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


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Yu-Bin Dong'
_publ_contact_author_email       yubindong@sdnu.edu.cn
_publ_author_name                'Yu-Bin Dong'

data_1
_database_code_depnum_ccdc_archive 'CCDC 852758'
#TrackingRef '- 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.25 H76.50 Cl6.50 Cu N6 O8'
_chemical_formula_weight         1378.80

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.679(4)
_cell_length_b                   27.788(7)
_cell_length_c                   17.240(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.515(4)
_cell_angle_gamma                90.00
_cell_volume                     7237(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9455
_cell_measurement_theta_min      2.462
_cell_measurement_theta_max      26.431

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2878
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35528
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13325
_reflns_number_gt                8678
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.1834P)^2^+13.9817P] 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         13325
_refine_ls_number_parameters     925
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.3091
_refine_ls_wR_factor_gt          0.2849
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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
C1 C -0.2320(4) -0.12607(19) 0.9650(4) 0.0262(12) Uani 1 1 d . . .
H1 H -0.2903 -0.1271 0.9680 0.031 Uiso 1 1 calc R . .
C2 C -0.2007(4) -0.08371(19) 0.9426(4) 0.0274(12) Uani 1 1 d . . .
H2 H -0.2370 -0.0567 0.9319 0.033 Uiso 1 1 calc R . .
C3 C -0.1135(4) -0.08126(19) 0.9359(3) 0.0253(12) Uani 1 1 d . . .
C4 C -0.0624(4) -0.12230(19) 0.9563(3) 0.0249(12) Uani 1 1 d . . .
H4 H -0.0037 -0.1224 0.9543 0.030 Uiso 1 1 calc R . .
C5 C -0.0996(4) -0.16329(19) 0.9797(3) 0.0260(12) Uani 1 1 d . . .
H5 H -0.0642 -0.1904 0.9940 0.031 Uiso 1 1 calc R . .
C6 C -0.0821(3) -0.03656(19) 0.9077(3) 0.0233(11) Uani 1 1 d . . .
C7 C -0.0321(3) -0.03846(19) 0.8517(3) 0.0237(11) Uani 1 1 d . . .
H7 H -0.0121 -0.0678 0.8373 0.028 Uiso 1 1 calc R . .
C8 C -0.0129(3) 0.00406(18) 0.8179(3) 0.0230(11) Uani 1 1 d . . .
C9 C -0.0404(3) 0.04830(19) 0.8422(3) 0.0227(11) Uani 1 1 d . . .
C10 C -0.0867(3) 0.05003(19) 0.9008(3) 0.0258(12) Uani 1 1 d . . .
H10 H -0.1030 0.0793 0.9186 0.031 Uiso 1 1 calc R . .
C11 C -0.1078(4) 0.00741(19) 0.9316(3) 0.0252(12) Uani 1 1 d . . .
H11 H -0.1403 0.0081 0.9695 0.030 Uiso 1 1 calc R . .
C12 C -0.0145(3) 0.08609(19) 0.7953(3) 0.0220(11) Uani 1 1 d . . .
C13 C 0.0273(3) 0.06520(19) 0.7414(3) 0.0225(11) Uani 1 1 d . . .
C14 C 0.0318(4) 0.01078(18) 0.7506(3) 0.0226(11) Uani 1 1 d . . .
C15 C -0.0189(4) -0.0148(2) 0.6731(3) 0.0264(12) Uani 1 1 d . B .
H15A H 0.0103 -0.0078 0.6313 0.032 Uiso 1 1 calc R . .
H15B H -0.0147 -0.0493 0.6825 0.032 Uiso 1 1 calc R . .
C16 C -0.1160(4) -0.0015(2) 0.6420(4) 0.0375(14) Uani 1 1 d . . .
H16A H -0.1205 0.0327 0.6304 0.045 Uiso 1 1 calc R A 5
H16B H -0.1452 -0.0077 0.6839 0.045 Uiso 1 1 calc R A 5
C17 C -0.1644(5) -0.0292(3) 0.5659(5) 0.0533(19) Uani 0.60 1 d P B 5
H17A H -0.2227 -0.0151 0.5448 0.064 Uiso 0.60 1 d PR B 5
H17B H -0.1323 -0.0257 0.5253 0.064 Uiso 0.60 1 d PR B 5
C18 C -0.1748(8) -0.0803(4) 0.5806(9) 0.057(3) Uani 0.60 1 d P B 5
H18A H -0.1174 -0.0943 0.6023 0.086 Uiso 0.60 1 d PR B 5
H18B H -0.2040 -0.0962 0.5312 0.086 Uiso 0.60 1 d PR B 5
H18C H -0.2094 -0.0840 0.6185 0.086 Uiso 0.60 1 d PR B 5
C19 C 0.1278(3) -0.00715(19) 0.7735(3) 0.0245(12) Uani 1 1 d . . .
H19A H 0.1269 -0.0420 0.7766 0.029 Uiso 1 1 calc R . .
H19B H 0.1539 0.0013 0.7303 0.029 Uiso 1 1 calc R . .
C20 C 0.1876(4) 0.0116(2) 0.8514(3) 0.0287(12) Uani 1 1 d . . .
H20A H 0.1683 -0.0014 0.8962 0.034 Uiso 1 1 calc R . .
H20B H 0.1825 0.0463 0.8527 0.034 Uiso 1 1 calc R . .
C21 C 0.2837(4) -0.0018(2) 0.8618(4) 0.0370(14) Uani 1 1 d . . .
H21A H 0.2880 -0.0365 0.8583 0.044 Uiso 1 1 calc R . .
H21B H 0.3031 0.0119 0.8176 0.044 Uiso 1 1 calc R . .
C22 C 0.3458(4) 0.0148(3) 0.9404(5) 0.0525(19) Uani 1 1 d . . .
H22A H 0.3476 0.0494 0.9416 0.079 Uiso 1 1 calc R . .
H22B H 0.4041 0.0025 0.9449 0.079 Uiso 1 1 calc R . .
H22C H 0.3250 0.0032 0.9845 0.079 Uiso 1 1 calc R . .
C23 C -0.0262(4) 0.13557(19) 0.7969(3) 0.0257(12) Uani 1 1 d . . .
H23 H -0.0555 0.1494 0.8317 0.031 Uiso 1 1 calc R . .
C24 C 0.0067(4) 0.16404(19) 0.7453(3) 0.0256(12) Uani 1 1 d . . .
H24 H -0.0004 0.1972 0.7462 0.031 Uiso 1 1 calc R . .
C25 C 0.0499(3) 0.14396(19) 0.6924(3) 0.0229(11) Uani 1 1 d . . .
C26 C 0.0588(3) 0.09374(18) 0.6897(3) 0.0220(11) Uani 1 1 d . . .
H26 H 0.0858 0.0798 0.6533 0.026 Uiso 1 1 calc R . .
C27 C 0.0929(4) 0.17498(19) 0.6446(3) 0.0244(11) Uani 1 1 d . . .
C28 C 0.1018(4) 0.1618(2) 0.5698(3) 0.0279(12) Uani 1 1 d . . .
H28 H 0.0768 0.1331 0.5467 0.034 Uiso 1 1 calc R . .
C29 C 0.1466(4) 0.19038(19) 0.5294(3) 0.0287(12) Uani 1 1 d . . .
H29 H 0.1531 0.1799 0.4800 0.034 Uiso 1 1 calc R . .
C30 C 0.1732(4) 0.2465(2) 0.6310(3) 0.0277(12) Uani 1 1 d . . .
H30 H 0.1979 0.2756 0.6524 0.033 Uiso 1 1 calc R . .
C31 C 0.1302(4) 0.21943(19) 0.6750(3) 0.0267(12) Uani 1 1 d . . .
H31 H 0.1257 0.2303 0.7247 0.032 Uiso 1 1 calc R . .
C32 C 0.2399(4) 0.33840(19) 0.3590(3) 0.0244(12) Uani 1 1 d . . .
H32 H 0.1794 0.3358 0.3534 0.029 Uiso 1 1 calc R . .
C33 C 0.2687(4) 0.36719(19) 0.3069(3) 0.0256(12) Uani 1 1 d . . .
H33 H 0.2277 0.3835 0.2664 0.031 Uiso 1 1 calc R . .
C34 C 0.3583(3) 0.37230(18) 0.3137(3) 0.0233(11) Uani 1 1 d . . .
C35 C 0.4159(4) 0.3468(2) 0.3752(3) 0.0277(12) Uani 1 1 d . . .
H35 H 0.4767 0.3492 0.3824 0.033 Uiso 1 1 calc R . .
C36 C 0.3831(4) 0.31789(19) 0.4255(4) 0.0265(12) Uani 1 1 d . . .
H36 H 0.4226 0.3008 0.4660 0.032 Uiso 1 1 calc R . .
C37 C 0.3881(4) 0.40553(19) 0.2588(3) 0.0241(11) Uani 1 1 d . . .
C38 C 0.3336(4) 0.4128(2) 0.1810(3) 0.0299(13) Uani 1 1 d . . .
H38 H 0.2822 0.3947 0.1633 0.036 Uiso 1 1 calc R . .
C39 C 0.3544(4) 0.4463(2) 0.1300(3) 0.0300(13) Uani 1 1 d . . .
H39 H 0.3187 0.4501 0.0778 0.036 Uiso 1 1 calc R . .
C40 C 0.4300(4) 0.4743(2) 0.1585(3) 0.0264(12) Uani 1 1 d . . .
C41 C 0.4851(4) 0.4667(2) 0.2348(3) 0.0270(12) Uani 1 1 d . . .
C42 C 0.4656(4) 0.4327(2) 0.2853(3) 0.0254(12) Uani 1 1 d . . .
H42 H 0.5034 0.4278 0.3364 0.031 Uiso 1 1 calc R . .
C43 C 0.5650(4) 0.5010(2) 0.2519(3) 0.0295(13) Uani 1 1 d . . .
C44 C 0.6521(4) 0.4730(2) 0.2652(4) 0.0350(14) Uani 1 1 d . . .
H44A H 0.7008 0.4958 0.2760 0.042 Uiso 1 1 calc R . .
H44B H 0.6596 0.4528 0.3125 0.042 Uiso 1 1 calc R . .
C45 C 0.6576(4) 0.4416(2) 0.1951(4) 0.0388(15) Uani 1 1 d . . .
H45A H 0.6572 0.4620 0.1493 0.047 Uiso 1 1 calc R . .
H45B H 0.6056 0.4212 0.1802 0.047 Uiso 1 1 calc R . .
C46 C 0.7400(4) 0.4100(3) 0.2131(4) 0.0431(16) Uani 1 1 d . . .
H46A H 0.7920 0.4301 0.2324 0.052 Uiso 1 1 calc R . .
H46B H 0.7379 0.3875 0.2557 0.052 Uiso 1 1 calc R . .
C47 C 0.7482(5) 0.3820(3) 0.1399(5) 0.062(2) Uani 1 1 d . . .
H47A H 0.6935 0.3657 0.1160 0.093 Uiso 1 1 calc R . .
H47B H 0.7950 0.3589 0.1558 0.093 Uiso 1 1 calc R . .
H47C H 0.7612 0.4039 0.1014 0.093 Uiso 1 1 calc R . .
C48 C 0.5672(4) 0.5340(2) 0.3249(4) 0.0332(14) Uani 1 1 d . . .
H48A H 0.5741 0.5138 0.3721 0.040 Uiso 1 1 calc R . .
H48B H 0.6193 0.5543 0.3341 0.040 Uiso 1 1 calc R . .
C49 C 0.4875(4) 0.5660(2) 0.3176(4) 0.0419(16) Uani 1 1 d . . .
H49A H 0.4349 0.5461 0.3080 0.050 Uiso 1 1 calc R . .
H49B H 0.4810 0.5869 0.2713 0.050 Uiso 1 1 calc R . .
C50 C 0.4941(5) 0.5966(3) 0.3920(5) 0.0522(18) Uani 1 1 d . . .
H50A H 0.4938 0.5757 0.4369 0.063 Uiso 1 1 calc R . .
H50B H 0.5501 0.6137 0.4051 0.063 Uiso 1 1 calc R . .
C51 C 0.4209(6) 0.6322(3) 0.3819(6) 0.072(3) Uani 1 1 d . . .
H51A H 0.4250 0.6555 0.3419 0.108 Uiso 1 1 calc R . .
H51B H 0.4254 0.6482 0.4322 0.108 Uiso 1 1 calc R . .
H51C H 0.3650 0.6159 0.3651 0.108 Uiso 1 1 calc R . .
C52 C 0.5436(4) 0.5295(2) 0.1742(3) 0.0281(12) Uani 1 1 d . . .
C53 C 0.4654(4) 0.5136(2) 0.1199(3) 0.0287(12) Uani 1 1 d . . .
C54 C 0.4336(4) 0.5357(2) 0.0460(4) 0.0330(14) Uani 1 1 d . . .
H54 H 0.3822 0.5246 0.0098 0.040 Uiso 1 1 calc R . .
C55 C 0.4795(4) 0.5746(2) 0.0267(4) 0.0371(15) Uani 1 1 d . . .
H55 H 0.4587 0.5896 -0.0230 0.045 Uiso 1 1 calc R . .
C56 C 0.5556(4) 0.5912(2) 0.0802(3) 0.0282(12) Uani 1 1 d . . .
C57 C 0.5880(4) 0.5682(2) 0.1545(4) 0.0319(13) Uani 1 1 d . . .
H57 H 0.6397 0.5792 0.1905 0.038 Uiso 1 1 calc R . .
C58 C 0.6010(4) 0.63472(19) 0.0623(3) 0.0282(12) Uani 1 1 d . . .
C59 C 0.6491(4) 0.6646(2) 0.1222(4) 0.0350(14) Uani 1 1 d . . .
H59 H 0.6523 0.6577 0.1757 0.042 Uiso 1 1 calc R . .
C60 C 0.6918(4) 0.7039(2) 0.1042(4) 0.0342(14) Uani 1 1 d . . .
H60 H 0.7240 0.7231 0.1461 0.041 Uiso 1 1 calc R . .
C61 C 0.6417(4) 0.6885(2) -0.0309(3) 0.0292(13) Uani 1 1 d . . .
H61 H 0.6383 0.6970 -0.0838 0.035 Uiso 1 1 calc R . .
C62 C 0.5978(4) 0.64819(19) -0.0171(3) 0.0287(13) Uani 1 1 d . . .
H62 H 0.5659 0.6297 -0.0602 0.034 Uiso 1 1 calc R . .
C63 C 0.5581(17) 0.2737(7) 0.8771(13) 0.138(8) Uani 0.75 1 d P C 3
H63A H 0.5800 0.2497 0.8464 0.166 Uiso 0.75 1 calc PR C 3
H63B H 0.4944 0.2759 0.8558 0.166 Uiso 0.75 1 calc PR C 3
C64 C 0.5655(8) 0.2728(6) 1.1651(10) 0.158(7) Uani 0.75 1 d PD D 3
H64A H 0.5508 0.2806 1.1083 0.189 Uiso 0.75 1 calc PR D 3
H64B H 0.5273 0.2467 1.1726 0.189 Uiso 0.75 1 calc PR D 3
C65 C 0.8393(12) 0.1099(7) 0.3816(11) 0.150(6) Uani 1 1 d U . .
H65A H 0.8739 0.1063 0.3430 0.180 Uiso 1 1 calc R . .
H65B H 0.8231 0.1435 0.3831 0.180 Uiso 1 1 calc R . .
C66 C 0.7522(18) 0.1523(7) 1.0051(13) 0.131(10) Uani 0.50 1 d PDU . .
H66A H 0.7151 0.1626 1.0389 0.157 Uiso 0.50 1 calc PR . .
H66B H 0.7971 0.1768 1.0083 0.157 Uiso 0.50 1 calc PR . .
C67 C 0.855(2) 0.2218(10) 0.545(2) 0.141(11) Uani 0.50 1 d PDU E 1
H67A H 0.8933 0.1977 0.5757 0.211 Uiso 0.50 1 calc PR E 1
H67B H 0.8245 0.2089 0.4932 0.211 Uiso 0.50 1 calc PR E 1
H67C H 0.8126 0.2316 0.5729 0.211 Uiso 0.50 1 calc PR E 1
C17' C -0.1644(5) -0.0292(3) 0.5659(5) 0.0533(19) Uani 0.40 1 d P B 6
H17C H -0.2263 -0.0173 0.5430 0.064 Uiso 0.40 1 d PR B 6
H17D H -0.1637 -0.0614 0.5708 0.064 Uiso 0.40 1 d PR B 6
C18' C -0.1266(14) -0.0247(13) 0.4946(15) 0.102(11) Uani 0.40 1 d P B 6
H18D H -0.1152 0.0089 0.4883 0.153 Uiso 0.40 1 d PR B 6
H18E H -0.1688 -0.0362 0.4471 0.153 Uiso 0.40 1 d PR B 6
H18F H -0.0725 -0.0425 0.5028 0.153 Uiso 0.40 1 d PR B 6
C64' C 0.5655(8) 0.2728(6) 1.1651(10) 0.158(7) Uani 0.25 1 d P F 4
H64C H 0.5144 0.2524 1.1615 0.189 Uiso 0.25 1 calc PR F 4
H64D H 0.6152 0.2561 1.2007 0.189 Uiso 0.25 1 calc PR F 4
C68 C 0.151(2) 0.1377(12) 0.266(2) 0.067(10) Uani 0.25 1 d PD G 2
H68A H 0.2085 0.1524 0.2734 0.101 Uiso 0.25 1 calc PR G 2
H68B H 0.1146 0.1456 0.2134 0.101 Uiso 0.25 1 calc PR G 2
H68C H 0.1580 0.1034 0.2710 0.101 Uiso 0.25 1 calc PR G 2
Cl1 Cl 0.5486(4) 0.32152(19) 1.2179(3) 0.1647(18) Uani 0.75 1 d P D 3
Cl2 Cl 0.6737(7) 0.2550(4) 1.1970(10) 0.294(7) Uani 0.75 1 d PD D 3
Cl3 Cl 0.8996(3) 0.0919(2) 0.4743(3) 0.173(2) Uani 1 1 d . . .
Cl4 Cl 0.7391(3) 0.0725(3) 0.3517(4) 0.198(3) Uani 1 1 d . . .
Cl5 Cl 0.5850(4) 0.2572(3) 0.9792(4) 0.156(2) Uani 0.75 1 d P C 3
Cl6 Cl 0.6048(7) 0.3275(3) 0.8691(7) 0.235(5) Uani 0.75 1 d P C 3
Cl7 Cl 0.8018(10) 0.1012(4) 1.0416(9) 0.206(6) Uani 0.50 1 d PD . .
Cl8 Cl 0.6904(12) 0.1489(8) 0.9107(10) 0.291(10) Uani 0.50 1 d PD . .
Cl1' Cl 0.5486(4) 0.32152(19) 1.2179(3) 0.1647(18) Uani 0.25 1 d P F 4
Cl2' Cl 0.5845(12) 0.2697(5) 1.0716(10) 0.130(5) Uani 0.25 1 d PD F 4
Cu1 Cu 0.24388(4) 0.27401(2) 0.49343(4) 0.0244(2) Uani 1 1 d . . .
N1 N 0.1818(3) 0.23315(15) 0.5584(3) 0.0247(10) Uani 1 1 d . . .
N2 N -0.1835(3) -0.16560(15) 0.9826(3) 0.0236(10) Uani 1 1 d . . .
N3 N 0.6889(3) 0.71618(16) 0.0279(3) 0.0277(11) Uani 1 1 d . . .
N4 N 0.2963(3) 0.31358(15) 0.4181(3) 0.0229(10) Uani 1 1 d . . .
N6 N 0.0602(8) 0.2281(4) 0.3553(6) 0.039(3) Uani 0.50 1 d P H 1
N8 N 0.9150(14) 0.3332(7) 0.6935(10) 0.173(14) Uani 0.50 1 d PD I 2
O1 O 0.3726(3) 0.29057(16) 0.6008(3) 0.0383(10) Uani 1 1 d D H .
O4 O 0.1071(12) 0.2574(9) 0.3809(13) 0.034(3) Uani 0.50 1 d PU H 1
O13' O 0.941(2) 0.3631(10) 0.748(2) 0.118(5) Uani 0.50 1 d P J 1
H13B H 0.9947 0.3487 0.7488 0.142 Uiso 0.50 1 d PR J 1
H13A H 0.8970 0.3553 0.7039 0.142 Uiso 0.50 1 d PR J 1
O5 O 0.0740(14) 0.1990(6) 0.3048(11) 0.113(6) Uani 0.50 1 d P H 1
O6 O -0.0072(10) 0.2263(8) 0.3798(11) 0.124(7) Uani 0.50 1 d P H 1
O10 O 0.9067(16) 0.2626(9) 0.5339(15) 0.149(8) Uani 0.50 1 d PDU E 1
H10A H 0.8998 0.2674 0.4857 0.224 Uiso 0.50 1 calc PR E 1
O11 O 0.8352(13) 0.3234(11) 0.6801(16) 0.224(16) Uani 0.50 1 d PD I 2
O12 O 0.9654(16) 0.3060(9) 0.6678(17) 0.187(10) Uani 0.50 1 d PDU I 2
O13 O 0.947(2) 0.3699(10) 0.733(2) 0.118(5) Uani 0.50 1 d PDU I 2
O15 O 0.1107(19) 0.1555(13) 0.3265(17) 0.111(11) Uani 0.25 1 d PD G 2
H15 H 0.0568 0.1521 0.3135 0.133 Uiso 0.25 1 d PR G 2
O4' O 0.1257(11) 0.2542(9) 0.3723(13) 0.034(3) Uani 0.50 1 d PU K 2
H4A H 0.1268 0.2235 0.3595 0.041 Uiso 0.50 1 d PR K 2
H4B H 0.0757 0.2549 0.3801 0.041 Uiso 0.50 1 d PR K 2
O9 O -0.0513(11) 0.2626(7) 0.3983(11) 0.038(4) Uani 0.25 1 d PDU L 2
H9 H -0.0575 0.2593 0.4438 0.057 Uiso 0.25 1 calc PR L 2
C69 C -0.134(2) 0.2514(18) 0.340(2) 0.098(14) Uani 0.25 1 d PDU L 2
H69A H -0.1751 0.2772 0.3375 0.147 Uiso 0.25 1 calc PR L 2
H69B H -0.1579 0.2222 0.3547 0.147 Uiso 0.25 1 calc PR L 2
H69C H -0.1234 0.2474 0.2876 0.147 Uiso 0.25 1 calc PR L 2
O2 O 0.365(2) 0.3396(8) 0.6922(15) 0.152(13) Uani 0.60 1 d PD H 3
O3 O 0.3870(7) 0.2633(3) 0.7170(5) 0.057(2) Uani 0.60 1 d PD H 3
N5 N 0.3758(7) 0.2952(7) 0.674(2) 0.037(2) Uani 0.60 1 d PD H 3
O2' O 0.3291(10) 0.3334(7) 0.6875(11) 0.031(4) Uani 0.40 1 d PD H 4
N5' N 0.3819(17) 0.3076(12) 0.667(3) 0.037(2) Uani 0.40 1 d PD H 4
O3' O 0.4482(11) 0.3024(10) 0.7267(10) 0.102(7) Uani 0.40 1 d PD H 4

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
C1 0.022(3) 0.019(3) 0.041(3) 0.005(2) 0.015(3) -0.001(2)
C2 0.025(3) 0.018(3) 0.039(3) 0.002(2) 0.010(2) -0.001(2)
C3 0.031(3) 0.021(3) 0.026(3) 0.003(2) 0.012(2) -0.002(2)
C4 0.024(3) 0.023(3) 0.029(3) 0.002(2) 0.010(2) -0.001(2)
C5 0.033(3) 0.015(3) 0.032(3) 0.000(2) 0.012(3) 0.001(2)
C6 0.021(3) 0.024(3) 0.023(3) 0.002(2) 0.005(2) -0.005(2)
C7 0.024(3) 0.018(3) 0.028(3) 0.000(2) 0.006(2) -0.002(2)
C8 0.026(3) 0.019(3) 0.025(3) 0.001(2) 0.008(2) -0.003(2)
C9 0.021(3) 0.022(3) 0.024(3) 0.000(2) 0.005(2) -0.008(2)
C10 0.025(3) 0.021(3) 0.034(3) -0.004(2) 0.011(2) -0.004(2)
C11 0.027(3) 0.026(3) 0.025(3) 0.002(2) 0.012(2) -0.005(2)
C12 0.024(3) 0.022(3) 0.019(3) 0.003(2) 0.005(2) -0.005(2)
C13 0.022(3) 0.024(3) 0.021(3) 0.001(2) 0.003(2) -0.005(2)
C14 0.027(3) 0.019(3) 0.023(3) 0.002(2) 0.008(2) -0.004(2)
C15 0.032(3) 0.024(3) 0.025(3) -0.003(2) 0.012(2) -0.003(2)
C16 0.031(3) 0.036(3) 0.041(4) -0.008(3) 0.003(3) -0.004(3)
C17 0.043(4) 0.058(5) 0.048(4) -0.021(4) -0.007(3) -0.004(3)
C18 0.042(7) 0.051(8) 0.067(9) -0.025(7) -0.006(6) -0.019(6)
C19 0.026(3) 0.022(3) 0.028(3) 0.003(2) 0.009(2) 0.000(2)
C20 0.030(3) 0.028(3) 0.028(3) 0.001(2) 0.007(2) 0.001(2)
C21 0.032(3) 0.038(3) 0.040(4) -0.003(3) 0.008(3) 0.003(3)
C22 0.031(4) 0.066(5) 0.054(4) -0.011(4) 0.000(3) 0.011(3)
C23 0.024(3) 0.025(3) 0.030(3) 0.000(2) 0.011(2) -0.002(2)
C24 0.027(3) 0.018(3) 0.033(3) 0.002(2) 0.009(2) -0.002(2)
C25 0.021(3) 0.027(3) 0.021(3) 0.005(2) 0.005(2) -0.006(2)
C26 0.025(3) 0.021(3) 0.023(3) 0.000(2) 0.010(2) -0.002(2)
C27 0.026(3) 0.021(3) 0.028(3) 0.005(2) 0.011(2) 0.001(2)
C28 0.036(3) 0.019(3) 0.031(3) -0.002(2) 0.012(3) -0.004(2)
C29 0.042(3) 0.021(3) 0.028(3) 0.002(2) 0.017(3) 0.002(2)
C30 0.035(3) 0.022(3) 0.031(3) -0.001(2) 0.017(3) -0.002(2)
C31 0.031(3) 0.024(3) 0.029(3) 0.003(2) 0.014(2) -0.001(2)
C32 0.022(3) 0.019(3) 0.032(3) 0.001(2) 0.009(2) -0.003(2)
C33 0.025(3) 0.021(3) 0.030(3) 0.005(2) 0.005(2) 0.000(2)
C34 0.024(3) 0.018(3) 0.030(3) 0.004(2) 0.011(2) -0.004(2)
C35 0.023(3) 0.028(3) 0.035(3) 0.005(2) 0.013(2) 0.001(2)
C36 0.024(3) 0.023(3) 0.035(3) 0.010(2) 0.013(2) 0.008(2)
C37 0.027(3) 0.019(3) 0.027(3) 0.003(2) 0.010(2) -0.001(2)
C38 0.032(3) 0.029(3) 0.026(3) 0.001(2) 0.003(2) -0.013(2)
C39 0.030(3) 0.032(3) 0.024(3) 0.008(2) 0.001(2) -0.009(2)
C40 0.026(3) 0.025(3) 0.026(3) 0.005(2) 0.004(2) -0.009(2)
C41 0.026(3) 0.024(3) 0.030(3) 0.006(2) 0.006(2) -0.007(2)
C42 0.023(3) 0.028(3) 0.024(3) 0.010(2) 0.004(2) -0.001(2)
C43 0.024(3) 0.032(3) 0.027(3) 0.010(2) -0.002(2) -0.011(2)
C44 0.027(3) 0.039(3) 0.034(3) 0.012(3) 0.000(3) -0.012(3)
C45 0.028(3) 0.044(4) 0.041(4) 0.004(3) 0.004(3) -0.006(3)
C46 0.033(3) 0.044(4) 0.049(4) 0.007(3) 0.005(3) 0.002(3)
C47 0.043(4) 0.076(6) 0.063(5) -0.001(4) 0.007(4) 0.006(4)
C48 0.029(3) 0.039(3) 0.028(3) 0.006(3) 0.001(2) -0.013(3)
C49 0.043(4) 0.039(4) 0.042(4) 0.001(3) 0.008(3) -0.015(3)
C50 0.060(5) 0.042(4) 0.051(4) -0.005(3) 0.009(4) -0.010(3)
C51 0.067(6) 0.059(5) 0.094(7) -0.031(5) 0.027(5) -0.011(4)
C52 0.026(3) 0.029(3) 0.027(3) 0.009(2) 0.001(2) -0.005(2)
C53 0.029(3) 0.026(3) 0.029(3) 0.008(2) 0.003(2) -0.007(2)
C54 0.034(3) 0.030(3) 0.031(3) 0.006(3) 0.001(3) -0.014(3)
C55 0.043(4) 0.035(3) 0.032(3) 0.015(3) 0.007(3) -0.007(3)
C56 0.030(3) 0.024(3) 0.031(3) 0.005(2) 0.009(2) -0.011(2)
C57 0.028(3) 0.032(3) 0.034(3) 0.005(3) 0.006(3) -0.011(2)
C58 0.037(3) 0.019(3) 0.031(3) 0.006(2) 0.013(3) -0.004(2)
C59 0.057(4) 0.029(3) 0.025(3) 0.003(2) 0.021(3) -0.010(3)
C60 0.052(4) 0.025(3) 0.030(3) -0.005(3) 0.019(3) -0.009(3)
C61 0.042(3) 0.023(3) 0.028(3) 0.000(2) 0.018(3) -0.005(2)
C62 0.044(3) 0.020(3) 0.024(3) 0.002(2) 0.013(3) -0.007(2)
C63 0.20(2) 0.121(15) 0.136(17) 0.011(12) 0.119(18) 0.021(14)
C64 0.113(12) 0.137(14) 0.25(2) 0.005(14) 0.096(14) 0.001(10)
C65 0.162(8) 0.152(8) 0.146(8) -0.008(6) 0.058(6) 0.020(6)
C66 0.130(12) 0.129(12) 0.132(12) 0.000(7) 0.032(7) -0.003(7)
C67 0.140(13) 0.136(13) 0.142(13) 0.002(7) 0.031(7) 0.007(7)
C17' 0.043(4) 0.058(5) 0.048(4) -0.021(4) -0.007(3) -0.004(3)
C18' 0.034(11) 0.19(3) 0.070(16) -0.054(19) -0.011(11) 0.011(15)
C64' 0.113(12) 0.137(14) 0.25(2) 0.005(14) 0.096(14) 0.001(10)
C68 0.051(18) 0.06(2) 0.09(3) -0.06(2) 0.023(18) -0.018(15)
Cl1 0.167(4) 0.158(4) 0.164(4) -0.002(3) 0.036(3) -0.020(3)
Cl2 0.208(10) 0.227(10) 0.48(2) 0.066(12) 0.155(13) 0.039(8)
Cl3 0.128(3) 0.252(6) 0.138(4) -0.030(4) 0.031(3) -0.065(4)
Cl4 0.106(3) 0.304(8) 0.184(5) -0.109(5) 0.037(3) -0.004(4)
Cl5 0.105(4) 0.209(7) 0.148(5) 0.022(5) 0.027(4) -0.026(4)
Cl6 0.264(10) 0.158(6) 0.352(14) 0.059(7) 0.203(10) 0.043(6)
Cl7 0.257(13) 0.154(9) 0.264(14) 0.074(9) 0.169(12) 0.071(9)
Cl8 0.276(18) 0.38(2) 0.255(18) -0.157(17) 0.131(16) -0.020(17)
Cl1' 0.167(4) 0.158(4) 0.164(4) -0.002(3) 0.036(3) -0.020(3)
Cl2' 0.137(13) 0.106(10) 0.162(15) 0.016(10) 0.064(12) 0.007(9)
Cu1 0.0337(4) 0.0133(3) 0.0342(4) 0.0031(3) 0.0233(3) 0.0033(3)
N1 0.031(2) 0.018(2) 0.029(2) 0.0017(19) 0.015(2) 0.0040(18)
N2 0.029(2) 0.019(2) 0.028(2) -0.0006(19) 0.016(2) -0.0033(18)
N3 0.039(3) 0.019(2) 0.032(3) -0.002(2) 0.020(2) -0.004(2)
N4 0.028(2) 0.017(2) 0.027(2) 0.0004(19) 0.015(2) 0.0020(18)
N6 0.053(7) 0.034(6) 0.031(6) 0.008(5) 0.012(5) 0.004(5)
N8 0.13(2) 0.19(3) 0.20(3) -0.14(3) 0.05(2) -0.05(2)
O1 0.041(2) 0.038(2) 0.038(3) -0.005(2) 0.015(2) 0.0012(19)
O4 0.034(5) 0.031(3) 0.037(4) 0.003(3) 0.009(3) -0.004(4)
O13' 0.120(6) 0.102(7) 0.124(8) 0.009(6) 0.020(5) 0.009(5)
O5 0.157(16) 0.074(11) 0.124(14) -0.035(10) 0.065(13) -0.064(11)
O6 0.067(9) 0.20(2) 0.127(14) 0.043(13) 0.064(10) -0.016(11)
O10 0.136(9) 0.157(10) 0.153(10) -0.004(7) 0.035(7) 0.003(6)
O11 0.13(2) 0.38(5) 0.16(2) 0.07(3) 0.033(18) -0.03(2)
O12 0.191(12) 0.187(12) 0.191(12) 0.002(7) 0.061(7) -0.002(7)
O13 0.120(6) 0.102(7) 0.124(8) 0.009(6) 0.020(5) 0.009(5)
O15 0.10(2) 0.11(3) 0.09(2) -0.05(2) -0.017(18) -0.03(2)
O4' 0.034(5) 0.031(3) 0.037(4) 0.003(3) 0.009(3) -0.004(4)
O9 0.029(6) 0.043(7) 0.042(6) -0.003(5) 0.012(5) -0.014(5)
C69 0.097(15) 0.097(15) 0.099(15) -0.002(7) 0.028(8) -0.001(7)
O2 0.33(4) 0.060(10) 0.095(14) -0.030(9) 0.11(2) -0.024(18)
O3 0.079(7) 0.055(5) 0.037(5) 0.023(4) 0.018(4) 0.021(5)
N5 0.055(4) 0.026(11) 0.032(7) 0.012(8) 0.013(4) -0.015(4)
O2' 0.045(7) 0.034(9) 0.016(6) 0.002(6) 0.010(5) 0.023(6)
N5' 0.055(4) 0.026(11) 0.032(7) 0.012(8) 0.013(4) -0.015(4)
O3' 0.057(10) 0.20(2) 0.045(9) -0.008(12) 0.005(8) 0.023(13)

_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

C1 N2 1.324(7) . ?
C1 C2 1.370(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(8) . ?
C3 C6 1.466(7) . ?
C4 C5 1.388(8) . ?
C4 H4 0.9300 . ?
C5 N2 1.332(7) . ?
C5 H5 0.9300 . ?
C6 C11 1.383(8) . ?
C6 C7 1.399(7) . ?
C7 C8 1.385(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(7) . ?
C8 C14 1.519(7) . ?
C9 C10 1.394(7) . ?
C9 C12 1.448(7) . ?
C10 C11 1.374(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C23 1.388(8) . ?
C12 C13 1.400(7) . ?
C13 C26 1.379(7) . ?
C13 C14 1.520(7) . ?
C14 C19 1.534(8) . ?
C14 C15 1.534(8) . ?
C15 C16 1.518(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.534(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.460(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 1.0012 . ?
C17 H17D 0.9006 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H17D 0.5913 . ?
C19 C20 1.510(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.516(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.514(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.404(8) . ?
C25 C27 1.474(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(8) . ?
C27 C31 1.407(8) . ?
C28 C29 1.368(8) . ?
C28 H28 0.9300 . ?
C29 N1 1.349(7) . ?
C29 H29 0.9300 . ?
C30 N1 1.347(7) . ?
C30 C31 1.366(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N4 1.347(7) . ?
C32 C33 1.367(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(8) . ?
C34 C37 1.484(7) . ?
C35 C36 1.379(7) . ?
C35 H35 0.9300 . ?
C36 N4 1.337(7) . ?
C36 H36 0.9300 . ?
C37 C42 1.399(8) . ?
C37 C38 1.399(8) . ?
C38 C39 1.376(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.392(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(8) . ?
C40 C53 1.464(7) . ?
C41 C42 1.375(7) . ?
C41 C43 1.538(7) . ?
C42 H42 0.9300 . ?
C43 C52 1.515(8) . ?
C43 C44 1.535(9) . ?
C43 C48 1.549(9) . ?
C44 C45 1.511(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.524(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.517(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.511(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.520(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.490(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C57 1.373(8) . ?
C52 C53 1.401(8) . ?
C53 C54 1.380(8) . ?
C54 C55 1.388(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.378(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.399(8) . ?
C56 C58 1.477(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.381(8) . ?
C58 C62 1.407(8) . ?
C59 C60 1.360(8) . ?
C59 H59 0.9300 . ?
C60 N3 1.348(7) . ?
C60 H60 0.9300 . ?
C61 N3 1.329(8) . ?
C61 C62 1.369(8) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 Cl6 1.68(2) . ?
C63 Cl5 1.76(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 Cl1 1.691(16) . ?
C64 Cl2 1.710(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 Cl3 1.699(19) . ?
C65 Cl4 1.839(19) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 Cl8 1.659(10) . ?
C66 Cl7 1.661(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 O10 1.435(10) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C18' H17B 0.5610 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C68 O15 1.448(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
Cu1 N3 2.009(4) 2_645 ?
Cu1 N1 2.018(4) . ?
Cu1 N2 2.023(4) 2_556 ?
Cu1 N4 2.035(4) . ?
Cu1 O1 2.391(5) . ?
Cu1 O4 2.52(2) . ?
N2 Cu1 2.023(4) 2_546 ?
N3 Cu1 2.009(4) 2_655 ?
N6 O4 1.11(3) . ?
N6 O6 1.240(17) . ?
N6 O5 1.249(19) . ?
N8 O11 1.241(10) . ?
N8 O13 1.248(10) . ?
N8 O12 1.257(10) . ?
O1 N5' 1.20(6) . ?
O1 N5 1.26(4) . ?
O13' H13B 0.9304 . ?
O13' H13B 0.9304 . ?
O13' H13A 0.9070 . ?
O10 H10A 0.8200 . ?
O13 H13B 0.9390 . ?
O13 H13A 0.8975 . ?
O15 H15 0.8200 . ?
O4' H4A 0.8835 . ?
O4' H4B 0.8296 . ?
O9 C69 1.448(10) . ?
O9 H9 0.8200 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O2 N5 1.29(4) . ?
O3 N5 1.134(18) . ?
O2' N5' 1.22(5) . ?
N5' O3' 1.27(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 123.4(5) . . ?
N2 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 116.7(5) . . ?
C4 C3 C6 124.0(5) . . ?
C2 C3 C6 119.3(5) . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N2 C5 C4 123.1(5) . . ?
N2 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C11 C6 C7 120.0(5) . . ?
C11 C6 C3 119.9(5) . . ?
C7 C6 C3 119.8(5) . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 120.3(5) . . ?
C7 C8 C14 128.5(5) . . ?
C9 C8 C14 111.2(4) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 C12 131.1(5) . . ?
C8 C9 C12 108.4(5) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C6 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C6 C11 H11 119.1 . . ?
C23 C12 C13 120.8(5) . . ?
C23 C12 C9 130.5(5) . . ?
C13 C12 C9 108.7(5) . . ?
C26 C13 C12 120.2(5) . . ?
C26 C13 C14 128.7(5) . . ?
C12 C13 C14 111.1(4) . . ?
C8 C14 C13 100.6(4) . . ?
C8 C14 C19 112.6(4) . . ?
C13 C14 C19 111.4(4) . . ?
C8 C14 C15 111.8(4) . . ?
C13 C14 C15 111.8(4) . . ?
C19 C14 C15 108.5(4) . . ?
C16 C15 C14 115.6(5) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 113.6(5) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 113.1(8) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17C 104.4 . . ?
C16 C17 H17C 112.3 . . ?
H17A C17 H17C 4.5 . . ?
H17B C17 H17C 108.5 . . ?
C18 C17 H17D 9.5 . . ?
C16 C17 H17D 115.4 . . ?
H17A C17 H17D 115.0 . . ?
H17B C17 H17D 99.8 . . ?
H17C C17 H17D 110.6 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H17D 14.6 . . ?
H18A C18 H17D 98.9 . . ?
H18B C18 H17D 105.0 . . ?
H18C C18 H17D 123.6 . . ?
C20 C19 C14 116.8(4) . . ?
C20 C19 H19A 108.1 . . ?
C14 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C14 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 112.4(5) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 114.2(5) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C12 118.6(5) . . ?
C24 C23 H23 120.7 . . ?
C12 C23 H23 120.7 . . ?
C23 C24 C25 121.4(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 C27 120.5(5) . . ?
C26 C25 C27 119.9(5) . . ?
C13 C26 C25 119.6(5) . . ?
C13 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C31 116.4(5) . . ?
C28 C27 C25 122.8(5) . . ?
C31 C27 C25 120.8(5) . . ?
C29 C28 C27 121.1(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N1 C29 C28 122.4(5) . . ?
N1 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
N1 C30 C31 123.5(5) . . ?
N1 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C27 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C27 C31 H31 120.2 . . ?
N4 C32 C33 122.1(5) . . ?
N4 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 120.7(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 116.7(5) . . ?
C33 C34 C37 119.7(5) . . ?
C35 C34 C37 123.5(5) . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
N4 C36 C35 122.2(5) . . ?
N4 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C42 C37 C38 119.3(5) . . ?
C42 C37 C34 121.5(5) . . ?
C38 C37 C34 119.0(5) . . ?
C39 C38 C37 121.5(5) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 118.5(5) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 C53 109.2(5) . . ?
C39 C40 C53 130.4(5) . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 C43 127.7(5) . . ?
C40 C41 C43 111.0(5) . . ?
C41 C42 C37 119.0(5) . . ?
C41 C42 H42 120.5 . . ?
C37 C42 H42 120.5 . . ?
C52 C43 C44 112.0(5) . . ?
C52 C43 C41 100.2(4) . . ?
C44 C43 C41 111.2(5) . . ?
C52 C43 C48 111.0(5) . . ?
C44 C43 C48 110.7(5) . . ?
C41 C43 C48 111.3(5) . . ?
C45 C44 C43 114.3(5) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 113.3(5) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 112.4(6) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C43 116.2(5) . . ?
C49 C48 H48A 108.2 . . ?
C43 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
C43 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 C50 113.0(6) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 113.4(7) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 119.6(5) . . ?
C57 C52 C43 128.5(5) . . ?
C53 C52 C43 111.9(5) . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 C40 131.6(5) . . ?
C52 C53 C40 107.6(5) . . ?
C53 C54 C55 119.0(5) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 120.8(6) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 119.8(5) . . ?
C55 C56 C58 120.9(5) . . ?
C57 C56 C58 119.2(5) . . ?
C52 C57 C56 120.0(5) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C62 116.0(5) . . ?
C59 C58 C56 122.2(5) . . ?
C62 C58 C56 121.8(5) . . ?
C60 C59 C58 121.1(5) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
N3 C60 C59 122.4(6) . . ?
N3 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
N3 C61 C62 123.0(5) . . ?
N3 C61 H61 118.5 . . ?
C62 C61 H61 118.5 . . ?
C61 C62 C58 119.8(5) . . ?
C61 C62 H62 120.1 . . ?
C58 C62 H62 120.1 . . ?
Cl6 C63 Cl5 108.7(14) . . ?
Cl6 C63 H63A 110.0 . . ?
Cl5 C63 H63A 110.0 . . ?
Cl6 C63 H63B 110.0 . . ?
Cl5 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
Cl1 C64 Cl2 110.1(11) . . ?
Cl1 C64 H64A 109.6 . . ?
Cl2 C64 H64A 109.6 . . ?
Cl1 C64 H64B 109.6 . . ?
Cl2 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
Cl3 C65 Cl4 108.5(10) . . ?
Cl3 C65 H65A 110.0 . . ?
Cl4 C65 H65A 110.0 . . ?
Cl3 C65 H65B 110.0 . . ?
Cl4 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
Cl8 C66 Cl7 114.5(17) . . ?
Cl8 C66 H66A 108.6 . . ?
Cl7 C66 H66A 108.6 . . ?
Cl8 C66 H66B 108.6 . . ?
Cl7 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
H17B C18' H18D 103.9 . . ?
H17B C18' H18E 122.7 . . ?
H18D C18' H18E 109.5 . . ?
H17B C18' H18F 101.1 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
O15 C68 H68A 109.5 . . ?
O15 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O15 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N3 Cu1 N1 90.34(17) 2_645 . ?
N3 Cu1 N2 176.43(19) 2_645 2_556 ?
N1 Cu1 N2 91.85(17) . 2_556 ?
N3 Cu1 N4 89.68(17) 2_645 . ?
N1 Cu1 N4 174.25(19) . . ?
N2 Cu1 N4 88.44(17) 2_556 . ?
N3 Cu1 O1 85.43(18) 2_645 . ?
N1 Cu1 O1 96.38(18) . . ?
N2 Cu1 O1 91.52(17) 2_556 . ?
N4 Cu1 O1 89.36(17) . . ?
N3 Cu1 O4 95.3(5) 2_645 . ?
N1 Cu1 O4 83.5(5) . . ?
N2 Cu1 O4 87.7(5) 2_556 . ?
N4 Cu1 O4 90.8(5) . . ?
O1 Cu1 O4 179.2(5) . . ?
C30 N1 C29 117.0(5) . . ?
C30 N1 Cu1 123.0(4) . . ?
C29 N1 Cu1 120.0(4) . . ?
C1 N2 C5 117.6(4) . . ?
C1 N2 Cu1 117.6(3) . 2_546 ?
C5 N2 Cu1 124.6(4) . 2_546 ?
C61 N3 C60 117.7(5) . . ?
C61 N3 Cu1 122.4(4) . 2_655 ?
C60 N3 Cu1 119.9(4) . 2_655 ?
C36 N4 C32 118.2(4) . . ?
C36 N4 Cu1 124.1(4) . . ?
C32 N4 Cu1 117.6(3) . . ?
O4 N6 O6 115.4(17) . . ?
O4 N6 O5 122.4(16) . . ?
O6 N6 O5 122.2(16) . . ?
O4 N6 H4A 60.9 . . ?
O6 N6 H4A 155.1 . . ?
O5 N6 H4A 67.0 . . ?
O4 N6 H4B 25.3 . . ?
O6 N6 H4B 91.1 . . ?
O5 N6 H4B 146.0 . . ?
H4A N6 H4B 85.8 . . ?
O11 N8 O13 120.9(8) . . ?
O11 N8 O12 120.1(8) . . ?
O13 N8 O12 119.0(8) . . ?
O11 N8 H13B 148.7 . . ?
O13 N8 H13B 40.6 . . ?
O12 N8 H13B 84.0 . . ?
O11 N8 H13A 77.8 . . ?
O13 N8 H13A 45.0 . . ?
O12 N8 H13A 158.1 . . ?
H13B N8 H13A 84.7 . . ?
N5' O1 N5 18.1(11) . . ?
N5' O1 Cu1 132.1(13) . . ?
N5 O1 Cu1 126.6(5) . . ?
N6 O4 Cu1 141.1(18) . . ?
N6 O4 H4A 56.2 . . ?
Cu1 O4 H4A 99.1 . . ?
N6 O4 H4B 48.2 . . ?
Cu1 O4 H4B 133.2 . . ?
H4A O4 H4B 103.7 . . ?
H13B O13' H13B 0.0 . . ?
H13B O13' H13A 113.0 . . ?
H13B O13' H13A 113.0 . . ?
N6 O5 H15 118.2 . . ?
N6 O5 H4A 48.4 . . ?
H15 O5 H4A 123.0 . . ?
N8 O11 H13A 32.9 . . ?
N8 O13 H13B 79.7 . . ?
N8 O13 H13A 34.5 . . ?
H13B O13 H13A 113.1 . . ?
C68 O15 H15 112.5 . . ?
H4A O4' H4B 98.3 . . ?
C69 O9 H9 109.5 . . ?
O9 C69 H69A 109.5 . . ?
O9 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O9 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O3 N5 O1 122(3) . . ?
O3 N5 O2 127(3) . . ?
O1 N5 O2 111.3(14) . . ?
O1 N5' O2' 126(3) . . ?
O1 N5' O3' 126(4) . . ?
O2' N5' O3' 107(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
N2 C1 C2 C3 1.3(9) . . . . ?
C1 C2 C3 C4 -2.8(8) . . . . ?
C1 C2 C3 C6 176.7(5) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C6 C3 C4 C5 -177.8(5) . . . . ?
C3 C4 C5 N2 1.0(9) . . . . ?
C4 C3 C6 C11 -142.3(6) . . . . ?
C2 C3 C6 C11 38.2(8) . . . . ?
C4 C3 C6 C7 42.9(8) . . . . ?
C2 C3 C6 C7 -136.6(6) . . . . ?
C11 C6 C7 C8 -3.1(8) . . . . ?
C3 C6 C7 C8 171.7(5) . . . . ?
C6 C7 C8 C9 2.5(8) . . . . ?
C6 C7 C8 C14 -173.3(5) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C14 C8 C9 C10 176.9(5) . . . . ?
C7 C8 C9 C12 -177.8(5) . . . . ?
C14 C8 C9 C12 -1.4(6) . . . . ?
C8 C9 C10 C11 -2.6(8) . . . . ?
C12 C9 C10 C11 175.2(5) . . . . ?
C9 C10 C11 C6 1.9(8) . . . . ?
C7 C6 C11 C10 1.0(8) . . . . ?
C3 C6 C11 C10 -173.9(5) . . . . ?
C10 C9 C12 C23 2.2(10) . . . . ?
C8 C9 C12 C23 -179.8(6) . . . . ?
C10 C9 C12 C13 -177.0(6) . . . . ?
C8 C9 C12 C13 1.1(6) . . . . ?
C23 C12 C13 C26 1.1(8) . . . . ?
C9 C12 C13 C26 -179.7(5) . . . . ?
C23 C12 C13 C14 -179.6(5) . . . . ?
C9 C12 C13 C14 -0.4(6) . . . . ?
C7 C8 C14 C13 177.2(5) . . . . ?
C9 C8 C14 C13 1.1(6) . . . . ?
C7 C8 C14 C19 -64.1(7) . . . . ?
C9 C8 C14 C19 119.8(5) . . . . ?
C7 C8 C14 C15 58.4(7) . . . . ?
C9 C8 C14 C15 -117.7(5) . . . . ?
C26 C13 C14 C8 178.8(5) . . . . ?
C12 C13 C14 C8 -0.4(6) . . . . ?
C26 C13 C14 C19 59.3(7) . . . . ?
C12 C13 C14 C19 -120.0(5) . . . . ?
C26 C13 C14 C15 -62.3(7) . . . . ?
C12 C13 C14 C15 118.4(5) . . . . ?
C8 C14 C15 C16 54.7(6) . . . . ?
C13 C14 C15 C16 -57.2(6) . . . . ?
C19 C14 C15 C16 179.5(5) . . . . ?
C14 C15 C16 C17 -178.2(5) . . . . ?
C15 C16 C17 C18 68.6(10) . . . . ?
C8 C14 C19 C20 -52.0(6) . . . . ?
C13 C14 C19 C20 60.1(6) . . . . ?
C15 C14 C19 C20 -176.4(5) . . . . ?
C14 C19 C20 C21 -170.8(5) . . . . ?
C19 C20 C21 C22 -178.1(6) . . . . ?
C13 C12 C23 C24 -1.8(8) . . . . ?
C9 C12 C23 C24 179.1(5) . . . . ?
C12 C23 C24 C25 0.5(8) . . . . ?
C23 C24 C25 C26 1.4(8) . . . . ?
C23 C24 C25 C27 -173.2(5) . . . . ?
C12 C13 C26 C25 1.0(8) . . . . ?
C14 C13 C26 C25 -178.2(5) . . . . ?
C24 C25 C26 C13 -2.2(8) . . . . ?
C27 C25 C26 C13 172.5(5) . . . . ?
C24 C25 C27 C28 -150.6(6) . . . . ?
C26 C25 C27 C28 34.7(8) . . . . ?
C24 C25 C27 C31 31.7(8) . . . . ?
C26 C25 C27 C31 -143.0(5) . . . . ?
C31 C27 C28 C29 1.6(8) . . . . ?
C25 C27 C28 C29 -176.2(5) . . . . ?
C27 C28 C29 N1 -2.2(9) . . . . ?
N1 C30 C31 C27 0.5(9) . . . . ?
C28 C27 C31 C30 -0.8(8) . . . . ?
C25 C27 C31 C30 177.0(5) . . . . ?
N4 C32 C33 C34 -0.6(8) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C32 C33 C34 C37 -177.2(5) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C37 C34 C35 C36 177.7(5) . . . . ?
C34 C35 C36 N4 -0.7(9) . . . . ?
C33 C34 C37 C42 143.7(6) . . . . ?
C35 C34 C37 C42 -33.5(8) . . . . ?
C33 C34 C37 C38 -30.9(8) . . . . ?
C35 C34 C37 C38 152.0(6) . . . . ?
C42 C37 C38 C39 -0.3(9) . . . . ?
C34 C37 C38 C39 174.4(5) . . . . ?
C37 C38 C39 C40 -2.2(9) . . . . ?
C38 C39 C40 C41 3.3(9) . . . . ?
C38 C39 C40 C53 -176.7(6) . . . . ?
C39 C40 C41 C42 -2.1(9) . . . . ?
C53 C40 C41 C42 177.9(5) . . . . ?
C39 C40 C41 C43 178.7(5) . . . . ?
C53 C40 C41 C43 -1.3(7) . . . . ?
C40 C41 C42 C37 -0.4(9) . . . . ?
C43 C41 C42 C37 178.7(5) . . . . ?
C38 C37 C42 C41 1.6(8) . . . . ?
C34 C37 C42 C41 -172.9(5) . . . . ?
C42 C41 C43 C52 -177.5(6) . . . . ?
C40 C41 C43 C52 1.7(6) . . . . ?
C42 C41 C43 C44 63.9(8) . . . . ?
C40 C41 C43 C44 -116.9(6) . . . . ?
C42 C41 C43 C48 -60.0(8) . . . . ?
C40 C41 C43 C48 119.2(5) . . . . ?
C52 C43 C44 C45 -52.6(7) . . . . ?
C41 C43 C44 C45 58.7(6) . . . . ?
C48 C43 C44 C45 -177.1(5) . . . . ?
C43 C44 C45 C46 -173.5(5) . . . . ?
C44 C45 C46 C47 -175.1(6) . . . . ?
C52 C43 C48 C49 51.3(7) . . . . ?
C44 C43 C48 C49 176.4(5) . . . . ?
C41 C43 C48 C49 -59.4(7) . . . . ?
C43 C48 C49 C50 179.1(5) . . . . ?
C48 C49 C50 C51 173.5(6) . . . . ?
C44 C43 C52 C57 -66.4(8) . . . . ?
C41 C43 C52 C57 175.6(6) . . . . ?
C48 C43 C52 C57 57.9(8) . . . . ?
C44 C43 C52 C53 116.5(6) . . . . ?
C41 C43 C52 C53 -1.5(7) . . . . ?
C48 C43 C52 C53 -119.2(5) . . . . ?
C57 C52 C53 C54 1.4(9) . . . . ?
C43 C52 C53 C54 178.7(6) . . . . ?
C57 C52 C53 C40 -176.5(6) . . . . ?
C43 C52 C53 C40 0.8(7) . . . . ?
C41 C40 C53 C54 -177.3(7) . . . . ?
C39 C40 C53 C54 2.7(12) . . . . ?
C41 C40 C53 C52 0.3(7) . . . . ?
C39 C40 C53 C52 -179.7(6) . . . . ?
C52 C53 C54 C55 -1.0(10) . . . . ?
C40 C53 C54 C55 176.3(6) . . . . ?
C53 C54 C55 C56 -0.2(10) . . . . ?
C54 C55 C56 C57 1.1(10) . . . . ?
C54 C55 C56 C58 -175.5(6) . . . . ?
C53 C52 C57 C56 -0.5(9) . . . . ?
C43 C52 C57 C56 -177.4(6) . . . . ?
C55 C56 C57 C52 -0.7(9) . . . . ?
C58 C56 C57 C52 175.9(6) . . . . ?
C55 C56 C58 C59 150.3(6) . . . . ?
C57 C56 C58 C59 -26.3(9) . . . . ?
C55 C56 C58 C62 -29.8(9) . . . . ?
C57 C56 C58 C62 153.6(6) . . . . ?
C62 C58 C59 C60 -1.3(9) . . . . ?
C56 C58 C59 C60 178.6(6) . . . . ?
C58 C59 C60 N3 0.7(10) . . . . ?
N3 C61 C62 C58 0.6(9) . . . . ?
C59 C58 C62 C61 0.7(9) . . . . ?
C56 C58 C62 C61 -179.2(5) . . . . ?
C31 C30 N1 C29 -1.0(8) . . . . ?
C31 C30 N1 Cu1 179.0(4) . . . . ?
C28 C29 N1 C30 1.8(8) . . . . ?
C28 C29 N1 Cu1 -178.2(4) . . . . ?
N3 Cu1 N1 C30 133.2(5) 2_645 . . . ?
N2 Cu1 N1 C30 -43.9(5) 2_556 . . . ?
N4 Cu1 N1 C30 -136.7(16) . . . . ?
O1 Cu1 N1 C30 47.8(5) . . . . ?
O4 Cu1 N1 C30 -131.4(7) . . . . ?
N3 Cu1 N1 C29 -46.8(4) 2_645 . . . ?
N2 Cu1 N1 C29 136.1(4) 2_556 . . . ?
N4 Cu1 N1 C29 43.3(18) . . . . ?
O1 Cu1 N1 C29 -132.2(4) . . . . ?
O4 Cu1 N1 C29 48.6(7) . . . . ?
C2 C1 N2 C5 1.4(8) . . . . ?
C2 C1 N2 Cu1 -175.6(5) . . . 2_546 ?
C4 C5 N2 C1 -2.5(8) . . . . ?
C4 C5 N2 Cu1 174.2(4) . . . 2_546 ?
C62 C61 N3 C60 -1.2(9) . . . . ?
C62 C61 N3 Cu1 178.0(4) . . . 2_655 ?
C59 C60 N3 C61 0.6(9) . . . . ?
C59 C60 N3 Cu1 -178.6(5) . . . 2_655 ?
C35 C36 N4 C32 0.3(8) . . . . ?
C35 C36 N4 Cu1 -177.1(4) . . . . ?
C33 C32 N4 C36 0.4(8) . . . . ?
C33 C32 N4 Cu1 177.9(4) . . . . ?
N3 Cu1 N4 C36 -54.8(4) 2_645 . . . ?
N1 Cu1 N4 C36 -144.9(16) . . . . ?
N2 Cu1 N4 C36 122.2(4) 2_556 . . . ?
O1 Cu1 N4 C36 30.7(4) . . . . ?
O4 Cu1 N4 C36 -150.1(7) . . . . ?
N3 Cu1 N4 C32 127.9(4) 2_645 . . . ?
N1 Cu1 N4 C32 37.7(18) . . . . ?
N2 Cu1 N4 C32 -55.2(4) 2_556 . . . ?
O1 Cu1 N4 C32 -146.7(4) . . . . ?
O4 Cu1 N4 C32 32.5(6) . . . . ?
N3 Cu1 O1 N5' -145.0(10) 2_645 . . . ?
N1 Cu1 O1 N5' -55.2(10) . . . . ?
N2 Cu1 O1 N5' 36.9(10) 2_556 . . . ?
N4 Cu1 O1 N5' 125.3(10) . . . . ?
O4 Cu1 O1 N5' 26(45) . . . . ?
N3 Cu1 O1 N5 -122.7(11) 2_645 . . . ?
N1 Cu1 O1 N5 -32.8(11) . . . . ?
N2 Cu1 O1 N5 59.2(11) 2_556 . . . ?
N4 Cu1 O1 N5 147.6(11) . . . . ?
O4 Cu1 O1 N5 48(45) . . . . ?
O6 N6 O4 Cu1 94(2) . . . . ?
O5 N6 O4 Cu1 -87(3) . . . . ?
N3 Cu1 O4 N6 49(2) 2_645 . . . ?
N1 Cu1 O4 N6 -41(2) . . . . ?
N2 Cu1 O4 N6 -133(2) 2_556 . . . ?
N4 Cu1 O4 N6 139(2) . . . . ?
O1 Cu1 O4 N6 -122(45) . . . . ?
N5' O1 N5 O3 -156(6) . . . . ?
Cu1 O1 N5 O3 89.1(12) . . . . ?
N5' O1 N5 O2 24(6) . . . . ?
Cu1 O1 N5 O2 -91.0(12) . . . . ?
N5 O1 N5' O2' -102(6) . . . . ?
Cu1 O1 N5' O2' -22.3(13) . . . . ?
N5 O1 N5' O3' 78(6) . . . . ?
Cu1 O1 N5' O3' 157.9(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.131