# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Peng Cheng'
_publ_contact_author_email       PCHENG@NANKAI.EDU.CN

_publ_section_title              
;
Open and Closed Copper Chain Coordination Polymers
with Unusual Alternating Ferromagnetic and Antiferromagnetic Interaction
;
loop_
_publ_author_name
'Peng Cheng'
'Dai-Zheng Liao'
'Ming-Li Liu'
'Wei Shi'
'Hai-Bin Song'
;
Shi-Ping Yan
;

# Attachment '2.cif'

data_070801b
_database_code_depnum_ccdc_archive 'CCDC 656885'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 Cu4 N2 O28'
_chemical_formula_weight         1052.69
_chemical_absolute_configuration ad

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   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.6207(10)
_cell_length_b                   20.686(3)
_cell_length_c                   11.6092(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.296(2)
_cell_angle_gamma                90.00
_cell_volume                     1815.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6325
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_T_max  0.6981
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9416
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5660
_reflns_number_gt                5303
_reflns_threshold_expression     >2sigma(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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_number_reflns         5660
_refine_ls_number_parameters     568
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.005

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
O15 O 0.6367(4) -0.15003(14) 0.5244(2) 0.0276(7) Uani 1 1 d . . .
Cu4 Cu 1.04170(6) 0.59786(2) -0.09741(4) 0.01912(11) Uani 1 1 d . . .
Cu1 Cu 0.62163(6) -0.06147(2) 0.47384(4) 0.02010(11) Uani 1 1 d . . .
Cu3 Cu 0.71121(7) 0.41016(2) 0.09842(4) 0.02499(12) Uani 1 1 d . . .
Cu2 Cu 0.90282(6) 0.11853(2) 0.68605(4) 0.02035(12) Uani 1 1 d . . .
N2 N 0.7924(4) 0.63043(15) -0.1311(3) 0.0168(7) Uani 1 1 d . . .
O4 O 0.4319(4) 0.08601(15) 0.8073(3) 0.0317(7) Uani 1 1 d . . .
O7 O 0.7267(4) 0.33135(14) 0.1903(3) 0.0317(7) Uani 1 1 d . . .
O13 O 1.0909(4) 0.68349(14) -0.0262(3) 0.0285(7) Uani 1 1 d . . .
O22 O 0.5549(5) 0.45378(16) 0.1950(3) 0.0430(9) Uani 1 1 d . . .
H22 H 0.5573 0.4929 0.1835 0.065 Uiso 1 1 calc R . .
O24 O 1.2780(4) 0.56671(15) -0.0492(3) 0.0257(6) Uani 1 1 d D . .
H24 H 1.2890 0.5304 -0.0755 0.039 Uiso 1 1 calc RD . .
C5 C 0.7401(5) 0.25933(18) 0.3480(4) 0.0197(8) Uani 1 1 d . . .
O9 O 1.0023(3) 0.54423(14) -0.2402(2) 0.0233(6) Uani 1 1 d . . .
O10 O 0.8866(4) 0.52827(14) -0.4228(2) 0.0271(6) Uani 1 1 d . . .
O2 O 0.7638(4) 0.05406(13) 0.5853(2) 0.0248(6) Uani 1 1 d . . .
O1 O 0.6115(4) 0.02735(13) 0.4180(2) 0.0240(6) Uani 1 1 d . . .
O12 O 0.6508(4) 0.48081(14) -0.0123(2) 0.0260(6) Uani 1 1 d . . .
C18 C 0.7736(5) 0.7264(2) -0.4577(3) 0.0225(9) Uani 1 1 d . . .
H18 H 0.7703 0.7470 -0.5291 0.027 Uiso 1 1 calc R . .
O19 O 0.3935(4) -0.04376(16) 0.5374(3) 0.0364(8) Uani 1 1 d . . .
H19 H 0.3470 -0.0113 0.5063 0.055 Uiso 1 1 calc R . .
C22 C 0.7531(5) 0.52403(19) -0.0374(3) 0.0182(8) Uani 1 1 d . . .
O3 O 0.7225(3) 0.09916(15) 0.8188(2) 0.0275(6) Uani 1 1 d . . .
C7 C 0.6956(5) 0.1452(2) 0.3224(3) 0.0205(8) Uani 1 1 d . . .
H7 H 0.6804 0.1095 0.2735 0.025 Uiso 1 1 calc R . .
C12 C 0.9665(6) 0.2473(2) 0.7137(4) 0.0261(9) Uani 1 1 d . . .
O17 O 0.4943(4) -0.08924(16) 0.2970(3) 0.0369(7) Uani 1 1 d . . .
H17 H 0.4909 -0.1288 0.2915 0.055 Uiso 1 1 calc R . .
N1 N 0.7075(4) 0.18306(15) 0.6385(3) 0.0167(7) Uani 1 1 d . . .
O11 O 0.9114(4) 0.52962(15) 0.0034(3) 0.0320(7) Uani 1 1 d . . .
C2 C 0.6941(5) 0.13691(18) 0.4420(3) 0.0155(8) Uani 1 1 d . . .
C1 C 0.6890(5) 0.06887(18) 0.4861(3) 0.0167(8) Uani 1 1 d . . .
C14 C 0.8313(5) 0.63000(18) -0.3390(3) 0.0171(8) Uani 1 1 d . . .
O6 O 1.0352(4) 0.30149(15) 0.7146(3) 0.0352(8) Uani 1 1 d . . .
C8 C 0.7644(5) 0.32609(19) 0.2992(4) 0.0231(9) Uani 1 1 d . . .
O8 O 0.8180(5) 0.37046(14) 0.3684(3) 0.0380(8) Uani 1 1 d . . .
O5 O 1.0518(4) 0.19416(14) 0.7183(3) 0.0296(7) Uani 1 1 d . . .
C10 C 0.5678(5) 0.1103(2) 0.7730(3) 0.0218(9) Uani 1 1 d . . .
C11 C 0.7680(5) 0.2404(2) 0.7098(3) 0.0218(9) Uani 1 1 d . . .
H11A H 0.7376 0.2353 0.7880 0.026 Uiso 1 1 calc R . .
H11B H 0.7098 0.2790 0.6764 0.026 Uiso 1 1 calc R . .
C24 C 0.9480(6) 0.7142(2) -0.0114(3) 0.0257(9) Uani 1 1 d . . .
C15 C 0.7806(5) 0.66321(18) -0.2436(3) 0.0157(8) Uani 1 1 d . . .
C3 C 0.7094(5) 0.19156(18) 0.5143(3) 0.0163(8) Uani 1 1 d . . .
O21 O 0.8140(5) 0.36339(17) -0.0220(3) 0.0475(10) Uani 1 1 d . . .
H21 H 0.8355 0.3887 -0.0727 0.071 Uiso 1 1 calc R . .
C4 C 0.7350(5) 0.25173(19) 0.4665(3) 0.0190(8) Uani 1 1 d . . .
H4 H 0.7490 0.2878 0.5147 0.023 Uiso 1 1 calc R . .
C16 C 0.7318(5) 0.72766(19) -0.2560(3) 0.0193(8) Uani 1 1 d . . .
H16 H 0.7005 0.7501 -0.1922 0.023 Uiso 1 1 calc R . .
C6 C 0.7195(5) 0.2056(2) 0.2758(3) 0.0221(8) Uani 1 1 d . . .
H6 H 0.7217 0.2103 0.1964 0.026 Uiso 1 1 calc R . .
C21 C 0.6710(5) 0.57363(19) -0.1265(3) 0.0205(8) Uani 1 1 d . . .
H21A H 0.6495 0.5536 -0.2025 0.025 Uiso 1 1 calc R . .
H21B H 0.5584 0.5882 -0.1053 0.025 Uiso 1 1 calc R . .
O20 O 1.1020(4) 0.06066(16) 0.7104(3) 0.0397(8) Uani 1 1 d . . .
H20 H 1.1812 0.0774 0.7549 0.060 Uiso 1 1 calc R . .
O23 O 0.9920(5) 0.44921(17) 0.1928(3) 0.0469(9) Uani 1 1 d . . .
H23 H 1.0198 0.4289 0.2530 0.070 Uiso 1 1 calc R . .
C19 C 0.8235(5) 0.66197(19) -0.4453(3) 0.0200(8) Uani 1 1 d . . .
H19A H 0.8524 0.6395 -0.5097 0.024 Uiso 1 1 calc R . .
O18 O 0.8773(4) -0.06979(16) 0.4519(4) 0.0441(9) Uani 1 1 d . . .
H18A H 0.9164 -0.0342 0.4375 0.066 Uiso 1 1 calc R . .
C9 C 0.5372(5) 0.15643(19) 0.6705(3) 0.0190(8) Uani 1 1 d . . .
H9A H 0.4753 0.1338 0.6042 0.023 Uiso 1 1 calc R . .
H9B H 0.4628 0.1919 0.6898 0.023 Uiso 1 1 calc R . .
C17 C 0.7288(5) 0.75932(18) -0.3616(3) 0.0191(8) Uani 1 1 d . . .
C13 C 0.9092(5) 0.56315(19) -0.3342(3) 0.0188(8) Uani 1 1 d . . .
O16 O 0.6896(5) -0.13517(16) 0.7156(3) 0.0461(9) Uani 1 1 d . . .
O26 O 0.2716(5) 0.44855(19) 0.8730(4) 0.0469(9) Uani 1 1 d D . .
O14 O 0.9437(4) 0.77065(15) 0.0207(3) 0.0383(8) Uani 1 1 d . . .
C23 C 0.7814(5) 0.67416(19) -0.0315(3) 0.0208(9) Uani 1 1 d . . .
H23A H 0.7681 0.6490 0.0374 0.025 Uiso 1 1 calc R . .
H23B H 0.6793 0.7022 -0.0476 0.025 Uiso 1 1 calc R . .
C20 C 0.6808(5) -0.16942(19) 0.6279(4) 0.0221(9) Uani 1 1 d . . .
O27 O 0.5769(5) 0.2413(2) 0.9764(4) 0.0536(10) Uani 1 1 d D . .
O29 O 0.3984(5) 0.29554(19) 0.7717(4) 0.0488(10) Uani 1 1 d D . .
H60 H 1.308(6) 0.5707(18) 0.0201(18) 0.025(12) Uiso 1 1 d D . .
H66 H 0.436(5) 0.286(2) 0.841(2) 0.029(14) Uiso 1 1 d D . .
H65 H 0.293(3) 0.296(3) 0.757(4) 0.06(2) Uiso 1 1 d D . .
O30 O 0.8758(4) 0.41338(17) 0.7744(3) 0.0345(7) Uani 1 1 d D . .
O28 O 0.3481(7) 0.3514(2) 0.0409(4) 0.0619(11) Uani 1 1 d D . .
H70 H 0.318(8) 0.425(3) 0.926(4) 0.07(2) Uiso 1 1 d D . .
H80 H 0.245(5) 0.350(4) 0.011(8) 0.11(4) Uiso 1 1 d D . .
H72 H 0.59(3) 0.261(9) 1.039(9) 0.42(13) Uiso 1 1 d D . .
H73 H 0.890(11) 0.378(2) 0.746(7) 0.11(3) Uiso 1 1 d D . .


_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
O15 C20 1.271(5) . ?
O15 Cu1 1.923(3) . ?
Cu4 O24 1.928(3) . ?
Cu4 O13 1.970(3) . ?
Cu4 O9 1.986(3) . ?
Cu4 N2 2.007(3) . ?
Cu4 O11 2.155(3) . ?
Cu1 O1 1.946(3) . ?
Cu1 O18 2.004(3) . ?
Cu1 O19 2.007(3) . ?
Cu1 O17 2.232(3) . ?
Cu3 O7 1.944(3) . ?
Cu3 O21 1.944(3) . ?
Cu3 O22 1.957(3) . ?
Cu3 O12 1.962(3) . ?
Cu3 O23 2.416(4) . ?
Cu2 O20 1.925(3) . ?
Cu2 O5 1.941(3) . ?
Cu2 O2 1.989(3) . ?
Cu2 N1 2.023(3) . ?
Cu2 O3 2.228(3) . ?
N2 C15 1.463(5) . ?
N2 C23 1.479(5) . ?
N2 C21 1.501(5) . ?
O4 C10 1.260(5) . ?
O7 C8 1.265(5) . ?
O13 C24 1.291(5) . ?
O22 H22 0.8200 . ?
O24 H24 0.8200 . ?
O24 H60 0.812(18) . ?
C5 C6 1.388(6) . ?
C5 C4 1.390(6) . ?
C5 C8 1.512(5) . ?
O9 C13 1.284(5) . ?
O10 C13 1.250(5) . ?
O2 C1 1.256(5) . ?
O1 C1 1.262(5) . ?
O12 C22 1.245(5) . ?
C18 C19 1.388(6) . ?
C18 C17 1.387(6) . ?
C18 H18 0.9300 . ?
O19 H19 0.8200 . ?
C22 O11 1.244(5) . ?
C22 C21 1.533(5) . ?
O3 C10 1.252(5) . ?
C7 C6 1.384(6) . ?
C7 C2 1.400(5) . ?
C7 H7 0.9300 . ?
C12 O6 1.237(5) . ?
C12 O5 1.275(5) . ?
C12 C11 1.514(6) . ?
O17 H17 0.8200 . ?
N1 C3 1.454(5) . ?
N1 C11 1.486(5) . ?
N1 C9 1.499(5) . ?
C2 C3 1.404(5) . ?
C2 C1 1.500(5) . ?
C14 C19 1.395(5) . ?
C14 C15 1.399(5) . ?
C14 C13 1.503(5) . ?
C8 O8 1.253(5) . ?
C10 C9 1.519(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C24 O14 1.228(5) . ?
C24 C23 1.509(6) . ?
C15 C16 1.387(5) . ?
C3 C4 1.387(5) . ?
O21 H21 0.8200 . ?
C4 H4 0.9300 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O20 H20 0.8200 . ?
O23 H23 0.8200 . ?
C19 H19A 0.9300 . ?
O18 H18A 0.8200 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 C20 1.520(5) 1_564 ?
O16 C20 1.235(5) . ?
O26 H70 0.83(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C20 C17 1.520(5) 1_546 ?
O27 H72 0.83(2) . ?
O29 H66 0.842(19) . ?
O29 H65 0.799(19) . ?
O30 H73 0.81(2) . ?
O28 H80 0.82(2) . ?

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
C20 O15 Cu1 126.0(3) . . ?
O24 Cu4 O13 93.31(12) . . ?
O24 Cu4 O9 95.31(12) . . ?
O13 Cu4 O9 148.53(12) . . ?
O24 Cu4 N2 174.40(13) . . ?
O13 Cu4 N2 84.54(12) . . ?
O9 Cu4 N2 89.17(12) . . ?
O24 Cu4 O11 95.82(12) . . ?
O13 Cu4 O11 115.94(13) . . ?
O9 Cu4 O11 93.22(13) . . ?
N2 Cu4 O11 80.54(12) . . ?
O15 Cu1 O1 177.87(13) . . ?
O15 Cu1 O18 86.30(13) . . ?
O1 Cu1 O18 92.11(13) . . ?
O15 Cu1 O19 94.74(13) . . ?
O1 Cu1 O19 87.17(13) . . ?
O18 Cu1 O19 164.58(16) . . ?
O15 Cu1 O17 92.16(12) . . ?
O1 Cu1 O17 86.71(12) . . ?
O18 Cu1 O17 100.22(15) . . ?
O19 Cu1 O17 95.12(14) . . ?
O7 Cu3 O21 88.59(14) . . ?
O7 Cu3 O22 94.08(13) . . ?
O21 Cu3 O22 166.24(18) . . ?
O7 Cu3 O12 167.72(13) . . ?
O21 Cu3 O12 88.98(13) . . ?
O22 Cu3 O12 85.55(13) . . ?
O7 Cu3 O23 92.46(13) . . ?
O21 Cu3 O23 94.46(16) . . ?
O22 Cu3 O23 98.90(16) . . ?
O12 Cu3 O23 99.72(12) . . ?
O20 Cu2 O5 92.41(13) . . ?
O20 Cu2 O2 91.19(13) . . ?
O5 Cu2 O2 155.33(12) . . ?
O20 Cu2 N1 171.55(14) . . ?
O5 Cu2 N1 84.99(12) . . ?
O2 Cu2 N1 87.91(12) . . ?
O20 Cu2 O3 109.30(13) . . ?
O5 Cu2 O3 114.12(12) . . ?
O2 Cu2 O3 87.53(12) . . ?
N1 Cu2 O3 79.06(11) . . ?
C15 N2 C23 114.3(3) . . ?
C15 N2 C21 115.3(3) . . ?
C23 N2 C21 110.8(3) . . ?
C15 N2 Cu4 106.2(2) . . ?
C23 N2 Cu4 101.5(2) . . ?
C21 N2 Cu4 107.6(2) . . ?
C8 O7 Cu3 127.7(3) . . ?
C24 O13 Cu4 112.3(3) . . ?
Cu3 O22 H22 109.5 . . ?
Cu4 O24 H24 109.5 . . ?
Cu4 O24 H60 113(3) . . ?
H24 O24 H60 115.8 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C8 121.0(3) . . ?
C4 C5 C8 119.6(4) . . ?
C13 O9 Cu4 123.2(3) . . ?
C1 O2 Cu2 121.4(2) . . ?
C1 O1 Cu1 116.0(2) . . ?
C22 O12 Cu3 125.9(3) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
Cu1 O19 H19 109.5 . . ?
O11 C22 O12 125.7(4) . . ?
O11 C22 C21 119.2(3) . . ?
O12 C22 C21 115.1(3) . . ?
C10 O3 Cu2 107.7(2) . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O6 C12 O5 124.6(4) . . ?
O6 C12 C11 120.4(4) . . ?
O5 C12 C11 115.0(4) . . ?
Cu1 O17 H17 109.5 . . ?
C3 N1 C11 114.5(3) . . ?
C3 N1 C9 114.1(3) . . ?
C11 N1 C9 111.9(3) . . ?
C3 N1 Cu2 104.5(2) . . ?
C11 N1 Cu2 102.1(2) . . ?
C9 N1 Cu2 108.7(2) . . ?
C22 O11 Cu4 110.2(2) . . ?
C7 C2 C3 118.9(3) . . ?
C7 C2 C1 117.2(3) . . ?
C3 C2 C1 123.7(3) . . ?
O2 C1 O1 122.0(3) . . ?
O2 C1 C2 120.9(3) . . ?
O1 C1 C2 117.1(3) . . ?
C19 C14 C15 118.9(4) . . ?
C19 C14 C13 116.2(3) . . ?
C15 C14 C13 124.7(3) . . ?
O8 C8 O7 126.3(4) . . ?
O8 C8 C5 118.3(4) . . ?
O7 C8 C5 115.4(4) . . ?
C12 O5 Cu2 113.8(3) . . ?
O3 C10 O4 124.0(4) . . ?
O3 C10 C9 119.4(3) . . ?
O4 C10 C9 116.6(3) . . ?
N1 C11 C12 109.2(3) . . ?
N1 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
O14 C24 O13 124.4(4) . . ?
O14 C24 C23 121.0(4) . . ?
O13 C24 C23 114.6(4) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 N2 121.6(3) . . ?
C14 C15 N2 119.1(3) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 N1 121.7(3) . . ?
C2 C3 N1 119.0(3) . . ?
Cu3 O21 H21 109.5 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C21 C22 110.3(3) . . ?
N2 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N2 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
Cu2 O20 H20 109.5 . . ?
Cu3 O23 H23 109.5 . . ?
C18 C19 C14 121.8(4) . . ?
C18 C19 H19A 119.1 . . ?
C14 C19 H19A 119.1 . . ?
Cu1 O18 H18A 109.5 . . ?
N1 C9 C10 111.9(3) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 C20 119.5(4) . 1_564 ?
C16 C17 C20 120.4(4) . 1_564 ?
O10 C13 O9 121.8(4) . . ?
O10 C13 C14 119.2(3) . . ?
O9 C13 C14 119.0(3) . . ?
N2 C23 C24 109.1(3) . . ?
N2 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N2 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O16 C20 O15 125.3(4) . . ?
O16 C20 C17 120.2(4) . 1_546 ?
O15 C20 C17 114.5(4) . 1_546 ?
H66 O29 H65 115(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.079


# Attachment '1.cif'

data_712c2
_database_code_depnum_ccdc_archive 'CCDC 656886'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 Cu3 N2 O23'
_chemical_formula_weight         913.10

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   P2(1)/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                   8.903(5)
_cell_length_b                   23.565(14)
_cell_length_c                   8.164(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.178(9)
_cell_angle_gamma                90.00
_cell_volume                     1597.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3707
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.36

_exptl_crystal_description       rectanglular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             922
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_T_max  0.7592
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7544
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2826
_reflns_number_gt                2401
_reflns_threshold_expression     >2sigma(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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0684P)²+2.2426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2826
_refine_ls_number_parameters     268
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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 0.44327(5) 0.606455(19) 0.31416(6) 0.02107(18) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0230(2) Uani 1 2 d S . .
N1 N 0.5245(3) 0.62703(12) 0.5739(4) 0.0159(6) Uani 1 1 d . . .
O1 O 0.2956(3) 0.66954(12) 0.2628(4) 0.0287(7) Uani 1 1 d . . .
O2 O 0.2300(3) 0.75909(12) 0.2780(4) 0.0353(8) Uani 1 1 d . . .
O3 O 0.9635(4) 0.82505(14) 0.9312(5) 0.0553(11) Uani 1 1 d . . .
O4 O 0.9852(4) 0.73390(13) 1.0055(4) 0.0378(8) Uani 1 1 d . . .
H4 H 1.0483 0.7456 1.0999 0.057 Uiso 1 1 calc R . .
O5 O 0.3009(4) 0.54840(12) 0.4059(4) 0.0296(7) Uani 1 1 d . . .
O6 O 0.1799(3) 0.55172(12) 0.6033(4) 0.0270(7) Uani 1 1 d . . .
O7 O 0.3686(4) 0.58340(14) 0.0685(4) 0.0374(8) Uani 1 1 d . . .
H7 H 0.2760 0.5945 0.0183 0.056 Uiso 1 1 calc R . .
O8 O 0.6538(3) 0.57018(12) 0.3641(4) 0.0280(7) Uani 1 1 d . . .
O9 O 0.1197(3) 0.44760(11) 0.4081(4) 0.0273(7) Uani 1 1 d . . .
O10 O 0.0989(5) 0.63131(17) 0.8545(6) 0.0511(10) Uani 1 1 d D . .
O12 O 0.0550(10) 0.4330(4) 0.7662(13) 0.070(3) Uani 0.50 1 d P . .
C1 C 0.3230(5) 0.71811(17) 0.3351(5) 0.0222(8) Uani 1 1 d . . .
C2 C 0.4756(4) 0.72911(16) 0.4917(5) 0.0175(8) Uani 1 1 d . . .
C3 C 0.5209(5) 0.78558(16) 0.5262(5) 0.0210(8) Uani 1 1 d . . .
H3 H 0.4534 0.8136 0.4582 0.025 Uiso 1 1 calc R . .
C4 C 0.6620(5) 0.80151(16) 0.6574(6) 0.0239(9) Uani 1 1 d . . .
H4A H 0.6900 0.8396 0.6761 0.029 Uiso 1 1 calc R . .
C5 C 0.7619(4) 0.76007(17) 0.7615(5) 0.0213(8) Uani 1 1 d . . .
C6 C 0.7176(4) 0.70289(16) 0.7324(5) 0.0197(8) Uani 1 1 d . . .
H6 H 0.7841 0.6752 0.8034 0.024 Uiso 1 1 calc R . .
C7 C 0.5757(4) 0.68686(15) 0.5990(5) 0.0154(7) Uani 1 1 d . . .
C8 C 0.9137(5) 0.77687(17) 0.9073(6) 0.0260(9) Uani 1 1 d . . .
C9 C 0.3893(4) 0.61664(16) 0.6381(5) 0.0198(8) Uani 1 1 d . . .
H9A H 0.3248 0.6508 0.6225 0.024 Uiso 1 1 calc R . .
H9B H 0.4332 0.6079 0.7627 0.024 Uiso 1 1 calc R . .
C10 C 0.2824(4) 0.56755(16) 0.5393(5) 0.0215(8) Uani 1 1 d . . .
C11 C 0.6552(4) 0.58452(15) 0.6526(5) 0.0196(8) Uani 1 1 d . . .
H11A H 0.6097 0.5507 0.6840 0.023 Uiso 1 1 calc R . .
H11B H 0.7339 0.6000 0.7592 0.023 Uiso 1 1 calc R . .
C12 C 0.2619(5) 0.43119(15) 0.4741(6) 0.0217(9) Uani 1 1 d . . .
C13 C 0.0500(13) 0.3953(5) 0.8918(17) 0.051(3) Uani 0.50 1 d P . .
H13 H 0.111(14) 0.611(4) 0.779(11) 0.16(5) Uiso 1 1 d D . .
O11 O 0.3314(7) 0.4740(2) 0.9787(7) 0.0679(13) Uani 1 1 d D . .
H15 H 0.329(19) 0.497(8) 1.058(16) 0.40(13) Uiso 1 1 d D . .
H16 H 0.241(8) 0.475(5) 0.892(11) 0.17(5) Uiso 1 1 d D . .
H14 H 0.110(10) 0.6649(11) 0.844(11) 0.11(3) Uiso 1 1 d D . .


_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 O1 1.928(3) . ?
Cu1 O7 1.948(3) . ?
Cu1 O8 1.965(3) . ?
Cu1 N1 2.036(3) . ?
Cu1 O5 2.174(3) . ?
Cu2 O6 1.946(3) 3_566 ?
Cu2 O6 1.946(3) . ?
Cu2 O9 1.950(3) . ?
Cu2 O9 1.950(3) 3_566 ?
N1 C7 1.473(5) . ?
N1 C11 1.493(5) . ?
N1 C9 1.496(5) . ?
O1 C1 1.270(5) . ?
O2 C1 1.248(5) . ?
O3 C8 1.209(5) . ?
O4 C8 1.305(5) . ?
O4 H4 0.8200 . ?
O5 C10 1.243(5) . ?
O6 C10 1.261(5) . ?
O7 H7 0.8200 . ?
O8 C12 1.262(5) 3_666 ?
O9 C12 1.244(5) . ?
O10 H13 0.82(2) . ?
O10 H14 0.81(2) . ?
O12 C13 1.370(16) . ?
C1 C2 1.514(5) . ?
C2 C3 1.389(5) . ?
C2 C7 1.410(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.400(5) . ?
C5 C8 1.496(5) . ?
C6 C7 1.389(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.530(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.518(5) 3_666 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O8 1.262(5) 3_666 ?
C12 C11 1.518(5) 3_666 ?
O11 H15 0.85(2) . ?
O11 H16 0.86(2) . ?

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
O1 Cu1 O7 92.23(13) . . ?
O1 Cu1 O8 154.89(13) . . ?
O7 Cu1 O8 92.14(13) . . ?
O1 Cu1 N1 90.04(12) . . ?
O7 Cu1 N1 177.52(13) . . ?
O8 Cu1 N1 86.24(12) . . ?
O1 Cu1 O5 97.09(13) . . ?
O7 Cu1 O5 98.90(14) . . ?
O8 Cu1 O5 106.63(13) . . ?
N1 Cu1 O5 79.79(12) . . ?
O6 Cu2 O6 180.00(13) 3_566 . ?
O6 Cu2 O9 85.14(12) 3_566 . ?
O6 Cu2 O9 94.86(12) . . ?
O6 Cu2 O9 94.86(12) 3_566 3_566 ?
O6 Cu2 O9 85.14(12) . 3_566 ?
O9 Cu2 O9 180.00(16) . 3_566 ?
C7 N1 C11 115.4(3) . . ?
C7 N1 C9 110.8(3) . . ?
C11 N1 C9 109.9(3) . . ?
C7 N1 Cu1 110.4(2) . . ?
C11 N1 Cu1 102.5(2) . . ?
C9 N1 Cu1 107.3(2) . . ?
C1 O1 Cu1 126.3(3) . . ?
C8 O4 H4 109.5 . . ?
C10 O5 Cu1 110.6(2) . . ?
C10 O6 Cu2 127.7(3) . . ?
Cu1 O7 H7 109.5 . . ?
C12 O8 Cu1 113.0(2) 3_666 . ?
C12 O9 Cu2 130.0(3) . . ?
H13 O10 H14 117(9) . . ?
O2 C1 O1 122.2(4) . . ?
O2 C1 C2 117.1(3) . . ?
O1 C1 C2 120.7(3) . . ?
C3 C2 C7 118.6(3) . . ?
C3 C2 C1 116.2(3) . . ?
C7 C2 C1 125.2(3) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C8 119.8(4) . . ?
C6 C5 C8 120.5(3) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 119.1(3) . . ?
C6 C7 N1 121.2(3) . . ?
C2 C7 N1 119.7(3) . . ?
O3 C8 O4 124.1(4) . . ?
O3 C8 C5 123.4(4) . . ?
O4 C8 C5 112.6(3) . . ?
N1 C9 C10 111.4(3) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O5 C10 O6 126.9(4) . . ?
O5 C10 C9 118.8(3) . . ?
O6 C10 C9 114.2(3) . . ?
N1 C11 C12 111.4(3) . 3_666 ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 3_666 . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 3_666 . ?
H11A C11 H11B 108.0 . . ?
O9 C12 O8 126.0(4) . 3_666 ?
O9 C12 C11 116.8(4) . 3_666 ?
O8 C12 C11 117.1(3) 3_666 3_666 ?
H15 O11 H16 110(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.125

