# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
#TrackingRef '- ZBHAN119109_r.cif'

#====================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             
# Name and address of author for correspondence
;
'Han, Zheng-Bo'
College of Chemistry
liaoning University
Shenyang, 110036
P. R. China
;
_publ_contact_author_phone       86-24-62207849
_publ_contact_author_fax         86-24-62202380
_publ_contact_author_email       ceshzb@lnu.edu.cn
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
Dear Sir or Madam:
Please consider this CIF as a supplmentary data for a manuscript
submitted to Chem. Commun.
Jan 7, 2011
;
#==============================================================
# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?

_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?

_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?

_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          ?

_journal_techeditor_code         ?
_journal_techeditor_notes        ?

_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#=======================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
?
;

loop_
_publ_author_name
_publ_author_address

'Zheng-Bo Han'
;
College of Chemistry
Liaoning University
Shenyang 110036
People's Republic of China
;
'Ming-Yang Zhang'
;
College of Chemistry
Liaoning University
Shenyang 110036
People's Republic of China
;
'Da-Qiang Yuan'
;
Department of Chemistry
Texas A & M University
PO Box 30012 College Station
TX 77842-3012 (USA)
;
_publ_contact_author_name        'Han, Zheng-Bo'

#==============================================

data_2
_database_code_depnum_ccdc_archive 'CCDC 804425'
#TrackingRef '- ZBHAN119109_r.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H60 Cu3 N10 O22'
_chemical_formula_weight         1343.70

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   C2/c

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

_cell_length_a                   39.005(6)
_cell_length_b                   17.221(3)
_cell_length_c                   16.817(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.326(3)
_cell_angle_gamma                90.00
_cell_volume                     11287(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5544
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7642
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            31213
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         26.12
_reflns_number_total             11000
_reflns_number_gt                8080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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^)+(0.0812P)^2^+33.7453P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11000
_refine_ls_number_parameters     755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1649
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.217367(12) 0.02540(3) 0.46286(3) 0.03042(14) Uani 1 1 d . . .
Cu2 Cu 0.271197(13) -0.02472(3) 0.55042(3) 0.03015(14) Uani 1 1 d . . .
Cu3 Cu -0.004477(15) -0.24717(4) 0.53643(4) 0.0581(2) Uani 1 1 d . . .
C1 C 0.30362(11) 0.1983(2) 0.6656(2) 0.0349(9) Uani 1 1 d . . .
C2 C 0.35359(11) 0.1371(3) 0.7305(3) 0.0418(10) Uani 1 1 d . . .
C3 C 0.35747(11) 0.1876(2) 0.5956(3) 0.0387(10) Uani 1 1 d . . .
C4 C 0.30751(12) 0.2503(2) 0.5315(2) 0.0385(10) Uani 1 1 d . . .
H4A H 0.3226 0.2903 0.5122 0.046 Uiso 1 1 calc R . .
H4B H 0.2866 0.2755 0.5472 0.046 Uiso 1 1 calc R . .
C5 C 0.29886(12) 0.1939(2) 0.4642(3) 0.0393(10) Uani 1 1 d . . .
H5A H 0.2859 0.2216 0.4226 0.047 Uiso 1 1 calc R . .
H5B H 0.3201 0.1767 0.4419 0.047 Uiso 1 1 calc R . .
C6 C 0.27857(11) 0.1231(2) 0.4870(2) 0.0345(9) Uani 1 1 d . . .
C7 C 0.30139(11) 0.1504(2) 0.8030(2) 0.0369(10) Uani 1 1 d . . .
H7A H 0.2817 0.1849 0.8035 0.044 Uiso 1 1 calc R . .
H7B H 0.3160 0.1614 0.8497 0.044 Uiso 1 1 calc R . .
C8 C 0.28932(11) 0.0669(2) 0.8058(3) 0.0384(10) Uani 1 1 d . . .
H8A H 0.2733 0.0575 0.7612 0.046 Uiso 1 1 calc R . .
H8B H 0.3088 0.0328 0.8002 0.046 Uiso 1 1 calc R . .
C9 C 0.27206(11) 0.0476(2) 0.8823(2) 0.0330(9) Uani 1 1 d . . .
C10 C 0.40562(11) 0.1153(3) 0.6593(3) 0.0555(13) Uani 1 1 d . . .
H10A H 0.4127 0.1142 0.6046 0.067 Uiso 1 1 calc R . .
H10B H 0.4049 0.0622 0.6781 0.067 Uiso 1 1 calc R . .
C11 C 0.43194(14) 0.1597(4) 0.7092(4) 0.0725(18) Uani 1 1 d . . .
H11A H 0.4488 0.1231 0.7308 0.087 Uiso 1 1 calc R . .
H11B H 0.4206 0.1827 0.7538 0.087 Uiso 1 1 calc R . .
C12 C 0.45053(13) 0.2230(4) 0.6664(4) 0.0602(14) Uani 1 1 d . . .
C13 C 0.13878(12) -0.2208(3) 0.4179(3) 0.0443(11) Uani 1 1 d . . .
C14 C 0.13401(12) -0.1623(3) 0.2855(3) 0.0494(12) Uani 1 1 d . . .
C15 C 0.19022(12) -0.2022(2) 0.3407(3) 0.0394(10) Uani 1 1 d . . .
C16 C 0.19452(12) -0.2592(2) 0.4741(3) 0.0399(10) Uani 1 1 d . . .
H16A H 0.2173 -0.2702 0.4560 0.048 Uiso 1 1 calc R . .
H16B H 0.1846 -0.3078 0.4910 0.048 Uiso 1 1 calc R . .
C17 C 0.19752(13) -0.2045(2) 0.5449(3) 0.0429(10) Uani 1 1 d . . .
H17A H 0.1747 -0.1947 0.5637 0.051 Uiso 1 1 calc R . .
H17B H 0.2107 -0.2300 0.5875 0.051 Uiso 1 1 calc R . .
C18 C 0.21430(12) -0.1274(2) 0.5274(2) 0.0353(9) Uani 1 1 d . . .
C19 C 0.08349(13) -0.1713(4) 0.3703(4) 0.0662(16) Uani 1 1 d . . .
H19A H 0.0755 -0.1285 0.3370 0.079 Uiso 1 1 calc R . .
H19B H 0.0808 -0.1564 0.4254 0.079 Uiso 1 1 calc R . .
C20 C 0.06151(15) -0.2421(4) 0.3518(4) 0.0770(18) Uani 1 1 d . . .
H20A H 0.0754 -0.2882 0.3605 0.092 Uiso 1 1 calc R . .
H20B H 0.0544 -0.2409 0.2959 0.092 Uiso 1 1 calc R . .
C21 C 0.02976(14) -0.2488(4) 0.4009(4) 0.0708(18) Uani 1 1 d . . .
C22 C 0.18507(13) -0.1566(3) 0.2027(3) 0.0481(12) Uani 1 1 d . . .
H22A H 0.1688 -0.1658 0.1586 0.058 Uiso 1 1 calc R . .
H22B H 0.2048 -0.1898 0.1959 0.058 Uiso 1 1 calc R . .
C23 C 0.19605(13) -0.0733(2) 0.2029(3) 0.0438(11) Uani 1 1 d . . .
H23A H 0.2115 -0.0639 0.2486 0.053 Uiso 1 1 calc R . .
H23B H 0.1761 -0.0403 0.2080 0.053 Uiso 1 1 calc R . .
C24 C 0.21413(12) -0.0517(2) 0.1265(2) 0.0375(10) Uani 1 1 d . . .
C25 C 0.30169(12) -0.1044(2) 0.6996(3) 0.0413(10) Uani 1 1 d . . .
H25A H 0.2784 -0.1121 0.7071 0.050 Uiso 1 1 calc R . .
C26 C 0.32489(12) -0.1296(3) 0.7577(3) 0.0463(11) Uani 1 1 d . . .
H26A H 0.3170 -0.1529 0.8034 0.056 Uiso 1 1 calc R . .
C27 C 0.35945(12) -0.1207(3) 0.7491(3) 0.0467(11) Uani 1 1 d . . .
C28 C 0.36912(13) -0.0866(3) 0.6782(3) 0.0558(13) Uani 1 1 d . . .
H28A H 0.3922 -0.0809 0.6680 0.067 Uiso 1 1 calc R . .
C29 C 0.34447(13) -0.0615(3) 0.6235(3) 0.0501(12) Uani 1 1 d . . .
H29A H 0.3516 -0.0377 0.5773 0.060 Uiso 1 1 calc R . .
C30 C 0.38572(15) -0.1468(4) 0.8125(4) 0.0721(17) Uani 1 1 d . . .
H30A H 0.3735 -0.1637 0.8585 0.087 Uiso 1 1 calc R . .
H30B H 0.3976 -0.1917 0.7924 0.087 Uiso 1 1 calc R . .
C31 C 0.4116(2) -0.0893(6) 0.8391(5) 0.117(3) Uani 1 1 d . . .
H31A H 0.4318 -0.1176 0.8578 0.141 Uiso 1 1 calc R . .
H31B H 0.4179 -0.0600 0.7927 0.141 Uiso 1 1 calc R . .
C32 C 0.4040(3) -0.0371(5) 0.8968(6) 0.142(4) Uani 1 1 d . . .
H32A H 0.4016 -0.0657 0.9460 0.170 Uiso 1 1 calc R . .
H32B H 0.3816 -0.0151 0.8827 0.170 Uiso 1 1 calc R . .
C33 C 0.4289(2) 0.0310(5) 0.9143(4) 0.094(2) Uani 1 1 d . . .
C34 C 0.4639(3) 0.0231(4) 0.9087(6) 0.120(3) Uani 1 1 d . . .
H34A H 0.4732 -0.0250 0.8966 0.144 Uiso 1 1 calc R . .
C35 C 0.4859(2) 0.0888(4) 0.9214(5) 0.097(2) Uani 1 1 d . . .
H35A H 0.5094 0.0827 0.9169 0.117 Uiso 1 1 calc R . .
C36 C 0.43924(15) 0.1621(4) 0.9437(3) 0.0657(15) Uani 1 1 d . . .
H36A H 0.4297 0.2102 0.9553 0.079 Uiso 1 1 calc R . .
C37 C 0.41728(19) 0.1009(4) 0.9323(4) 0.082(2) Uani 1 1 d . . .
H37A H 0.3939 0.1084 0.9372 0.098 Uiso 1 1 calc R . .
C39 C -0.0271(2) -0.0915(5) 0.4883(9) 0.175(6) Uani 1 1 d . . .
H39A H -0.0041 -0.0796 0.4997 0.210 Uiso 1 1 calc R . .
C40 C -0.0488(3) -0.0323(5) 0.4598(9) 0.179(6) Uani 1 1 d . . .
H40A H -0.0399 0.0174 0.4538 0.215 Uiso 1 1 calc R . .
C41 C -0.08155(16) -0.0445(4) 0.4412(4) 0.0749(17) Uani 1 1 d . . .
C42 C -0.09210(16) -0.1171(4) 0.4533(4) 0.0784(19) Uani 1 1 d . . .
H42A H -0.1149 -0.1299 0.4418 0.094 Uiso 1 1 calc R . .
C43 C -0.07002(15) -0.1736(4) 0.4822(4) 0.0703(16) Uani 1 1 d . . .
H43A H -0.0788 -0.2231 0.4900 0.084 Uiso 1 1 calc R . .
C44 C -0.10545(17) 0.0181(4) 0.4048(5) 0.093(2) Uani 1 1 d . . .
H44A H -0.1228 -0.0073 0.3709 0.112 Uiso 1 1 calc R . .
H44B H -0.1172 0.0432 0.4476 0.112 Uiso 1 1 calc R . .
C45 C -0.08920(17) 0.0772(5) 0.3588(4) 0.101(3) Uani 1 1 d . . .
H45A H -0.0775 0.0518 0.3161 0.122 Uiso 1 1 calc R . .
H45B H -0.0718 0.1022 0.3928 0.122 Uiso 1 1 calc R . .
C46 C -0.11196(16) 0.1391(4) 0.3230(4) 0.083(2) Uani 1 1 d . . .
H46A H -0.0976 0.1811 0.3052 0.099 Uiso 1 1 calc R . .
H46B H -0.1260 0.1596 0.3643 0.099 Uiso 1 1 calc R . .
C47 C -0.13575(13) 0.1135(3) 0.2526(3) 0.0538(13) Uani 1 1 d . . .
C48 C -0.12379(14) 0.0784(5) 0.1856(4) 0.087(2) Uani 1 1 d . . .
H48A H -0.1004 0.0696 0.1815 0.105 Uiso 1 1 calc R . .
C49 C -0.14633(13) 0.0566(4) 0.1247(3) 0.0710(17) Uani 1 1 d . . .
H49A H -0.1376 0.0315 0.0809 0.085 Uiso 1 1 calc R . .
C50 C -0.19096(12) 0.1045(2) 0.1895(3) 0.0418(10) Uani 1 1 d . . .
H50A H -0.2143 0.1148 0.1915 0.050 Uiso 1 1 calc R . .
C51 C -0.17025(12) 0.1266(3) 0.2528(3) 0.0461(11) Uani 1 1 d . . .
H51A H -0.1797 0.1508 0.2962 0.055 Uiso 1 1 calc R . .
N1 N 0.31085(9) -0.06947(19) 0.6332(2) 0.0373(8) Uani 1 1 d . . .
N2 N 0.47376(12) 0.1581(3) 0.9393(3) 0.0634(12) Uani 1 1 d . . .
N3 N -0.03723(11) -0.1619(3) 0.4996(3) 0.0659(13) Uani 1 1 d . . .
N4 N -0.17982(9) 0.0692(2) 0.1251(2) 0.0388(8) Uani 1 1 d . . .
N5 N 0.32411(9) 0.21313(18) 0.6018(2) 0.0327(7) Uani 1 1 d . . .
N6 N 0.32065(9) 0.16459(19) 0.7305(2) 0.0340(8) Uani 1 1 d . . .
N7 N 0.37101(9) 0.1490(2) 0.6611(2) 0.0409(9) Uani 1 1 d . . .
N8 N 0.17350(9) -0.22766(18) 0.4075(2) 0.0351(8) Uani 1 1 d . . .
N9 N 0.12034(10) -0.1852(3) 0.3572(2) 0.0516(10) Uani 1 1 d . . .
N10 N 0.16889(9) -0.1759(2) 0.2793(2) 0.0435(9) Uani 1 1 d . . .
O1 O 0.24899(8) 0.11621(16) 0.45730(19) 0.0419(7) Uani 1 1 d . . .
O2 O 0.29358(8) 0.07477(16) 0.53291(19) 0.0426(7) Uani 1 1 d . . .
O3 O 0.24264(8) 0.01871(17) 0.87587(17) 0.0421(7) Uani 1 1 d . . .
O4 O 0.28859(8) 0.06045(18) 0.94686(17) 0.0443(7) Uani 1 1 d . . .
O5 O 0.45600(12) 0.2854(3) 0.7005(3) 0.0981(16) Uani 1 1 d . . .
O6 O 0.46022(9) 0.2045(2) 0.5980(2) 0.0605(10) Uani 1 1 d . . .
O7 O 0.27366(8) 0.21541(19) 0.6660(2) 0.0492(8) Uani 1 1 d . . .
O8 O 0.36671(9) 0.1039(2) 0.7868(2) 0.0651(11) Uani 1 1 d . . .
O9 O 0.37312(8) 0.1982(2) 0.5361(2) 0.0559(9) Uani 1 1 d . . .
O10 O 0.19736(8) -0.07829(17) 0.48658(19) 0.0433(7) Uani 1 1 d . . .
O11 O 0.24399(8) -0.11804(16) 0.55666(19) 0.0438(7) Uani 1 1 d . . .
O12 O 0.02974(9) -0.2087(3) 0.4644(3) 0.0675(11) Uani 1 1 d . . .
O13 O 0.00720(12) -0.2950(4) 0.3815(3) 0.113(2) Uani 1 1 d . . .
O14 O 0.19809(8) -0.06601(17) 0.06062(19) 0.0456(8) Uani 1 1 d . . .
O15 O 0.24246(8) -0.01989(18) 0.13467(18) 0.0458(8) Uani 1 1 d . . .
O16 O 0.12567(9) -0.2436(2) 0.4772(2) 0.0637(10) Uani 1 1 d . . .
O17 O 0.11661(10) -0.1345(3) 0.2321(3) 0.0789(13) Uani 1 1 d . . .
O18 O 0.22071(8) -0.2062(2) 0.3353(2) 0.0533(9) Uani 1 1 d . . .
O1W O 0.01602(11) -0.1707(3) 0.6446(3) 0.0836(13) Uani 1 1 d . . .
O2W O 0.0343(3) -0.0044(8) 0.3190(8) 0.134(4) Uiso 0.50 1 d P . .
O5W O 0.4550(4) -0.0457(9) 0.6489(10) 0.353(8) Uiso 1 1 d . . .
O4W O 0.0000 -0.3847(7) 0.2500 0.168(4) Uiso 1 2 d S . .
O3W O 0.0000 -0.0249(9) 0.2500 0.218(6) Uiso 1 2 d S . .
O6W O -0.0096(8) -0.1172(15) 0.279(2) 0.303(14) Uiso 0.50 1 d P . .

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 0.0381(3) 0.0257(2) 0.0279(3) -0.00230(19) 0.0064(2) 0.00467(19)
Cu2 0.0399(3) 0.0251(2) 0.0257(3) -0.00080(18) 0.0048(2) 0.00265(19)
Cu3 0.0420(3) 0.0708(4) 0.0628(4) 0.0168(3) 0.0184(3) -0.0072(3)
C1 0.047(3) 0.0252(19) 0.033(2) 0.0003(17) 0.0135(19) -0.0042(17)
C2 0.040(2) 0.045(2) 0.041(3) 0.004(2) 0.007(2) -0.007(2)
C3 0.042(2) 0.041(2) 0.034(2) -0.0039(18) 0.010(2) -0.0144(19)
C4 0.055(3) 0.029(2) 0.033(2) 0.0029(17) 0.008(2) -0.0042(18)
C5 0.050(3) 0.039(2) 0.030(2) 0.0052(18) 0.0063(19) -0.0085(19)
C6 0.048(3) 0.028(2) 0.028(2) -0.0001(17) 0.0086(19) -0.0001(17)
C7 0.047(2) 0.035(2) 0.030(2) -0.0016(17) 0.0190(19) -0.0040(18)
C8 0.046(2) 0.038(2) 0.032(2) -0.0048(18) 0.0146(19) -0.0114(19)
C9 0.045(2) 0.0236(18) 0.031(2) 0.0025(16) 0.0113(19) -0.0014(16)
C10 0.036(3) 0.075(3) 0.056(3) 0.007(3) 0.016(2) -0.002(2)
C11 0.046(3) 0.116(5) 0.057(4) 0.023(3) 0.007(3) -0.017(3)
C12 0.035(3) 0.090(4) 0.057(4) 0.009(3) 0.009(2) -0.006(3)
C13 0.047(3) 0.046(3) 0.041(3) 0.000(2) 0.015(2) -0.012(2)
C14 0.047(3) 0.061(3) 0.041(3) 0.012(2) 0.009(2) -0.013(2)
C15 0.047(3) 0.033(2) 0.038(2) 0.0022(18) 0.015(2) -0.0085(19)
C16 0.051(3) 0.030(2) 0.040(2) 0.0061(18) 0.007(2) -0.0002(18)
C17 0.062(3) 0.036(2) 0.031(2) 0.0058(18) 0.007(2) -0.012(2)
C18 0.050(3) 0.030(2) 0.027(2) -0.0016(17) 0.0129(19) -0.0030(18)
C19 0.043(3) 0.089(4) 0.068(4) 0.018(3) 0.020(3) 0.002(3)
C20 0.054(3) 0.115(5) 0.063(4) 0.005(4) 0.017(3) -0.023(3)
C21 0.040(3) 0.116(5) 0.057(4) 0.032(4) 0.010(3) -0.010(3)
C22 0.064(3) 0.044(3) 0.038(3) -0.005(2) 0.018(2) -0.005(2)
C23 0.059(3) 0.037(2) 0.036(2) -0.0036(19) 0.013(2) -0.005(2)
C24 0.052(3) 0.034(2) 0.028(2) 0.0062(17) 0.0088(19) 0.0019(19)
C25 0.047(3) 0.039(2) 0.038(2) 0.0021(19) 0.009(2) -0.0014(19)
C26 0.059(3) 0.047(3) 0.033(2) 0.003(2) 0.001(2) -0.002(2)
C27 0.053(3) 0.043(2) 0.044(3) -0.002(2) -0.005(2) -0.003(2)
C28 0.042(3) 0.058(3) 0.068(4) 0.006(3) 0.004(3) -0.007(2)
C29 0.055(3) 0.049(3) 0.047(3) 0.010(2) 0.008(2) -0.003(2)
C30 0.062(4) 0.091(4) 0.062(4) 0.006(3) -0.016(3) 0.000(3)
C31 0.100(6) 0.175(9) 0.074(5) -0.012(6) -0.017(4) -0.056(6)
C32 0.219(11) 0.093(6) 0.119(8) -0.027(5) 0.080(8) -0.073(7)
C33 0.112(6) 0.101(6) 0.071(5) -0.011(4) 0.042(4) -0.029(5)
C34 0.168(9) 0.065(5) 0.130(8) -0.027(5) 0.054(7) -0.002(5)
C35 0.104(6) 0.072(4) 0.119(6) -0.016(4) 0.051(5) -0.005(4)
C36 0.062(4) 0.081(4) 0.055(3) -0.020(3) 0.005(3) -0.010(3)
C37 0.091(5) 0.104(5) 0.052(4) -0.023(4) 0.017(3) -0.021(4)
C39 0.073(5) 0.089(6) 0.356(19) 0.052(9) -0.060(8) -0.026(5)
C40 0.111(7) 0.066(5) 0.353(19) 0.044(8) -0.073(9) -0.019(5)
C41 0.053(3) 0.082(4) 0.090(5) 0.007(4) 0.006(3) -0.004(3)
C42 0.057(4) 0.105(5) 0.073(4) 0.023(4) -0.005(3) -0.016(4)
C43 0.063(4) 0.081(4) 0.067(4) 0.015(3) -0.003(3) -0.018(3)
C44 0.065(4) 0.093(5) 0.123(7) 0.010(5) 0.009(4) -0.001(4)
C45 0.067(4) 0.167(8) 0.069(5) 0.034(5) -0.013(4) -0.017(5)
C46 0.063(4) 0.116(5) 0.067(4) 0.015(4) -0.022(3) -0.025(4)
C47 0.053(3) 0.065(3) 0.042(3) 0.012(2) -0.007(2) -0.014(2)
C48 0.034(3) 0.154(7) 0.074(4) -0.009(4) 0.001(3) 0.002(4)
C49 0.043(3) 0.123(5) 0.047(3) -0.022(3) 0.006(2) 0.004(3)
C50 0.047(3) 0.036(2) 0.043(3) -0.0055(19) 0.001(2) 0.0047(19)
C51 0.057(3) 0.041(2) 0.040(3) -0.006(2) -0.004(2) -0.004(2)
N1 0.047(2) 0.0305(18) 0.0350(19) -0.0030(15) 0.0045(16) 0.0002(15)
N2 0.066(3) 0.066(3) 0.061(3) -0.016(2) 0.024(2) -0.003(2)
N3 0.047(3) 0.070(3) 0.081(4) 0.012(3) 0.011(2) -0.010(2)
N4 0.041(2) 0.0380(19) 0.037(2) 0.0033(16) 0.0021(16) -0.0049(16)
N5 0.042(2) 0.0283(16) 0.0284(18) 0.0011(14) 0.0099(15) -0.0067(14)
N6 0.0383(19) 0.0350(18) 0.0298(18) 0.0031(14) 0.0139(15) -0.0036(14)
N7 0.0317(19) 0.053(2) 0.039(2) 0.0080(17) 0.0122(16) -0.0032(16)
N8 0.044(2) 0.0314(17) 0.0314(19) 0.0005(14) 0.0140(16) -0.0066(14)
N9 0.036(2) 0.070(3) 0.049(2) 0.017(2) 0.0138(18) -0.0045(19)
N10 0.045(2) 0.048(2) 0.039(2) 0.0081(17) 0.0171(17) -0.0084(17)
O1 0.0443(18) 0.0295(15) 0.0517(19) 0.0051(13) -0.0014(15) -0.0010(13)
O2 0.0483(18) 0.0323(15) 0.0469(18) 0.0075(14) 0.0004(14) -0.0044(13)
O3 0.0460(18) 0.0489(18) 0.0320(16) 0.0061(13) 0.0090(13) -0.0121(14)
O4 0.0522(19) 0.0531(18) 0.0284(16) 0.0026(14) 0.0101(14) -0.0157(15)
O5 0.088(3) 0.109(4) 0.099(4) -0.022(3) 0.036(3) -0.028(3)
O6 0.047(2) 0.075(2) 0.061(2) 0.0128(19) 0.0191(18) -0.0136(18)
O7 0.0434(19) 0.0545(19) 0.051(2) 0.0124(16) 0.0152(15) 0.0093(15)
O8 0.044(2) 0.102(3) 0.050(2) 0.034(2) 0.0059(16) 0.0021(19)
O9 0.0476(19) 0.082(2) 0.0391(19) 0.0107(17) 0.0187(16) -0.0092(17)
O10 0.0498(18) 0.0352(16) 0.0449(18) 0.0061(14) 0.0012(15) -0.0036(14)
O11 0.0495(19) 0.0291(15) 0.053(2) 0.0056(14) 0.0003(15) -0.0023(13)
O12 0.045(2) 0.092(3) 0.067(3) 0.032(2) 0.0195(19) 0.0008(19)
O13 0.066(3) 0.189(6) 0.084(4) 0.011(4) 0.010(3) -0.054(3)
O14 0.0529(19) 0.0453(17) 0.0397(18) 0.0069(14) 0.0137(15) -0.0126(14)
O15 0.0516(19) 0.0543(19) 0.0322(17) 0.0097(14) 0.0108(14) -0.0085(15)
O16 0.053(2) 0.090(3) 0.050(2) 0.020(2) 0.0244(17) -0.0141(19)
O17 0.056(2) 0.119(4) 0.062(3) 0.040(3) 0.001(2) -0.009(2)
O18 0.0428(19) 0.060(2) 0.058(2) 0.0131(17) 0.0211(16) 0.0000(16)
O1W 0.074(3) 0.091(3) 0.086(3) -0.001(2) 0.008(2) -0.026(2)

_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 O3 1.951(3) 6 ?
Cu1 O14 1.964(3) 6_556 ?
Cu1 O1 1.996(3) . ?
Cu1 O10 1.995(3) . ?
Cu1 N4 2.174(4) 2 ?
Cu1 Cu2 2.6592(7) . ?
Cu2 O11 1.931(3) . ?
Cu2 O2 1.951(3) . ?
Cu2 O4 1.992(3) 6 ?
Cu2 O15 1.996(3) 6_556 ?
Cu2 N1 2.179(4) . ?
Cu3 O6 1.943(3) 3_445 ?
Cu3 O12 1.954(3) . ?
Cu3 N3 2.026(5) . ?
Cu3 N2 2.055(5) 4_546 ?
Cu3 O1W 2.358(5) . ?
C1 O7 1.206(5) . ?
C1 N6 1.383(5) . ?
C1 N5 1.386(5) . ?
C2 O8 1.203(5) . ?
C2 N6 1.370(6) . ?
C2 N7 1.389(6) . ?
C3 O9 1.208(5) . ?
C3 N7 1.374(6) . ?
C3 N5 1.381(5) . ?
C4 N5 1.472(5) . ?
C4 C5 1.520(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.512(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.244(5) . ?
C6 O2 1.263(5) . ?
C7 N6 1.477(5) . ?
C7 C8 1.513(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.513(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O3 1.251(5) . ?
C9 O4 1.260(5) . ?
C10 N7 1.470(6) . ?
C10 C11 1.507(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.509(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O5 1.233(7) . ?
C12 O6 1.267(7) . ?
C13 O16 1.204(5) . ?
C13 N9 1.370(6) . ?
C13 N8 1.377(6) . ?
C14 O17 1.202(6) . ?
C14 N10 1.388(6) . ?
C14 N9 1.395(6) . ?
C15 O18 1.198(5) . ?
C15 N10 1.376(6) . ?
C15 N8 1.393(5) . ?
C16 N8 1.465(6) . ?
C16 C17 1.519(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.515(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O11 1.250(5) . ?
C18 O10 1.259(5) . ?
C19 N9 1.483(6) . ?
C19 C20 1.516(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.521(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O13 1.221(8) . ?
C21 O12 1.271(8) . ?
C22 N10 1.494(5) . ?
C22 C23 1.497(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.537(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O15 1.236(5) . ?
C24 O14 1.274(5) . ?
C25 N1 1.330(5) . ?
C25 C26 1.374(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.370(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.394(7) . ?
C27 C30 1.517(7) . ?
C28 C29 1.374(7) . ?
C28 H28A 0.9300 . ?
C29 N1 1.335(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.470(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.364(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.544(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C37 1.326(10) . ?
C33 C34 1.380(11) . ?
C34 C35 1.431(10) . ?
C34 H34A 0.9300 . ?
C35 N2 1.323(8) . ?
C35 H35A 0.9300 . ?
C36 N2 1.353(7) . ?
C36 C37 1.367(8) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C39 N3 1.293(9) . ?
C39 C40 1.398(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.320(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.334(9) . ?
C41 C44 1.536(9) . ?
C42 C43 1.374(9) . ?
C42 H42A 0.9300 . ?
C43 N3 1.316(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.440(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.498(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.538(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C51 1.365(7) . ?
C47 C48 1.376(8) . ?
C48 C49 1.375(8) . ?
C48 H48A 0.9300 . ?
C49 N4 1.325(6) . ?
C49 H49A 0.9300 . ?
C50 N4 1.330(6) . ?
C50 C51 1.364(6) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
N2 Cu3 2.055(5) 4_556 ?
N4 Cu1 2.174(4) 2 ?
O3 Cu1 1.951(3) 6_556 ?
O4 Cu2 1.992(3) 6_556 ?
O6 Cu3 1.943(3) 3 ?
O14 Cu1 1.964(3) 6 ?
O15 Cu2 1.996(3) 6 ?
O3W O6W 1.71(2) 2 ?
O3W O6W 1.71(2) . ?
O3W O2W 1.769(13) 2 ?
O6W O6W 1.25(6) 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
O3 Cu1 O14 171.33(13) 6 6_556 ?
O3 Cu1 O1 86.44(13) 6 . ?
O14 Cu1 O1 91.06(13) 6_556 . ?
O3 Cu1 O10 90.86(13) 6 . ?
O14 Cu1 O10 89.15(13) 6_556 . ?
O1 Cu1 O10 163.28(12) . . ?
O3 Cu1 N4 88.38(13) 6 2 ?
O14 Cu1 N4 100.13(13) 6_556 2 ?
O1 Cu1 N4 95.54(13) . 2 ?
O10 Cu1 N4 100.87(13) . 2 ?
O3 Cu1 Cu2 82.95(9) 6 . ?
O14 Cu1 Cu2 88.42(10) 6_556 . ?
O1 Cu1 Cu2 78.74(9) . . ?
O10 Cu1 Cu2 84.56(9) . . ?
N4 Cu1 Cu2 169.87(10) 2 . ?
O11 Cu2 O2 171.68(13) . . ?
O11 Cu2 O4 89.88(14) . 6 ?
O2 Cu2 O4 88.22(13) . 6 ?
O11 Cu2 O15 87.48(13) . 6_556 ?
O2 Cu2 O15 92.11(13) . 6_556 ?
O4 Cu2 O15 163.87(13) 6 6_556 ?
O11 Cu2 N1 92.77(13) . . ?
O2 Cu2 N1 95.55(13) . . ?
O4 Cu2 N1 101.02(13) 6 . ?
O15 Cu2 N1 95.00(13) 6_556 . ?
O11 Cu2 Cu1 82.93(9) . . ?
O2 Cu2 Cu1 88.82(9) . . ?
O4 Cu2 Cu1 84.57(9) 6 . ?
O15 Cu2 Cu1 79.31(10) 6_556 . ?
N1 Cu2 Cu1 172.98(10) . . ?
O6 Cu3 O12 172.73(19) 3_445 . ?
O6 Cu3 N3 91.23(17) 3_445 . ?
O12 Cu3 N3 90.18(17) . . ?
O6 Cu3 N2 88.52(17) 3_445 4_546 ?
O12 Cu3 N2 89.12(16) . 4_546 ?
N3 Cu3 N2 172.3(2) . 4_546 ?
O6 Cu3 O1W 93.07(16) 3_445 . ?
O12 Cu3 O1W 94.03(18) . . ?
N3 Cu3 O1W 91.22(19) . . ?
N2 Cu3 O1W 96.48(19) 4_546 . ?
O7 C1 N6 122.2(4) . . ?
O7 C1 N5 123.3(4) . . ?
N6 C1 N5 114.5(4) . . ?
O8 C2 N6 122.2(4) . . ?
O8 C2 N7 121.7(4) . . ?
N6 C2 N7 116.2(4) . . ?
O9 C3 N7 123.1(4) . . ?
O9 C3 N5 121.6(4) . . ?
N7 C3 N5 115.2(4) . . ?
N5 C4 C5 113.4(3) . . ?
N5 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N5 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 115.4(3) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
O1 C6 O2 125.6(4) . . ?
O1 C6 C5 117.5(4) . . ?
O2 C6 C5 116.9(4) . . ?
N6 C7 C8 110.6(3) . . ?
N6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 112.6(3) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O3 C9 O4 125.4(4) . . ?
O3 C9 C8 116.9(4) . . ?
O4 C9 C8 117.7(4) . . ?
N7 C10 C11 113.2(5) . . ?
N7 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N7 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 115.4(5) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
O5 C12 O6 126.1(5) . . ?
O5 C12 C11 119.1(6) . . ?
O6 C12 C11 114.7(6) . . ?
O16 C13 N9 122.4(4) . . ?
O16 C13 N8 122.0(5) . . ?
N9 C13 N8 115.6(4) . . ?
O17 C14 N10 122.4(4) . . ?
O17 C14 N9 122.2(5) . . ?
N10 C14 N9 115.3(4) . . ?
O18 C15 N10 122.2(4) . . ?
O18 C15 N8 122.8(4) . . ?
N10 C15 N8 114.9(4) . . ?
N8 C16 C17 113.1(3) . . ?
N8 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N8 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 114.3(3) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
O11 C18 O10 125.9(4) . . ?
O11 C18 C17 115.9(4) . . ?
O10 C18 C17 118.2(4) . . ?
N9 C19 C20 112.5(5) . . ?
N9 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N9 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 114.5(6) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O13 C21 O12 123.6(5) . . ?
O13 C21 C20 119.8(7) . . ?
O12 C21 C20 116.4(6) . . ?
N10 C22 C23 110.0(4) . . ?
N10 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
N10 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 111.8(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
O15 C24 O14 126.0(4) . . ?
O15 C24 C23 116.9(4) . . ?
O14 C24 C23 117.0(4) . . ?
N1 C25 C26 123.2(4) . . ?
N1 C25 H25A 118.4 . . ?
C26 C25 H25A 118.4 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 116.0(4) . . ?
C26 C27 C30 122.1(5) . . ?
C28 C27 C30 121.8(5) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
N1 C29 C28 123.4(5) . . ?
N1 C29 H29A 118.3 . . ?
C28 C29 H29A 118.3 . . ?
C31 C30 C27 116.7(6) . . ?
C31 C30 H30A 108.1 . . ?
C27 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C27 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C32 C31 C30 119.6(8) . . ?
C32 C31 H31A 107.4 . . ?
C30 C31 H31A 107.4 . . ?
C32 C31 H31B 107.4 . . ?
C30 C31 H31B 107.4 . . ?
H31A C31 H31B 106.9 . . ?
C31 C32 C33 118.8(8) . . ?
C31 C32 H32A 107.6 . . ?
C33 C32 H32A 107.6 . . ?
C31 C32 H32B 107.6 . . ?
C33 C32 H32B 107.6 . . ?
H32A C32 H32B 107.0 . . ?
C37 C33 C34 117.0(7) . . ?
C37 C33 C32 121.0(8) . . ?
C34 C33 C32 122.0(8) . . ?
C33 C34 C35 120.0(7) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
N2 C35 C34 122.0(7) . . ?
N2 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
N2 C36 C37 124.9(6) . . ?
N2 C36 H36A 117.6 . . ?
C37 C36 H36A 117.6 . . ?
C33 C37 C36 121.0(7) . . ?
C33 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
N3 C39 C40 123.3(7) . . ?
N3 C39 H39A 118.3 . . ?
C40 C39 H39A 118.3 . . ?
C41 C40 C39 122.2(8) . . ?
C41 C40 H40A 118.9 . . ?
C39 C40 H40A 118.9 . . ?
C40 C41 C42 114.5(7) . . ?
C40 C41 C44 123.2(7) . . ?
C42 C41 C44 122.2(6) . . ?
C41 C42 C43 121.6(6) . . ?
C41 C42 H42A 119.2 . . ?
C43 C42 H42A 119.2 . . ?
N3 C43 C42 124.1(6) . . ?
N3 C43 H43A 118.0 . . ?
C42 C43 H43A 118.0 . . ?
C45 C44 C41 115.9(6) . . ?
C45 C44 H44A 108.3 . . ?
C41 C44 H44A 108.3 . . ?
C45 C44 H44B 108.3 . . ?
C41 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C44 C45 C46 116.9(6) . . ?
C44 C45 H45A 108.1 . . ?
C46 C45 H45A 108.1 . . ?
C44 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 115.8(6) . . ?
C45 C46 H46A 108.3 . . ?
C47 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
C47 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C51 C47 C48 116.2(5) . . ?
C51 C47 C46 121.0(5) . . ?
C48 C47 C46 122.8(5) . . ?
C47 C48 C49 120.2(5) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
N4 C49 C48 123.5(5) . . ?
N4 C49 H49A 118.3 . . ?
C48 C49 H49A 118.3 . . ?
N4 C50 C51 124.0(4) . . ?
N4 C50 H50A 118.0 . . ?
C51 C50 H50A 118.0 . . ?
C50 C51 C47 120.4(5) . . ?
C50 C51 H51A 119.8 . . ?
C47 C51 H51A 119.8 . . ?
C25 N1 C29 116.6(4) . . ?
C25 N1 Cu2 119.2(3) . . ?
C29 N1 Cu2 124.1(3) . . ?
C35 N2 C36 115.1(6) . . ?
C35 N2 Cu3 123.4(5) . 4_556 ?
C36 N2 Cu3 121.5(4) . 4_556 ?
C39 N3 C43 114.3(6) . . ?
C39 N3 Cu3 122.1(5) . . ?
C43 N3 Cu3 123.6(4) . . ?
C49 N4 C50 115.8(4) . . ?
C49 N4 Cu1 125.2(3) . 2 ?
C50 N4 Cu1 118.6(3) . 2 ?
C3 N5 C1 125.0(4) . . ?
C3 N5 C4 117.6(3) . . ?
C1 N5 C4 116.9(4) . . ?
C2 N6 C1 124.4(4) . . ?
C2 N6 C7 116.9(4) . . ?
C1 N6 C7 118.5(3) . . ?
C3 N7 C2 124.0(4) . . ?
C3 N7 C10 119.8(4) . . ?
C2 N7 C10 116.1(4) . . ?
C13 N8 C15 124.8(4) . . ?
C13 N8 C16 117.2(4) . . ?
C15 N8 C16 117.9(4) . . ?
C13 N9 C14 124.3(4) . . ?
C13 N9 C19 116.4(4) . . ?
C14 N9 C19 119.3(4) . . ?
C15 N10 C14 124.3(4) . . ?
C15 N10 C22 117.1(4) . . ?
C14 N10 C22 118.5(4) . . ?
C6 O1 Cu1 128.3(3) . . ?
C6 O2 Cu2 118.1(3) . . ?
C9 O3 Cu1 125.4(3) . 6_556 ?
C9 O4 Cu2 121.2(3) . 6_556 ?
C12 O6 Cu3 128.3(4) . 3 ?
C18 O10 Cu1 120.6(3) . . ?
C18 O11 Cu2 126.0(3) . . ?
C21 O12 Cu3 111.2(4) . . ?
C24 O14 Cu1 117.9(3) . 6 ?
C24 O15 Cu2 128.1(3) . 6 ?
O6W O3W O6W 42.9(19) 2 . ?
O6W O3W O2W 99.6(14) 2 2 ?
O6W O3W O2W 101.8(13) . 2 ?
O6W O6W O3W 68.6(9) 2 . ?

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
O3 Cu1 Cu2 O11 -89.83(13) 6 . . . ?
O14 Cu1 Cu2 O11 91.02(14) 6_556 . . . ?
O1 Cu1 Cu2 O11 -177.59(13) . . . . ?
O10 Cu1 Cu2 O11 1.72(13) . . . . ?
N4 Cu1 Cu2 O11 -121.3(5) 2 . . . ?
O3 Cu1 Cu2 O2 89.04(13) 6 . . . ?
O14 Cu1 Cu2 O2 -90.11(13) 6_556 . . . ?
O1 Cu1 Cu2 O2 1.28(13) . . . . ?
O10 Cu1 Cu2 O2 -179.41(13) . . . . ?
N4 Cu1 Cu2 O2 57.6(5) 2 . . . ?
O3 Cu1 Cu2 O4 0.72(13) 6 . . 6 ?
O14 Cu1 Cu2 O4 -178.43(13) 6_556 . . 6 ?
O1 Cu1 Cu2 O4 -87.04(13) . . . 6 ?
O10 Cu1 Cu2 O4 92.27(13) . . . 6 ?
N4 Cu1 Cu2 O4 -30.7(5) 2 . . 6 ?
O3 Cu1 Cu2 O15 -178.59(13) 6 . . 6_556 ?
O14 Cu1 Cu2 O15 2.26(13) 6_556 . . 6_556 ?
O1 Cu1 Cu2 O15 93.65(13) . . . 6_556 ?
O10 Cu1 Cu2 O15 -87.04(13) . . . 6_556 ?
N4 Cu1 Cu2 O15 150.0(5) 2 . . 6_556 ?
O3 Cu1 Cu2 N1 -142.3(7) 6 . . . ?
O14 Cu1 Cu2 N1 38.5(7) 6_556 . . . ?
O1 Cu1 Cu2 N1 129.9(7) . . . . ?
O10 Cu1 Cu2 N1 -50.8(7) . . . . ?
N4 Cu1 Cu2 N1 -173.8(9) 2 . . . ?
N5 C4 C5 C6 52.2(5) . . . . ?
C4 C5 C6 O1 114.8(4) . . . . ?
C4 C5 C6 O2 -67.2(5) . . . . ?
N6 C7 C8 C9 175.1(4) . . . . ?
C7 C8 C9 O3 126.2(4) . . . . ?
C7 C8 C9 O4 -55.1(5) . . . . ?
N7 C10 C11 C12 -91.1(6) . . . . ?
C10 C11 C12 O5 138.7(6) . . . . ?
C10 C11 C12 O6 -43.7(7) . . . . ?
N8 C16 C17 C18 -61.3(5) . . . . ?
C16 C17 C18 O11 -107.7(5) . . . . ?
C16 C17 C18 O10 73.5(5) . . . . ?
N9 C19 C20 C21 149.7(5) . . . . ?
C19 C20 C21 O13 166.7(6) . . . . ?
C19 C20 C21 O12 -18.4(8) . . . . ?
N10 C22 C23 C24 177.8(4) . . . . ?
C22 C23 C24 O15 -128.1(5) . . . . ?
C22 C23 C24 O14 54.0(6) . . . . ?
N1 C25 C26 C27 -1.0(7) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C25 C26 C27 C30 179.1(5) . . . . ?
C26 C27 C28 C29 2.5(7) . . . . ?
C30 C27 C28 C29 -177.9(5) . . . . ?
C27 C28 C29 N1 -1.7(8) . . . . ?
C26 C27 C30 C31 -128.3(6) . . . . ?
C28 C27 C30 C31 52.1(8) . . . . ?
C27 C30 C31 C32 84.2(10) . . . . ?
C30 C31 C32 C33 -170.1(8) . . . . ?
C31 C32 C33 C37 142.8(10) . . . . ?
C31 C32 C33 C34 -34.3(15) . . . . ?
C37 C33 C34 C35 -0.5(13) . . . . ?
C32 C33 C34 C35 176.7(8) . . . . ?
C33 C34 C35 N2 0.5(14) . . . . ?
C34 C33 C37 C36 0.8(12) . . . . ?
C32 C33 C37 C36 -176.5(7) . . . . ?
N2 C36 C37 C33 -1.0(11) . . . . ?
N3 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C42 1.3(19) . . . . ?
C39 C40 C41 C44 -176.0(12) . . . . ?
C40 C41 C42 C43 -0.5(13) . . . . ?
C44 C41 C42 C43 176.8(7) . . . . ?
C41 C42 C43 N3 -0.7(11) . . . . ?
C40 C41 C44 C45 27.5(14) . . . . ?
C42 C41 C44 C45 -149.5(8) . . . . ?
C41 C44 C45 C46 -179.8(7) . . . . ?
C44 C45 C46 C47 -71.7(9) . . . . ?
C45 C46 C47 C51 126.8(6) . . . . ?
C45 C46 C47 C48 -55.2(8) . . . . ?
C51 C47 C48 C49 -2.1(10) . . . . ?
C46 C47 C48 C49 179.8(7) . . . . ?
C47 C48 C49 N4 2.0(12) . . . . ?
N4 C50 C51 C47 0.4(7) . . . . ?
C48 C47 C51 C50 0.9(8) . . . . ?
C46 C47 C51 C50 179.1(5) . . . . ?
C26 C25 N1 C29 1.9(6) . . . . ?
C26 C25 N1 Cu2 -175.4(3) . . . . ?
C28 C29 N1 C25 -0.6(7) . . . . ?
C28 C29 N1 Cu2 176.6(4) . . . . ?
O11 Cu2 N1 C25 -45.4(3) . . . . ?
O2 Cu2 N1 C25 134.9(3) . . . . ?
O4 Cu2 N1 C25 -135.8(3) 6 . . . ?
O15 Cu2 N1 C25 42.3(3) 6_556 . . . ?
Cu1 Cu2 N1 C25 6.7(10) . . . . ?
O11 Cu2 N1 C29 137.5(4) . . . . ?
O2 Cu2 N1 C29 -42.2(4) . . . . ?
O4 Cu2 N1 C29 47.1(4) 6 . . . ?
O15 Cu2 N1 C29 -134.8(4) 6_556 . . . ?
Cu1 Cu2 N1 C29 -170.5(6) . . . . ?
C34 C35 N2 C36 -0.7(11) . . . . ?
C34 C35 N2 Cu3 176.8(6) . . . 4_556 ?
C37 C36 N2 C35 1.0(9) . . . . ?
C37 C36 N2 Cu3 -176.6(5) . . . 4_556 ?
C40 C39 N3 C43 -0.2(18) . . . . ?
C40 C39 N3 Cu3 177.3(11) . . . . ?
C42 C43 N3 C39 1.0(12) . . . . ?
C42 C43 N3 Cu3 -176.5(5) . . . . ?
O6 Cu3 N3 C39 145.4(9) 3_445 . . . ?
O12 Cu3 N3 C39 -41.8(9) . . . . ?
N2 Cu3 N3 C39 -126.6(14) 4_546 . . . ?
O1W Cu3 N3 C39 52.3(9) . . . . ?
O6 Cu3 N3 C43 -37.4(5) 3_445 . . . ?
O12 Cu3 N3 C43 135.5(5) . . . . ?
N2 Cu3 N3 C43 50.7(15) 4_546 . . . ?
O1W Cu3 N3 C43 -130.5(5) . . . . ?
C48 C49 N4 C50 -0.6(9) . . . . ?
C48 C49 N4 Cu1 -173.1(6) . . . 2 ?
C51 C50 N4 C49 -0.6(7) . . . . ?
C51 C50 N4 Cu1 172.4(4) . . . 2 ?
O9 C3 N5 C1 174.9(4) . . . . ?
N7 C3 N5 C1 -4.2(6) . . . . ?
O9 C3 N5 C4 3.1(6) . . . . ?
N7 C3 N5 C4 -176.0(3) . . . . ?
O7 C1 N5 C3 -173.1(4) . . . . ?
N6 C1 N5 C3 9.3(5) . . . . ?
O7 C1 N5 C4 -1.2(6) . . . . ?
N6 C1 N5 C4 -178.9(3) . . . . ?
C5 C4 N5 C3 71.2(5) . . . . ?
C5 C4 N5 C1 -101.3(4) . . . . ?
O8 C2 N6 C1 -175.3(4) . . . . ?
N7 C2 N6 C1 4.0(6) . . . . ?
O8 C2 N6 C7 -1.1(6) . . . . ?
N7 C2 N6 C7 178.2(4) . . . . ?
O7 C1 N6 C2 173.2(4) . . . . ?
N5 C1 N6 C2 -9.1(6) . . . . ?
O7 C1 N6 C7 -0.9(6) . . . . ?
N5 C1 N6 C7 176.8(3) . . . . ?
C8 C7 N6 C2 -76.5(5) . . . . ?
C8 C7 N6 C1 98.0(4) . . . . ?
O9 C3 N7 C2 179.1(4) . . . . ?
N5 C3 N7 C2 -1.7(6) . . . . ?
O9 C3 N7 C10 -2.6(7) . . . . ?
N5 C3 N7 C10 176.5(4) . . . . ?
O8 C2 N7 C3 -178.8(4) . . . . ?
N6 C2 N7 C3 1.8(6) . . . . ?
O8 C2 N7 C10 2.9(7) . . . . ?
N6 C2 N7 C10 -176.5(4) . . . . ?
C11 C10 N7 C3 107.3(5) . . . . ?
C11 C10 N7 C2 -74.4(5) . . . . ?
O16 C13 N8 C15 -179.7(4) . . . . ?
N9 C13 N8 C15 -0.9(6) . . . . ?
O16 C13 N8 C16 -4.1(6) . . . . ?
N9 C13 N8 C16 174.8(4) . . . . ?
O18 C15 N8 C13 176.7(4) . . . . ?
N10 C15 N8 C13 -6.6(6) . . . . ?
O18 C15 N8 C16 1.1(6) . . . . ?
N10 C15 N8 C16 177.8(4) . . . . ?
C17 C16 N8 C13 -69.5(5) . . . . ?
C17 C16 N8 C15 106.5(4) . . . . ?
O16 C13 N9 C14 -175.8(5) . . . . ?
N8 C13 N9 C14 5.4(7) . . . . ?
O16 C13 N9 C19 3.9(7) . . . . ?
N8 C13 N9 C19 -174.9(4) . . . . ?
O17 C14 N9 C13 176.4(5) . . . . ?
N10 C14 N9 C13 -2.0(7) . . . . ?
O17 C14 N9 C19 -3.2(8) . . . . ?
N10 C14 N9 C19 178.4(5) . . . . ?
C20 C19 N9 C13 -82.9(6) . . . . ?
C20 C19 N9 C14 96.7(6) . . . . ?
O18 C15 N10 C14 -172.8(4) . . . . ?
N8 C15 N10 C14 10.5(6) . . . . ?
O18 C15 N10 C22 3.6(6) . . . . ?
N8 C15 N10 C22 -173.1(4) . . . . ?
O17 C14 N10 C15 175.0(5) . . . . ?
N9 C14 N10 C15 -6.6(7) . . . . ?
O17 C14 N10 C22 -1.4(8) . . . . ?
N9 C14 N10 C22 177.0(4) . . . . ?
C23 C22 N10 C15 -89.6(5) . . . . ?
C23 C22 N10 C14 87.0(5) . . . . ?
O2 C6 O1 Cu1 -6.2(6) . . . . ?
C5 C6 O1 Cu1 171.6(3) . . . . ?
O3 Cu1 O1 C6 -81.7(4) 6 . . . ?
O14 Cu1 O1 C6 90.0(4) 6_556 . . . ?
O10 Cu1 O1 C6 -0.6(7) . . . . ?
N4 Cu1 O1 C6 -169.8(4) 2 . . . ?
Cu2 Cu1 O1 C6 1.8(3) . . . . ?
O1 C6 O2 Cu2 7.4(6) . . . . ?
C5 C6 O2 Cu2 -170.5(3) . . . . ?
O11 Cu2 O2 C6 3.3(11) . . . . ?
O4 Cu2 O2 C6 80.1(3) 6 . . . ?
O15 Cu2 O2 C6 -83.7(3) 6_556 . . . ?
N1 Cu2 O2 C6 -179.0(3) . . . . ?
Cu1 Cu2 O2 C6 -4.5(3) . . . . ?
O4 C9 O3 Cu1 -8.1(6) . . . 6_556 ?
C8 C9 O3 Cu1 170.5(3) . . . 6_556 ?
O3 C9 O4 Cu2 6.7(6) . . . 6_556 ?
C8 C9 O4 Cu2 -171.9(3) . . . 6_556 ?
O5 C12 O6 Cu3 17.5(9) . . . 3 ?
C11 C12 O6 Cu3 -159.9(4) . . . 3 ?
O11 C18 O10 Cu1 0.2(6) . . . . ?
C17 C18 O10 Cu1 178.8(3) . . . . ?
O3 Cu1 O10 C18 81.3(3) 6 . . . ?
O14 Cu1 O10 C18 -90.0(3) 6_556 . . . ?
O1 Cu1 O10 C18 0.8(7) . . . . ?
N4 Cu1 O10 C18 169.8(3) 2 . . . ?
Cu2 Cu1 O10 C18 -1.5(3) . . . . ?
O10 C18 O11 Cu2 2.3(6) . . . . ?
C17 C18 O11 Cu2 -176.3(3) . . . . ?
O2 Cu2 O11 C18 -10.5(11) . . . . ?
O4 Cu2 O11 C18 -87.2(3) 6 . . . ?
O15 Cu2 O11 C18 76.9(3) 6_556 . . . ?
N1 Cu2 O11 C18 171.8(3) . . . . ?
Cu1 Cu2 O11 C18 -2.6(3) . . . . ?
O13 C21 O12 Cu3 12.9(8) . . . . ?
C20 C21 O12 Cu3 -161.8(4) . . . . ?
O6 Cu3 O12 C21 1.5(15) 3_445 . . . ?
N3 Cu3 O12 C21 -99.7(4) . . . . ?
N2 Cu3 O12 C21 72.7(4) 4_546 . . . ?
O1W Cu3 O12 C21 169.1(4) . . . . ?
O15 C24 O14 Cu1 -6.5(6) . . . 6 ?
C23 C24 O14 Cu1 171.2(3) . . . 6 ?
O14 C24 O15 Cu2 3.8(7) . . . 6 ?
C23 C24 O15 Cu2 -173.9(3) . . . 6 ?
O2W O3W O6W O6W 92(3) 2 . . 2 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.12
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.095
#End of Crystallographic Information File

#======================================

data_1
_database_code_depnum_ccdc_archive 'CCDC 805773'
#TrackingRef '- ZBHAN119109_r.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Cu N5 O9.50'
_chemical_formula_weight         571.99

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   C2/c

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

_cell_length_a                   19.352(3)
_cell_length_b                   10.6369(14)
_cell_length_c                   26.107(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.614(3)
_cell_angle_gamma                90.00
_cell_volume                     5244.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13905
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.67
_reflns_number_total             4939
_reflns_number_gt                3946
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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^)+(0.1296P)^2^+28.8775P] 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         4939
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.2073
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_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 0.28955(3) 0.62221(5) 0.97313(2) 0.0206(2) Uani 1 1 d . . .
C1 C 0.4088(4) 0.8636(9) 1.2244(2) 0.067(3) Uani 1 1 d . . .
C2 C 0.4076(3) 0.6522(8) 1.2600(2) 0.0497(17) Uani 1 1 d . . .
C3 C 0.4095(4) 0.8338(8) 1.3176(3) 0.065(2) Uani 1 1 d . . .
C4 C 0.4063(3) 0.6775(9) 1.1668(2) 0.057(2) Uani 1 1 d . . .
H4A H 0.4291 0.5937 1.1705 0.068 Uiso 1 1 calc R . .
H4B H 0.4321 0.7316 1.1465 0.068 Uiso 1 1 calc R . .
C5 C 0.3296(3) 0.6643(6) 1.1372(2) 0.0385(14) Uani 1 1 d . . .
H5A H 0.3049 0.6039 1.1559 0.046 Uiso 1 1 calc R . .
H5B H 0.3055 0.7466 1.1364 0.046 Uiso 1 1 calc R . .
C6 C 0.3247(3) 0.6189(5) 1.0814(2) 0.0283(11) Uani 1 1 d . . .
C7 C 0.4068(3) 0.6173(7) 1.3522(2) 0.0452(16) Uani 1 1 d . . .
H7A H 0.4270 0.6585 1.3862 0.054 Uiso 1 1 calc R . .
H7B H 0.4346 0.5401 1.3498 0.054 Uiso 1 1 calc R . .
C8 C 0.3301(3) 0.5826(6) 1.3497(2) 0.0384(13) Uani 1 1 d . . .
H8B H 0.3004 0.6593 1.3432 0.046 Uiso 1 1 calc R . .
H8C H 0.3136 0.5239 1.3202 0.046 Uiso 1 1 calc R . .
C9 C 0.3216(3) 0.5220(5) 1.4002(2) 0.0279(11) Uani 1 1 d . . .
C10 C 0.4002(6) 1.0500(9) 1.2808(3) 0.088(3) Uani 1 1 d . . .
H10A H 0.4204 1.0731 1.3178 0.106 Uiso 1 1 calc R . .
H10B H 0.4270 1.0960 1.2585 0.106 Uiso 1 1 calc R . .
C11 C 0.3227(6) 1.0920(11) 1.2665(4) 0.091(3) Uani 1 1 d . . .
H11A H 0.2949 1.0240 1.2783 0.110 Uiso 1 1 calc R . .
H11B H 0.3091 1.0927 1.2277 0.110 Uiso 1 1 calc R . .
C12 C 0.2954(7) 1.2154(10) 1.2848(4) 0.096(3) Uani 1 1 d . . .
C13 C 0.3831(2) 0.8193(5) 0.94984(19) 0.0248(10) Uani 1 1 d . . .
H13A H 0.3396 0.8579 0.9335 0.030 Uiso 1 1 calc R . .
C14 C 0.4455(3) 0.8782(5) 0.9465(2) 0.0271(11) Uani 1 1 d . . .
H14A H 0.4445 0.9557 0.9282 0.033 Uiso 1 1 calc R . .
C15 C 0.5097(2) 0.8232(4) 0.97000(18) 0.0227(10) Uani 1 1 d . . .
C16 C 0.5074(3) 0.7093(5) 0.9963(2) 0.0308(11) Uani 1 1 d . . .
H16A H 0.5501 0.6686 1.0129 0.037 Uiso 1 1 calc R . .
C17 C 0.4432(3) 0.6565(5) 0.9981(2) 0.0319(11) Uani 1 1 d . . .
H17A H 0.4425 0.5793 1.0163 0.038 Uiso 1 1 calc R . .
C18 C 0.6459(3) 1.0374(5) 0.93287(19) 0.0300(11) Uani 1 1 d . . .
H18A H 0.6480 1.0988 0.9068 0.036 Uiso 1 1 calc R . .
C19 C 0.5830(2) 0.9751(5) 0.93083(19) 0.0288(11) Uani 1 1 d . . .
H19A H 0.5429 0.9936 0.9037 0.035 Uiso 1 1 calc R . .
C20 C 0.5782(2) 0.8853(4) 0.96842(19) 0.0233(10) Uani 1 1 d . . .
C21 C 0.6403(3) 0.8584(5) 1.0056(2) 0.0353(13) Uani 1 1 d . . .
H21A H 0.6404 0.7951 1.0313 0.042 Uiso 1 1 calc R . .
C22 C 0.7017(3) 0.9249(5) 1.0048(2) 0.0322(12) Uani 1 1 d . . .
H22A H 0.7436 0.9051 1.0300 0.039 Uiso 1 1 calc R . .
N1 N 0.4112(3) 0.7326(7) 1.21946(18) 0.0537(16) Uani 1 1 d . . .
N2 N 0.4122(3) 0.7042(6) 1.30820(17) 0.0502(15) Uani 1 1 d . . .
N3 N 0.4102(4) 0.9087(7) 1.2741(2) 0.068(2) Uani 1 1 d . . .
N4 N 0.38114(19) 0.7104(4) 0.97501(15) 0.0220(8) Uani 1 1 d . . .
N5 N 0.70409(19) 1.0150(4) 0.97004(16) 0.0237(9) Uani 1 1 d . . .
O1 O 0.4075(3) 0.9338(6) 1.18757(18) 0.084(2) Uani 1 1 d . . .
O2 O 0.4047(3) 0.5394(7) 1.25318(18) 0.0679(15) Uani 1 1 d . . .
O3 O 0.4092(4) 0.8760(6) 1.35990(18) 0.088(2) Uani 1 1 d . . .
O4 O 0.28495(16) 0.6827(3) 1.04458(11) 0.0222(7) Uani 1 1 d . . .
O5 O 0.3585(2) 0.5264(4) 1.07269(17) 0.0449(10) Uani 1 1 d . . .
O6 O 0.28734(17) 0.4177(3) 1.39696(14) 0.0282(7) Uani 1 1 d . . .
O7 O 0.3465(2) 0.5723(4) 1.44269(14) 0.0338(8) Uani 1 1 d . . .
O8 O 0.3291(4) 1.2457(7) 1.3309(3) 0.096(2) Uani 1 1 d . . .
H8A H 0.3058 1.2997 1.3435 0.144 Uiso 1 1 calc R . .
O9 O 0.2468(5) 1.2772(8) 1.2619(3) 0.115(3) Uani 1 1 d . . .
O1W O 0.4089(11) 0.312(2) 1.1261(8) 0.060(5) Uiso 0.25 1 d P . .
O1W' O 0.3490(14) 0.277(3) 1.1412(11) 0.088(7) Uiso 0.25 1 d P . .

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 0.0129(3) 0.0257(4) 0.0239(3) -0.0015(2) 0.0055(2) -0.0080(2)
C1 0.063(5) 0.102(7) 0.026(3) 0.014(3) -0.010(3) -0.048(4)
C2 0.037(3) 0.074(5) 0.035(3) 0.015(3) 0.000(3) -0.002(3)
C3 0.076(5) 0.076(5) 0.032(3) 0.013(3) -0.013(3) -0.049(4)
C4 0.034(3) 0.110(6) 0.023(3) 0.015(3) -0.001(2) -0.019(4)
C5 0.025(3) 0.065(4) 0.023(2) 0.014(3) -0.001(2) -0.013(3)
C6 0.019(2) 0.035(3) 0.031(3) 0.007(2) 0.005(2) -0.007(2)
C7 0.035(3) 0.072(4) 0.027(3) 0.021(3) 0.003(2) -0.013(3)
C8 0.029(3) 0.049(3) 0.032(3) 0.013(3) -0.004(2) -0.006(2)
C9 0.018(2) 0.032(3) 0.033(3) 0.008(2) 0.006(2) 0.005(2)
C10 0.140(9) 0.076(6) 0.037(4) 0.008(4) -0.008(5) -0.063(6)
C11 0.105(8) 0.094(7) 0.073(6) -0.016(5) 0.015(6) -0.005(6)
C12 0.116(9) 0.083(7) 0.073(6) -0.003(5) -0.018(6) 0.021(6)
C13 0.015(2) 0.031(3) 0.028(2) 0.000(2) 0.0058(18) -0.0009(19)
C14 0.021(2) 0.031(3) 0.030(3) 0.005(2) 0.006(2) -0.0042(19)
C15 0.016(2) 0.026(2) 0.025(2) 0.0004(19) 0.0034(18) -0.0066(18)
C16 0.014(2) 0.029(3) 0.048(3) 0.007(2) 0.003(2) -0.0031(19)
C17 0.022(2) 0.027(3) 0.046(3) 0.009(2) 0.006(2) -0.005(2)
C18 0.026(3) 0.039(3) 0.024(2) 0.005(2) 0.004(2) -0.015(2)
C19 0.016(2) 0.043(3) 0.025(2) 0.002(2) -0.0010(18) -0.013(2)
C20 0.015(2) 0.022(2) 0.032(2) -0.0009(19) 0.0044(18) -0.0053(17)
C21 0.018(2) 0.032(3) 0.053(3) 0.020(2) 0.001(2) -0.006(2)
C22 0.016(2) 0.029(3) 0.048(3) 0.010(2) -0.002(2) -0.006(2)
N1 0.041(3) 0.097(5) 0.017(2) 0.015(3) -0.005(2) -0.019(3)
N2 0.040(3) 0.090(5) 0.017(2) 0.018(2) -0.0025(19) -0.018(3)
N3 0.082(5) 0.089(5) 0.025(3) 0.015(3) -0.006(3) -0.048(4)
N4 0.0161(18) 0.026(2) 0.0248(19) -0.0037(16) 0.0056(15) -0.0079(15)
N5 0.0125(18) 0.030(2) 0.029(2) 0.0002(17) 0.0060(15) -0.0065(15)
O1 0.107(5) 0.108(5) 0.029(2) 0.021(3) -0.002(3) -0.054(4)
O2 0.075(4) 0.097(5) 0.035(2) 0.017(3) 0.020(2) 0.032(3)
O3 0.143(6) 0.087(4) 0.026(3) 0.001(2) -0.002(3) -0.062(4)
O4 0.0173(16) 0.0311(18) 0.0166(15) 0.0034(13) 0.0003(12) -0.0050(13)
O5 0.039(2) 0.045(2) 0.048(2) 0.0130(19) 0.0018(19) 0.0060(19)
O6 0.0192(17) 0.0295(18) 0.0361(19) 0.0035(15) 0.0065(14) 0.0017(14)
O7 0.034(2) 0.035(2) 0.033(2) 0.0000(16) 0.0098(16) -0.0015(16)
O8 0.115(6) 0.100(5) 0.072(4) -0.021(4) 0.021(4) 0.010(4)
O9 0.119(6) 0.115(6) 0.092(5) -0.007(4) -0.017(4) 0.048(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 1.993(3) . ?
Cu1 N5 1.996(4) 3_445 ?
Cu1 N4 1.997(4) . ?
Cu1 O6 2.025(4) 6_565 ?
Cu1 O4 2.512(3) 7_567 ?
Cu1 O7 2.551(4) 6_565 ?
C1 O1 1.214(8) . ?
C1 N3 1.376(10) . ?
C1 N1 1.402(11) . ?
C2 O2 1.212(9) . ?
C2 N2 1.359(9) . ?
C2 N1 1.375(8) . ?
C3 O3 1.194(9) . ?
C3 N3 1.389(8) . ?
C3 N2 1.403(11) . ?
C4 N1 1.478(9) . ?
C4 C5 1.523(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O5 1.230(7) . ?
C6 O4 1.286(6) . ?
C7 N2 1.495(7) . ?
C7 C8 1.519(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.507(7) . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C9 O7 1.231(6) . ?
C9 O6 1.286(6) . ?
C10 C11 1.530(15) . ?
C10 N3 1.530(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.531(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O9 1.196(11) . ?
C12 O8 1.278(11) . ?
C13 N4 1.336(6) . ?
C13 C14 1.380(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.398(7) . ?
C15 C20 1.490(6) . ?
C16 C17 1.374(7) . ?
C16 H16A 0.9500 . ?
C17 N4 1.349(7) . ?
C17 H17A 0.9500 . ?
C18 N5 1.338(6) . ?
C18 C19 1.377(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.400(7) . ?
C21 C22 1.387(7) . ?
C21 H21A 0.9500 . ?
C22 N5 1.327(7) . ?
C22 H22A 0.9500 . ?
N5 Cu1 1.996(4) 3 ?
O6 Cu1 2.025(4) 6_566 ?
O8 H8A 0.8400 . ?
O1W O1W' 1.35(3) . ?

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 N5 90.93(15) . 3_445 ?
O4 Cu1 N4 92.64(14) . . ?
N5 Cu1 N4 173.11(17) 3_445 . ?
O4 Cu1 O6 172.34(14) . 6_565 ?
N5 Cu1 O6 90.05(15) 3_445 6_565 ?
N4 Cu1 O6 87.19(14) . 6_565 ?
O4 Cu1 O4 76.38(12) . 7_567 ?
N5 Cu1 O4 91.57(14) 3_445 7_567 ?
N4 Cu1 O4 95.00(14) . 7_567 ?
O6 Cu1 O4 95.99(12) 6_565 7_567 ?
O4 Cu1 O7 131.58(13) . 6_565 ?
N5 Cu1 O7 86.25(15) 3_445 6_565 ?
N4 Cu1 O7 86.98(14) . 6_565 ?
O6 Cu1 O7 56.08(13) 6_565 6_565 ?
O4 Cu1 O7 151.93(11) 7_567 6_565 ?
O1 C1 N3 121.7(9) . . ?
O1 C1 N1 122.2(7) . . ?
N3 C1 N1 116.0(6) . . ?
O2 C2 N2 122.0(6) . . ?
O2 C2 N1 120.7(7) . . ?
N2 C2 N1 117.1(7) . . ?
O3 C3 N3 122.9(8) . . ?
O3 C3 N2 122.6(6) . . ?
N3 C3 N2 114.5(7) . . ?
N1 C4 C5 111.4(5) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.5(5) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
O5 C6 O4 122.6(5) . . ?
O5 C6 C5 120.5(5) . . ?
O4 C6 C5 116.9(5) . . ?
N2 C7 C8 110.4(5) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 111.0(4) . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8C 109.4 . . ?
C7 C8 H8C 109.4 . . ?
H8B C8 H8C 108.0 . . ?
O7 C9 O6 121.9(5) . . ?
O7 C9 C8 120.4(5) . . ?
O6 C9 C8 117.7(5) . . ?
C11 C10 N3 113.6(7) . . ?
C11 C10 H10A 108.8 . . ?
N3 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
N3 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 124.1(9) . . ?
C10 C11 H11A 106.3 . . ?
C12 C11 H11A 106.3 . . ?
C10 C11 H11B 106.3 . . ?
C12 C11 H11B 106.3 . . ?
H11A C11 H11B 106.4 . . ?
O9 C12 O8 121.1(11) . . ?
O9 C12 C11 127.1(10) . . ?
O8 C12 C11 111.8(9) . . ?
N4 C13 C14 123.0(4) . . ?
N4 C13 H13A 118.5 . . ?
C14 C13 H13A 118.5 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 C20 121.1(4) . . ?
C16 C15 C20 121.5(4) . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
N4 C17 C16 122.3(5) . . ?
N4 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
N5 C18 C19 122.7(5) . . ?
N5 C18 H18A 118.7 . . ?
C19 C18 H18A 118.7 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 116.9(4) . . ?
C19 C20 C15 121.5(4) . . ?
C21 C20 C15 121.6(4) . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
N5 C22 C21 122.5(5) . . ?
N5 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
C2 N1 C1 122.6(6) . . ?
C2 N1 C4 117.8(7) . . ?
C1 N1 C4 118.9(6) . . ?
C2 N2 C3 124.3(6) . . ?
C2 N2 C7 117.3(6) . . ?
C3 N2 C7 117.5(5) . . ?
C1 N3 C3 124.6(7) . . ?
C1 N3 C10 118.2(6) . . ?
C3 N3 C10 116.5(7) . . ?
C13 N4 C17 118.1(4) . . ?
C13 N4 Cu1 121.0(3) . . ?
C17 N4 Cu1 120.7(3) . . ?
C22 N5 C18 118.3(4) . . ?
C22 N5 Cu1 122.5(3) . 3 ?
C18 N5 Cu1 119.1(3) . 3 ?
C6 O4 Cu1 112.8(3) . . ?
C9 O6 Cu1 102.5(3) . 6_566 ?
C12 O8 H8A 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
N1 C4 C5 C6 174.8(5) . . . . ?
C4 C5 C6 O5 49.8(7) . . . . ?
C4 C5 C6 O4 -129.0(6) . . . . ?
N2 C7 C8 C9 -166.2(5) . . . . ?
C7 C8 C9 O7 50.5(7) . . . . ?
C7 C8 C9 O6 -130.0(5) . . . . ?
N3 C10 C11 C12 160.4(9) . . . . ?
C10 C11 C12 O9 149.0(13) . . . . ?
C10 C11 C12 O8 -34.2(16) . . . . ?
N4 C13 C14 C15 0.1(8) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C13 C14 C15 C20 -178.4(4) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C20 C15 C16 C17 178.2(5) . . . . ?
C15 C16 C17 N4 0.3(9) . . . . ?
N5 C18 C19 C20 0.2(8) . . . . ?
C18 C19 C20 C21 -3.2(8) . . . . ?
C18 C19 C20 C15 175.1(5) . . . . ?
C14 C15 C20 C19 -21.2(7) . . . . ?
C16 C15 C20 C19 160.6(5) . . . . ?
C14 C15 C20 C21 157.0(5) . . . . ?
C16 C15 C20 C21 -21.2(8) . . . . ?
C19 C20 C21 C22 2.7(8) . . . . ?
C15 C20 C21 C22 -175.6(5) . . . . ?
C20 C21 C22 N5 0.7(9) . . . . ?
O2 C2 N1 C1 174.7(7) . . . . ?
N2 C2 N1 C1 -9.6(9) . . . . ?
O2 C2 N1 C4 4.3(9) . . . . ?
N2 C2 N1 C4 179.9(5) . . . . ?
O1 C1 N1 C2 -175.2(7) . . . . ?
N3 C1 N1 C2 6.7(10) . . . . ?
O1 C1 N1 C4 -4.9(11) . . . . ?
N3 C1 N1 C4 177.0(6) . . . . ?
C5 C4 N1 C2 86.9(8) . . . . ?
C5 C4 N1 C1 -83.9(8) . . . . ?
O2 C2 N2 C3 -174.3(7) . . . . ?
N1 C2 N2 C3 10.1(10) . . . . ?
O2 C2 N2 C7 -5.5(9) . . . . ?
N1 C2 N2 C7 178.9(5) . . . . ?
O3 C3 N2 C2 175.1(7) . . . . ?
N3 C3 N2 C2 -7.4(10) . . . . ?
O3 C3 N2 C7 6.4(11) . . . . ?
N3 C3 N2 C7 -176.1(6) . . . . ?
C8 C7 N2 C2 -78.7(7) . . . . ?
C8 C7 N2 C3 90.8(7) . . . . ?
O1 C1 N3 C3 177.9(8) . . . . ?
N1 C1 N3 C3 -4.0(11) . . . . ?
O1 C1 N3 C10 8.0(12) . . . . ?
N1 C1 N3 C10 -173.9(7) . . . . ?
O3 C3 N3 C1 -178.3(8) . . . . ?
N2 C3 N3 C1 4.2(11) . . . . ?
O3 C3 N3 C10 -8.2(12) . . . . ?
N2 C3 N3 C10 174.3(7) . . . . ?
C11 C10 N3 C1 80.4(10) . . . . ?
C11 C10 N3 C3 -90.3(8) . . . . ?
C14 C13 N4 C17 0.2(7) . . . . ?
C14 C13 N4 Cu1 -174.5(4) . . . . ?
C16 C17 N4 C13 -0.4(8) . . . . ?
C16 C17 N4 Cu1 174.3(4) . . . . ?
O4 Cu1 N4 C13 -101.4(4) . . . . ?
N5 Cu1 N4 C13 137.5(13) 3_445 . . . ?
O6 Cu1 N4 C13 71.0(4) 6_565 . . . ?
O4 Cu1 N4 C13 -24.8(4) 7_567 . . . ?
O7 Cu1 N4 C13 127.1(4) 6_565 . . . ?
O4 Cu1 N4 C17 84.1(4) . . . . ?
N5 Cu1 N4 C17 -37.0(15) 3_445 . . . ?
O6 Cu1 N4 C17 -103.6(4) 6_565 . . . ?
O4 Cu1 N4 C17 160.7(4) 7_567 . . . ?
O7 Cu1 N4 C17 -47.4(4) 6_565 . . . ?
C21 C22 N5 C18 -3.7(8) . . . . ?
C21 C22 N5 Cu1 173.7(4) . . . 3 ?
C19 C18 N5 C22 3.2(8) . . . . ?
C19 C18 N5 Cu1 -174.3(4) . . . 3 ?
O5 C6 O4 Cu1 -3.7(6) . . . . ?
C5 C6 O4 Cu1 175.1(3) . . . . ?
N5 Cu1 O4 C6 94.8(3) 3_445 . . . ?
N4 Cu1 O4 C6 -79.3(3) . . . . ?
O6 Cu1 O4 C6 -167.9(9) 6_565 . . . ?
O4 Cu1 O4 C6 -173.8(4) 7_567 . . . ?
O7 Cu1 O4 C6 9.0(4) 6_565 . . . ?
O7 C9 O6 Cu1 0.3(5) . . . 6_566 ?
C8 C9 O6 Cu1 -179.2(4) . . . 6_566 ?

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
O8 H8A O6 0.84 1.97 2.754(7) 155.5 1_565

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.152