# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       majie@fjirsm.ac.cn
_publ_contact_author_name        'Jie Ma'
loop_
_publ_author_name
'Jie Ma'
'Feilong Jiang'
'Lian Chen'
'Mingyan Wu'
'Shuquan Zhang'
'Kecai Xiong'
'Dong Han'
'Maochun Hong '

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 848388'
#TrackingRef '848388.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 Cu3 N5 O12'
_chemical_formula_sum            'C32 H31 Cu3 N5 O12'
_chemical_formula_weight         868.24

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.778(4)
_cell_length_b                   13.275(7)
_cell_length_c                   16.678(8)
_cell_angle_alpha                81.622(10)
_cell_angle_beta                 86.283(12)
_cell_angle_gamma                88.301(14)
_cell_volume                     1699.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293.1500
_cell_measurement_reflns_used    1745
_cell_measurement_theta_min      2.6248
_cell_measurement_theta_max      27.4603

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293.1500
_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  'Scxmini CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10838
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5929
_reflns_number_gt                5047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0668P)^2^+0.5512P] 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         5929
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.11922(5) 0.23477(3) 0.22757(2) 0.03209(14) Uani 1 1 d . . .
O1 O 0.9173(4) 0.1014(3) 0.3965(2) 0.0717(9) Uani 1 1 d . . .
N1 N 0.3415(4) 0.3155(2) 0.20093(16) 0.0320(6) Uani 1 1 d . . .
C1 C 0.6817(4) 0.1986(3) 0.3397(2) 0.0357(8) Uani 1 1 d . . .
Cu2 Cu -0.12568(6) 0.39589(3) 0.46825(2) 0.04054(15) Uani 1 1 d . . .
O2 O 0.9277(3) 0.1488(2) 0.26259(17) 0.0503(7) Uani 1 1 d . . .
N2 N -0.0895(4) 0.3163(2) 0.57214(17) 0.0370(7) Uani 1 1 d . . .
C2 C 0.5985(4) 0.2343(2) 0.2689(2) 0.0332(7) Uani 1 1 d . . .
H2 H 0.6522 0.2253 0.2175 0.040 Uiso 1 1 calc R . .
Cu3 Cu 0.29782(6) -0.00739(3) 0.04137(3) 0.04386(15) Uani 1 1 d . . .
O3 O 0.4533(3) 0.12238(19) 0.07449(14) 0.0435(6) Uani 1 1 d . . .
N3 N 0.1841(4) 0.0596(2) 0.94888(17) 0.0383(7) Uani 1 1 d . . .
C3 C 0.4379(4) 0.2828(2) 0.27308(19) 0.0301(7) Uani 1 1 d . . .
O4 O 0.2281(3) 0.14042(18) 0.16022(15) 0.0419(6) Uani 1 1 d . . .
N4 N -0.2541(4) 0.4884(2) 0.39368(17) 0.0354(6) Uani 1 1 d . . .
C4 C 0.3593(4) 0.2956(2) 0.35028(19) 0.0312(7) Uani 1 1 d . . .
O5 O 0.0317(4) 0.3691(2) 0.14164(17) 0.0540(7) Uani 1 1 d . . .
N5 N -0.6299(4) 0.8820(2) 0.12010(17) 0.0341(6) Uani 1 1 d . . .
C5 C 0.4469(5) 0.2612(3) 0.4190(2) 0.0384(8) Uani 1 1 d . . .
H5A H 0.3957 0.2712 0.4706 0.046 Uiso 1 1 calc R . .
O6 O 0.0740(5) 0.5367(2) 0.12895(18) 0.0635(9) Uani 1 1 d . . .
C6 C 0.6069(5) 0.2124(3) 0.4151(2) 0.0400(8) Uani 1 1 d . . .
H6 H 0.6640 0.1889 0.4631 0.048 Uiso 1 1 calc R . .
O7 O 0.0631(3) 0.31435(18) 0.31653(15) 0.0399(6) Uani 1 1 d . . .
C7 C 0.8548(5) 0.1451(3) 0.3343(3) 0.0452(9) Uani 1 1 d . . .
O8 O 0.1441(3) 0.3848(2) 0.42073(14) 0.0426(6) Uani 1 1 d . . .
C8 C 0.1768(4) 0.3354(2) 0.36269(19) 0.0326(7) Uani 1 1 d . . .
O9 O 0.5504(5) -0.0747(3) 0.4091(2) 0.0907(12) Uani 1 1 d . . .
C9 C 0.4143(5) 0.2816(3) 0.1244(2) 0.0373(8) Uani 1 1 d . . .
H9A H 0.5414 0.2864 0.1215 0.045 Uiso 1 1 calc R . .
H9B H 0.3706 0.3272 0.0774 0.045 Uiso 1 1 calc R . .
O10 O 0.2280(5) 0.0208(3) 0.4641(3) 0.0960(13) Uani 1 1 d . . .
C10 C 0.3655(5) 0.1726(3) 0.1198(2) 0.0348(8) Uani 1 1 d . . .
O11 O -0.1910(5) 0.3426(3) 0.0212(2) 0.0995(13) Uani 1 1 d . . .
C11 C 0.2940(5) 0.4263(2) 0.1858(2) 0.0399(8) Uani 1 1 d . . .
H11A H 0.3834 0.4627 0.1485 0.048 Uiso 1 1 calc R . .
H11B H 0.2907 0.4545 0.2377 0.048 Uiso 1 1 calc R . .
O12 O -0.2699(8) 0.5521(4) 0.0536(3) 0.142(2) Uani 1 1 d . . .
C12 C 0.1184(6) 0.4450(3) 0.1488(2) 0.0467(10) Uani 1 1 d . . .
C13 C -0.1082(5) 0.3603(3) 0.6409(2) 0.0361(8) Uani 1 1 d . . .
H13 H -0.1539 0.4279 0.6372 0.043 Uiso 1 1 calc R . .
C14 C -0.0260(6) 0.2204(3) 0.5803(2) 0.0481(10) Uani 1 1 d . . .
H14 H -0.0105 0.1879 0.5331 0.058 Uiso 1 1 calc R . .
C15 C -0.0646(4) 0.3124(3) 0.7152(2) 0.0343(7) Uani 1 1 d . . .
H15 H -0.0787 0.3473 0.7611 0.041 Uiso 1 1 calc R . .
C16 C 0.0181(5) 0.1664(3) 0.6540(2) 0.0460(10) Uani 1 1 d . . .
H16 H 0.0602 0.0982 0.6564 0.055 Uiso 1 1 calc R . .
C17 C 0.0009(4) 0.2118(2) 0.7242(2) 0.0309(7) Uani 1 1 d . . .
C18 C 0.0558(4) 0.1592(2) 0.80309(19) 0.0308(7) Uani 1 1 d . . .
C19 C 0.0900(5) 0.2123(3) 0.8664(2) 0.0396(8) Uani 1 1 d . . .
H19 H 0.0706 0.2839 0.8611 0.048 Uiso 1 1 calc R . .
C20 C 0.0815(5) 0.0529(3) 0.8175(2) 0.0444(9) Uani 1 1 d . . .
H20 H 0.0549 0.0125 0.7776 0.053 Uiso 1 1 calc R . .
C21 C 0.1520(5) 0.1605(3) 0.9368(2) 0.0422(9) Uani 1 1 d . . .
H21 H 0.1731 0.1984 0.9792 0.051 Uiso 1 1 calc R . .
C22 C 0.1450(5) 0.0076(3) 0.8894(2) 0.0464(9) Uani 1 1 d . . .
H22 H 0.1621 -0.0643 0.8973 0.056 Uiso 1 1 calc R . .
C23 C -0.3412(5) 0.5673(3) 0.4204(2) 0.0429(9) Uani 1 1 d . . .
H23 H -0.3470 0.5711 0.4770 0.051 Uiso 1 1 calc R . .
C24 C -0.2512(5) 0.4839(3) 0.3137(2) 0.0364(8) Uani 1 1 d . . .
H24 H -0.1919 0.4282 0.2936 0.044 Uiso 1 1 calc R . .
C25 C -0.4229(5) 0.6432(3) 0.3698(2) 0.0410(9) Uani 1 1 d . . .
H25 H -0.4824 0.6976 0.3916 0.049 Uiso 1 1 calc R . .
C26 C -0.3303(4) 0.5564(3) 0.2590(2) 0.0351(8) Uani 1 1 d . . .
H26 H -0.3254 0.5496 0.2029 0.042 Uiso 1 1 calc R . .
C27 C -0.4174(4) 0.6395(2) 0.28651(19) 0.0308(7) Uani 1 1 d . . .
C28 C -0.4956(4) 0.7232(2) 0.22980(19) 0.0303(7) Uani 1 1 d . . .
C29 C -0.5154(5) 0.8209(3) 0.2490(2) 0.0389(8) Uani 1 1 d . . .
H29 H -0.4837 0.8355 0.3001 0.047 Uiso 1 1 calc R . .
C30 C -0.5461(4) 0.7064(3) 0.1538(2) 0.0336(7) Uani 1 1 d . . .
H30 H -0.5347 0.6405 0.1381 0.040 Uiso 1 1 calc R . .
C31 C -0.5814(5) 0.8970(3) 0.1933(2) 0.0412(9) Uani 1 1 d . . .
H31 H -0.5932 0.9638 0.2075 0.049 Uiso 1 1 calc R . .
C32 C -0.6129(5) 0.7867(3) 0.1018(2) 0.0365(8) Uani 1 1 d . . .
H32 H -0.6484 0.7739 0.0508 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 0.0345(2) 0.0269(2) 0.0359(2) -0.00703(18) -0.00585(18) 0.00271(17)
O1 0.0439(17) 0.080(2) 0.084(2) 0.0083(19) -0.0074(16) 0.0268(16)
N1 0.0437(16) 0.0232(14) 0.0288(14) -0.0018(11) -0.0043(12) 0.0009(12)
C1 0.0309(18) 0.0314(18) 0.045(2) -0.0059(15) -0.0036(15) -0.0010(14)
Cu2 0.0507(3) 0.0389(3) 0.0301(3) 0.00347(19) -0.0141(2) 0.0144(2)
O2 0.0349(14) 0.0546(17) 0.0671(18) -0.0312(15) 0.0080(13) -0.0080(12)
N2 0.0402(16) 0.0396(17) 0.0291(15) 0.0028(12) -0.0099(12) 0.0102(13)
C2 0.0355(18) 0.0286(17) 0.0349(18) -0.0056(14) 0.0052(14) -0.0015(14)
Cu3 0.0566(3) 0.0380(3) 0.0343(3) 0.0072(2) -0.0156(2) 0.0116(2)
O3 0.0574(16) 0.0392(14) 0.0347(13) -0.0112(11) 0.0028(12) 0.0025(12)
N3 0.0478(18) 0.0336(16) 0.0312(16) 0.0060(12) -0.0121(13) 0.0054(13)
C3 0.0337(17) 0.0268(16) 0.0299(17) -0.0040(13) -0.0026(13) -0.0041(13)
O4 0.0478(15) 0.0337(13) 0.0455(15) -0.0121(11) 0.0034(12) -0.0047(11)
N4 0.0394(16) 0.0337(16) 0.0317(15) 0.0020(12) -0.0101(12) 0.0082(13)
C4 0.0326(17) 0.0304(17) 0.0313(17) -0.0065(14) -0.0047(14) 0.0041(14)
O5 0.0702(19) 0.0393(15) 0.0548(17) -0.0042(13) -0.0317(15) 0.0081(14)
N5 0.0385(16) 0.0304(15) 0.0322(15) 0.0031(12) -0.0121(12) 0.0050(12)
C5 0.044(2) 0.043(2) 0.0288(18) -0.0072(15) -0.0068(15) 0.0107(16)
O6 0.100(2) 0.0323(15) 0.0572(19) -0.0019(13) -0.0167(17) 0.0217(15)
C6 0.041(2) 0.040(2) 0.039(2) -0.0015(16) -0.0095(16) 0.0097(16)
O7 0.0371(13) 0.0383(14) 0.0478(15) -0.0173(12) -0.0079(11) 0.0091(11)
C7 0.0319(19) 0.039(2) 0.065(3) -0.0112(19) -0.0001(19) 0.0021(16)
O8 0.0431(14) 0.0515(16) 0.0353(14) -0.0154(12) -0.0060(11) 0.0168(12)
C8 0.0427(19) 0.0266(17) 0.0271(17) -0.0006(13) -0.0027(14) 0.0080(14)
O9 0.104(3) 0.100(3) 0.073(2) -0.031(2) -0.004(2) 0.005(2)
C9 0.054(2) 0.0332(19) 0.0247(17) -0.0040(14) -0.0018(15) -0.0022(16)
O10 0.067(2) 0.097(3) 0.121(3) -0.002(3) -0.022(2) 0.003(2)
C10 0.045(2) 0.0322(18) 0.0276(17) -0.0029(14) -0.0087(15) 0.0027(15)
O11 0.095(3) 0.127(4) 0.079(3) -0.017(2) -0.009(2) -0.042(3)
C11 0.059(2) 0.0238(17) 0.0370(19) -0.0030(15) -0.0057(17) 0.0016(16)
O12 0.187(5) 0.166(5) 0.066(3) -0.014(3) -0.002(3) 0.090(4)
C12 0.071(3) 0.036(2) 0.033(2) -0.0035(16) -0.0083(18) 0.0117(19)
C13 0.044(2) 0.0287(18) 0.0332(18) 0.0024(14) -0.0040(15) 0.0116(15)
C14 0.071(3) 0.043(2) 0.0294(19) -0.0034(16) -0.0147(18) 0.017(2)
C15 0.0413(19) 0.0316(18) 0.0293(17) -0.0016(14) -0.0075(14) 0.0060(15)
C16 0.073(3) 0.0322(19) 0.033(2) -0.0036(15) -0.0173(18) 0.0191(18)
C17 0.0314(17) 0.0292(17) 0.0304(17) 0.0032(14) -0.0070(13) 0.0021(13)
C18 0.0333(17) 0.0280(17) 0.0294(17) 0.0033(13) -0.0073(13) 0.0043(13)
C19 0.055(2) 0.0258(17) 0.039(2) -0.0018(15) -0.0161(17) 0.0064(16)
C20 0.067(3) 0.032(2) 0.0347(19) -0.0029(15) -0.0149(18) 0.0046(18)
C21 0.058(2) 0.039(2) 0.0314(19) -0.0050(16) -0.0187(17) 0.0042(17)
C22 0.067(3) 0.0301(19) 0.041(2) 0.0019(16) -0.0158(19) 0.0077(18)
C23 0.056(2) 0.045(2) 0.0271(18) -0.0031(16) -0.0097(16) 0.0142(18)
C24 0.0407(19) 0.0322(18) 0.0356(19) -0.0018(15) -0.0097(15) 0.0099(15)
C25 0.053(2) 0.040(2) 0.0302(18) -0.0044(15) -0.0118(16) 0.0185(17)
C26 0.045(2) 0.0310(18) 0.0289(17) -0.0027(14) -0.0098(15) 0.0078(15)
C27 0.0320(17) 0.0304(17) 0.0291(17) 0.0017(14) -0.0111(13) 0.0025(14)
C28 0.0289(16) 0.0294(17) 0.0311(17) 0.0026(14) -0.0084(13) 0.0022(13)
C29 0.055(2) 0.0331(19) 0.0305(18) -0.0061(15) -0.0162(16) 0.0090(16)
C30 0.0412(19) 0.0262(17) 0.0332(18) -0.0010(14) -0.0095(14) 0.0033(14)
C31 0.059(2) 0.0267(18) 0.039(2) -0.0056(15) -0.0166(17) 0.0109(16)
C32 0.045(2) 0.0353(19) 0.0287(17) 0.0016(14) -0.0109(15) 0.0015(15)

_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 O2 1.912(3) 1_455 ?
Cu1 O4 1.942(2) . ?
Cu1 O7 1.963(2) . ?
Cu1 N1 2.051(3) . ?
Cu1 O5 2.238(3) . ?
O1 C7 1.233(5) . ?
N1 C3 1.464(4) . ?
N1 C9 1.487(4) . ?
N1 C11 1.496(4) . ?
C1 C6 1.385(5) . ?
C1 C2 1.398(5) . ?
C1 C7 1.507(5) . ?
Cu2 N4 1.922(3) . ?
Cu2 N2 1.926(3) . ?
Cu2 O8 2.203(3) . ?
O2 C7 1.285(5) . ?
O2 Cu1 1.912(3) 1_655 ?
N2 C14 1.343(5) . ?
N2 C13 1.359(4) . ?
C2 C3 1.391(5) . ?
Cu3 N5 1.919(3) 1_645 ?
Cu3 N3 1.919(3) 1_554 ?
Cu3 O3 2.285(3) . ?
O3 C10 1.239(4) . ?
N3 C21 1.344(5) . ?
N3 C22 1.344(5) . ?
N3 Cu3 1.919(3) 1_556 ?
C3 C4 1.420(4) . ?
O4 C10 1.276(4) . ?
N4 C24 1.343(4) . ?
N4 C23 1.345(4) . ?
C4 C5 1.385(5) . ?
C4 C8 1.512(5) . ?
O5 C12 1.253(5) . ?
N5 C31 1.345(4) . ?
N5 C32 1.345(4) . ?
N5 Cu3 1.919(3) 1_465 ?
C5 C6 1.388(5) . ?
O6 C12 1.258(5) . ?
O7 C8 1.272(4) . ?
O8 C8 1.255(4) . ?
C9 C10 1.520(5) . ?
C11 C12 1.533(6) . ?
C13 C15 1.366(5) . ?
C14 C16 1.388(5) . ?
C15 C17 1.406(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.479(5) . ?
C18 C19 1.396(5) . ?
C18 C20 1.407(5) . ?
C19 C21 1.379(5) . ?
C20 C22 1.375(5) . ?
C23 C25 1.385(5) . ?
C24 C26 1.386(5) . ?
C25 C27 1.394(5) . ?
C26 C27 1.397(5) . ?
C27 C28 1.492(4) . ?
C28 C29 1.382(5) . ?
C28 C30 1.401(5) . ?
C29 C31 1.380(5) . ?
C30 C32 1.383(5) . ?

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
O2 Cu1 O4 93.73(11) 1_455 . ?
O2 Cu1 O7 90.55(11) 1_455 . ?
O4 Cu1 O7 163.08(11) . . ?
O2 Cu1 N1 172.74(12) 1_455 . ?
O4 Cu1 N1 85.11(11) . . ?
O7 Cu1 N1 88.58(10) . . ?
O2 Cu1 O5 109.25(13) 1_455 . ?
O4 Cu1 O5 105.90(11) . . ?
O7 Cu1 O5 88.03(11) . . ?
N1 Cu1 O5 77.92(11) . . ?
C3 N1 C9 115.9(3) . . ?
C3 N1 C11 115.7(2) . . ?
C9 N1 C11 109.8(3) . . ?
C3 N1 Cu1 102.06(19) . . ?
C9 N1 Cu1 103.84(19) . . ?
C11 N1 Cu1 108.2(2) . . ?
C6 C1 C2 120.6(3) . . ?
C6 C1 C7 119.4(3) . . ?
C2 C1 C7 120.0(3) . . ?
N4 Cu2 N2 153.90(13) . . ?
N4 Cu2 O8 109.91(11) . . ?
N2 Cu2 O8 95.26(11) . . ?
C7 O2 Cu1 121.4(2) . 1_655 ?
C14 N2 C13 116.4(3) . . ?
C14 N2 Cu2 123.0(2) . . ?
C13 N2 Cu2 120.2(2) . . ?
C3 C2 C1 120.5(3) . . ?
N5 Cu3 N3 157.69(13) 1_645 1_554 ?
N5 Cu3 O3 100.70(11) 1_645 . ?
N3 Cu3 O3 101.45(12) 1_554 . ?
C10 O3 Cu3 110.8(2) . . ?
C21 N3 C22 116.6(3) . . ?
C21 N3 Cu3 122.6(2) . 1_556 ?
C22 N3 Cu3 120.5(2) . 1_556 ?
C2 C3 C4 119.1(3) . . ?
C2 C3 N1 122.3(3) . . ?
C4 C3 N1 118.5(3) . . ?
C10 O4 Cu1 114.7(2) . . ?
C24 N4 C23 117.0(3) . . ?
C24 N4 Cu2 123.4(2) . . ?
C23 N4 Cu2 119.4(2) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C8 117.4(3) . . ?
C3 C4 C8 123.5(3) . . ?
C12 O5 Cu1 109.5(2) . . ?
C31 N5 C32 117.0(3) . . ?
C31 N5 Cu3 121.9(2) . 1_465 ?
C32 N5 Cu3 121.0(2) . 1_465 ?
C4 C5 C6 122.2(3) . . ?
C1 C6 C5 118.7(3) . . ?
C8 O7 Cu1 121.9(2) . . ?
O1 C7 O2 124.3(4) . . ?
O1 C7 C1 120.0(4) . . ?
O2 C7 C1 115.7(4) . . ?
C8 O8 Cu2 118.2(2) . . ?
O8 C8 O7 123.3(3) . . ?
O8 C8 C4 117.5(3) . . ?
O7 C8 C4 119.2(3) . . ?
N1 C9 C10 111.2(3) . . ?
O3 C10 O4 123.7(3) . . ?
O3 C10 C9 119.4(3) . . ?
O4 C10 C9 116.8(3) . . ?
N1 C11 C12 112.0(3) . . ?
O5 C12 O6 125.8(4) . . ?
O5 C12 C11 118.1(3) . . ?
O6 C12 C11 116.1(4) . . ?
N2 C13 C15 123.4(3) . . ?
N2 C14 C16 123.4(3) . . ?
C13 C15 C17 120.5(3) . . ?
C14 C16 C17 120.2(3) . . ?
C16 C17 C15 116.1(3) . . ?
C16 C17 C18 122.0(3) . . ?
C15 C17 C18 121.8(3) . . ?
C19 C18 C20 116.3(3) . . ?
C19 C18 C17 122.0(3) . . ?
C20 C18 C17 121.7(3) . . ?
C21 C19 C18 119.8(3) . . ?
C22 C20 C18 120.1(3) . . ?
N3 C21 C19 123.8(3) . . ?
N3 C22 C20 123.4(3) . . ?
N4 C23 C25 123.4(3) . . ?
N4 C24 C26 123.2(3) . . ?
C23 C25 C27 119.7(3) . . ?
C24 C26 C27 119.7(3) . . ?
C25 C27 C26 117.0(3) . . ?
C25 C27 C28 120.9(3) . . ?
C26 C27 C28 122.1(3) . . ?
C29 C28 C30 117.5(3) . . ?
C29 C28 C27 121.3(3) . . ?
C30 C28 C27 121.2(3) . . ?
C31 C29 C28 119.5(3) . . ?
C32 C30 C28 119.5(3) . . ?
N5 C31 C29 123.6(3) . . ?
N5 C32 C30 123.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.078

# start Validation Reply Form

_vrf_PLAT041_complex1            
;
PROBLEM:Calc. and Reported SumFormula Strings Differ ?
RESPONSE:The missing hydrogen atoms of slovent water molecules
are calculated in the formula resulting in the difference.
;

_vrf_PLAT042_complex1            
;
PROBLEM:Calc. and Reported MoietyFormula Strings Differ
RESPONSE:The missing hydrogen atoms of slovent water molecules
are calculated in the moietyformula resulting in the difference.
;

_vrf_PLAT068_complex1            
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... ?
RESPONSE:The missing hydrogen atoms of slovent water molecules
are calculated in the moietyformula resulting in the difference.
;

_vrf_FORMU01_complex1            
;
PROBLEM:There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C32 H31 Cu3 N5 O12
Atom count from the _atom_site data: C32 H23 Cu3 N5 O12
RESPONSE:The missing hydrogen atoms of slovent water molecules
are calculated in the formula resulting in the discrepancy.
;

_vrf_CELLZ01_complex1            
;
PROBLEM:TDifference between formula and atom_site contents detected.
RESPONSE:The missing hydrogen atoms of slovent water molecules
are calculated in the formula resulting in the difference.
;

# Attachment '848389.cif'

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 848389'
#TrackingRef '848389.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28.50 H22.50 Cu2 N4.50 O13.50'
_chemical_formula_sum            'C28.50 H22.50 Cu2 N4.50 O13.50'
_chemical_formula_weight         771.09

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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/c

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

_cell_length_a                   23.039(2)
_cell_length_b                   8.7560(6)
_cell_length_c                   21.7481(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.477(5)
_cell_angle_gamma                90.00
_cell_volume                     4136.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.1500
_cell_measurement_reflns_used    8942
_cell_measurement_theta_min      2.2313
_cell_measurement_theta_max      27.4642

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293.1500
_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  'Saturn70 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25537
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7217
_reflns_number_gt                6027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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. O15 was restrained using
the ISOR command on SHELXL-97 due to its large anisotropical thermal
displacement paramenter.
;

_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^)+(0.1385P)^2^+1.8306P] 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         7217
_refine_ls_number_parameters     480
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.25290(2) 0.62591(5) 0.371934(19) 0.03039(19) Uani 1 1 d . . .
O1 O 0.24745(14) 0.6324(3) 0.46172(13) 0.0392(7) Uani 1 1 d . . .
N1 N 0.26477(18) 0.2248(4) 0.56703(16) 0.0428(8) Uani 1 1 d . . .
C1 C 0.2391(3) 0.6417(5) 0.5843(2) 0.0493(12) Uani 1 1 d . . .
H1 H 0.2335 0.7323 0.5589 0.059 Uiso 1 1 calc R . .
Cu2 Cu 0.19609(3) 0.19685(6) 0.47981(2) 0.0462(2) Uani 1 1 d . . .
O2 O 0.22752(16) 0.3858(3) 0.45085(13) 0.0473(8) Uani 1 1 d . . .
N2 N 0.1274(2) 0.1670(5) 0.39684(19) 0.0570(10) Uani 1 1 d . . .
C2 C 0.2463(2) 0.5031(4) 0.55629(18) 0.0361(9) Uani 1 1 d . . .
O3 O 0.2377(2) 0.6445(4) 0.77835(16) 0.0647(11) Uani 1 1 d . . .
N3 N 0.16060(16) 0.6519(5) 0.32974(17) 0.0429(8) Uani 1 1 d . . .
C3 C 0.25597(19) 0.3706(4) 0.59494(18) 0.0345(9) Uani 1 1 d . . .
O4 O 0.26183(13) 0.3999(3) 0.78580(12) 0.0372(6) Uani 1 1 d . . .
N4 N 0.34219(15) 0.5761(4) 0.41633(15) 0.0376(7) Uani 1 1 d . . .
C4 C 0.2565(2) 0.3812(4) 0.65862(19) 0.0364(9) Uani 1 1 d . . .
H4 H 0.2625 0.2914 0.6844 0.044 Uiso 1 1 calc R . .
O5 O 0.3712(2) 0.0663(6) 0.4935(2) 0.0905(15) Uani 1 1 d . . .
N5 N -0.0809(5) 0.4201(14) 0.4499(6) 0.086(3) Uani 0.50 1 d P . .
C5 C 0.24870(19) 0.5199(4) 0.68571(18) 0.0362(9) Uani 1 1 d . . .
O6 O 0.26920(19) 0.0615(4) 0.46461(17) 0.0683(11) Uani 1 1 d . . .
C6 C 0.2399(3) 0.6511(5) 0.6477(2) 0.0497(12) Uani 1 1 d . . .
H6 H 0.2344 0.7470 0.6655 0.060 Uiso 1 1 calc R . .
O7 O 0.1543(2) 0.0936(5) 0.53233(17) 0.0732(12) Uani 1 1 d . . .
C7 C 0.24017(19) 0.5057(5) 0.48469(19) 0.0377(9) Uani 1 1 d . . .
O8 O 0.1694(2) 0.0108(6) 0.6321(2) 0.0921(15) Uani 1 1 d . . .
C8 C 0.2493(2) 0.5255(5) 0.75545(18) 0.0375(9) Uani 1 1 d . . .
O9 O 0.26862(17) 0.8729(3) 0.36699(14) 0.0504(8) Uani 1 1 d . . .
C9 C 0.3253(2) 0.2154(6) 0.5558(2) 0.0534(12) Uani 1 1 d . . .
H9A H 0.3574 0.1807 0.5963 0.064 Uiso 1 1 calc R . .
H9B H 0.3370 0.3181 0.5449 0.064 Uiso 1 1 calc R . .
O10 O -0.1025(6) 0.5664(12) 0.5201(5) 0.106(4) Uani 0.50 1 d P . .
C10 C 0.3220(3) 0.1030(7) 0.4996(3) 0.0647(15) Uani 1 1 d . . .
O11 O 0.0393(7) 0.0919(18) 0.5762(9) 0.157(6) Uani 0.50 1 d P . .
C11 C 0.2552(3) 0.0894(5) 0.6039(2) 0.0553(13) Uani 1 1 d . . .
H11A H 0.2737 -0.0021 0.5911 0.066 Uiso 1 1 calc R . .
H11B H 0.2757 0.1062 0.6513 0.066 Uiso 1 1 calc R . .
C12 C 0.1888(3) 0.0639(6) 0.5903(3) 0.0655(15) Uani 1 1 d . . .
O13 O 0.4070(4) 0.0428(9) 0.3813(4) 0.154(3) Uani 1 1 d . . .
C13 C 0.0729(3) 0.1210(8) 0.3961(3) 0.0767(19) Uani 1 1 d . . .
H13 H 0.0681 0.0893 0.4359 0.092 Uiso 1 1 calc R . .
O14 O 0.5243(6) -0.042(3) 0.4104(10) 0.218(10) Uani 0.50 1 d P . .
C14 C 0.0214(3) 0.1166(9) 0.3390(3) 0.081(2) Uani 1 1 d . . .
H14 H -0.0174 0.0858 0.3411 0.097 Uiso 1 1 calc R . .
C15 C 0.0269(3) 0.1562(8) 0.2808(2) 0.0676(15) Uani 1 1 d . . .
O16 O 0.3659(6) 0.1886(16) 0.7835(6) 0.125(5) Uani 0.50 1 d P . .
C16 C 0.0854(3) 0.1991(10) 0.2813(3) 0.090(2) Uani 1 1 d . . .
H16 H 0.0918 0.2252 0.2416 0.108 Uiso 1 1 calc R . .
C17 C 0.1342(3) 0.2038(9) 0.3396(2) 0.080(2) Uani 1 1 d . . .
H17 H 0.1737 0.2337 0.3390 0.096 Uiso 1 1 calc R . .
C18 C 0.1206(3) 0.6087(10) 0.3573(3) 0.093(3) Uani 1 1 d . . .
H18 H 0.1360 0.5649 0.3997 0.112 Uiso 1 1 calc R . .
C19 C 0.0577(3) 0.6228(11) 0.3290(3) 0.102(3) Uani 1 1 d . . .
H19 H 0.0314 0.5965 0.3530 0.122 Uiso 1 1 calc R . .
C20 C 0.0334(2) 0.6747(6) 0.2666(2) 0.0514(11) Uani 1 1 d . . .
C21 C 0.0750(3) 0.7265(8) 0.2381(3) 0.0692(16) Uani 1 1 d . . .
H21 H 0.0604 0.7720 0.1961 0.083 Uiso 1 1 calc R . .
C22 C 0.1373(2) 0.7133(7) 0.2699(3) 0.0644(15) Uani 1 1 d . . .
H22 H 0.1648 0.7487 0.2488 0.077 Uiso 1 1 calc R . .
C23 C 0.3800(2) 0.6804(6) 0.4550(3) 0.0719(18) Uani 1 1 d . . .
H23 H 0.3634 0.7769 0.4602 0.086 Uiso 1 1 calc R . .
C24 C 0.4398(3) 0.6549(7) 0.4864(4) 0.079(2) Uani 1 1 d . . .
H24 H 0.4642 0.7343 0.5120 0.095 Uiso 1 1 calc R . .
C25 C 0.46721(19) 0.5156(5) 0.4826(2) 0.0432(10) Uani 1 1 d . . .
C26 C 0.4279(2) 0.4067(6) 0.4446(3) 0.0683(17) Uani 1 1 d . . .
H26 H 0.4430 0.3076 0.4405 0.082 Uiso 1 1 calc R . .
C27 C 0.3674(2) 0.4408(6) 0.4128(3) 0.0626(14) Uani 1 1 d . . .
H27 H 0.3418 0.3637 0.3867 0.075 Uiso 1 1 calc R . .
C28 C -0.0769(10) 0.387(3) 0.3843(10) 0.133(7) Uani 0.50 1 d P . .
H28A H -0.0943 0.4722 0.3548 0.199 Uiso 0.50 1 calc PR . .
H28B H -0.1000 0.2933 0.3669 0.199 Uiso 0.50 1 calc PR . .
H28C H -0.0337 0.3724 0.3879 0.199 Uiso 0.50 1 calc PR . .
C29 C -0.0733(12) 0.290(3) 0.4883(12) 0.143(8) Uani 0.50 1 d P . .
H29A H -0.1137 0.2512 0.4867 0.215 Uiso 0.50 1 calc PR . .
H29B H -0.0489 0.3148 0.5335 0.215 Uiso 0.50 1 calc PR . .
H29C H -0.0519 0.2112 0.4718 0.215 Uiso 0.50 1 calc PR . .
C30 C -0.0904(7) 0.5461(15) 0.4741(7) 0.082(4) Uani 0.50 1 d P . .
H30 H -0.0868 0.6352 0.4507 0.098 Uiso 0.50 1 calc PR . .
O12 O 0.2321(4) 1.0465(5) 0.2588(2) 0.144(3) Uani 1 1 d . . .
O15 O 0.4138(10) 0.698(2) 0.7047(10) 0.186(7) Uani 0.50 1 d PU . .

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 0.0297(3) 0.0428(3) 0.0175(3) 0.00008(17) 0.0063(2) 0.00188(17)
O1 0.0504(18) 0.0473(17) 0.0223(13) 0.0052(12) 0.0153(13) 0.0041(12)
N1 0.057(2) 0.0367(18) 0.0276(17) -0.0051(14) 0.0043(16) 0.0100(15)
C1 0.090(4) 0.031(2) 0.031(2) 0.0052(17) 0.027(2) 0.004(2)
Cu2 0.0571(4) 0.0480(4) 0.0247(3) -0.0035(2) 0.0019(3) 0.0017(2)
O2 0.067(2) 0.0502(18) 0.0227(14) -0.0041(12) 0.0126(14) 0.0017(14)
N2 0.056(3) 0.078(3) 0.031(2) -0.0027(19) 0.0057(18) -0.001(2)
C2 0.052(2) 0.036(2) 0.0206(18) 0.0000(15) 0.0123(17) 0.0029(16)
O3 0.122(3) 0.0448(19) 0.0375(17) 0.0013(14) 0.041(2) 0.0166(18)
N3 0.0297(19) 0.063(2) 0.0324(18) 0.0022(16) 0.0053(15) -0.0006(15)
C3 0.045(2) 0.033(2) 0.0213(18) -0.0031(14) 0.0047(16) 0.0046(15)
O4 0.0470(17) 0.0443(16) 0.0212(13) 0.0054(11) 0.0126(12) 0.0041(12)
N4 0.0314(18) 0.050(2) 0.0266(16) -0.0031(14) 0.0037(13) 0.0041(14)
C4 0.051(3) 0.032(2) 0.0247(19) 0.0032(15) 0.0105(18) 0.0029(15)
O5 0.083(3) 0.104(4) 0.085(3) -0.037(3) 0.028(2) 0.025(3)
N5 0.088(8) 0.083(8) 0.096(8) -0.013(7) 0.042(7) 0.013(6)
C5 0.052(2) 0.034(2) 0.0227(18) 0.0028(15) 0.0116(17) 0.0023(16)
O6 0.079(3) 0.066(2) 0.049(2) -0.0263(18) 0.0072(19) 0.0165(19)
C6 0.093(4) 0.033(2) 0.027(2) -0.0019(17) 0.025(2) 0.007(2)
O7 0.084(3) 0.082(3) 0.0393(19) 0.0148(18) 0.0007(18) -0.027(2)
C7 0.039(2) 0.049(2) 0.025(2) 0.0003(17) 0.0104(17) 0.0086(17)
O8 0.120(4) 0.091(3) 0.054(2) 0.026(2) 0.014(2) -0.022(3)
C8 0.053(3) 0.039(2) 0.0233(19) -0.0002(16) 0.0164(18) -0.0001(17)
O9 0.074(2) 0.0393(17) 0.0332(16) -0.0059(12) 0.0117(15) 0.0010(13)
C9 0.054(3) 0.061(3) 0.036(2) -0.017(2) 0.003(2) 0.014(2)
O10 0.176(11) 0.080(6) 0.095(7) -0.023(5) 0.091(8) -0.038(6)
C10 0.074(4) 0.067(3) 0.045(3) -0.016(3) 0.010(3) 0.021(3)
O11 0.119(10) 0.144(12) 0.245(18) 0.065(12) 0.110(12) 0.007(8)
C11 0.082(4) 0.033(2) 0.033(2) -0.0059(18) -0.004(2) 0.006(2)
C12 0.102(5) 0.042(3) 0.042(3) 0.006(2) 0.010(3) -0.007(3)
O13 0.209(8) 0.134(6) 0.155(6) -0.037(5) 0.106(6) -0.036(5)
C13 0.080(4) 0.109(5) 0.030(3) 0.011(3) 0.002(3) -0.019(3)
O14 0.050(7) 0.35(3) 0.218(19) -0.044(18) 0.003(9) 0.032(11)
C14 0.062(4) 0.130(6) 0.041(3) 0.004(3) 0.002(3) -0.022(3)
C15 0.057(3) 0.100(4) 0.033(3) 0.000(3) -0.001(2) 0.001(3)
O16 0.126(9) 0.163(11) 0.113(8) 0.078(8) 0.078(8) 0.080(8)
C16 0.079(5) 0.160(7) 0.027(3) -0.001(3) 0.011(3) -0.013(4)
C17 0.057(4) 0.145(6) 0.033(3) -0.007(3) 0.008(2) -0.014(3)
C18 0.042(3) 0.176(8) 0.057(4) 0.048(4) 0.010(3) 0.005(4)
C19 0.052(4) 0.184(9) 0.066(4) 0.048(5) 0.015(3) 0.002(4)
C20 0.035(2) 0.070(3) 0.043(3) 0.000(2) 0.006(2) 0.003(2)
C21 0.045(3) 0.096(4) 0.059(3) 0.031(3) 0.007(3) 0.006(3)
C22 0.048(3) 0.087(4) 0.053(3) 0.026(3) 0.010(2) -0.002(2)
C23 0.044(3) 0.052(3) 0.091(4) -0.022(3) -0.014(3) 0.011(2)
C24 0.042(3) 0.054(3) 0.113(5) -0.029(3) -0.012(3) 0.001(2)
C25 0.035(2) 0.049(2) 0.040(2) -0.0024(19) 0.0057(18) 0.0017(17)
C26 0.043(3) 0.052(3) 0.087(4) -0.025(3) -0.008(3) 0.012(2)
C27 0.047(3) 0.054(3) 0.069(3) -0.025(3) -0.005(2) 0.002(2)
C28 0.132(16) 0.18(2) 0.115(14) -0.038(13) 0.074(13) 0.009(13)
C29 0.15(2) 0.118(17) 0.148(19) 0.026(14) 0.035(16) 0.004(13)
C30 0.123(11) 0.069(8) 0.083(9) -0.016(6) 0.073(9) -0.034(7)
O12 0.306(9) 0.049(3) 0.049(3) 0.009(2) 0.023(4) -0.010(4)
O15 0.178(8) 0.188(8) 0.190(8) 0.001(5) 0.058(5) -0.001(5)

_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 O4 1.964(3) 4_565 ?
Cu1 O1 1.999(3) . ?
Cu1 N4 2.007(3) . ?
Cu1 N3 2.028(4) . ?
Cu1 O9 2.202(3) . ?
O1 C7 1.251(5) . ?
N1 C3 1.456(5) . ?
N1 C11 1.489(6) . ?
N1 C9 1.496(7) . ?
N1 Cu2 2.040(3) . ?
C1 C6 1.376(6) . ?
C1 C2 1.393(6) . ?
C1 H1 0.9500 . ?
Cu2 O7 1.945(4) . ?
Cu2 N2 1.981(4) . ?
Cu2 O2 1.991(3) . ?
Cu2 O6 2.173(4) . ?
O2 C7 1.259(5) . ?
N2 C13 1.314(8) . ?
N2 C17 1.346(7) . ?
C2 C3 1.406(5) . ?
C2 C7 1.516(5) . ?
O3 C8 1.223(5) . ?
N3 C18 1.313(7) . ?
N3 C22 1.344(6) . ?
C3 C4 1.384(6) . ?
O4 C8 1.266(5) . ?
O4 Cu1 1.964(3) 4_566 ?
N4 C27 1.332(6) . ?
N4 C23 1.345(6) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
O5 C10 1.227(7) . ?
N5 C30 1.273(17) . ?
N5 C29 1.39(2) . ?
N5 C28 1.49(2) . ?
C5 C6 1.390(6) . ?
C5 C8 1.512(5) . ?
O6 C10 1.254(7) . ?
C6 H6 0.9500 . ?
O7 C12 1.274(6) . ?
O8 C12 1.229(7) . ?
C9 C10 1.552(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O10 C30 1.138(14) . ?
C11 C12 1.473(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.402(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.358(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(9) . ?
C15 C15 1.490(10) 2 ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.377(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(8) . ?
C20 C20 1.464(9) 2 ?
C21 C22 1.375(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.336(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(7) . ?
C25 C25 1.472(8) 3_666 ?
C26 C27 1.367(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?

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
O4 Cu1 O1 174.54(12) 4_565 . ?
O4 Cu1 N4 91.00(13) 4_565 . ?
O1 Cu1 N4 85.66(13) . . ?
O4 Cu1 N3 90.51(13) 4_565 . ?
O1 Cu1 N3 92.35(14) . . ?
N4 Cu1 N3 173.50(15) . . ?
O4 Cu1 O9 89.71(12) 4_565 . ?
O1 Cu1 O9 94.85(12) . . ?
N4 Cu1 O9 94.47(14) . . ?
N3 Cu1 O9 91.86(15) . . ?
C7 O1 Cu1 115.2(3) . . ?
C3 N1 C11 114.0(3) . . ?
C3 N1 C9 112.5(4) . . ?
C11 N1 C9 111.0(4) . . ?
C3 N1 Cu2 108.7(2) . . ?
C11 N1 Cu2 101.4(3) . . ?
C9 N1 Cu2 108.6(3) . . ?
C6 C1 C2 121.8(4) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
O7 Cu2 N2 94.11(17) . . ?
O7 Cu2 O2 151.13(17) . . ?
N2 Cu2 O2 94.93(16) . . ?
O7 Cu2 N1 83.81(16) . . ?
N2 Cu2 N1 177.88(17) . . ?
O2 Cu2 N1 86.75(14) . . ?
O7 Cu2 O6 113.37(19) . . ?
N2 Cu2 O6 102.37(16) . . ?
O2 Cu2 O6 91.31(15) . . ?
N1 Cu2 O6 78.84(14) . . ?
C7 O2 Cu2 123.1(3) . . ?
C13 N2 C17 117.9(5) . . ?
C13 N2 Cu2 121.5(4) . . ?
C17 N2 Cu2 120.4(4) . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 C7 116.9(4) . . ?
C3 C2 C7 124.6(3) . . ?
C18 N3 C22 116.3(4) . . ?
C18 N3 Cu1 123.5(3) . . ?
C22 N3 Cu1 120.2(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 N1 121.3(3) . . ?
C2 C3 N1 119.4(3) . . ?
C8 O4 Cu1 121.3(2) . 4_566 ?
C27 N4 C23 115.8(4) . . ?
C27 N4 Cu1 124.1(3) . . ?
C23 N4 Cu1 120.0(3) . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C30 N5 C29 117.8(16) . . ?
C30 N5 C28 129.9(15) . . ?
C29 N5 C28 112.3(16) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C8 119.7(3) . . ?
C6 C5 C8 121.3(4) . . ?
C10 O6 Cu2 113.2(3) . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C12 O7 Cu2 114.1(4) . . ?
O1 C7 O2 122.8(4) . . ?
O1 C7 C2 116.4(4) . . ?
O2 C7 C2 120.8(4) . . ?
O3 C8 O4 124.8(4) . . ?
O3 C8 C5 120.4(4) . . ?
O4 C8 C5 114.8(3) . . ?
N1 C9 C10 111.1(4) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O5 C10 O6 127.1(5) . . ?
O5 C10 C9 116.5(5) . . ?
O6 C10 C9 116.4(5) . . ?
C12 C11 N1 110.1(4) . . ?
C12 C11 H11A 109.6 . . ?
N1 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
O8 C12 O7 123.2(6) . . ?
O8 C12 C11 121.2(5) . . ?
O7 C12 C11 115.6(5) . . ?
N2 C13 C14 122.8(5) . . ?
N2 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 116.8(5) . . ?
C14 C15 C15 122.1(7) . 2 ?
C16 C15 C15 121.1(6) . 2 ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C17 C16 121.9(6) . . ?
N2 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N3 C18 C19 124.4(5) . . ?
N3 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 116.1(5) . . ?
C19 C20 C20 120.4(6) . 2 ?
C21 C20 C20 123.5(5) . 2 ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N3 C22 C21 122.3(5) . . ?
N3 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 N4 123.2(5) . . ?
C24 C23 H23 118.4 . . ?
N4 C23 H23 118.4 . . ?
C23 C24 C25 121.9(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 114.8(4) . . ?
C26 C25 C25 122.3(5) . 3_666 ?
C24 C25 C25 122.8(5) . 3_666 ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N4 C27 C26 123.7(4) . . ?
N4 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O10 C30 N5 128.8(14) . . ?
O10 C30 H30 115.6 . . ?
N5 C30 H30 115.6 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.114