 
data_p 
_database_code_depnum_ccdc_archive 'CCDC 1010413' 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C43 H51 Co2 Dy N6 O16' 
_chemical_formula_weight          1188.26 
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Dy'  'Dy'  -0.1892   4.4098 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.0987(7) 
_cell_length_b                    14.2213(8) 
_cell_length_c                    14.2303(8) 
_cell_angle_alpha                 98.3600(10) 
_cell_angle_beta                  105.6000(10) 
_cell_angle_gamma                 97.5520(10) 
_cell_volume                      2295.5(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     185(2) 
_cell_measurement_reflns_used     3819
_cell_measurement_theta_min       2.44
_cell_measurement_theta_max       26.11 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             brown
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       'not measured'  
_exptl_crystal_density_diffrn     1.719 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1198 
_exptl_absorpt_coefficient_mu     2.403 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6323 
_exptl_absorpt_correction_T_max   0.7144 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       185(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          none 
_diffrn_standards_interval_count  'not measured' 
_diffrn_standards_interval_time   'not measured' 
_diffrn_standards_decay_%         none
_diffrn_reflns_number             13139 
_diffrn_reflns_av_R_equivalents   0.0268 
_diffrn_reflns_av_sigmaI/netI     0.0567 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          1.47 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              8910 
_reflns_number_gt                 7349 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SMART'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0712P)²+0.5559P] 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        ? 
_refine_ls_number_reflns          8910 
_refine_ls_number_parameters      618 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0564 
_refine_ls_R_factor_gt            0.0430 
_refine_ls_wR_factor_ref          0.1253 
_refine_ls_wR_factor_gt           0.1101 
_refine_ls_goodness_of_fit_ref    1.067 
_refine_ls_restrained_S_all       1.074 
_refine_ls_shift/su_max           0.009 
_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 
Co1 Co 0.27734(6) 0.23142(5) 0.19976(5) 0.01830(17) Uani 1 1 d . . . 
Co2 Co 0.22409(6) 0.08614(5) 0.31299(5) 0.01836(17) Uani 1 1 d . . . 
Dy1 Dy 0.10667(2) 0.285547(18) 0.342627(18) 0.01956(10) Uani 1 1 d . . . 
N1 N 0.4462(4) 0.2332(3) 0.1042(4) 0.0255(11) Uani 1 1 d . . . 
N2 N 0.4133(4) 0.2878(3) 0.1782(3) 0.0215(10) Uani 1 1 d . . . 
N3 N 0.3311(4) -0.0703(3) 0.3436(3) 0.0253(11) Uani 1 1 d . . . 
N4 N 0.3135(4) 0.0155(3) 0.3936(3) 0.0215(10) Uani 1 1 d . . . 
N5 N 0.3240(10) 0.4811(6) 0.8513(6) 0.078(3) Uani 1 1 d . . . 
N6 N 0.9818(17) 0.6831(11) 0.2110(11) 0.191(7) Uani 1 1 d . . . 
O1 O 0.2686(3) 0.1406(3) 0.0875(3) 0.0215(8) Uani 1 1 d . . . 
O2 O 0.2889(3) 0.3248(3) 0.3120(3) 0.0201(8) Uani 1 1 d . . . 
O3 O 0.2169(4) 0.4587(3) 0.4121(3) 0.0308(10) Uani 1 1 d . . . 
O4 O 0.2115(3) -0.0188(3) 0.2124(3) 0.0225(8) Uani 1 1 d . . . 
O5 O 0.2387(3) 0.1903(3) 0.4156(3) 0.0193(8) Uani 1 1 d . . . 
O6 O 0.1696(3) 0.3115(3) 0.5309(3) 0.0254(9) Uani 1 1 d . . . 
O7 O -0.0433(4) 0.3584(3) 0.3818(3) 0.0341(10) Uani 1 1 d . . . 
O8 O -0.0925(3) 0.2549(3) 0.2412(3) 0.0295(9) Uani 1 1 d . . . 
O9 O 0.0858(4) 0.3638(3) 0.2062(3) 0.0299(9) Uani 1 1 d . . . 
O10 O 0.1944(3) 0.3071(3) 0.1127(3) 0.0248(9) Uani 1 1 d . . . 
O11 O 0.0044(3) 0.1455(3) 0.3733(3) 0.0280(9) Uani 1 1 d . . . 
O12 O 0.0887(3) 0.0191(3) 0.3358(3) 0.0234(8) Uani 1 1 d . . . 
O13 O 0.1398(3) 0.1639(3) 0.2255(3) 0.0190(8) Uani 1 1 d . . . 
O14 O 0.3538(3) 0.1487(3) 0.2797(3) 0.0208(8) Uani 1 1 d . . . 
O15 O 0.2922(7) 0.7915(6) 0.4817(8) 0.124(3) Uani 1 1 d . . . 
H15F H 0.3148 0.8270 0.4448 0.149 Uiso 1 1 d R . . 
O16 O 0.918(2) 0.5010(17) 0.1891(17) 0.391(13) Uiso 1 1 d . . . 
H16C H 0.9464 0.5606 0.1968 0.469 Uiso 1 1 d R . . 
H16D H 0.8445 0.4950 0.1755 0.469 Uiso 1 1 d R . . 
C1 C 0.4739(5) 0.1014(4) -0.0541(4) 0.0229(12) Uani 1 1 d . . . 
H1 H 0.5348 0.1552 -0.0231 0.028 Uiso 1 1 calc R . . 
C2 C 0.4839(5) 0.0327(4) -0.1292(4) 0.0263(13) Uani 1 1 d . . . 
H2 H 0.5538 0.0381 -0.1480 0.032 Uiso 1 1 calc R . . 
C3 C 0.3938(5) -0.0439(5) -0.1776(4) 0.0310(14) Uani 1 1 d . . . 
H3 H 0.4014 -0.0899 -0.2300 0.037 Uiso 1 1 calc R . . 
C4 C 0.2922(5) -0.0534(5) -0.1493(4) 0.0317(14) Uani 1 1 d . . . 
H4 H 0.2295 -0.1052 -0.1828 0.038 Uiso 1 1 calc R . . 
C5 C 0.2832(5) 0.0139(4) -0.0711(4) 0.0272(13) Uani 1 1 d . . . 
H5 H 0.2149 0.0070 -0.0500 0.033 Uiso 1 1 calc R . . 
C6 C 0.3727(5) 0.0901(4) -0.0246(4) 0.0210(11) Uani 1 1 d . . . 
C7 C 0.3614(5) 0.1592(4) 0.0610(4) 0.0216(12) Uani 1 1 d . . . 
C8 C 0.4749(5) 0.3708(4) 0.2207(4) 0.0252(12) Uani 1 1 d . . . 
H8 H 0.5437 0.3898 0.2031 0.030 Uiso 1 1 calc R . . 
C9 C 0.4467(5) 0.4378(4) 0.2941(4) 0.0233(12) Uani 1 1 d . . . 
C10 C 0.3522(5) 0.4126(4) 0.3309(4) 0.0210(11) Uani 1 1 d . . . 
C11 C 0.3199(5) 0.4862(4) 0.3892(4) 0.0257(12) Uani 1 1 d . . . 
C12 C 0.3849(6) 0.5774(4) 0.4188(5) 0.0341(15) Uani 1 1 d . . . 
H12 H 0.3630 0.6254 0.4604 0.041 Uiso 1 1 calc R . . 
C13 C 0.4825(5) 0.5995(4) 0.3878(5) 0.0341(15) Uani 1 1 d . . . 
H13 H 0.5292 0.6622 0.4103 0.041 Uiso 1 1 calc R . . 
C14 C 0.5122(5) 0.5313(4) 0.3247(5) 0.0304(14) Uani 1 1 d . . . 
H14 H 0.5776 0.5478 0.3017 0.036 Uiso 1 1 calc R . . 
C15 C 0.1552(9) 0.5362(7) 0.4307(8) 0.082(3) Uani 1 1 d U . . 
H15A H 0.1956 0.5760 0.4964 0.122 Uiso 1 1 calc R . . 
H15B H 0.0755 0.5091 0.4286 0.122 Uiso 1 1 calc R . . 
H15C H 0.1524 0.5761 0.3798 0.122 Uiso 1 1 calc R . . 
C16 C 0.3249(6) -0.2438(4) 0.2114(5) 0.0365(15) Uani 1 1 d . . . 
H16 H 0.3628 -0.2392 0.2801 0.044 Uiso 1 1 calc R . . 
C17 C 0.3235(7) -0.3249(5) 0.1438(6) 0.053(2) Uani 1 1 d . . . 
H17 H 0.3587 -0.3763 0.1670 0.064 Uiso 1 1 calc R . . 
C18 C 0.2725(6) -0.3319(5) 0.0449(5) 0.0434(17) Uani 1 1 d . . . 
H18 H 0.2729 -0.3875 -0.0009 0.052 Uiso 1 1 calc R . . 
C19 C 0.2203(6) -0.2579(5) 0.0120(5) 0.0394(16) Uani 1 1 d . . . 
H19 H 0.1847 -0.2623 -0.0571 0.047 Uiso 1 1 calc R . . 
C20 C 0.2193(6) -0.1775(4) 0.0779(4) 0.0321(14) Uani 1 1 d . . . 
H20 H 0.1826 -0.1269 0.0540 0.039 Uiso 1 1 calc R . . 
C21 C 0.2709(5) -0.1694(4) 0.1787(4) 0.0254(12) Uani 1 1 d . . . 
C22 C 0.2705(5) -0.0808(4) 0.2486(4) 0.0231(12) Uani 1 1 d . . . 
C23 C 0.3574(5) 0.0364(4) 0.4888(4) 0.0242(12) Uani 1 1 d . . . 
H23 H 0.4059 -0.0044 0.5200 0.029 Uiso 1 1 calc R . . 
C24 C 0.3371(5) 0.1178(4) 0.5506(4) 0.0223(12) Uani 1 1 d . . . 
C25 C 0.2710(4) 0.1853(4) 0.5125(4) 0.0183(11) Uani 1 1 d . . . 
C26 C 0.2396(4) 0.2531(4) 0.5777(4) 0.0199(11) Uani 1 1 d . . . 
C27 C 0.2786(5) 0.2584(4) 0.6786(4) 0.0267(13) Uani 1 1 d . . . 
H27 H 0.2570 0.3052 0.7219 0.032 Uiso 1 1 calc R . . 
C28 C 0.3499(5) 0.1953(4) 0.7177(4) 0.0286(13) Uani 1 1 d . . . 
H28 H 0.3793 0.2007 0.7876 0.034 Uiso 1 1 calc R . . 
C29 C 0.3772(5) 0.1259(4) 0.6555(4) 0.0260(13) Uani 1 1 d . . . 
H29 H 0.4240 0.0821 0.6827 0.031 Uiso 1 1 calc R . . 
C30 C 0.1296(8) 0.3793(7) 0.5946(5) 0.066(3) Uani 1 1 d . . . 
H30A H 0.0887 0.3442 0.6334 0.099 Uiso 1 1 calc R . . 
H30B H 0.0764 0.4139 0.5539 0.099 Uiso 1 1 calc R . . 
H30C H 0.1967 0.4255 0.6398 0.099 Uiso 1 1 calc R . . 
C31 C -0.1200(5) 0.3114(4) 0.3025(5) 0.0299(13) Uani 1 1 d . . . 
C32 C -0.2444(6) 0.3269(5) 0.2817(6) 0.053(2) Uani 1 1 d . . . 
H32A H -0.2456 0.3962 0.2953 0.080 Uiso 1 1 calc R . . 
H32B H -0.2817 0.2945 0.3245 0.080 Uiso 1 1 calc R . . 
H32C H -0.2867 0.3000 0.2119 0.080 Uiso 1 1 calc R . . 
C33 C 0.1242(5) 0.3604(4) 0.1324(4) 0.0254(12) Uani 1 1 d . . . 
C34 C 0.0856(6) 0.4241(5) 0.0595(5) 0.0448(18) Uani 1 1 d . . . 
H34A H 0.0003 0.4114 0.0343 0.067 Uiso 1 1 calc R . . 
H34B H 0.1185 0.4108 0.0041 0.067 Uiso 1 1 calc R . . 
H34C H 0.1128 0.4920 0.0924 0.067 Uiso 1 1 calc R . . 
C35 C 0.0093(5) 0.0582(4) 0.3610(4) 0.0265(13) Uani 1 1 d . . . 
C36 C -0.0888(6) -0.0121(5) 0.3735(5) 0.0378(15) Uani 1 1 d . . . 
H36A H -0.1047 0.0113 0.4360 0.057 Uiso 1 1 calc R . . 
H36B H -0.0661 -0.0757 0.3749 0.057 Uiso 1 1 calc R . . 
H36C H -0.1591 -0.0174 0.3179 0.057 Uiso 1 1 calc R . . 
C37 C 0.0428(5) 0.1137(4) 0.1386(4) 0.0330(14) Uani 1 1 d . . . 
H37A H 0.0107 0.1609 0.1004 0.049 Uiso 1 1 calc R . . 
H37B H -0.0181 0.0791 0.1608 0.049 Uiso 1 1 calc R . . 
H37C H 0.0713 0.0675 0.0968 0.049 Uiso 1 1 calc R . . 
C38 C 0.4606(6) 0.1911(5) 0.3581(5) 0.0435(17) Uani 1 1 d . . . 
H38A H 0.4457 0.2434 0.4033 0.065 Uiso 1 1 calc R . . 
H38B H 0.5200 0.2169 0.3288 0.065 Uiso 1 1 calc R . . 
H38C H 0.4884 0.1415 0.3950 0.065 Uiso 1 1 calc R . . 
C39 C 0.3468(11) 0.4396(11) 0.9032(10) 0.091(4) Uani 1 1 d . . . 
C40 C 0.3732(16) 0.3868(14) 0.9660(13) 0.173(8) Uani 1 1 d . . . 
H40A H 0.3480 0.4093 1.0241 0.260 Uiso 1 1 calc R . . 
H40B H 0.4579 0.3900 0.9866 0.260 Uiso 1 1 calc R . . 
H40C H 0.3344 0.3200 0.9366 0.260 Uiso 1 1 calc R . . 
C41 C 0.9339(7) 0.8318(6) 0.1332(7) 0.068(3) Uani 1 1 d . . . 
H41A H 0.9016 0.8079 0.0614 0.102 Uiso 1 1 calc R . . 
H41B H 1.0035 0.8813 0.1463 0.102 Uiso 1 1 calc R . . 
H41C H 0.8755 0.8599 0.1587 0.102 Uiso 1 1 calc R . . 
C42 C 0.9633(12) 0.7570(12) 0.1793(12) 0.123(5) Uani 1 1 d . . . 
C43 C 0.1874(9) 0.8097(7) 0.4818(8) 0.082(3) Uani 1 1 d U . . 
H43A H 0.1522 0.7650 0.5164 0.123 Uiso 1 1 calc R . . 
H43B H 0.1377 0.8013 0.4132 0.123 Uiso 1 1 calc R . . 
H43C H 0.1948 0.8763 0.5159 0.123 Uiso 1 1 calc R . . 
 
 
_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 
Co1 N2 1.855(5) . ? 
Co1 O1 1.873(4) . ? 
Co1 O2 1.884(4) . ? 
Co1 O14 1.908(4) . ? 
Co1 O10 1.925(4) . ? 
Co1 O13 1.958(4) . ? 
Co2 N4 1.857(4) . ? 
Co2 O4 1.871(4) . ? 
Co2 O5 1.876(4) . ? 
Co2 O14 1.906(4) . ? 
Co2 O12 1.913(4) . ? 
Co2 O13 1.956(4) . ? 
Dy1 O9 2.346(4) . ? 
Dy1 O7 2.355(4) . ? 
Dy1 O5 2.356(3) . ? 
Dy1 O11 2.363(4) . ? 
Dy1 O2 2.372(4) . ? 
Dy1 O13 2.373(3) . ? 
Dy1 O8 2.398(4) . ? 
Dy1 O6 2.537(4) . ? 
Dy1 O3 2.557(4) . ? 
N1 C7 1.313(7) . ? 
N1 N2 1.392(6) . ? 
N2 C8 1.278(7) . ? 
N3 C22 1.330(7) . ? 
N3 N4 1.392(6) . ? 
N4 C23 1.288(7) . ? 
N5 C39 1.016(16) . ? 
N6 C42 1.226(18) . ? 
O1 C7 1.285(6) . ? 
O2 C10 1.326(6) . ? 
O3 C11 1.393(7) . ? 
O3 C15 1.443(9) . ? 
O4 C22 1.285(6) . ? 
O5 C25 1.344(6) . ? 
O6 C26 1.376(6) . ? 
O6 C30 1.445(7) . ? 
O7 C31 1.278(7) . ? 
O8 C31 1.241(7) . ? 
O9 C33 1.256(7) . ? 
O10 C33 1.269(7) . ? 
O11 C35 1.240(7) . ? 
O12 C35 1.276(7) . ? 
O13 C37 1.469(6) . ? 
O14 C38 1.450(7) . ? 
O15 C43 1.328(11) . ? 
O15 H15F 0.8500 . ? 
O16 H16C 0.8500 . ? 
O16 H16D 0.8500 . ? 
C1 C2 1.382(8) . ? 
C1 C6 1.395(8) . ? 
C1 H1 0.9500 . ? 
C2 C3 1.384(8) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.390(9) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.396(8) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.371(8) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.499(7) . ? 
C8 C9 1.450(8) . ? 
C8 H8 0.9500 . ? 
C9 C14 1.398(8) . ? 
C9 C10 1.407(8) . ? 
C10 C11 1.402(8) . ? 
C11 C12 1.369(8) . ? 
C12 C13 1.382(9) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.375(8) . ? 
C13 H13 0.9500 . ? 
C14 H14 0.9500 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 C17 1.384(9) . ? 
C16 C21 1.388(8) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.359(10) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.374(9) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.374(8) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.382(8) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.489(8) . ? 
C23 C24 1.437(8) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.406(7) . ? 
C24 C29 1.422(7) . ? 
C25 C26 1.400(7) . ? 
C26 C27 1.372(8) . ? 
C27 C28 1.397(8) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.363(8) . ? 
C28 H28 0.9500 . ? 
C29 H29 0.9500 . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C31 C32 1.505(8) . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C32 H32C 0.9800 . ? 
C33 C34 1.496(8) . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C34 H34C 0.9800 . ? 
C35 C36 1.515(8) . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C36 H36C 0.9800 . ? 
C37 H37A 0.9800 . ? 
C37 H37B 0.9800 . ? 
C37 H37C 0.9800 . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
C38 H38C 0.9800 . ? 
C39 C40 1.252(19) . ? 
C40 H40A 0.9800 . ? 
C40 H40B 0.9800 . ? 
C40 H40C 0.9800 . ? 
C41 C42 1.366(16) . ? 
C41 H41A 0.9800 . ? 
C41 H41B 0.9800 . ? 
C41 H41C 0.9800 . ? 
C43 H43A 0.9800 . ? 
C43 H43B 0.9800 . ? 
C43 H43C 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 
N2 Co1 O1 83.41(18) . . ? 
N2 Co1 O2 95.25(18) . . ? 
O1 Co1 O2 178.63(16) . . ? 
N2 Co1 O14 93.65(18) . . ? 
O1 Co1 O14 88.16(16) . . ? 
O2 Co1 O14 92.23(15) . . ? 
N2 Co1 O10 88.03(18) . . ? 
O1 Co1 O10 88.56(16) . . ? 
O2 Co1 O10 91.10(16) . . ? 
O14 Co1 O10 176.12(16) . . ? 
N2 Co1 O13 175.65(18) . . ? 
O1 Co1 O13 95.09(15) . . ? 
O2 Co1 O13 86.27(15) . . ? 
O14 Co1 O13 82.21(15) . . ? 
O10 Co1 O13 96.02(16) . . ? 
N4 Co2 O4 83.60(17) . . ? 
N4 Co2 O5 95.30(18) . . ? 
O4 Co2 O5 178.90(16) . . ? 
N4 Co2 O14 93.62(18) . . ? 
O4 Co2 O14 88.35(16) . . ? 
O5 Co2 O14 91.63(16) . . ? 
N4 Co2 O12 88.48(18) . . ? 
O4 Co2 O12 88.06(17) . . ? 
O5 Co2 O12 92.02(16) . . ? 
O14 Co2 O12 175.61(16) . . ? 
N4 Co2 O13 175.93(18) . . ? 
O4 Co2 O13 95.90(15) . . ? 
O5 Co2 O13 85.19(15) . . ? 
O14 Co2 O13 82.33(15) . . ? 
O12 Co2 O13 95.54(15) . . ? 
O9 Dy1 O7 88.72(14) . . ? 
O9 Dy1 O5 134.14(13) . . ? 
O7 Dy1 O5 136.79(14) . . ? 
O9 Dy1 O11 134.45(14) . . ? 
O7 Dy1 O11 83.68(14) . . ? 
O5 Dy1 O11 69.88(13) . . ? 
O9 Dy1 O2 69.46(13) . . ? 
O7 Dy1 O2 141.23(14) . . ? 
O5 Dy1 O2 69.11(12) . . ? 
O11 Dy1 O2 134.48(13) . . ? 
O9 Dy1 O13 79.97(13) . . ? 
O7 Dy1 O13 141.88(13) . . ? 
O5 Dy1 O13 66.54(12) . . ? 
O11 Dy1 O13 78.99(13) . . ? 
O2 Dy1 O13 67.25(12) . . ? 
O9 Dy1 O8 69.00(14) . . ? 
O7 Dy1 O8 54.85(14) . . ? 
O5 Dy1 O8 135.36(13) . . ? 
O11 Dy1 O8 70.05(14) . . ? 
O2 Dy1 O8 134.17(13) . . ? 
O13 Dy1 O8 87.24(13) . . ? 
O9 Dy1 O6 144.23(14) . . ? 
O7 Dy1 O6 78.05(13) . . ? 
O5 Dy1 O6 63.54(12) . . ? 
O11 Dy1 O6 77.44(14) . . ? 
O2 Dy1 O6 100.89(12) . . ? 
O13 Dy1 O6 129.49(12) . . ? 
O8 Dy1 O6 124.24(13) . . ? 
O9 Dy1 O3 73.87(14) . . ? 
O7 Dy1 O3 80.24(14) . . ? 
O5 Dy1 O3 103.74(13) . . ? 
O11 Dy1 O3 147.05(14) . . ? 
O2 Dy1 O3 63.38(12) . . ? 
O13 Dy1 O3 129.52(12) . . ? 
O8 Dy1 O3 120.60(14) . . ? 
O6 Dy1 O3 71.21(13) . . ? 
C7 N1 N2 107.5(4) . . ? 
C8 N2 N1 118.5(5) . . ? 
C8 N2 Co1 127.1(4) . . ? 
N1 N2 Co1 114.4(3) . . ? 
C22 N3 N4 107.5(4) . . ? 
C23 N4 N3 118.0(4) . . ? 
C23 N4 Co2 127.3(4) . . ? 
N3 N4 Co2 114.7(3) . . ? 
C7 O1 Co1 109.3(3) . . ? 
C10 O2 Co1 122.9(3) . . ? 
C10 O2 Dy1 125.7(3) . . ? 
Co1 O2 Dy1 103.17(15) . . ? 
C11 O3 C15 114.9(5) . . ? 
C11 O3 Dy1 118.1(3) . . ? 
C15 O3 Dy1 120.6(5) . . ? 
C22 O4 Co2 109.9(3) . . ? 
C25 O5 Co2 123.8(3) . . ? 
C25 O5 Dy1 125.0(3) . . ? 
Co2 O5 Dy1 104.43(15) . . ? 
C26 O6 C30 115.9(4) . . ? 
C26 O6 Dy1 119.2(3) . . ? 
C30 O6 Dy1 124.6(4) . . ? 
C31 O7 Dy1 92.7(3) . . ? 
C31 O8 Dy1 91.7(3) . . ? 
C33 O9 Dy1 136.2(4) . . ? 
C33 O10 Co1 125.7(4) . . ? 
C35 O11 Dy1 135.7(4) . . ? 
C35 O12 Co2 125.7(4) . . ? 
C37 O13 Co2 118.2(3) . . ? 
C37 O13 Co1 117.0(3) . . ? 
Co2 O13 Co1 95.95(15) . . ? 
C37 O13 Dy1 119.6(3) . . ? 
Co2 O13 Dy1 101.26(14) . . ? 
Co1 O13 Dy1 100.80(15) . . ? 
C38 O14 Co2 119.3(4) . . ? 
C38 O14 Co1 118.1(4) . . ? 
Co2 O14 Co1 99.35(16) . . ? 
C43 O15 H15F 105.5 . . ? 
H16C O16 H16D 108.1 . . ? 
C2 C1 C6 118.7(5) . . ? 
C2 C1 H1 120.7 . . ? 
C6 C1 H1 120.7 . . ? 
C1 C2 C3 121.1(5) . . ? 
C1 C2 H2 119.5 . . ? 
C3 C2 H2 119.5 . . ? 
C2 C3 C4 119.8(5) . . ? 
C2 C3 H3 120.1 . . ? 
C4 C3 H3 120.1 . . ? 
C3 C4 C5 119.4(6) . . ? 
C3 C4 H4 120.3 . . ? 
C5 C4 H4 120.3 . . ? 
C6 C5 C4 120.1(5) . . ? 
C6 C5 H5 119.9 . . ? 
C4 C5 H5 119.9 . . ? 
C5 C6 C1 120.9(5) . . ? 
C5 C6 C7 118.6(5) . . ? 
C1 C6 C7 120.5(5) . . ? 
O1 C7 N1 124.7(5) . . ? 
O1 C7 C6 116.7(5) . . ? 
N1 C7 C6 118.6(5) . . ? 
N2 C8 C9 124.4(5) . . ? 
N2 C8 H8 117.8 . . ? 
C9 C8 H8 117.8 . . ? 
C14 C9 C10 119.7(5) . . ? 
C14 C9 C8 118.5(5) . . ? 
C10 C9 C8 121.7(5) . . ? 
O2 C10 C11 117.4(5) . . ? 
O2 C10 C9 124.8(5) . . ? 
C11 C10 C9 117.7(5) . . ? 
C12 C11 O3 123.9(5) . . ? 
C12 C11 C10 121.6(5) . . ? 
O3 C11 C10 114.5(5) . . ? 
C11 C12 C13 119.8(6) . . ? 
C11 C12 H12 120.1 . . ? 
C13 C12 H12 120.1 . . ? 
C14 C13 C12 120.3(6) . . ? 
C14 C13 H13 119.9 . . ? 
C12 C13 H13 119.9 . . ? 
C13 C14 C9 120.4(6) . . ? 
C13 C14 H14 119.8 . . ? 
C9 C14 H14 119.8 . . ? 
O3 C15 H15A 109.5 . . ? 
O3 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
O3 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C17 C16 C21 119.9(6) . . ? 
C17 C16 H16 120.0 . . ? 
C21 C16 H16 120.0 . . ? 
C18 C17 C16 121.0(7) . . ? 
C18 C17 H17 119.5 . . ? 
C16 C17 H17 119.5 . . ? 
C17 C18 C19 119.3(6) . . ? 
C17 C18 H18 120.4 . . ? 
C19 C18 H18 120.4 . . ? 
C20 C19 C18 120.6(6) . . ? 
C20 C19 H19 119.7 . . ? 
C18 C19 H19 119.7 . . ? 
C19 C20 C21 120.7(6) . . ? 
C19 C20 H20 119.7 . . ? 
C21 C20 H20 119.7 . . ? 
C20 C21 C16 118.4(5) . . ? 
C20 C21 C22 119.7(5) . . ? 
C16 C21 C22 121.8(5) . . ? 
O4 C22 N3 124.2(5) . . ? 
O4 C22 C21 117.3(5) . . ? 
N3 C22 C21 118.5(5) . . ? 
N4 C23 C24 123.8(5) . . ? 
N4 C23 H23 118.1 . . ? 
C24 C23 H23 118.1 . . ? 
C25 C24 C29 118.1(5) . . ? 
C25 C24 C23 123.2(5) . . ? 
C29 C24 C23 118.5(5) . . ? 
O5 C25 C26 117.6(4) . . ? 
O5 C25 C24 123.0(5) . . ? 
C26 C25 C24 119.4(5) . . ? 
C27 C26 O6 125.2(5) . . ? 
C27 C26 C25 121.0(5) . . ? 
O6 C26 C25 113.8(4) . . ? 
C26 C27 C28 120.1(5) . . ? 
C26 C27 H27 120.0 . . ? 
C28 C27 H27 120.0 . . ? 
C29 C28 C27 120.0(5) . . ? 
C29 C28 H28 120.0 . . ? 
C27 C28 H28 120.0 . . ? 
C28 C29 C24 121.3(5) . . ? 
C28 C29 H29 119.4 . . ? 
C24 C29 H29 119.4 . . ? 
O6 C30 H30A 109.5 . . ? 
O6 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
O6 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
O8 C31 O7 120.7(5) . . ? 
O8 C31 C32 119.5(6) . . ? 
O7 C31 C32 119.7(6) . . ? 
C31 C32 H32A 109.5 . . ? 
C31 C32 H32B 109.5 . . ? 
H32A C32 H32B 109.5 . . ? 
C31 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
O9 C33 O10 125.9(5) . . ? 
O9 C33 C34 118.6(5) . . ? 
O10 C33 C34 115.4(5) . . ? 
C33 C34 H34A 109.5 . . ? 
C33 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
C33 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
O11 C35 O12 126.6(5) . . ? 
O11 C35 C36 118.7(5) . . ? 
O12 C35 C36 114.7(5) . . ? 
C35 C36 H36A 109.5 . . ? 
C35 C36 H36B 109.5 . . ? 
H36A C36 H36B 109.5 . . ? 
C35 C36 H36C 109.5 . . ? 
H36A C36 H36C 109.5 . . ? 
H36B C36 H36C 109.5 . . ? 
O13 C37 H37A 109.5 . . ? 
O13 C37 H37B 109.5 . . ? 
H37A C37 H37B 109.5 . . ? 
O13 C37 H37C 109.5 . . ? 
H37A C37 H37C 109.5 . . ? 
H37B C37 H37C 109.5 . . ? 
O14 C38 H38A 109.5 . . ? 
O14 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
O14 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
N5 C39 C40 178.7(19) . . ? 
C39 C40 H40A 109.5 . . ? 
C39 C40 H40B 109.5 . . ? 
H40A C40 H40B 109.5 . . ? 
C39 C40 H40C 109.5 . . ? 
H40A C40 H40C 109.5 . . ? 
H40B C40 H40C 109.5 . . ? 
C42 C41 H41A 109.5 . . ? 
C42 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
C42 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
N6 C42 C41 173(2) . . ? 
O15 C43 H43A 109.5 . . ? 
O15 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
O15 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    1.727 
_refine_diff_density_min   -0.902 
_refine_diff_density_rms    0.153 


#===END

 
data_z 
_database_code_depnum_ccdc_archive 'CCDC 1010414' 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C43 H49 Co2 Lu N6 O15' 
_chemical_formula_weight          1182.71 
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Lu'  'Lu'  -0.4720   5.8584 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    p-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.0248(5) 
_cell_length_b                    14.2035(6) 
_cell_length_c                    14.3001(6) 
_cell_angle_alpha                 98.7070(10) 
_cell_angle_beta                  97.2500(10) 
_cell_angle_gamma                 105.6830(10) 
_cell_volume                      2288.23(17) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     185(2) 
_cell_measurement_reflns_used     7056
_cell_measurement_theta_min       2.30
_cell_measurement_theta_max       26.06
 
_exptl_crystal_description        block 
_exptl_crystal_colour             brown
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       'not measured'  
_exptl_crystal_density_diffrn     1.717 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1188 
_exptl_absorpt_coefficient_mu     2.932 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5916 
_exptl_absorpt_correction_T_max   0.6512 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       185(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          none 
_diffrn_standards_interval_count  'not measured' 
_diffrn_standards_interval_time   'not measured' 
_diffrn_standards_decay_%         none
_diffrn_reflns_number             13094 
_diffrn_reflns_av_R_equivalents   0.0264 
_diffrn_reflns_av_sigmaI/netI     0.0560 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.46 
_diffrn_reflns_theta_max          26.07 
_reflns_number_total              8924 
_reflns_number_gt                 7459 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SMART'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0618P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8924 
_refine_ls_number_parameters      615 
_refine_ls_number_restraints      30 
_refine_ls_R_factor_all           0.0509 
_refine_ls_R_factor_gt            0.0387 
_refine_ls_wR_factor_ref          0.1101 
_refine_ls_wR_factor_gt           0.0958 
_refine_ls_goodness_of_fit_ref    1.052 
_refine_ls_restrained_S_all       1.054 
_refine_ls_shift/su_max           0.008 
_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 
Lu1 Lu 0.107341(19) 0.844050(16) 0.782243(15) 0.02017(8) Uani 1 1 d . . . 
Co1 Co 0.22286(6) 0.81353(5) 0.58561(5) 0.01863(16) Uani 1 1 d . . . 
Co2 Co 0.27579(6) 0.70184(5) 0.73056(5) 0.01848(16) Uani 1 1 d . . . 
N1 N 0.3323(4) 0.8429(3) 0.4313(3) 0.0253(10) Uani 1 1 d . . . 
N2 N 0.3145(4) 0.8939(3) 0.5165(3) 0.0207(9) Uani 1 1 d . . . 
N3 N 0.4475(4) 0.6083(3) 0.7320(3) 0.0261(10) Uani 1 1 d . . . 
N4 N 0.4144(4) 0.6827(3) 0.7860(3) 0.0224(10) Uani 1 1 d . . . 
N5 N 0.0193(13) 0.2891(9) 0.8201(9) 0.149(5) Uani 1 1 d . . . 
N6 N 0.6683(8) 0.6470(5) 0.0136(5) 0.073(2) Uani 1 1 d . . . 
O1 O 0.2092(3) 0.7126(3) 0.4802(2) 0.0230(8) Uani 1 1 d . . . 
O2 O 0.2389(3) 0.9167(2) 0.6904(2) 0.0195(8) Uani 1 1 d . . . 
O3 O 0.1702(3) 1.0300(3) 0.8128(3) 0.0257(8) Uani 1 1 d . . . 
O4 O 0.2667(3) 0.5882(3) 0.6416(2) 0.0228(8) Uani 1 1 d . . . 
O5 O 0.2882(3) 0.8167(3) 0.8218(2) 0.0214(8) Uani 1 1 d . . . 
O6 O 0.2120(3) 0.9137(3) 0.9554(3) 0.0301(9) Uani 1 1 d . . . 
O7 O -0.0405(3) 0.8816(3) 0.8521(3) 0.0293(9) Uani 1 1 d . . . 
O8 O -0.0892(3) 0.7412(3) 0.7481(3) 0.0273(9) Uani 1 1 d . . . 
O9 O 0.0052(3) 0.8782(3) 0.6482(3) 0.0289(9) Uani 1 1 d . . . 
O10 O 0.0873(3) 0.8368(3) 0.5203(3) 0.0248(8) Uani 1 1 d . . . 
O11 O 0.0851(3) 0.7135(3) 0.8622(3) 0.0281(9) Uani 1 1 d . . . 
O12 O 0.1928(3) 0.6171(3) 0.8079(3) 0.0247(8) Uani 1 1 d . . . 
O13 O 0.1370(3) 0.7270(2) 0.6640(2) 0.0201(8) Uani 1 1 d . . . 
O14 O 0.3522(3) 0.7791(3) 0.6469(2) 0.0203(8) Uani 1 1 d . . . 
O15 O 0.6845(14) -0.0128(11) 0.6990(5) 0.239(8) Uani 1 1 d . . . 
H15 H 0.6588 0.0334 0.7222 0.359 Uiso 1 1 calc R . . 
C1 C 0.3221(5) 0.7133(5) 0.2545(4) 0.0369(15) Uani 1 1 d . . . 
H1 H 0.3573 0.7826 0.2586 0.044 Uiso 1 1 calc R . . 
C2 C 0.3222(6) 0.6463(5) 0.1738(5) 0.0479(18) Uani 1 1 d . . . 
H2 H 0.3579 0.6699 0.1229 0.057 Uiso 1 1 calc R . . 
C3 C 0.2708(6) 0.5451(5) 0.1664(5) 0.0437(17) Uani 1 1 d . . . 
H3 H 0.2720 0.4994 0.1109 0.052 Uiso 1 1 calc R . . 
C4 C 0.2179(6) 0.5107(5) 0.2399(4) 0.0389(15) Uani 1 1 d . . . 
H4 H 0.1812 0.4415 0.2348 0.047 Uiso 1 1 calc R . . 
C5 C 0.2185(5) 0.5787(4) 0.3223(4) 0.0311(13) Uani 1 1 d . . . 
H5 H 0.1829 0.5551 0.3733 0.037 Uiso 1 1 calc R . . 
C6 C 0.2705(5) 0.6796(4) 0.3300(4) 0.0229(12) Uani 1 1 d . . . 
C7 C 0.2706(5) 0.7486(4) 0.4186(4) 0.0229(11) Uani 1 1 d . . . 
C8 C 0.3599(5) 0.9897(4) 0.5381(4) 0.0246(12) Uani 1 1 d . . . 
H8 H 0.4103 1.0208 0.4984 0.030 Uiso 1 1 calc R . . 
C9 C 0.3381(4) 1.0524(4) 0.6196(4) 0.0226(11) Uani 1 1 d . . . 
C10 C 0.2718(4) 1.0128(4) 0.6855(4) 0.0199(11) Uani 1 1 d . . . 
C11 C 0.2405(4) 1.0776(4) 0.7539(4) 0.0220(11) Uani 1 1 d . . . 
C12 C 0.2798(5) 1.1799(4) 0.7606(4) 0.0274(12) Uani 1 1 d . . . 
H12 H 0.2592 1.2234 0.8082 0.033 Uiso 1 1 calc R . . 
C13 C 0.3491(5) 1.2178(4) 0.6972(4) 0.0293(13) Uani 1 1 d . . . 
H13 H 0.3770 1.2879 0.7018 0.035 Uiso 1 1 calc R . . 
C14 C 0.3786(5) 1.1558(4) 0.6276(4) 0.0265(12) Uani 1 1 d . . . 
H14 H 0.4267 1.1833 0.5847 0.032 Uiso 1 1 calc R . . 
C15 C 0.1331(7) 1.0935(5) 0.8834(5) 0.050(2) Uani 1 1 d . . . 
H15A H 0.2020 1.1389 0.9278 0.076 Uiso 1 1 calc R . . 
H15B H 0.0820 1.0524 0.9194 0.076 Uiso 1 1 calc R . . 
H15C H 0.0899 1.1324 0.8509 0.076 Uiso 1 1 calc R . . 
C16 C 0.4751(5) 0.4475(4) 0.6010(4) 0.0223(11) Uani 1 1 d . . . 
H16A H 0.5370 0.4793 0.6538 0.027 Uiso 1 1 calc R . . 
C17 C 0.4854(5) 0.3716(4) 0.5337(4) 0.0282(13) Uani 1 1 d . . . 
H17 H 0.5555 0.3527 0.5398 0.034 Uiso 1 1 calc R . . 
C18 C 0.3955(5) 0.3224(4) 0.4573(4) 0.0315(14) Uani 1 1 d . . . 
H18 H 0.4032 0.2698 0.4114 0.038 Uiso 1 1 calc R . . 
C19 C 0.2947(5) 0.3510(4) 0.4487(4) 0.0310(13) Uani 1 1 d . . . 
H19 H 0.2319 0.3172 0.3970 0.037 Uiso 1 1 calc R . . 
C20 C 0.2839(5) 0.4283(4) 0.5148(4) 0.0253(12) Uani 1 1 d . . . 
H20 H 0.2143 0.4479 0.5076 0.030 Uiso 1 1 calc R . . 
C21 C 0.3743(5) 0.4774(4) 0.5916(4) 0.0214(11) Uani 1 1 d . . . 
C22 C 0.3618(4) 0.5628(4) 0.6581(4) 0.0214(11) Uani 1 1 d . . . 
C23 C 0.4765(5) 0.7283(4) 0.8682(4) 0.0257(12) Uani 1 1 d . . . 
H23 H 0.5475 0.7133 0.8868 0.031 Uiso 1 1 calc R . . 
C24 C 0.4464(5) 0.8007(4) 0.9342(4) 0.0219(11) Uani 1 1 d . . . 
C25 C 0.3503(5) 0.8356(4) 0.9100(4) 0.0225(12) Uani 1 1 d . . . 
C26 C 0.3156(5) 0.8928(4) 0.9830(4) 0.0257(12) Uani 1 1 d . . . 
C27 C 0.3813(5) 0.9235(5) 1.0737(4) 0.0354(15) Uani 1 1 d . . . 
H27 H 0.3580 0.9645 1.1216 0.042 Uiso 1 1 calc R . . 
C28 C 0.4813(5) 0.8950(5) 1.0960(4) 0.0367(15) Uani 1 1 d . . . 
H28 H 0.5288 0.9190 1.1579 0.044 Uiso 1 1 calc R . . 
C29 C 0.5114(5) 0.8313(4) 1.0274(4) 0.0315(13) Uani 1 1 d . . . 
H29 H 0.5771 0.8082 1.0438 0.038 Uiso 1 1 calc R . . 
C30 C 0.1438(7) 0.9226(7) 1.0325(5) 0.068(3) Uani 1 1 d . . . 
H30A H 0.1504 0.8737 1.0727 0.101 Uiso 1 1 calc R . . 
H30B H 0.0613 0.9102 1.0045 0.101 Uiso 1 1 calc R . . 
H30C H 0.1742 0.9899 1.0718 0.101 Uiso 1 1 calc R . . 
C31 C -0.1182(5) 0.8009(4) 0.8068(4) 0.0293(13) Uani 1 1 d . . . 
C32 C -0.2405(6) 0.7814(6) 0.8247(5) 0.0478(18) Uani 1 1 d . . . 
H32A H -0.2915 0.7233 0.7780 0.072 Uiso 1 1 calc R . . 
H32B H -0.2674 0.8397 0.8181 0.072 Uiso 1 1 calc R . . 
H32C H -0.2434 0.7684 0.8899 0.072 Uiso 1 1 calc R . . 
C33 C 0.0086(5) 0.8637(4) 0.5595(4) 0.0261(12) Uani 1 1 d . . . 
C34 C -0.0907(5) 0.8766(5) 0.4929(4) 0.0379(15) Uani 1 1 d . . . 
H34A H -0.1588 0.8174 0.4831 0.057 Uiso 1 1 calc R . . 
H34B H -0.0666 0.8853 0.4311 0.057 Uiso 1 1 calc R . . 
H34C H -0.1114 0.9355 0.5211 0.057 Uiso 1 1 calc R . . 
C35 C 0.1219(5) 0.6390(4) 0.8607(4) 0.0263(13) Uani 1 1 d . . . 
C36 C 0.0820(6) 0.5694(5) 0.9270(5) 0.0412(16) Uani 1 1 d . . . 
H36A H 0.0916 0.6078 0.9920 0.062 Uiso 1 1 calc R . . 
H36B H 0.1290 0.5228 0.9280 0.062 Uiso 1 1 calc R . . 
H36C H -0.0009 0.5319 0.9044 0.062 Uiso 1 1 calc R . . 
C37 C 0.0409(5) 0.6396(4) 0.6130(4) 0.0259(12) Uani 1 1 d U . . 
H37A H 0.0708 0.5982 0.5673 0.039 Uiso 1 1 calc R . . 
H37B H -0.0202 0.6614 0.5783 0.039 Uiso 1 1 calc R . . 
H37C H 0.0079 0.6008 0.6594 0.039 Uiso 1 1 calc R . . 
C38 C 0.4603(10) 0.8583(8) 0.6888(8) 0.103(4) Uani 1 1 d U . . 
H38A H 0.4422 0.9120 0.7298 0.155 Uiso 1 1 calc R . . 
H38B H 0.4981 0.8844 0.6374 0.155 Uiso 1 1 calc R . . 
H38C H 0.5134 0.8317 0.7274 0.155 Uiso 1 1 calc R . . 
C39 C 0.6308(11) 0.5258(8) 0.1206(9) 0.111(4) Uani 1 1 d U . . 
H39A H 0.6890 0.5515 0.1798 0.166 Uiso 1 1 calc R . . 
H39B H 0.6368 0.4614 0.0895 0.166 Uiso 1 1 calc R . . 
H39C H 0.5519 0.5173 0.1360 0.166 Uiso 1 1 calc R . . 
C40 C 0.6511(8) 0.5917(7) 0.0598(6) 0.060(2) Uani 1 1 d . . . 
C41 C 0.0672(7) 0.3660(6) 0.6701(5) 0.057(2) Uani 1 1 d U . . 
H41A H 0.1247 0.3385 0.6420 0.086 Uiso 1 1 calc R . . 
H41B H 0.0997 0.4386 0.6893 0.086 Uiso 1 1 calc R . . 
H41C H -0.0048 0.3496 0.6226 0.086 Uiso 1 1 calc R . . 
C42 C 0.0412(10) 0.3244(8) 0.7522(8) 0.084(3) Uani 1 1 d . . . 
C43 C 0.8201(10) 0.0310(9) 0.6961(7) 0.092(3) Uani 1 1 d U . . 
H43A H 0.8572 0.0839 0.7526 0.138 Uiso 1 1 calc R . . 
H43B H 0.8293 0.0583 0.6377 0.138 Uiso 1 1 calc R . . 
H43C H 0.8576 -0.0223 0.6964 0.138 Uiso 1 1 calc R . . 
 
 
_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 
Lu1 O7 2.290(4) . ? 
Lu1 O11 2.296(4) . ? 
Lu1 O2 2.312(3) . ? 
Lu1 O13 2.318(3) . ? 
Lu1 O5 2.327(4) . ? 
Lu1 O9 2.330(4) . ? 
Lu1 O8 2.363(4) . ? 
Lu1 O3 2.495(4) . ? 
Lu1 O6 2.548(4) . ? 
Co1 N2 1.852(4) . ? 
Co1 O1 1.874(4) . ? 
Co1 O2 1.881(3) . ? 
Co1 O14 1.904(4) . ? 
Co1 O10 1.908(4) . ? 
Co1 O13 1.963(3) . ? 
Co2 N4 1.859(4) . ? 
Co2 O4 1.867(4) . ? 
Co2 O5 1.887(3) . ? 
Co2 O14 1.900(3) . ? 
Co2 O12 1.924(4) . ? 
Co2 O13 1.960(4) . ? 
N1 C7 1.316(7) . ? 
N1 N2 1.392(6) . ? 
N2 C8 1.294(7) . ? 
N3 C22 1.325(7) . ? 
N3 N4 1.390(6) . ? 
N4 C23 1.283(7) . ? 
N5 C42 1.185(13) . ? 
N6 C40 1.096(10) . ? 
O1 C7 1.297(6) . ? 
O2 C10 1.330(6) . ? 
O3 C11 1.387(6) . ? 
O3 C15 1.446(7) . ? 
O4 C22 1.295(6) . ? 
O5 C25 1.332(6) . ? 
O6 C26 1.381(7) . ? 
O6 C30 1.464(7) . ? 
O7 C31 1.284(7) . ? 
O8 C31 1.250(7) . ? 
O9 C33 1.261(7) . ? 
O10 C33 1.273(7) . ? 
O11 C35 1.251(7) . ? 
O12 C35 1.275(7) . ? 
O13 C37 1.465(6) . ? 
O14 C38 1.457(12) . ? 
O15 C43 1.589(17) . ? 
O15 H15 0.8400 . ? 
C1 C2 1.380(8) . ? 
C1 C6 1.395(8) . ? 
C1 H1 0.9500 . ? 
C2 C3 1.385(10) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.380(9) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.404(8) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.380(8) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.479(7) . ? 
C8 C9 1.453(7) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.395(7) . ? 
C9 C14 1.400(7) . ? 
C10 C11 1.397(7) . ? 
C11 C12 1.385(7) . ? 
C12 C13 1.379(8) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.373(8) . ? 
C13 H13 0.9500 . ? 
C14 H14 0.9500 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 C17 1.374(8) . ? 
C16 C21 1.387(7) . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.384(8) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.375(8) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.381(8) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.390(7) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.477(7) . ? 
C23 C24 1.439(8) . ? 
C23 H23 0.9500 . ? 
C24 C29 1.398(7) . ? 
C24 C25 1.401(8) . ? 
C25 C26 1.400(7) . ? 
C26 C27 1.371(8) . ? 
C27 C28 1.384(9) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.381(8) . ? 
C28 H28 0.9500 . ? 
C29 H29 0.9500 . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C31 C32 1.483(8) . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C32 H32C 0.9800 . ? 
C33 C34 1.499(8) . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C34 H34C 0.9800 . ? 
C35 C36 1.501(8) . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C36 H36C 0.9800 . ? 
C37 H37A 0.9800 . ? 
C37 H37B 0.9800 . ? 
C37 H37C 0.9800 . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
C38 H38C 0.9800 . ? 
C39 C40 1.366(13) . ? 
C39 H39A 0.9800 . ? 
C39 H39B 0.9800 . ? 
C39 H39C 0.9800 . ? 
C41 C42 1.424(12) . ? 
C41 H41A 0.9800 . ? 
C41 H41B 0.9800 . ? 
C41 H41C 0.9800 . ? 
C43 H43A 0.9800 . ? 
C43 H43B 0.9800 . ? 
C43 H43C 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 
O7 Lu1 O11 87.21(14) . . ? 
O7 Lu1 O2 136.68(13) . . ? 
O11 Lu1 O2 135.60(13) . . ? 
O7 Lu1 O13 140.54(13) . . ? 
O11 Lu1 O13 81.18(13) . . ? 
O2 Lu1 O13 67.93(12) . . ? 
O7 Lu1 O5 141.05(13) . . ? 
O11 Lu1 O5 70.58(13) . . ? 
O2 Lu1 O5 68.86(12) . . ? 
O13 Lu1 O5 68.67(12) . . ? 
O7 Lu1 O9 82.00(13) . . ? 
O11 Lu1 O9 136.08(14) . . ? 
O2 Lu1 O9 70.64(13) . . ? 
O13 Lu1 O9 80.78(13) . . ? 
O5 Lu1 O9 135.97(12) . . ? 
O7 Lu1 O8 56.02(13) . . ? 
O11 Lu1 O8 69.12(14) . . ? 
O2 Lu1 O8 134.51(13) . . ? 
O13 Lu1 O8 84.68(12) . . ? 
O5 Lu1 O8 134.32(13) . . ? 
O9 Lu1 O8 69.59(13) . . ? 
O7 Lu1 O3 77.59(13) . . ? 
O11 Lu1 O3 141.14(13) . . ? 
O2 Lu1 O3 64.29(12) . . ? 
O13 Lu1 O3 131.68(12) . . ? 
O5 Lu1 O3 99.72(12) . . ? 
O9 Lu1 O3 77.31(13) . . ? 
O8 Lu1 O3 125.25(12) . . ? 
O7 Lu1 O6 79.06(13) . . ? 
O11 Lu1 O6 72.21(13) . . ? 
O2 Lu1 O6 104.66(12) . . ? 
O13 Lu1 O6 131.08(12) . . ? 
O5 Lu1 O6 64.06(12) . . ? 
O9 Lu1 O6 144.87(13) . . ? 
O8 Lu1 O6 120.55(13) . . ? 
O3 Lu1 O6 69.90(12) . . ? 
N2 Co1 O1 83.64(17) . . ? 
N2 Co1 O2 95.20(17) . . ? 
O1 Co1 O2 178.83(16) . . ? 
N2 Co1 O14 93.21(17) . . ? 
O1 Co1 O14 88.40(15) . . ? 
O2 Co1 O14 91.50(15) . . ? 
N2 Co1 O10 89.26(17) . . ? 
O1 Co1 O10 87.96(16) . . ? 
O2 Co1 O10 92.20(15) . . ? 
O14 Co1 O10 175.35(16) . . ? 
N2 Co1 O13 175.54(17) . . ? 
O1 Co1 O13 96.59(15) . . ? 
O2 Co1 O13 84.56(14) . . ? 
O14 Co1 O13 82.34(15) . . ? 
O10 Co1 O13 95.20(15) . . ? 
N4 Co2 O4 83.60(17) . . ? 
N4 Co2 O5 95.16(17) . . ? 
O4 Co2 O5 178.76(16) . . ? 
N4 Co2 O14 92.64(17) . . ? 
O4 Co2 O14 87.83(15) . . ? 
O5 Co2 O14 92.11(15) . . ? 
N4 Co2 O12 88.93(17) . . ? 
O4 Co2 O12 88.94(16) . . ? 
O5 Co2 O12 91.16(16) . . ? 
O14 Co2 O12 176.23(15) . . ? 
N4 Co2 O13 175.10(17) . . ? 
O4 Co2 O13 95.42(15) . . ? 
O5 Co2 O13 85.80(15) . . ? 
O14 Co2 O13 82.51(14) . . ? 
O12 Co2 O13 95.86(15) . . ? 
C7 N1 N2 108.8(4) . . ? 
C8 N2 N1 118.3(4) . . ? 
C8 N2 Co1 127.3(4) . . ? 
N1 N2 Co1 114.3(3) . . ? 
C22 N3 N4 108.1(4) . . ? 
C23 N4 N3 119.4(5) . . ? 
C23 N4 Co2 126.3(4) . . ? 
N3 N4 Co2 114.3(3) . . ? 
C7 O1 Co1 110.0(3) . . ? 
C10 O2 Co1 123.4(3) . . ? 
C10 O2 Lu1 125.7(3) . . ? 
Co1 O2 Lu1 103.85(14) . . ? 
C11 O3 C15 116.2(4) . . ? 
C11 O3 Lu1 118.3(3) . . ? 
C15 O3 Lu1 125.3(3) . . ? 
C22 O4 Co2 109.9(3) . . ? 
C25 O5 Co2 122.3(3) . . ? 
C25 O5 Lu1 125.6(3) . . ? 
Co2 O5 Lu1 102.44(15) . . ? 
C26 O6 C30 114.0(5) . . ? 
C26 O6 Lu1 117.4(3) . . ? 
C30 O6 Lu1 120.0(4) . . ? 
C31 O7 Lu1 93.6(3) . . ? 
C31 O8 Lu1 91.1(3) . . ? 
C33 O9 Lu1 134.4(4) . . ? 
C33 O10 Co1 126.0(3) . . ? 
C35 O11 Lu1 136.3(3) . . ? 
C35 O12 Co2 125.3(4) . . ? 
C37 O13 Co2 116.9(3) . . ? 
C37 O13 Co1 117.2(3) . . ? 
Co2 O13 Co1 95.44(15) . . ? 
C37 O13 Lu1 121.4(3) . . ? 
Co2 O13 Lu1 100.46(14) . . ? 
Co1 O13 Lu1 101.02(14) . . ? 
C38 O14 Co2 117.5(5) . . ? 
C38 O14 Co1 118.6(5) . . ? 
Co2 O14 Co1 99.48(16) . . ? 
C43 O15 H15 109.5 . . ? 
C2 C1 C6 120.2(6) . . ? 
C2 C1 H1 119.9 . . ? 
C6 C1 H1 119.9 . . ? 
C1 C2 C3 120.6(6) . . ? 
C1 C2 H2 119.7 . . ? 
C3 C2 H2 119.7 . . ? 
C4 C3 C2 119.8(6) . . ? 
C4 C3 H3 120.1 . . ? 
C2 C3 H3 120.1 . . ? 
C3 C4 C5 119.6(6) . . ? 
C3 C4 H4 120.2 . . ? 
C5 C4 H4 120.2 . . ? 
C6 C5 C4 120.7(6) . . ? 
C6 C5 H5 119.7 . . ? 
C4 C5 H5 119.7 . . ? 
C5 C6 C1 119.1(5) . . ? 
C5 C6 C7 118.9(5) . . ? 
C1 C6 C7 122.0(5) . . ? 
O1 C7 N1 123.1(5) . . ? 
O1 C7 C6 117.8(5) . . ? 
N1 C7 C6 119.1(5) . . ? 
N2 C8 C9 123.6(5) . . ? 
N2 C8 H8 118.2 . . ? 
C9 C8 H8 118.2 . . ? 
C10 C9 C14 119.5(5) . . ? 
C10 C9 C8 122.2(5) . . ? 
C14 C9 C8 118.1(5) . . ? 
O2 C10 C9 124.4(5) . . ? 
O2 C10 C11 116.7(5) . . ? 
C9 C10 C11 118.8(5) . . ? 
C12 C11 O3 124.8(5) . . ? 
C12 C11 C10 121.2(5) . . ? 
O3 C11 C10 114.0(4) . . ? 
C13 C12 C11 119.0(5) . . ? 
C13 C12 H12 120.5 . . ? 
C11 C12 H12 120.5 . . ? 
C14 C13 C12 121.1(5) . . ? 
C14 C13 H13 119.4 . . ? 
C12 C13 H13 119.4 . . ? 
C13 C14 C9 120.1(5) . . ? 
C13 C14 H14 119.9 . . ? 
C9 C14 H14 119.9 . . ? 
O3 C15 H15A 109.5 . . ? 
O3 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
O3 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C17 C16 C21 119.9(5) . . ? 
C17 C16 H16A 120.0 . . ? 
C21 C16 H16A 120.0 . . ? 
C16 C17 C18 121.2(6) . . ? 
C16 C17 H17 119.4 . . ? 
C18 C17 H17 119.4 . . ? 
C19 C18 C17 118.9(5) . . ? 
C19 C18 H18 120.6 . . ? 
C17 C18 H18 120.6 . . ? 
C18 C19 C20 120.6(5) . . ? 
C18 C19 H19 119.7 . . ? 
C20 C19 H19 119.7 . . ? 
C19 C20 C21 120.4(5) . . ? 
C19 C20 H20 119.8 . . ? 
C21 C20 H20 119.8 . . ? 
C16 C21 C20 119.0(5) . . ? 
C16 C21 C22 122.2(5) . . ? 
C20 C21 C22 118.8(5) . . ? 
O4 C22 N3 123.5(5) . . ? 
O4 C22 C21 118.0(5) . . ? 
N3 C22 C21 118.4(5) . . ? 
N4 C23 C24 124.7(5) . . ? 
N4 C23 H23 117.7 . . ? 
C24 C23 H23 117.7 . . ? 
C29 C24 C25 119.5(5) . . ? 
C29 C24 C23 118.1(5) . . ? 
C25 C24 C23 122.2(5) . . ? 
O5 C25 C26 117.5(5) . . ? 
O5 C25 C24 124.1(5) . . ? 
C26 C25 C24 118.4(5) . . ? 
C27 C26 O6 124.5(5) . . ? 
C27 C26 C25 121.0(5) . . ? 
O6 C26 C25 114.5(5) . . ? 
C26 C27 C28 120.4(6) . . ? 
C26 C27 H27 119.8 . . ? 
C28 C27 H27 119.8 . . ? 
C29 C28 C27 119.5(5) . . ? 
C29 C28 H28 120.3 . . ? 
C27 C28 H28 120.3 . . ? 
C28 C29 C24 120.7(6) . . ? 
C28 C29 H29 119.6 . . ? 
C24 C29 H29 119.6 . . ? 
O6 C30 H30A 109.5 . . ? 
O6 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
O6 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
O8 C31 O7 119.2(5) . . ? 
O8 C31 C32 121.7(5) . . ? 
O7 C31 C32 119.1(5) . . ? 
C31 C32 H32A 109.5 . . ? 
C31 C32 H32B 109.5 . . ? 
H32A C32 H32B 109.5 . . ? 
C31 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
O9 C33 O10 126.2(5) . . ? 
O9 C33 C34 117.5(5) . . ? 
O10 C33 C34 116.3(5) . . ? 
C33 C34 H34A 109.5 . . ? 
C33 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
C33 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
O11 C35 O12 125.5(5) . . ? 
O11 C35 C36 118.2(5) . . ? 
O12 C35 C36 116.2(5) . . ? 
C35 C36 H36A 109.5 . . ? 
C35 C36 H36B 109.5 . . ? 
H36A C36 H36B 109.5 . . ? 
C35 C36 H36C 109.5 . . ? 
H36A C36 H36C 109.5 . . ? 
H36B C36 H36C 109.5 . . ? 
O13 C37 H37A 109.5 . . ? 
O13 C37 H37B 109.5 . . ? 
H37A C37 H37B 109.5 . . ? 
O13 C37 H37C 109.5 . . ? 
H37A C37 H37C 109.5 . . ? 
H37B C37 H37C 109.5 . . ? 
O14 C38 H38A 109.5 . . ? 
O14 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
O14 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C40 C39 H39A 109.5 . . ? 
C40 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
C40 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
N6 C40 C39 177.7(10) . . ? 
C42 C41 H41A 109.5 . . ? 
C42 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
C42 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
N5 C42 C41 179.5(12) . . ? 
O15 C43 H43A 109.5 . . ? 
O15 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
O15 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              26.07 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    1.649 
_refine_diff_density_min   -1.509 
_refine_diff_density_rms    0.157 
