 
data_10034m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C27 H34 Cu N4 P, 0.5(C8 H16 O2)' 
_chemical_formula_sum 
 'C31 H42 Cu N4 O P' 
_chemical_formula_weight          581.21 
 
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' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 'O'  'O'   0.0106   0.0060 
 '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                    10.031(4) 
_cell_length_b                    11.418(4) 
_cell_length_c                    14.461(6) 
_cell_angle_alpha                 79.751(5) 
_cell_angle_beta                  81.181(5) 
_cell_angle_gamma                 70.479(5) 
_cell_volume                      1528.2(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     4090
_cell_measurement_theta_min       2.48
_cell_measurement_theta_max       25.04 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.3 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.263 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              552 
_exptl_absorpt_coefficient_mu     0.796 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.751 
_exptl_absorpt_correction_T_max   0.788 
_exptl_absorpt_process_details    'SADABS, R. Blessing, 1995' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART Platform CCD' 
_diffrn_measurement_method        'area detector, omega scans per phi'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5399 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0616 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          1.44 
_diffrn_reflns_theta_max          25.13 
_reflns_number_total              5399 
_reflns_number_gt                 4611 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART, Bruker' 
_computing_cell_refinement        'SAINT, Bruker' 
_computing_data_reduction         'SAINT, Bruker' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL, Bruker' 
_computing_publication_material   ? 
 
_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)+(0.0601P)²+5.2136P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5399 
_refine_ls_number_parameters      365 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0788 
_refine_ls_R_factor_gt            0.0606 
_refine_ls_wR_factor_ref          0.1435 
_refine_ls_wR_factor_gt           0.1324 
_refine_ls_goodness_of_fit_ref    0.963 
_refine_ls_restrained_S_all       0.963 
_refine_ls_shift/su_max           0.105 
_refine_ls_shift/su_mean          0.006 
 
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 0.61234(8) 0.98700(7) 0.72855(5) 0.02487(19) Uani 1 1 d . . . 
P1 P 0.50332(16) 1.18722(14) 0.69456(10) 0.0245(3) Uani 1 1 d . . . 
C6 C 0.3059(7) 0.9656(6) 0.8316(5) 0.0377(16) Uani 1 1 d . . . 
H6A H 0.3427 0.9540 0.8927 0.057 Uiso 1 1 calc R . . 
H6B H 0.2047 0.9728 0.8418 0.057 Uiso 1 1 calc R . . 
H6C H 0.3177 1.0422 0.7936 0.057 Uiso 1 1 calc R . . 
N1 N 0.5345(5) 0.8480(4) 0.7685(3) 0.0277(11) Uani 1 1 d . . . 
N2 N 0.8121(4) 0.8895(4) 0.7355(4) 0.0260(10) Uani 1 1 d . . . 
N3 N 0.3829(5) 0.8594(5) 0.7828(4) 0.0321(12) Uani 1 1 d . . . 
C1 C 0.5513(7) 0.6250(6) 0.8114(5) 0.0381(16) Uani 1 1 d . . . 
H1A H 0.4860 0.6408 0.8690 0.057 Uiso 1 1 calc R . . 
H1B H 0.6269 0.5451 0.8236 0.057 Uiso 1 1 calc R . . 
H1C H 0.4990 0.6214 0.7607 0.057 Uiso 1 1 calc R . . 
C10 C 0.4307(6) 1.2614(6) 0.8026(4) 0.0273(13) Uani 1 1 d . . . 
N4 N 0.9270(5) 0.9446(5) 0.7191(4) 0.0362(12) Uani 1 1 d . . . 
C17 C 0.6509(7) 1.3632(6) 0.6699(5) 0.0367(15) Uani 1 1 d . . . 
H17A H 0.6423 1.3543 0.7369 0.044 Uiso 1 1 calc R . . 
C16 C 0.5948(6) 1.2950(5) 0.6258(4) 0.0266(13) Uani 1 1 d . . . 
C14 C 0.3089(7) 1.4411(6) 0.8819(5) 0.0373(15) Uani 1 1 d . . . 
H14A H 0.2600 1.5285 0.8795 0.045 Uiso 1 1 calc R . . 
C4 C 0.8569(6) 0.7657(5) 0.7515(4) 0.0272(13) Uani 1 1 d . . . 
C2 C 0.6161(6) 0.7298(5) 0.7824(4) 0.0259(13) Uani 1 1 d . . . 
C3 C 0.7645(7) 0.6936(6) 0.7728(4) 0.0306(14) Uani 1 1 d . . . 
H3A H 0.8104 0.6055 0.7823 0.037 Uiso 1 1 calc R . . 
C11 C 0.4518(7) 1.1876(6) 0.8885(4) 0.0337(15) Uani 1 1 d . . . 
H11A H 0.5021 1.1005 0.8913 0.040 Uiso 1 1 calc R . . 
C9 C 0.9382(8) 0.9987(7) 0.6199(6) 0.051(2) Uani 1 1 d . . . 
H9A H 0.9697 0.9315 0.5801 0.077 Uiso 1 1 calc R . . 
H9B H 1.0073 1.0447 0.6094 0.077 Uiso 1 1 calc R . . 
H9C H 0.8452 1.0563 0.6037 0.077 Uiso 1 1 calc R . . 
C23 C 0.2107(7) 1.2809(6) 0.6621(5) 0.0366(15) Uani 1 1 d . . . 
H23A H 0.1922 1.3123 0.7209 0.044 Uiso 1 1 calc R . . 
C5 C 1.0150(7) 0.6942(6) 0.7479(5) 0.0449(18) Uani 1 1 d . . . 
H5A H 1.0569 0.7189 0.7952 0.067 Uiso 1 1 calc R . . 
H5B H 1.0612 0.7136 0.6849 0.067 Uiso 1 1 calc R . . 
H5C H 1.0290 0.6039 0.7613 0.067 Uiso 1 1 calc R . . 
C19 C 0.7362(7) 1.4566(7) 0.5214(6) 0.0467(19) Uani 1 1 d . . . 
H19A H 0.7838 1.5120 0.4859 0.056 Uiso 1 1 calc R . . 
C15 C 0.3605(6) 1.3901(6) 0.7994(4) 0.0283(13) Uani 1 1 d . . . 
H15A H 0.3484 1.4423 0.7403 0.034 Uiso 1 1 calc R . . 
C13 C 0.3275(7) 1.3668(7) 0.9682(5) 0.0420(17) Uani 1 1 d . . . 
H13A H 0.2908 1.4028 1.0249 0.050 Uiso 1 1 calc R . . 
C25 C 0.1258(9) 1.2536(7) 0.5236(6) 0.052(2) Uani 1 1 d . . . 
H25A H 0.0495 1.2677 0.4870 0.062 Uiso 1 1 calc R . . 
C12 C 0.3987(7) 1.2414(7) 0.9720(5) 0.0418(17) Uani 1 1 d . . . 
H12A H 0.4124 1.1904 1.0315 0.050 Uiso 1 1 calc R . . 
C22 C 0.3496(6) 1.2189(5) 0.6285(4) 0.0296(14) Uani 1 1 d . . . 
C21 C 0.6132(7) 1.3087(7) 0.5283(5) 0.0435(17) Uani 1 1 d . . . 
H21A H 0.5766 1.2624 0.4960 0.052 Uiso 1 1 calc R . . 
C8 C 0.8926(8) 1.0409(7) 0.7799(5) 0.0461(18) Uani 1 1 d . . . 
H8A H 0.9694 1.0783 0.7708 0.069 Uiso 1 1 calc R . . 
H8B H 0.8817 1.0035 0.8460 0.069 Uiso 1 1 calc R . . 
H8C H 0.8036 1.1060 0.7641 0.069 Uiso 1 1 calc R . . 
C27 C 0.3717(7) 1.1710(6) 0.5435(5) 0.0375(15) Uani 1 1 d . . . 
H27A H 0.4650 1.1235 0.5215 0.045 Uiso 1 1 calc R . . 
C18 C 0.7197(7) 1.4444(6) 0.6178(6) 0.0437(17) Uani 1 1 d . . . 
H18A H 0.7557 1.4919 0.6494 0.052 Uiso 1 1 calc R . . 
C7 C 0.3318(8) 0.8744(7) 0.6907(5) 0.0498(19) Uani 1 1 d . . . 
H7A H 0.2312 0.8799 0.6994 0.075 Uiso 1 1 calc R . . 
H7B H 0.3870 0.8021 0.6583 0.075 Uiso 1 1 calc R . . 
H7C H 0.3430 0.9513 0.6526 0.075 Uiso 1 1 calc R . . 
C20 C 0.6838(8) 1.3884(8) 0.4766(5) 0.053(2) Uani 1 1 d . . . 
H20A H 0.6957 1.3957 0.4096 0.064 Uiso 1 1 calc R . . 
C24 C 0.0982(7) 1.2971(7) 0.6097(5) 0.0437(17) Uani 1 1 d . . . 
H24A H 0.0032 1.3379 0.6334 0.052 Uiso 1 1 calc R . . 
C26 C 0.2600(8) 1.1911(7) 0.4901(5) 0.0463(18) Uani 1 1 d . . . 
H26A H 0.2776 1.1613 0.4307 0.056 Uiso 1 1 calc R . . 
C30 C 0.770(5) 0.274(4) 0.953(4) 0.062(5) Uani 0.50 1 d P A 1 
H30A H 0.7229 0.2212 0.9320 0.074 Uiso 0.50 1 calc PR A 1 
H30B H 0.7019 0.3334 0.9937 0.074 Uiso 0.50 1 calc PR A 1 
O1 O 0.851(4) 0.339(2) 0.870(3) 0.099(6) Uani 0.50 1 d P A 1 
C29 C 0.918(4) 0.192(7) 1.001(5) 0.073(9) Uani 0.50 1 d P A 1 
H29A H 0.9027 0.1991 1.0693 0.087 Uiso 0.50 1 calc PR A 1 
H29B H 0.9393 0.1027 0.9944 0.087 Uiso 0.50 1 calc PR A 1 
C28 C 0.987(4) 0.316(3) 0.887(2) 0.090(7) Uani 0.50 1 d P A 1 
H28A H 1.0484 0.2885 0.8290 0.108 Uiso 0.50 1 calc PR A 1 
H28B H 0.9976 0.3961 0.8952 0.108 Uiso 0.50 1 calc PR A 1 
C31 C 1.038(3) 0.229(3) 0.9618(18) 0.082(6) Uani 0.50 1 d P A 1 
H31A H 1.0699 0.2668 1.0074 0.098 Uiso 0.50 1 calc PR A 1 
H31B H 1.1181 0.1572 0.9408 0.098 Uiso 0.50 1 calc PR A 1 
C30' C 0.797(4) 0.299(4) 0.945(4) 0.062(5) Uani 0.50 1 d P B 2 
H30C H 0.7870 0.2489 0.8987 0.074 Uiso 0.50 1 calc PR B 2 
H30D H 0.6995 0.3398 0.9737 0.074 Uiso 0.50 1 calc PR B 2 
O1' O 0.842(4) 0.384(2) 0.900(3) 0.099(6) Uani 0.50 1 d P B 2 
C29' C 0.868(4) 0.216(7) 1.015(4) 0.073(9) Uani 0.50 1 d P B 2 
H29C H 0.8997 0.1279 1.0022 0.087 Uiso 0.50 1 calc PR B 2 
H29D H 0.8145 0.2235 1.0784 0.087 Uiso 0.50 1 calc PR B 2 
C28' C 0.979(4) 0.358(3) 0.925(2) 0.090(7) Uani 0.50 1 d P B 2 
H28C H 1.0516 0.3259 0.8730 0.108 Uiso 0.50 1 calc PR B 2 
H28D H 0.9923 0.4353 0.9392 0.108 Uiso 0.50 1 calc PR B 2 
C31' C 0.992(2) 0.276(3) 0.9978(19) 0.082(6) Uani 0.50 1 d P B 2 
H31C H 0.9915 0.3157 1.0537 0.098 Uiso 0.50 1 calc PR B 2 
H31D H 1.0848 0.2096 0.9901 0.098 Uiso 0.50 1 calc PR B 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cu1 N2 1.948(4) . ? 
Cu1 N1 1.955(5) . ? 
Cu1 P1 2.1813(18) . ? 
P1 C22 1.838(6) . ? 
P1 C16 1.840(6) . ? 
P1 C10 1.843(6) . ? 
C6 N3 1.441(8) . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
N1 C2 1.322(7) . ? 
N1 N3 1.467(7) . ? 
N2 C4 1.321(7) . ? 
N2 N4 1.460(6) . ? 
N3 C7 1.462(9) . ? 
C1 C2 1.513(8) . ? 
C1 H1A 0.9800 . ? 
C1 H1B 0.9800 . ? 
C1 H1C 0.9800 . ? 
C10 C11 1.374(8) . ? 
C10 C15 1.397(8) . ? 
N4 C8 1.449(9) . ? 
N4 C9 1.460(9) . ? 
C17 C18 1.387(9) . ? 
C17 C16 1.382(9) . ? 
C17 H17A 0.9500 . ? 
C16 C21 1.381(9) . ? 
C14 C15 1.374(9) . ? 
C14 C13 1.378(10) . ? 
C14 H14A 0.9500 . ? 
C4 C3 1.401(8) . ? 
C4 C5 1.520(8) . ? 
C2 C3 1.397(8) . ? 
C3 H3A 0.9500 . ? 
C11 C12 1.403(9) . ? 
C11 H11A 0.9500 . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C23 C22 1.391(9) . ? 
C23 C24 1.398(9) . ? 
C23 H23A 0.9500 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C19 C20 1.364(11) . ? 
C19 C18 1.366(10) . ? 
C19 H19A 0.9500 . ? 
C15 H15A 0.9500 . ? 
C13 C12 1.365(10) . ? 
C13 H13A 0.9500 . ? 
C25 C26 1.355(11) . ? 
C25 C24 1.377(11) . ? 
C25 H25A 0.9500 . ? 
C12 H12A 0.9500 . ? 
C22 C27 1.390(9) . ? 
C21 C20 1.384(9) . ? 
C21 H21A 0.9500 . ? 
C8 H8A 0.9800 . ? 
C8 H8B 0.9800 . ? 
C8 H8C 0.9800 . ? 
C27 C26 1.391(9) . ? 
C27 H27A 0.9500 . ? 
C18 H18A 0.9500 . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C20 H20A 0.9500 . ? 
C24 H24A 0.9500 . ? 
C26 H26A 0.9500 . ? 
C30 O1 1.56(5) . ? 
C30 C29 1.65(8) . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
O1 C28 1.34(5) . ? 
C29 C31 1.41(5) . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C28 C31 1.37(5) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C31 H31A 0.9900 . ? 
C31 H31B 0.9900 . ? 
C30' O1' 1.25(4) . ? 
C30' C29' 1.36(8) . ? 
C30' H30C 0.9900 . ? 
C30' H30D 0.9900 . ? 
O1' C28' 1.40(5) . ? 
C29' C31' 1.59(6) . ? 
C29' H29C 0.9900 . ? 
C29' H29D 0.9900 . ? 
C28' C31' 1.27(5) . ? 
C28' H28C 0.9900 . ? 
C28' H28D 0.9900 . ? 
C31' H31C 0.9900 . ? 
C31' H31D 0.9900 . ? 
 
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 Cu1 N1 97.4(2) . . ? 
N2 Cu1 P1 132.64(14) . . ? 
N1 Cu1 P1 129.95(15) . . ? 
C22 P1 C16 102.2(3) . . ? 
C22 P1 C10 105.3(3) . . ? 
C16 P1 C10 101.8(3) . . ? 
C22 P1 Cu1 112.4(2) . . ? 
C16 P1 Cu1 122.15(19) . . ? 
C10 P1 Cu1 111.2(2) . . ? 
N3 C6 H6A 109.5 . . ? 
N3 C6 H6B 109.5 . . ? 
H6A C6 H6B 109.5 . . ? 
N3 C6 H6C 109.5 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
C2 N1 N3 111.9(4) . . ? 
C2 N1 Cu1 122.5(4) . . ? 
N3 N1 Cu1 125.5(4) . . ? 
C4 N2 N4 113.4(4) . . ? 
C4 N2 Cu1 122.7(4) . . ? 
N4 N2 Cu1 123.8(3) . . ? 
C6 N3 C7 110.9(5) . . ? 
C6 N3 N1 109.4(5) . . ? 
C7 N3 N1 108.7(5) . . ? 
C2 C1 H1A 109.5 . . ? 
C2 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
C2 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
C11 C10 C15 119.5(6) . . ? 
C11 C10 P1 118.4(5) . . ? 
C15 C10 P1 122.1(4) . . ? 
C8 N4 C9 110.6(6) . . ? 
C8 N4 N2 108.1(5) . . ? 
C9 N4 N2 108.6(5) . . ? 
C18 C17 C16 121.0(7) . . ? 
C18 C17 H17A 119.5 . . ? 
C16 C17 H17A 119.5 . . ? 
C17 C16 C21 117.4(6) . . ? 
C17 C16 P1 121.2(5) . . ? 
C21 C16 P1 121.4(5) . . ? 
C15 C14 C13 120.7(6) . . ? 
C15 C14 H14A 119.7 . . ? 
C13 C14 H14A 119.7 . . ? 
N2 C4 C3 123.1(5) . . ? 
N2 C4 C5 120.4(5) . . ? 
C3 C4 C5 116.6(5) . . ? 
N1 C2 C3 123.2(5) . . ? 
N1 C2 C1 120.7(5) . . ? 
C3 C2 C1 116.1(5) . . ? 
C4 C3 C2 130.6(6) . . ? 
C4 C3 H3A 114.7 . . ? 
C2 C3 H3A 114.7 . . ? 
C10 C11 C12 119.8(6) . . ? 
C10 C11 H11A 120.1 . . ? 
C12 C11 H11A 120.1 . . ? 
N4 C9 H9A 109.5 . . ? 
N4 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
N4 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C22 C23 C24 120.2(7) . . ? 
C22 C23 H23A 119.9 . . ? 
C24 C23 H23A 119.9 . . ? 
C4 C5 H5A 109.5 . . ? 
C4 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
C4 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
C20 C19 C18 119.4(6) . . ? 
C20 C19 H19A 120.3 . . ? 
C18 C19 H19A 120.3 . . ? 
C14 C15 C10 119.9(6) . . ? 
C14 C15 H15A 120.1 . . ? 
C10 C15 H15A 120.1 . . ? 
C12 C13 C14 119.9(6) . . ? 
C12 C13 H13A 120.1 . . ? 
C14 C13 H13A 120.1 . . ? 
C26 C25 C24 121.1(7) . . ? 
C26 C25 H25A 119.5 . . ? 
C24 C25 H25A 119.5 . . ? 
C13 C12 C11 120.3(6) . . ? 
C13 C12 H12A 119.9 . . ? 
C11 C12 H12A 119.9 . . ? 
C23 C22 C27 118.1(6) . . ? 
C23 C22 P1 123.4(5) . . ? 
C27 C22 P1 118.4(5) . . ? 
C20 C21 C16 121.5(7) . . ? 
C20 C21 H21A 119.3 . . ? 
C16 C21 H21A 119.3 . . ? 
N4 C8 H8A 109.5 . . ? 
N4 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
N4 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C26 C27 C22 121.3(7) . . ? 
C26 C27 H27A 119.3 . . ? 
C22 C27 H27A 119.3 . . ? 
C19 C18 C17 120.5(7) . . ? 
C19 C18 H18A 119.8 . . ? 
C17 C18 H18A 119.8 . . ? 
N3 C7 H7A 109.5 . . ? 
N3 C7 H7B 109.5 . . ? 
H7A C7 H7B 109.5 . . ? 
N3 C7 H7C 109.5 . . ? 
H7A C7 H7C 109.5 . . ? 
H7B C7 H7C 109.5 . . ? 
C19 C20 C21 120.3(7) . . ? 
C19 C20 H20A 119.9 . . ? 
C21 C20 H20A 119.9 . . ? 
C25 C24 C23 119.7(7) . . ? 
C25 C24 H24A 120.1 . . ? 
C23 C24 H24A 120.2 . . ? 
C25 C26 C27 119.5(7) . . ? 
C25 C26 H26A 120.3 . . ? 
C27 C26 H26A 120.3 . . ? 
O1 C30 C29 92(3) . . ? 
O1 C30 H30A 113.2 . . ? 
C29 C30 H30A 113.2 . . ? 
O1 C30 H30B 113.4 . . ? 
C29 C30 H30B 113.3 . . ? 
H30A C30 H30B 110.6 . . ? 
C30 O1 C28 111(3) . . ? 
C31 C29 C30 115(4) . . ? 
C31 C29 H29A 108.6 . . ? 
C30 C29 H29A 108.5 . . ? 
C31 C29 H29B 108.5 . . ? 
C30 C29 H29B 108.6 . . ? 
H29A C29 H29B 107.5 . . ? 
C31 C28 O1 119(3) . . ? 
C31 C28 H28A 107.6 . . ? 
O1 C28 H28A 107.6 . . ? 
C31 C28 H28B 107.6 . . ? 
O1 C28 H28B 107.6 . . ? 
H28A C28 H28B 107.1 . . ? 
C28 C31 C29 102(4) . . ? 
C28 C31 H31A 111.4 . . ? 
C29 C31 H31A 111.3 . . ? 
C28 C31 H31B 111.4 . . ? 
C29 C31 H31B 111.4 . . ? 
H31A C31 H31B 109.3 . . ? 
O1' C30' C29' 121(4) . . ? 
O1' C30' H30C 107.1 . . ? 
C29' C30' H30C 107.1 . . ? 
O1' C30' H30D 106.8 . . ? 
C29' C30' H30D 106.9 . . ? 
H30C C30' H30D 106.7 . . ? 
C30' O1' C28' 106(4) . . ? 
C30' C29' C31' 92(4) . . ? 
C30' C29' H29C 113.1 . . ? 
C31' C29' H29C 113.2 . . ? 
C30' C29' H29D 113.3 . . ? 
C31' C29' H29D 113.2 . . ? 
H29C C29' H29D 110.6 . . ? 
C31' C28' O1' 107(3) . . ? 
C31' C28' H28C 110.4 . . ? 
O1' C28' H28C 110.4 . . ? 
C31' C28' H28D 110.4 . . ? 
O1' C28' H28D 110.4 . . ? 
H28C C28' H28D 108.6 . . ? 
C28' C31' C29' 112(4) . . ? 
C28' C31' H31C 109.3 . . ? 
C29' C31' H31C 109.4 . . ? 
C28' C31' H31D 109.3 . . ? 
C29' C31' H31D 109.3 . . ? 
H31C C31' H31D 108.0 . . ? 
 
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 Cu1 P1 C22 144.0(3) . . . . ? 
N1 Cu1 P1 C22 -39.5(3) . . . . ? 
N2 Cu1 P1 C16 22.0(3) . . . . ? 
N1 Cu1 P1 C16 -161.5(3) . . . . ? 
N2 Cu1 P1 C10 -98.2(3) . . . . ? 
N1 Cu1 P1 C10 78.3(3) . . . . ? 
N2 Cu1 N1 C2 -5.8(5) . . . . ? 
P1 Cu1 N1 C2 176.8(4) . . . . ? 
N2 Cu1 N1 N3 176.9(4) . . . . ? 
P1 Cu1 N1 N3 -0.5(5) . . . . ? 
N1 Cu1 N2 C4 7.5(5) . . . . ? 
P1 Cu1 N2 C4 -175.2(4) . . . . ? 
N1 Cu1 N2 N4 -175.7(5) . . . . ? 
P1 Cu1 N2 N4 1.6(6) . . . . ? 
C2 N1 N3 C6 139.8(5) . . . . ? 
Cu1 N1 N3 C6 -42.7(6) . . . . ? 
C2 N1 N3 C7 -99.0(6) . . . . ? 
Cu1 N1 N3 C7 78.5(6) . . . . ? 
C22 P1 C10 C11 122.2(5) . . . . ? 
C16 P1 C10 C11 -131.4(5) . . . . ? 
Cu1 P1 C10 C11 0.2(5) . . . . ? 
C22 P1 C10 C15 -60.3(5) . . . . ? 
C16 P1 C10 C15 46.0(5) . . . . ? 
Cu1 P1 C10 C15 177.7(4) . . . . ? 
C4 N2 N4 C8 -129.8(5) . . . . ? 
Cu1 N2 N4 C8 53.2(6) . . . . ? 
C4 N2 N4 C9 110.2(6) . . . . ? 
Cu1 N2 N4 C9 -66.8(6) . . . . ? 
C18 C17 C16 C21 1.6(9) . . . . ? 
C18 C17 C16 P1 -180.0(5) . . . . ? 
C22 P1 C16 C17 137.9(5) . . . . ? 
C10 P1 C16 C17 29.2(5) . . . . ? 
Cu1 P1 C16 C17 -95.5(5) . . . . ? 
C22 P1 C16 C21 -43.7(6) . . . . ? 
C10 P1 C16 C21 -152.5(5) . . . . ? 
Cu1 P1 C16 C21 82.9(5) . . . . ? 
N4 N2 C4 C3 177.3(5) . . . . ? 
Cu1 N2 C4 C3 -5.6(8) . . . . ? 
N4 N2 C4 C5 -2.3(8) . . . . ? 
Cu1 N2 C4 C5 174.8(5) . . . . ? 
N3 N1 C2 C3 179.7(5) . . . . ? 
Cu1 N1 C2 C3 2.1(8) . . . . ? 
N3 N1 C2 C1 -1.2(8) . . . . ? 
Cu1 N1 C2 C1 -178.8(4) . . . . ? 
N2 C4 C3 C2 -0.4(10) . . . . ? 
C5 C4 C3 C2 179.2(6) . . . . ? 
N1 C2 C3 C4 2.4(10) . . . . ? 
C1 C2 C3 C4 -176.8(6) . . . . ? 
C15 C10 C11 C12 2.0(9) . . . . ? 
P1 C10 C11 C12 179.5(5) . . . . ? 
C13 C14 C15 C10 0.9(10) . . . . ? 
C11 C10 C15 C14 -2.2(9) . . . . ? 
P1 C10 C15 C14 -179.6(5) . . . . ? 
C15 C14 C13 C12 0.5(10) . . . . ? 
C14 C13 C12 C11 -0.7(11) . . . . ? 
C10 C11 C12 C13 -0.6(10) . . . . ? 
C24 C23 C22 C27 -1.9(9) . . . . ? 
C24 C23 C22 P1 -177.3(5) . . . . ? 
C16 P1 C22 C23 -109.2(5) . . . . ? 
C10 P1 C22 C23 -3.1(6) . . . . ? 
Cu1 P1 C22 C23 118.1(5) . . . . ? 
C16 P1 C22 C27 75.4(5) . . . . ? 
C10 P1 C22 C27 -178.5(5) . . . . ? 
Cu1 P1 C22 C27 -57.3(5) . . . . ? 
C17 C16 C21 C20 -0.6(10) . . . . ? 
P1 C16 C21 C20 -179.1(6) . . . . ? 
C23 C22 C27 C26 4.2(9) . . . . ? 
P1 C22 C27 C26 179.8(5) . . . . ? 
C20 C19 C18 C17 0.3(11) . . . . ? 
C16 C17 C18 C19 -1.5(10) . . . . ? 
C18 C19 C20 C21 0.7(12) . . . . ? 
C16 C21 C20 C19 -0.5(12) . . . . ? 
C26 C25 C24 C23 2.5(11) . . . . ? 
C22 C23 C24 C25 -1.3(10) . . . . ? 
C24 C25 C26 C27 -0.2(11) . . . . ? 
C22 C27 C26 C25 -3.2(10) . . . . ? 
C29 C30 O1 C28 -11(4) . . . . ? 
O1 C30 C29 C31 11(5) . . . . ? 
C30 O1 C28 C31 9(4) . . . . ? 
O1 C28 C31 C29 -1(5) . . . . ? 
C30 C29 C31 C28 -7(6) . . . . ? 
C29' C30' O1' C28' 10(6) . . . . ? 
O1' C30' C29' C31' -2(6) . . . . ? 
C30' O1' C28' C31' -14(4) . . . . ? 
O1' C28' C31' C29' 13(4) . . . . ? 
C30' C29' C31' C28' -7(5) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.979 
_diffrn_reflns_theta_full              25.13 
_diffrn_measured_fraction_theta_full   0.979 
_refine_diff_density_max    0.486 
_refine_diff_density_min   -0.423 
_refine_diff_density_rms    0.085 








