 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C34 H71 Cu N7 O10' 
_chemical_formula_weight          801.52 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    12.7896(2) 
_cell_length_b                    16.8418(3) 
_cell_length_c                    19.3694(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.5530(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4170.63(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     20974 
_cell_measurement_theta_min       2.91 
_cell_measurement_theta_max       26.02 
 
_exptl_crystal_description        Block 
_exptl_crystal_colour             blue 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.276 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1732 
_exptl_absorpt_coefficient_mu     0.583 
_exptl_absorpt_correction_type    Empirical 
_exptl_absorpt_correction_T_min   0.8923 
_exptl_absorpt_correction_T_max   0.9440 
_exptl_absorpt_process_details    'SORTAV (R.H.Blessing, 1995, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             23004 
_diffrn_reflns_av_R_equivalents   0.0629 
_diffrn_reflns_av_sigmaI/netI     0.0823 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.93 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7273 
_reflns_number_gt                 5023 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0001P)²+10.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        0 
_refine_ls_number_reflns          7273 
_refine_ls_number_parameters      471 
_refine_ls_number_restraints      14 
_refine_ls_R_factor_all           0.0967 
_refine_ls_R_factor_gt            0.0576 
_refine_ls_wR_factor_ref          0.1183 
_refine_ls_wR_factor_gt           0.1093 
_refine_ls_goodness_of_fit_ref    1.024 
_refine_ls_restrained_S_all       1.067 
_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 0.22645(4) 0.21112(3) 0.30504(2) 0.02112(14) Uani 1 1 d . . . 
O1 O -0.1533(2) 0.2580(2) 0.35603(18) 0.0577(10) Uani 1 1 d . . . 
H1 H -0.2121 0.2797 0.3597 0.087 Uiso 1 1 calc R . . 
O2 O 0.18775(19) 0.11930(14) 0.36879(12) 0.0196(6) Uani 1 1 d D . . 
H2 H 0.2189 0.1126 0.4071 0.030(12) Uiso 1 1 calc RD . . 
O3 O 0.5527(2) 0.04935(17) 0.25501(14) 0.0372(7) Uani 1 1 d . . . 
H3 H 0.5129 0.0106 0.2615 0.056 Uiso 1 1 calc R . . 
O4 O 0.28711(18) 0.27274(14) 0.38962(12) 0.0205(6) Uani 1 1 d D . . 
H4 H 0.3063 0.2440 0.4231 0.032(12) Uiso 1 1 calc RD . . 
N1 N 0.0756(2) 0.26693(18) 0.30706(15) 0.0229(7) Uani 1 1 d . . . 
N2 N 0.1550(2) 0.13540(18) 0.23224(14) 0.0200(7) Uani 1 1 d . . . 
N3 N 0.3699(2) 0.16159(18) 0.26504(14) 0.0196(7) Uani 1 1 d . . . 
N4 N 0.2758(2) 0.31560(17) 0.25771(15) 0.0205(7) Uani 1 1 d . . . 
C1 C 0.0064(3) 0.2226(2) 0.25716(19) 0.0265(9) Uani 1 1 d . . . 
H1A H -0.0439 0.2602 0.2353 0.032 Uiso 1 1 calc R . . 
H1B H -0.0341 0.1827 0.2828 0.032 Uiso 1 1 calc R . . 
C2 C 0.0663(3) 0.1806(2) 0.20084(19) 0.0253(9) Uani 1 1 d . . . 
H2A H 0.0189 0.1439 0.1751 0.030 Uiso 1 1 calc R . . 
H2B H 0.0929 0.2201 0.1679 0.030 Uiso 1 1 calc R . . 
C3 C 0.2334(3) 0.1148(2) 0.17983(18) 0.0237(9) Uani 1 1 d . . . 
H3A H 0.2398 0.1593 0.1468 0.028 Uiso 1 1 calc R . . 
H3B H 0.2097 0.0673 0.1537 0.028 Uiso 1 1 calc R . . 
C4 C 0.3390(3) 0.0984(2) 0.21428(18) 0.0236(9) Uani 1 1 d . . . 
H4A H 0.3365 0.0466 0.2384 0.028 Uiso 1 1 calc R . . 
H4B H 0.3926 0.0948 0.1785 0.028 Uiso 1 1 calc R . . 
C5 C 0.4233(3) 0.2293(2) 0.23086(19) 0.0243(9) Uani 1 1 d . . . 
H5A H 0.4651 0.2087 0.1925 0.029 Uiso 1 1 calc R . . 
H5B H 0.4719 0.2550 0.2646 0.029 Uiso 1 1 calc R . . 
C6 C 0.3464(3) 0.2909(2) 0.20274(18) 0.0245(9) Uani 1 1 d . . . 
H6A H 0.3850 0.3375 0.1857 0.029 Uiso 1 1 calc R . . 
H6B H 0.3051 0.2681 0.1636 0.029 Uiso 1 1 calc R . . 
C7 C 0.1787(3) 0.3548(2) 0.2313(2) 0.0285(10) Uani 1 1 d . . . 
H7A H 0.1534 0.3282 0.1884 0.034 Uiso 1 1 calc R . . 
H7B H 0.1933 0.4111 0.2203 0.034 Uiso 1 1 calc R . . 
C8 C 0.0964(3) 0.3500(2) 0.2854(2) 0.0303(10) Uani 1 1 d . . . 
H8A H 0.1195 0.3813 0.3263 0.036 Uiso 1 1 calc R . . 
H8B H 0.0306 0.3738 0.2669 0.036 Uiso 1 1 calc R . . 
C10 C 0.0306(3) 0.2663(2) 0.37760(18) 0.0248(9) Uani 1 1 d . . . 
H10A H 0.0821 0.2910 0.4100 0.030 Uiso 1 1 calc R . . 
H10B H 0.0224 0.2102 0.3920 0.030 Uiso 1 1 calc R . . 
C11 C -0.0745(3) 0.3082(2) 0.3860(2) 0.0269(9) Uani 1 1 d . . . 
H11 H -0.0734 0.3589 0.3591 0.032 Uiso 1 1 calc R . . 
C12 C -0.0976(3) 0.3282(2) 0.4620(2) 0.0307(10) Uani 1 1 d . . . 
C13 C -0.2077(4) 0.3645(3) 0.4643(2) 0.0496(13) Uani 1 1 d . . . 
H13A H -0.2592 0.3258 0.4468 0.074 Uiso 1 1 calc R . . 
H13B H -0.2108 0.4123 0.4355 0.074 Uiso 1 1 calc R . . 
H13C H -0.2234 0.3784 0.5120 0.074 Uiso 1 1 calc R . . 
C14 C -0.0941(4) 0.2539(3) 0.5068(2) 0.0511(14) Uani 1 1 d . . . 
H14A H -0.1453 0.2153 0.4889 0.077 Uiso 1 1 calc R . . 
H14B H -0.1108 0.2679 0.5544 0.077 Uiso 1 1 calc R . . 
H14C H -0.0239 0.2306 0.5061 0.077 Uiso 1 1 calc R . . 
C15 C -0.0183(4) 0.3884(3) 0.4900(2) 0.0540(14) Uani 1 1 d . . . 
H15A H -0.0204 0.4361 0.4609 0.081 Uiso 1 1 calc R . . 
H15B H 0.0520 0.3652 0.4896 0.081 Uiso 1 1 calc R . . 
H15C H -0.0354 0.4027 0.5374 0.081 Uiso 1 1 calc R . . 
C20 C 0.1160(3) 0.0624(2) 0.26824(19) 0.0252(9) Uani 1 1 d . . . 
H20A H 0.0409 0.0696 0.2777 0.030 Uiso 1 1 calc R . . 
H20B H 0.1221 0.0164 0.2368 0.030 Uiso 1 1 calc R . . 
C21 C 0.1736(3) 0.0437(2) 0.33502(19) 0.0255(9) Uani 1 1 d . . . 
H21 H 0.2442 0.0227 0.3237 0.031 Uiso 1 1 calc R . . 
C22 C 0.1213(3) -0.0164(2) 0.3821(2) 0.0347(11) Uani 1 1 d . . . 
C23 C 0.1883(3) -0.0307(2) 0.4456(2) 0.0321(10) Uani 1 1 d . . . 
H23A H 0.2562 -0.0517 0.4323 0.048 Uiso 1 1 calc R . . 
H23B H 0.1537 -0.0690 0.4754 0.048 Uiso 1 1 calc R . . 
H23C H 0.1986 0.0195 0.4705 0.048 Uiso 1 1 calc R . . 
C24 C 0.1123(7) -0.0955(3) 0.3437(3) 0.109(3) Uani 1 1 d U . . 
H24A H 0.0698 -0.0884 0.3013 0.163 Uiso 1 1 calc R . . 
H24B H 0.0791 -0.1349 0.3733 0.163 Uiso 1 1 calc R . . 
H24C H 0.1823 -0.1141 0.3320 0.163 Uiso 1 1 calc R . . 
C25 C 0.0141(5) 0.0111(5) 0.4018(4) 0.110(3) Uani 1 1 d U . . 
H25A H -0.0290 0.0201 0.3599 0.165 Uiso 1 1 calc R . . 
H25B H 0.0202 0.0607 0.4280 0.165 Uiso 1 1 calc R . . 
H25C H -0.0187 -0.0296 0.4302 0.165 Uiso 1 1 calc R . . 
C30 C 0.4336(3) 0.1288(2) 0.32401(18) 0.0211(8) Uani 1 1 d . . . 
H30A H 0.3961 0.0821 0.3420 0.025 Uiso 1 1 calc R . . 
H30B H 0.4357 0.1692 0.3611 0.025 Uiso 1 1 calc R . . 
C31 C 0.5457(3) 0.1036(2) 0.31100(18) 0.0239(9) Uani 1 1 d . . . 
H31 H 0.5831 0.1527 0.2965 0.029 Uiso 1 1 calc R . . 
C32 C 0.6043(3) 0.0738(2) 0.37707(19) 0.0248(9) Uani 1 1 d . . . 
C33 C 0.7184(3) 0.0583(3) 0.3584(2) 0.0431(12) Uani 1 1 d . . . 
H33A H 0.7495 0.1074 0.3412 0.065 Uiso 1 1 calc R . . 
H33B H 0.7207 0.0172 0.3226 0.065 Uiso 1 1 calc R . . 
H33C H 0.7579 0.0403 0.3996 0.065 Uiso 1 1 calc R . . 
C34 C 0.6038(3) 0.1382(3) 0.4327(2) 0.0322(10) Uani 1 1 d . . . 
H34A H 0.6347 0.1869 0.4146 0.048 Uiso 1 1 calc R . . 
H34B H 0.6448 0.1201 0.4732 0.048 Uiso 1 1 calc R . . 
H34C H 0.5317 0.1487 0.4459 0.048 Uiso 1 1 calc R . . 
C35 C 0.5555(4) -0.0019(2) 0.4044(2) 0.0395(11) Uani 1 1 d . . . 
H35A H 0.5558 -0.0428 0.3684 0.059 Uiso 1 1 calc R . . 
H35B H 0.4833 0.0088 0.4173 0.059 Uiso 1 1 calc R . . 
H35C H 0.5959 -0.0204 0.4449 0.059 Uiso 1 1 calc R . . 
C40 C 0.3310(3) 0.3695(2) 0.30855(19) 0.0247(9) Uani 1 1 d . . . 
H40A H 0.2828 0.4129 0.3211 0.030 Uiso 1 1 calc R . . 
H40B H 0.3917 0.3939 0.2861 0.030 Uiso 1 1 calc R . . 
C41 C 0.3689(3) 0.3278(2) 0.3742(2) 0.0309(10) Uani 1 1 d . . . 
H41 H 0.4333 0.2968 0.3636 0.037 Uiso 1 1 calc R . . 
C42 C 0.3956(3) 0.3853(2) 0.43429(19) 0.0281(10) Uani 1 1 d . . . 
C43 C 0.4503(4) 0.3366(3) 0.4929(2) 0.0416(12) Uani 1 1 d . . . 
H43A H 0.4680 0.3718 0.5318 0.062 Uiso 1 1 calc R . . 
H43B H 0.5144 0.3126 0.4757 0.062 Uiso 1 1 calc R . . 
H43C H 0.4032 0.2947 0.5083 0.062 Uiso 1 1 calc R . . 
C44 C 0.3003(4) 0.4252(3) 0.4623(2) 0.0437(12) Uani 1 1 d . . . 
H44A H 0.3215 0.4610 0.5000 0.066 Uiso 1 1 calc R . . 
H44B H 0.2525 0.3848 0.4796 0.066 Uiso 1 1 calc R . . 
H44C H 0.2650 0.4557 0.4254 0.066 Uiso 1 1 calc R . . 
C45 C 0.4751(4) 0.4459(3) 0.4075(2) 0.0529(14) Uani 1 1 d . . . 
H45A H 0.4936 0.4836 0.4444 0.079 Uiso 1 1 calc R . . 
H45B H 0.4440 0.4747 0.3680 0.079 Uiso 1 1 calc R . . 
H45C H 0.5381 0.4180 0.3931 0.079 Uiso 1 1 calc R . . 
N5 N 0.2186(3) 0.1805(2) 0.53320(16) 0.0323(9) Uani 1 1 d . . . 
O5 O 0.1686(3) 0.1282(2) 0.56039(17) 0.0708(12) Uani 1 1 d . . . 
O6 O 0.2099(3) 0.25071(19) 0.55018(15) 0.0431(8) Uani 1 1 d . . . 
O7 O 0.2838(2) 0.16236(16) 0.48659(13) 0.0303(7) Uani 1 1 d . . . 
N6 N 0.6525(3) 0.1249(2) 0.77570(18) 0.0332(8) Uani 1 1 d . . . 
O8 O 0.6476(3) 0.19393(18) 0.79795(19) 0.0567(10) Uani 1 1 d . . . 
O9 O 0.7297(3) 0.08530(19) 0.79172(19) 0.0610(11) Uani 1 1 d . . . 
O10 O 0.5797(2) 0.09633(18) 0.73929(16) 0.0431(8) Uani 1 1 d . . . 
N1S N 0.8483(4) 0.0492(3) 0.1817(2) 0.0573(12) Uani 1 1 d . . . 
C1S C 0.7203(5) 0.1662(4) 0.1728(3) 0.085(2) Uani 1 1 d . . . 
H1S1 H 0.6486 0.1459 0.1737 0.127 Uiso 1 1 calc R . . 
H1S2 H 0.7304 0.1950 0.1295 0.127 Uiso 1 1 calc R . . 
H1S3 H 0.7327 0.2022 0.2119 0.127 Uiso 1 1 calc R . . 
C2S C 0.7932(4) 0.1005(3) 0.1775(3) 0.0486(14) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cu1 N4 2.090(3) . ? 
Cu1 N2 2.093(3) . ? 
Cu1 N1 2.147(3) . ? 
Cu1 N3 2.177(3) . ? 
O1 C11 1.426(5) . ? 
O1 H1 0.8400 . ? 
O2 C21 1.441(4) . ? 
O2 H2 0.8400 . ? 
O3 C31 1.422(4) . ? 
O3 H3 0.8400 . ? 
O4 C41 1.435(4) . ? 
O4 H4 0.8400 . ? 
N1 C8 1.486(5) . ? 
N1 C1 1.493(5) . ? 
N1 C10 1.497(5) . ? 
N2 C2 1.483(5) . ? 
N2 C3 1.486(5) . ? 
N2 C20 1.505(4) . ? 
N3 C30 1.491(4) . ? 
N3 C5 1.493(5) . ? 
N3 C4 1.494(4) . ? 
N4 C6 1.475(5) . ? 
N4 C7 1.485(5) . ? 
N4 C40 1.501(4) . ? 
C1 C2 1.524(5) . ? 
C1 H1A 0.9900 . ? 
C1 H1B 0.9900 . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.515(5) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C6 1.519(5) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.509(5) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C10 C11 1.530(5) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.547(5) . ? 
C11 H11 1.0000 . ? 
C12 C14 1.523(6) . ? 
C12 C15 1.524(6) . ? 
C12 C13 1.537(6) . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C20 C21 1.504(5) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.528(5) . ? 
C21 H21 1.0000 . ? 
C22 C23 1.499(5) . ? 
C22 C25 1.507(7) . ? 
C22 C24 1.528(7) . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 H25A 0.9800 . ? 
C25 H25B 0.9800 . ? 
C25 H25C 0.9800 . ? 
C30 C31 1.522(5) . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C32 1.549(5) . ? 
C31 H31 1.0000 . ? 
C32 C35 1.521(6) . ? 
C32 C34 1.528(5) . ? 
C32 C33 1.536(6) . ? 
C33 H33A 0.9800 . ? 
C33 H33B 0.9800 . ? 
C33 H33C 0.9800 . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C34 H34C 0.9800 . ? 
C35 H35A 0.9800 . ? 
C35 H35B 0.9800 . ? 
C35 H35C 0.9800 . ? 
C40 C41 1.522(5) . ? 
C40 H40A 0.9900 . ? 
C40 H40B 0.9900 . ? 
C41 C42 1.545(5) . ? 
C41 H41 1.0000 . ? 
C42 C44 1.505(6) . ? 
C42 C45 1.540(6) . ? 
C42 C43 1.552(6) . ? 
C43 H43A 0.9800 . ? 
C43 H43B 0.9800 . ? 
C43 H43C 0.9800 . ? 
C44 H44A 0.9800 . ? 
C44 H44B 0.9800 . ? 
C44 H44C 0.9800 . ? 
C45 H45A 0.9800 . ? 
C45 H45B 0.9800 . ? 
C45 H45C 0.9800 . ? 
N5 O5 1.217(4) . ? 
N5 O6 1.233(4) . ? 
N5 O7 1.283(4) . ? 
N6 O9 1.224(4) . ? 
N6 O8 1.243(4) . ? 
N6 O10 1.249(4) . ? 
N1S C2S 1.115(6) . ? 
C1S C2S 1.449(8) . ? 
C1S H1S1 0.9800 . ? 
C1S H1S2 0.9800 . ? 
C1S H1S3 0.9800 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N4 Cu1 N2 110.43(11) . . ? 
N4 Cu1 N1 85.50(12) . . ? 
N2 Cu1 N1 84.44(12) . . ? 
N4 Cu1 N3 84.20(11) . . ? 
N2 Cu1 N3 83.30(11) . . ? 
N1 Cu1 N3 160.12(11) . . ? 
C11 O1 H1 109.5 . . ? 
C21 O2 H2 109.5 . . ? 
C31 O3 H3 109.5 . . ? 
C41 O4 H4 109.5 . . ? 
C8 N1 C1 113.3(3) . . ? 
C8 N1 C10 109.9(3) . . ? 
C1 N1 C10 110.5(3) . . ? 
C8 N1 Cu1 103.9(2) . . ? 
C1 N1 Cu1 106.6(2) . . ? 
C10 N1 Cu1 112.4(2) . . ? 
C2 N2 C3 111.2(3) . . ? 
C2 N2 C20 110.4(3) . . ? 
C3 N2 C20 111.3(3) . . ? 
C2 N2 Cu1 106.2(2) . . ? 
C3 N2 Cu1 108.2(2) . . ? 
C20 N2 Cu1 109.3(2) . . ? 
C30 N3 C5 112.1(3) . . ? 
C30 N3 C4 111.7(3) . . ? 
C5 N3 C4 111.6(3) . . ? 
C30 N3 Cu1 108.5(2) . . ? 
C5 N3 Cu1 105.4(2) . . ? 
C4 N3 Cu1 107.2(2) . . ? 
C6 N4 C7 113.5(3) . . ? 
C6 N4 C40 111.0(3) . . ? 
C7 N4 C40 109.3(3) . . ? 
C6 N4 Cu1 106.1(2) . . ? 
C7 N4 Cu1 105.4(2) . . ? 
C40 N4 Cu1 111.3(2) . . ? 
N1 C1 C2 113.3(3) . . ? 
N1 C1 H1A 108.9 . . ? 
C2 C1 H1A 108.9 . . ? 
N1 C1 H1B 108.9 . . ? 
C2 C1 H1B 108.9 . . ? 
H1A C1 H1B 107.7 . . ? 
N2 C2 C1 109.8(3) . . ? 
N2 C2 H2A 109.7 . . ? 
C1 C2 H2A 109.7 . . ? 
N2 C2 H2B 109.7 . . ? 
C1 C2 H2B 109.7 . . ? 
H2A C2 H2B 108.2 . . ? 
N2 C3 C4 110.5(3) . . ? 
N2 C3 H3A 109.5 . . ? 
C4 C3 H3A 109.5 . . ? 
N2 C3 H3B 109.5 . . ? 
C4 C3 H3B 109.5 . . ? 
H3A C3 H3B 108.1 . . ? 
N3 C4 C3 112.1(3) . . ? 
N3 C4 H4A 109.2 . . ? 
C3 C4 H4A 109.2 . . ? 
N3 C4 H4B 109.2 . . ? 
C3 C4 H4B 109.2 . . ? 
H4A C4 H4B 107.9 . . ? 
N3 C5 C6 112.4(3) . . ? 
N3 C5 H5A 109.1 . . ? 
C6 C5 H5A 109.1 . . ? 
N3 C5 H5B 109.1 . . ? 
C6 C5 H5B 109.1 . . ? 
H5A C5 H5B 107.9 . . ? 
N4 C6 C5 109.7(3) . . ? 
N4 C6 H6A 109.7 . . ? 
C5 C6 H6A 109.7 . . ? 
N4 C6 H6B 109.7 . . ? 
C5 C6 H6B 109.7 . . ? 
H6A C6 H6B 108.2 . . ? 
N4 C7 C8 109.2(3) . . ? 
N4 C7 H7A 109.8 . . ? 
C8 C7 H7A 109.8 . . ? 
N4 C7 H7B 109.8 . . ? 
C8 C7 H7B 109.8 . . ? 
H7A C7 H7B 108.3 . . ? 
N1 C8 C7 112.3(3) . . ? 
N1 C8 H8A 109.1 . . ? 
C7 C8 H8A 109.1 . . ? 
N1 C8 H8B 109.1 . . ? 
C7 C8 H8B 109.1 . . ? 
H8A C8 H8B 107.9 . . ? 
N1 C10 C11 117.0(3) . . ? 
N1 C10 H10A 108.0 . . ? 
C11 C10 H10A 108.0 . . ? 
N1 C10 H10B 108.0 . . ? 
C11 C10 H10B 108.0 . . ? 
H10A C10 H10B 107.3 . . ? 
O1 C11 C10 107.3(3) . . ? 
O1 C11 C12 111.4(3) . . ? 
C10 C11 C12 113.1(3) . . ? 
O1 C11 H11 108.3 . . ? 
C10 C11 H11 108.3 . . ? 
C12 C11 H11 108.3 . . ? 
C14 C12 C15 109.6(4) . . ? 
C14 C12 C13 108.9(4) . . ? 
C15 C12 C13 109.1(4) . . ? 
C14 C12 C11 111.1(3) . . ? 
C15 C12 C11 109.9(3) . . ? 
C13 C12 C11 108.2(3) . . ? 
C12 C13 H13A 109.5 . . ? 
C12 C13 H13B 109.5 . . ? 
H13A C13 H13B 109.5 . . ? 
C12 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
C12 C14 H14A 109.5 . . ? 
C12 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C12 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C12 C15 H15A 109.5 . . ? 
C12 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C12 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C21 C20 N2 114.1(3) . . ? 
C21 C20 H20A 108.7 . . ? 
N2 C20 H20A 108.7 . . ? 
C21 C20 H20B 108.7 . . ? 
N2 C20 H20B 108.7 . . ? 
H20A C20 H20B 107.6 . . ? 
O2 C21 C20 105.0(3) . . ? 
O2 C21 C22 111.5(3) . . ? 
C20 C21 C22 116.1(3) . . ? 
O2 C21 H21 108.0 . . ? 
C20 C21 H21 108.0 . . ? 
C22 C21 H21 108.0 . . ? 
C23 C22 C25 110.2(4) . . ? 
C23 C22 C21 110.2(3) . . ? 
C25 C22 C21 111.3(4) . . ? 
C23 C22 C24 107.0(4) . . ? 
C25 C22 C24 109.5(5) . . ? 
C21 C22 C24 108.5(4) . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C22 C25 H25A 109.5 . . ? 
C22 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C22 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
N3 C30 C31 118.3(3) . . ? 
N3 C30 H30A 107.7 . . ? 
C31 C30 H30A 107.7 . . ? 
N3 C30 H30B 107.7 . . ? 
C31 C30 H30B 107.7 . . ? 
H30A C30 H30B 107.1 . . ? 
O3 C31 C30 112.6(3) . . ? 
O3 C31 C32 112.5(3) . . ? 
C30 C31 C32 113.0(3) . . ? 
O3 C31 H31 106.0 . . ? 
C30 C31 H31 106.0 . . ? 
C32 C31 H31 106.0 . . ? 
C35 C32 C34 109.9(3) . . ? 
C35 C32 C33 109.9(3) . . ? 
C34 C32 C33 108.0(3) . . ? 
C35 C32 C31 111.4(3) . . ? 
C34 C32 C31 110.0(3) . . ? 
C33 C32 C31 107.6(3) . . ? 
C32 C33 H33A 109.5 . . ? 
C32 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
C32 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
C32 C34 H34A 109.5 . . ? 
C32 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
C32 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
C32 C35 H35A 109.5 . . ? 
C32 C35 H35B 109.5 . . ? 
H35A C35 H35B 109.5 . . ? 
C32 C35 H35C 109.5 . . ? 
H35A C35 H35C 109.5 . . ? 
H35B C35 H35C 109.5 . . ? 
N4 C40 C41 113.7(3) . . ? 
N4 C40 H40A 108.8 . . ? 
C41 C40 H40A 108.8 . . ? 
N4 C40 H40B 108.8 . . ? 
C41 C40 H40B 108.8 . . ? 
H40A C40 H40B 107.7 . . ? 
O4 C41 C40 104.7(3) . . ? 
O4 C41 C42 113.3(3) . . ? 
C40 C41 C42 113.5(3) . . ? 
O4 C41 H41 108.3 . . ? 
C40 C41 H41 108.3 . . ? 
C42 C41 H41 108.3 . . ? 
C44 C42 C45 111.9(4) . . ? 
C44 C42 C41 112.7(3) . . ? 
C45 C42 C41 107.3(3) . . ? 
C44 C42 C43 109.0(3) . . ? 
C45 C42 C43 107.9(4) . . ? 
C41 C42 C43 107.8(3) . . ? 
C42 C43 H43A 109.5 . . ? 
C42 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
C42 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
C42 C44 H44A 109.5 . . ? 
C42 C44 H44B 109.5 . . ? 
H44A C44 H44B 109.5 . . ? 
C42 C44 H44C 109.5 . . ? 
H44A C44 H44C 109.5 . . ? 
H44B C44 H44C 109.5 . . ? 
C42 C45 H45A 109.5 . . ? 
C42 C45 H45B 109.5 . . ? 
H45A C45 H45B 109.5 . . ? 
C42 C45 H45C 109.5 . . ? 
H45A C45 H45C 109.5 . . ? 
H45B C45 H45C 109.5 . . ? 
O5 N5 O6 121.7(4) . . ? 
O5 N5 O7 119.5(4) . . ? 
O6 N5 O7 118.8(3) . . ? 
O9 N6 O8 118.0(4) . . ? 
O9 N6 O10 121.2(4) . . ? 
O8 N6 O10 120.8(4) . . ? 
C2S C1S H1S1 109.5 . . ? 
C2S C1S H1S2 109.5 . . ? 
H1S1 C1S H1S2 109.5 . . ? 
C2S C1S H1S3 109.5 . . ? 
H1S1 C1S H1S3 109.5 . . ? 
H1S2 C1S H1S3 109.5 . . ? 
N1S C2S C1S 179.0(6) . . ? 
 
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 
O1 H1 O8  0.84 2.18 2.873(4) 140.3 4_465 
O2 H2 O7  0.84 1.92 2.663(3) 146.5 . 
O3 H3 O10  0.84 2.15 2.985(4) 169.7 3_656 
O4 H4 O7  0.84 1.87 2.644(3) 152.1 . 
 
_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    0.968 
_refine_diff_density_min   -0.658 
_refine_diff_density_rms    0.076 
