 0.63881(18) 0.0344(9) Uani 1 1 d . . .
H12A H 0.5548 1.0765 0.6729 0.052 Uiso 1 1 calc R . .
H12B H 0.5347 1.1521 0.6169 0.052 Uiso 1 1 calc R . .
H12C H 0.6570 1.1264 0.6520 0.052 Uiso 1 1 calc R . .
C1B C 0.2240(4) 0.2855(4) 0.36409(18) 0.0369(10) Uani 1 1 d . . .
H1BA H 0.2290 0.2160 0.3790 0.044 Uiso 1 1 calc R . .
C2B C 0.1263(4) 0.3190(4) 0.3292(2) 0.0449(12) Uani 1 1 d . . .
H2BA H 0.0648 0.2734 0.3207 0.054 Uiso 1 1 calc R . .
C3B C 0.1186(3) 0.4183(4) 0.30687(19) 0.0432(12) Uani 1 1 d . . .
H3BA H 0.0524 0.4414 0.2816 0.052 Uiso 1 1 calc R . .
C4B C 0.2083(3) 0.4855(4) 0.32137(18) 0.0365(10) Uani 1 1 d . . .
H4BA H 0.2043 0.5552 0.3068 0.044 Uiso 1 1 calc R . .
C5B C 0.3041(3) 0.4477(3) 0.35779(15) 0.0254(8) Uani 1 1 d . . .
C6B C 0.4033(3) 0.5143(3) 0.37868(15) 0.0239(8) Uani 1 1 d . . .
C7B C 0.4083(4) 0.6258(3) 0.3630(2) 0.0417(11) Uani 1 1 d . . .
H7BA H 0.4390 0.6666 0.3983 0.063 Uiso 1 1 calc R . .
H7BB H 0.3342 0.6511 0.3455 0.063 Uiso 1 1 calc R . .
H7BC H 0.4548 0.6338 0.3347 0.063 Uiso 1 1 calc R . .
C8B C 0.6433(3) 0.4298(3) 0.47068(15) 0.0264(8) Uani 1 1 d . . .
C9B C 0.7542(3) 0.4663(4) 0.50174(15) 0.0322(10) Uani 1 1 d . . .
C10B C 0.8373(4) 0.4168(5) 0.54227(19) 0.0518(15) Uani 1 1 d . . .
H10B H 0.8373 0.3476 0.5572 0.062 Uiso 1 1 calc R . .
C11B C 0.9201(4) 0.4909(5) 0.55600(19) 0.0556(16) Uani 1 1 d . . .
C12B C 1.0307(4) 0.4887(7) 0.5968(2) 0.089(3) Uani 1 1 d . . .
H12D H 1.0858 0.5145 0.5763 0.134 Uiso 1 1 calc R . .
H12E H 1.0487 0.4166 0.6100 0.134 Uiso 1 1 calc R . .
H12F H 1.0302 0.5334 0.6308 0.134 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0284(2) 0.0230(3) 0.0211(2) -0.00350(17) 0.00965(17) -0.00586(19)
Cu2 0.0425(3) 0.0146(3) 0.0273(2) -0.00041(18) 0.0145(2) -0.0029(2)
Cl1 0.0667(8) 0.0391(7) 0.0282(5) -0.0014(4) 0.0177(5) -0.0194(6)
Cl2 0.0450(8) 0.0562(10) 0.0842(10) 0.0183(7) 0.0101(7) 0.0121(6)
O1A 0.0367(15) 0.0204(15) 0.0291(13) -0.0012(11) 0.0180(11) -0.0030(11)
O1B 0.0457(17) 0.0249(17) 0.0287(14) 0.0061(11) 0.0146(12) 0.0073(12)
O11 0.054(2) 0.0376(19) 0.0306(15) -0.0046(13) 0.0181(14) -0.0087(15)
O12 0.115(3) 0.045(2) 0.047(2) -0.0147(16) 0.042(2) -0.039(2)
O13 0.083(3) 0.054(2) 0.0416(18) -0.0053(16) 0.0351(18) -0.0222(19)
O14 0.068(3) 0.084(3) 0.073(3) 0.038(2) -0.003(2) -0.010(2)
O21A 0.127(6) 0.103(6) 0.099(5) -0.007(4) 0.035(4) 0.039(4)
O22A 0.077(4) 0.072(4) 0.081(4) 0.030(3) 0.004(3) 0.005(3)
O23A 0.029(3) 0.108(6) 0.128(5) 0.068(4) 0.012(3) 0.023(3)
O24A 0.055(4) 0.093(5) 0.124(6) -0.012(4) 0.018(3) 0.010(3)
O21B 0.092(7) 0.101(7) 0.098(7) -0.008(6) 0.063(6) -0.012(6)
O22B 0.070(6) 0.092(7) 0.094(7) 0.000(6) -0.004(6) 0.032(6)
O23B 0.118(10) 0.089(9) 0.124(10) 0.009(9) 0.022(9) 0.001(8)
O24B 0.016(5) 0.081(7) 0.080(6) 0.051(5) 0.008(5) 0.018(5)
N1A 0.0252(16) 0.0294(19) 0.0210(15) -0.0050(12) 0.0074(12) -0.0043(13)
N2A 0.0317(18) 0.0244(18) 0.0204(14) -0.0031(12) 0.0086(13) -0.0075(14)
N3A 0.0366(18) 0.0209(18) 0.0221(14) -0.0043(12) 0.0078(13) -0.0081(14)
N4A 0.055(2) 0.0163(18) 0.0313(17) -0.0040(13) 0.0214(16) -0.0026(15)
N5A 0.052(2) 0.0183(18) 0.0262(16) -0.0016(13) 0.0208(15) 0.0026(15)
N1B 0.0365(19) 0.029(2) 0.0231(15) -0.0080(13) 0.0130(13) -0.0100(15)
N2B 0.0281(16) 0.0183(16) 0.0213(14) -0.0031(12) 0.0107(12) -0.0042(13)
N3B 0.0274(16) 0.0168(17) 0.0229(15) 0.0002(12) 0.0066(12) -0.0016(12)
N4B 0.0260(18) 0.047(2) 0.0291(17) -0.0139(16) 0.0028(14) 0.0021(16)
N5B 0.0250(19) 0.083(3) 0.033(2) -0.023(2) 0.0007(15) 0.002(2)
C1A 0.026(2) 0.032(2) 0.0251(18) -0.0032(16) 0.0059(15) -0.0101(17)
C2A 0.030(2) 0.044(3) 0.0239(18) -0.0104(17) 0.0098(16) -0.0044(18)
C3A 0.036(2) 0.041(3) 0.0252(19) 0.0007(17) 0.0110(17) -0.0006(19)
C4A 0.033(2) 0.034(2) 0.0241(18) -0.0047(16) 0.0102(15) -0.0089(18)
C5A 0.0210(18) 0.026(2) 0.0245(18) -0.0032(14) 0.0060(14) -0.0044(15)
C6A 0.026(2) 0.030(2) 0.0273(19) 0.0025(16) 0.0078(15) -0.0063(16)
C7A 0.058(3) 0.030(3) 0.038(2) 0.0023(18) 0.026(2) -0.004(2)
C8A 0.029(2) 0.024(2) 0.0250(18) -0.0003(15) 0.0075(15) -0.0052(16)
C9A 0.033(2) 0.022(2) 0.0197(17) 0.0023(14) 0.0070(14) -0.0037(16)
C10A 0.036(2) 0.017(2) 0.0273(19) 0.0030(14) 0.0032(16) -0.0037(16)
C11A 0.032(2) 0.020(2) 0.0260(18) 0.0021(14) 0.0030(15) 0.0044(16)
C12A 0.042(2) 0.024(2) 0.036(2) -0.0088(17) 0.0053(18) 0.0032(18)
C1B 0.046(3) 0.035(3) 0.034(2) -0.0130(18) 0.0186(19) -0.017(2)
C2B 0.041(3) 0.058(3) 0.040(2) -0.019(2) 0.018(2) -0.018(2)
C3B 0.026(2) 0.069(4) 0.035(2) -0.009(2) 0.0083(18) -0.004(2)
C4B 0.031(2) 0.043(3) 0.037(2) -0.0031(19) 0.0093(17) -0.0030(19)
C5B 0.028(2) 0.026(2) 0.0240(18) -0.0026(15) 0.0095(15) -0.0001(16)
C6B 0.0259(19) 0.025(2) 0.0233(17) 0.0007(14) 0.0103(14) -0.0004(15)
C7B 0.033(2) 0.029(3) 0.057(3) 0.015(2) -0.005(2) -0.0010(18)
C8B 0.036(2) 0.029(2) 0.0200(17) 0.0027(15) 0.0177(15) 0.0071(17)
C9B 0.032(2) 0.048(3) 0.0193(18) 0.0038(17) 0.0113(15) 0.0119(19)
C10B 0.042(3) 0.086(4) 0.032(2) 0.024(2) 0.018(2) 0.027(3)
C11B 0.029(2) 0.113(5) 0.026(2) 0.001(3) 0.0097(18) 0.022(3)
C12B 0.032(3) 0.199(9) 0.036(3) 0.010(4) 0.004(2) 0.031(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2A 1.930(3) . ?
Cu1 O1A 1.985(3) . ?
Cu1 N1A 1.998(3) . ?
Cu1 N3B 2.000(3) . ?
Cu1 N4B 2.180(3) . ?
Cu2 N2B 1.926(3) . ?
Cu2 N4A 1.971(3) 3_666 ?
Cu2 O1B 2.013(3) . ?
Cu2 N1B 2.014(3) . ?
Cu2 O1A 2.319(2) 3_666 ?
Cl1 O13 1.4325(16) . ?
Cl1 O14 1.4350(16) . ?
Cl1 O12 1.4357(16) . ?
Cl1 O11 1.4377(16) . ?
Cl2 O23A 1.4329(16) . ?
Cl2 O22B 1.4339(17) . ?
Cl2 O24B 1.4341(17) . ?
Cl2 O22A 1.4343(16) . ?
Cl2 O23B 1.4344(17) . ?
Cl2 O21A 1.4350(15) . ?
Cl2 O24A 1.4379(16) . ?
Cl2 O21B 1.439(2) . ?
O1A C8A 1.299(5) . ?
O1A Cu2 2.319(2) 3_666 ?
O1B C8B 1.256(5) . ?
N1A C1A 1.337(5) . ?
N1A C5A 1.353(5) . ?
N2A C6A 1.299(5) . ?
N2A N3A 1.385(4) . ?
N3A C8A 1.316(5) . ?
N4A C9A 1.338(5) . ?
N4A N5A 1.347(4) . ?
N4A Cu2 1.971(3) 3_666 ?
N5A C11A 1.345(5) . ?
N5A H5AA 0.8800 . ?
N1B C1B 1.337(5) . ?
N1B C5B 1.354(5) . ?
N2B C6B 1.303(5) . ?
N2B N3B 1.380(4) . ?
N3B C8B 1.348(5) . ?
N4B C9B 1.332(6) . ?
N4B N5B 1.342(5) . ?
N5B C11B 1.345(7) . ?
N5B H5BA 0.8800 . ?
C1A C2A 1.400(5) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.377(6) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.374(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.382(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.476(5) . ?
C6A C7A 1.486(6) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.472(5) . ?
C9A C10A 1.389(5) . ?
C10A C11A 1.374(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.486(5) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C1B C2B 1.377(7) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.365(7) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.393(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.391(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.493(5) . ?
C6B C7B 1.475(6) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.490(6) . ?
C9B C10B 1.392(6) . ?
C10B C11B 1.386(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.495(6) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

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
N2A Cu1 O1A 78.79(12) . . ?
N2A Cu1 N1A 80.48(13) . . ?
O1A Cu1 N1A 156.93(12) . . ?
N2A Cu1 N3B 168.81(13) . . ?
O1A Cu1 N3B 98.25(11) . . ?
N1A Cu1 N3B 100.15(13) . . ?
N2A Cu1 N4B 112.20(14) . . ?
O1A Cu1 N4B 94.92(12) . . ?
N1A Cu1 N4B 102.22(13) . . ?
N3B Cu1 N4B 78.70(13) . . ?
N2B Cu2 N4A 170.90(12) . 3_666 ?
N2B Cu2 O1B 79.66(12) . . ?
N4A Cu2 O1B 102.85(14) 3_666 . ?
N2B Cu2 N1B 80.31(13) . . ?
N4A Cu2 N1B 97.53(15) 3_666 . ?
O1B Cu2 N1B 159.61(13) . . ?
N2B Cu2 O1A 114.95(11) . 3_666 ?
N4A Cu2 O1A 73.98(11) 3_666 3_666 ?
O1B Cu2 O1A 89.55(10) . 3_666 ?
N1B Cu2 O1A 95.47(11) . 3_666 ?
O13 Cl1 O14 109.69(8) . . ?
O13 Cl1 O12 109.75(8) . . ?
O14 Cl1 O12 109.43(8) . . ?
O13 Cl1 O11 109.49(8) . . ?
O14 Cl1 O11 109.29(8) . . ?
O12 Cl1 O11 109.18(8) . . ?
O23A Cl2 O22B 137.3(5) . . ?
O23A Cl2 O24B 28.8(4) . . ?
O22B Cl2 O24B 109.61(11) . . ?
O23A Cl2 O22A 109.69(8) . . ?
O22B Cl2 O22A 57.6(5) . . ?
O24B Cl2 O22A 103.7(5) . . ?
O23A Cl2 O23B 99.5(5) . . ?
O22B Cl2 O23B 109.60(11) . . ?
O24B Cl2 O23B 109.61(11) . . ?
O22A Cl2 O23B 146.7(5) . . ?
O23A Cl2 O21A 109.64(8) . . ?
O22B Cl2 O21A 113.0(5) . . ?
O24B Cl2 O21A 135.4(5) . . ?
O22A Cl2 O21A 109.59(8) . . ?
O23B Cl2 O21A 43.0(5) . . ?
O23A Cl2 O24A 109.42(8) . . ?
O22B Cl2 O24A 53.4(5) . . ?
O24B Cl2 O24A 85.9(4) . . ?
O22A Cl2 O24A 109.28(8) . . ?
O23B Cl2 O24A 74.2(5) . . ?
O21A Cl2 O24A 109.21(8) . . ?
O23A Cl2 O21B 88.6(4) . . ?
O22B Cl2 O21B 109.35(11) . . ?
O24B Cl2 O21B 109.35(11) . . ?
O22A Cl2 O21B 57.3(5) . . ?
O23B Cl2 O21B 109.30(11) . . ?
O21A Cl2 O21B 68.0(5) . . ?
O24A Cl2 O21B 161.1(5) . . ?
C8A O1A Cu1 110.2(2) . . ?
C8A O1A Cu2 111.3(2) . 3_666 ?
Cu1 O1A Cu2 136.16(13) . 3_666 ?
C8B O1B Cu2 109.6(2) . . ?
C1A N1A C5A 119.0(3) . . ?
C1A N1A Cu1 127.6(3) . . ?
C5A N1A Cu1 112.8(2) . . ?
C6A N2A N3A 122.6(3) . . ?
C6A N2A Cu1 119.4(3) . . ?
N3A N2A Cu1 118.1(2) . . ?
C8A N3A N2A 107.1(3) . . ?
C9A N4A N5A 104.9(3) . . ?
C9A N4A Cu2 122.8(3) . 3_666 ?
N5A N4A Cu2 131.0(3) . 3_666 ?
C11A N5A N4A 112.5(3) . . ?
C11A N5A H5AA 123.7 . . ?
N4A N5A H5AA 123.7 . . ?
C1B N1B C5B 119.0(4) . . ?
C1B N1B Cu2 128.4(3) . . ?
C5B N1B Cu2 112.6(2) . . ?
C6B N2B N3B 122.5(3) . . ?
C6B N2B Cu2 120.5(3) . . ?
N3B N2B Cu2 117.0(2) . . ?
C8B N3B N2B 108.0(3) . . ?
C8B N3B Cu1 118.2(3) . . ?
N2B N3B Cu1 133.1(2) . . ?
C9B N4B N5B 105.5(4) . . ?
C9B N4B Cu1 111.1(3) . . ?
N5B N4B Cu1 143.4(3) . . ?
N4B N5B C11B 111.9(5) . . ?
N4B N5B H5BA 124.1 . . ?
C11B N5B H5BA 124.1 . . ?
N1A C1A C2A 122.2(4) . . ?
N1A C1A H1AA 118.9 . . ?
C2A C1A H1AA 118.9 . . ?
C3A C2A C1A 118.3(4) . . ?
C3A C2A H2AA 120.8 . . ?
C1A C2A H2AA 120.8 . . ?
C4A C3A C2A 119.4(4) . . ?
C4A C3A H3AA 120.3 . . ?
C2A C3A H3AA 120.3 . . ?
C3A C4A C5A 119.9(4) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
N1A C5A C4A 121.1(4) . . ?
N1A C5A C6A 115.0(3) . . ?
C4A C5A C6A 123.8(4) . . ?
N2A C6A C5A 111.9(3) . . ?
N2A C6A C7A 125.1(4) . . ?
C5A C6A C7A 123.0(3) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A N3A 125.2(3) . . ?
O1A C8A C9A 116.1(3) . . ?
N3A C8A C9A 118.7(4) . . ?
N4A C9A C10A 110.6(3) . . ?
N4A C9A C8A 114.4(3) . . ?
C10A C9A C8A 135.0(4) . . ?
C11A C10A C9A 105.9(3) . . ?
C11A C10A H10A 127.0 . . ?
C9A C10A H10A 127.0 . . ?
N5A C11A C10A 106.1(3) . . ?
N5A C11A C12A 121.3(3) . . ?
C10A C11A C12A 132.6(4) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1B C1B C2B 122.0(5) . . ?
N1B C1B H1BA 119.0 . . ?
C2B C1B H1BA 119.0 . . ?
C3B C2B C1B 119.5(4) . . ?
C3B C2B H2BA 120.3 . . ?
C1B C2B H2BA 120.3 . . ?
C2B C3B C4B 119.6(4) . . ?
C2B C3B H3BA 120.2 . . ?
C4B C3B H3BA 120.2 . . ?
C5B C4B C3B 118.2(5) . . ?
C5B C4B H4BA 120.9 . . ?
C3B C4B H4BA 120.9 . . ?
N1B C5B C4B 121.6(4) . . ?
N1B C5B C6B 115.6(3) . . ?
C4B C5B C6B 122.8(4) . . ?
N2B C6B C7B 126.1(4) . . ?
N2B C6B C5B 110.8(3) . . ?
C7B C6B C5B 123.0(3) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B N3B 125.6(4) . . ?
O1B C8B C9B 120.4(4) . . ?
N3B C8B C9B 114.0(4) . . ?
N4B C9B C10B 111.2(4) . . ?
N4B C9B C8B 117.4(3) . . ?
C10B C9B C8B 131.4(5) . . ?
C11B C10B C9B 104.6(5) . . ?
C11B C10B H10B 127.7 . . ?
C9B C10B H10B 127.7 . . ?
N5B C11B C10B 106.8(4) . . ?
N5B C11B C12B 121.0(6) . . ?
C10B C11B C12B 132.2(6) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

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
N2A Cu1 O1A C8A -6.6(2) . . . . ?
N1A Cu1 O1A C8A -33.0(4) . . . . ?
N3B Cu1 O1A C8A -175.6(2) . . . . ?
N4B Cu1 O1A C8A 105.1(3) . . . . ?
N2A Cu1 O1A Cu2 -166.9(2) . . . 3_666 ?
N1A Cu1 O1A Cu2 166.7(2) . . . 3_666 ?
N3B Cu1 O1A Cu2 24.1(2) . . . 3_666 ?
N4B Cu1 O1A Cu2 -55.2(2) . . . 3_666 ?
N2B Cu2 O1B C8B -2.0(2) . . . . ?
N4A Cu2 O1B C8B 169.1(2) 3_666 . . . ?
N1B Cu2 O1B C8B -12.9(5) . . . . ?
O1A Cu2 O1B C8B -117.5(2) 3_666 . . . ?
N2A Cu1 N1A C1A 175.9(3) . . . . ?
O1A Cu1 N1A C1A -157.9(3) . . . . ?
N3B Cu1 N1A C1A -15.5(3) . . . . ?
N4B Cu1 N1A C1A 65.0(3) . . . . ?
N2A Cu1 N1A C5A 4.5(3) . . . . ?
O1A Cu1 N1A C5A 30.7(4) . . . . ?
N3B Cu1 N1A C5A 173.1(2) . . . . ?
N4B Cu1 N1A C5A -106.4(3) . . . . ?
O1A Cu1 N2A C6A -170.8(3) . . . . ?
N1A Cu1 N2A C6A -1.0(3) . . . . ?
N3B Cu1 N2A C6A -95.2(7) . . . . ?
N4B Cu1 N2A C6A 98.4(3) . . . . ?
O1A Cu1 N2A N3A 7.6(2) . . . . ?
N1A Cu1 N2A N3A 177.4(3) . . . . ?
N3B Cu1 N2A N3A 83.2(7) . . . . ?
N4B Cu1 N2A N3A -83.2(3) . . . . ?
C6A N2A N3A C8A 171.7(4) . . . . ?
Cu1 N2A N3A C8A -6.7(4) . . . . ?
C9A N4A N5A C11A -0.5(5) . . . . ?
Cu2 N4A N5A C11A 166.1(3) 3_666 . . . ?
N2B Cu2 N1B C1B -174.7(3) . . . . ?
N4A Cu2 N1B C1B 14.3(3) 3_666 . . . ?
O1B Cu2 N1B C1B -163.8(3) . . . . ?
O1A Cu2 N1B C1B -60.3(3) 3_666 . . . ?
N2B Cu2 N1B C5B 4.1(2) . . . . ?
N4A Cu2 N1B C5B -167.0(2) 3_666 . . . ?
O1B Cu2 N1B C5B 14.9(5) . . . . ?
O1A Cu2 N1B C5B 118.5(2) 3_666 . . . ?
N4A Cu2 N2B C6B 72.4(10) 3_666 . . . ?
O1B Cu2 N2B C6B 179.3(3) . . . . ?
N1B Cu2 N2B C6B -4.5(3) . . . . ?
O1A Cu2 N2B C6B -96.1(3) 3_666 . . . ?
N4A Cu2 N2B N3B -104.5(9) 3_666 . . . ?
O1B Cu2 N2B N3B 2.4(2) . . . . ?
N1B Cu2 N2B N3B 178.6(2) . . . . ?
O1A Cu2 N2B N3B 87.0(2) 3_666 . . . ?
C6B N2B N3B C8B -179.1(3) . . . . ?
Cu2 N2B N3B C8B -2.2(3) . . . . ?
C6B N2B N3B Cu1 -8.7(5) . . . . ?
Cu2 N2B N3B Cu1 168.09(18) . . . . ?
N2A Cu1 N3B C8B -174.1(5) . . . . ?
O1A Cu1 N3B C8B -100.3(3) . . . . ?
N1A Cu1 N3B C8B 93.7(3) . . . . ?
N4B Cu1 N3B C8B -6.9(3) . . . . ?
N2A Cu1 N3B N2B 16.3(8) . . . . ?
O1A Cu1 N3B N2B 90.1(3) . . . . ?
N1A Cu1 N3B N2B -75.9(3) . . . . ?
N4B Cu1 N3B N2B -176.5(3) . . . . ?
N2A Cu1 N4B C9B -179.1(2) . . . . ?
O1A Cu1 N4B C9B 101.0(3) . . . . ?
N1A Cu1 N4B C9B -94.5(3) . . . . ?
N3B Cu1 N4B C9B 3.6(3) . . . . ?
N2A Cu1 N4B N5B 1.2(5) . . . . ?
O1A Cu1 N4B N5B -78.7(4) . . . . ?
N1A Cu1 N4B N5B 85.8(4) . . . . ?
N3B Cu1 N4B N5B -176.1(4) . . . . ?
C9B N4B N5B C11B -0.7(4) . . . . ?
Cu1 N4B N5B C11B 179.0(3) . . . . ?
C5A N1A C1A C2A 0.5(5) . . . . ?
Cu1 N1A C1A C2A -170.4(3) . . . . ?
N1A C1A C2A C3A -0.3(6) . . . . ?
C1A C2A C3A C4A -0.4(6) . . . . ?
C2A C3A C4A C5A 0.8(6) . . . . ?
C1A N1A C5A C4A 0.0(5) . . . . ?
Cu1 N1A C5A C4A 172.2(3) . . . . ?
C1A N1A C5A C6A -179.2(3) . . . . ?
Cu1 N1A C5A C6A -7.0(4) . . . . ?
C3A C4A C5A N1A -0.6(6) . . . . ?
C3A C4A C5A C6A 178.5(4) . . . . ?
N3A N2A C6A C5A 179.2(3) . . . . ?
Cu1 N2A C6A C5A -2.4(4) . . . . ?
N3A N2A C6A C7A -0.5(6) . . . . ?
Cu1 N2A C6A C7A 177.8(3) . . . . ?
N1A C5A C6A N2A 6.3(5) . . . . ?
C4A C5A C6A N2A -172.9(4) . . . . ?
N1A C5A C6A C7A -174.0(4) . . . . ?
C4A C5A C6A C7A 6.9(6) . . . . ?
Cu1 O1A C8A N3A 5.5(5) . . . . ?
Cu2 O1A C8A N3A 171.0(3) 3_666 . . . ?
Cu1 O1A C8A C9A -173.1(3) . . . . ?
Cu2 O1A C8A C9A -7.6(4) 3_666 . . . ?
N2A N3A C8A O1A 0.4(5) . . . . ?
N2A N3A C8A C9A 179.0(3) . . . . ?
N5A N4A C9A C10A 0.6(4) . . . . ?
Cu2 N4A C9A C10A -167.4(3) 3_666 . . . ?
N5A N4A C9A C8A 178.7(3) . . . . ?
Cu2 N4A C9A C8A 10.7(5) 3_666 . . . ?
O1A C8A C9A N4A -0.4(5) . . . . ?
N3A C8A C9A N4A -179.1(4) . . . . ?
O1A C8A C9A C10A 177.1(4) . . . . ?
N3A C8A C9A C10A -1.6(7) . . . . ?
N4A C9A C10A C11A -0.5(5) . . . . ?
C8A C9A C10A C11A -178.0(4) . . . . ?
N4A N5A C11A C10A 0.2(4) . . . . ?
N4A N5A C11A C12A -179.4(3) . . . . ?
C9A C10A C11A N5A 0.2(4) . . . . ?
C9A C10A C11A C12A 179.7(4) . . . . ?
C5B N1B C1B C2B 1.9(6) . . . . ?
Cu2 N1B C1B C2B -179.4(3) . . . . ?
N1B C1B C2B C3B 0.8(6) . . . . ?
C1B C2B C3B C4B -2.2(6) . . . . ?
C2B C3B C4B C5B 0.9(6) . . . . ?
C1B N1B C5B C4B -3.2(5) . . . . ?
Cu2 N1B C5B C4B 177.9(3) . . . . ?
C1B N1B C5B C6B 175.5(3) . . . . ?
Cu2 N1B C5B C6B -3.4(4) . . . . ?
C3B C4B C5B N1B 1.8(6) . . . . ?
C3B C4B C5B C6B -176.8(3) . . . . ?
N3B N2B C6B C7B -1.4(6) . . . . ?
Cu2 N2B C6B C7B -178.1(3) . . . . ?
N3B N2B C6B C5B -179.5(3) . . . . ?
Cu2 N2B C6B C5B 3.8(4) . . . . ?
N1B C5B C6B N2B 0.1(4) . . . . ?
C4B C5B C6B N2B 178.7(3) . . . . ?
N1B C5B C6B C7B -178.1(4) . . . . ?
C4B C5B C6B C7B 0.5(6) . . . . ?
Cu2 O1B C8B N3B 1.5(4) . . . . ?
Cu2 O1B C8B C9B -178.9(2) . . . . ?
N2B N3B C8B O1B 0.4(5) . . . . ?
Cu1 N3B C8B O1B -171.6(3) . . . . ?
N2B N3B C8B C9B -179.2(3) . . . . ?
Cu1 N3B C8B C9B 8.8(4) . . . . ?
N5B N4B C9B C10B 0.5(4) . . . . ?
Cu1 N4B C9B C10B -179.4(3) . . . . ?
N5B N4B C9B C8B 179.6(3) . . . . ?
Cu1 N4B C9B C8B -0.2(4) . . . . ?
O1B C8B C9B N4B 175.0(3) . . . . ?
N3B C8B C9B N4B -5.3(5) . . . . ?
O1B C8B C9B C10B -6.0(6) . . . . ?
N3B C8B C9B C10B 173.6(4) . . . . ?
N4B C9B C10B C11B 0.0(5) . . . . ?
C8B C9B C10B C11B -179.1(4) . . . . ?
N4B N5B C11B C10B 0.7(5) . . . . ?
N4B N5B C11B C12B -179.2(4) . . . . ?
C9B C10B C11B N5B -0.4(5) . . . . ?
C9B C10B C11B C12B 179.5(5) . . . . ?

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
C7A H7AB O14 0.98 2.62 3.355(5) 131.7 2_655
C12A H12C O23A 0.98 2.42 3.300(6) 149.1 1_565
C3B H3BA O22A 0.95 2.47 3.294(6) 145.1 4_465
C3B H3BA O22B 0.95 2.50 3.101(11) 121.2 4_465
C4B H4BA O21A 0.95 2.59 3.380(7) 141.0 3_666
C2A H2AA O21B 0.95 2.48 3.352(11) 153.3 4_565
C7A H7AC O24A 0.98 2.50 3.347(6) 144.7 3_766
C7A H7AC O22B 0.98 2.40 3.348(10) 163.2 3_766
C7B H7BB O23A 0.98 2.46 3.272(6) 139.9 3_666
C10B H10B O23A 0.95 2.39 3.248(7) 149.5 .
C10B H10B O24B 0.95 2.37 3.299(12) 165.9 .
C12B H12E O23B 0.98 2.57 3.242(11) 126.2 .
N5A H5AA O12 0.88 2.08 2.917(4) 158.9 3_666
N5A H5AA O11 0.88 2.61 3.135(4) 119.0 3_666

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.098

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 347.9 102.7
2 0.500 1.000 1.000 347.9 103.1
_platon_squeeze_details          
;
;