 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C70 H74 Cl2 Cu3 F12 N4 O12 P6 S6' 
_chemical_formula_weight          2031.03 
 
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'S'  'S'   0.1246   0.1234 
 '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' 
 '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            Monoclinic
_symmetry_space_group_name_H-M    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    29.4892(5) 
_cell_length_b                    10.7143(2) 
_cell_length_c                    34.1321(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.653(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      10688.2(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     29428 
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block 
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.262 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4132 
_exptl_absorpt_coefficient_mu     0.916 
_exptl_absorpt_correction_type    Empirical 
_exptl_absorpt_correction_T_min   0.8748 
_exptl_absorpt_correction_T_max   0.9139 
_exptl_absorpt_process_details    'SORTAV (R.H. Blessing, 1995, 1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(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             24100 
_diffrn_reflns_av_R_equivalents   0.1442 
_diffrn_reflns_av_sigmaI/netI     0.2042 
_diffrn_reflns_limit_h_min        -34 
_diffrn_reflns_limit_h_max        34 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -40 
_diffrn_reflns_limit_l_max        37 
_diffrn_reflns_theta_min          2.94 
_diffrn_reflns_theta_max          24.71 
_reflns_number_total              8792 
_reflns_number_gt                 4254 
_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)+(0.0680P)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_number_reflns          8792 
_refine_ls_number_parameters      521 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1439 
_refine_ls_R_factor_gt            0.0666 
_refine_ls_wR_factor_ref          0.1651 
_refine_ls_wR_factor_gt           0.1451 
_refine_ls_goodness_of_fit_ref    0.871 
_refine_ls_restrained_S_all       0.871 
_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 
C1 C 0.6023(2) 0.6192(7) 0.33393(18) 0.0283(18) Uani 1 1 d . . . 
C2 C 0.5822(2) 0.4211(6) 0.32076(19) 0.0260(17) Uani 1 1 d . . . 
C3 C 0.5717(3) 0.2985(6) 0.32721(19) 0.0333(19) Uani 1 1 d . . . 
H3 H 0.5703 0.2703 0.3534 0.040 Uiso 1 1 calc R . . 
C4 C 0.5630(3) 0.2158(7) 0.2960(2) 0.045(2) Uani 1 1 d . . . 
H4 H 0.5558 0.1312 0.3008 0.054 Uiso 1 1 calc R . . 
C5 C 0.5648(3) 0.2573(7) 0.2577(2) 0.045(2) Uani 1 1 d . . . 
C6 C 0.5743(3) 0.3814(7) 0.2498(2) 0.041(2) Uani 1 1 d . . . 
H6 H 0.5746 0.4099 0.2235 0.049 Uiso 1 1 calc R . . 
C7 C 0.5832(2) 0.4619(6) 0.28172(18) 0.0311(19) Uani 1 1 d . . . 
C8 C 0.5464(2) 0.8229(5) 0.46924(19) 0.0319(19) Uani 1 1 d . . . 
H8A H 0.5159 0.7884 0.4606 0.048 Uiso 1 1 calc R . . 
H8B H 0.5538 0.8852 0.4501 0.048 Uiso 1 1 calc R . . 
H8C H 0.5467 0.8622 0.4952 0.048 Uiso 1 1 calc R . . 
C9 C 0.6372(3) 0.7900(6) 0.4899(2) 0.047(2) Uani 1 1 d . . . 
H9A H 0.6641 0.7354 0.4934 0.070 Uiso 1 1 calc R . . 
H9B H 0.6334 0.8288 0.5153 0.070 Uiso 1 1 calc R . . 
H9C H 0.6415 0.8552 0.4706 0.070 Uiso 1 1 calc R . . 
C10 C 0.7370(3) 0.5781(7) 0.4405(2) 0.049(2) Uani 1 1 d . . . 
H10A H 0.7276 0.6642 0.4340 0.074 Uiso 1 1 calc R . . 
H10B H 0.7494 0.5405 0.4180 0.074 Uiso 1 1 calc R . . 
H10C H 0.7606 0.5781 0.4636 0.074 Uiso 1 1 calc R . . 
C11 C 0.7153(2) 0.3432(6) 0.4601(2) 0.042(2) Uani 1 1 d . . . 
H11A H 0.6927 0.2824 0.4667 0.063 Uiso 1 1 calc R . . 
H11B H 0.7401 0.3500 0.4822 0.063 Uiso 1 1 calc R . . 
H11C H 0.7278 0.3158 0.4363 0.063 Uiso 1 1 calc R . . 
C12 C 0.4699(2) 0.6321(6) 0.37068(17) 0.0227(17) Uani 1 1 d . . . 
C13 C 0.4405(2) 0.7290(6) 0.37757(18) 0.0265(18) Uani 1 1 d . . . 
H13 H 0.4301 0.7371 0.4026 0.032 Uiso 1 1 calc R . . 
C14 C 0.4267(2) 0.8132(6) 0.34774(19) 0.0285(18) Uani 1 1 d . . . 
H14 H 0.4061 0.8781 0.3523 0.034 Uiso 1 1 calc R . . 
C15 C 0.4422(2) 0.8049(7) 0.31144(19) 0.0327(19) Uani 1 1 d . . . 
H15 H 0.4327 0.8640 0.2913 0.039 Uiso 1 1 calc R . . 
C16 C 0.4717(3) 0.7090(7) 0.3048(2) 0.042(2) Uani 1 1 d . . . 
H16 H 0.4828 0.7024 0.2800 0.050 Uiso 1 1 calc R . . 
C17 C 0.4849(2) 0.6239(7) 0.33393(19) 0.0333(19) Uani 1 1 d . . . 
H17 H 0.5047 0.5577 0.3289 0.040 Uiso 1 1 calc R . . 
C18 C 0.4372(2) 0.4092(6) 0.40183(19) 0.0253(17) Uani 1 1 d . . . 
C19 C 0.4316(3) 0.3151(6) 0.37330(19) 0.0312(18) Uani 1 1 d . . . 
H19 H 0.4547 0.3021 0.3568 0.037 Uiso 1 1 calc R . . 
C20 C 0.3928(3) 0.2403(7) 0.3686(2) 0.043(2) Uani 1 1 d . . . 
H20 H 0.3901 0.1742 0.3499 0.052 Uiso 1 1 calc R . . 
C21 C 0.3589(3) 0.2620(8) 0.3908(3) 0.052(2) Uani 1 1 d . . . 
H21 H 0.3322 0.2114 0.3871 0.062 Uiso 1 1 calc R . . 
C22 C 0.3622(3) 0.3549(7) 0.4184(2) 0.041(2) Uani 1 1 d . . . 
H22 H 0.3381 0.3690 0.4338 0.049 Uiso 1 1 calc R . . 
C23 C 0.4021(3) 0.4300(6) 0.4237(2) 0.035(2) Uani 1 1 d . . . 
H23 H 0.4046 0.4955 0.4427 0.042 Uiso 1 1 calc R . . 
C24 C 0.5555(2) 0.1748(6) 0.43452(17) 0.0197(16) Uani 1 1 d . . . 
C25 C 0.5121(2) 0.1334(6) 0.41932(19) 0.0286(18) Uani 1 1 d . . . 
H25 H 0.4861 0.1673 0.4292 0.034 Uiso 1 1 calc R . . 
C26 C 0.5063(3) 0.0442(6) 0.39020(19) 0.0294(18) Uani 1 1 d . . . 
H26 H 0.4763 0.0185 0.3799 0.035 Uiso 1 1 calc R . . 
C27 C 0.5426(3) -0.0081(6) 0.3758(2) 0.0333(19) Uani 1 1 d . . . 
H27 H 0.5382 -0.0707 0.3560 0.040 Uiso 1 1 calc R . . 
C28 C 0.5866(3) 0.0322(6) 0.39085(19) 0.0326(19) Uani 1 1 d . . . 
H28 H 0.6122 -0.0020 0.3804 0.039 Uiso 1 1 calc R . . 
C29 C 0.5935(2) 0.1200(6) 0.42032(18) 0.0237(17) Uani 1 1 d . . . 
H29 H 0.6237 0.1436 0.4310 0.028 Uiso 1 1 calc R . . 
C30 C 0.5946(2) 0.2201(5) 0.51393(17) 0.0178(16) Uani 1 1 d . . . 
C31 C 0.5778(2) 0.1096(6) 0.52732(19) 0.0295(18) Uani 1 1 d . . . 
H31 H 0.5495 0.0783 0.5145 0.035 Uiso 1 1 calc R . . 
C32 C 0.6007(2) 0.0426(6) 0.55871(19) 0.0277(18) Uani 1 1 d . . . 
H32 H 0.5883 -0.0327 0.5675 0.033 Uiso 1 1 calc R . . 
C33 C 0.6414(3) 0.0879(7) 0.5767(2) 0.040(2) Uani 1 1 d . . . 
H33 H 0.6579 0.0428 0.5980 0.048 Uiso 1 1 calc R . . 
C34 C 0.6595(3) 0.1997(7) 0.5643(2) 0.037(2) Uani 1 1 d . . . 
H34 H 0.6877 0.2309 0.5773 0.044 Uiso 1 1 calc R . . 
C35 C 0.6358(2) 0.2646(6) 0.53290(18) 0.0246(17) Uani 1 1 d . . . 
H35 H 0.6480 0.3404 0.5243 0.030 Uiso 1 1 calc R . . 
N1 N 0.59314(18) 0.5125(5) 0.34933(14) 0.0213(13) Uani 1 1 d . . . 
N2 N 0.6130(2) 0.7237(5) 0.35345(16) 0.0392(17) Uani 1 1 d . . . 
H2A H 0.6144 0.7253 0.3794 0.047 Uiso 1 1 calc R . . 
H2B H 0.6187 0.7919 0.3406 0.047 Uiso 1 1 calc R . . 
F1 F 0.70608(17) 1.0815(4) 0.39897(13) 0.0695(15) Uani 1 1 d . . . 
F2 F 0.68917(15) 0.8822(4) 0.41421(12) 0.0536(13) Uani 1 1 d . . . 
F3 F 0.75697(15) 0.9254(4) 0.39323(13) 0.0653(14) Uani 1 1 d . . . 
F4 F 0.75522(15) 0.8740(4) 0.45642(12) 0.0563(13) Uani 1 1 d . . . 
F5 F 0.77204(15) 1.0700(4) 0.44102(14) 0.0640(14) Uani 1 1 d . . . 
F12 F 0.70427(14) 1.0284(4) 0.46239(12) 0.0526(12) Uani 1 1 d . . . 
P1 P 0.48576(6) 0.51159(16) 0.40724(5) 0.0213(4) Uani 1 1 d . . . 
P2 P 0.56472(6) 0.29709(15) 0.47118(5) 0.0203(4) Uani 1 1 d . . . 
P3 P 0.73061(7) 0.97702(18) 0.42744(6) 0.0371(5) Uani 1 1 d . . . 
S1 S 0.59773(7) 0.62047(17) 0.28184(5) 0.0375(5) Uani 1 1 d . . . 
S2 S 0.58761(7) 0.70052(15) 0.47262(5) 0.0284(5) Uani 1 1 d . . . 
S3 S 0.68882(6) 0.49008(16) 0.45130(5) 0.0278(5) Uani 1 1 d . . . 
Cl1 Cl 0.55358(9) 0.15344(19) 0.21868(6) 0.0652(8) Uani 1 1 d . . . 
Cu1 Cu 0.59255(3) 0.47474(7) 0.40653(2) 0.0215(2) Uani 1 1 d . . . 
Cu2 Cu 0.5000 0.5000 0.5000 0.0196(3) Uani 1 2 d S . . 
O1 O 0.59272(16) 0.6679(4) 0.43016(11) 0.0292(12) Uani 1 1 d . . . 
O2 O 0.66015(14) 0.4767(4) 0.41028(11) 0.0285(12) Uani 1 1 d . . . 
O3 O 0.52653(14) 0.4421(4) 0.39603(11) 0.0211(11) Uani 1 1 d . . . 
O4 O 0.48911(14) 0.5720(4) 0.44780(11) 0.0217(11) Uani 1 1 d . . . 
O5 O 0.51841(14) 0.3418(3) 0.47965(11) 0.0184(10) Uani 1 1 d . . . 
O6 O 0.59685(14) 0.3948(3) 0.45856(11) 0.0219(11) 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 
C1 N1 1.302(7) . ? 
C1 N2 1.320(8) . ? 
C1 S1 1.765(6) . ? 
C2 C3 1.374(8) . ? 
C2 N1 1.389(8) . ? 
C2 C7 1.406(8) . ? 
C3 C4 1.382(9) . ? 
C4 C5 1.388(9) . ? 
C5 C6 1.393(9) . ? 
C5 Cl1 1.735(7) . ? 
C6 C7 1.387(9) . ? 
C7 S1 1.752(7) . ? 
C8 S2 1.782(6) . ? 
C9 S2 1.783(7) . ? 
C10 S3 1.785(7) . ? 
C11 S3 1.764(6) . ? 
C12 C17 1.386(8) . ? 
C12 C13 1.393(8) . ? 
C12 P1 1.813(6) . ? 
C13 C14 1.381(8) . ? 
C14 C15 1.379(8) . ? 
C15 C16 1.384(9) . ? 
C16 C17 1.366(9) . ? 
C18 C23 1.374(9) . ? 
C18 C19 1.396(8) . ? 
C18 P1 1.793(7) . ? 
C19 C20 1.388(9) . ? 
C20 C21 1.352(10) . ? 
C21 C22 1.366(10) . ? 
C22 C23 1.418(10) . ? 
C24 C25 1.387(9) . ? 
C24 C29 1.408(8) . ? 
C24 P2 1.807(6) . ? 
C25 C26 1.374(8) . ? 
C26 C27 1.354(9) . ? 
C27 C28 1.399(9) . ? 
C28 C29 1.373(8) . ? 
C30 C35 1.383(8) . ? 
C30 C31 1.385(8) . ? 
C30 P2 1.801(6) . ? 
C31 C32 1.388(8) . ? 
C32 C33 1.363(9) . ? 
C33 C34 1.398(9) . ? 
C34 C35 1.385(8) . ? 
N1 Cu1 1.996(5) . ? 
F1 P3 1.591(4) . ? 
F2 P3 1.607(4) . ? 
F3 P3 1.586(4) . ? 
F4 P3 1.591(4) . ? 
F5 P3 1.596(4) . ? 
F12 P3 1.605(4) . ? 
P1 O3 1.506(4) . ? 
P1 O4 1.519(4) . ? 
P2 O5 1.511(4) . ? 
P2 O6 1.512(4) . ? 
S2 O1 1.517(4) . ? 
S3 O2 1.543(4) . ? 
Cu1 O6 1.961(4) . ? 
Cu1 O3 1.963(4) . ? 
Cu1 O2 1.981(4) . ? 
Cu1 O1 2.221(4) . ? 
Cu2 O4 1.929(4) . ? 
Cu2 O4 1.929(4) 5_666 ? 
Cu2 O5 1.937(4) 5_666 ? 
Cu2 O5 1.937(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 
N1 C1 N2 126.1(6) . . ? 
N1 C1 S1 114.9(5) . . ? 
N2 C1 S1 118.9(5) . . ? 
C3 C2 N1 126.7(6) . . ? 
C3 C2 C7 118.9(6) . . ? 
N1 C2 C7 114.4(6) . . ? 
C2 C3 C4 120.8(6) . . ? 
C3 C4 C5 119.5(7) . . ? 
C4 C5 C6 121.6(7) . . ? 
C4 C5 Cl1 119.4(6) . . ? 
C6 C5 Cl1 119.0(5) . . ? 
C7 C6 C5 117.5(6) . . ? 
C6 C7 C2 121.7(6) . . ? 
C6 C7 S1 128.7(5) . . ? 
C2 C7 S1 109.6(5) . . ? 
C17 C12 C13 118.6(6) . . ? 
C17 C12 P1 119.6(5) . . ? 
C13 C12 P1 121.6(5) . . ? 
C14 C13 C12 119.5(6) . . ? 
C15 C14 C13 121.3(7) . . ? 
C14 C15 C16 119.0(6) . . ? 
C17 C16 C15 120.1(7) . . ? 
C16 C17 C12 121.4(7) . . ? 
C23 C18 C19 117.9(7) . . ? 
C23 C18 P1 119.6(6) . . ? 
C19 C18 P1 122.2(5) . . ? 
C20 C19 C18 121.2(7) . . ? 
C21 C20 C19 119.7(8) . . ? 
C20 C21 C22 121.5(8) . . ? 
C21 C22 C23 118.9(7) . . ? 
C18 C23 C22 120.8(7) . . ? 
C25 C24 C29 118.3(6) . . ? 
C25 C24 P2 122.5(5) . . ? 
C29 C24 P2 119.2(5) . . ? 
C26 C25 C24 120.9(6) . . ? 
C27 C26 C25 121.4(7) . . ? 
C26 C27 C28 118.6(7) . . ? 
C29 C28 C27 121.3(7) . . ? 
C28 C29 C24 119.4(7) . . ? 
C35 C30 C31 118.1(6) . . ? 
C35 C30 P2 121.8(5) . . ? 
C31 C30 P2 120.1(5) . . ? 
C30 C31 C32 122.6(7) . . ? 
C33 C32 C31 118.2(6) . . ? 
C32 C33 C34 121.1(7) . . ? 
C35 C34 C33 119.4(7) . . ? 
C30 C35 C34 120.7(6) . . ? 
C1 N1 C2 112.1(5) . . ? 
C1 N1 Cu1 127.0(4) . . ? 
C2 N1 Cu1 120.8(4) . . ? 
O3 P1 O4 119.0(2) . . ? 
O3 P1 C18 108.9(3) . . ? 
O4 P1 C18 108.0(3) . . ? 
O3 P1 C12 108.5(3) . . ? 
O4 P1 C12 107.7(3) . . ? 
C18 P1 C12 103.7(3) . . ? 
O5 P2 O6 116.8(2) . . ? 
O5 P2 C30 110.3(3) . . ? 
O6 P2 C30 106.9(3) . . ? 
O5 P2 C24 107.8(3) . . ? 
O6 P2 C24 110.3(3) . . ? 
C30 P2 C24 104.0(3) . . ? 
F3 P3 F4 89.3(3) . . ? 
F3 P3 F1 91.3(3) . . ? 
F4 P3 F1 179.2(3) . . ? 
F3 P3 F5 90.0(3) . . ? 
F4 P3 F5 89.1(3) . . ? 
F1 P3 F5 90.4(3) . . ? 
F3 P3 F12 179.4(3) . . ? 
F4 P3 F12 90.1(2) . . ? 
F1 P3 F12 89.2(3) . . ? 
F5 P3 F12 89.8(2) . . ? 
F3 P3 F2 90.1(2) . . ? 
F4 P3 F2 90.2(2) . . ? 
F1 P3 F2 90.4(3) . . ? 
F5 P3 F2 179.2(3) . . ? 
F12 P3 F2 90.0(2) . . ? 
C7 S1 C1 88.9(3) . . ? 
O1 S2 C8 105.1(3) . . ? 
O1 S2 C9 105.0(3) . . ? 
C8 S2 C9 98.6(3) . . ? 
O2 S3 C11 104.4(3) . . ? 
O2 S3 C10 102.5(3) . . ? 
C11 S3 C10 99.2(4) . . ? 
O6 Cu1 O3 91.75(17) . . ? 
O6 Cu1 O2 90.17(17) . . ? 
O3 Cu1 O2 168.15(17) . . ? 
O6 Cu1 N1 165.14(18) . . ? 
O3 Cu1 N1 89.72(19) . . ? 
O2 Cu1 N1 85.48(19) . . ? 
O6 Cu1 O1 94.67(15) . . ? 
O3 Cu1 O1 100.75(16) . . ? 
O2 Cu1 O1 90.74(17) . . ? 
N1 Cu1 O1 99.57(18) . . ? 
O4 Cu2 O4 180.00(10) . 5_666 ? 
O4 Cu2 O5 87.77(15) . 5_666 ? 
O4 Cu2 O5 92.23(15) 5_666 5_666 ? 
O4 Cu2 O5 92.23(15) . . ? 
O4 Cu2 O5 87.77(15) 5_666 . ? 
O5 Cu2 O5 180.0(2) 5_666 . ? 
S2 O1 Cu1 124.4(2) . . ? 
S3 O2 Cu1 119.0(2) . . ? 
P1 O3 Cu1 132.2(2) . . ? 
P1 O4 Cu2 130.8(2) . . ? 
P2 O5 Cu2 130.5(3) . . ? 
P2 O6 Cu1 126.4(3) . . ? 
 
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 
N2 H2A O1  0.88 2.02 2.826(6) 151.4 . 
 
_diffrn_measured_fraction_theta_max    0.964 
_diffrn_reflns_theta_full              24.71 
_diffrn_measured_fraction_theta_full   0.964 
_refine_diff_density_max    0.620 
_refine_diff_density_min   -0.694 
_refine_diff_density_rms    0.123 
