# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Damir Safin'
_publ_contact_author_email       DAMIR.SAFIN@KSU.RU

_publ_section_title              
;
Copper(I) complexes with N-thiophosphorylated
thioureas and phosphines with versatile structures and luminescence
;
loop_
_publ_author_name
'Damir Safin'
'Maria G Babashkina'
'Michael Bolte'
'Axel Klein'
'Dmitry B. Krivolapov'

# Attachment 'Complex3.cif'

data_z220_abs
_database_code_depnum_ccdc_archive 'CCDC 690254'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
Bis(triphenylphosphine-P)(N-diisopropoxythiophosphoryl-N`-
tert-buthylthiocarbamido-S,S`)copper(i)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H54 Cu N2 O2 P3 S2'
_chemical_formula_sum            'C47 H54 Cu N2 O2 P3 S2'
_chemical_formula_weight         899.49

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'
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'
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)/n

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

_cell_length_a                   13.0066(8)
_cell_length_b                   21.6122(13)
_cell_length_c                   17.6985(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0930(10)
_cell_angle_gamma                90.00
_cell_volume                     4641.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_T_max  0.8169
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38749
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.99
_reflns_number_total             10826
_reflns_number_gt                8635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0468P)²+1.0433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10826
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_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 0.98268(14) 0.02723(7) 0.15844(10) 0.0368(3) Uani 1 1 d . . .
C1A C 1.21585(13) 0.25299(8) 0.22623(10) 0.0389(4) Uani 1 1 d . . .
C1B C 0.72234(16) 0.11842(9) 0.21327(13) 0.0517(5) Uani 1 1 d . . .
C2A C 1.27681(17) 0.19918(10) 0.24272(16) 0.0611(6) Uani 1 1 d . . .
C2B C 0.7577(3) 0.06116(11) 0.2481(2) 0.0858(9) Uani 1 1 d . . .
C3 C 0.90693(18) -0.07668(9) 0.09235(11) 0.0525(5) Uani 1 1 d . . .
C3A C 1.3802(2) 0.19847(13) 0.2368(2) 0.0842(9) Uani 1 1 d . . .
C3B C 0.6837(4) 0.01149(15) 0.2302(4) 0.1244(17) Uani 1 1 d . . .
C4 C 1.0163(3) -0.10829(14) 0.1035(2) 0.0789(8) Uani 1 1 d . . .
C4A C 1.42335(18) 0.25045(13) 0.21508(16) 0.0696(7) Uani 1 1 d . . .
C4B C 0.5775(4) 0.0195(2) 0.1775(3) 0.1225(17) Uani 1 1 d . . .
C5 C 0.8617(4) -0.09874(16) 0.1551(2) 0.0867(9) Uani 1 1 d . . .
C5A C 1.36437(17) 0.30422(11) 0.19897(13) 0.0551(5) Uani 1 1 d . . .
C5B C 0.5430(3) 0.0752(2) 0.1415(2) 0.1036(12) Uani 1 1 d . . .
C6 C 0.8272(3) -0.09031(16) 0.00644(18) 0.0853(9) Uani 1 1 d . . .
C6A C 1.26044(16) 0.30546(9) 0.20357(12) 0.0478(4) Uani 1 1 d . . .
C6B C 0.6150(2) 0.12510(15) 0.15933(17) 0.0714(7) Uani 1 1 d . . .
C7 C 1.3022(2) 0.00534(10) 0.27665(15) 0.0592(5) Uani 1 1 d . . .
C7A C 1.09755(15) 0.31102(8) 0.31491(11) 0.0415(4) Uani 1 1 d . . .
C7B C 0.80291(14) 0.20186(8) 0.34323(10) 0.0402(4) Uani 1 1 d . . .
C8 C 1.4209(2) 0.02116(17) 0.3260(2) 0.0810(8) Uani 1 1 d . . .
C8A C 1.20122(18) 0.32797(10) 0.36926(12) 0.0513(5) Uani 1 1 d . . .
C8B C 0.89318(19) 0.22231(10) 0.40803(12) 0.0529(5) Uani 1 1 d . . .
C9 C 1.2757(3) 0.01276(19) 0.18732(19) 0.0831(8) Uani 1 1 d . . .
C9A C 1.2111(2) 0.36498(11) 0.43551(13) 0.0648(6) Uani 1 1 d . . .
C9B C 0.8808(3) 0.24071(12) 0.47974(14) 0.0704(7) Uani 1 1 d . . .
C10 C 1.1185(4) -0.0542(3) 0.4882(3) 0.1228(17) Uani 1 1 d . . .
C10A C 1.1199(3) 0.38576(11) 0.44892(15) 0.0696(7) Uani 1 1 d . . .
C10B C 0.7797(3) 0.23794(12) 0.48728(15) 0.0711(7) Uani 1 1 d . . .
C11 C 1.1974(2) -0.02605(10) 0.45430(12) 0.0612(6) Uani 1 1 d . . .
C11A C 1.0168(3) 0.36938(11) 0.39633(17) 0.0704(7) Uani 1 1 d . . .
C11B C 0.6902(2) 0.21618(12) 0.42441(15) 0.0673(6) Uani 1 1 d . . .
C12 C 1.3031(3) -0.0623(2) 0.4780(2) 0.0961(11) Uani 1 1 d . . .
C12A C 1.0057(2) 0.33241(10) 0.32994(16) 0.0579(5) Uani 1 1 d . . .
C12B C 0.70142(18) 0.19795(11) 0.35312(14) 0.0544(5) Uani 1 1 d . . .
C13A C 1.00463(14) 0.29674(8) 0.13907(11) 0.0442(4) Uani 1 1 d . . .
C13B C 0.74729(13) 0.24584(8) 0.18016(10) 0.0369(3) Uani 1 1 d . . .
C14A C 0.9660(2) 0.35680(10) 0.13452(15) 0.0639(6) Uani 1 1 d . . .
C14B C 0.74006(15) 0.24245(10) 0.09974(11) 0.0469(4) Uani 1 1 d . . .
C15A C 0.9116(2) 0.38434(13) 0.05953(19) 0.0828(8) Uani 1 1 d . . .
C15B C 0.68855(16) 0.28844(11) 0.04517(12) 0.0548(5) Uani 1 1 d . . .
C16A C 0.8957(2) 0.35239(14) -0.01073(17) 0.0762(8) Uani 1 1 d . . .
C16B C 0.64493(18) 0.33899(11) 0.06986(13) 0.0579(5) Uani 1 1 d . . .
C17A C 0.93377(19) 0.29279(13) -0.00743(14) 0.0658(6) Uani 1 1 d . . .
C17B C 0.65216(18) 0.34360(10) 0.14939(13) 0.0547(5) Uani 1 1 d . . .
C18A C 0.98746(17) 0.26469(11) 0.06699(13) 0.0541(5) Uani 1 1 d . . .
C18B C 0.70281(15) 0.29718(9) 0.20421(11) 0.0442(4) Uani 1 1 d . . .
N1 N 1.03796(13) 0.00034(6) 0.22774(8) 0.0420(3) Uani 1 1 d . . .
N2 N 0.92207(14) -0.00882(8) 0.09608(9) 0.0484(4) Uani 1 1 d . . .
O1 O 1.23551(10) 0.04856(6) 0.30312(8) 0.0449(3) Uani 1 1 d . . .
O2 O 1.14491(11) -0.02862(5) 0.36656(7) 0.0464(3) Uani 1 1 d . . .
P1 P 1.12050(4) 0.030520(19) 0.30962(2) 0.03531(10) Uani 1 1 d . . .
P1A P 1.07891(3) 0.255166(19) 0.23331(3) 0.03737(10) Uani 1 1 d . . .
P1B P 0.81947(3) 0.18287(2) 0.24735(3) 0.03636(10) Uani 1 1 d . . .
S1 S 1.07654(4) 0.10222(2) 0.36029(3) 0.04535(11) Uani 1 1 d . . .
S2 S 0.97967(4) 0.10534(2) 0.13338(3) 0.04754(12) Uani 1 1 d . . .
Cu1 Cu 0.993974(16) 0.164284(9) 0.245007(12) 0.03679(7) Uani 1 1 d . . .
H2 H 0.8913(17) 0.0111(9) 0.0581(12) 0.044(6) Uiso 1 1 d . . .
H2A H 1.2470(19) 0.1641(11) 0.2570(14) 0.063(7) Uiso 1 1 d . . .
H2B H 0.833(2) 0.0585(12) 0.2878(16) 0.082(8) Uiso 1 1 d . . .
H3A H 1.423(3) 0.1612(15) 0.2434(19) 0.112(11) Uiso 1 1 d . . .
H3B H 0.714(3) -0.0199(18) 0.257(2) 0.121(14) Uiso 1 1 d . . .
H4A H 1.495(2) 0.2481(11) 0.2096(15) 0.076(7) Uiso 1 1 d . . .
H4B H 0.534(3) -0.0118(18) 0.171(2) 0.134(13) Uiso 1 1 d . . .
H5A H 1.2162(19) 0.3426(11) 0.1920(14) 0.066(7) Uiso 1 1 d . . .
H5B H 1.392(2) 0.3428(11) 0.1833(14) 0.069(7) Uiso 1 1 d . . .
H6B H 0.468(3) 0.0808(16) 0.104(2) 0.121(12) Uiso 1 1 d . . .
H7 H 1.283(2) -0.0364(13) 0.2844(16) 0.088(8) Uiso 1 1 d . . .
H7B H 0.591(2) 0.1631(13) 0.1342(16) 0.079(9) Uiso 1 1 d . . .
H8A H 1.2687(18) 0.3119(9) 0.3632(12) 0.051(5) Uiso 1 1 d . . .
H8B H 0.9622(18) 0.2243(9) 0.4016(12) 0.051(6) Uiso 1 1 d . . .
H9A H 1.283(2) 0.3737(12) 0.4714(15) 0.080(8) Uiso 1 1 d . . .
H9B H 0.947(2) 0.2544(13) 0.5235(18) 0.094(9) Uiso 1 1 d . . .
H10B H 0.771(2) 0.2512(12) 0.5369(16) 0.080(8) Uiso 1 1 d . . .
H11 H 1.207(2) 0.0132(13) 0.4668(15) 0.076(8) Uiso 1 1 d . . .
H11A H 1.134(2) 0.4109(11) 0.4951(15) 0.071(7) Uiso 1 1 d . . .
H11B H 0.618(2) 0.2123(11) 0.4261(14) 0.071(7) Uiso 1 1 d . . .
H12A H 0.955(2) 0.3796(14) 0.4075(18) 0.099(10) Uiso 1 1 d . . .
H12B H 0.6439(19) 0.1809(10) 0.3125(14) 0.058(6) Uiso 1 1 d . . .
H13A H 0.942(2) 0.3210(11) 0.2976(14) 0.062(7) Uiso 1 1 d . . .
H14A H 0.973(2) 0.3805(11) 0.1805(15) 0.070(7) Uiso 1 1 d . . .
H14B H 0.7702(16) 0.2110(10) 0.0850(12) 0.048(5) Uiso 1 1 d . . .
H15A H 0.878(3) 0.4215(15) 0.0536(18) 0.102(10) Uiso 1 1 d . . .
H15B H 0.6831(18) 0.2841(10) -0.0073(14) 0.062(6) Uiso 1 1 d . . .
H16A H 0.855(2) 0.3702(14) -0.0611(18) 0.097(9) Uiso 1 1 d . . .
H16B H 0.611(2) 0.3692(12) 0.0333(15) 0.072(7) Uiso 1 1 d . . .
H17A H 0.9234(19) 0.2695(11) -0.0599(15) 0.072(7) Uiso 1 1 d . . .
H17B H 0.6210(19) 0.3774(11) 0.1658(13) 0.063(6) Uiso 1 1 d . . .
H18A H 1.0169(18) 0.2220(11) 0.0700(13) 0.061(6) Uiso 1 1 d . . .
H18B H 0.7066(18) 0.3011(10) 0.2574(14) 0.060(6) Uiso 1 1 d . . .
H41 H 1.069(2) -0.0999(13) 0.1564(18) 0.087(9) Uiso 1 1 d . . .
H42 H 1.033(3) -0.0941(18) 0.050(2) 0.145(14) Uiso 1 1 d . . .
H43 H 1.008(2) -0.1497(15) 0.0975(17) 0.094(9) Uiso 1 1 d . . .
H51 H 0.906(3) -0.0872(15) 0.207(2) 0.105(11) Uiso 1 1 d . . .
H52 H 0.844(3) -0.1418(16) 0.1463(18) 0.102(10) Uiso 1 1 d . . .
H53 H 0.790(2) -0.0767(13) 0.1448(16) 0.081(9) Uiso 1 1 d . . .
H61 H 0.758(2) -0.0741(13) 0.0086(17) 0.085(10) Uiso 1 1 d . . .
H62 H 0.817(3) -0.1356(16) 0.0025(18) 0.106(10) Uiso 1 1 d . . .
H63 H 0.851(3) -0.0704(17) -0.035(2) 0.128(13) Uiso 1 1 d . . .
H81 H 1.438(3) 0.0643(16) 0.3133(19) 0.107(11) Uiso 1 1 d . . .
H82 H 1.464(3) -0.0066(15) 0.308(2) 0.111(11) Uiso 1 1 d . . .
H83 H 1.431(2) 0.0114(13) 0.3808(19) 0.091(9) Uiso 1 1 d . . .
H91 H 1.295(3) 0.0527(15) 0.1767(18) 0.094(10) Uiso 1 1 d . . .
H92 H 1.199(3) 0.0036(13) 0.1530(18) 0.091(9) Uiso 1 1 d . . .
H93 H 1.325(3) -0.0162(15) 0.1722(19) 0.106(10) Uiso 1 1 d . . .
H101 H 1.050(3) -0.0357(18) 0.469(2) 0.130(14) Uiso 1 1 d . . .
H102 H 1.148(4) -0.046(2) 0.541(3) 0.18(2) Uiso 1 1 d . . .
H103 H 1.120(4) -0.103(2) 0.468(3) 0.17(2) Uiso 1 1 d . . .
H121 H 1.356(3) -0.0408(18) 0.465(2) 0.132(14) Uiso 1 1 d . . .
H122 H 1.286(3) -0.1091(18) 0.4641(19) 0.115(12) Uiso 1 1 d . . .
H123 H 1.332(3) -0.0600(16) 0.534(2) 0.111(11) Uiso 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 1.313(2) . ?
C1 N2 1.349(2) . ?
C1 S2 1.7424(17) . ?
C1A C2A 1.378(3) . ?
C1A C6A 1.397(2) . ?
C1A P1A 1.8306(17) . ?
C1B C2B 1.385(3) . ?
C1B C6B 1.386(3) . ?
C1B P1B 1.8307(19) . ?
C2A C3A 1.386(3) . ?
C2B C3B 1.399(4) . ?
C3 N2 1.478(2) . ?
C3 C5 1.509(3) . ?
C3 C4 1.526(4) . ?
C3 C6 1.529(3) . ?
C3A C4A 1.371(4) . ?
C3B C4B 1.371(7) . ?
C4A C5A 1.365(3) . ?
C4B C5B 1.362(6) . ?
C5A C6A 1.384(3) . ?
C5B C6B 1.387(4) . ?
C7 O1 1.461(2) . ?
C7 C9 1.501(4) . ?
C7 C8 1.514(4) . ?
C7A C12A 1.393(3) . ?
C7A C8A 1.394(3) . ?
C7A P1A 1.8302(19) . ?
C7B C8B 1.386(3) . ?
C7B C12B 1.395(3) . ?
C7B P1B 1.8323(18) . ?
C8A C9A 1.387(3) . ?
C8B C9B 1.394(3) . ?
C9A C10A 1.367(4) . ?
C9B C10B 1.370(4) . ?
C10 C11 1.492(5) . ?
C10A C11A 1.375(4) . ?
C10B C11B 1.372(4) . ?
C11 O2 1.455(2) . ?
C11 C12 1.506(4) . ?
C11A C12A 1.385(3) . ?
C11B C12B 1.379(3) . ?
C13A C14A 1.384(3) . ?
C13A C18A 1.397(3) . ?
C13A P1A 1.8338(18) . ?
C13B C18B 1.387(2) . ?
C13B C14B 1.394(2) . ?
C13B P1B 1.8285(17) . ?
C14A C15A 1.393(3) . ?
C14B C15B 1.380(3) . ?
C15A C16A 1.371(4) . ?
C15B C16B 1.373(3) . ?
C16A C17A 1.373(4) . ?
C16B C17B 1.380(3) . ?
C17A C18A 1.389(3) . ?
C17B C18B 1.386(3) . ?
N1 P1 1.5994(14) . ?
O1 P1 1.5896(13) . ?
O2 P1 1.5874(12) . ?
P1 S1 1.9752(6) . ?
P1A Cu1 2.2991(5) . ?
P1B Cu1 2.3201(5) . ?
S1 Cu1 2.3533(5) . ?
S2 Cu1 2.3013(5) . ?

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 118.10(15) . . ?
N1 C1 S2 128.39(13) . . ?
N2 C1 S2 113.47(12) . . ?
C2A C1A C6A 118.64(17) . . ?
C2A C1A P1A 120.46(14) . . ?
C6A C1A P1A 120.90(14) . . ?
C2B C1B C6B 119.3(2) . . ?
C2B C1B P1B 117.01(19) . . ?
C6B C1B P1B 123.52(19) . . ?
C1A C2A C3A 119.5(2) . . ?
C1B C2B C3B 119.6(3) . . ?
N2 C3 C5 111.2(2) . . ?
N2 C3 C4 109.60(19) . . ?
C5 C3 C4 110.8(3) . . ?
N2 C3 C6 105.49(19) . . ?
C5 C3 C6 111.5(3) . . ?
C4 C3 C6 108.0(2) . . ?
C4A C3A C2A 121.2(2) . . ?
C4B C3B C2B 120.0(4) . . ?
C5A C4A C3A 120.0(2) . . ?
C5B C4B C3B 120.7(3) . . ?
C4A C5A C6A 119.5(2) . . ?
C4B C5B C6B 120.0(4) . . ?
C5A C6A C1A 121.10(19) . . ?
C1B C6B C5B 120.4(3) . . ?
O1 C7 C9 109.4(2) . . ?
O1 C7 C8 105.6(2) . . ?
C9 C7 C8 112.5(2) . . ?
C12A C7A C8A 117.65(19) . . ?
C12A C7A P1A 119.37(15) . . ?
C8A C7A P1A 122.56(15) . . ?
C8B C7B C12B 118.27(18) . . ?
C8B C7B P1B 119.41(14) . . ?
C12B C7B P1B 122.31(15) . . ?
C9A C8A C7A 120.5(2) . . ?
C7B C8B C9B 120.2(2) . . ?
C10A C9A C8A 120.9(2) . . ?
C10B C9B C8B 120.4(2) . . ?
C9A C10A C11A 119.6(2) . . ?
C9B C10B C11B 120.0(2) . . ?
O2 C11 C10 106.7(3) . . ?
O2 C11 C12 107.9(2) . . ?
C10 C11 C12 111.5(3) . . ?
C10A C11A C12A 120.1(2) . . ?
C10B C11B C12B 120.1(2) . . ?
C11A C12A C7A 121.2(2) . . ?
C11B C12B C7B 120.9(2) . . ?
C14A C13A C18A 118.45(19) . . ?
C14A C13A P1A 125.03(17) . . ?
C18A C13A P1A 116.52(15) . . ?
C18B C13B C14B 118.23(16) . . ?
C18B C13B P1B 124.67(13) . . ?
C14B C13B P1B 117.07(13) . . ?
C13A C14A C15A 120.4(3) . . ?
C15B C14B C13B 120.94(19) . . ?
C16A C15A C14A 120.5(3) . . ?
C16B C15B C14B 120.18(19) . . ?
C15A C16A C17A 120.0(2) . . ?
C15B C16B C17B 119.8(2) . . ?
C16A C17A C18A 120.0(3) . . ?
C16B C17B C18B 120.2(2) . . ?
C17A C18A C13A 120.7(2) . . ?
C17B C18B C13B 120.64(18) . . ?
C1 N1 P1 129.00(13) . . ?
C1 N2 C3 129.69(16) . . ?
C7 O1 P1 123.27(13) . . ?
C11 O2 P1 123.81(12) . . ?
O2 P1 O1 105.37(7) . . ?
O2 P1 N1 99.35(7) . . ?
O1 P1 N1 112.13(8) . . ?
O2 P1 S1 111.60(5) . . ?
O1 P1 S1 105.91(5) . . ?
N1 P1 S1 121.44(6) . . ?
C7A P1A C1A 102.42(8) . . ?
C7A P1A C13A 105.75(8) . . ?
C1A P1A C13A 99.06(8) . . ?
C7A P1A Cu1 115.08(6) . . ?
C1A P1A Cu1 119.68(6) . . ?
C13A P1A Cu1 112.80(6) . . ?
C13B P1B C1B 102.71(9) . . ?
C13B P1B C7B 103.40(7) . . ?
C1B P1B C7B 100.28(8) . . ?
C13B P1B Cu1 113.19(5) . . ?
C1B P1B Cu1 115.20(6) . . ?
C7B P1B Cu1 119.81(6) . . ?
P1 S1 Cu1 99.78(2) . . ?
C1 S2 Cu1 109.29(6) . . ?
P1A Cu1 S2 106.777(19) . . ?
P1A Cu1 P1B 111.009(17) . . ?
S2 Cu1 P1B 109.502(19) . . ?
P1A Cu1 S1 118.740(19) . . ?
S2 Cu1 S1 107.429(18) . . ?
P1B Cu1 S1 103.139(18) . . ?

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
C6A C1A C2A C3A 0.3(4) . . . . ?
P1A C1A C2A C3A 179.8(2) . . . . ?
C6B C1B C2B C3B -1.9(4) . . . . ?
P1B C1B C2B C3B 174.0(3) . . . . ?
C1A C2A C3A C4A 0.2(5) . . . . ?
C1B C2B C3B C4B 1.0(6) . . . . ?
C2A C3A C4A C5A 0.2(5) . . . . ?
C2B C3B C4B C5B 0.7(6) . . . . ?
C3A C4A C5A C6A -1.0(4) . . . . ?
C3B C4B C5B C6B -1.5(6) . . . . ?
C4A C5A C6A C1A 1.5(3) . . . . ?
C2A C1A C6A C5A -1.1(3) . . . . ?
P1A C1A C6A C5A 179.31(15) . . . . ?
C2B C1B C6B C5B 1.1(4) . . . . ?
P1B C1B C6B C5B -174.5(2) . . . . ?
C4B C5B C6B C1B 0.5(5) . . . . ?
C12A C7A C8A C9A -0.2(3) . . . . ?
P1A C7A C8A C9A -172.66(15) . . . . ?
C12B C7B C8B C9B -2.5(3) . . . . ?
P1B C7B C8B C9B 175.92(17) . . . . ?
C7A C8A C9A C10A -0.2(3) . . . . ?
C7B C8B C9B C10B 0.9(3) . . . . ?
C8A C9A C10A C11A 0.5(3) . . . . ?
C8B C9B C10B C11B 0.9(4) . . . . ?
C9A C10A C11A C12A -0.4(4) . . . . ?
C9B C10B C11B C12B -1.0(4) . . . . ?
C10A C11A C12A C7A 0.1(4) . . . . ?
C8A C7A C12A C11A 0.2(3) . . . . ?
P1A C7A C12A C11A 172.95(18) . . . . ?
C10B C11B C12B C7B -0.7(3) . . . . ?
C8B C7B C12B C11B 2.4(3) . . . . ?
P1B C7B C12B C11B -175.97(17) . . . . ?
C18A C13A C14A C15A -0.2(3) . . . . ?
P1A C13A C14A C15A 179.2(2) . . . . ?
C18B C13B C14B C15B -1.0(3) . . . . ?
P1B C13B C14B C15B -178.99(15) . . . . ?
C13A C14A C15A C16A -0.1(4) . . . . ?
C13B C14B C15B C16B 1.0(3) . . . . ?
C14A C15A C16A C17A -0.1(4) . . . . ?
C14B C15B C16B C17B -0.4(3) . . . . ?
C15A C16A C17A C18A 0.5(4) . . . . ?
C15B C16B C17B C18B -0.3(3) . . . . ?
C16A C17A C18A C13A -0.8(3) . . . . ?
C14A C13A C18A C17A 0.6(3) . . . . ?
P1A C13A C18A C17A -178.81(16) . . . . ?
C16B C17B C18B C13B 0.4(3) . . . . ?
C14B C13B C18B C17B 0.3(3) . . . . ?
P1B C13B C18B C17B 178.13(16) . . . . ?
N2 C1 N1 P1 176.53(14) . . . . ?
S2 C1 N1 P1 -1.0(3) . . . . ?
N1 C1 N2 C3 -0.2(3) . . . . ?
S2 C1 N2 C3 177.73(17) . . . . ?
C5 C3 N2 C1 57.7(3) . . . . ?
C4 C3 N2 C1 -65.2(3) . . . . ?
C6 C3 N2 C1 178.8(2) . . . . ?
C9 C7 O1 P1 94.0(2) . . . . ?
C8 C7 O1 P1 -144.58(18) . . . . ?
C10 C11 O2 P1 121.4(3) . . . . ?
C12 C11 O2 P1 -118.6(2) . . . . ?
C11 O2 P1 O1 77.63(17) . . . . ?
C11 O2 P1 N1 -166.19(17) . . . . ?
C11 O2 P1 S1 -36.86(18) . . . . ?
C7 O1 P1 O2 54.97(16) . . . . ?
C7 O1 P1 N1 -52.11(17) . . . . ?
C7 O1 P1 S1 173.34(14) . . . . ?
C1 N1 P1 O2 175.22(16) . . . . ?
C1 N1 P1 O1 -73.87(18) . . . . ?
C1 N1 P1 S1 52.68(19) . . . . ?
C12A C7A P1A C1A 170.16(15) . . . . ?
C8A C7A P1A C1A -17.48(17) . . . . ?
C12A C7A P1A C13A 66.88(17) . . . . ?
C8A C7A P1A C13A -120.75(15) . . . . ?
C12A C7A P1A Cu1 -58.33(16) . . . . ?
C8A C7A P1A Cu1 114.04(14) . . . . ?
C2A C1A P1A C7A 116.65(18) . . . . ?
C6A C1A P1A C7A -63.78(16) . . . . ?
C2A C1A P1A C13A -134.89(18) . . . . ?
C6A C1A P1A C13A 44.67(17) . . . . ?
C2A C1A P1A Cu1 -12.04(19) . . . . ?
C6A C1A P1A Cu1 167.53(13) . . . . ?
C14A C13A P1A C7A -3.9(2) . . . . ?
C18A C13A P1A C7A 175.50(14) . . . . ?
C14A C13A P1A C1A -109.65(19) . . . . ?
C18A C13A P1A C1A 69.75(15) . . . . ?
C14A C13A P1A Cu1 122.70(17) . . . . ?
C18A C13A P1A Cu1 -57.90(15) . . . . ?
C18B C13B P1B C1B 109.66(16) . . . . ?
C14B C13B P1B C1B -72.48(15) . . . . ?
C18B C13B P1B C7B 5.67(17) . . . . ?
C14B C13B P1B C7B -176.47(14) . . . . ?
C18B C13B P1B Cu1 -125.48(14) . . . . ?
C14B C13B P1B Cu1 52.38(15) . . . . ?
C2B C1B P1B C13B 174.28(19) . . . . ?
C6B C1B P1B C13B -10.0(2) . . . . ?
C2B C1B P1B C7B -79.3(2) . . . . ?
C6B C1B P1B C7B 96.37(19) . . . . ?
C2B C1B P1B Cu1 50.7(2) . . . . ?
C6B C1B P1B Cu1 -133.56(17) . . . . ?
C8B C7B P1B C13B -108.64(15) . . . . ?
C12B C7B P1B C13B 69.74(17) . . . . ?
C8B C7B P1B C1B 145.51(16) . . . . ?
C12B C7B P1B C1B -36.11(18) . . . . ?
C8B C7B P1B Cu1 18.45(17) . . . . ?
C12B C7B P1B Cu1 -163.17(14) . . . . ?
O2 P1 S1 Cu1 -161.99(6) . . . . ?
O1 P1 S1 Cu1 83.86(5) . . . . ?
N1 P1 S1 Cu1 -45.45(7) . . . . ?
N1 C1 S2 Cu1 -34.44(18) . . . . ?
N2 C1 S2 Cu1 147.88(12) . . . . ?
C7A P1A Cu1 S2 178.91(6) . . . . ?
C1A P1A Cu1 S2 -58.40(7) . . . . ?
C13A P1A Cu1 S2 57.45(7) . . . . ?
C7A P1A Cu1 P1B 59.61(7) . . . . ?
C1A P1A Cu1 P1B -177.70(6) . . . . ?
C13A P1A Cu1 P1B -61.84(7) . . . . ?
C7A P1A Cu1 S1 -59.62(7) . . . . ?
C1A P1A Cu1 S1 63.07(7) . . . . ?
C13A P1A Cu1 S1 178.93(7) . . . . ?
C1 S2 Cu1 P1A 150.67(6) . . . . ?
C1 S2 Cu1 P1B -89.06(6) . . . . ?
C1 S2 Cu1 S1 22.28(7) . . . . ?
C13B P1B Cu1 P1A 37.07(6) . . . . ?
C1B P1B Cu1 P1A 154.86(8) . . . . ?
C7B P1B Cu1 P1A -85.35(7) . . . . ?
C13B P1B Cu1 S2 -80.58(6) . . . . ?
C1B P1B Cu1 S2 37.21(8) . . . . ?
C7B P1B Cu1 S2 157.01(6) . . . . ?
C13B P1B Cu1 S1 165.28(6) . . . . ?
C1B P1B Cu1 S1 -76.93(8) . . . . ?
C7B P1B Cu1 S1 42.87(7) . . . . ?
P1 S1 Cu1 P1A -111.79(3) . . . . ?
P1 S1 Cu1 S2 9.35(3) . . . . ?
P1 S1 Cu1 P1B 124.99(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.043

# Attachment 'Complex4_Revised.cif'

data_safin11
_database_code_depnum_ccdc_archive 'CCDC 712924'
# start Validation Reply Form
_vrf_PLAT220_safin11             
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.37 Ratio
RESPONSE: One of the methyl groups of a terminal isopropyl groups shows
increased thermal motion or slight disorder.
;
_vrf_PLAT222_safin11             
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.10 Ratio
RESPONSE: One of the methyl groups of a terminal isopropyl groups shows
increased thermal motion or slight disorder.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H50 Cu N2 O2 P3 S2'
_chemical_formula_weight         871.44

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'
Cu Cu 0.3201 1.2651 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C c'

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'

_cell_length_a                   12.7328(8)
_cell_length_b                   21.3708(12)
_cell_length_c                   16.9009(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.617(5)
_cell_angle_gamma                90.00
_cell_volume                     4429.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15832
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.7

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16080
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.39
_reflns_number_total             7765
_reflns_number_gt                7329
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_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)+(0.0585P)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     SHELXL
_refine_ls_extinction_coef       0.00208(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_number_reflns         7765
_refine_ls_number_parameters     499
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.49870(2) 0.497283(13) 0.536221(18) 0.02412(9) Uani 1 1 d . . .
S1 S 0.56955(6) 0.43435(3) 0.65302(4) 0.03124(15) Uani 1 1 d . . .
S2 S 0.54018(6) 0.44902(3) 0.42661(4) 0.03415(16) Uani 1 1 d . . .
P1 P 0.62869(6) 0.36447(3) 0.60073(5) 0.03396(17) Uani 1 1 d . . .
P2 P 0.31638(5) 0.50481(3) 0.52080(4) 0.02403(14) Uani 1 1 d . . .
P3 P 0.60357(5) 0.58849(3) 0.55609(4) 0.02445(14) Uani 1 1 d . . .
N1 N 0.6958(2) 0.38059(11) 0.53557(14) 0.0341(5) Uani 1 1 d . . .
N2 N 0.7443(2) 0.42221(13) 0.42671(15) 0.0401(6) Uani 1 1 d . . .
O1 O 0.5439(2) 0.31052(11) 0.5685(3) 0.0828(11) Uani 1 1 d . . .
O2 O 0.71098(19) 0.32389(10) 0.66920(15) 0.0472(5) Uani 1 1 d . . .
C1 C 0.6678(2) 0.41527(13) 0.46803(16) 0.0322(6) Uani 1 1 d . . .
C2 C 0.4296(3) 0.31286(14) 0.5424(2) 0.0407(7) Uani 1 1 d . . .
H2 H 0.4051 0.3575 0.5373 0.049 Uiso 1 1 calc R . .
C3 C 0.3957(5) 0.2819(2) 0.4589(3) 0.0822(15) Uani 1 1 d . . .
H3A H 0.4283 0.3044 0.4209 0.099 Uiso 1 1 calc R . .
H3B H 0.3161 0.2829 0.4381 0.099 Uiso 1 1 calc R . .
H3C H 0.4209 0.2384 0.4637 0.099 Uiso 1 1 calc R . .
C4 C 0.3833(5) 0.2803(3) 0.6028(3) 0.0864(16) Uani 1 1 d . . .
H4A H 0.4083 0.3011 0.6563 0.104 Uiso 1 1 calc R . .
H4B H 0.4075 0.2366 0.6079 0.104 Uiso 1 1 calc R . .
H4C H 0.3035 0.2818 0.5841 0.104 Uiso 1 1 calc R . .
C5 C 0.8158(3) 0.34930(18) 0.7136(2) 0.0537(8) Uani 1 1 d . . .
H5 H 0.8226 0.3923 0.6922 0.064 Uiso 1 1 calc R . .
C6 C 0.9026(4) 0.3097(3) 0.6969(4) 0.0984(18) Uani 1 1 d . . .
H6A H 0.8953 0.3090 0.6377 0.118 Uiso 1 1 calc R . .
H6B H 0.8961 0.2671 0.7163 0.118 Uiso 1 1 calc R . .
H6C H 0.9741 0.3269 0.7256 0.118 Uiso 1 1 calc R . .
C7 C 0.8205(6) 0.3543(6) 0.8024(3) 0.165(5) Uani 1 1 d . . .
H7A H 0.7601 0.3805 0.8088 0.199 Uiso 1 1 calc R . .
H7B H 0.8899 0.3733 0.8321 0.199 Uiso 1 1 calc R . .
H7C H 0.8145 0.3125 0.8245 0.199 Uiso 1 1 calc R . .
C8 C 0.7314(3) 0.46259(17) 0.3558(2) 0.0486(8) Uani 1 1 d . . .
H8A H 0.7337 0.4373 0.3079 0.073 Uiso 1 1 calc R . .
H8B H 0.7905 0.4934 0.3667 0.073 Uiso 1 1 calc R . .
H8C H 0.6611 0.4843 0.3448 0.073 Uiso 1 1 calc R . .
C9 C 0.8483(3) 0.38928(18) 0.4538(2) 0.0491(8) Uani 1 1 d . . .
H9A H 0.8972 0.4124 0.4990 0.074 Uiso 1 1 calc R . .
H9B H 0.8814 0.3861 0.4079 0.074 Uiso 1 1 calc R . .
H9C H 0.8360 0.3472 0.4726 0.074 Uiso 1 1 calc R . .
C11 C 0.2686(2) 0.46540(12) 0.60128(16) 0.0284(5) Uani 1 1 d . . .
C12 C 0.3213(2) 0.47863(14) 0.68324(16) 0.0338(6) Uani 1 1 d . . .
H12 H 0.3787 0.5085 0.6958 0.041 Uiso 1 1 calc R . .
C13 C 0.2910(3) 0.44886(16) 0.74645(17) 0.0440(7) Uani 1 1 d . . .
H13 H 0.3263 0.4593 0.8019 0.053 Uiso 1 1 calc R . .
C14 C 0.2101(3) 0.40421(17) 0.7296(2) 0.0518(8) Uani 1 1 d . . .
H14 H 0.1896 0.3839 0.7732 0.062 Uiso 1 1 calc R . .
C15 C 0.1586(3) 0.38908(18) 0.6482(2) 0.0514(8) Uani 1 1 d . . .
H15 H 0.1041 0.3575 0.6361 0.062 Uiso 1 1 calc R . .
C16 C 0.1869(3) 0.42030(15) 0.58441(18) 0.0396(7) Uani 1 1 d . . .
H16 H 0.1501 0.4107 0.5290 0.047 Uiso 1 1 calc R . .
C21 C 0.2213(2) 0.47484(13) 0.42681(15) 0.0297(5) Uani 1 1 d . . .
C22 C 0.2542(3) 0.42527(13) 0.38587(17) 0.0360(6) Uani 1 1 d . . .
H22 H 0.3267 0.4099 0.4046 0.043 Uiso 1 1 calc R . .
C23 C 0.1819(3) 0.39767(16) 0.31734(18) 0.0493(8) Uani 1 1 d . . .
H23 H 0.2051 0.3634 0.2905 0.059 Uiso 1 1 calc R . .
C24 C 0.0774(3) 0.42027(18) 0.28900(19) 0.0517(9) Uani 1 1 d . . .
H24 H 0.0280 0.4012 0.2430 0.062 Uiso 1 1 calc R . .
C25 C 0.0442(3) 0.47132(19) 0.32798(19) 0.0511(8) Uani 1 1 d . . .
H25 H -0.0272 0.4879 0.3073 0.061 Uiso 1 1 calc R . .
C26 C 0.1151(3) 0.49777(15) 0.39667(19) 0.0419(7) Uani 1 1 d . . .
H26 H 0.0914 0.5318 0.4236 0.050 Uiso 1 1 calc R . .
C31 C 0.2724(2) 0.58609(12) 0.52244(15) 0.0259(5) Uani 1 1 d . . .
C32 C 0.2227(2) 0.61194(13) 0.57899(17) 0.0328(6) Uani 1 1 d . . .
H32 H 0.2057 0.5863 0.6198 0.039 Uiso 1 1 calc R . .
C33 C 0.1980(3) 0.67572(14) 0.5753(2) 0.0442(7) Uani 1 1 d . . .
H33 H 0.1635 0.6932 0.6136 0.053 Uiso 1 1 calc R . .
C34 C 0.2228(3) 0.71353(14) 0.5174(2) 0.0464(7) Uani 1 1 d . . .
H34 H 0.2053 0.7568 0.5156 0.056 Uiso 1 1 calc R . .
C35 C 0.2736(3) 0.68848(14) 0.46117(19) 0.0421(7) Uani 1 1 d . . .
H35 H 0.2913 0.7146 0.4211 0.050 Uiso 1 1 calc R . .
C36 C 0.2982(3) 0.62507(13) 0.46394(17) 0.0356(6) Uani 1 1 d . . .
H36 H 0.3330 0.6080 0.4256 0.043 Uiso 1 1 calc R . .
C41 C 0.6166(2) 0.63182(12) 0.65140(15) 0.0282(5) Uani 1 1 d . . .
C42 C 0.7076(3) 0.66727(14) 0.69029(17) 0.0388(6) Uani 1 1 d . . .
H42 H 0.7681 0.6694 0.6675 0.047 Uiso 1 1 calc R . .
C43 C 0.7104(3) 0.69967(17) 0.76262(19) 0.0475(8) Uani 1 1 d . . .
H43 H 0.7723 0.7243 0.7881 0.057 Uiso 1 1 calc R . .
C44 C 0.6244(3) 0.69627(16) 0.79738(18) 0.0455(7) Uani 1 1 d . . .
H44 H 0.6273 0.7180 0.8470 0.055 Uiso 1 1 calc R . .
C45 C 0.5334(3) 0.66086(15) 0.75951(17) 0.0413(7) Uani 1 1 d . . .
H45 H 0.4739 0.6585 0.7832 0.050 Uiso 1 1 calc R . .
C46 C 0.5289(2) 0.62889(14) 0.68722(17) 0.0344(6) Uani 1 1 d . . .
H46 H 0.4661 0.6049 0.6617 0.041 Uiso 1 1 calc R . .
C51 C 0.5703(2) 0.64942(12) 0.47729(15) 0.0288(5) Uani 1 1 d . . .
C52 C 0.5680(3) 0.71318(13) 0.49370(18) 0.0363(6) Uani 1 1 d . . .
H52 H 0.5817 0.7271 0.5489 0.044 Uiso 1 1 calc R . .
C53 C 0.5459(3) 0.75665(14) 0.4301(2) 0.0469(7) Uani 1 1 d . . .
H53 H 0.5453 0.8000 0.4422 0.056 Uiso 1 1 calc R . .
C54 C 0.5249(3) 0.73734(16) 0.3495(2) 0.0518(8) Uani 1 1 d . . .
H54 H 0.5104 0.7672 0.3063 0.062 Uiso 1 1 calc R . .
C55 C 0.5252(3) 0.67384(17) 0.33185(19) 0.0535(9) Uani 1 1 d . . .
H55 H 0.5104 0.6602 0.2765 0.064 Uiso 1 1 calc R . .
C56 C 0.5469(3) 0.63062(15) 0.39488(17) 0.0399(7) Uani 1 1 d . . .
H56 H 0.5460 0.5873 0.3822 0.048 Uiso 1 1 calc R . .
C61 C 0.7461(2) 0.57217(12) 0.55990(15) 0.0279(5) Uani 1 1 d . . .
C62 C 0.7976(2) 0.52262(14) 0.61026(17) 0.0344(6) Uani 1 1 d . . .
H62 H 0.7588 0.4999 0.6417 0.041 Uiso 1 1 calc R . .
C63 C 0.9041(3) 0.50676(14) 0.6144(2) 0.0409(7) Uani 1 1 d . . .
H63 H 0.9378 0.4730 0.6484 0.049 Uiso 1 1 calc R . .
C64 C 0.9622(3) 0.53952(15) 0.5695(2) 0.0429(7) Uani 1 1 d . . .
H64 H 1.0353 0.5282 0.5725 0.051 Uiso 1 1 calc R . .
C65 C 0.9133(3) 0.58868(16) 0.5206(2) 0.0473(8) Uani 1 1 d . . .
H65 H 0.9530 0.6114 0.4899 0.057 Uiso 1 1 calc R . .
C66 C 0.8062(2) 0.60511(14) 0.51584(18) 0.0380(6) Uani 1 1 d . . .
H66 H 0.7735 0.6392 0.4821 0.046 Uiso 1 1 calc R . .


_geom_special_details            
;
Two restraints were needed to fix the origin in this space group.

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 P2 2.2709(7) . ?
Cu1 S2 2.3026(7) . ?
Cu1 P3 2.3352(7) . ?
Cu1 S1 2.3581(7) . ?
S1 P1 1.9841(9) . ?
S2 C1 1.743(3) . ?
P1 O1 1.573(3) . ?
P1 O2 1.593(2) . ?
P1 N1 1.603(2) . ?
P2 C31 1.828(3) . ?
P2 C21 1.834(3) . ?
P2 C11 1.837(3) . ?
P3 C41 1.827(3) . ?
P3 C51 1.829(3) . ?
P3 C61 1.833(3) . ?
N1 C1 1.327(4) . ?
N2 C1 1.351(4) . ?
N2 C8 1.450(4) . ?
N2 C9 1.459(4) . ?
O1 C2 1.404(4) . ?
O2 C5 1.449(5) . ?
C2 C4 1.482(5) . ?
C2 C3 1.512(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.479(6) . ?
C5 C7 1.489(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.390(4) . ?
C11 C12 1.396(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C26 1.399(4) . ?
C22 C23 1.401(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.407(4) . ?
C42 C43 1.397(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.392(4) . ?
C51 C56 1.402(4) . ?
C52 C53 1.392(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.393(4) . ?
C61 C62 1.405(4) . ?
C62 C63 1.381(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

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
P2 Cu1 S2 112.84(3) . . ?
P2 Cu1 P3 118.99(3) . . ?
S2 Cu1 P3 104.09(3) . . ?
P2 Cu1 S1 106.58(3) . . ?
S2 Cu1 S1 107.40(3) . . ?
P3 Cu1 S1 106.29(3) . . ?
P1 S1 Cu1 99.32(3) . . ?
C1 S2 Cu1 104.67(9) . . ?
O1 P1 O2 96.22(16) . . ?
O1 P1 N1 111.26(17) . . ?
O2 P1 N1 104.37(12) . . ?
O1 P1 S1 113.50(10) . . ?
O2 P1 S1 109.91(10) . . ?
N1 P1 S1 118.74(9) . . ?
C31 P2 C21 102.22(12) . . ?
C31 P2 C11 105.12(11) . . ?
C21 P2 C11 102.03(12) . . ?
C31 P2 Cu1 111.91(9) . . ?
C21 P2 Cu1 119.38(9) . . ?
C11 P2 Cu1 114.50(9) . . ?
C41 P3 C51 103.26(12) . . ?
C41 P3 C61 102.23(12) . . ?
C51 P3 C61 101.19(12) . . ?
C41 P3 Cu1 117.55(9) . . ?
C51 P3 Cu1 118.57(9) . . ?
C61 P3 Cu1 111.65(9) . . ?
C1 N1 P1 129.9(2) . . ?
C1 N2 C8 123.7(3) . . ?
C1 N2 C9 120.3(3) . . ?
C8 N2 C9 116.0(3) . . ?
C2 O1 P1 129.8(2) . . ?
C5 O2 P1 120.42(19) . . ?
N1 C1 N2 116.3(3) . . ?
N1 C1 S2 125.6(2) . . ?
N2 C1 S2 118.1(2) . . ?
O1 C2 C4 109.7(4) . . ?
O1 C2 C3 106.8(3) . . ?
C4 C2 C3 111.8(3) . . ?
O1 C2 H2 109.5 . . ?
C4 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 108.6(3) . . ?
O2 C5 C7 109.3(4) . . ?
C6 C5 C7 113.9(5) . . ?
O2 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C7 C5 H5 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 118.5(3) . . ?
C16 C11 P2 123.0(2) . . ?
C12 C11 P2 118.4(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C21 C26 118.5(3) . . ?
C22 C21 P2 118.7(2) . . ?
C26 C21 P2 122.7(2) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 P2 125.7(2) . . ?
C36 C31 P2 115.13(19) . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C41 C46 118.5(2) . . ?
C42 C41 P3 123.9(2) . . ?
C46 C41 P3 117.6(2) . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C52 C51 C56 117.9(2) . . ?
C52 C51 P3 124.4(2) . . ?
C56 C51 P3 117.7(2) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 121.3(3) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C66 C61 C62 118.1(3) . . ?
C66 C61 P3 124.5(2) . . ?
C62 C61 P3 117.4(2) . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.7(3) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 119.6(3) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.8(3) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?

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
P2 Cu1 S1 P1 118.74(3) . . . . ?
S2 Cu1 S1 P1 -2.45(4) . . . . ?
P3 Cu1 S1 P1 -113.39(4) . . . . ?
P2 Cu1 S2 C1 -152.50(10) . . . . ?
P3 Cu1 S2 C1 77.11(10) . . . . ?
S1 Cu1 S2 C1 -35.33(11) . . . . ?
Cu1 S1 P1 O1 -89.45(17) . . . . ?
Cu1 S1 P1 O2 164.10(9) . . . . ?
Cu1 S1 P1 N1 44.13(11) . . . . ?
S2 Cu1 P2 C31 -120.24(9) . . . . ?
P3 Cu1 P2 C31 2.13(9) . . . . ?
S1 Cu1 P2 C31 122.11(9) . . . . ?
S2 Cu1 P2 C21 -1.01(11) . . . . ?
P3 Cu1 P2 C21 121.37(10) . . . . ?
S1 Cu1 P2 C21 -118.66(10) . . . . ?
S2 Cu1 P2 C11 120.28(10) . . . . ?
P3 Cu1 P2 C11 -117.35(10) . . . . ?
S1 Cu1 P2 C11 2.63(10) . . . . ?
P2 Cu1 P3 C41 66.29(10) . . . . ?
S2 Cu1 P3 C41 -167.07(10) . . . . ?
S1 Cu1 P3 C41 -53.83(10) . . . . ?
P2 Cu1 P3 C51 -59.06(10) . . . . ?
S2 Cu1 P3 C51 67.57(10) . . . . ?
S1 Cu1 P3 C51 -179.19(10) . . . . ?
P2 Cu1 P3 C61 -176.05(9) . . . . ?
S2 Cu1 P3 C61 -49.42(9) . . . . ?
S1 Cu1 P3 C61 63.82(9) . . . . ?
O1 P1 N1 C1 80.2(3) . . . . ?
O2 P1 N1 C1 -177.1(3) . . . . ?
S1 P1 N1 C1 -54.3(3) . . . . ?
O2 P1 O1 C2 142.0(4) . . . . ?
N1 P1 O1 C2 -109.9(4) . . . . ?
S1 P1 O1 C2 27.1(5) . . . . ?
O1 P1 O2 C5 172.3(3) . . . . ?
N1 P1 O2 C5 58.4(3) . . . . ?
S1 P1 O2 C5 -69.9(2) . . . . ?
P1 N1 C1 N2 177.6(2) . . . . ?
P1 N1 C1 S2 -5.5(4) . . . . ?
C8 N2 C1 N1 -174.6(3) . . . . ?
C9 N2 C1 N1 3.9(4) . . . . ?
C8 N2 C1 S2 8.2(4) . . . . ?
C9 N2 C1 S2 -173.3(2) . . . . ?
Cu1 S2 C1 N1 48.4(3) . . . . ?
Cu1 S2 C1 N2 -134.8(2) . . . . ?
P1 O1 C2 C4 -110.4(4) . . . . ?
P1 O1 C2 C3 128.3(4) . . . . ?
P1 O2 C5 C6 -118.6(4) . . . . ?
P1 O2 C5 C7 116.7(5) . . . . ?
C31 P2 C11 C16 112.1(3) . . . . ?
C21 P2 C11 C16 5.8(3) . . . . ?
Cu1 P2 C11 C16 -124.7(2) . . . . ?
C31 P2 C11 C12 -71.9(2) . . . . ?
C21 P2 C11 C12 -178.2(2) . . . . ?
Cu1 P2 C11 C12 51.4(2) . . . . ?
C16 C11 C12 C13 -1.8(4) . . . . ?
P2 C11 C12 C13 -178.0(2) . . . . ?
C11 C12 C13 C14 1.8(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C12 C11 C16 C15 0.0(5) . . . . ?
P2 C11 C16 C15 176.0(3) . . . . ?
C14 C15 C16 C11 1.8(5) . . . . ?
C31 P2 C21 C22 153.1(2) . . . . ?
C11 P2 C21 C22 -98.3(2) . . . . ?
Cu1 P2 C21 C22 29.1(2) . . . . ?
C31 P2 C21 C26 -30.0(3) . . . . ?
C11 P2 C21 C26 78.6(3) . . . . ?
Cu1 P2 C21 C26 -154.1(2) . . . . ?
C26 C21 C22 C23 -1.7(4) . . . . ?
P2 C21 C22 C23 175.2(2) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 -2.2(5) . . . . ?
C24 C25 C26 C21 1.5(5) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
P2 C21 C26 C25 -176.4(2) . . . . ?
C21 P2 C31 C32 111.6(3) . . . . ?
C11 P2 C31 C32 5.4(3) . . . . ?
Cu1 P2 C31 C32 -119.4(2) . . . . ?
C21 P2 C31 C36 -72.3(2) . . . . ?
C11 P2 C31 C36 -178.5(2) . . . . ?
Cu1 P2 C31 C36 56.6(2) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
P2 C31 C32 C33 176.9(2) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C32 C31 C36 C35 -0.8(4) . . . . ?
P2 C31 C36 C35 -177.1(3) . . . . ?
C51 P3 C41 C42 -77.7(3) . . . . ?
C61 P3 C41 C42 27.0(3) . . . . ?
Cu1 P3 C41 C42 149.6(2) . . . . ?
C51 P3 C41 C46 102.3(2) . . . . ?
C61 P3 C41 C46 -152.9(2) . . . . ?
Cu1 P3 C41 C46 -30.3(2) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
P3 C41 C42 C43 179.2(2) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C42 C43 C44 C45 -0.8(5) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C44 C45 C46 C41 0.2(5) . . . . ?
C42 C41 C46 C45 0.2(4) . . . . ?
P3 C41 C46 C45 -179.8(2) . . . . ?
C41 P3 C51 C52 5.4(3) . . . . ?
C61 P3 C51 C52 -100.2(3) . . . . ?
Cu1 P3 C51 C52 137.4(2) . . . . ?
C41 P3 C51 C56 -175.5(2) . . . . ?
C61 P3 C51 C56 79.0(2) . . . . ?
Cu1 P3 C51 C56 -43.5(3) . . . . ?
C56 C51 C52 C53 -1.6(5) . . . . ?
P3 C51 C52 C53 177.5(2) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C52 C53 C54 C55 0.5(6) . . . . ?
C53 C54 C55 C56 -0.4(6) . . . . ?
C54 C55 C56 C51 -0.8(6) . . . . ?
C52 C51 C56 C55 1.7(5) . . . . ?
P3 C51 C56 C55 -177.5(3) . . . . ?
C41 P3 C61 C66 -101.7(2) . . . . ?
C51 P3 C61 C66 4.7(3) . . . . ?
Cu1 P3 C61 C66 131.8(2) . . . . ?
C41 P3 C61 C62 79.0(2) . . . . ?
C51 P3 C61 C62 -174.7(2) . . . . ?
Cu1 P3 C61 C62 -47.6(2) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
P3 C61 C62 C63 178.4(2) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C65 0.3(5) . . . . ?
C63 C64 C65 C66 -0.4(5) . . . . ?
C64 C65 C66 C61 -0.4(5) . . . . ?
C62 C61 C66 C65 1.1(4) . . . . ?
P3 C61 C66 C65 -178.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.045


# Attachment 'Complex2_Revised.cif'

data_sad
_database_code_depnum_ccdc_archive 'CCDC 717086'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H52 Cu N2 O2 P3 S2'
_chemical_formula_weight         885.47

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'
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'
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   P21/n

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

_cell_length_a                   12.8828(15)
_cell_length_b                   21.032(2)
_cell_length_c                   17.227(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.286(3)
_cell_angle_gamma                90.00
_cell_volume                     4405.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1
_cell_measurement_theta_max      22.5

_exptl_crystal_description       'transparent prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_process_details   
;
Corrections were done with the SADABS program, utilizing the none merged
raw data obtained from the integration process. Integration and final cell
refinement were done with SAINT.

SADABS reports ratio of Tmin/Tmax = 0.920691

;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean 80
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35270
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7763
_reflns_number_gt                5860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_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)+(0.0610P)²+10.1777P] 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         7763
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.50667(4) 0.17096(2) 0.74019(3) 0.02160(15) Uani 1 1 d . . .
S1 S 0.52112(10) 0.11090(6) 0.85509(7) 0.0352(3) Uani 1 1 d . . .
S2 S 0.42713(10) 0.10440(6) 0.62592(7) 0.0342(3) Uani 1 1 d . . .
P1 P 0.38481(10) 0.03298(6) 0.68359(7) 0.0291(3) Uani 1 1 d . . .
P2 P 0.67940(8) 0.19231(5) 0.73431(7) 0.0214(2) Uani 1 1 d . . .
P3 P 0.41952(8) 0.26335(5) 0.75051(7) 0.0231(2) Uani 1 1 d . . .
O1 O 0.3516(3) -0.02804(15) 0.62732(19) 0.0371(8) Uani 1 1 d . . .
O2 O 0.2754(3) 0.05505(15) 0.6996(2) 0.0355(8) Uani 1 1 d . . .
N1 N 0.4711(3) 0.00438(17) 0.7673(2) 0.0294(9) Uani 1 1 d . . .
N2 N 0.5900(4) -0.0039(2) 0.8944(2) 0.0420(10) Uani 1 1 d . . .
H2 H 0.6280 0.0166 0.9393 0.050 Uiso 1 1 calc R . .
C1 C 0.5219(4) 0.0314(2) 0.8305(3) 0.0385(12) Uani 1 1 d . . .
C2 C 0.6040(4) -0.0714(2) 0.8938(3) 0.0438(13) Uani 1 1 d . . .
H2A H 0.5921 -0.0844 0.8356 0.053 Uiso 1 1 calc R . .
C3 C 0.7220(5) -0.0870(3) 0.9433(4) 0.0672(18) Uani 1 1 d . . .
H3A H 0.7716 -0.0620 0.9226 0.101 Uiso 1 1 calc R . .
H3B H 0.7354 -0.1324 0.9381 0.101 Uiso 1 1 calc R . .
H3C H 0.7355 -0.0766 1.0012 0.101 Uiso 1 1 calc R . .
C4 C 0.5235(5) -0.1078(3) 0.9227(4) 0.0553(15) Uani 1 1 d . . .
H4A H 0.5389 -0.1001 0.9816 0.083 Uiso 1 1 calc R . .
H4B H 0.5304 -0.1534 0.9134 0.083 Uiso 1 1 calc R . .
H4C H 0.4486 -0.0938 0.8921 0.083 Uiso 1 1 calc R . .
C5 C 0.2905(4) -0.0256(2) 0.5394(3) 0.0396(12) Uani 1 1 d . . .
H5 H 0.2716 0.0196 0.5226 0.048 Uiso 1 1 calc R . .
C6 C 0.3593(5) -0.0519(3) 0.4934(4) 0.0646(17) Uani 1 1 d . . .
H6A H 0.4253 -0.0256 0.5034 0.097 Uiso 1 1 calc R . .
H6B H 0.3173 -0.0520 0.4344 0.097 Uiso 1 1 calc R . .
H6C H 0.3808 -0.0955 0.5117 0.097 Uiso 1 1 calc R . .
C7 C 0.1864(5) -0.0628(3) 0.5260(4) 0.0529(15) Uani 1 1 d . . .
H7A H 0.2047 -0.1058 0.5481 0.079 Uiso 1 1 calc R . .
H7B H 0.1456 -0.0652 0.4669 0.079 Uiso 1 1 calc R . .
H7C H 0.1412 -0.0415 0.5541 0.079 Uiso 1 1 calc R . .
C8 C 0.2123(5) 0.0140(3) 0.7360(4) 0.0512(15) Uani 1 1 d . . .
H8 H 0.2281 -0.0314 0.7266 0.061 Uiso 1 1 calc R . .
C9 C 0.0949(5) 0.0271(3) 0.6915(4) 0.0662(18) Uani 1 1 d . . .
H9A H 0.0790 0.0718 0.6991 0.099 Uiso 1 1 calc R . .
H9B H 0.0492 -0.0002 0.7131 0.099 Uiso 1 1 calc R . .
H9C H 0.0788 0.0184 0.6328 0.099 Uiso 1 1 calc R . .
C10 C 0.2488(5) 0.0263(3) 0.8270(4) 0.0659(18) Uani 1 1 d . . .
H10A H 0.3290 0.0230 0.8500 0.099 Uiso 1 1 calc R . .
H10B H 0.2153 -0.0052 0.8534 0.099 Uiso 1 1 calc R . .
H10C H 0.2258 0.0690 0.8370 0.099 Uiso 1 1 calc R . .
C11 C 0.6937(3) 0.20876(19) 0.6341(3) 0.0239(9) Uani 1 1 d . . .
C12 C 0.7952(4) 0.2070(2) 0.6214(3) 0.0304(10) Uani 1 1 d . . .
H12 H 0.8589 0.1941 0.6649 0.036 Uiso 1 1 calc R . .
C13 C 0.8042(4) 0.2236(2) 0.5465(3) 0.0342(11) Uani 1 1 d . . .
H13 H 0.8739 0.2221 0.5388 0.041 Uiso 1 1 calc R . .
C14 C 0.7126(4) 0.2425(2) 0.4827(3) 0.0372(11) Uani 1 1 d . . .
H14 H 0.7192 0.2548 0.4315 0.045 Uiso 1 1 calc R . .
C15 C 0.6108(4) 0.2434(2) 0.4939(3) 0.0372(11) Uani 1 1 d . . .
H15 H 0.5473 0.2558 0.4499 0.045 Uiso 1 1 calc R . .
C16 C 0.6014(4) 0.2261(2) 0.5688(3) 0.0294(10) Uani 1 1 d . . .
H16 H 0.5312 0.2262 0.5757 0.035 Uiso 1 1 calc R . .
C17 C 0.7795(3) 0.1280(2) 0.7733(3) 0.0250(9) Uani 1 1 d . . .
C18 C 0.8892(4) 0.1386(2) 0.8189(3) 0.0307(10) Uani 1 1 d . . .
H18 H 0.9147 0.1808 0.8326 0.037 Uiso 1 1 calc R . .
C19 C 0.9615(4) 0.0884(2) 0.8447(3) 0.0394(12) Uani 1 1 d . . .
H19 H 1.0362 0.0963 0.8760 0.047 Uiso 1 1 calc R . .
C20 C 0.9257(4) 0.0274(3) 0.8254(3) 0.0464(13) Uani 1 1 d . . .
H20 H 0.9759 -0.0070 0.8428 0.056 Uiso 1 1 calc R . .
C21 C 0.8169(4) 0.0156(2) 0.7806(4) 0.0495(14) Uani 1 1 d . . .
H21 H 0.7921 -0.0269 0.7675 0.059 Uiso 1 1 calc R . .
C22 C 0.7434(4) 0.0660(2) 0.7545(3) 0.0371(11) Uani 1 1 d . . .
H22 H 0.6685 0.0579 0.7238 0.045 Uiso 1 1 calc R . .
C23 C 0.7508(3) 0.25967(19) 0.7971(2) 0.0215(9) Uani 1 1 d . . .
C24 C 0.7611(3) 0.2572(2) 0.8807(3) 0.0278(10) Uani 1 1 d . . .
H24 H 0.7311 0.2223 0.9011 0.033 Uiso 1 1 calc R . .
C25 C 0.8143(4) 0.3050(2) 0.9333(3) 0.0322(10) Uani 1 1 d . . .
H25 H 0.8217 0.3027 0.9899 0.039 Uiso 1 1 calc R . .
C26 C 0.8574(4) 0.3565(2) 0.9038(3) 0.0359(11) Uani 1 1 d . . .
H26 H 0.8943 0.3893 0.9403 0.043 Uiso 1 1 calc R . .
C27 C 0.8464(4) 0.3599(2) 0.8216(3) 0.0325(10) Uani 1 1 d . . .
H27 H 0.8757 0.3953 0.8014 0.039 Uiso 1 1 calc R . .
C28 C 0.7926(3) 0.3116(2) 0.7681(3) 0.0250(9) Uani 1 1 d . . .
H28 H 0.7845 0.3144 0.7114 0.030 Uiso 1 1 calc R . .
C29 C 0.3990(3) 0.31841(19) 0.6643(3) 0.0255(9) Uani 1 1 d . . .
C30 C 0.2940(4) 0.3319(2) 0.6098(3) 0.0352(11) Uani 1 1 d . . .
H30 H 0.2312 0.3159 0.6206 0.042 Uiso 1 1 calc R . .
C31 C 0.2807(4) 0.3682(2) 0.5404(3) 0.0443(13) Uani 1 1 d . . .
H31 H 0.2087 0.3773 0.5043 0.053 Uiso 1 1 calc R . .
C32 C 0.3702(5) 0.3913(2) 0.5230(3) 0.0423(12) Uani 1 1 d . . .
H32 H 0.3604 0.4162 0.4751 0.051 Uiso 1 1 calc R . .
C33 C 0.4736(4) 0.3781(2) 0.5752(3) 0.0397(12) Uani 1 1 d . . .
H33 H 0.5358 0.3938 0.5632 0.048 Uiso 1 1 calc R . .
C34 C 0.4885(4) 0.3422(2) 0.6453(3) 0.0337(11) Uani 1 1 d . . .
H34 H 0.5610 0.3336 0.6811 0.040 Uiso 1 1 calc R . .
C35 C 0.4944(3) 0.3080(2) 0.8434(3) 0.0258(9) Uani 1 1 d . . .
C36 C 0.5319(4) 0.3696(2) 0.8449(3) 0.0380(12) Uani 1 1 d . . .
H36 H 0.5198 0.3919 0.7947 0.046 Uiso 1 1 calc R . .
C37 C 0.5871(4) 0.3990(2) 0.9191(3) 0.0448(13) Uani 1 1 d . . .
H37 H 0.6124 0.4415 0.9194 0.054 Uiso 1 1 calc R . .
C38 C 0.6057(4) 0.3675(3) 0.9922(3) 0.0434(13) Uani 1 1 d . . .
H38 H 0.6435 0.3880 1.0427 0.052 Uiso 1 1 calc R . .
C39 C 0.5690(4) 0.3056(3) 0.9920(3) 0.0391(12) Uani 1 1 d . . .
H39 H 0.5815 0.2836 1.0424 0.047 Uiso 1 1 calc R . .
C40 C 0.5140(4) 0.2758(2) 0.9179(3) 0.0316(10) Uani 1 1 d . . .
H40 H 0.4896 0.2331 0.9178 0.038 Uiso 1 1 calc R . .
C41 C 0.2821(3) 0.26303(19) 0.7598(2) 0.0231(9) Uani 1 1 d . . .
C42 C 0.2169(4) 0.2092(2) 0.7395(3) 0.0329(11) Uani 1 1 d . . .
H42 H 0.2453 0.1710 0.7250 0.040 Uiso 1 1 calc R . .
C43 C 0.1092(4) 0.2115(2) 0.7404(3) 0.0429(13) Uani 1 1 d . . .
H43 H 0.0642 0.1747 0.7264 0.051 Uiso 1 1 calc R . .
C44 C 0.0674(4) 0.2666(2) 0.7614(3) 0.0356(11) Uani 1 1 d . . .
H44 H -0.0062 0.2676 0.7615 0.043 Uiso 1 1 calc R . .
C45 C 0.1321(3) 0.3207(2) 0.7823(3) 0.0306(10) Uani 1 1 d . . .
H45 H 0.1030 0.3589 0.7963 0.037 Uiso 1 1 calc R . .
C46 C 0.2388(4) 0.3184(2) 0.7825(3) 0.0281(10) Uani 1 1 d . . .
H46 H 0.2840 0.3550 0.7982 0.034 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
Cu1 P3 2.2804(12) . ?
Cu1 S1 2.3032(13) . ?
Cu1 P2 2.3048(12) . ?
Cu1 S2 2.3562(12) . ?
S1 C1 1.727(5) . ?
S2 P1 1.9743(16) . ?
P1 O1 1.580(3) . ?
P1 O2 1.592(3) . ?
P1 N1 1.618(3) . ?
P2 C11 1.829(4) . ?
P2 C23 1.835(4) . ?
P2 C17 1.837(4) . ?
P3 C41 1.830(4) . ?
P3 C35 1.831(4) . ?
P3 C29 1.832(4) . ?
O1 C5 1.459(5) . ?
O2 C8 1.462(6) . ?
N1 C1 1.211(6) . ?
N2 C1 1.377(6) . ?
N2 C2 1.432(6) . ?
C2 C4 1.501(8) . ?
C2 C3 1.513(8) . ?
C5 C6 1.478(8) . ?
C5 C7 1.502(7) . ?
C8 C9 1.478(8) . ?
C8 C10 1.503(8) . ?
C11 C16 1.389(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.379(7) . ?
C14 C15 1.387(7) . ?
C15 C16 1.385(6) . ?
C17 C22 1.386(6) . ?
C17 C18 1.390(6) . ?
C18 C19 1.380(6) . ?
C19 C20 1.367(7) . ?
C20 C21 1.382(8) . ?
C21 C22 1.393(7) . ?
C23 C28 1.382(6) . ?
C23 C24 1.403(6) . ?
C24 C25 1.374(6) . ?
C25 C26 1.387(7) . ?
C26 C27 1.378(7) . ?
C27 C28 1.393(6) . ?
C29 C34 1.392(6) . ?
C29 C30 1.397(6) . ?
C30 C31 1.381(7) . ?
C31 C32 1.371(7) . ?
C32 C33 1.368(7) . ?
C33 C34 1.383(7) . ?
C35 C36 1.380(6) . ?
C35 C40 1.398(6) . ?
C36 C37 1.388(7) . ?
C37 C38 1.372(8) . ?
C38 C39 1.384(7) . ?
C39 C40 1.388(6) . ?
C41 C42 1.383(6) . ?
C41 C46 1.401(6) . ?
C42 C43 1.393(6) . ?
C43 C44 1.375(7) . ?
C44 C45 1.385(6) . ?
C45 C46 1.375(6) . ?

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
P3 Cu1 S1 107.60(5) . . ?
P3 Cu1 P2 110.17(4) . . ?
S1 Cu1 P2 109.84(5) . . ?
P3 Cu1 S2 118.81(5) . . ?
S1 Cu1 S2 106.35(5) . . ?
P2 Cu1 S2 103.82(4) . . ?
C1 S1 Cu1 109.02(17) . . ?
P1 S2 Cu1 98.50(6) . . ?
O1 P1 O2 105.51(18) . . ?
O1 P1 N1 102.22(19) . . ?
O2 P1 N1 109.95(19) . . ?
O1 P1 S2 111.90(14) . . ?
O2 P1 S2 105.83(13) . . ?
N1 P1 S2 120.57(14) . . ?
C11 P2 C23 102.90(19) . . ?
C11 P2 C17 101.93(19) . . ?
C23 P2 C17 101.47(19) . . ?
C11 P2 Cu1 118.56(14) . . ?
C23 P2 Cu1 115.33(13) . . ?
C17 P2 Cu1 114.33(14) . . ?
C41 P3 C35 99.81(19) . . ?
C41 P3 C29 100.88(19) . . ?
C35 P3 C29 106.1(2) . . ?
C41 P3 Cu1 121.29(14) . . ?
C35 P3 Cu1 111.98(14) . . ?
C29 P3 Cu1 114.73(14) . . ?
C5 O1 P1 123.5(3) . . ?
C8 O2 P1 123.5(3) . . ?
C1 N1 P1 129.5(4) . . ?
C1 N2 C2 125.3(4) . . ?
N1 C1 N2 118.6(4) . . ?
N1 C1 S1 129.0(4) . . ?
N2 C1 S1 112.3(4) . . ?
N2 C2 C4 113.6(5) . . ?
N2 C2 C3 108.4(5) . . ?
C4 C2 C3 112.2(5) . . ?
O1 C5 C6 109.3(4) . . ?
O1 C5 C7 106.9(4) . . ?
C6 C5 C7 112.7(4) . . ?
O2 C8 C9 106.6(5) . . ?
O2 C8 C10 108.6(4) . . ?
C9 C8 C10 115.0(5) . . ?
C16 C11 C12 118.5(4) . . ?
C16 C11 P2 119.2(3) . . ?
C12 C11 P2 122.3(3) . . ?
C13 C12 C11 120.8(4) . . ?
C14 C13 C12 120.3(4) . . ?
C13 C14 C15 119.5(4) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C11 120.5(4) . . ?
C22 C17 C18 118.9(4) . . ?
C22 C17 P2 117.8(3) . . ?
C18 C17 P2 123.3(3) . . ?
C19 C18 C17 120.8(5) . . ?
C20 C19 C18 120.1(5) . . ?
C19 C20 C21 120.2(5) . . ?
C20 C21 C22 120.0(5) . . ?
C17 C22 C21 120.0(5) . . ?
C28 C23 C24 118.9(4) . . ?
C28 C23 P2 125.2(3) . . ?
C24 C23 P2 115.8(3) . . ?
C25 C24 C23 120.5(4) . . ?
C24 C25 C26 120.2(4) . . ?
C27 C26 C25 120.0(4) . . ?
C26 C27 C28 120.0(4) . . ?
C23 C28 C27 120.4(4) . . ?
C34 C29 C30 117.5(4) . . ?
C34 C29 P3 120.6(3) . . ?
C30 C29 P3 121.4(3) . . ?
C31 C30 C29 120.7(5) . . ?
C32 C31 C30 120.8(5) . . ?
C33 C32 C31 119.4(5) . . ?
C32 C33 C34 120.6(5) . . ?
C33 C34 C29 121.0(5) . . ?
C36 C35 C40 118.8(4) . . ?
C36 C35 P3 125.2(4) . . ?
C40 C35 P3 115.9(3) . . ?
C35 C36 C37 120.3(5) . . ?
C38 C37 C36 120.7(5) . . ?
C37 C38 C39 119.8(5) . . ?
C38 C39 C40 119.8(5) . . ?
C39 C40 C35 120.5(5) . . ?
C42 C41 C46 119.1(4) . . ?
C42 C41 P3 120.3(3) . . ?
C46 C41 P3 120.5(3) . . ?
C41 C42 C43 119.4(4) . . ?
C44 C43 C42 120.7(4) . . ?
C43 C44 C45 120.4(4) . . ?
C46 C45 C44 119.1(4) . . ?
C45 C46 C41 121.2(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.997
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.085

# Attachment 'Complex1.cif'

data_safin21
_database_code_depnum_ccdc_archive 'CCDC 730348'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 Cu N2 O2 P3 S2'
_chemical_formula_weight         857.41

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'
Cu Cu 0.3201 1.2651 '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'
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'

_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                   10.7497(7)
_cell_length_b                   12.5836(8)
_cell_length_c                   16.4356(11)
_cell_angle_alpha                83.842(5)
_cell_angle_beta                 83.922(5)
_cell_angle_gamma                78.782(5)
_cell_volume                     2159.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21189
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      25.9

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21993
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         25.63
_reflns_number_total             8049
_reflns_number_gt                6350
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_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)+(0.0613P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8049
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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 0.69289(3) 0.40886(2) 0.277281(18) 0.01783(9) Uani 1 1 d . . .
P1 P 0.66425(6) 0.67645(5) 0.22787(4) 0.01862(14) Uani 1 1 d . . .
P2 P 0.87985(6) 0.32928(5) 0.33219(4) 0.01820(14) Uani 1 1 d . . .
P3 P 0.59936(6) 0.30251(5) 0.20901(4) 0.01790(14) Uani 1 1 d . . .
S1 S 0.76712(6) 0.54340(5) 0.18547(4) 0.02224(15) Uani 1 1 d . . .
S2 S 0.53327(6) 0.49714(5) 0.36528(4) 0.02129(14) Uani 1 1 d . . .
N1 N 0.63242(19) 0.68365(15) 0.32503(13) 0.0208(4) Uani 1 1 d . . .
N2 N 0.5749(2) 0.63971(17) 0.45893(14) 0.0256(5) Uani 1 1 d . . .
H2 H 0.549(3) 0.594(2) 0.4959(19) 0.032(8) Uiso 1 1 d . . .
O1 O 0.54136(16) 0.71049(14) 0.17993(12) 0.0270(4) Uani 1 1 d . . .
O2 O 0.73389(16) 0.77624(13) 0.20076(11) 0.0220(4) Uani 1 1 d . . .
C1 C 0.5849(2) 0.61526(18) 0.38109(15) 0.0190(5) Uani 1 1 d . . .
C2 C 0.6138(3) 0.7353(2) 0.48351(18) 0.0349(7) Uani 1 1 d . . .
H2A H 0.7065 0.7279 0.4735 0.052 Uiso 1 1 calc R . .
H2B H 0.5885 0.7418 0.5421 0.052 Uiso 1 1 calc R . .
H2C H 0.5727 0.8004 0.4515 0.052 Uiso 1 1 calc R . .
C11 C 0.4502(3) 0.8092(2) 0.1956(2) 0.0386(7) Uani 1 1 d . . .
H11 H 0.4693 0.8382 0.2463 0.046 Uiso 1 1 calc R . .
C12 C 0.4636(4) 0.8916(3) 0.1226(3) 0.0655(12) Uani 1 1 d . . .
H12A H 0.5488 0.9097 0.1181 0.098 Uiso 1 1 calc R . .
H12B H 0.3994 0.9575 0.1301 0.098 Uiso 1 1 calc R . .
H12C H 0.4512 0.8608 0.0724 0.098 Uiso 1 1 calc R . .
C13 C 0.3206(3) 0.7773(3) 0.2092(3) 0.0659(12) Uani 1 1 d . . .
H13A H 0.3177 0.7255 0.2581 0.099 Uiso 1 1 calc R . .
H13B H 0.3049 0.7435 0.1612 0.099 Uiso 1 1 calc R . .
H13C H 0.2551 0.8422 0.2172 0.099 Uiso 1 1 calc R . .
C21 C 0.8505(2) 0.7783(2) 0.23781(18) 0.0280(6) Uani 1 1 d . . .
H21 H 0.8698 0.7125 0.2774 0.034 Uiso 1 1 calc R . .
C22 C 0.9561(3) 0.7754(3) 0.1697(2) 0.0536(10) Uani 1 1 d . . .
H22A H 0.9655 0.7081 0.1428 0.080 Uiso 1 1 calc R . .
H22B H 1.0359 0.7781 0.1925 0.080 Uiso 1 1 calc R . .
H22C H 0.9356 0.8381 0.1294 0.080 Uiso 1 1 calc R . .
C23 C 0.8289(3) 0.8788(2) 0.2835(2) 0.0428(8) Uani 1 1 d . . .
H23A H 0.7595 0.8756 0.3269 0.064 Uiso 1 1 calc R . .
H23B H 0.8063 0.9434 0.2452 0.064 Uiso 1 1 calc R . .
H23C H 0.9069 0.8829 0.3080 0.064 Uiso 1 1 calc R . .
C31 C 0.9805(2) 0.41978(19) 0.35853(15) 0.0206(5) Uani 1 1 d . . .
C32 C 1.1130(3) 0.3921(2) 0.35671(19) 0.0336(7) Uani 1 1 d . . .
H32 H 1.1555 0.3236 0.3397 0.040 Uiso 1 1 calc R . .
C33 C 1.1823(3) 0.4635(3) 0.3794(2) 0.0423(8) Uani 1 1 d . . .
H33 H 1.2724 0.4440 0.3778 0.051 Uiso 1 1 calc R . .
C34 C 1.1219(3) 0.5633(3) 0.4045(2) 0.0430(8) Uani 1 1 d . . .
H34 H 1.1701 0.6131 0.4189 0.052 Uiso 1 1 calc R . .
C35 C 0.9917(3) 0.5900(2) 0.4083(2) 0.0399(8) Uani 1 1 d . . .
H35 H 0.9494 0.6575 0.4274 0.048 Uiso 1 1 calc R . .
C36 C 0.9218(3) 0.5193(2) 0.38464(17) 0.0277(6) Uani 1 1 d . . .
H36 H 0.8317 0.5396 0.3863 0.033 Uiso 1 1 calc R . .
C41 C 0.9849(2) 0.24385(19) 0.26094(16) 0.0215(5) Uani 1 1 d . . .
C42 C 0.9851(2) 0.1330(2) 0.26198(18) 0.0273(6) Uani 1 1 d . . .
H42 H 0.9351 0.0984 0.3040 0.033 Uiso 1 1 calc R . .
C43 C 1.0578(3) 0.0728(2) 0.2022(2) 0.0349(7) Uani 1 1 d . . .
H43 H 1.0568 -0.0027 0.2037 0.042 Uiso 1 1 calc R . .
C44 C 1.1310(3) 0.1204(2) 0.1410(2) 0.0387(7) Uani 1 1 d . . .
H44 H 1.1818 0.0777 0.1011 0.046 Uiso 1 1 calc R . .
C45 C 1.1306(3) 0.2311(2) 0.13760(19) 0.0358(7) Uani 1 1 d . . .
H45 H 1.1802 0.2649 0.0949 0.043 Uiso 1 1 calc R . .
C46 C 1.0574(2) 0.2920(2) 0.19669(17) 0.0285(6) Uani 1 1 d . . .
H46 H 1.0563 0.3680 0.1936 0.034 Uiso 1 1 calc R . .
C51 C 0.8716(2) 0.24219(19) 0.42843(16) 0.0234(5) Uani 1 1 d . . .
C52 C 0.7552(3) 0.2501(2) 0.47470(17) 0.0279(6) Uani 1 1 d . . .
H52 H 0.6818 0.2946 0.4535 0.033 Uiso 1 1 calc R . .
C53 C 0.7448(3) 0.1938(2) 0.55190(19) 0.0371(7) Uani 1 1 d . . .
H53 H 0.6648 0.2006 0.5835 0.045 Uiso 1 1 calc R . .
C54 C 0.8499(4) 0.1286(2) 0.5824(2) 0.0444(8) Uani 1 1 d . . .
H54 H 0.8428 0.0897 0.6350 0.053 Uiso 1 1 calc R . .
C55 C 0.9664(3) 0.1192(2) 0.5367(2) 0.0414(8) Uani 1 1 d . . .
H55 H 1.0390 0.0731 0.5578 0.050 Uiso 1 1 calc R . .
C56 C 0.9782(3) 0.1765(2) 0.46046(18) 0.0316(6) Uani 1 1 d . . .
H56 H 1.0590 0.1710 0.4299 0.038 Uiso 1 1 calc R . .
C61 C 0.4737(2) 0.37430(19) 0.14566(16) 0.0228(5) Uani 1 1 d . . .
C62 C 0.4670(3) 0.3524(3) 0.06558(18) 0.0378(7) Uani 1 1 d . . .
H62 H 0.5311 0.2996 0.0408 0.045 Uiso 1 1 calc R . .
C63 C 0.3670(3) 0.4075(3) 0.0213(2) 0.0489(9) Uani 1 1 d . . .
H63 H 0.3628 0.3924 -0.0337 0.059 Uiso 1 1 calc R . .
C64 C 0.2743(3) 0.4839(3) 0.0573(2) 0.0476(9) Uani 1 1 d . . .
H64 H 0.2057 0.5210 0.0271 0.057 Uiso 1 1 calc R . .
C65 C 0.2799(3) 0.5068(2) 0.1362(2) 0.0488(9) Uani 1 1 d . . .
H65 H 0.2150 0.5592 0.1607 0.059 Uiso 1 1 calc R . .
C66 C 0.3810(3) 0.4535(2) 0.1806(2) 0.0368(7) Uani 1 1 d . . .
H66 H 0.3865 0.4712 0.2346 0.044 Uiso 1 1 calc R . .
C71 C 0.5225(2) 0.20275(18) 0.27413(15) 0.0192(5) Uani 1 1 d . . .
C72 C 0.4000(2) 0.1864(2) 0.26687(18) 0.0291(6) Uani 1 1 d . . .
H72 H 0.3508 0.2295 0.2264 0.035 Uiso 1 1 calc R . .
C73 C 0.3490(3) 0.1079(2) 0.3180(2) 0.0381(7) Uani 1 1 d . . .
H73 H 0.2650 0.0980 0.3127 0.046 Uiso 1 1 calc R . .
C74 C 0.4198(3) 0.0439(2) 0.37671(19) 0.0359(7) Uani 1 1 d . . .
H74 H 0.3847 -0.0097 0.4120 0.043 Uiso 1 1 calc R . .
C75 C 0.5422(3) 0.0587(2) 0.38360(18) 0.0326(7) Uani 1 1 d . . .
H75 H 0.5919 0.0140 0.4231 0.039 Uiso 1 1 calc R . .
C76 C 0.5928(2) 0.1374(2) 0.33392(16) 0.0246(6) Uani 1 1 d . . .
H76 H 0.6764 0.1476 0.3402 0.030 Uiso 1 1 calc R . .
C81 C 0.7021(2) 0.21815(19) 0.13587(16) 0.0218(5) Uani 1 1 d . . .
C82 C 0.6853(3) 0.1145(2) 0.12237(18) 0.0305(6) Uani 1 1 d . . .
H82 H 0.6221 0.0820 0.1551 0.037 Uiso 1 1 calc R . .
C83 C 0.7610(3) 0.0590(2) 0.0610(2) 0.0376(7) Uani 1 1 d . . .
H83 H 0.7496 -0.0116 0.0520 0.045 Uiso 1 1 calc R . .
C84 C 0.8524(3) 0.1056(2) 0.01319(19) 0.0364(7) Uani 1 1 d . . .
H84 H 0.9026 0.0679 -0.0296 0.044 Uiso 1 1 calc R . .
C85 C 0.8708(3) 0.2071(2) 0.02751(19) 0.0371(7) Uani 1 1 d . . .
H85 H 0.9346 0.2391 -0.0051 0.044 Uiso 1 1 calc R . .
C86 C 0.7971(3) 0.2622(2) 0.08892(17) 0.0285(6) Uani 1 1 d . . .
H86 H 0.8117 0.3315 0.0991 0.034 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
Cu1 P3 2.2684(7) . ?
Cu1 P2 2.2942(7) . ?
Cu1 S2 2.3125(7) . ?
Cu1 S1 2.3458(7) . ?
P1 O1 1.5739(17) . ?
P1 O2 1.5846(17) . ?
P1 N1 1.606(2) . ?
P1 S1 1.9694(9) . ?
P2 C41 1.822(3) . ?
P2 C31 1.828(3) . ?
P2 C51 1.830(3) . ?
P3 C81 1.824(3) . ?
P3 C71 1.826(2) . ?
P3 C61 1.829(2) . ?
S2 C1 1.737(3) . ?
N1 C1 1.324(3) . ?
N2 C1 1.336(3) . ?
N2 C2 1.456(3) . ?
N2 H2 0.85(3) . ?
O1 C11 1.453(3) . ?
O2 C21 1.457(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.513(5) . ?
C11 C13 1.512(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C23 1.506(4) . ?
C21 C22 1.505(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C36 1.379(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.377(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.393(3) . ?
C41 C46 1.401(4) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.385(4) . ?
C51 C56 1.393(3) . ?
C52 C53 1.390(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.385(4) . ?
C61 C66 1.389(4) . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.368(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.391(3) . ?
C71 C76 1.398(3) . ?
C72 C73 1.384(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.373(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.381(4) . ?
C81 C82 1.395(4) . ?
C82 C83 1.386(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.377(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?

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
P3 Cu1 P2 117.02(2) . . ?
P3 Cu1 S2 106.01(3) . . ?
P2 Cu1 S2 116.79(3) . . ?
P3 Cu1 S1 110.17(3) . . ?
P2 Cu1 S1 99.26(3) . . ?
S2 Cu1 S1 106.98(2) . . ?
O1 P1 O2 101.26(10) . . ?
O1 P1 N1 112.04(11) . . ?
O2 P1 N1 102.96(10) . . ?
O1 P1 S1 108.66(8) . . ?
O2 P1 S1 109.84(7) . . ?
N1 P1 S1 120.25(8) . . ?
C41 P2 C31 103.21(11) . . ?
C41 P2 C51 104.62(11) . . ?
C31 P2 C51 100.17(11) . . ?
C41 P2 Cu1 111.45(8) . . ?
C31 P2 Cu1 117.24(8) . . ?
C51 P2 Cu1 118.26(8) . . ?
C81 P3 C71 102.06(11) . . ?
C81 P3 C61 101.66(12) . . ?
C71 P3 C61 103.25(11) . . ?
C81 P3 Cu1 116.96(9) . . ?
C71 P3 Cu1 115.03(8) . . ?
C61 P3 Cu1 115.78(8) . . ?
P1 S1 Cu1 101.07(3) . . ?
C1 S2 Cu1 104.38(8) . . ?
C1 N1 P1 129.72(18) . . ?
C1 N2 C2 123.4(2) . . ?
C1 N2 H2 117(2) . . ?
C2 N2 H2 119(2) . . ?
C11 O1 P1 120.92(18) . . ?
C21 O2 P1 117.91(15) . . ?
N1 C1 N2 116.5(2) . . ?
N1 C1 S2 127.5(2) . . ?
N2 C1 S2 115.97(19) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C11 C12 107.8(3) . . ?
O1 C11 C13 106.4(3) . . ?
C12 C11 C13 113.7(3) . . ?
O1 C11 H11 109.6 . . ?
C12 C11 H11 109.6 . . ?
C13 C11 H11 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C21 C23 107.9(2) . . ?
O2 C21 C22 107.4(3) . . ?
C23 C21 C22 113.6(3) . . ?
O2 C21 H21 109.3 . . ?
C23 C21 H21 109.3 . . ?
C22 C21 H21 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C31 C32 118.3(2) . . ?
C36 C31 P2 117.98(19) . . ?
C32 C31 P2 123.7(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.0(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 C46 117.9(2) . . ?
C42 C41 P2 122.2(2) . . ?
C46 C41 P2 119.54(19) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C52 C51 C56 118.9(2) . . ?
C52 C51 P2 117.76(19) . . ?
C56 C51 P2 123.1(2) . . ?
C51 C52 C53 120.7(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 C66 119.3(2) . . ?
C62 C61 P3 122.9(2) . . ?
C66 C61 P3 117.8(2) . . ?
C61 C62 C63 120.3(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.6(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 119.9(3) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C72 C71 C76 118.3(2) . . ?
C72 C71 P3 124.20(19) . . ?
C76 C71 P3 117.53(19) . . ?
C73 C72 C71 120.7(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 119.3(3) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C76 C75 C74 120.7(3) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C71 120.7(2) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C86 C81 C82 118.9(2) . . ?
C86 C81 P3 117.70(19) . . ?
C82 C81 P3 123.3(2) . . ?
C83 C82 C81 119.8(3) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 119.8(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C86 C85 C84 120.1(3) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 120.9(3) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?

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
P3 Cu1 P2 C41 42.93(9) . . . . ?
S2 Cu1 P2 C41 170.10(9) . . . . ?
S1 Cu1 P2 C41 -75.45(9) . . . . ?
P3 Cu1 P2 C31 161.52(9) . . . . ?
S2 Cu1 P2 C31 -71.31(10) . . . . ?
S1 Cu1 P2 C31 43.14(10) . . . . ?
P3 Cu1 P2 C51 -78.34(10) . . . . ?
S2 Cu1 P2 C51 48.83(10) . . . . ?
S1 Cu1 P2 C51 163.28(10) . . . . ?
P2 Cu1 P3 C81 -46.06(9) . . . . ?
S2 Cu1 P3 C81 -178.33(9) . . . . ?
S1 Cu1 P3 C81 66.26(9) . . . . ?
P2 Cu1 P3 C71 73.68(8) . . . . ?
S2 Cu1 P3 C71 -58.59(8) . . . . ?
S1 Cu1 P3 C71 -174.00(8) . . . . ?
P2 Cu1 P3 C61 -165.89(10) . . . . ?
S2 Cu1 P3 C61 61.84(10) . . . . ?
S1 Cu1 P3 C61 -53.57(10) . . . . ?
O1 P1 S1 Cu1 -93.29(8) . . . . ?
O2 P1 S1 Cu1 156.78(7) . . . . ?
N1 P1 S1 Cu1 37.67(10) . . . . ?
P3 Cu1 S1 P1 117.48(3) . . . . ?
P2 Cu1 S1 P1 -119.13(3) . . . . ?
S2 Cu1 S1 P1 2.69(4) . . . . ?
P3 Cu1 S2 C1 -154.55(8) . . . . ?
P2 Cu1 S2 C1 73.05(9) . . . . ?
S1 Cu1 S2 C1 -36.98(9) . . . . ?
O1 P1 N1 C1 78.8(2) . . . . ?
O2 P1 N1 C1 -173.1(2) . . . . ?
S1 P1 N1 C1 -50.6(2) . . . . ?
O2 P1 O1 C11 -61.5(2) . . . . ?
N1 P1 O1 C11 47.7(2) . . . . ?
S1 P1 O1 C11 -177.08(19) . . . . ?
O1 P1 O2 C21 175.85(18) . . . . ?
N1 P1 O2 C21 59.84(19) . . . . ?
S1 P1 O2 C21 -69.41(18) . . . . ?
P1 N1 C1 N2 176.44(18) . . . . ?
P1 N1 C1 S2 -3.8(3) . . . . ?
C2 N2 C1 N1 -0.4(4) . . . . ?
C2 N2 C1 S2 179.8(2) . . . . ?
Cu1 S2 C1 N1 46.3(2) . . . . ?
Cu1 S2 C1 N2 -133.91(17) . . . . ?
P1 O1 C11 C12 107.5(3) . . . . ?
P1 O1 C11 C13 -130.2(3) . . . . ?
P1 O2 C21 C23 -119.0(2) . . . . ?
P1 O2 C21 C22 118.1(2) . . . . ?
C41 P2 C31 C36 155.3(2) . . . . ?
C51 P2 C31 C36 -96.9(2) . . . . ?
Cu1 P2 C31 C36 32.4(2) . . . . ?
C41 P2 C31 C32 -27.2(3) . . . . ?
C51 P2 C31 C32 80.6(2) . . . . ?
Cu1 P2 C31 C32 -150.2(2) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
P2 C31 C32 C33 -178.3(2) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C33 C34 C35 C36 -2.3(5) . . . . ?
C32 C31 C36 C35 0.0(4) . . . . ?
P2 C31 C36 C35 177.6(2) . . . . ?
C34 C35 C36 C31 1.5(5) . . . . ?
C31 P2 C41 C42 140.7(2) . . . . ?
C51 P2 C41 C42 36.3(2) . . . . ?
Cu1 P2 C41 C42 -92.7(2) . . . . ?
C31 P2 C41 C46 -47.0(2) . . . . ?
C51 P2 C41 C46 -151.4(2) . . . . ?
Cu1 P2 C41 C46 79.7(2) . . . . ?
C46 C41 C42 C43 1.6(4) . . . . ?
P2 C41 C42 C43 174.1(2) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C44 C45 C46 C41 1.0(4) . . . . ?
C42 C41 C46 C45 -2.2(4) . . . . ?
P2 C41 C46 C45 -174.9(2) . . . . ?
C41 P2 C51 C52 -141.2(2) . . . . ?
C31 P2 C51 C52 112.1(2) . . . . ?
Cu1 P2 C51 C52 -16.5(2) . . . . ?
C41 P2 C51 C56 44.8(3) . . . . ?
C31 P2 C51 C56 -61.8(2) . . . . ?
Cu1 P2 C51 C56 169.5(2) . . . . ?
C56 C51 C52 C53 0.2(4) . . . . ?
P2 C51 C52 C53 -174.1(2) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C54 C55 C56 C51 -1.5(5) . . . . ?
C52 C51 C56 C55 1.0(4) . . . . ?
P2 C51 C56 C55 174.9(2) . . . . ?
C81 P3 C61 C62 5.1(3) . . . . ?
C71 P3 C61 C62 -100.5(3) . . . . ?
Cu1 P3 C61 C62 132.9(2) . . . . ?
C81 P3 C61 C66 -175.4(2) . . . . ?
C71 P3 C61 C66 79.1(2) . . . . ?
Cu1 P3 C61 C66 -47.6(2) . . . . ?
C66 C61 C62 C63 -1.4(5) . . . . ?
P3 C61 C62 C63 178.1(2) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C62 C63 C64 C65 0.5(5) . . . . ?
C63 C64 C65 C66 0.6(5) . . . . ?
C62 C61 C66 C65 2.6(5) . . . . ?
P3 C61 C66 C65 -177.0(2) . . . . ?
C64 C65 C66 C61 -2.2(5) . . . . ?
C81 P3 C71 C72 -100.5(2) . . . . ?
C61 P3 C71 C72 4.7(3) . . . . ?
Cu1 P3 C71 C72 131.8(2) . . . . ?
C81 P3 C71 C76 78.2(2) . . . . ?
C61 P3 C71 C76 -176.6(2) . . . . ?
Cu1 P3 C71 C76 -49.5(2) . . . . ?
C76 C71 C72 C73 0.5(4) . . . . ?
P3 C71 C72 C73 179.1(2) . . . . ?
C71 C72 C73 C74 -0.5(5) . . . . ?
C72 C73 C74 C75 -0.3(5) . . . . ?
C73 C74 C75 C76 1.2(5) . . . . ?
C74 C75 C76 C71 -1.3(4) . . . . ?
C72 C71 C76 C75 0.5(4) . . . . ?
P3 C71 C76 C75 -178.3(2) . . . . ?
C71 P3 C81 C86 -165.0(2) . . . . ?
C61 P3 C81 C86 88.5(2) . . . . ?
Cu1 P3 C81 C86 -38.6(2) . . . . ?
C71 P3 C81 C82 18.3(2) . . . . ?
C61 P3 C81 C82 -88.1(2) . . . . ?
Cu1 P3 C81 C82 144.8(2) . . . . ?
C86 C81 C82 C83 -1.8(4) . . . . ?
P3 C81 C82 C83 174.8(2) . . . . ?
C81 C82 C83 C84 -0.2(5) . . . . ?
C82 C83 C84 C85 1.5(5) . . . . ?
C83 C84 C85 C86 -0.7(5) . . . . ?
C84 C85 C86 C81 -1.3(5) . . . . ?
C82 C81 C86 C85 2.6(4) . . . . ?
P3 C81 C86 C85 -174.2(2) . . . . ?

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 H2 S2 0.85(3) 2.59(3) 3.415(2) 163(3) 2_666

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.073

# Attachment 'Complex5.cif'

data_safin28
_database_code_depnum_ccdc_archive 'CCDC 730349'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H54 Cu N2 O2 P3 S2'
_chemical_formula_sum            'C51 H54 Cu N2 O2 P3 S2'
_chemical_formula_weight         947.53

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'
Cu Cu 0.3201 1.2651 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4650(5)
_cell_length_b                   14.3083(7)
_cell_length_c                   17.0891(8)
_cell_angle_alpha                109.818(4)
_cell_angle_beta                 90.221(4)
_cell_angle_gamma                112.994(4)
_cell_volume                     2397.54(22)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    31117
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      25.9

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32277
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         25.59
_reflns_number_total             8952
_reflns_number_gt                7644
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_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)+(0.0492P)²+0.0262P] 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         8952
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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 0.448763(19) 0.676012(16) 0.752892(12) 0.01851(6) Uani 1 1 d . . .
S1 S 0.58015(4) 0.86650(3) 0.81129(3) 0.02194(10) Uani 1 1 d . . .
S2 S 0.51738(5) 0.59686(4) 0.63262(3) 0.02763(11) Uani 1 1 d . . .
P1 P 0.71031(4) 0.87676(3) 0.73546(3) 0.01870(10) Uani 1 1 d . . .
P2 P 0.46772(4) 0.60364(4) 0.84995(3) 0.01850(10) Uani 1 1 d . . .
P3 P 0.25875(4) 0.68910(4) 0.72872(3) 0.01933(10) Uani 1 1 d . . .
O1 O 0.77583(12) 0.99933(10) 0.73907(8) 0.0234(3) Uani 1 1 d . . .
O2 O 0.82943(12) 0.86343(10) 0.76916(8) 0.0248(3) Uani 1 1 d . . .
N1 N 0.67321(14) 0.80255(12) 0.63779(9) 0.0217(3) Uani 1 1 d . . .
N2 N 0.61747(15) 0.66035(13) 0.51300(9) 0.0238(3) Uani 1 1 d . . .
H2 H 0.573(2) 0.593(2) 0.4830(15) 0.033(6) Uiso 1 1 d . . .
C1 C 0.60993(16) 0.69685(14) 0.59623(10) 0.0201(3) Uani 1 1 d . . .
C2 C 0.70279(19) 1.03984(16) 0.70014(12) 0.0300(4) Uani 1 1 d . . .
H2A H 0.6101 0.9879 0.6865 0.036 Uiso 1 1 calc R . .
C3 C 0.7527(4) 1.0477(2) 0.62058(16) 0.0685(9) Uani 1 1 d . . .
H3A H 0.7396 0.9749 0.5815 0.103 Uiso 1 1 calc R . .
H3B H 0.8445 1.0960 0.6337 0.103 Uiso 1 1 calc R . .
H3C H 0.7066 1.0775 0.5946 0.103 Uiso 1 1 calc R . .
C4 C 0.7185(3) 1.1490(2) 0.76250(16) 0.0509(6) Uani 1 1 d . . .
H4A H 0.6843 1.1402 0.8132 0.076 Uiso 1 1 calc R . .
H4B H 0.6718 1.1792 0.7374 0.076 Uiso 1 1 calc R . .
H4C H 0.8098 1.1990 0.7775 0.076 Uiso 1 1 calc R . .
C5 C 0.90197(17) 0.93274(16) 0.85391(12) 0.0272(4) Uani 1 1 d . . .
H5 H 0.8500 0.9682 0.8886 0.033 Uiso 1 1 calc R . .
C6 C 0.9240(3) 0.8593(2) 0.89155(16) 0.0501(6) Uani 1 1 d . . .
H6A H 0.8412 0.8049 0.8946 0.075 Uiso 1 1 calc R . .
H6B H 0.9734 0.9029 0.9483 0.075 Uiso 1 1 calc R . .
H6C H 0.9718 0.8221 0.8563 0.075 Uiso 1 1 calc R . .
C7 C 1.0245(2) 1.01965(19) 0.84681(15) 0.0439(5) Uani 1 1 d . . .
H7A H 1.0039 1.0651 0.8222 0.066 Uiso 1 1 calc R . .
H7B H 1.0738 0.9850 0.8107 0.066 Uiso 1 1 calc R . .
H7C H 1.0754 1.0654 0.9029 0.066 Uiso 1 1 calc R . .
C11 C 0.69510(17) 0.72907(14) 0.47214(11) 0.0230(4) Uani 1 1 d . . .
C12 C 0.82852(19) 0.77386(17) 0.49277(12) 0.0319(4) Uani 1 1 d . . .
C13 C 0.9019(2) 0.84382(18) 0.45424(14) 0.0404(5) Uani 1 1 d . . .
H13 H 0.9926 0.8778 0.4692 0.049 Uiso 1 1 calc R . .
C14 C 0.8454(2) 0.86443(18) 0.39524(15) 0.0442(6) Uani 1 1 d . . .
H14 H 0.8970 0.9124 0.3696 0.053 Uiso 1 1 calc R . .
C15 C 0.7141(3) 0.81601(18) 0.37276(13) 0.0418(5) Uani 1 1 d . . .
H15 H 0.6762 0.8291 0.3304 0.050 Uiso 1 1 calc R . .
C16 C 0.6352(2) 0.74738(16) 0.41168(11) 0.0289(4) Uani 1 1 d . . .
C17 C 0.8924(2) 0.7482(3) 0.55410(16) 0.0521(6) Uani 1 1 d . . .
H17A H 0.9801 0.7604 0.5435 0.078 Uiso 1 1 calc R . .
H17B H 0.8441 0.6716 0.5474 0.078 Uiso 1 1 calc R . .
H17C H 0.8949 0.7957 0.6116 0.078 Uiso 1 1 calc R . .
C18 C 0.4919(2) 0.6955(2) 0.38852(14) 0.0440(5) Uani 1 1 d . . .
H18A H 0.4628 0.6173 0.3555 0.066 Uiso 1 1 calc R . .
H18B H 0.4665 0.7300 0.3550 0.066 Uiso 1 1 calc R . .
H18C H 0.4528 0.7053 0.4399 0.066 Uiso 1 1 calc R . .
C21 C 0.57805(16) 0.53721(15) 0.83270(11) 0.0222(4) Uani 1 1 d . . .
C22 C 0.56033(19) 0.44723(16) 0.85392(12) 0.0292(4) Uani 1 1 d . . .
H22 H 0.4865 0.4162 0.8773 0.035 Uiso 1 1 calc R . .
C23 C 0.6496(2) 0.40287(18) 0.84121(13) 0.0356(5) Uani 1 1 d . . .
H23 H 0.6359 0.3406 0.8547 0.043 Uiso 1 1 calc R . .
C24 C 0.7585(2) 0.44871(19) 0.80899(14) 0.0394(5) Uani 1 1 d . . .
H24 H 0.8202 0.4187 0.8010 0.047 Uiso 1 1 calc R . .
C25 C 0.77749(19) 0.53818(19) 0.78850(14) 0.0391(5) Uani 1 1 d . . .
H25 H 0.8530 0.5702 0.7669 0.047 Uiso 1 1 calc R . .
C26 C 0.68738(17) 0.58190(16) 0.79908(12) 0.0294(4) Uani 1 1 d . . .
H26 H 0.7002 0.6424 0.7834 0.035 Uiso 1 1 calc R . .
C31 C 0.52849(16) 0.70475(14) 0.95713(11) 0.0208(3) Uani 1 1 d . . .
C32 C 0.47762(17) 0.78229(15) 0.98471(11) 0.0253(4) Uani 1 1 d . . .
H32 H 0.4184 0.7838 0.9466 0.030 Uiso 1 1 calc R . .
C33 C 0.51215(19) 0.85713(16) 1.06681(12) 0.0295(4) Uani 1 1 d . . .
H33 H 0.4756 0.9086 1.0850 0.035 Uiso 1 1 calc R . .
C34 C 0.5999(2) 0.85682(16) 1.12229(12) 0.0345(5) Uani 1 1 d . . .
H34 H 0.6234 0.9077 1.1788 0.041 Uiso 1 1 calc R . .
C35 C 0.65350(19) 0.78207(17) 1.09516(13) 0.0345(5) Uani 1 1 d . . .
H35 H 0.7152 0.7830 1.1330 0.041 Uiso 1 1 calc R . .
C36 C 0.61813(17) 0.70579(16) 1.01333(12) 0.0271(4) Uani 1 1 d . . .
H36 H 0.6548 0.6544 0.9956 0.032 Uiso 1 1 calc R . .
C41 C 0.32172(16) 0.50013(14) 0.86400(11) 0.0219(4) Uani 1 1 d . . .
C42 C 0.25751(19) 0.40075(16) 0.79736(12) 0.0312(4) Uani 1 1 d . . .
H42 H 0.2919 0.3866 0.7463 0.037 Uiso 1 1 calc R . .
C43 C 0.1444(2) 0.32245(18) 0.80440(14) 0.0394(5) Uani 1 1 d . . .
H43 H 0.1019 0.2550 0.7584 0.047 Uiso 1 1 calc R . .
C44 C 0.0932(2) 0.34167(19) 0.87765(14) 0.0442(6) Uani 1 1 d . . .
H44 H 0.0148 0.2883 0.8822 0.053 Uiso 1 1 calc R . .
C45 C 0.1567(2) 0.4393(2) 0.94465(15) 0.0529(7) Uani 1 1 d . . .
H45 H 0.1223 0.4526 0.9957 0.064 Uiso 1 1 calc R . .
C46 C 0.2701(2) 0.51794(18) 0.93789(13) 0.0380(5) Uani 1 1 d . . .
H46 H 0.3130 0.5848 0.9844 0.046 Uiso 1 1 calc R . .
C51 C 0.21374(16) 0.74616(15) 0.83075(11) 0.0214(3) Uani 1 1 d . . .
C52 C 0.27579(17) 0.85793(15) 0.87929(11) 0.0255(4) Uani 1 1 d . . .
H52 H 0.3309 0.9062 0.8551 0.031 Uiso 1 1 calc R . .
C53 C 0.25816(19) 0.89934(16) 0.96203(12) 0.0299(4) Uani 1 1 d . . .
H53 H 0.3005 0.9755 0.9940 0.036 Uiso 1 1 calc R . .
C54 C 0.1790(2) 0.82971(18) 0.99775(13) 0.0352(5) Uani 1 1 d . . .
H54 H 0.1670 0.8576 1.0546 0.042 Uiso 1 1 calc R . .
C55 C 0.1173(2) 0.71957(19) 0.95071(14) 0.0397(5) Uani 1 1 d . . .
H55 H 0.0628 0.6717 0.9754 0.048 Uiso 1 1 calc R . .
C56 C 0.13387(18) 0.67766(16) 0.86775(13) 0.0311(4) Uani 1 1 d . . .
H56 H 0.0902 0.6015 0.8360 0.037 Uiso 1 1 calc R . .
C61 C 0.11047(17) 0.57051(15) 0.66973(11) 0.0250(4) Uani 1 1 d . . .
C62 C 0.0966(2) 0.46972(19) 0.66715(19) 0.0539(7) Uani 1 1 d . . .
H62 H 0.1651 0.4633 0.6930 0.065 Uiso 1 1 calc R . .
C63 C -0.0159(3) 0.3768(2) 0.6274(2) 0.0633(8) Uani 1 1 d . . .
H63 H -0.0251 0.3082 0.6280 0.076 Uiso 1 1 calc R . .
C64 C -0.1124(2) 0.3846(2) 0.58768(15) 0.0520(7) Uani 1 1 d . . .
H64 H -0.1892 0.3213 0.5600 0.062 Uiso 1 1 calc R . .
C65 C -0.0992(2) 0.4829(3) 0.5875(2) 0.0646(8) Uani 1 1 d . . .
H65 H -0.1663 0.4880 0.5588 0.077 Uiso 1 1 calc R . .
C66 C 0.0116(2) 0.5762(2) 0.62904(17) 0.0508(6) Uani 1 1 d . . .
H66 H 0.0191 0.6447 0.6293 0.061 Uiso 1 1 calc R . .
C71 C 0.27382(17) 0.78613(15) 0.67812(11) 0.0233(4) Uani 1 1 d . . .
C72 C 0.2051(2) 0.85044(18) 0.69405(13) 0.0339(4) Uani 1 1 d . . .
H72 H 0.1465 0.8449 0.7332 0.041 Uiso 1 1 calc R . .
C73 C 0.2218(2) 0.92228(18) 0.65324(14) 0.0413(5) Uani 1 1 d . . .
H73 H 0.1754 0.9665 0.6651 0.050 Uiso 1 1 calc R . .
C74 C 0.3052(2) 0.93031(18) 0.59546(13) 0.0398(5) Uani 1 1 d . . .
H74 H 0.3160 0.9797 0.5675 0.048 Uiso 1 1 calc R . .
C75 C 0.3729(2) 0.86622(17) 0.57843(13) 0.0354(5) Uani 1 1 d . . .
H75 H 0.4302 0.8712 0.5384 0.042 Uiso 1 1 calc R . .
C76 C 0.35758(18) 0.79466(16) 0.61956(12) 0.0283(4) Uani 1 1 d . . .
H76 H 0.4047 0.7510 0.6076 0.034 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
Cu1 P2 2.2822(5) . ?
Cu1 S2 2.2926(5) . ?
Cu1 P3 2.3056(5) . ?
Cu1 S1 2.3728(5) . ?
S1 P1 1.9749(6) . ?
S2 C1 1.7268(17) . ?
P1 O2 1.5828(13) . ?
P1 N1 1.5919(14) . ?
P1 O1 1.5939(13) . ?
P2 C31 1.8273(18) . ?
P2 C21 1.8283(17) . ?
P2 C41 1.8331(18) . ?
P3 C71 1.8255(18) . ?
P3 C51 1.8287(17) . ?
P3 C61 1.8327(19) . ?
O1 C2 1.455(2) . ?
O2 C5 1.465(2) . ?
N1 C1 1.315(2) . ?
N2 C1 1.355(2) . ?
N2 C11 1.426(2) . ?
N2 H2 0.85(3) . ?
C2 C3 1.499(3) . ?
C2 C4 1.503(3) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.499(3) . ?
C5 C7 1.507(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.388(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.495(3) . ?
C13 C14 1.367(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.500(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.392(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.384(3) . ?
C41 C42 1.392(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.386(3) . ?
C51 C52 1.400(3) . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.371(3) . ?
C61 C62 1.373(3) . ?
C62 C63 1.391(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.356(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.355(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.392(3) . ?
C71 C72 1.393(3) . ?
C72 C73 1.383(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.380(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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
P2 Cu1 S2 109.415(18) . . ?
P2 Cu1 P3 118.193(17) . . ?
S2 Cu1 P3 113.91(2) . . ?
P2 Cu1 S1 107.793(18) . . ?
S2 Cu1 S1 109.686(17) . . ?
P3 Cu1 S1 96.770(18) . . ?
P1 S1 Cu1 100.19(2) . . ?
C1 S2 Cu1 109.03(6) . . ?
O2 P1 N1 106.03(7) . . ?
O2 P1 O1 101.27(7) . . ?
N1 P1 O1 105.13(7) . . ?
O2 P1 S1 112.33(5) . . ?
N1 P1 S1 121.43(6) . . ?
O1 P1 S1 108.60(5) . . ?
C31 P2 C21 103.21(8) . . ?
C31 P2 C41 102.19(8) . . ?
C21 P2 C41 102.82(8) . . ?
C31 P2 Cu1 113.66(6) . . ?
C21 P2 Cu1 115.34(6) . . ?
C41 P2 Cu1 117.70(6) . . ?
C71 P3 C51 104.27(8) . . ?
C71 P3 C61 103.29(8) . . ?
C51 P3 C61 103.35(8) . . ?
C71 P3 Cu1 113.11(6) . . ?
C51 P3 Cu1 108.06(6) . . ?
C61 P3 Cu1 122.94(6) . . ?
C2 O1 P1 119.32(11) . . ?
C5 O2 P1 121.29(11) . . ?
C1 N1 P1 133.12(13) . . ?
C1 N2 C11 123.29(15) . . ?
C1 N2 H2 119.0(15) . . ?
C11 N2 H2 117.7(15) . . ?
N1 C1 N2 116.03(15) . . ?
N1 C1 S2 129.13(13) . . ?
N2 C1 S2 114.84(13) . . ?
O1 C2 C3 108.38(19) . . ?
O1 C2 C4 107.64(17) . . ?
C3 C2 C4 112.12(19) . . ?
O1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C4 C2 H2A 109.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 106.94(16) . . ?
O2 C5 C7 108.49(16) . . ?
C6 C5 C7 113.31(19) . . ?
O2 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C7 C5 H5 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 122.11(17) . . ?
C16 C11 N2 118.66(17) . . ?
C12 C11 N2 119.22(17) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C17 120.2(2) . . ?
C11 C12 C17 121.76(19) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 117.46(19) . . ?
C11 C16 C18 121.22(18) . . ?
C15 C16 C18 121.3(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 118.86(17) . . ?
C26 C21 P2 117.60(14) . . ?
C22 C21 P2 123.50(13) . . ?
C23 C22 C21 120.42(18) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.76(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.58(19) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.09(19) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C31 C36 118.70(16) . . ?
C32 C31 P2 117.39(13) . . ?
C36 C31 P2 123.86(14) . . ?
C33 C32 C31 120.98(17) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.92(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.69(18) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.78(18) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.91(18) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C46 C41 C42 118.26(17) . . ?
C46 C41 P2 122.48(15) . . ?
C42 C41 P2 119.23(13) . . ?
C43 C42 C41 120.91(17) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.5(2) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.44(19) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.63(19) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C56 C51 C52 118.16(16) . . ?
C56 C51 P3 120.35(14) . . ?
C52 C51 P3 120.59(13) . . ?
C53 C52 C51 121.11(18) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 119.78(18) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 119.72(18) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.82(19) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.40(19) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C66 C61 C62 117.8(2) . . ?
C66 C61 P3 124.20(16) . . ?
C62 C61 P3 117.97(16) . . ?
C61 C62 C63 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 119.7(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 119.9(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.8(2) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C76 C71 C72 118.58(17) . . ?
C76 C71 P3 117.73(14) . . ?
C72 C71 P3 123.68(14) . . ?
C73 C72 C71 120.35(19) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 120.6(2) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.61(19) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C76 120.13(19) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.69(19) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?

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
P2 Cu1 S1 P1 113.56(2) . . . . ?
S2 Cu1 S1 P1 -5.50(3) . . . . ?
P3 Cu1 S1 P1 -123.91(2) . . . . ?
P2 Cu1 S2 C1 -137.16(6) . . . . ?
P3 Cu1 S2 C1 88.07(7) . . . . ?
S1 Cu1 S2 C1 -19.12(7) . . . . ?
Cu1 S1 P1 O2 -90.70(6) . . . . ?
Cu1 S1 P1 N1 36.24(7) . . . . ?
Cu1 S1 P1 O1 158.13(5) . . . . ?
S2 Cu1 P2 C31 138.76(6) . . . . ?
P3 Cu1 P2 C31 -88.68(6) . . . . ?
S1 Cu1 P2 C31 19.53(6) . . . . ?
S2 Cu1 P2 C21 19.84(7) . . . . ?
P3 Cu1 P2 C21 152.41(7) . . . . ?
S1 Cu1 P2 C21 -99.38(7) . . . . ?
S2 Cu1 P2 C41 -101.89(7) . . . . ?
P3 Cu1 P2 C41 30.68(7) . . . . ?
S1 Cu1 P2 C41 138.89(6) . . . . ?
P2 Cu1 P3 C71 161.05(6) . . . . ?
S2 Cu1 P3 C71 -68.40(6) . . . . ?
S1 Cu1 P3 C71 46.67(6) . . . . ?
P2 Cu1 P3 C51 46.16(7) . . . . ?
S2 Cu1 P3 C51 176.71(6) . . . . ?
S1 Cu1 P3 C51 -68.22(6) . . . . ?
P2 Cu1 P3 C61 -73.89(7) . . . . ?
S2 Cu1 P3 C61 56.66(7) . . . . ?
S1 Cu1 P3 C61 171.73(7) . . . . ?
O2 P1 O1 C2 170.09(12) . . . . ?
N1 P1 O1 C2 59.88(13) . . . . ?
S1 P1 O1 C2 -71.49(12) . . . . ?
N1 P1 O2 C5 170.69(13) . . . . ?
O1 P1 O2 C5 61.18(14) . . . . ?
S1 P1 O2 C5 -54.51(14) . . . . ?
O2 P1 N1 C1 78.60(18) . . . . ?
O1 P1 N1 C1 -174.64(16) . . . . ?
S1 P1 N1 C1 -51.11(19) . . . . ?
P1 N1 C1 N2 -168.14(14) . . . . ?
P1 N1 C1 S2 12.0(3) . . . . ?
C11 N2 C1 N1 3.9(3) . . . . ?
C11 N2 C1 S2 -176.20(14) . . . . ?
Cu1 S2 C1 N1 22.93(18) . . . . ?
Cu1 S2 C1 N2 -156.90(12) . . . . ?
P1 O1 C2 C3 -106.44(19) . . . . ?
P1 O1 C2 C4 132.10(16) . . . . ?
P1 O2 C5 C6 135.33(16) . . . . ?
P1 O2 C5 C7 -102.12(16) . . . . ?
C1 N2 C11 C16 -114.39(19) . . . . ?
C1 N2 C11 C12 66.9(2) . . . . ?
C16 C11 C12 C13 3.7(3) . . . . ?
N2 C11 C12 C13 -177.69(17) . . . . ?
C16 C11 C12 C17 -176.15(19) . . . . ?
N2 C11 C12 C17 2.5(3) . . . . ?
C11 C12 C13 C14 -2.8(3) . . . . ?
C17 C12 C13 C14 177.1(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 2.0(3) . . . . ?
C12 C11 C16 C15 -1.8(3) . . . . ?
N2 C11 C16 C15 179.62(16) . . . . ?
C12 C11 C16 C18 178.01(18) . . . . ?
N2 C11 C16 C18 -0.6(3) . . . . ?
C14 C15 C16 C11 -1.2(3) . . . . ?
C14 C15 C16 C18 179.1(2) . . . . ?
C31 P2 C21 C26 -89.73(15) . . . . ?
C41 P2 C21 C26 164.26(15) . . . . ?
Cu1 P2 C21 C26 34.83(16) . . . . ?
C31 P2 C21 C22 88.10(17) . . . . ?
C41 P2 C21 C22 -17.90(18) . . . . ?
Cu1 P2 C21 C22 -147.34(14) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
P2 C21 C22 C23 -178.21(15) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 1.7(3) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
P2 C21 C26 C25 176.85(16) . . . . ?
C21 P2 C31 C32 169.52(14) . . . . ?
C41 P2 C31 C32 -83.99(15) . . . . ?
Cu1 P2 C31 C32 43.87(15) . . . . ?
C21 P2 C31 C36 -13.18(17) . . . . ?
C41 P2 C31 C36 93.31(16) . . . . ?
Cu1 P2 C31 C36 -138.83(13) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
P2 C31 C32 C33 175.65(14) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 -1.4(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
P2 C31 C36 C35 -176.38(14) . . . . ?
C31 P2 C41 C46 11.34(19) . . . . ?
C21 P2 C41 C46 118.13(18) . . . . ?
Cu1 P2 C41 C46 -113.90(17) . . . . ?
C31 P2 C41 C42 -170.58(15) . . . . ?
C21 P2 C41 C42 -63.79(16) . . . . ?
Cu1 P2 C41 C42 64.18(16) . . . . ?
C46 C41 C42 C43 0.8(3) . . . . ?
P2 C41 C42 C43 -177.39(17) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C42 C41 C46 C45 -0.9(3) . . . . ?
P2 C41 C46 C45 177.2(2) . . . . ?
C44 C45 C46 C41 0.1(4) . . . . ?
C71 P3 C51 C56 147.04(15) . . . . ?
C61 P3 C51 C56 39.33(17) . . . . ?
Cu1 P3 C51 C56 -92.38(15) . . . . ?
C71 P3 C51 C52 -44.03(16) . . . . ?
C61 P3 C51 C52 -151.74(15) . . . . ?
Cu1 P3 C51 C52 76.56(15) . . . . ?
C56 C51 C52 C53 0.0(3) . . . . ?
P3 C51 C52 C53 -169.20(14) . . . . ?
C51 C52 C53 C54 0.4(3) . . . . ?
C52 C53 C54 C55 -0.5(3) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C51 0.4(3) . . . . ?
C52 C51 C56 C55 -0.4(3) . . . . ?
P3 C51 C56 C55 168.81(17) . . . . ?
C71 P3 C61 C66 -26.8(2) . . . . ?
C51 P3 C61 C66 81.7(2) . . . . ?
Cu1 P3 C61 C66 -156.11(17) . . . . ?
C71 P3 C61 C62 154.25(18) . . . . ?
C51 P3 C61 C62 -97.31(19) . . . . ?
Cu1 P3 C61 C62 24.9(2) . . . . ?
C66 C61 C62 C63 -2.4(4) . . . . ?
P3 C61 C62 C63 176.6(2) . . . . ?
C61 C62 C63 C64 2.4(5) . . . . ?
C62 C63 C64 C65 -0.5(5) . . . . ?
C63 C64 C65 C66 -1.1(5) . . . . ?
C62 C61 C66 C65 0.7(4) . . . . ?
P3 C61 C66 C65 -178.2(2) . . . . ?
C64 C65 C66 C61 1.1(5) . . . . ?
C51 P3 C71 C76 152.36(14) . . . . ?
C61 P3 C71 C76 -99.88(15) . . . . ?
Cu1 P3 C71 C76 35.22(16) . . . . ?
C51 P3 C71 C72 -28.57(18) . . . . ?
C61 P3 C71 C72 79.19(17) . . . . ?
Cu1 P3 C71 C72 -145.71(15) . . . . ?
C76 C71 C72 C73 -1.0(3) . . . . ?
P3 C71 C72 C73 179.95(17) . . . . ?
C71 C72 C73 C74 0.9(3) . . . . ?
C72 C73 C74 C75 -0.2(3) . . . . ?
C73 C74 C75 C76 -0.3(3) . . . . ?
C74 C75 C76 C71 0.2(3) . . . . ?
C72 C71 C76 C75 0.5(3) . . . . ?
P3 C71 C76 C75 179.58(15) . . . . ?

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 H2 S2 0.85(3) 2.55(3) 3.3826(16) 165(2) 2_666

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.054

# Attachment 'Complex11.cif'

data_safin29
_database_code_depnum_ccdc_archive 'CCDC 730350'

# start Validation Reply Form

_vrf_PLAT220_safin29             
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.34 Ratio
RESPONSE: This is an atom of a terminal isopropyl group showing
increased thermal motion. However, no split model could be found.
;
_vrf_PLAT222_safin29             
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.52 Ratio
RESPONSE: This is an atom of a terminal isopropyl group showing
increased thermal motion. However, no split model could be found.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H64 Cu2 I N2 O2 P5 S2, C3 H6 O'
_chemical_formula_sum            'C66 H70 Cu2 I N2 O3 P5 S2'
_chemical_formula_weight         1412.19

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   13.5587(6)
_cell_length_b                   17.5724(4)
_cell_length_c                   27.2980(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.651(3)
_cell_angle_gamma                90.00
_cell_volume                     6430.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    35217
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.4

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_T_max  0.6592
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36380
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.91
_reflns_number_total             12457
_reflns_number_gt                9953
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_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)+(0.0471P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00204(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12457
_refine_ls_number_parameters     737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.003
_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
I1 I 0.462961(14) 0.484580(9) 0.706906(6) 0.03102(6) Uani 1 1 d . . .
Cu1 Cu 0.47285(2) 0.234862(16) 0.573605(10) 0.02199(8) Uani 1 1 d . . .
Cu2 Cu 0.43036(2) 0.347037(17) 0.662557(11) 0.02301(8) Uani 1 1 d . . .
S1 S 0.58964(5) 0.20758(3) 0.52009(2) 0.02680(14) Uani 1 1 d . . .
S2 S 0.50231(5) 0.36201(3) 0.59052(2) 0.02168(13) Uani 1 1 d . . .
P1 P 0.66214(5) 0.30511(4) 0.52067(2) 0.02606(15) Uani 1 1 d . . .
P2 P 0.50592(5) 0.14721(3) 0.63689(2) 0.02063(13) Uani 1 1 d . . .
P3 P 0.30837(5) 0.23007(4) 0.54081(2) 0.02350(14) Uani 1 1 d . . .
P4 P 0.48477(5) 0.25906(3) 0.72144(2) 0.02096(13) Uani 1 1 d . . .
P5 P 0.26614(5) 0.32351(4) 0.63290(2) 0.02349(14) Uani 1 1 d . . .
O1 O 0.60723(16) 0.36827(10) 0.48516(7) 0.0348(4) Uani 1 1 d . . .
O2 O 0.76083(16) 0.29370(11) 0.49812(8) 0.0397(5) Uani 1 1 d . . .
N1 N 0.69552(16) 0.34897(12) 0.57307(7) 0.0239(4) Uani 1 1 d . . .
N2 N 0.66444(17) 0.41944(12) 0.64051(8) 0.0249(5) Uani 1 1 d . . .
H2 H 0.616(2) 0.4338(18) 0.6539(11) 0.037(9) Uiso 1 1 d . . .
C1 C 0.63236(19) 0.37507(13) 0.60053(9) 0.0219(5) Uani 1 1 d . . .
C2 C 0.5329(2) 0.35479(16) 0.44211(10) 0.0357(6) Uani 1 1 d . . .
H2A H 0.4822 0.3179 0.4510 0.043 Uiso 1 1 calc R . .
C3 C 0.4835(3) 0.43094(19) 0.42976(13) 0.0506(8) Uani 1 1 d . . .
H3A H 0.4536 0.4491 0.4581 0.076 Uiso 1 1 calc R . .
H3B H 0.4314 0.4254 0.4009 0.076 Uiso 1 1 calc R . .
H3C H 0.5334 0.4677 0.4222 0.076 Uiso 1 1 calc R . .
C4 C 0.5788(3) 0.32354(19) 0.39970(10) 0.0443(8) Uani 1 1 d . . .
H4A H 0.6098 0.2743 0.4091 0.067 Uiso 1 1 calc R . .
H4B H 0.6296 0.3590 0.3914 0.067 Uiso 1 1 calc R . .
H4C H 0.5270 0.3169 0.3709 0.067 Uiso 1 1 calc R . .
C5 C 0.8243(2) 0.22691(19) 0.50379(14) 0.0496(9) Uani 1 1 d . . .
H5 H 0.7845 0.1811 0.5102 0.059 Uiso 1 1 calc R . .
C6 C 0.9038(5) 0.2406(4) 0.5461(2) 0.117(2) Uani 1 1 d . . .
H6A H 0.8743 0.2443 0.5767 0.176 Uiso 1 1 calc R . .
H6B H 0.9384 0.2882 0.5409 0.176 Uiso 1 1 calc R . .
H6C H 0.9515 0.1984 0.5489 0.176 Uiso 1 1 calc R . .
C7 C 0.8625(4) 0.2184(4) 0.4556(2) 0.110(2) Uani 1 1 d . . .
H7A H 0.8065 0.2090 0.4292 0.166 Uiso 1 1 calc R . .
H7B H 0.9091 0.1755 0.4577 0.166 Uiso 1 1 calc R . .
H7C H 0.8970 0.2652 0.4484 0.166 Uiso 1 1 calc R . .
C8 C 0.45905(19) 0.16331(13) 0.69613(8) 0.0222(5) Uani 1 1 d . . .
H8A H 0.3861 0.1546 0.6911 0.027 Uiso 1 1 calc R . .
H8B H 0.4900 0.1255 0.7207 0.027 Uiso 1 1 calc R . .
C9 C 0.2339(2) 0.24055(15) 0.59162(9) 0.0273(5) Uani 1 1 d . . .
H9A H 0.2417 0.1937 0.6120 0.033 Uiso 1 1 calc R . .
H9B H 0.1627 0.2445 0.5770 0.033 Uiso 1 1 calc R . .
C11 C 0.7614(2) 0.44326(14) 0.66068(9) 0.0267(5) Uani 1 1 d . . .
C12 C 0.7674(2) 0.50697(17) 0.69139(12) 0.0422(7) Uani 1 1 d . . .
H12 H 0.7083 0.5326 0.6968 0.051 Uiso 1 1 calc R . .
C13 C 0.8594(3) 0.5329(2) 0.71392(15) 0.0612(10) Uani 1 1 d . . .
H13 H 0.8632 0.5767 0.7345 0.073 Uiso 1 1 calc R . .
C14 C 0.9450(3) 0.4957(2) 0.70683(13) 0.0539(9) Uani 1 1 d . . .
H14 H 1.0081 0.5139 0.7223 0.065 Uiso 1 1 calc R . .
C15 C 0.9394(2) 0.4320(2) 0.67725(11) 0.0449(8) Uani 1 1 d . . .
H15 H 0.9987 0.4057 0.6729 0.054 Uiso 1 1 calc R . .
C16 C 0.8481(2) 0.40569(17) 0.65375(10) 0.0346(6) Uani 1 1 d . . .
H16 H 0.8450 0.3621 0.6330 0.041 Uiso 1 1 calc R . .
C21 C 0.63737(19) 0.12622(14) 0.65769(9) 0.0239(5) Uani 1 1 d . . .
C22 C 0.7087(2) 0.17982(17) 0.65023(11) 0.0369(7) Uani 1 1 d . . .
H22 H 0.6887 0.2256 0.6330 0.044 Uiso 1 1 calc R . .
C23 C 0.8080(3) 0.1674(2) 0.66757(13) 0.0522(9) Uani 1 1 d . . .
H23 H 0.8561 0.2049 0.6626 0.063 Uiso 1 1 calc R . .
C24 C 0.8382(2) 0.10041(19) 0.69220(13) 0.0497(8) Uani 1 1 d . . .
H24 H 0.9070 0.0911 0.7032 0.060 Uiso 1 1 calc R . .
C25 C 0.7677(2) 0.04727(18) 0.70073(13) 0.0450(8) Uani 1 1 d . . .
H25 H 0.7877 0.0023 0.7189 0.054 Uiso 1 1 calc R . .
C26 C 0.6680(2) 0.05949(15) 0.68283(10) 0.0336(6) Uani 1 1 d . . .
H26 H 0.6200 0.0219 0.6878 0.040 Uiso 1 1 calc R . .
C31 C 0.45507(19) 0.05301(13) 0.61952(9) 0.0226(5) Uani 1 1 d . . .
C32 C 0.4598(2) 0.02991(15) 0.57123(10) 0.0309(6) Uani 1 1 d . . .
H32 H 0.4871 0.0631 0.5493 0.037 Uiso 1 1 calc R . .
C33 C 0.4248(2) -0.04129(16) 0.55485(10) 0.0362(7) Uani 1 1 d . . .
H33 H 0.4285 -0.0568 0.5218 0.043 Uiso 1 1 calc R . .
C34 C 0.3847(2) -0.08962(15) 0.58647(10) 0.0341(6) Uani 1 1 d . . .
H34 H 0.3612 -0.1385 0.5754 0.041 Uiso 1 1 calc R . .
C35 C 0.3788(2) -0.06677(15) 0.63422(10) 0.0341(6) Uani 1 1 d . . .
H35 H 0.3507 -0.0999 0.6559 0.041 Uiso 1 1 calc R . .
C36 C 0.4135(2) 0.00412(15) 0.65087(10) 0.0304(6) Uani 1 1 d . . .
H36 H 0.4090 0.0194 0.6838 0.036 Uiso 1 1 calc R . .
C41 C 0.2664(2) 0.13899(15) 0.51247(9) 0.0278(6) Uani 1 1 d . . .
C42 C 0.1890(2) 0.09546(17) 0.52570(11) 0.0377(7) Uani 1 1 d . . .
H42 H 0.1546 0.1119 0.5516 0.045 Uiso 1 1 calc R . .
C43 C 0.1621(3) 0.02748(19) 0.50085(13) 0.0497(8) Uani 1 1 d . . .
H43 H 0.1097 -0.0025 0.5102 0.060 Uiso 1 1 calc R . .
C44 C 0.2113(3) 0.00334(18) 0.46263(13) 0.0498(8) Uani 1 1 d . . .
H44 H 0.1920 -0.0426 0.4455 0.060 Uiso 1 1 calc R . .
C45 C 0.2883(3) 0.04630(17) 0.44960(11) 0.0421(7) Uani 1 1 d . . .
H45 H 0.3222 0.0298 0.4235 0.050 Uiso 1 1 calc R . .
C46 C 0.3163(2) 0.11321(16) 0.47435(10) 0.0325(6) Uani 1 1 d . . .
H46 H 0.3700 0.1421 0.4654 0.039 Uiso 1 1 calc R . .
C51 C 0.2480(2) 0.29700(15) 0.49412(9) 0.0277(6) Uani 1 1 d . . .
C52 C 0.1609(2) 0.27774(18) 0.46251(11) 0.0389(7) Uani 1 1 d . . .
H52 H 0.1319 0.2289 0.4648 0.047 Uiso 1 1 calc R . .
C53 C 0.1165(2) 0.3296(2) 0.42766(12) 0.0485(8) Uani 1 1 d . . .
H53 H 0.0583 0.3155 0.4056 0.058 Uiso 1 1 calc R . .
C54 C 0.1561(2) 0.4012(2) 0.42474(12) 0.0469(8) Uani 1 1 d . . .
H54 H 0.1249 0.4365 0.4010 0.056 Uiso 1 1 calc R . .
C55 C 0.2412(3) 0.42183(19) 0.45628(12) 0.0464(8) Uani 1 1 d . . .
H55 H 0.2680 0.4716 0.4547 0.056 Uiso 1 1 calc R . .
C56 C 0.2876(2) 0.36914(17) 0.49050(11) 0.0380(7) Uani 1 1 d . . .
H56 H 0.3472 0.3829 0.5116 0.046 Uiso 1 1 calc R . .
C61 C 0.6146(2) 0.25481(14) 0.75204(9) 0.0247(5) Uani 1 1 d . . .
C62 C 0.6518(2) 0.19393(16) 0.78117(10) 0.0332(6) Uani 1 1 d . . .
H62 H 0.6097 0.1519 0.7853 0.040 Uiso 1 1 calc R . .
C63 C 0.7502(2) 0.19364(19) 0.80448(12) 0.0441(7) Uani 1 1 d . . .
H63 H 0.7756 0.1513 0.8241 0.053 Uiso 1 1 calc R . .
C64 C 0.8112(2) 0.2553(2) 0.79901(11) 0.0443(8) Uani 1 1 d . . .
H64 H 0.8785 0.2554 0.8150 0.053 Uiso 1 1 calc R . .
C65 C 0.7744(2) 0.31649(19) 0.77047(11) 0.0420(7) Uani 1 1 d . . .
H65 H 0.8166 0.3586 0.7667 0.050 Uiso 1 1 calc R . .
C66 C 0.6765(2) 0.31718(16) 0.74720(10) 0.0336(6) Uani 1 1 d . . .
H66 H 0.6514 0.3599 0.7279 0.040 Uiso 1 1 calc R . .
C71 C 0.41923(19) 0.25881(14) 0.77546(9) 0.0241(5) Uani 1 1 d . . .
C72 C 0.3599(2) 0.19990(15) 0.78832(10) 0.0302(6) Uani 1 1 d . . .
H72 H 0.3507 0.1556 0.7682 0.036 Uiso 1 1 calc R . .
C73 C 0.3139(2) 0.20529(17) 0.83031(10) 0.0355(7) Uani 1 1 d . . .
H73 H 0.2734 0.1646 0.8387 0.043 Uiso 1 1 calc R . .
C74 C 0.3265(2) 0.26927(18) 0.85993(10) 0.0388(7) Uani 1 1 d . . .
H74 H 0.2950 0.2727 0.8887 0.047 Uiso 1 1 calc R . .
C75 C 0.3852(2) 0.32818(17) 0.84755(10) 0.0377(7) Uani 1 1 d . . .
H75 H 0.3944 0.3722 0.8680 0.045 Uiso 1 1 calc R . .
C76 C 0.4307(2) 0.32366(15) 0.80549(9) 0.0312(6) Uani 1 1 d . . .
H76 H 0.4701 0.3649 0.7970 0.037 Uiso 1 1 calc R . .
C81 C 0.19169(19) 0.30363(15) 0.68227(9) 0.0270(5) Uani 1 1 d . . .
C82 C 0.2085(2) 0.35099(16) 0.72377(10) 0.0306(6) Uani 1 1 d . . .
H82 H 0.2565 0.3907 0.7251 0.037 Uiso 1 1 calc R . .
C83 C 0.1560(2) 0.34066(17) 0.76309(11) 0.0368(7) Uani 1 1 d . . .
H83 H 0.1681 0.3731 0.7912 0.044 Uiso 1 1 calc R . .
C84 C 0.0859(2) 0.28309(19) 0.76137(11) 0.0422(7) Uani 1 1 d . . .
H84 H 0.0496 0.2761 0.7882 0.051 Uiso 1 1 calc R . .
C85 C 0.0687(2) 0.23573(19) 0.72052(11) 0.0424(7) Uani 1 1 d . . .
H85 H 0.0210 0.1960 0.7195 0.051 Uiso 1 1 calc R . .
C86 C 0.1212(2) 0.24614(17) 0.68090(11) 0.0351(6) Uani 1 1 d . . .
H86 H 0.1086 0.2137 0.6528 0.042 Uiso 1 1 calc R . .
C91 C 0.1963(2) 0.40214(15) 0.60065(10) 0.0293(6) Uani 1 1 d . . .
C92 C 0.0937(2) 0.39785(18) 0.58629(11) 0.0393(7) Uani 1 1 d . . .
H92 H 0.0591 0.3524 0.5919 0.047 Uiso 1 1 calc R . .
C93 C 0.0414(3) 0.4597(2) 0.56376(13) 0.0504(8) Uani 1 1 d . . .
H93 H -0.0287 0.4565 0.5539 0.060 Uiso 1 1 calc R . .
C94 C 0.0917(3) 0.52565(19) 0.55571(13) 0.0498(8) Uani 1 1 d . . .
H94 H 0.0558 0.5681 0.5406 0.060 Uiso 1 1 calc R . .
C95 C 0.1927(3) 0.53038(19) 0.56937(13) 0.0495(8) Uani 1 1 d . . .
H95 H 0.2268 0.5758 0.5633 0.059 Uiso 1 1 calc R . .
C96 C 0.2456(2) 0.46898(17) 0.59217(11) 0.0392(7) Uani 1 1 d . . .
H96 H 0.3157 0.4728 0.6020 0.047 Uiso 1 1 calc R . .
O101 O 0.0188(2) 0.0721(2) 0.61027(14) 0.0950(11) Uani 1 1 d . . .
C101 C 0.0526(3) 0.0153(3) 0.63097(16) 0.0679(12) Uani 1 1 d . . .
C102 C -0.0088(5) -0.0530(3) 0.6378(2) 0.114(2) Uani 1 1 d . . .
H10A H -0.0797 -0.0400 0.6301 0.171 Uiso 1 1 calc R . .
H10B H 0.0061 -0.0704 0.6723 0.171 Uiso 1 1 calc R . .
H10C H 0.0069 -0.0937 0.6157 0.171 Uiso 1 1 calc R . .
C103 C 0.1586(5) 0.0128(5) 0.6510(3) 0.158(4) Uani 1 1 d . . .
H10D H 0.1890 0.0622 0.6460 0.236 Uiso 1 1 calc R . .
H10E H 0.1913 -0.0268 0.6339 0.236 Uiso 1 1 calc R . .
H10F H 0.1667 0.0014 0.6865 0.236 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
I1 Cu2 2.7096(3) . ?
Cu1 P3 2.2763(8) . ?
Cu1 S2 2.3042(6) . ?
Cu1 P2 2.3076(7) . ?
Cu1 S1 2.3596(6) . ?
Cu2 P4 2.2719(7) . ?
Cu2 P5 2.2895(8) . ?
Cu2 S2 2.3377(6) . ?
S1 P1 1.9746(9) . ?
S2 C1 1.758(3) . ?
P1 O2 1.5676(19) . ?
P1 O1 1.584(2) . ?
P1 N1 1.628(2) . ?
P2 C21 1.825(3) . ?
P2 C31 1.828(2) . ?
P2 C8 1.846(2) . ?
P3 C41 1.831(3) . ?
P3 C51 1.834(3) . ?
P3 C9 1.844(2) . ?
P4 C8 1.832(2) . ?
P4 C61 1.832(3) . ?
P4 C71 1.833(2) . ?
P5 C91 1.825(3) . ?
P5 C81 1.835(2) . ?
P5 C9 1.854(3) . ?
O1 C2 1.448(4) . ?
O2 C5 1.450(4) . ?
N1 C1 1.303(3) . ?
N2 C1 1.358(3) . ?
N2 C11 1.410(3) . ?
N2 H2 0.84(3) . ?
C2 C4 1.499(4) . ?
C2 C3 1.512(4) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.477(6) . ?
C5 C7 1.491(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C16 1.386(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C26 1.390(4) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.390(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.399(4) . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.386(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.382(4) . ?
C61 C66 1.399(4) . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.388(4) . ?
C71 C76 1.399(4) . ?
C72 C73 1.388(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.385(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.387(4) . ?
C81 C82 1.397(4) . ?
C82 C83 1.387(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.384(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.388(4) . ?
C91 C92 1.390(4) . ?
C92 C93 1.389(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.379(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.367(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.390(4) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O101 C101 1.203(5) . ?
C101 C103 1.460(7) . ?
C101 C102 1.488(7) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 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
P3 Cu1 S2 104.17(3) . . ?
P3 Cu1 P2 109.78(3) . . ?
S2 Cu1 P2 119.27(2) . . ?
P3 Cu1 S1 117.26(3) . . ?
S2 Cu1 S1 102.05(2) . . ?
P2 Cu1 S1 104.77(2) . . ?
P4 Cu2 P5 108.80(3) . . ?
P4 Cu2 S2 122.65(2) . . ?
P5 Cu2 S2 103.27(3) . . ?
P4 Cu2 I1 106.087(19) . . ?
P5 Cu2 I1 113.81(2) . . ?
S2 Cu2 I1 102.404(18) . . ?
P1 S1 Cu1 101.44(3) . . ?
C1 S2 Cu1 107.29(8) . . ?
C1 S2 Cu2 114.81(8) . . ?
Cu1 S2 Cu2 88.73(2) . . ?
O2 P1 O1 101.52(11) . . ?
O2 P1 N1 105.34(12) . . ?
O1 P1 N1 104.41(11) . . ?
O2 P1 S1 109.83(8) . . ?
O1 P1 S1 114.57(8) . . ?
N1 P1 S1 119.35(8) . . ?
C21 P2 C31 102.14(11) . . ?
C21 P2 C8 101.96(11) . . ?
C31 P2 C8 101.53(11) . . ?
C21 P2 Cu1 116.01(8) . . ?
C31 P2 Cu1 112.77(8) . . ?
C8 P2 Cu1 119.98(8) . . ?
C41 P3 C51 100.89(12) . . ?
C41 P3 C9 103.56(12) . . ?
C51 P3 C9 102.76(12) . . ?
C41 P3 Cu1 115.00(9) . . ?
C51 P3 Cu1 123.94(9) . . ?
C9 P3 Cu1 108.39(9) . . ?
C8 P4 C61 104.46(12) . . ?
C8 P4 C71 102.32(11) . . ?
C61 P4 C71 100.47(11) . . ?
C8 P4 Cu2 109.57(8) . . ?
C61 P4 Cu2 122.52(8) . . ?
C71 P4 Cu2 115.20(8) . . ?
C91 P5 C81 101.29(12) . . ?
C91 P5 C9 104.14(12) . . ?
C81 P5 C9 101.02(12) . . ?
C91 P5 Cu2 116.12(9) . . ?
C81 P5 Cu2 112.83(9) . . ?
C9 P5 Cu2 119.00(9) . . ?
C2 O1 P1 125.99(17) . . ?
C5 O2 P1 126.13(18) . . ?
C1 N1 P1 123.51(19) . . ?
C1 N2 C11 130.6(2) . . ?
C1 N2 H2 110(2) . . ?
C11 N2 H2 119(2) . . ?
N1 C1 N2 120.3(2) . . ?
N1 C1 S2 126.52(19) . . ?
N2 C1 S2 113.10(18) . . ?
O1 C2 C4 111.6(2) . . ?
O1 C2 C3 105.5(3) . . ?
C4 C2 C3 111.9(3) . . ?
O1 C2 H2A 109.2 . . ?
C4 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 107.7(3) . . ?
O2 C5 C7 105.4(3) . . ?
C6 C5 C7 113.4(4) . . ?
O2 C5 H5 110.1 . . ?
C6 C5 H5 110.1 . . ?
C7 C5 H5 110.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P4 C8 P2 113.58(12) . . ?
P4 C8 H8A 108.9 . . ?
P2 C8 H8A 108.9 . . ?
P4 C8 H8B 108.9 . . ?
P2 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
P3 C9 P5 115.47(14) . . ?
P3 C9 H9A 108.4 . . ?
P5 C9 H9A 108.4 . . ?
P3 C9 H9B 108.4 . . ?
P5 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C16 C11 C12 119.4(3) . . ?
C16 C11 N2 124.4(2) . . ?
C12 C11 N2 116.1(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 P2 119.1(2) . . ?
C26 C21 P2 122.0(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 P2 116.18(18) . . ?
C36 C31 P2 124.88(18) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P3 124.8(2) . . ?
C46 C41 P3 116.3(2) . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C56 C51 C52 118.6(3) . . ?
C56 C51 P3 119.9(2) . . ?
C52 C51 P3 121.5(2) . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.6(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 120.9(3) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C62 C61 C66 119.2(3) . . ?
C62 C61 P4 122.4(2) . . ?
C66 C61 P4 118.3(2) . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.7(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 119.9(3) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C72 C71 C76 118.5(2) . . ?
C72 C71 P4 125.09(19) . . ?
C76 C71 P4 116.42(19) . . ?
C71 C72 C73 120.5(2) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.5(3) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C75 C74 C73 119.6(2) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.4(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.5(3) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C86 C81 C82 118.9(2) . . ?
C86 C81 P5 124.9(2) . . ?
C82 C81 P5 116.2(2) . . ?
C83 C82 C81 120.6(3) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 119.9(3) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.2(3) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 120.3(3) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C96 C91 C92 119.1(3) . . ?
C96 C91 P5 119.6(2) . . ?
C92 C91 P5 121.3(2) . . ?
C93 C92 C91 120.3(3) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C94 C93 C92 119.8(3) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C95 C94 C93 120.4(3) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 120.3(3) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C91 C96 C95 120.1(3) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
O101 C101 C103 119.0(5) . . ?
O101 C101 C102 123.2(5) . . ?
C103 C101 C102 117.8(5) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 Cu1 S1 P1 117.44(4) . . . . ?
S2 Cu1 S1 P1 4.39(4) . . . . ?
P2 Cu1 S1 P1 -120.59(4) . . . . ?
P3 Cu1 S2 C1 -164.82(8) . . . . ?
P2 Cu1 S2 C1 72.39(8) . . . . ?
S1 Cu1 S2 C1 -42.35(8) . . . . ?
P3 Cu1 S2 Cu2 79.54(3) . . . . ?
P2 Cu1 S2 Cu2 -43.25(3) . . . . ?
S1 Cu1 S2 Cu2 -157.98(2) . . . . ?
P4 Cu2 S2 C1 -53.10(9) . . . . ?
P5 Cu2 S2 C1 -176.09(9) . . . . ?
I1 Cu2 S2 C1 65.45(9) . . . . ?
P4 Cu2 S2 Cu1 55.40(3) . . . . ?
P5 Cu2 S2 Cu1 -67.59(3) . . . . ?
I1 Cu2 S2 Cu1 173.949(17) . . . . ?
Cu1 S1 P1 O2 165.79(9) . . . . ?
Cu1 S1 P1 O1 -80.74(9) . . . . ?
Cu1 S1 P1 N1 44.08(10) . . . . ?
P3 Cu1 P2 C21 165.75(9) . . . . ?
S2 Cu1 P2 C21 -74.27(9) . . . . ?
S1 Cu1 P2 C21 39.02(9) . . . . ?
P3 Cu1 P2 C31 48.46(9) . . . . ?
S2 Cu1 P2 C31 168.44(9) . . . . ?
S1 Cu1 P2 C31 -78.28(9) . . . . ?
P3 Cu1 P2 C8 -71.04(10) . . . . ?
S2 Cu1 P2 C8 48.94(10) . . . . ?
S1 Cu1 P2 C8 162.23(10) . . . . ?
S2 Cu1 P3 C41 168.96(9) . . . . ?
P2 Cu1 P3 C41 -62.24(9) . . . . ?
S1 Cu1 P3 C41 57.10(10) . . . . ?
S2 Cu1 P3 C51 44.54(10) . . . . ?
P2 Cu1 P3 C51 173.34(10) . . . . ?
S1 Cu1 P3 C51 -67.32(10) . . . . ?
S2 Cu1 P3 C9 -75.74(9) . . . . ?
P2 Cu1 P3 C9 53.07(9) . . . . ?
S1 Cu1 P3 C9 172.40(9) . . . . ?
P5 Cu2 P4 C8 53.79(9) . . . . ?
S2 Cu2 P4 C8 -66.62(9) . . . . ?
I1 Cu2 P4 C8 176.61(8) . . . . ?
P5 Cu2 P4 C61 176.54(9) . . . . ?
S2 Cu2 P4 C61 56.13(10) . . . . ?
I1 Cu2 P4 C61 -60.64(9) . . . . ?
P5 Cu2 P4 C71 -60.89(10) . . . . ?
S2 Cu2 P4 C71 178.69(9) . . . . ?
I1 Cu2 P4 C71 61.93(10) . . . . ?
P4 Cu2 P5 C91 161.17(9) . . . . ?
S2 Cu2 P5 C91 -67.08(9) . . . . ?
I1 Cu2 P5 C91 43.12(9) . . . . ?
P4 Cu2 P5 C81 44.88(10) . . . . ?
S2 Cu2 P5 C81 176.63(9) . . . . ?
I1 Cu2 P5 C81 -73.17(9) . . . . ?
P4 Cu2 P5 C9 -73.19(10) . . . . ?
S2 Cu2 P5 C9 58.57(10) . . . . ?
I1 Cu2 P5 C9 168.77(9) . . . . ?
O2 P1 O1 C2 95.4(2) . . . . ?
N1 P1 O1 C2 -155.3(2) . . . . ?
S1 P1 O1 C2 -22.9(2) . . . . ?
O1 P1 O2 C5 -157.6(3) . . . . ?
N1 P1 O2 C5 93.8(3) . . . . ?
S1 P1 O2 C5 -36.0(3) . . . . ?
O2 P1 N1 C1 173.1(2) . . . . ?
O1 P1 N1 C1 66.6(2) . . . . ?
S1 P1 N1 C1 -63.0(2) . . . . ?
P1 N1 C1 N2 -171.59(18) . . . . ?
P1 N1 C1 S2 5.9(3) . . . . ?
C11 N2 C1 N1 -2.1(4) . . . . ?
C11 N2 C1 S2 -179.9(2) . . . . ?
Cu1 S2 C1 N1 46.9(2) . . . . ?
Cu2 S2 C1 N1 143.70(19) . . . . ?
Cu1 S2 C1 N2 -135.45(16) . . . . ?
Cu2 S2 C1 N2 -38.66(19) . . . . ?
P1 O1 C2 C4 -73.6(3) . . . . ?
P1 O1 C2 C3 164.57(19) . . . . ?
P1 O2 C5 C6 -94.4(4) . . . . ?
P1 O2 C5 C7 144.3(3) . . . . ?
C61 P4 C8 P2 -80.90(15) . . . . ?
C71 P4 C8 P2 174.71(14) . . . . ?
Cu2 P4 C8 P2 52.01(15) . . . . ?
C21 P2 C8 P4 81.26(15) . . . . ?
C31 P2 C8 P4 -173.51(14) . . . . ?
Cu1 P2 C8 P4 -48.51(16) . . . . ?
C41 P3 C9 P5 174.24(14) . . . . ?
C51 P3 C9 P5 -81.05(17) . . . . ?
Cu1 P3 C9 P5 51.68(16) . . . . ?
C91 P5 C9 P3 84.14(17) . . . . ?
C81 P5 C9 P3 -171.11(15) . . . . ?
Cu2 P5 C9 P3 -47.06(17) . . . . ?
C1 N2 C11 C16 -23.2(4) . . . . ?
C1 N2 C11 C12 160.0(3) . . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
N2 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 C11 -1.0(5) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
N2 C11 C16 C15 -176.9(3) . . . . ?
C31 P2 C21 C22 147.3(2) . . . . ?
C8 P2 C21 C22 -107.9(2) . . . . ?
Cu1 P2 C21 C22 24.3(2) . . . . ?
C31 P2 C21 C26 -35.7(2) . . . . ?
C8 P2 C21 C26 69.1(2) . . . . ?
Cu1 P2 C21 C26 -158.71(19) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
P2 C21 C22 C23 176.9(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 -2.2(6) . . . . ?
C23 C24 C25 C26 2.8(6) . . . . ?
C24 C25 C26 C21 -2.2(5) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
P2 C21 C26 C25 -176.1(2) . . . . ?
C21 P2 C31 C32 -87.5(2) . . . . ?
C8 P2 C31 C32 167.4(2) . . . . ?
Cu1 P2 C31 C32 37.7(2) . . . . ?
C21 P2 C31 C36 92.2(2) . . . . ?
C8 P2 C31 C36 -12.9(3) . . . . ?
Cu1 P2 C31 C36 -142.6(2) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
P2 C31 C32 C33 178.8(2) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
P2 C31 C36 C35 -178.8(2) . . . . ?
C51 P3 C41 C42 -100.7(3) . . . . ?
C9 P3 C41 C42 5.4(3) . . . . ?
Cu1 P3 C41 C42 123.5(2) . . . . ?
C51 P3 C41 C46 78.4(2) . . . . ?
C9 P3 C41 C46 -175.5(2) . . . . ?
Cu1 P3 C41 C46 -57.4(2) . . . . ?
C46 C41 C42 C43 -0.3(4) . . . . ?
P3 C41 C42 C43 178.8(3) . . . . ?
C41 C42 C43 C44 -0.7(5) . . . . ?
C42 C43 C44 C45 0.9(6) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C41 -0.8(5) . . . . ?
C42 C41 C46 C45 1.1(4) . . . . ?
P3 C41 C46 C45 -178.1(2) . . . . ?
C41 P3 C51 C56 -155.5(2) . . . . ?
C9 P3 C51 C56 97.8(2) . . . . ?
Cu1 P3 C51 C56 -25.0(3) . . . . ?
C41 P3 C51 C52 26.0(2) . . . . ?
C9 P3 C51 C52 -80.7(2) . . . . ?
Cu1 P3 C51 C52 156.43(19) . . . . ?
C56 C51 C52 C53 1.2(4) . . . . ?
P3 C51 C52 C53 179.7(2) . . . . ?
C51 C52 C53 C54 -1.8(5) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C53 C54 C55 C56 1.1(5) . . . . ?
C52 C51 C56 C55 0.5(4) . . . . ?
P3 C51 C56 C55 -178.0(2) . . . . ?
C54 C55 C56 C51 -1.7(5) . . . . ?
C8 P4 C61 C62 -43.2(2) . . . . ?
C71 P4 C61 C62 62.5(2) . . . . ?
Cu2 P4 C61 C62 -168.32(18) . . . . ?
C8 P4 C61 C66 139.5(2) . . . . ?
C71 P4 C61 C66 -114.8(2) . . . . ?
Cu2 P4 C61 C66 14.4(2) . . . . ?
C66 C61 C62 C63 -1.5(4) . . . . ?
P4 C61 C62 C63 -178.8(2) . . . . ?
C61 C62 C63 C64 0.9(5) . . . . ?
C62 C63 C64 C65 -0.2(5) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C64 C65 C66 C61 -0.9(4) . . . . ?
C62 C61 C66 C65 1.5(4) . . . . ?
P4 C61 C66 C65 178.9(2) . . . . ?
C8 P4 C71 C72 -4.6(3) . . . . ?
C61 P4 C71 C72 -112.1(2) . . . . ?
Cu2 P4 C71 C72 114.1(2) . . . . ?
C8 P4 C71 C76 175.5(2) . . . . ?
C61 P4 C71 C76 68.0(2) . . . . ?
Cu2 P4 C71 C76 -65.7(2) . . . . ?
C76 C71 C72 C73 -0.5(4) . . . . ?
P4 C71 C72 C73 179.6(2) . . . . ?
C71 C72 C73 C74 -0.1(5) . . . . ?
C72 C73 C74 C75 0.1(5) . . . . ?
C73 C74 C75 C76 0.4(5) . . . . ?
C74 C75 C76 C71 -1.1(5) . . . . ?
C72 C71 C76 C75 1.1(4) . . . . ?
P4 C71 C76 C75 -179.1(2) . . . . ?
C91 P5 C81 C86 98.7(3) . . . . ?
C9 P5 C81 C86 -8.4(3) . . . . ?
Cu2 P5 C81 C86 -136.5(2) . . . . ?
C91 P5 C81 C82 -81.1(2) . . . . ?
C9 P5 C81 C82 171.9(2) . . . . ?
Cu2 P5 C81 C82 43.7(2) . . . . ?
C86 C81 C82 C83 0.2(4) . . . . ?
P5 C81 C82 C83 180.0(2) . . . . ?
C81 C82 C83 C84 -0.2(5) . . . . ?
C82 C83 C84 C85 0.3(5) . . . . ?
C83 C84 C85 C86 -0.5(5) . . . . ?
C82 C81 C86 C85 -0.4(4) . . . . ?
P5 C81 C86 C85 179.8(2) . . . . ?
C84 C85 C86 C81 0.6(5) . . . . ?
C81 P5 C91 C96 127.5(2) . . . . ?
C9 P5 C91 C96 -128.0(2) . . . . ?
Cu2 P5 C91 C96 4.9(2) . . . . ?
C81 P5 C91 C92 -49.6(3) . . . . ?
C9 P5 C91 C92 55.0(2) . . . . ?
Cu2 P5 C91 C92 -172.2(2) . . . . ?
C96 C91 C92 C93 0.0(4) . . . . ?
P5 C91 C92 C93 177.1(2) . . . . ?
C91 C92 C93 C94 -0.1(5) . . . . ?
C92 C93 C94 C95 0.6(5) . . . . ?
C93 C94 C95 C96 -0.9(5) . . . . ?
C92 C91 C96 C95 -0.4(4) . . . . ?
P5 C91 C96 C95 -177.5(2) . . . . ?
C94 C95 C96 C91 0.8(5) . . . . ?

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 H2 I1 0.84(3) 2.85(3) 3.681(2) 175(3) .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.075

# Attachment 'Complex18.cif'

data_safin37
_database_code_depnum_ccdc_archive 'CCDC 730351'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H44 Cu N2 O2 P3 S2'
_chemical_formula_weight         793.33

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'
Cu Cu 0.3201 1.2651 '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'
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'

_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                   10.7751(5)
_cell_length_b                   11.7916(5)
_cell_length_c                   16.6198(8)
_cell_angle_alpha                76.507(4)
_cell_angle_beta                 83.057(4)
_cell_angle_gamma                71.394(4)
_cell_volume                     1943.57(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17516
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      25.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19046
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.59
_reflns_number_total             7229
_reflns_number_gt                6131
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_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)+(0.0518P)²+0.1246P] 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     SHELXL
_refine_ls_extinction_coef       0.0046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7229
_refine_ls_number_parameters     447
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.61570(3) 0.47488(2) 0.257293(17) 0.01989(10) Uani 1 1 d . . .
S1 S 0.48422(6) 0.61062(5) 0.15437(4) 0.02532(14) Uani 1 1 d . . .
S2 S 0.56914(5) 0.55424(5) 0.37485(3) 0.02143(13) Uani 1 1 d . . .
P1 P 0.42095(5) 0.74873(5) 0.21281(4) 0.01904(13) Uani 1 1 d . . .
P2 P 0.60110(6) 0.27842(5) 0.28934(4) 0.02098(14) Uani 1 1 d . . .
P3 P 0.83460(5) 0.39831(5) 0.22616(4) 0.01938(13) Uani 1 1 d . . .
O1 O 0.31568(15) 0.85837(14) 0.15906(11) 0.0244(4) Uani 1 1 d . . .
O2 O 0.52581(15) 0.81282(15) 0.22031(10) 0.0233(3) Uani 1 1 d . . .
N1 N 0.35056(18) 0.72481(17) 0.30335(12) 0.0221(4) Uani 1 1 d . . .
N2 N 0.33287(19) 0.63464(19) 0.44083(13) 0.0238(4) Uani 1 1 d D . .
H2 H 0.367(3) 0.573(2) 0.4829(14) 0.042(9) Uiso 1 1 d D . .
C1 C 0.4067(2) 0.6466(2) 0.36898(14) 0.0196(4) Uani 1 1 d . . .
C2 C 0.2013(3) 0.8404(3) 0.1310(2) 0.0419(7) Uani 1 1 d . . .
H2A H 0.2071 0.7517 0.1468 0.050 Uiso 1 1 calc R . .
C3 C 0.2058(5) 0.8798(4) 0.0384(3) 0.0747(14) Uani 1 1 d . . .
H3A H 0.2861 0.8284 0.0150 0.112 Uiso 1 1 calc R . .
H3B H 0.2050 0.9655 0.0228 0.112 Uiso 1 1 calc R . .
H3C H 0.1293 0.8712 0.0168 0.112 Uiso 1 1 calc R . .
C4 C 0.0820(3) 0.9130(4) 0.1738(4) 0.0808(15) Uani 1 1 d . . .
H4A H 0.0853 0.8814 0.2338 0.121 Uiso 1 1 calc R . .
H4B H 0.0031 0.9060 0.1541 0.121 Uiso 1 1 calc R . .
H4C H 0.0795 0.9991 0.1614 0.121 Uiso 1 1 calc R . .
C5 C 0.6407(2) 0.8143(2) 0.16434(18) 0.0296(5) Uani 1 1 d . . .
H5 H 0.6925 0.7286 0.1603 0.036 Uiso 1 1 calc R . .
C6 C 0.7202(3) 0.8681(3) 0.2048(3) 0.0528(9) Uani 1 1 d . . .
H6A H 0.7446 0.8166 0.2594 0.079 Uiso 1 1 calc R . .
H6B H 0.6679 0.9507 0.2111 0.079 Uiso 1 1 calc R . .
H6C H 0.7996 0.8720 0.1701 0.079 Uiso 1 1 calc R . .
C7 C 0.5994(3) 0.8881(3) 0.07913(19) 0.0451(7) Uani 1 1 d . . .
H7A H 0.5477 0.8495 0.0560 0.068 Uiso 1 1 calc R . .
H7B H 0.6775 0.8912 0.0428 0.068 Uiso 1 1 calc R . .
H7C H 0.5463 0.9714 0.0834 0.068 Uiso 1 1 calc R . .
C8 C 0.7703(2) 0.1830(2) 0.26735(16) 0.0268(5) Uani 1 1 d . . .
H8A H 0.7852 0.0997 0.3020 0.032 Uiso 1 1 calc R . .
H8B H 0.7808 0.1760 0.2085 0.032 Uiso 1 1 calc R . .
C9 C 0.8724(2) 0.2389(2) 0.28524(16) 0.0256(5) Uani 1 1 d . . .
H9A H 0.9614 0.1909 0.2685 0.031 Uiso 1 1 calc R . .
H9B H 0.8696 0.2371 0.3453 0.031 Uiso 1 1 calc R . .
C11 C 0.1988(2) 0.6969(2) 0.45557(15) 0.0239(5) Uani 1 1 d . . .
C12 C 0.1248(2) 0.6329(3) 0.51066(16) 0.0308(5) Uani 1 1 d . . .
H12 H 0.1646 0.5498 0.5359 0.037 Uiso 1 1 calc R . .
C13 C -0.0064(3) 0.6887(3) 0.52936(18) 0.0385(6) Uani 1 1 d . . .
H13 H -0.0557 0.6437 0.5671 0.046 Uiso 1 1 calc R . .
C14 C -0.0660(3) 0.8101(3) 0.4932(2) 0.0412(7) Uani 1 1 d . . .
H14 H -0.1562 0.8483 0.5052 0.049 Uiso 1 1 calc R . .
C15 C 0.0083(3) 0.8746(3) 0.4392(2) 0.0444(7) Uani 1 1 d . . .
H15 H -0.0312 0.9582 0.4152 0.053 Uiso 1 1 calc R . .
C16 C 0.1399(3) 0.8191(2) 0.41951(19) 0.0348(6) Uani 1 1 d . . .
H16 H 0.1891 0.8642 0.3818 0.042 Uiso 1 1 calc R . .
C21 C 0.5022(2) 0.2270(2) 0.23190(16) 0.0247(5) Uani 1 1 d . . .
C22 C 0.4358(3) 0.1424(2) 0.26909(17) 0.0297(5) Uani 1 1 d . . .
H22 H 0.4416 0.1080 0.3267 0.036 Uiso 1 1 calc R . .
C23 C 0.3609(3) 0.1084(3) 0.2216(2) 0.0386(6) Uani 1 1 d . . .
H23 H 0.3161 0.0507 0.2471 0.046 Uiso 1 1 calc R . .
C24 C 0.3514(3) 0.1576(3) 0.1384(2) 0.0406(7) Uani 1 1 d . . .
H24 H 0.3007 0.1333 0.1065 0.049 Uiso 1 1 calc R . .
C25 C 0.4156(3) 0.2427(3) 0.10091(19) 0.0413(7) Uani 1 1 d . . .
H25 H 0.4082 0.2773 0.0434 0.050 Uiso 1 1 calc R . .
C26 C 0.4912(3) 0.2776(2) 0.14771(17) 0.0341(6) Uani 1 1 d . . .
H26 H 0.5351 0.3360 0.1220 0.041 Uiso 1 1 calc R . .
C31 C 0.5593(2) 0.2204(2) 0.39736(15) 0.0240(5) Uani 1 1 d . . .
C32 C 0.6412(3) 0.1226(2) 0.44914(17) 0.0315(5) Uani 1 1 d . . .
H32 H 0.7247 0.0796 0.4282 0.038 Uiso 1 1 calc R . .
C33 C 0.6022(3) 0.0870(3) 0.53161(17) 0.0386(6) Uani 1 1 d . . .
H33 H 0.6594 0.0204 0.5668 0.046 Uiso 1 1 calc R . .
C34 C 0.4806(3) 0.1482(3) 0.56252(17) 0.0369(6) Uani 1 1 d . . .
H34 H 0.4537 0.1232 0.6187 0.044 Uiso 1 1 calc R . .
C35 C 0.3980(3) 0.2461(3) 0.51138(17) 0.0337(6) Uani 1 1 d . . .
H35 H 0.3139 0.2879 0.5323 0.040 Uiso 1 1 calc R . .
C36 C 0.4379(3) 0.2832(2) 0.42954(16) 0.0300(5) Uani 1 1 d . . .
H36 H 0.3820 0.3520 0.3952 0.036 Uiso 1 1 calc R . .
C41 C 0.8837(2) 0.3797(2) 0.11926(14) 0.0219(5) Uani 1 1 d . . .
C42 C 0.8095(3) 0.4640(3) 0.05613(17) 0.0356(6) Uani 1 1 d . . .
H42 H 0.7354 0.5276 0.0695 0.043 Uiso 1 1 calc R . .
C43 C 0.8427(3) 0.4562(3) -0.02626(18) 0.0439(7) Uani 1 1 d . . .
H43 H 0.7907 0.5141 -0.0686 0.053 Uiso 1 1 calc R . .
C44 C 0.9499(3) 0.3654(3) -0.04700(17) 0.0360(6) Uani 1 1 d . . .
H44 H 0.9728 0.3607 -0.1034 0.043 Uiso 1 1 calc R . .
C45 C 1.0242(3) 0.2810(3) 0.01503(18) 0.0379(6) Uani 1 1 d . . .
H45 H 1.0987 0.2182 0.0011 0.045 Uiso 1 1 calc R . .
C46 C 0.9911(3) 0.2870(3) 0.09751(17) 0.0335(6) Uani 1 1 d . . .
H46 H 1.0421 0.2273 0.1396 0.040 Uiso 1 1 calc R . .
C51 C 0.9573(2) 0.4576(2) 0.25429(14) 0.0217(5) Uani 1 1 d . . .
C52 C 1.0923(2) 0.4091(2) 0.23847(16) 0.0291(5) Uani 1 1 d . . .
H52 H 1.1250 0.3395 0.2139 0.035 Uiso 1 1 calc R . .
C53 C 1.1786(2) 0.4630(3) 0.25884(17) 0.0327(6) Uani 1 1 d . . .
H53 H 1.2700 0.4307 0.2472 0.039 Uiso 1 1 calc R . .
C54 C 1.1324(3) 0.5630(3) 0.29578(16) 0.0323(6) Uani 1 1 d . . .
H54 H 1.1919 0.5993 0.3095 0.039 Uiso 1 1 calc R . .
C55 C 0.9986(3) 0.6104(2) 0.31286(18) 0.0324(6) Uani 1 1 d . . .
H55 H 0.9666 0.6785 0.3390 0.039 Uiso 1 1 calc R . .
C56 C 0.9116(2) 0.5580(2) 0.29157(16) 0.0268(5) Uani 1 1 d . . .
H56 H 0.8201 0.5913 0.3027 0.032 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
Cu1 P3 2.2826(6) . ?
Cu1 S2 2.2937(6) . ?
Cu1 P2 2.3046(6) . ?
Cu1 S1 2.3144(6) . ?
S1 P1 1.9824(8) . ?
S2 C1 1.741(2) . ?
P1 O2 1.5768(15) . ?
P1 O1 1.5895(16) . ?
P1 N1 1.607(2) . ?
P2 C31 1.823(2) . ?
P2 C21 1.829(2) . ?
P2 C8 1.856(3) . ?
P3 C51 1.829(2) . ?
P3 C41 1.835(2) . ?
P3 C9 1.847(2) . ?
O1 C2 1.460(3) . ?
O2 C5 1.458(3) . ?
N1 C1 1.320(3) . ?
N2 C1 1.357(3) . ?
N2 C11 1.417(3) . ?
N2 H2 0.902(10) . ?
C2 C4 1.501(6) . ?
C2 C3 1.501(5) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.507(4) . ?
C5 C7 1.514(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.538(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.389(4) . ?
C11 C16 1.394(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.390(4) . ?
C21 C22 1.396(3) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.386(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C46 1.393(4) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.388(3) . ?
C51 C52 1.400(3) . ?
C52 C53 1.391(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

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
P3 Cu1 S2 113.96(2) . . ?
P3 Cu1 P2 89.17(2) . . ?
S2 Cu1 P2 109.15(2) . . ?
P3 Cu1 S1 118.50(2) . . ?
S2 Cu1 S1 108.53(2) . . ?
P2 Cu1 S1 116.32(2) . . ?
P1 S1 Cu1 96.43(3) . . ?
C1 S2 Cu1 105.64(8) . . ?
O2 P1 O1 101.10(9) . . ?
O2 P1 N1 106.41(10) . . ?
O1 P1 N1 105.23(10) . . ?
O2 P1 S1 115.49(7) . . ?
O1 P1 S1 109.16(7) . . ?
N1 P1 S1 117.72(8) . . ?
C31 P2 C21 103.53(11) . . ?
C31 P2 C8 106.14(12) . . ?
C21 P2 C8 102.64(11) . . ?
C31 P2 Cu1 116.30(8) . . ?
C21 P2 Cu1 122.63(8) . . ?
C8 P2 Cu1 103.76(8) . . ?
C51 P3 C41 104.29(10) . . ?
C51 P3 C9 105.17(11) . . ?
C41 P3 C9 102.91(11) . . ?
C51 P3 Cu1 122.74(8) . . ?
C41 P3 Cu1 117.11(8) . . ?
C9 P3 Cu1 102.22(8) . . ?
C2 O1 P1 121.39(15) . . ?
C5 O2 P1 125.32(15) . . ?
C1 N1 P1 125.31(17) . . ?
C1 N2 C11 127.9(2) . . ?
C1 N2 H2 118(2) . . ?
C11 N2 H2 114(2) . . ?
N1 C1 N2 118.2(2) . . ?
N1 C1 S2 127.05(18) . . ?
N2 C1 S2 114.73(17) . . ?
O1 C2 C4 107.5(3) . . ?
O1 C2 C3 106.6(2) . . ?
C4 C2 C3 114.2(3) . . ?
O1 C2 H2A 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 105.1(2) . . ?
O2 C5 C7 110.3(2) . . ?
C6 C5 C7 112.9(3) . . ?
O2 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C7 C5 H5 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P2 111.05(16) . . ?
C9 C8 H8A 109.4 . . ?
P2 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
P2 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 P3 108.64(17) . . ?
C8 C9 H9A 110.0 . . ?
P3 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
P3 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
C12 C11 C16 119.2(2) . . ?
C12 C11 N2 117.6(2) . . ?
C16 C11 N2 123.2(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 P2 117.60(19) . . ?
C22 C21 P2 123.05(19) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 P2 124.6(2) . . ?
C36 C31 P2 116.49(19) . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C41 C46 118.1(2) . . ?
C42 C41 P3 117.87(18) . . ?
C46 C41 P3 123.99(19) . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C56 C51 C52 119.2(2) . . ?
C56 C51 P3 117.14(17) . . ?
C52 C51 P3 123.67(18) . . ?
C53 C52 C51 119.9(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.6(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.8(2) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 119.9(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.6(2) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?

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
P3 Cu1 S1 P1 -120.38(3) . . . . ?
S2 Cu1 S1 P1 11.64(3) . . . . ?
P2 Cu1 S1 P1 135.13(3) . . . . ?
P3 Cu1 S2 C1 162.19(8) . . . . ?
P2 Cu1 S2 C1 -99.90(8) . . . . ?
S1 Cu1 S2 C1 27.79(8) . . . . ?
Cu1 S1 P1 O2 71.20(8) . . . . ?
Cu1 S1 P1 O1 -175.76(7) . . . . ?
Cu1 S1 P1 N1 -55.96(9) . . . . ?
P3 Cu1 P2 C31 114.40(9) . . . . ?
S2 Cu1 P2 C31 -0.75(9) . . . . ?
S1 Cu1 P2 C31 -123.91(9) . . . . ?
P3 Cu1 P2 C21 -116.83(10) . . . . ?
S2 Cu1 P2 C21 128.03(10) . . . . ?
S1 Cu1 P2 C21 4.86(10) . . . . ?
P3 Cu1 P2 C8 -1.72(9) . . . . ?
S2 Cu1 P2 C8 -116.87(9) . . . . ?
S1 Cu1 P2 C8 119.96(9) . . . . ?
S2 Cu1 P3 C51 -29.27(9) . . . . ?
P2 Cu1 P3 C51 -139.91(9) . . . . ?
S1 Cu1 P3 C51 100.31(9) . . . . ?
S2 Cu1 P3 C41 -160.48(8) . . . . ?
P2 Cu1 P3 C41 88.88(8) . . . . ?
S1 Cu1 P3 C41 -30.90(9) . . . . ?
S2 Cu1 P3 C9 87.96(8) . . . . ?
P2 Cu1 P3 C9 -22.69(8) . . . . ?
S1 Cu1 P3 C9 -142.47(8) . . . . ?
O2 P1 O1 C2 176.0(2) . . . . ?
N1 P1 O1 C2 -73.4(2) . . . . ?
S1 P1 O1 C2 53.8(2) . . . . ?
O1 P1 O2 C5 -92.43(19) . . . . ?
N1 P1 O2 C5 157.88(18) . . . . ?
S1 P1 O2 C5 25.2(2) . . . . ?
O2 P1 N1 C1 -68.4(2) . . . . ?
O1 P1 N1 C1 -175.15(18) . . . . ?
S1 P1 N1 C1 63.0(2) . . . . ?
P1 N1 C1 N2 -178.33(16) . . . . ?
P1 N1 C1 S2 1.8(3) . . . . ?
C11 N2 C1 N1 0.0(3) . . . . ?
C11 N2 C1 S2 179.88(18) . . . . ?
Cu1 S2 C1 N1 -43.8(2) . . . . ?
Cu1 S2 C1 N2 136.35(15) . . . . ?
P1 O1 C2 C4 114.1(3) . . . . ?
P1 O1 C2 C3 -123.0(3) . . . . ?
P1 O2 C5 C6 -171.19(19) . . . . ?
P1 O2 C5 C7 66.8(3) . . . . ?
C31 P2 C8 C9 -90.38(18) . . . . ?
C21 P2 C8 C9 161.30(17) . . . . ?
Cu1 P2 C8 C9 32.70(18) . . . . ?
P2 C8 C9 P3 -54.6(2) . . . . ?
C51 P3 C9 C8 178.13(17) . . . . ?
C41 P3 C9 C8 -72.93(18) . . . . ?
Cu1 P3 C9 C8 48.93(17) . . . . ?
C1 N2 C11 C12 145.1(2) . . . . ?
C1 N2 C11 C16 -36.9(4) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
N2 C11 C12 C13 178.7(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C11 -0.9(5) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
N2 C11 C16 C15 -178.1(3) . . . . ?
C31 P2 C21 C26 167.1(2) . . . . ?
C8 P2 C21 C26 -82.6(2) . . . . ?
Cu1 P2 C21 C26 33.1(2) . . . . ?
C31 P2 C21 C22 -11.3(2) . . . . ?
C8 P2 C21 C22 99.0(2) . . . . ?
Cu1 P2 C21 C22 -145.38(18) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
P2 C21 C22 C23 179.3(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
P2 C21 C26 C25 -179.3(2) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C21 P2 C31 C32 106.7(2) . . . . ?
C8 P2 C31 C32 -1.0(2) . . . . ?
Cu1 P2 C31 C32 -115.8(2) . . . . ?
C21 P2 C31 C36 -75.8(2) . . . . ?
C8 P2 C31 C36 176.49(18) . . . . ?
Cu1 P2 C31 C36 61.7(2) . . . . ?
C36 C31 C32 C33 0.7(4) . . . . ?
P2 C31 C32 C33 178.1(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C31 2.0(4) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
P2 C31 C36 C35 -179.61(19) . . . . ?
C51 P3 C41 C42 -105.8(2) . . . . ?
C9 P3 C41 C42 144.6(2) . . . . ?
Cu1 P3 C41 C42 33.5(2) . . . . ?
C51 P3 C41 C46 73.7(2) . . . . ?
C9 P3 C41 C46 -35.9(2) . . . . ?
Cu1 P3 C41 C46 -147.10(19) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?
P3 C41 C42 C43 179.0(2) . . . . ?
C41 C42 C43 C44 -0.4(5) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C44 C45 C46 C41 -1.2(4) . . . . ?
C42 C41 C46 C45 1.3(4) . . . . ?
P3 C41 C46 C45 -178.1(2) . . . . ?
C41 P3 C51 C56 132.32(19) . . . . ?
C9 P3 C51 C56 -119.7(2) . . . . ?
Cu1 P3 C51 C56 -4.0(2) . . . . ?
C41 P3 C51 C52 -46.1(2) . . . . ?
C9 P3 C51 C52 61.8(2) . . . . ?
Cu1 P3 C51 C52 177.61(17) . . . . ?
C56 C51 C52 C53 -1.1(4) . . . . ?
P3 C51 C52 C53 177.3(2) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C53 C54 C55 C56 -0.9(4) . . . . ?
C52 C51 C56 C55 0.2(4) . . . . ?
P3 C51 C56 C55 -178.3(2) . . . . ?
C54 C55 C56 C51 0.8(4) . . . . ?

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 H2 S2 0.902(10) 2.526(14) 3.400(2) 163(3) 2_666

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064

# Attachment 'Complex20.cif'

data_safin38
_database_code_depnum_ccdc_archive 'CCDC 730352'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 Cu N2 O2 P3 S2'
_chemical_formula_sum            'C42 H50 Cu N2 O2 P3 S2'
_chemical_formula_weight         835.41

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'
Cu Cu 0.3201 1.2651 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7625(5)
_cell_length_b                   28.9176(12)
_cell_length_c                   22.7401(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.515(3)
_cell_angle_gamma                90.00
_cell_volume                     8338.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22306
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      25.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49783
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.03
_reflns_number_total             14692
_reflns_number_gt                8713
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_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)+(0.0302P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14692
_refine_ls_number_parameters     957
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 -0.03846(4) 0.35043(2) 0.69856(3) 0.01914(15) Uani 1 1 d . . .
S1 S 0.11528(9) 0.30737(5) 0.69110(7) 0.0248(3) Uani 1 1 d . . .
S2 S -0.00242(8) 0.42904(5) 0.69142(6) 0.0200(3) Uani 1 1 d . . .
P1 P 0.19429(9) 0.35979(5) 0.66217(6) 0.0183(3) Uani 1 1 d . . .
P2 P -0.17953(9) 0.32109(5) 0.63959(6) 0.0181(3) Uani 1 1 d . . .
P3 P -0.11327(9) 0.32742(5) 0.78236(6) 0.0184(3) Uani 1 1 d . . .
O1 O 0.1488(2) 0.37111(13) 0.59600(17) 0.0244(8) Uani 1 1 d . . .
O2 O 0.3119(2) 0.34625(13) 0.65330(17) 0.0227(8) Uani 1 1 d . . .
N1 N 0.2054(3) 0.40383(15) 0.7056(2) 0.0197(10) Uani 1 1 d . . .
N2 N 0.1536(3) 0.45613(16) 0.7707(2) 0.0209(10) Uani 1 1 d D . .
H2 H 0.110(4) 0.4776(14) 0.781(3) 0.025 Uiso 1 1 d D . .
C1 C 0.1290(3) 0.42873(18) 0.7235(2) 0.0185(11) Uani 1 1 d . . .
C2 C 0.1690(4) 0.4148(2) 0.5681(3) 0.0301(14) Uani 1 1 d . . .
H2B H 0.1754 0.4396 0.5990 0.036 Uiso 1 1 calc R . .
C3 C 0.0732(5) 0.4246(3) 0.5249(3) 0.0468(18) Uani 1 1 d . . .
H3A H 0.0604 0.3985 0.4976 0.070 Uiso 1 1 calc R . .
H3B H 0.0851 0.4527 0.5025 0.070 Uiso 1 1 calc R . .
H3C H 0.0118 0.4290 0.5466 0.070 Uiso 1 1 calc R . .
C4 C 0.2687(5) 0.4132(3) 0.5397(4) 0.054(2) Uani 1 1 d . . .
H4A H 0.3285 0.4087 0.5702 0.082 Uiso 1 1 calc R . .
H4B H 0.2775 0.4423 0.5188 0.082 Uiso 1 1 calc R . .
H4C H 0.2655 0.3874 0.5115 0.082 Uiso 1 1 calc R . .
C5 C 0.3888(4) 0.33538(19) 0.7039(2) 0.0221(12) Uani 1 1 d . . .
H5 H 0.3511 0.3268 0.7386 0.026 Uiso 1 1 calc R . .
C6 C 0.4515(4) 0.29464(19) 0.6862(3) 0.0290(14) Uani 1 1 d . . .
H6A H 0.4038 0.2688 0.6750 0.043 Uiso 1 1 calc R . .
H6B H 0.5027 0.2854 0.7195 0.043 Uiso 1 1 calc R . .
H6C H 0.4888 0.3032 0.6524 0.043 Uiso 1 1 calc R . .
C7 C 0.4572(4) 0.3773(2) 0.7191(3) 0.0373(16) Uani 1 1 d . . .
H7A H 0.4960 0.3850 0.6856 0.056 Uiso 1 1 calc R . .
H7B H 0.5073 0.3706 0.7540 0.056 Uiso 1 1 calc R . .
H7C H 0.4127 0.4036 0.7276 0.056 Uiso 1 1 calc R . .
C8 C -0.2540(3) 0.28982(19) 0.6917(2) 0.0203(12) Uani 1 1 d . . .
H8A H -0.3282 0.2863 0.6742 0.024 Uiso 1 1 calc R . .
H8B H -0.2236 0.2585 0.6988 0.024 Uiso 1 1 calc R . .
C9 C -0.2508(3) 0.31579(19) 0.7509(3) 0.0218(12) Uani 1 1 d . . .
H9A H -0.2864 0.2970 0.7792 0.026 Uiso 1 1 calc R . .
H9B H -0.2894 0.3454 0.7446 0.026 Uiso 1 1 calc R . .
C11 C 0.2579(4) 0.45500(19) 0.8036(2) 0.0209(12) Uani 1 1 d . . .
C12 C 0.3323(4) 0.48706(19) 0.7892(2) 0.0230(12) Uani 1 1 d . . .
C13 C 0.4351(4) 0.4834(2) 0.8194(3) 0.0253(13) Uani 1 1 d . . .
H13 H 0.4879 0.5047 0.8107 0.030 Uiso 1 1 calc R . .
C14 C 0.4601(4) 0.4494(2) 0.8613(3) 0.0257(13) Uani 1 1 d . . .
C15 C 0.3824(4) 0.4186(2) 0.8750(3) 0.0265(13) Uani 1 1 d . . .
H15 H 0.3992 0.3956 0.9044 0.032 Uiso 1 1 calc R . .
C16 C 0.2794(4) 0.4213(2) 0.8459(3) 0.0231(12) Uani 1 1 d . . .
C17 C 0.3043(4) 0.5240(2) 0.7440(3) 0.0363(15) Uani 1 1 d . . .
H17A H 0.2673 0.5101 0.7082 0.054 Uiso 1 1 calc R . .
H17B H 0.3688 0.5392 0.7343 0.054 Uiso 1 1 calc R . .
H17C H 0.2584 0.5469 0.7600 0.054 Uiso 1 1 calc R . .
C18 C 0.5733(4) 0.4449(3) 0.8915(3) 0.0408(17) Uani 1 1 d . . .
H18A H 0.6144 0.4254 0.8673 0.061 Uiso 1 1 calc R . .
H18B H 0.5723 0.4308 0.9306 0.061 Uiso 1 1 calc R . .
H18C H 0.6057 0.4756 0.8960 0.061 Uiso 1 1 calc R . .
C19 C 0.1984(4) 0.3863(2) 0.8595(3) 0.0363(15) Uani 1 1 d . . .
H19A H 0.1349 0.4024 0.8691 0.054 Uiso 1 1 calc R . .
H19B H 0.2270 0.3674 0.8934 0.054 Uiso 1 1 calc R . .
H19C H 0.1805 0.3664 0.8250 0.054 Uiso 1 1 calc R . .
C21 C -0.1630(4) 0.2782(2) 0.5830(2) 0.0236(12) Uani 1 1 d . . .
C22 C -0.2281(5) 0.2396(2) 0.5731(3) 0.0308(13) Uani 1 1 d . . .
H22 H -0.2840 0.2350 0.5968 0.037 Uiso 1 1 calc R . .
C23 C -0.2124(6) 0.2080(2) 0.5295(3) 0.0441(17) Uani 1 1 d . . .
H23 H -0.2573 0.1818 0.5231 0.053 Uiso 1 1 calc R . .
C24 C -0.1303(7) 0.2146(3) 0.4949(4) 0.060(2) Uani 1 1 d . . .
H24 H -0.1188 0.1930 0.4648 0.072 Uiso 1 1 calc R . .
C25 C -0.0658(6) 0.2528(3) 0.5047(4) 0.057(2) Uani 1 1 d . . .
H25 H -0.0102 0.2575 0.4809 0.069 Uiso 1 1 calc R . .
C26 C -0.0809(5) 0.2841(2) 0.5482(3) 0.0388(15) Uani 1 1 d . . .
H26 H -0.0350 0.3099 0.5547 0.047 Uiso 1 1 calc R . .
C31 C -0.2785(4) 0.3601(2) 0.6015(3) 0.0234(12) Uani 1 1 d . . .
C32 C -0.2605(4) 0.4072(2) 0.6018(3) 0.0264(14) Uani 1 1 d . . .
H32 H -0.1960 0.4191 0.6209 0.032 Uiso 1 1 calc R . .
C33 C -0.3356(5) 0.4373(2) 0.5746(3) 0.0344(14) Uani 1 1 d . . .
H33 H -0.3229 0.4696 0.5761 0.041 Uiso 1 1 calc R . .
C34 C -0.4277(5) 0.4207(3) 0.5455(3) 0.0373(17) Uani 1 1 d . . .
H34 H -0.4789 0.4414 0.5269 0.045 Uiso 1 1 calc R . .
C35 C -0.4458(4) 0.3732(3) 0.5436(3) 0.0386(16) Uani 1 1 d . . .
H35 H -0.5095 0.3617 0.5232 0.046 Uiso 1 1 calc R . .
C36 C -0.3733(4) 0.3429(2) 0.5704(3) 0.0291(13) Uani 1 1 d . . .
H36 H -0.3862 0.3105 0.5684 0.035 Uiso 1 1 calc R . .
C41 C -0.0669(4) 0.2738(2) 0.8178(3) 0.0264(13) Uani 1 1 d . . .
C42 C 0.0391(4) 0.2730(2) 0.8434(3) 0.0297(14) Uani 1 1 d . . .
H42 H 0.0816 0.2998 0.8418 0.036 Uiso 1 1 calc R . .
C43 C 0.0817(5) 0.2334(2) 0.8708(3) 0.0375(16) Uani 1 1 d . . .
H43 H 0.1527 0.2335 0.8885 0.045 Uiso 1 1 calc R . .
C44 C 0.0228(5) 0.1942(2) 0.8726(3) 0.0386(15) Uani 1 1 d . . .
H44 H 0.0536 0.1671 0.8908 0.046 Uiso 1 1 calc R . .
C45 C -0.0811(5) 0.1936(2) 0.8481(3) 0.0362(15) Uani 1 1 d . . .
H45 H -0.1225 0.1664 0.8499 0.043 Uiso 1 1 calc R . .
C46 C -0.1243(4) 0.2330(2) 0.8211(3) 0.0269(13) Uani 1 1 d . . .
H46 H -0.1958 0.2324 0.8041 0.032 Uiso 1 1 calc R . .
C51 C -0.1309(3) 0.3644(2) 0.8457(2) 0.0206(12) Uani 1 1 d . . .
C52 C -0.0968(4) 0.4104(2) 0.8441(3) 0.0233(12) Uani 1 1 d . . .
H52 H -0.0647 0.4217 0.8112 0.028 Uiso 1 1 calc R . .
C53 C -0.1109(4) 0.4392(2) 0.8914(3) 0.0335(15) Uani 1 1 d . . .
H53 H -0.0858 0.4701 0.8913 0.040 Uiso 1 1 calc R . .
C54 C -0.1602(4) 0.4241(2) 0.9384(3) 0.0312(15) Uani 1 1 d . . .
H54 H -0.1718 0.4448 0.9695 0.037 Uiso 1 1 calc R . .
C55 C -0.1928(4) 0.3788(2) 0.9401(3) 0.0356(15) Uani 1 1 d . . .
H55 H -0.2252 0.3682 0.9732 0.043 Uiso 1 1 calc R . .
C56 C -0.1794(4) 0.3484(2) 0.8945(3) 0.0274(13) Uani 1 1 d . . .
H56 H -0.2025 0.3173 0.8960 0.033 Uiso 1 1 calc R . .
Cu1A Cu 0.46602(4) 0.13094(2) 0.70142(3) 0.01996(15) Uani 1 1 d . . .
S1A S 0.62054(9) 0.17369(5) 0.69503(7) 0.0238(3) Uani 1 1 d . . .
S2A S 0.50145(8) 0.05231(5) 0.69486(6) 0.0202(3) Uani 1 1 d . . .
P1A P 0.69935(9) 0.12133(5) 0.66554(6) 0.0172(3) Uani 1 1 d . . .
P2A P 0.32540(9) 0.15982(5) 0.64188(6) 0.0185(3) Uani 1 1 d . . .
P3A P 0.39024(9) 0.15487(5) 0.78434(6) 0.0189(3) Uani 1 1 d . . .
O1A O 0.6535(2) 0.11119(13) 0.59892(16) 0.0218(8) Uani 1 1 d . . .
O2A O 0.8165(2) 0.13504(13) 0.65664(16) 0.0207(8) Uani 1 1 d . . .
N1A N 0.7102(3) 0.07679(15) 0.7078(2) 0.0186(9) Uani 1 1 d . . .
N2A N 0.6583(3) 0.02486(16) 0.7730(2) 0.0226(10) Uani 1 1 d D . .
H2A H 0.612(3) 0.0044(15) 0.782(3) 0.027 Uiso 1 1 d D . .
C1A C 0.6334(3) 0.05218(18) 0.7265(2) 0.0182(11) Uani 1 1 d . . .
C2A C 0.6688(4) 0.0660(2) 0.5709(3) 0.0279(13) Uani 1 1 d . . .
H2A1 H 0.6714 0.0410 0.6013 0.033 Uiso 1 1 calc R . .
C3A C 0.5738(5) 0.0595(3) 0.5260(3) 0.0499(19) Uani 1 1 d . . .
H3A1 H 0.5100 0.0586 0.5462 0.075 Uiso 1 1 calc R . .
H3A2 H 0.5805 0.0304 0.5047 0.075 Uiso 1 1 calc R . .
H3A3 H 0.5690 0.0853 0.4979 0.075 Uiso 1 1 calc R . .
C4A C 0.7717(5) 0.0670(3) 0.5432(4) 0.051(2) Uani 1 1 d . . .
H4A1 H 0.7696 0.0922 0.5143 0.077 Uiso 1 1 calc R . .
H4A2 H 0.7812 0.0375 0.5233 0.077 Uiso 1 1 calc R . .
H4A3 H 0.8306 0.0719 0.5741 0.077 Uiso 1 1 calc R . .
C5A C 0.8936(4) 0.14589(19) 0.7085(2) 0.0206(11) Uani 1 1 d . . .
H5A H 0.8554 0.1540 0.7431 0.025 Uiso 1 1 calc R . .
C6A C 0.9554(4) 0.1874(2) 0.6909(3) 0.0282(13) Uani 1 1 d . . .
H6A1 H 1.0068 0.1966 0.7242 0.042 Uiso 1 1 calc R . .
H6A2 H 0.9070 0.2132 0.6803 0.042 Uiso 1 1 calc R . .
H6A3 H 0.9925 0.1794 0.6568 0.042 Uiso 1 1 calc R . .
C7A C 0.9613(4) 0.1040(2) 0.7229(3) 0.0359(15) Uani 1 1 d . . .
H7A1 H 1.0006 0.0968 0.6895 0.054 Uiso 1 1 calc R . .
H7A2 H 0.9165 0.0776 0.7306 0.054 Uiso 1 1 calc R . .
H7A3 H 1.0109 0.1102 0.7582 0.054 Uiso 1 1 calc R . .
C8A C 0.2495(3) 0.19155(18) 0.6939(2) 0.0189(11) Uani 1 1 d . . .
H8A1 H 0.2793 0.2230 0.7005 0.023 Uiso 1 1 calc R . .
H8A2 H 0.1753 0.1948 0.6762 0.023 Uiso 1 1 calc R . .
C9A C 0.2527(3) 0.16634(19) 0.7530(2) 0.0202(11) Uani 1 1 d . . .
H9A1 H 0.2140 0.1367 0.7473 0.024 Uiso 1 1 calc R . .
H9A2 H 0.2174 0.1854 0.7811 0.024 Uiso 1 1 calc R . .
C11A C 0.7616(4) 0.02596(18) 0.8056(3) 0.0209(12) Uani 1 1 d . . .
C12A C 0.8370(4) -0.00613(19) 0.7927(3) 0.0225(12) Uani 1 1 d . . .
C13A C 0.9383(4) -0.0029(2) 0.8228(3) 0.0282(13) Uani 1 1 d . . .
H13A H 0.9904 -0.0247 0.8144 0.034 Uiso 1 1 calc R . .
C14A C 0.9648(4) 0.0310(2) 0.8643(3) 0.0286(13) Uani 1 1 d . . .
C15A C 0.8877(4) 0.0620(2) 0.8772(3) 0.0280(13) Uani 1 1 d . . .
H15A H 0.9050 0.0850 0.9066 0.034 Uiso 1 1 calc R . .
C16A C 0.7851(4) 0.06034(19) 0.8482(3) 0.0231(12) Uani 1 1 d . . .
C17A C 0.8094(4) -0.0433(2) 0.7475(3) 0.0351(15) Uani 1 1 d . . .
H17D H 0.7581 -0.0645 0.7618 0.053 Uiso 1 1 calc R . .
H17E H 0.8732 -0.0604 0.7407 0.053 Uiso 1 1 calc R . .
H17F H 0.7787 -0.0292 0.7103 0.053 Uiso 1 1 calc R . .
C18A C 1.0756(4) 0.0346(3) 0.8959(3) 0.0492(19) Uani 1 1 d . . .
H18D H 1.0738 0.0299 0.9384 0.074 Uiso 1 1 calc R . .
H18E H 1.1044 0.0652 0.8890 0.074 Uiso 1 1 calc R . .
H18F H 1.1202 0.0108 0.8806 0.074 Uiso 1 1 calc R . .
C19A C 0.7038(4) 0.0952(2) 0.8605(3) 0.0352(15) Uani 1 1 d . . .
H19D H 0.6748 0.1100 0.8234 0.053 Uiso 1 1 calc R . .
H19E H 0.7364 0.1188 0.8878 0.053 Uiso 1 1 calc R . .
H19F H 0.6470 0.0798 0.8785 0.053 Uiso 1 1 calc R . .
C21A C 0.3422(4) 0.2028(2) 0.5850(3) 0.0260(12) Uani 1 1 d . . .
C22A C 0.2712(5) 0.2389(2) 0.5703(3) 0.0360(15) Uani 1 1 d . . .
H22A H 0.2109 0.2421 0.5910 0.043 Uiso 1 1 calc R . .
C23A C 0.2877(6) 0.2697(3) 0.5263(4) 0.052(2) Uani 1 1 d . . .
H23A H 0.2387 0.2940 0.5165 0.062 Uiso 1 1 calc R . .
C24A C 0.3756(7) 0.2655(3) 0.4962(4) 0.060(2) Uani 1 1 d . . .
H24A H 0.3864 0.2868 0.4658 0.072 Uiso 1 1 calc R . .
C25A C 0.4461(6) 0.2312(3) 0.5099(3) 0.051(2) Uani 1 1 d . . .
H25A H 0.5065 0.2290 0.4892 0.062 Uiso 1 1 calc R . .
C26A C 0.4311(4) 0.1987(2) 0.5545(3) 0.0357(15) Uani 1 1 d . . .
H26A H 0.4804 0.1744 0.5636 0.043 Uiso 1 1 calc R . .
C31A C 0.2266(4) 0.1207(2) 0.6044(3) 0.0207(12) Uani 1 1 d . . .
C32A C 0.2480(4) 0.0739(2) 0.6036(3) 0.0279(13) Uani 1 1 d . . .
H32A H 0.3141 0.0628 0.6216 0.033 Uiso 1 1 calc R . .
C33A C 0.1738(5) 0.0426(2) 0.5768(3) 0.0339(14) Uani 1 1 d . . .
H33A H 0.1895 0.0105 0.5761 0.041 Uiso 1 1 calc R . .
C34A C 0.0761(5) 0.0590(2) 0.5510(3) 0.0368(16) Uani 1 1 d . . .
H34A H 0.0246 0.0379 0.5336 0.044 Uiso 1 1 calc R . .
C35A C 0.0547(4) 0.1052(3) 0.5508(3) 0.0355(16) Uani 1 1 d . . .
H35A H -0.0115 0.1162 0.5329 0.043 Uiso 1 1 calc R . .
C36A C 0.1301(4) 0.1365(2) 0.5769(3) 0.0299(14) Uani 1 1 d . . .
H36A H 0.1152 0.1687 0.5757 0.036 Uiso 1 1 calc R . .
C41A C 0.3721(4) 0.1193(2) 0.8487(3) 0.0214(12) Uani 1 1 d . . .
C42A C 0.4039(4) 0.0731(2) 0.8491(3) 0.0260(13) Uani 1 1 d . . .
H42A H 0.4375 0.0613 0.8171 0.031 Uiso 1 1 calc R . .
C43A C 0.3870(4) 0.0446(2) 0.8955(3) 0.0321(14) Uani 1 1 d . . .
H43A H 0.4075 0.0130 0.8952 0.039 Uiso 1 1 calc R . .
C44A C 0.3399(4) 0.0622(2) 0.9428(3) 0.0340(15) Uani 1 1 d . . .
H44A H 0.3288 0.0425 0.9750 0.041 Uiso 1 1 calc R . .
C45A C 0.3091(4) 0.1079(2) 0.9438(3) 0.0337(15) Uani 1 1 d . . .
H45A H 0.2762 0.1195 0.9762 0.040 Uiso 1 1 calc R . .
C46A C 0.3265(4) 0.1366(2) 0.8971(3) 0.0313(14) Uani 1 1 d . . .
H46A H 0.3071 0.1683 0.8980 0.038 Uiso 1 1 calc R . .
C51A C 0.4376(4) 0.20951(18) 0.8181(3) 0.0211(12) Uani 1 1 d . . .
C52A C 0.3762(5) 0.2492(2) 0.8202(3) 0.0298(14) Uani 1 1 d . . .
H52A H 0.3038 0.2488 0.8049 0.036 Uiso 1 1 calc R . .
C53A C 0.4225(5) 0.2896(2) 0.8451(3) 0.0327(14) Uani 1 1 d . . .
H53A H 0.3810 0.3168 0.8457 0.039 Uiso 1 1 calc R . .
C54A C 0.5264(5) 0.2909(2) 0.8689(3) 0.0356(15) Uani 1 1 d . . .
H54A H 0.5559 0.3185 0.8863 0.043 Uiso 1 1 calc R . .
C55A C 0.5878(4) 0.2513(2) 0.8669(3) 0.0365(16) Uani 1 1 d . . .
H55A H 0.6599 0.2516 0.8830 0.044 Uiso 1 1 calc R . .
C56A C 0.5431(4) 0.2112(2) 0.8414(3) 0.0315(14) Uani 1 1 d . . .
H56A H 0.5856 0.1844 0.8399 0.038 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
Cu1 P2 2.2829(13) . ?
Cu1 P3 2.3236(16) . ?
Cu1 S2 2.3288(15) . ?
Cu1 S1 2.3461(13) . ?
S1 P1 1.974(2) . ?
S2 C1 1.752(4) . ?
P1 O1 1.584(4) . ?
P1 O2 1.586(3) . ?
P1 N1 1.608(5) . ?
P2 C21 1.817(6) . ?
P2 C31 1.837(5) . ?
P2 C8 1.838(5) . ?
P3 C41 1.816(6) . ?
P3 C51 1.828(6) . ?
P3 C9 1.850(5) . ?
O1 C2 1.450(7) . ?
O2 C5 1.460(6) . ?
N1 C1 1.312(7) . ?
N2 C1 1.343(7) . ?
N2 C11 1.452(6) . ?
N2 H2 0.879(10) . ?
C2 C4 1.491(9) . ?
C2 C3 1.505(8) . ?
C2 H2B 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.505(7) . ?
C5 C7 1.512(8) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.538(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C16 1.374(8) . ?
C11 C12 1.393(8) . ?
C12 C13 1.414(7) . ?
C12 C17 1.496(8) . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(8) . ?
C14 C18 1.533(7) . ?
C15 C16 1.405(7) . ?
C15 H15 0.9500 . ?
C16 C19 1.504(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.393(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.379(8) . ?
C31 C36 1.420(7) . ?
C32 C33 1.387(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.393(8) . ?
C41 C42 1.411(8) . ?
C42 C43 1.385(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.361(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.403(8) . ?
C51 C56 1.407(8) . ?
C52 C53 1.389(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
Cu1A P2A 2.2805(14) . ?
Cu1A P3A 2.3203(15) . ?
Cu1A S2A 2.3263(15) . ?
Cu1A S1A 2.3458(13) . ?
S1A P1A 1.9766(19) . ?
S2A C1A 1.754(5) . ?
P1A O2A 1.581(3) . ?
P1A O1A 1.588(4) . ?
P1A N1A 1.604(5) . ?
P2A C21A 1.825(6) . ?
P2A C31A 1.830(5) . ?
P2A C8A 1.854(5) . ?
P3A C41A 1.825(6) . ?
P3A C51A 1.829(6) . ?
P3A C9A 1.847(5) . ?
O1A C2A 1.476(7) . ?
O2A C5A 1.481(6) . ?
N1A C1A 1.320(6) . ?
N2A C1A 1.329(7) . ?
N2A C11A 1.438(6) . ?
N2A H2A 0.881(10) . ?
C2A C3A 1.506(8) . ?
C2A C4A 1.520(8) . ?
C2A H2A1 1.0000 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A C7A 1.504(8) . ?
C5A C6A 1.516(7) . ?
C5A H5A 1.0000 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.527(8) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C11A C12A 1.392(7) . ?
C11A C16A 1.396(8) . ?
C12A C13A 1.396(7) . ?
C12A C17A 1.501(8) . ?
C13A C14A 1.378(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.387(8) . ?
C14A C18A 1.514(7) . ?
C15A C16A 1.399(7) . ?
C15A H15A 0.9500 . ?
C16A C19A 1.497(8) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21A C22A 1.396(9) . ?
C21A C26A 1.400(8) . ?
C22A C23A 1.374(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.384(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.350(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.413(10) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.382(8) . ?
C31A C36A 1.394(8) . ?
C32A C33A 1.400(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.398(9) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.364(9) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.402(8) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C46A 1.394(8) . ?
C41A C42A 1.395(8) . ?
C42A C43A 1.376(9) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.388(9) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.378(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.387(9) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.392(7) . ?
C51A C52A 1.393(8) . ?
C52A C53A 1.400(9) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.374(9) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.393(9) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.388(9) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?

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
P2 Cu1 P3 90.30(5) . . ?
P2 Cu1 S2 118.08(5) . . ?
P3 Cu1 S2 116.08(6) . . ?
P2 Cu1 S1 111.75(6) . . ?
P3 Cu1 S1 109.40(5) . . ?
S2 Cu1 S1 109.85(5) . . ?
P1 S1 Cu1 94.57(7) . . ?
C1 S2 Cu1 98.82(18) . . ?
O1 P1 O2 100.4(2) . . ?
O1 P1 N1 114.6(2) . . ?
O2 P1 N1 104.8(2) . . ?
O1 P1 S1 109.22(15) . . ?
O2 P1 S1 112.30(16) . . ?
N1 P1 S1 114.58(18) . . ?
C21 P2 C31 102.4(3) . . ?
C21 P2 C8 103.4(3) . . ?
C31 P2 C8 103.2(2) . . ?
C21 P2 Cu1 121.52(17) . . ?
C31 P2 Cu1 120.19(19) . . ?
C8 P2 Cu1 103.61(16) . . ?
C41 P3 C51 102.3(3) . . ?
C41 P3 C9 105.3(3) . . ?
C51 P3 C9 102.4(2) . . ?
C41 P3 Cu1 117.71(19) . . ?
C51 P3 Cu1 125.30(19) . . ?
C9 P3 Cu1 101.23(19) . . ?
C2 O1 P1 122.1(3) . . ?
C5 O2 P1 120.9(3) . . ?
C1 N1 P1 127.4(3) . . ?
C1 N2 C11 121.1(4) . . ?
C1 N2 H2 121(4) . . ?
C11 N2 H2 117(4) . . ?
N1 C1 N2 117.2(4) . . ?
N1 C1 S2 125.7(4) . . ?
N2 C1 S2 117.1(4) . . ?
O1 C2 C4 111.4(5) . . ?
O1 C2 C3 106.2(5) . . ?
C4 C2 C3 113.2(6) . . ?
O1 C2 H2B 108.7 . . ?
C4 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 106.7(4) . . ?
O2 C5 C7 109.1(5) . . ?
C6 C5 C7 112.2(4) . . ?
O2 C5 H5 109.6 . . ?
C6 C5 H5 109.6 . . ?
C7 C5 H5 109.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P2 111.1(4) . . ?
C9 C8 H8A 109.4 . . ?
P2 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
P2 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 P3 110.9(3) . . ?
C8 C9 H9A 109.5 . . ?
P3 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C16 C11 C12 123.3(5) . . ?
C16 C11 N2 118.4(5) . . ?
C12 C11 N2 118.2(5) . . ?
C11 C12 C13 117.1(5) . . ?
C11 C12 C17 121.4(5) . . ?
C13 C12 C17 121.5(5) . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 C18 120.2(5) . . ?
C15 C14 C18 120.2(5) . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 118.1(5) . . ?
C11 C16 C19 122.2(5) . . ?
C15 C16 C19 119.6(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 P2 118.3(4) . . ?
C22 C21 P2 123.0(4) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 C36 118.8(5) . . ?
C32 C31 P2 119.9(4) . . ?
C36 C31 P2 121.3(4) . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.3(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 119.4(6) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C46 C41 C42 116.7(5) . . ?
C46 C41 P3 126.8(4) . . ?
C42 C41 P3 116.5(4) . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.5(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.1(6) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C41 122.5(6) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
C52 C51 C56 119.9(5) . . ?
C52 C51 P3 117.9(4) . . ?
C56 C51 P3 122.2(4) . . ?
C53 C52 C51 118.7(6) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 121.7(6) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.4(6) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 121.3(6) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 119.0(6) . . ?
C55 C56 H56 120.5 . . ?
C51 C56 H56 120.5 . . ?
P2A Cu1A P3A 90.04(5) . . ?
P2A Cu1A S2A 117.74(5) . . ?
P3A Cu1A S2A 116.46(6) . . ?
P2A Cu1A S1A 112.37(6) . . ?
P3A Cu1A S1A 108.90(5) . . ?
S2A Cu1A S1A 109.89(5) . . ?
P1A S1A Cu1A 94.65(7) . . ?
C1A S2A Cu1A 99.22(18) . . ?
O2A P1A O1A 100.12(19) . . ?
O2A P1A N1A 105.1(2) . . ?
O1A P1A N1A 114.9(2) . . ?
O2A P1A S1A 112.09(16) . . ?
O1A P1A S1A 108.56(15) . . ?
N1A P1A S1A 115.11(18) . . ?
C21A P2A C31A 102.8(3) . . ?
C21A P2A C8A 103.1(3) . . ?
C31A P2A C8A 102.7(2) . . ?
C21A P2A Cu1A 121.53(18) . . ?
C31A P2A Cu1A 120.29(19) . . ?
C8A P2A Cu1A 103.62(16) . . ?
C41A P3A C51A 102.5(3) . . ?
C41A P3A C9A 102.0(2) . . ?
C51A P3A C9A 105.1(2) . . ?
C41A P3A Cu1A 125.90(19) . . ?
C51A P3A Cu1A 116.77(17) . . ?
C9A P3A Cu1A 101.87(18) . . ?
C2A O1A P1A 121.5(3) . . ?
C5A O2A P1A 120.3(3) . . ?
C1A N1A P1A 127.5(3) . . ?
C1A N2A C11A 121.4(4) . . ?
C1A N2A H2A 119(4) . . ?
C11A N2A H2A 120(4) . . ?
N1A C1A N2A 117.2(4) . . ?
N1A C1A S2A 125.5(4) . . ?
N2A C1A S2A 117.4(4) . . ?
O1A C2A C3A 105.5(5) . . ?
O1A C2A C4A 109.0(5) . . ?
C3A C2A C4A 112.9(6) . . ?
O1A C2A H2A1 109.8 . . ?
C3A C2A H2A1 109.8 . . ?
C4A C2A H2A1 109.8 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O2A C5A C7A 108.5(4) . . ?
O2A C5A C6A 106.1(4) . . ?
C7A C5A C6A 113.2(4) . . ?
O2A C5A H5A 109.7 . . ?
C7A C5A H5A 109.7 . . ?
C6A C5A H5A 109.7 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C5A C7A H7A1 109.5 . . ?
C5A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C5A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C9A C8A P2A 111.2(3) . . ?
C9A C8A H8A1 109.4 . . ?
P2A C8A H8A1 109.4 . . ?
C9A C8A H8A2 109.4 . . ?
P2A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C8A C9A P3A 110.8(3) . . ?
C8A C9A H9A1 109.5 . . ?
P3A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
P3A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 108.1 . . ?
C12A C11A C16A 121.5(5) . . ?
C12A C11A N2A 119.4(5) . . ?
C16A C11A N2A 119.1(5) . . ?
C11A C12A C13A 118.5(5) . . ?
C11A C12A C17A 120.5(5) . . ?
C13A C12A C17A 121.0(5) . . ?
C14A C13A C12A 121.6(5) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C13A C14A C15A 118.8(5) . . ?
C13A C14A C18A 121.1(5) . . ?
C15A C14A C18A 120.2(6) . . ?
C14A C15A C16A 121.7(6) . . ?
C14A C15A H15A 119.1 . . ?
C16A C15A H15A 119.1 . . ?
C11A C16A C15A 117.9(5) . . ?
C11A C16A C19A 120.8(5) . . ?
C15A C16A C19A 121.3(5) . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14A C18A H18D 109.5 . . ?
C14A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C14A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C22A C21A C26A 119.1(6) . . ?
C22A C21A P2A 123.5(5) . . ?
C26A C21A P2A 117.4(5) . . ?
C23A C22A C21A 120.5(7) . . ?
C23A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C22A C23A C24A 120.2(7) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C25A C24A C23A 120.5(7) . . ?
C25A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C24A C25A C26A 120.8(7) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C21A C26A C25A 118.8(7) . . ?
C21A C26A H26A 120.6 . . ?
C25A C26A H26A 120.6 . . ?
C32A C31A C36A 118.7(5) . . ?
C32A C31A P2A 118.9(4) . . ?
C36A C31A P2A 122.3(5) . . ?
C31A C32A C33A 120.9(5) . . ?
C31A C32A H32A 119.5 . . ?
C33A C32A H32A 119.5 . . ?
C34A C33A C32A 119.4(6) . . ?
C34A C33A H33A 120.3 . . ?
C32A C33A H33A 120.3 . . ?
C35A C34A C33A 120.1(5) . . ?
C35A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C34A C35A C36A 120.2(5) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C31A C36A C35A 120.5(6) . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C46A C41A C42A 119.0(5) . . ?
C46A C41A P3A 122.2(5) . . ?
C42A C41A P3A 118.8(4) . . ?
C43A C42A C41A 120.6(6) . . ?
C43A C42A H42A 119.7 . . ?
C41A C42A H42A 119.7 . . ?
C42A C43A C44A 119.6(6) . . ?
C42A C43A H43A 120.2 . . ?
C44A C43A H43A 120.2 . . ?
C45A C44A C43A 120.9(6) . . ?
C45A C44A H44A 119.6 . . ?
C43A C44A H44A 119.6 . . ?
C44A C45A C46A 119.5(6) . . ?
C44A C45A H45A 120.3 . . ?
C46A C45A H45A 120.3 . . ?
C45A C46A C41A 120.4(6) . . ?
C45A C46A H46A 119.8 . . ?
C41A C46A H46A 119.8 . . ?
C56A C51A C52A 118.8(5) . . ?
C56A C51A P3A 116.8(4) . . ?
C52A C51A P3A 124.4(4) . . ?
C51A C52A C53A 119.2(6) . . ?
C51A C52A H52A 120.4 . . ?
C53A C52A H52A 120.4 . . ?
C54A C53A C52A 121.8(6) . . ?
C54A C53A H53A 119.1 . . ?
C52A C53A H53A 119.1 . . ?
C53A C54A C55A 119.1(6) . . ?
C53A C54A H54A 120.5 . . ?
C55A C54A H54A 120.5 . . ?
C56A C55A C54A 119.6(6) . . ?
C56A C55A H55A 120.2 . . ?
C54A C55A H55A 120.2 . . ?
C55A C56A C51A 121.6(6) . . ?
C55A C56A H56A 119.2 . . ?
C51A C56A H56A 119.2 . . ?

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
P2 Cu1 S1 P1 119.70(7) . . . . ?
P3 Cu1 S1 P1 -141.88(7) . . . . ?
S2 Cu1 S1 P1 -13.37(8) . . . . ?
P2 Cu1 S2 C1 -161.03(19) . . . . ?
P3 Cu1 S2 C1 93.44(19) . . . . ?
S1 Cu1 S2 C1 -31.3(2) . . . . ?
Cu1 S1 P1 O1 -72.28(16) . . . . ?
Cu1 S1 P1 O2 177.28(16) . . . . ?
Cu1 S1 P1 N1 57.89(17) . . . . ?
P3 Cu1 P2 C21 -123.8(2) . . . . ?
S2 Cu1 P2 C21 116.1(2) . . . . ?
S1 Cu1 P2 C21 -12.8(2) . . . . ?
P3 Cu1 P2 C31 105.8(2) . . . . ?
S2 Cu1 P2 C31 -14.2(2) . . . . ?
S1 Cu1 P2 C31 -143.1(2) . . . . ?
P3 Cu1 P2 C8 -8.53(18) . . . . ?
S2 Cu1 P2 C8 -128.60(18) . . . . ?
S1 Cu1 P2 C8 102.55(19) . . . . ?
P2 Cu1 P3 C41 98.9(2) . . . . ?
S2 Cu1 P3 C41 -139.4(2) . . . . ?
S1 Cu1 P3 C41 -14.4(2) . . . . ?
P2 Cu1 P3 C51 -129.39(18) . . . . ?
S2 Cu1 P3 C51 -7.62(19) . . . . ?
S1 Cu1 P3 C51 117.36(18) . . . . ?
P2 Cu1 P3 C9 -15.22(18) . . . . ?
S2 Cu1 P3 C9 106.56(18) . . . . ?
S1 Cu1 P3 C9 -128.46(18) . . . . ?
O2 P1 O1 C2 -79.3(4) . . . . ?
N1 P1 O1 C2 32.3(4) . . . . ?
S1 P1 O1 C2 162.5(3) . . . . ?
O1 P1 O2 C5 176.3(4) . . . . ?
N1 P1 O2 C5 57.2(4) . . . . ?
S1 P1 O2 C5 -67.8(4) . . . . ?
O1 P1 N1 C1 67.3(5) . . . . ?
O2 P1 N1 C1 176.4(5) . . . . ?
S1 P1 N1 C1 -60.1(5) . . . . ?
P1 N1 C1 N2 163.5(4) . . . . ?
P1 N1 C1 S2 -16.0(7) . . . . ?
C11 N2 C1 N1 -5.4(8) . . . . ?
C11 N2 C1 S2 174.1(4) . . . . ?
Cu1 S2 C1 N1 56.4(5) . . . . ?
Cu1 S2 C1 N2 -123.1(4) . . . . ?
P1 O1 C2 C4 87.9(6) . . . . ?
P1 O1 C2 C3 -148.5(4) . . . . ?
P1 O2 C5 C6 138.9(4) . . . . ?
P1 O2 C5 C7 -99.6(5) . . . . ?
C21 P2 C8 C9 165.0(3) . . . . ?
C31 P2 C8 C9 -88.7(4) . . . . ?
Cu1 P2 C8 C9 37.3(3) . . . . ?
P2 C8 C9 P3 -54.5(4) . . . . ?
C41 P3 C9 C8 -80.5(4) . . . . ?
C51 P3 C9 C8 172.8(4) . . . . ?
Cu1 P3 C9 C8 42.5(4) . . . . ?
C1 N2 C11 C16 -82.7(7) . . . . ?
C1 N2 C11 C12 94.8(6) . . . . ?
C16 C11 C12 C13 1.1(8) . . . . ?
N2 C11 C12 C13 -176.2(5) . . . . ?
C16 C11 C12 C17 -178.3(6) . . . . ?
N2 C11 C12 C17 4.4(8) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C17 C12 C13 C14 179.5(6) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C12 C13 C14 C18 177.4(6) . . . . ?
C13 C14 C15 C16 1.2(9) . . . . ?
C18 C14 C15 C16 -177.4(6) . . . . ?
C12 C11 C16 C15 -1.1(9) . . . . ?
N2 C11 C16 C15 176.2(5) . . . . ?
C12 C11 C16 C19 -178.4(6) . . . . ?
N2 C11 C16 C19 -1.1(8) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C14 C15 C16 C19 177.3(6) . . . . ?
C31 P2 C21 C26 95.2(5) . . . . ?
C8 P2 C21 C26 -157.8(5) . . . . ?
Cu1 P2 C21 C26 -42.4(6) . . . . ?
C31 P2 C21 C22 -85.5(5) . . . . ?
C8 P2 C21 C22 21.5(6) . . . . ?
Cu1 P2 C21 C22 137.0(4) . . . . ?
C26 C21 C22 C23 -0.6(10) . . . . ?
P2 C21 C22 C23 180.0(5) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C23 C24 C25 0.0(13) . . . . ?
C23 C24 C25 C26 0.4(14) . . . . ?
C24 C25 C26 C21 -1.0(13) . . . . ?
C22 C21 C26 C25 1.0(10) . . . . ?
P2 C21 C26 C25 -179.6(6) . . . . ?
C21 P2 C31 C32 -129.4(5) . . . . ?
C8 P2 C31 C32 123.5(5) . . . . ?
Cu1 P2 C31 C32 8.9(5) . . . . ?
C21 P2 C31 C36 49.4(5) . . . . ?
C8 P2 C31 C36 -57.7(5) . . . . ?
Cu1 P2 C31 C36 -172.3(4) . . . . ?
C36 C31 C32 C33 2.8(9) . . . . ?
P2 C31 C32 C33 -178.3(5) . . . . ?
C31 C32 C33 C34 -1.7(9) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 0.3(10) . . . . ?
C34 C35 C36 C31 0.8(10) . . . . ?
C32 C31 C36 C35 -2.3(9) . . . . ?
P2 C31 C36 C35 178.8(5) . . . . ?
C51 P3 C41 C46 105.7(5) . . . . ?
C9 P3 C41 C46 -1.0(6) . . . . ?
Cu1 P3 C41 C46 -112.8(5) . . . . ?
C51 P3 C41 C42 -75.9(5) . . . . ?
C9 P3 C41 C42 177.3(5) . . . . ?
Cu1 P3 C41 C42 65.5(5) . . . . ?
C46 C41 C42 C43 -0.7(9) . . . . ?
P3 C41 C42 C43 -179.3(5) . . . . ?
C41 C42 C43 C44 1.3(10) . . . . ?
C42 C43 C44 C45 -1.3(10) . . . . ?
C43 C44 C45 C46 0.9(10) . . . . ?
C44 C45 C46 C41 -0.4(10) . . . . ?
C42 C41 C46 C45 0.3(9) . . . . ?
P3 C41 C46 C45 178.6(5) . . . . ?
C41 P3 C51 C52 137.5(4) . . . . ?
C9 P3 C51 C52 -113.5(4) . . . . ?
Cu1 P3 C51 C52 0.1(4) . . . . ?
C41 P3 C51 C56 -44.2(4) . . . . ?
C9 P3 C51 C56 64.7(4) . . . . ?
Cu1 P3 C51 C56 178.3(3) . . . . ?
C56 C51 C52 C53 0.7(7) . . . . ?
P3 C51 C52 C53 179.1(4) . . . . ?
C51 C52 C53 C54 -2.2(8) . . . . ?
C52 C53 C54 C55 2.8(8) . . . . ?
C53 C54 C55 C56 -1.8(8) . . . . ?
C54 C55 C56 C51 0.3(8) . . . . ?
C52 C51 C56 C55 0.2(7) . . . . ?
P3 C51 C56 C55 -178.1(4) . . . . ?
P2A Cu1A S1A P1A -118.85(7) . . . . ?
P3A Cu1A S1A P1A 142.99(7) . . . . ?
S2A Cu1A S1A P1A 14.33(8) . . . . ?
P2A Cu1A S2A C1A 160.53(19) . . . . ?
P3A Cu1A S2A C1A -94.24(19) . . . . ?
S1A Cu1A S2A C1A 30.2(2) . . . . ?
Cu1A S1A P1A O2A -177.93(16) . . . . ?
Cu1A S1A P1A O1A 72.41(16) . . . . ?
Cu1A S1A P1A N1A -57.95(18) . . . . ?
P3A Cu1A P2A C21A 123.1(2) . . . . ?
S2A Cu1A P2A C21A -116.6(2) . . . . ?
S1A Cu1A P2A C21A 12.6(2) . . . . ?
P3A Cu1A P2A C31A -105.7(2) . . . . ?
S2A Cu1A P2A C31A 14.6(2) . . . . ?
S1A Cu1A P2A C31A 143.8(2) . . . . ?
P3A Cu1A P2A C8A 8.14(18) . . . . ?
S2A Cu1A P2A C8A 128.39(18) . . . . ?
S1A Cu1A P2A C8A -102.39(18) . . . . ?
P2A Cu1A P3A C41A 129.9(2) . . . . ?
S2A Cu1A P3A C41A 8.5(2) . . . . ?
S1A Cu1A P3A C41A -116.4(2) . . . . ?
P2A Cu1A P3A C51A -98.5(2) . . . . ?
S2A Cu1A P3A C51A 140.1(2) . . . . ?
S1A Cu1A P3A C51A 15.2(2) . . . . ?
P2A Cu1A P3A C9A 15.32(18) . . . . ?
S2A Cu1A P3A C9A -106.04(18) . . . . ?
S1A Cu1A P3A C9A 129.06(18) . . . . ?
O2A P1A O1A C2A 83.2(4) . . . . ?
N1A P1A O1A C2A -28.7(4) . . . . ?
S1A P1A O1A C2A -159.2(3) . . . . ?
O1A P1A O2A C5A -177.4(4) . . . . ?
N1A P1A O2A C5A -58.0(4) . . . . ?
S1A P1A O2A C5A 67.7(4) . . . . ?
O2A P1A N1A C1A -178.1(5) . . . . ?
O1A P1A N1A C1A -69.1(5) . . . . ?
S1A P1A N1A C1A 58.1(5) . . . . ?
P1A N1A C1A N2A -162.4(4) . . . . ?
P1A N1A C1A S2A 17.9(7) . . . . ?
C11A N2A C1A N1A 6.9(8) . . . . ?
C11A N2A C1A S2A -173.4(4) . . . . ?
Cu1A S2A C1A N1A -56.6(5) . . . . ?
Cu1A S2A C1A N2A 123.7(4) . . . . ?
P1A O1A C2A C3A 150.0(4) . . . . ?
P1A O1A C2A C4A -88.5(6) . . . . ?
P1A O2A C5A C7A 99.7(5) . . . . ?
P1A O2A C5A C6A -138.4(4) . . . . ?
C21A P2A C8A C9A -164.4(3) . . . . ?
C31A P2A C8A C9A 89.0(4) . . . . ?
Cu1A P2A C8A C9A -36.9(3) . . . . ?
P2A C8A C9A P3A 53.9(4) . . . . ?
C41A P3A C9A C8A -173.6(4) . . . . ?
C51A P3A C9A C8A 79.8(4) . . . . ?
Cu1A P3A C9A C8A -42.5(4) . . . . ?
C1A N2A C11A C12A -96.3(6) . . . . ?
C1A N2A C11A C16A 81.4(7) . . . . ?
C16A C11A C12A C13A -0.9(8) . . . . ?
N2A C11A C12A C13A 176.7(5) . . . . ?
C16A C11A C12A C17A 179.0(6) . . . . ?
N2A C11A C12A C17A -3.4(8) . . . . ?
C11A C12A C13A C14A -0.3(9) . . . . ?
C17A C12A C13A C14A 179.9(6) . . . . ?
C12A C13A C14A C15A 1.5(9) . . . . ?
C12A C13A C14A C18A -178.9(6) . . . . ?
C13A C14A C15A C16A -1.6(9) . . . . ?
C18A C14A C15A C16A 178.8(6) . . . . ?
C12A C11A C16A C15A 0.7(8) . . . . ?
N2A C11A C16A C15A -176.9(5) . . . . ?
C12A C11A C16A C19A 178.6(5) . . . . ?
N2A C11A C16A C19A 1.0(8) . . . . ?
C14A C15A C16A C11A 0.6(9) . . . . ?
C14A C15A C16A C19A -177.3(6) . . . . ?
C31A P2A C21A C22A 78.2(5) . . . . ?
C8A P2A C21A C22A -28.4(5) . . . . ?
Cu1A P2A C21A C22A -143.6(4) . . . . ?
C31A P2A C21A C26A -101.3(5) . . . . ?
C8A P2A C21A C26A 152.2(4) . . . . ?
Cu1A P2A C21A C26A 37.0(5) . . . . ?
C26A C21A C22A C23A 0.4(9) . . . . ?
P2A C21A C22A C23A -179.0(5) . . . . ?
C21A C22A C23A C24A -0.4(11) . . . . ?
C22A C23A C24A C25A -0.2(12) . . . . ?
C23A C24A C25A C26A 0.8(12) . . . . ?
C22A C21A C26A C25A 0.1(9) . . . . ?
P2A C21A C26A C25A 179.6(5) . . . . ?
C24A C25A C26A C21A -0.7(10) . . . . ?
C21A P2A C31A C32A 126.9(5) . . . . ?
C8A P2A C31A C32A -126.2(5) . . . . ?
Cu1A P2A C31A C32A -11.9(5) . . . . ?
C21A P2A C31A C36A -53.5(5) . . . . ?
C8A P2A C31A C36A 53.4(6) . . . . ?
Cu1A P2A C31A C36A 167.7(4) . . . . ?
C36A C31A C32A C33A -1.2(9) . . . . ?
P2A C31A C32A C33A 178.4(5) . . . . ?
C31A C32A C33A C34A -0.7(9) . . . . ?
C32A C33A C34A C35A 1.6(10) . . . . ?
C33A C34A C35A C36A -0.5(10) . . . . ?
C32A C31A C36A C35A 2.3(9) . . . . ?
P2A C31A C36A C35A -177.3(5) . . . . ?
C34A C35A C36A C31A -1.4(10) . . . . ?
C51A P3A C41A C46A 42.6(5) . . . . ?
C9A P3A C41A C46A -66.1(5) . . . . ?
Cu1A P3A C41A C46A 179.4(4) . . . . ?
C51A P3A C41A C42A -138.2(4) . . . . ?
C9A P3A C41A C42A 113.2(4) . . . . ?
Cu1A P3A C41A C42A -1.3(5) . . . . ?
C46A C41A C42A C43A 2.4(7) . . . . ?
P3A C41A C42A C43A -176.9(4) . . . . ?
C41A C42A C43A C44A -1.4(8) . . . . ?
C42A C43A C44A C45A 0.5(8) . . . . ?
C43A C44A C45A C46A -0.7(8) . . . . ?
C44A C45A C46A C41A 1.8(8) . . . . ?
C42A C41A C46A C45A -2.6(8) . . . . ?
P3A C41A C46A C45A 176.7(4) . . . . ?
C41A P3A C51A C56A 78.3(5) . . . . ?
C9A P3A C51A C56A -175.4(4) . . . . ?
Cu1A P3A C51A C56A -63.4(5) . . . . ?
C41A P3A C51A C52A -103.7(5) . . . . ?
C9A P3A C51A C52A 2.6(6) . . . . ?
Cu1A P3A C51A C52A 114.6(5) . . . . ?
C56A C51A C52A C53A 0.6(9) . . . . ?
P3A C51A C52A C53A -177.4(5) . . . . ?
C51A C52A C53A C54A -1.5(9) . . . . ?
C52A C53A C54A C55A 1.4(10) . . . . ?
C53A C54A C55A C56A -0.2(10) . . . . ?
C54A C55A C56A C51A -0.7(10) . . . . ?
C52A C51A C56A C55A 0.5(9) . . . . ?
P3A C51A C56A C55A 178.6(5) . . . . ?

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 H2 S2A 0.879(10) 2.681(14) 3.552(4) 171(5) 2_556
N2A H2A S2 0.881(10) 2.691(16) 3.558(4) 168(5) 2_546

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.074

# Attachment 'Complex21.cif'

data_safin35
_database_code_depnum_ccdc_archive 'CCDC 730353'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H44 Cu N2 O2 P3 S2'
_chemical_formula_sum            'C35 H44 Cu N2 O2 P3 S2'
_chemical_formula_weight         745.29

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'
Cu Cu 0.3201 1.2651 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.3331(3)
_cell_length_b                   30.3668(6)
_cell_length_c                   11.9019(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.807(2)
_cell_angle_gamma                90.00
_cell_volume                     3708.29(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    56451
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      26.6

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_T_max  0.7696
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58933
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.15
_reflns_number_total             7396
_reflns_number_gt                7093
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_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)+(0.0281P)²+1.9970P] 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     SHELXL
_refine_ls_extinction_coef       0.00165(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7396
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.029
_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 0.515116(17) 0.629206(6) 0.606377(14) 0.02084(6) Uani 1 1 d . . .
S1 S 0.44822(4) 0.647069(12) 0.78423(3) 0.02290(8) Uani 1 1 d . . .
S2 S 0.57563(4) 0.555603(12) 0.61519(3) 0.02277(8) Uani 1 1 d . . .
P1 P 0.45683(4) 0.586767(12) 0.84715(3) 0.02031(8) Uani 1 1 d . . .
P2 P 0.68365(4) 0.669393(12) 0.55677(3) 0.02241(9) Uani 1 1 d . . .
P3 P 0.36439(4) 0.644570(12) 0.45372(3) 0.02122(8) Uani 1 1 d . . .
O1 O 0.37149(11) 0.58755(3) 0.94929(9) 0.0267(2) Uani 1 1 d . . .
O2 O 0.59926(10) 0.57244(4) 0.89954(9) 0.0279(2) Uani 1 1 d . . .
N1 N 0.39961(13) 0.54627(4) 0.76954(10) 0.0237(3) Uani 1 1 d . . .
N2 N 0.39447(14) 0.49564(4) 0.62936(12) 0.0287(3) Uani 1 1 d . . .
C1 C 0.44808(14) 0.53202(5) 0.67854(12) 0.0219(3) Uani 1 1 d . . .
C2 C 0.2811(2) 0.47453(6) 0.66577(17) 0.0432(5) Uani 1 1 d . . .
H2A H 0.2985 0.4671 0.7463 0.065 Uiso 1 1 calc R . .
H2B H 0.2615 0.4476 0.6218 0.065 Uiso 1 1 calc R . .
H2C H 0.2064 0.4946 0.6539 0.065 Uiso 1 1 calc R . .
C3 C 0.70413(17) 0.60295(6) 0.93698(17) 0.0395(4) Uani 1 1 d . . .
H3 H 0.6863 0.6318 0.8975 0.047 Uiso 1 1 calc R . .
C4 C 0.8268(2) 0.58350(9) 0.9012(3) 0.0796(9) Uani 1 1 d . . .
H4A H 0.8490 0.5565 0.9442 0.119 Uiso 1 1 calc R . .
H4B H 0.8982 0.6047 0.9158 0.119 Uiso 1 1 calc R . .
H4C H 0.8130 0.5766 0.8202 0.119 Uiso 1 1 calc R . .
C5 C 0.7066(3) 0.60992(10) 1.0630(2) 0.0784(9) Uani 1 1 d . . .
H5A H 0.6213 0.6206 1.0793 0.118 Uiso 1 1 calc R . .
H5B H 0.7736 0.6317 1.0887 0.118 Uiso 1 1 calc R . .
H5C H 0.7266 0.5820 1.1025 0.118 Uiso 1 1 calc R . .
C6 C 0.33185(17) 0.54655(5) 1.00163(13) 0.0286(3) Uani 1 1 d . . .
H6 H 0.3758 0.5210 0.9693 0.034 Uiso 1 1 calc R . .
C7 C 0.3740(2) 0.54928(7) 1.12668(15) 0.0480(5) Uani 1 1 d . . .
H7A H 0.4686 0.5536 1.1399 0.072 Uiso 1 1 calc R . .
H7B H 0.3508 0.5219 1.1631 0.072 Uiso 1 1 calc R . .
H7C H 0.3302 0.5742 1.1586 0.072 Uiso 1 1 calc R . .
C8 C 0.1866(2) 0.54242(7) 0.9726(2) 0.0541(6) Uani 1 1 d . . .
H8A H 0.1437 0.5681 1.0014 0.081 Uiso 1 1 calc R . .
H8B H 0.1562 0.5156 1.0072 0.081 Uiso 1 1 calc R . .
H8C H 0.1654 0.5408 0.8902 0.081 Uiso 1 1 calc R . .
C9 C 0.69024(16) 0.66409(5) 0.40283(13) 0.0294(3) Uani 1 1 d . . .
H9A H 0.7658 0.6810 0.3822 0.035 Uiso 1 1 calc R . .
H9B H 0.7043 0.6328 0.3847 0.035 Uiso 1 1 calc R . .
C10 C 0.56620(16) 0.68045(5) 0.33102(13) 0.0290(3) Uani 1 1 d . . .
H10A H 0.5868 0.6857 0.2530 0.035 Uiso 1 1 calc R . .
H10B H 0.5412 0.7091 0.3618 0.035 Uiso 1 1 calc R . .
C11 C 0.44815(15) 0.64935(5) 0.32539(13) 0.0261(3) Uani 1 1 d . . .
H11A H 0.4774 0.6196 0.3058 0.031 Uiso 1 1 calc R . .
H11B H 0.3834 0.6592 0.2624 0.031 Uiso 1 1 calc R . .
C21 C 0.84675(15) 0.65287(6) 0.61736(15) 0.0311(3) Uani 1 1 d . . .
C22 C 0.89987(19) 0.61401(7) 0.58024(19) 0.0474(5) Uani 1 1 d . . .
H22 H 0.8544 0.5981 0.5190 0.057 Uiso 1 1 calc R . .
C23 C 1.0184(2) 0.59827(9) 0.6318(3) 0.0658(7) Uani 1 1 d . . .
H23 H 1.0537 0.5719 0.6051 0.079 Uiso 1 1 calc R . .
C24 C 1.0843(2) 0.62026(10) 0.7199(3) 0.0702(9) Uani 1 1 d . . .
H24 H 1.1654 0.6093 0.7548 0.084 Uiso 1 1 calc R . .
C25 C 1.0335(2) 0.65860(10) 0.7588(2) 0.0639(7) Uani 1 1 d . . .
H25 H 1.0798 0.6739 0.8207 0.077 Uiso 1 1 calc R . .
C26 C 0.91461(19) 0.67517(7) 0.70797(17) 0.0437(5) Uani 1 1 d . . .
H26 H 0.8802 0.7016 0.7352 0.052 Uiso 1 1 calc R . .
C31 C 0.68016(16) 0.72941(5) 0.56893(13) 0.0266(3) Uani 1 1 d . . .
C32 C 0.57041(17) 0.74906(6) 0.60378(15) 0.0334(4) Uani 1 1 d . . .
H32 H 0.5030 0.7312 0.6272 0.040 Uiso 1 1 calc R . .
C33 C 0.5582(2) 0.79467(6) 0.60470(18) 0.0459(5) Uani 1 1 d . . .
H33 H 0.4826 0.8079 0.6284 0.055 Uiso 1 1 calc R . .
C34 C 0.6561(2) 0.82076(6) 0.57110(18) 0.0491(5) Uani 1 1 d . . .
H34 H 0.6478 0.8519 0.5718 0.059 Uiso 1 1 calc R . .
C35 C 0.7660(2) 0.80179(6) 0.53659(16) 0.0444(5) Uani 1 1 d . . .
H35 H 0.8331 0.8199 0.5136 0.053 Uiso 1 1 calc R . .
C36 C 0.77894(18) 0.75632(6) 0.53542(15) 0.0350(4) Uani 1 1 d . . .
H36 H 0.8550 0.7434 0.5118 0.042 Uiso 1 1 calc R . .
C41 C 0.27830(15) 0.69664(5) 0.46294(13) 0.0248(3) Uani 1 1 d . . .
C42 C 0.25588(18) 0.72758(6) 0.37617(15) 0.0347(4) Uani 1 1 d . . .
H42 H 0.2889 0.7227 0.3060 0.042 Uiso 1 1 calc R . .
C43 C 0.1853(2) 0.76558(6) 0.39215(16) 0.0425(4) Uani 1 1 d . . .
H43 H 0.1709 0.7866 0.3330 0.051 Uiso 1 1 calc R . .
C44 C 0.13614(19) 0.77297(6) 0.49314(17) 0.0404(4) Uani 1 1 d . . .
H44 H 0.0872 0.7989 0.5032 0.049 Uiso 1 1 calc R . .
C45 C 0.15829(19) 0.74251(6) 0.57985(16) 0.0398(4) Uani 1 1 d . . .
H45 H 0.1245 0.7475 0.6496 0.048 Uiso 1 1 calc R . .
C46 C 0.22965(16) 0.70481(5) 0.56503(14) 0.0313(3) Uani 1 1 d . . .
H46 H 0.2456 0.6843 0.6253 0.038 Uiso 1 1 calc R . .
C51 C 0.23355(15) 0.60678(5) 0.39760(12) 0.0247(3) Uani 1 1 d . . .
C52 C 0.25871(16) 0.56186(5) 0.40315(14) 0.0307(3) Uani 1 1 d . . .
H52 H 0.3392 0.5516 0.4409 0.037 Uiso 1 1 calc R . .
C53 C 0.16768(18) 0.53175(6) 0.35421(17) 0.0379(4) Uani 1 1 d . . .
H53 H 0.1860 0.5011 0.3587 0.046 Uiso 1 1 calc R . .
C54 C 0.05064(18) 0.54640(7) 0.29914(17) 0.0411(4) Uani 1 1 d . . .
H54 H -0.0109 0.5259 0.2640 0.049 Uiso 1 1 calc R . .
C55 C 0.02335(18) 0.59087(7) 0.29535(19) 0.0483(5) Uani 1 1 d . . .
H55 H -0.0582 0.6009 0.2592 0.058 Uiso 1 1 calc R . .
C56 C 0.11397(17) 0.62109(6) 0.34392(17) 0.0393(4) Uani 1 1 d . . .
H56 H 0.0943 0.6517 0.3405 0.047 Uiso 1 1 calc R . .
H2 H 0.4197(18) 0.4869(6) 0.5688(17) 0.030(5) Uiso 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 P2 2.2615(4) . ?
Cu1 P3 2.2965(4) . ?
Cu1 S2 2.3199(4) . ?
Cu1 S1 2.3664(4) . ?
S1 P1 1.9764(5) . ?
S2 C1 1.7475(15) . ?
P1 O1 1.5844(11) . ?
P1 O2 1.5895(11) . ?
P1 N1 1.6081(12) . ?
P2 C21 1.8232(17) . ?
P2 C31 1.8291(16) . ?
P2 C9 1.8485(16) . ?
P3 C41 1.8240(16) . ?
P3 C51 1.8376(16) . ?
P3 C11 1.8484(16) . ?
O1 C6 1.4719(18) . ?
O2 C3 1.455(2) . ?
N1 C1 1.3189(19) . ?
N2 C1 1.3390(19) . ?
N2 C2 1.446(2) . ?
N2 H2 0.84(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.505(3) . ?
C3 C5 1.512(3) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.503(2) . ?
C6 C8 1.505(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.536(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.538(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 C26 1.391(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.356(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.388(2) . ?
C31 C36 1.402(2) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.391(2) . ?
C41 C42 1.395(2) . ?
C42 C43 1.390(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.389(2) . ?
C51 C56 1.392(2) . ?
C52 C53 1.389(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

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
P2 Cu1 P3 98.909(15) . . ?
P2 Cu1 S2 108.658(15) . . ?
P3 Cu1 S2 112.668(15) . . ?
P2 Cu1 S1 115.180(15) . . ?
P3 Cu1 S1 114.743(15) . . ?
S2 Cu1 S1 106.627(14) . . ?
P1 S1 Cu1 96.994(18) . . ?
C1 S2 Cu1 101.61(5) . . ?
O1 P1 O2 106.07(6) . . ?
O1 P1 N1 104.60(6) . . ?
O2 P1 N1 106.04(7) . . ?
O1 P1 S1 105.82(4) . . ?
O2 P1 S1 113.59(4) . . ?
N1 P1 S1 119.60(5) . . ?
C21 P2 C31 105.60(8) . . ?
C21 P2 C9 103.13(8) . . ?
C31 P2 C9 99.70(7) . . ?
C21 P2 Cu1 116.91(5) . . ?
C31 P2 Cu1 119.61(6) . . ?
C9 P2 Cu1 109.37(5) . . ?
C41 P3 C51 102.72(7) . . ?
C41 P3 C11 105.13(7) . . ?
C51 P3 C11 98.34(7) . . ?
C41 P3 Cu1 114.73(5) . . ?
C51 P3 Cu1 124.16(5) . . ?
C11 P3 Cu1 109.25(5) . . ?
C6 O1 P1 121.34(9) . . ?
C3 O2 P1 124.56(10) . . ?
C1 N1 P1 124.96(11) . . ?
C1 N2 C2 122.86(14) . . ?
C1 N2 H2 118.9(13) . . ?
C2 N2 H2 117.6(13) . . ?
N1 C1 N2 116.86(13) . . ?
N1 C1 S2 126.81(11) . . ?
N2 C1 S2 116.33(11) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 C4 106.56(18) . . ?
O2 C3 C5 108.51(16) . . ?
C4 C3 C5 114.8(2) . . ?
O2 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C5 C3 H3 108.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 C7 108.05(14) . . ?
O1 C6 C8 107.05(14) . . ?
C7 C6 C8 113.36(17) . . ?
O1 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C8 C6 H6 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 113.39(11) . . ?
C10 C9 H9A 108.9 . . ?
P2 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
P2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 115.52(13) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 P3 117.32(11) . . ?
C10 C11 H11A 108.0 . . ?
P3 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
P3 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C26 C21 C22 118.45(18) . . ?
C26 C21 P2 122.01(15) . . ?
C22 C21 P2 119.17(14) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.8(2) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C32 C31 C36 118.88(16) . . ?
C32 C31 P2 118.46(12) . . ?
C36 C31 P2 122.44(13) . . ?
C31 C32 C33 120.57(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.90(19) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.29(18) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.15(18) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.21(18) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C46 C41 C42 118.75(15) . . ?
C46 C41 P3 115.88(12) . . ?
C42 C41 P3 125.36(13) . . ?
C43 C42 C41 120.11(16) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.55(16) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.74(16) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.07(17) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.79(15) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C51 C56 118.66(15) . . ?
C52 C51 P3 118.07(12) . . ?
C56 C51 P3 123.14(13) . . ?
C51 C52 C53 120.86(16) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 119.92(17) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.72(17) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.58(17) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.22(17) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?

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
P2 Cu1 S1 P1 -127.404(19) . . . . ?
P3 Cu1 S1 P1 118.699(19) . . . . ?
S2 Cu1 S1 P1 -6.79(2) . . . . ?
P2 Cu1 S2 C1 169.62(5) . . . . ?
P3 Cu1 S2 C1 -81.83(5) . . . . ?
S1 Cu1 S2 C1 44.90(5) . . . . ?
Cu1 S1 P1 O1 -161.34(5) . . . . ?
Cu1 S1 P1 O2 82.70(5) . . . . ?
Cu1 S1 P1 N1 -43.80(6) . . . . ?
P3 Cu1 P2 C21 -156.39(7) . . . . ?
S2 Cu1 P2 C21 -38.70(7) . . . . ?
S1 Cu1 P2 C21 80.81(7) . . . . ?
P3 Cu1 P2 C31 74.17(6) . . . . ?
S2 Cu1 P2 C31 -168.14(6) . . . . ?
S1 Cu1 P2 C31 -48.63(6) . . . . ?
P3 Cu1 P2 C9 -39.74(6) . . . . ?
S2 Cu1 P2 C9 77.95(6) . . . . ?
S1 Cu1 P2 C9 -162.55(6) . . . . ?
P2 Cu1 P3 C41 -82.27(6) . . . . ?
S2 Cu1 P3 C41 163.13(6) . . . . ?
S1 Cu1 P3 C41 40.86(6) . . . . ?
P2 Cu1 P3 C51 150.46(6) . . . . ?
S2 Cu1 P3 C51 35.86(6) . . . . ?
S1 Cu1 P3 C51 -86.41(6) . . . . ?
P2 Cu1 P3 C11 35.46(6) . . . . ?
S2 Cu1 P3 C11 -79.14(6) . . . . ?
S1 Cu1 P3 C11 158.59(5) . . . . ?
O2 P1 O1 C6 -72.24(12) . . . . ?
N1 P1 O1 C6 39.61(13) . . . . ?
S1 P1 O1 C6 166.80(10) . . . . ?
O1 P1 O2 C3 -94.38(14) . . . . ?
N1 P1 O2 C3 154.78(13) . . . . ?
S1 P1 O2 C3 21.43(14) . . . . ?
O1 P1 N1 C1 -175.49(12) . . . . ?
O2 P1 N1 C1 -63.61(14) . . . . ?
S1 P1 N1 C1 66.35(14) . . . . ?
P1 N1 C1 N2 174.74(12) . . . . ?
P1 N1 C1 S2 -5.1(2) . . . . ?
C2 N2 C1 N1 5.6(2) . . . . ?
C2 N2 C1 S2 -174.51(14) . . . . ?
Cu1 S2 C1 N1 -47.88(14) . . . . ?
Cu1 S2 C1 N2 132.26(11) . . . . ?
P1 O2 C3 C4 -140.18(16) . . . . ?
P1 O2 C3 C5 95.66(19) . . . . ?
P1 O1 C6 C7 125.99(14) . . . . ?
P1 O1 C6 C8 -111.60(15) . . . . ?
C21 P2 C9 C10 -174.66(11) . . . . ?
C31 P2 C9 C10 -65.99(12) . . . . ?
Cu1 P2 C9 C10 60.26(12) . . . . ?
P2 C9 C10 C11 -76.27(16) . . . . ?
C9 C10 C11 P3 72.48(16) . . . . ?
C41 P3 C11 C10 72.02(13) . . . . ?
C51 P3 C11 C10 177.69(12) . . . . ?
Cu1 P3 C11 C10 -51.59(13) . . . . ?
C31 P2 C21 C26 34.09(16) . . . . ?
C9 P2 C21 C26 138.26(15) . . . . ?
Cu1 P2 C21 C26 -101.71(14) . . . . ?
C31 P2 C21 C22 -152.95(15) . . . . ?
C9 P2 C21 C22 -48.78(16) . . . . ?
Cu1 P2 C21 C22 71.25(16) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
P2 C21 C22 C23 -173.94(17) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
P2 C21 C26 C25 173.47(15) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C21 P2 C31 C32 -137.25(13) . . . . ?
C9 P2 C31 C32 116.07(13) . . . . ?
Cu1 P2 C31 C32 -2.90(15) . . . . ?
C21 P2 C31 C36 48.23(15) . . . . ?
C9 P2 C31 C36 -58.45(15) . . . . ?
Cu1 P2 C31 C36 -177.42(11) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
P2 C31 C32 C33 -174.27(14) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C31 0.2(3) . . . . ?
C32 C31 C36 C35 -0.4(2) . . . . ?
P2 C31 C36 C35 174.06(14) . . . . ?
C51 P3 C41 C46 90.41(13) . . . . ?
C11 P3 C41 C46 -167.16(12) . . . . ?
Cu1 P3 C41 C46 -47.13(14) . . . . ?
C51 P3 C41 C42 -88.10(16) . . . . ?
C11 P3 C41 C42 14.32(17) . . . . ?
Cu1 P3 C41 C42 134.36(14) . . . . ?
C46 C41 C42 C43 -0.5(3) . . . . ?
P3 C41 C42 C43 178.02(15) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C45 C46 C41 -1.0(3) . . . . ?
C42 C41 C46 C45 1.2(3) . . . . ?
P3 C41 C46 C45 -177.46(15) . . . . ?
C41 P3 C51 C52 -165.95(13) . . . . ?
C11 P3 C51 C52 86.38(13) . . . . ?
Cu1 P3 C51 C52 -33.76(15) . . . . ?
C41 P3 C51 C56 18.09(16) . . . . ?
C11 P3 C51 C56 -89.58(16) . . . . ?
Cu1 P3 C51 C56 150.28(13) . . . . ?
C56 C51 C52 C53 1.3(3) . . . . ?
P3 C51 C52 C53 -174.86(14) . . . . ?
C51 C52 C53 C54 0.1(3) . . . . ?
C52 C53 C54 C55 -1.6(3) . . . . ?
C53 C54 C55 C56 1.7(3) . . . . ?
C54 C55 C56 C51 -0.3(3) . . . . ?
C52 C51 C56 C55 -1.2(3) . . . . ?
P3 C51 C56 C55 174.76(16) . . . . ?

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 H2 S2 0.84(2) 2.55(2) 3.3469(14) 159.9(17) 3_666

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.042


