# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex_1_dh507a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Cl Cu N10 O7 Pb, 3(Cl O4)'
_chemical_formula_sum            'C25 H32 Cl4 Cu N10 O19 Pb'
_chemical_formula_weight         1189.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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                   8.8553(8)
_cell_length_b                   12.1810(11)
_cell_length_c                   18.5657(16)
_cell_angle_alpha                88.849(4)
_cell_angle_beta                 84.339(4)
_cell_angle_gamma                76.798(5)
_cell_volume                     1940.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      36.35

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1166
_exptl_absorpt_coefficient_mu    5.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(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  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25898
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7205
_reflns_number_gt                7024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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 > 2σ(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)+(0.0611P)²+12.3020P] 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         7205
_refine_ls_number_parameters     552
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.3234(12) 0.3656(6) 0.4792(4) 0.047(2) Uani 1 1 d . . .
H1A H 0.2503 0.4083 0.5165 0.056 Uiso 1 1 calc R . .
H1B H 0.4272 0.3544 0.4948 0.056 Uiso 1 1 calc R . .
C2 C 0.2845(8) 0.2510(6) 0.4698(4) 0.0326(14) Uani 1 1 d . . .
C3 C 0.2135(9) 0.2270(6) 0.4100(4) 0.0366(16) Uani 1 1 d . . .
H3 H 0.1905 0.2811 0.3742 0.044 Uiso 1 1 calc R . .
C4 C 0.1773(8) 0.1235(7) 0.4038(4) 0.0360(16) Uani 1 1 d . . .
H4 H 0.1291 0.1076 0.3642 0.043 Uiso 1 1 calc R . .
C5 C 0.2136(7) 0.0441(6) 0.4570(3) 0.0294(14) Uani 1 1 d . . .
H5 H 0.1912 -0.0265 0.4539 0.035 Uiso 1 1 calc R . .
C6 C 0.2842(7) 0.0715(5) 0.5154(3) 0.0247(12) Uani 1 1 d . . .
C7 C 0.3306(7) -0.0079(5) 0.5735(3) 0.0225(12) Uani 1 1 d . . .
H7 H 0.3145 -0.0808 0.5742 0.027 Uiso 1 1 calc R . .
C8 C 0.4164(8) -0.1401(5) 0.6941(4) 0.0294(14) Uani 1 1 d . . .
H8A H 0.4418 -0.1654 0.7417 0.044 Uiso 1 1 calc R . .
H8B H 0.4794 -0.1916 0.6587 0.044 Uiso 1 1 calc R . .
H8C H 0.3083 -0.1372 0.6901 0.044 Uiso 1 1 calc R . .
C9 C 0.4980(6) 0.0336(5) 0.7317(3) 0.0197(11) Uani 1 1 d . . .
C10 C 0.5627(7) -0.0159(5) 0.7922(3) 0.0220(12) Uani 1 1 d . . .
H10 H 0.5703 -0.0918 0.8028 0.026 Uiso 1 1 calc R . .
C11 C 0.6163(6) 0.0557(5) 0.8365(3) 0.0197(11) Uani 1 1 d . . .
C12 C 0.5328(6) 0.2067(5) 0.7644(3) 0.0184(11) Uani 1 1 d . . .
C13 C 0.5123(7) 0.3309(5) 0.7527(3) 0.0228(12) Uani 1 1 d . . .
H13A H 0.4535 0.3531 0.7119 0.034 Uiso 1 1 calc R . .
H13B H 0.6126 0.3487 0.7435 0.034 Uiso 1 1 calc R . .
H13C H 0.4575 0.3706 0.7951 0.034 Uiso 1 1 calc R . .
C14 C 0.7309(9) -0.1072(5) 0.9114(4) 0.0319(14) Uani 1 1 d . . .
H14A H 0.8258 -0.1250 0.9345 0.048 Uiso 1 1 calc R . .
H14B H 0.7449 -0.1490 0.8670 0.048 Uiso 1 1 calc R . .
H14C H 0.6485 -0.1270 0.9428 0.048 Uiso 1 1 calc R . .
C15 C 0.7656(7) 0.0570(5) 1.0043(3) 0.0223(12) Uani 1 1 d . . .
H15 H 0.7725 -0.0175 1.0185 0.027 Uiso 1 1 calc R . .
C16 C 0.8016(7) 0.1377(5) 1.0536(3) 0.0199(11) Uani 1 1 d . . .
C17 C 0.8457(7) 0.1024(5) 1.1208(3) 0.0253(12) Uani 1 1 d . . .
H17 H 0.8554 0.0275 1.1347 0.030 Uiso 1 1 calc R . .
C18 C 0.8755(8) 0.1807(6) 1.1675(3) 0.0286(13) Uani 1 1 d . . .
H18 H 0.9061 0.1591 1.2132 0.034 Uiso 1 1 calc R . .
C19 C 0.8591(7) 0.2906(5) 1.1453(3) 0.0253(12) Uani 1 1 d . . .
H19 H 0.8766 0.3447 1.1761 0.030 Uiso 1 1 calc R . .
C20 C 0.8162(6) 0.3198(5) 1.0764(3) 0.0193(11) Uani 1 1 d . . .
C21 C 0.7977(8) 0.4403(5) 1.0533(3) 0.0246(12) Uani 1 1 d . . .
H21A H 0.7161 0.4880 1.0848 0.030 Uiso 1 1 calc R . .
H21B H 0.8941 0.4639 1.0572 0.030 Uiso 1 1 calc R . .
C22 C 0.1175(7) 0.3804(5) 0.6834(3) 0.0244(12) Uani 1 1 d . . .
C23 C -0.0162(8) 0.4592(6) 0.7178(4) 0.0321(14) Uani 1 1 d . . .
H23A H -0.0860 0.4899 0.6823 0.048 Uiso 1 1 calc R . .
H23B H 0.0176 0.5192 0.7396 0.048 Uiso 1 1 calc R . .
H23C H -0.0691 0.4210 0.7544 0.048 Uiso 1 1 calc R . .
C24 C 0.7122(8) 0.2758(6) 0.5753(3) 0.0308(14) Uani 1 1 d . . .
C25 C 0.8593(8) 0.3103(7) 0.5636(4) 0.0380(16) Uani 1 1 d . . .
H25A H 0.8396 0.3910 0.5603 0.057 Uiso 1 1 calc R . .
H25B H 0.9155 0.2774 0.5194 0.057 Uiso 1 1 calc R . .
H25C H 0.9201 0.2853 0.6033 0.057 Uiso 1 1 calc R . .
N1 N 0.3187(6) 0.1748(4) 0.5224(3) 0.0262(11) Uani 1 1 d . . .
N2 N 0.3951(5) 0.0301(4) 0.6234(3) 0.0211(10) Uani 1 1 d . . .
N3 N 0.4462(6) -0.0286(4) 0.6819(3) 0.0223(10) Uani 1 1 d . . .
N4 N 0.4849(5) 0.1448(4) 0.7162(3) 0.0187(9) Uani 1 1 d . . .
N5 N 0.5975(5) 0.1672(4) 0.8233(2) 0.0180(9) Uani 1 1 d . . .
N6 N 0.6908(6) 0.0125(4) 0.8960(3) 0.0228(10) Uani 1 1 d . . .
N7 N 0.7246(6) 0.0890(4) 0.9415(3) 0.0197(10) Uani 1 1 d . . .
N8 N 0.7892(5) 0.2455(4) 1.0308(2) 0.0176(9) Uani 1 1 d . . .
N9 N 0.2227(6) 0.3169(4) 0.6560(3) 0.0236(10) Uani 1 1 d . . .
N10 N 0.5973(6) 0.2489(5) 0.5852(3) 0.0286(11) Uani 1 1 d . . .
O1 O 0.3165(7) 0.4267(5) 0.4144(3) 0.0466(13) Uani 1 1 d . . .
H1 H 0.2266 0.4418 0.4034 0.070 Uiso 1 1 calc R . .
O2 O 0.7593(6) 0.4521(4) 0.9806(2) 0.0295(10) Uani 1 1 d . . .
H2 H 0.7414 0.5190 0.9695 0.035 Uiso 1 1 calc R . .
O3 O 0.4868(5) 0.3281(4) 0.9584(3) 0.0310(10) Uani 1 1 d D . .
O11 O 1.0478(5) 0.1755(4) 0.9126(3) 0.0286(9) Uani 1 1 d . . .
O12 O 1.1284(11) 0.3250(7) 0.8504(4) 0.087(3) Uani 1 1 d . . .
O13 O 1.1200(6) 0.3197(4) 0.9761(3) 0.0455(13) Uani 1 1 d . . .
O14 O 1.3044(6) 0.1888(5) 0.9107(4) 0.0555(17) Uani 1 1 d . . .
O21 O 0.6442(6) 0.5181(4) 0.8251(3) 0.0384(11) Uani 1 1 d . . .
O22 O 0.8054(6) 0.6127(4) 0.8793(3) 0.0353(11) Uani 1 1 d . . .
O23 O 0.5371(6) 0.6888(4) 0.8868(3) 0.0417(12) Uani 1 1 d . . .
O24 O 0.6899(7) 0.6888(4) 0.7768(3) 0.0409(12) Uani 1 1 d . . .
O31 O 0.8997(5) 0.2121(4) 0.7358(3) 0.0334(10) Uani 1 1 d . . .
O32 O 0.9035(6) 0.0178(4) 0.7476(3) 0.0483(14) Uani 1 1 d . . .
O33 O 1.1377(6) 0.0798(5) 0.7401(3) 0.0388(12) Uani 1 1 d . . .
O34 O 0.9991(6) 0.0860(5) 0.6386(3) 0.0409(12) Uani 1 1 d . . .
O41 O 0.6382(14) 0.4166(13) 0.3520(10) 0.180(8) Uani 1 1 d . . .
O42 O 0.8576(18) 0.3052(11) 0.3145(4) 0.151(6) Uani 1 1 d . . .
O43 O 0.8566(8) 0.4179(5) 0.4078(3) 0.0536(16) Uani 1 1 d . . .
O44 O 0.7277(10) 0.2688(6) 0.4206(3) 0.066(2) Uani 1 1 d . . .
Cl1 Cl 1.14991(17) 0.25390(13) 0.91018(8) 0.0268(3) Uani 1 1 d . . .
Cl2 Cl 0.66883(16) 0.62647(11) 0.84133(7) 0.0229(3) Uani 1 1 d . . .
Cl3 Cl 0.98494(17) 0.09931(13) 0.71605(8) 0.0289(3) Uani 1 1 d . . .
Cl4 Cl 0.7637(3) 0.35606(18) 0.37441(10) 0.0450(4) Uani 1 1 d . . .
Cu1 Cu 0.40277(8) 0.18903(6) 0.62019(4) 0.02282(16) Uani 1 1 d . . .
Pb1 Pb 0.74929(2) 0.286811(16) 0.900348(10) 0.01735(9) Uani 1 1 d . . .
H3A H 0.485(9) 0.328(6) 1.0008(12) 0.026 Uiso 1 1 d D . .
H3B H 0.425(7) 0.297(6) 0.948(4) 0.026 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 1.401(9) . ?
C1 C2 1.529(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.342(9) . ?
C2 C3 1.396(10) . ?
C3 C4 1.380(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C6 N1 1.373(8) . ?
C6 C7 1.460(9) . ?
C7 N2 1.282(8) . ?
C7 H7 0.9300 . ?
C8 N3 1.451(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N4 1.360(8) . ?
C9 C10 1.376(8) . ?
C9 N3 1.382(7) . ?
C10 C11 1.399(8) . ?
C10 H10 0.9300 . ?
C11 N5 1.350(8) . ?
C11 N6 1.377(8) . ?
C12 N5 1.316(7) . ?
C12 N4 1.341(7) . ?
C12 C13 1.496(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N6 1.449(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N7 1.282(8) . ?
C15 C16 1.464(8) . ?
C15 H15 0.9300 . ?
C16 N8 1.356(7) . ?
C16 C17 1.376(8) . ?
C17 C18 1.388(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(8) . ?
C19 H19 0.9300 . ?
C20 N8 1.327(7) . ?
C20 C21 1.498(8) . ?
C21 O2 1.420(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N9 1.148(8) . ?
C22 C23 1.445(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N10 1.136(9) . ?
C24 C25 1.453(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 Cu1 2.053(5) . ?
N2 N3 1.347(7) . ?
N2 Cu1 1.952(5) . ?
N4 Cu1 2.009(5) . ?
N5 Pb1 2.709(5) . ?
N6 N7 1.372(7) . ?
N7 Pb1 2.563(5) . ?
N8 Pb1 2.507(5) . ?
N9 Cu1 2.027(5) . ?
N10 Cu1 2.063(6) . ?
O1 H1 0.8200 . ?
O2 Pb1 2.552(4) . ?
O2 H2 0.8200 . ?
O3 Pb1 2.411(5) . ?
O3 H3A 0.79(2) . ?
O3 H3B 0.78(2) . ?
O11 Cl1 1.454(4) . ?
O11 Pb1 2.710(4) . ?
O12 Cl1 1.395(6) . ?
O13 Cl1 1.446(6) . ?
O14 Cl1 1.417(6) . ?
O21 Cl2 1.428(5) . ?
O22 Cl2 1.435(5) . ?
O23 Cl2 1.442(5) . ?
O24 Cl2 1.425(5) . ?
O31 Cl3 1.443(5) . ?
O32 Cl3 1.438(5) . ?
O33 Cl3 1.433(5) . ?
O34 Cl3 1.441(5) . ?
O41 Cl4 1.287(11) . ?
O42 Cl4 1.386(10) . ?
O43 Cl4 1.424(6) . ?
O44 Cl4 1.425(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
O1 C1 C2 111.2(6) . . ?
O1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 121.2(7) . . ?
N1 C2 C1 117.1(6) . . ?
C3 C2 C1 121.7(6) . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 122.6(6) . . ?
N1 C6 C7 114.7(5) . . ?
C5 C6 C7 122.7(6) . . ?
N2 C7 C6 115.1(5) . . ?
N2 C7 H7 122.5 . . ?
C6 C7 H7 122.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 122.6(5) . . ?
N4 C9 N3 116.1(5) . . ?
C10 C9 N3 121.3(5) . . ?
C9 C10 C11 115.4(5) . . ?
C9 C10 H10 122.3 . . ?
C11 C10 H10 122.3 . . ?
N5 C11 N6 118.0(5) . . ?
N5 C11 C10 122.4(5) . . ?
N6 C11 C10 119.6(5) . . ?
N5 C12 N4 125.0(5) . . ?
N5 C12 C13 115.6(5) . . ?
N4 C12 C13 119.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 C16 120.0(5) . . ?
N7 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N8 C16 C17 122.4(5) . . ?
N8 C16 C15 118.0(5) . . ?
C17 C16 C15 119.5(5) . . ?
C16 C17 C18 118.7(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N8 C20 C19 122.5(5) . . ?
N8 C20 C21 119.1(5) . . ?
C19 C20 C21 118.4(5) . . ?
O2 C21 C20 109.8(5) . . ?
O2 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
O2 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N9 C22 C23 179.3(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C24 C25 179.2(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 N1 C6 118.2(5) . . ?
C2 N1 Cu1 130.4(4) . . ?
C6 N1 Cu1 111.2(4) . . ?
C7 N2 N3 124.9(5) . . ?
C7 N2 Cu1 118.1(4) . . ?
N3 N2 Cu1 116.7(4) . . ?
N2 N3 C9 114.3(5) . . ?
N2 N3 C8 119.1(5) . . ?
C9 N3 C8 125.5(5) . . ?
C12 N4 C9 116.9(5) . . ?
C12 N4 Cu1 129.8(4) . . ?
C9 N4 Cu1 113.2(4) . . ?
C12 N5 C11 117.5(5) . . ?
C12 N5 Pb1 122.6(4) . . ?
C11 N5 Pb1 118.5(4) . . ?
N7 N6 C11 116.5(5) . . ?
N7 N6 C14 120.8(5) . . ?
C11 N6 C14 122.7(5) . . ?
C15 N7 N6 119.3(5) . . ?
C15 N7 Pb1 117.3(4) . . ?
N6 N7 Pb1 122.7(3) . . ?
C20 N8 C16 118.2(5) . . ?
C20 N8 Pb1 123.7(4) . . ?
C16 N8 Pb1 117.6(4) . . ?
C22 N9 Cu1 171.3(5) . . ?
C24 N10 Cu1 170.0(5) . . ?
C1 O1 H1 109.5 . . ?
C21 O2 Pb1 123.8(3) . . ?
C21 O2 H2 109.5 . . ?
Pb1 O2 H2 126.7 . . ?
Pb1 O3 H3A 112(6) . . ?
Pb1 O3 H3B 122(5) . . ?
H3A O3 H3B 109(8) . . ?
Cl1 O11 Pb1 110.8(2) . . ?
O12 Cl1 O14 113.4(5) . . ?
O12 Cl1 O13 110.0(5) . . ?
O14 Cl1 O13 105.4(4) . . ?
O12 Cl1 O11 110.9(3) . . ?
O14 Cl1 O11 107.2(3) . . ?
O13 Cl1 O11 109.8(3) . . ?
O24 Cl2 O21 111.0(3) . . ?
O24 Cl2 O22 108.8(3) . . ?
O21 Cl2 O22 109.4(3) . . ?
O24 Cl2 O23 109.2(3) . . ?
O21 Cl2 O23 109.8(3) . . ?
O22 Cl2 O23 108.6(3) . . ?
O33 Cl3 O32 110.2(3) . . ?
O33 Cl3 O34 109.0(3) . . ?
O32 Cl3 O34 107.9(4) . . ?
O33 Cl3 O31 109.6(3) . . ?
O32 Cl3 O31 110.3(3) . . ?
O34 Cl3 O31 109.9(3) . . ?
O41 Cl4 O42 107.8(11) . . ?
O41 Cl4 O43 114.7(8) . . ?
O42 Cl4 O43 105.0(5) . . ?
O41 Cl4 O44 110.0(6) . . ?
O42 Cl4 O44 107.7(6) . . ?
O43 Cl4 O44 111.2(4) . . ?
N2 Cu1 N4 79.6(2) . . ?
N2 Cu1 N9 124.2(2) . . ?
N4 Cu1 N9 97.6(2) . . ?
N2 Cu1 N1 80.1(2) . . ?
N4 Cu1 N1 159.7(2) . . ?
N9 Cu1 N1 94.4(2) . . ?
N2 Cu1 N10 124.9(2) . . ?
N4 Cu1 N10 91.4(2) . . ?
N9 Cu1 N10 110.9(2) . . ?
N1 Cu1 N10 99.6(2) . . ?
O3 Pb1 N8 77.19(16) . . ?
O3 Pb1 O2 79.87(15) . . ?
N8 Pb1 O2 62.66(14) . . ?
O3 Pb1 N7 79.45(16) . . ?
N8 Pb1 N7 65.52(15) . . ?
O2 Pb1 N7 127.14(14) . . ?
O3 Pb1 N5 75.74(15) . . ?
N8 Pb1 N5 122.01(15) . . ?
O2 Pb1 N5 152.76(15) . . ?
N7 Pb1 N5 59.70(15) . . ?
O3 Pb1 O11 145.04(16) . . ?
N8 Pb1 O11 69.98(15) . . ?
O2 Pb1 O11 95.05(14) . . ?
N7 Pb1 O11 76.37(14) . . ?
N5 Pb1 O11 111.91(14) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         5.709
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.186
_database_code_depnum_ccdc_archive 'CCDC 976905'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex_2_djh972

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C27 H30 Ag Cu F6 N10 O8 S2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C30 H33 Ag Cu F9 N11 O11 S3'
_chemical_formula_weight         1162.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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                   10.0293(2)
_cell_length_b                   14.0756(2)
_cell_length_c                   16.8259(3)
_cell_angle_alpha                70.9120(6)
_cell_angle_beta                 87.5816(6)
_cell_angle_gamma                72.0006(6)
_cell_volume                     2130.25(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    91(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.35
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_max          0.51
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1166
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      91(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51464
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7879
_reflns_number_gt                7362
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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 > 2σ(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)+(0.0317P)²+3.0939P] 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         7879
_refine_ls_number_parameters     677
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2269(3) 0.0504(2) 0.21342(17) 0.0268(6) Uani 1 1 d . . .
H1A H 1.2357 -0.0213 0.2164 0.032 Uiso 1 1 calc R . .
H1B H 1.3129 0.0493 0.2385 0.032 Uiso 1 1 calc R . .
C2 C 1.2062(3) 0.1206(2) 0.12281(17) 0.0237(5) Uani 1 1 d . . .
C3 C 1.3055(3) 0.1113(2) 0.06285(18) 0.0281(6) Uani 1 1 d . . .
H3 H 1.3905 0.0568 0.0765 0.034 Uiso 1 1 calc R . .
C4 C 1.2744(3) 0.1846(2) -0.01704(18) 0.0289(6) Uani 1 1 d . . .
H4 H 1.3385 0.1788 -0.0581 0.035 Uiso 1 1 calc R . .
C5 C 1.1478(3) 0.2676(2) -0.03715(18) 0.0261(6) Uani 1 1 d . . .
H5 H 1.1273 0.3179 -0.0907 0.031 Uiso 1 1 calc R . .
C6 C 1.0541(3) 0.2724(2) 0.02501(16) 0.0211(5) Uani 1 1 d . . .
C7 C 0.9208(3) 0.3569(2) 0.01860(16) 0.0213(5) Uani 1 1 d . . .
H7 H 0.8831 0.4121 -0.0311 0.026 Uiso 1 1 calc R . .
C8 C 0.6741(3) 0.5129(2) 0.03563(16) 0.0250(5) Uani 1 1 d . . .
H8A H 0.7322 0.5581 0.0254 0.038 Uiso 1 1 calc R . .
H8B H 0.5844 0.5476 0.0522 0.038 Uiso 1 1 calc R . .
H8C H 0.6613 0.4982 -0.0148 0.038 Uiso 1 1 calc R . .
C9 C 0.7087(2) 0.38936(18) 0.18621(15) 0.0178(5) Uani 1 1 d . . .
C10 C 0.5955(2) 0.45310(18) 0.21385(15) 0.0189(5) Uani 1 1 d . . .
H10 H 0.5383 0.5170 0.1773 0.023 Uiso 1 1 calc R . .
C11 C 0.5712(2) 0.41702(18) 0.29942(15) 0.0177(5) Uani 1 1 d . . .
C12 C 0.7606(3) 0.26738(19) 0.32066(16) 0.0214(5) Uani 1 1 d . . .
C13 C 0.8518(3) 0.1632(2) 0.37750(18) 0.0303(6) Uani 1 1 d . . .
H13A H 0.8362 0.1585 0.4351 0.045 Uiso 1 1 calc R . .
H13B H 0.9487 0.1569 0.3676 0.045 Uiso 1 1 calc R . .
H13C H 0.8293 0.1071 0.3663 0.045 Uiso 1 1 calc R . .
C14 C 0.3705(3) 0.5805(2) 0.28323(17) 0.0273(6) Uani 1 1 d . . .
H14A H 0.2775 0.5766 0.2783 0.041 Uiso 1 1 calc R . .
H14B H 0.4045 0.6020 0.2281 0.041 Uiso 1 1 calc R . .
H14C H 0.3684 0.6311 0.3105 0.041 Uiso 1 1 calc R . .
C15 C 0.3548(2) 0.48544(19) 0.45471(15) 0.0189(5) Uani 1 1 d . . .
H15 H 0.2993 0.5541 0.4256 0.023 Uiso 1 1 calc R . .
C16 C 0.3382(2) 0.43595(19) 0.54485(15) 0.0189(5) Uani 1 1 d . . .
C17 C 0.2439(3) 0.4949(2) 0.58659(16) 0.0221(5) Uani 1 1 d . . .
H17 H 0.1904 0.5644 0.5582 0.027 Uiso 1 1 calc R . .
C18 C 0.2310(3) 0.4478(2) 0.67169(16) 0.0250(5) Uani 1 1 d . . .
H18 H 0.1696 0.4857 0.7016 0.030 Uiso 1 1 calc R . .
C19 C 0.3103(3) 0.3443(2) 0.71126(16) 0.0260(6) Uani 1 1 d . . .
H19 H 0.3022 0.3111 0.7681 0.031 Uiso 1 1 calc R . .
C20 C 0.4024(3) 0.2902(2) 0.66523(15) 0.0220(5) Uani 1 1 d . . .
C21 C 0.4953(3) 0.1774(2) 0.70415(16) 0.0298(6) Uani 1 1 d . . .
H21A H 0.4720 0.1341 0.6758 0.036 Uiso 1 1 calc R . .
H21B H 0.5922 0.1746 0.6945 0.036 Uiso 1 1 calc R . .
C22 C 0.8336(3) 0.0282(2) 0.17078(16) 0.0246(5) Uani 1 1 d . . .
C23 C 0.8133(3) -0.0627(2) 0.15560(17) 0.0291(6) Uani 1 1 d . . .
H23A H 0.8111 -0.0512 0.0961 0.044 Uiso 1 1 calc R . .
H23B H 0.7262 -0.0717 0.1770 0.044 Uiso 1 1 calc R . .
H23C H 0.8894 -0.1251 0.1836 0.044 Uiso 1 1 calc R . .
C24 C 0.6615(5) -0.0033(3) 0.5472(2) 0.0675(12) Uani 1 1 d . . .
C25 C 0.7156(8) -0.1184(3) 0.5683(3) 0.107(2) Uani 1 1 d . . .
H25A H 0.7459 -0.1503 0.6271 0.161 Uiso 1 1 calc R . .
H25B H 0.7936 -0.1364 0.5351 0.161 Uiso 1 1 calc R . .
H25C H 0.6428 -0.1439 0.5566 0.161 Uiso 1 1 calc R . .
C26 C 0.5230(5) 0.1476(5) 0.2491(5) 0.088(2) Uani 1 1 d . . .
C27 C 0.4870(4) 0.2383(4) 0.1723(3) 0.0723(15) Uani 1 1 d . . .
H27A H 0.4151 0.2338 0.1391 0.108 Uiso 1 1 calc R . .
H27B H 0.5688 0.2390 0.1406 0.108 Uiso 1 1 calc R . .
H27C H 0.4534 0.3022 0.1863 0.108 Uiso 1 1 calc R . .
C29 C 1.1302(3) 0.4020(2) 0.31169(18) 0.0293(6) Uani 1 1 d . . .
C30 C 1.1839(3) 0.8306(2) 0.07665(17) 0.0257(6) Uani 1 1 d . . .
N1 N 1.0849(2) 0.19767(16) 0.10228(13) 0.0204(4) Uani 1 1 d . . .
N2 N 0.8617(2) 0.34648(16) 0.08903(13) 0.0192(4) Uani 1 1 d . . .
N3 N 0.7413(2) 0.41452(16) 0.10245(13) 0.0195(4) Uani 1 1 d . . .
N4 N 0.7936(2) 0.29682(15) 0.23960(13) 0.0193(4) Uani 1 1 d . . .
N5 N 0.6536(2) 0.32318(15) 0.35208(13) 0.0194(4) Uani 1 1 d . A .
N6 N 0.4639(2) 0.47642(15) 0.33325(12) 0.0183(4) Uani 1 1 d . . .
N7 N 0.4463(2) 0.43295(15) 0.41707(12) 0.0175(4) Uani 1 1 d . A .
N8 N 0.4176(2) 0.33533(16) 0.58336(13) 0.0205(4) Uani 1 1 d . A .
N9 N 0.8504(2) 0.09915(18) 0.18158(15) 0.0292(5) Uani 1 1 d . . .
N10 N 0.6213(4) 0.0853(2) 0.53109(19) 0.0557(8) Uani 1 1 d . A .
N11 N 0.5492(5) 0.0761(5) 0.3063(5) 0.129(2) Uani 1 1 d . . .
O1 O 1.11057(19) 0.08795(14) 0.25948(12) 0.0265(4) Uani 1 1 d . . .
H1 H 1.092(4) 0.045(3) 0.286(2) 0.032 Uiso 1 1 d . . .
O2 O 0.4834(2) 0.13336(16) 0.79174(12) 0.0355(5) Uani 1 1 d . . .
H2 H 0.5051 0.1684 0.8165 0.053 Uiso 1 1 calc R . .
O21 O 1.1325(2) 0.30596(18) 0.20746(16) 0.0466(6) Uani 1 1 d . . .
O22 O 0.96393(19) 0.48207(15) 0.17649(11) 0.0282(4) Uani 1 1 d . . .
O23 O 1.2130(2) 0.46142(19) 0.16254(13) 0.0449(5) Uani 1 1 d . . .
O31 O 1.3568(2) 0.69585(18) 0.01705(19) 0.0553(7) Uani 1 1 d . . .
O32 O 1.38215(19) 0.87064(15) -0.01698(11) 0.0289(4) Uani 1 1 d . . .
O33 O 1.4475(2) 0.74510(18) 0.12320(13) 0.0429(6) Uani 1 1 d . . .
F21 F 1.26318(18) 0.34715(14) 0.34103(11) 0.0417(4) Uani 1 1 d . . .
F22 F 1.09963(19) 0.49409(14) 0.32297(11) 0.0411(4) Uani 1 1 d . . .
F23 F 1.04719(19) 0.35028(14) 0.35874(11) 0.0426(4) Uani 1 1 d . . .
F31 F 1.17337(18) 0.90751(15) 0.10781(11) 0.0408(4) Uani 1 1 d . . .
F32 F 1.09097(15) 0.87083(13) 0.01078(10) 0.0312(4) Uani 1 1 d . . .
F33 F 1.14511(17) 0.75463(14) 0.13340(12) 0.0472(5) Uani 1 1 d . . .
S2 S 1.10645(7) 0.41436(5) 0.20121(4) 0.02614(14) Uani 1 1 d . . .
S3 S 1.36230(7) 0.78016(5) 0.04591(4) 0.02696(15) Uani 1 1 d . . .
Cu1 Cu 0.94971(3) 0.21927(2) 0.185315(19) 0.01979(8) Uani 1 1 d . . .
Ag1 Ag 0.58205(2) 0.256599(14) 0.497511(12) 0.02505(7) Uani 1 1 d . . .
C28 C 1.0485(9) 0.2245(7) 0.6008(6) 0.036(2) Uani 0.499(4) 1 d P A 1
S1 S 0.9264(5) 0.1738(5) 0.6112(3) 0.0214(8) Uani 0.499(4) 1 d P A 1
F11 F 1.0710(4) 0.2426(5) 0.5197(3) 0.0660(17) Uani 0.499(4) 1 d P A 1
F12 F 1.1679(18) 0.1558(14) 0.6450(10) 0.063(4) Uani 0.499(4) 1 d P A 1
F13 F 1.0284(5) 0.3182(4) 0.6137(5) 0.0677(17) Uani 0.499(4) 1 d P A 1
O11 O 0.7882(7) 0.2622(5) 0.5810(4) 0.0243(16) Uani 0.499(4) 1 d PU A 1
O12 O 0.9216(4) 0.1072(3) 0.6965(2) 0.0292(11) Uani 0.499(4) 1 d P A 1
O13 O 0.9906(4) 0.1168(3) 0.5552(3) 0.0371(12) Uani 0.499(4) 1 d P A 1
C28A C 1.0481(9) 0.2441(9) 0.6212(5) 0.024(2) Uani 0.501(4) 1 d PU A 2
S1A S 0.8939(5) 0.1827(5) 0.6263(4) 0.0205(7) Uani 0.501(4) 1 d P A 2
F11A F 1.0580(5) 0.3122(4) 0.5495(3) 0.0543(13) Uani 0.501(4) 1 d P A 2
F12A F 1.171(2) 0.1731(14) 0.6482(11) 0.045(3) Uani 0.501(4) 1 d P A 2
F13A F 1.0073(4) 0.2912(3) 0.6783(3) 0.0419(10) Uani 0.501(4) 1 d P A 2
O11A O 0.7975(7) 0.2629(5) 0.5624(4) 0.0249(16) Uani 0.501(4) 1 d PU A 2
O12A O 0.8767(4) 0.1792(3) 0.7129(2) 0.0313(11) Uani 0.501(4) 1 d P A 2
O13A O 0.9318(5) 0.0812(3) 0.6141(2) 0.0331(12) Uani 0.501(4) 1 d P A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 1.432(3) . ?
C1 C2 1.503(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.324(3) . ?
C2 C3 1.395(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.353(3) . ?
C6 C7 1.470(4) . ?
C7 N2 1.287(3) . ?
C7 H7 0.9300 . ?
C8 N3 1.451(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N4 1.357(3) . ?
C9 C10 1.381(3) . ?
C9 N3 1.387(3) . ?
C10 C11 1.400(3) . ?
C10 H10 0.9300 . ?
C11 N5 1.355(3) . ?
C11 N6 1.373(3) . ?
C12 N5 1.323(3) . ?
C12 N4 1.349(3) . ?
C12 C13 1.493(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N6 1.464(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N7 1.275(3) . ?
C15 C16 1.474(3) . ?
C15 H15 0.9300 . ?
C16 N8 1.344(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 N8 1.339(3) . ?
C20 C21 1.509(4) . ?
C21 O2 1.415(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N9 1.133(3) . ?
C22 C23 1.457(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N10 1.127(4) . ?
C24 C25 1.463(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N11 1.110(8) . ?
C26 C27 1.452(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 F22 1.311(3) . ?
C29 F21 1.337(3) . ?
C29 F23 1.339(3) . ?
C29 S2 1.828(3) . ?
C30 F31 1.325(3) . ?
C30 F33 1.328(3) . ?
C30 F32 1.330(3) . ?
C30 S3 1.830(3) . ?
N1 Cu1 1.935(2) . ?
N2 N3 1.353(3) . ?
N2 Cu1 1.964(2) . ?
N4 Cu1 1.988(2) . ?
N5 Ag1 2.480(2) . ?
N6 N7 1.370(3) . ?
N7 Ag1 2.391(2) . ?
N8 Ag1 2.398(2) . ?
N9 Cu1 2.229(2) . ?
N10 Ag1 2.197(3) . ?
O1 Cu1 2.0964(19) . ?
O1 H1 0.69(3) . ?
O2 H2 0.8200 . ?
O21 S2 1.435(2) . ?
O22 S2 1.440(2) . ?
O23 S2 1.449(2) . ?
O31 S3 1.438(2) . ?
O32 S3 1.428(2) . ?
O33 S3 1.442(2) . ?
Ag1 O11A 2.500(7) . ?
Ag1 O11 2.583(7) . ?
C28 F11 1.327(11) . ?
C28 F12 1.35(2) . ?
C28 F13 1.360(11) . ?
C28 S1 1.575(11) . ?
S1 O13 1.437(6) . ?
S1 O12 1.443(7) . ?
S1 O11 1.519(8) . ?
C28A F11A 1.295(11) . ?
C28A F12A 1.31(2) . ?
C28A F13A 1.321(9) . ?
C28A S1A 1.977(11) . ?
S1A O11A 1.409(9) . ?
S1A O13A 1.442(7) . ?
S1A O12A 1.446(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
O1 C1 C2 110.5(2) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 120.2(3) . . ?
N1 C2 C1 114.9(2) . . ?
C3 C2 C1 124.9(2) . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
N1 C6 C5 120.3(2) . . ?
N1 C6 C7 113.3(2) . . ?
C5 C6 C7 126.3(2) . . ?
N2 C7 C6 112.8(2) . . ?
N2 C7 H7 123.6 . . ?
C6 C7 H7 123.6 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 121.7(2) . . ?
N4 C9 N3 115.9(2) . . ?
C10 C9 N3 122.4(2) . . ?
C9 C10 C11 116.8(2) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 H10 121.6 . . ?
N5 C11 N6 117.6(2) . . ?
N5 C11 C10 121.3(2) . . ?
N6 C11 C10 121.1(2) . . ?
N5 C12 N4 124.8(2) . . ?
N5 C12 C13 118.8(2) . . ?
N4 C12 C13 116.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 C16 119.2(2) . . ?
N7 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N8 C16 C17 122.8(2) . . ?
N8 C16 C15 118.1(2) . . ?
C17 C16 C15 119.1(2) . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N8 C20 C19 122.3(2) . . ?
N8 C20 C21 115.2(2) . . ?
C19 C20 C21 122.5(2) . . ?
O2 C21 C20 114.2(2) . . ?
O2 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
O2 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N9 C22 C23 179.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C24 C25 179.3(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C26 C27 177.4(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F22 C29 F21 108.1(2) . . ?
F22 C29 F23 107.5(2) . . ?
F21 C29 F23 107.8(2) . . ?
F22 C29 S2 112.61(19) . . ?
F21 C29 S2 110.41(19) . . ?
F23 C29 S2 110.20(19) . . ?
F31 C30 F33 108.9(2) . . ?
F31 C30 F32 106.8(2) . . ?
F33 C30 F32 107.0(2) . . ?
F31 C30 S3 111.01(18) . . ?
F33 C30 S3 111.66(18) . . ?
F32 C30 S3 111.22(18) . . ?
C2 N1 C6 122.3(2) . . ?
C2 N1 Cu1 121.48(18) . . ?
C6 N1 Cu1 115.82(16) . . ?
C7 N2 N3 125.7(2) . . ?
C7 N2 Cu1 117.81(17) . . ?
N3 N2 Cu1 116.48(15) . . ?
N2 N3 C9 113.52(19) . . ?
N2 N3 C8 119.6(2) . . ?
C9 N3 C8 125.8(2) . . ?
C12 N4 C9 117.3(2) . . ?
C12 N4 Cu1 128.28(16) . . ?
C9 N4 Cu1 114.34(16) . . ?
C12 N5 C11 118.0(2) . . ?
C12 N5 Ag1 123.36(16) . . ?
C11 N5 Ag1 118.36(15) . . ?
N7 N6 C11 116.62(19) . . ?
N7 N6 C14 120.78(19) . . ?
C11 N6 C14 122.6(2) . . ?
C15 N7 N6 120.7(2) . . ?
C15 N7 Ag1 117.63(16) . . ?
N6 N7 Ag1 121.69(14) . . ?
C20 N8 C16 118.2(2) . . ?
C20 N8 Ag1 126.32(16) . . ?
C16 N8 Ag1 115.42(15) . . ?
C22 N9 Cu1 161.3(2) . . ?
C24 N10 Ag1 169.9(4) . . ?
C1 O1 Cu1 114.04(16) . . ?
C1 O1 H1 109(3) . . ?
Cu1 O1 H1 118(3) . . ?
C21 O2 H2 109.5 . . ?
O21 S2 O22 115.55(12) . . ?
O21 S2 O23 115.81(14) . . ?
O22 S2 O23 114.80(13) . . ?
O21 S2 C29 101.34(14) . . ?
O22 S2 C29 104.20(12) . . ?
O23 S2 C29 102.24(13) . . ?
O32 S3 O31 115.90(15) . . ?
O32 S3 O33 114.19(12) . . ?
O31 S3 O33 114.05(15) . . ?
O32 S3 C30 103.41(12) . . ?
O31 S3 C30 103.82(12) . . ?
O33 S3 C30 103.31(13) . . ?
N1 Cu1 N2 80.03(9) . . ?
N1 Cu1 N4 158.15(9) . . ?
N2 Cu1 N4 79.34(8) . . ?
N1 Cu1 O1 78.97(9) . . ?
N2 Cu1 O1 157.56(8) . . ?
N4 Cu1 O1 120.13(8) . . ?
N1 Cu1 N9 97.04(8) . . ?
N2 Cu1 N9 106.01(9) . . ?
N4 Cu1 N9 95.49(9) . . ?
O1 Cu1 N9 84.38(9) . . ?
N10 Ag1 N7 148.89(11) . . ?
N10 Ag1 N8 113.37(10) . . ?
N7 Ag1 N8 69.55(7) . . ?
N10 Ag1 N5 108.20(9) . . ?
N7 Ag1 N5 64.90(7) . . ?
N8 Ag1 N5 134.15(7) . . ?
N10 Ag1 O11A 101.77(18) . . ?
N7 Ag1 O11A 108.72(16) . . ?
N8 Ag1 O11A 96.72(16) . . ?
N5 Ag1 O11A 92.94(16) . . ?
N10 Ag1 O11 101.51(17) . . ?
N7 Ag1 O11 109.51(15) . . ?
N8 Ag1 O11 90.48(15) . . ?
N5 Ag1 O11 99.59(15) . . ?
O11A Ag1 O11 7.0(2) . . ?
F11 C28 F12 107.3(9) . . ?
F11 C28 F13 105.6(7) . . ?
F12 C28 F13 107.5(10) . . ?
F11 C28 S1 102.1(7) . . ?
F12 C28 S1 112.3(9) . . ?
F13 C28 S1 120.9(7) . . ?
O13 S1 O12 114.2(5) . . ?
O13 S1 O11 118.2(5) . . ?
O12 S1 O11 111.1(4) . . ?
O13 S1 C28 90.2(5) . . ?
O12 S1 C28 112.8(5) . . ?
O11 S1 C28 108.6(6) . . ?
S1 O11 Ag1 125.7(4) . . ?
F11A C28A F12A 109.7(11) . . ?
F11A C28A F13A 110.5(9) . . ?
F12A C28A F13A 107.7(9) . . ?
F11A C28A S1A 116.0(6) . . ?
F12A C28A S1A 113.7(10) . . ?
F13A C28A S1A 98.4(6) . . ?
O11A S1A O13A 112.7(5) . . ?
O11A S1A O12A 119.3(4) . . ?
O13A S1A O12A 114.8(5) . . ?
O11A S1A C28A 101.4(5) . . ?
O13A S1A C28A 115.9(4) . . ?
O12A S1A C28A 89.9(4) . . ?
S1A O11A Ag1 128.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 976906'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex_3_dh1248

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C25 H29 Cu F6 N9 O9 S2 Zn, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C29 H32 Cu F12 N10 O15 S4 Zn'
_chemical_formula_weight         1245.80

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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2894(2)
_cell_length_b                   13.8254(3)
_cell_length_c                   15.4186(2)
_cell_angle_alpha                91.4555(15)
_cell_angle_beta                 111.9600(15)
_cell_angle_gamma                115.552(2)
_cell_volume                     2310.61(9)
_cell_formula_units_Z            2.00000
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    27737
_cell_measurement_theta_min      3.1550
_cell_measurement_theta_max      74.8040

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.1535
_exptl_crystal_size_mid          0.1323
_exptl_crystal_size_min          0.0598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1254
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52974
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.1704
_diffrn_reflns_theta_max         74.8479
_reflns_number_total             9368
_reflns_number_gt                8645
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_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 > 2σ(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)+(0.0778P)²+6.6166P] 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         9368
_refine_ls_number_parameters     743
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
C1 C 0.2495(4) -0.4597(4) 0.5758(3) 0.0403(10) Uani 1 1 d . . .
H1A H 0.2102 -0.4754 0.5063 0.048 Uiso 1 1 calc R . .
H1B H 0.1971 -0.5181 0.5969 0.048 Uiso 1 1 calc R . .
C2 C 0.3743(4) -0.4557(3) 0.6093(3) 0.0328(8) Uani 1 1 d . . .
C3 C 0.3934(4) -0.5453(3) 0.5950(3) 0.0421(10) Uani 1 1 d . . .
H3 H 0.3267 -0.6145 0.5625 0.050 Uiso 1 1 calc R . .
C4 C 0.5115(5) -0.5299(4) 0.6294(3) 0.0434(11) Uani 1 1 d . . .
H4 H 0.5253 -0.5890 0.6203 0.052 Uiso 1 1 calc R . .
C5 C 0.6122(4) -0.4249(4) 0.6785(3) 0.0375(9) Uani 1 1 d . . .
H5 H 0.6929 -0.4135 0.7031 0.045 Uiso 1 1 calc R . .
C6 C 0.5872(4) -0.3398(3) 0.6887(3) 0.0286(8) Uani 1 1 d . . .
C7 C 0.6798(4) -0.2241(3) 0.7366(3) 0.0300(8) Uani 1 1 d . . .
H7 H 0.7643 -0.1997 0.7634 0.036 Uiso 1 1 calc R . .
C8 C 0.8301(3) 0.0065(3) 0.8227(3) 0.0360(9) Uani 1 1 d . . .
H8A H 0.8584 -0.0110 0.8842 0.054 Uiso 1 1 calc R . .
H8B H 0.8590 0.0843 0.8311 0.054 Uiso 1 1 calc R . .
H8C H 0.8614 -0.0158 0.7835 0.054 Uiso 1 1 calc R . .
C9 C 0.6225(3) -0.0033(3) 0.7730(2) 0.0229(7) Uani 1 1 d . . .
C10 C 0.6724(3) 0.1051(3) 0.8169(2) 0.0242(7) Uani 1 1 d . . .
H10 H 0.7568 0.1490 0.8528 0.029 Uiso 1 1 calc R . .
C11 C 0.5893(3) 0.1454(3) 0.8046(2) 0.0231(7) Uani 1 1 d . . .
C12 C 0.4259(3) -0.0236(3) 0.7141(2) 0.0251(7) Uani 1 1 d . . .
C13 C 0.2907(3) -0.0927(3) 0.6531(3) 0.0333(9) Uani 1 1 d . . .
H13A H 0.2685 -0.0699 0.5936 0.050 Uiso 1 1 calc R . .
H13B H 0.2454 -0.0840 0.6861 0.050 Uiso 1 1 calc R . .
H13C H 0.2712 -0.1685 0.6406 0.050 Uiso 1 1 calc R . .
C14 C 0.7547(4) 0.3391(3) 0.8917(3) 0.0353(9) Uani 1 1 d . . .
H14A H 0.7667 0.3987 0.8593 0.053 Uiso 1 1 calc R . .
H14B H 0.8088 0.3105 0.8915 0.053 Uiso 1 1 calc R . .
H14C H 0.7725 0.3652 0.9567 0.053 Uiso 1 1 calc R . .
C15 C 0.5521(3) 0.3743(3) 0.8569(3) 0.0294(8) Uani 1 1 d . . .
H15 H 0.6300 0.4329 0.8938 0.035 Uiso 1 1 calc R . .
C16 C 0.4386(4) 0.3836(3) 0.8304(3) 0.0311(8) Uani 1 1 d . . .
C17 C 0.4360(4) 0.4753(3) 0.8627(4) 0.0417(10) Uani 1 1 d . . .
H17 H 0.5084 0.5378 0.9028 0.050 Uiso 1 1 calc R . .
C18 C 0.3215(5) 0.4724(4) 0.8336(5) 0.0523(13) Uani 1 1 d . . .
H18 H 0.3163 0.5325 0.8558 0.063 Uiso 1 1 calc R . .
C19 C 0.2161(4) 0.3793(4) 0.7715(5) 0.0509(13) Uani 1 1 d . . .
H19 H 0.1394 0.3766 0.7507 0.061 Uiso 1 1 calc R . .
C20 C 0.2258(4) 0.2902(4) 0.7407(3) 0.0370(9) Uani 1 1 d . . .
C21 C 0.1157(4) 0.1849(4) 0.6736(4) 0.0406(10) Uani 1 1 d . . .
H21A H 0.0674 0.1444 0.7069 0.049 Uiso 1 1 calc R . .
H21B H 0.0635 0.2015 0.6196 0.049 Uiso 1 1 calc R . .
C22 C 0.2230(5) -0.2135(5) 0.3790(3) 0.0487(12) Uani 1 1 d . . .
C23 C 0.3902(5) -0.1722(4) 0.9319(3) 0.0436(10) Uani 1 1 d . . .
C24 C -0.0444(4) -0.2619(4) 0.6400(4) 0.0459(11) Uani 1 1 d . . .
C26 C 0.2186(4) 0.0110(4) 0.8593(3) 0.0342(9) Uani 1 1 d . . .
C27 C 0.1551(4) -0.0567(4) 0.9130(3) 0.0445(11) Uani 1 1 d . . .
H27A H 0.0943 -0.1283 0.8727 0.067 Uiso 1 1 calc R . .
H27B H 0.1156 -0.0225 0.9328 0.067 Uiso 1 1 calc R . .
H27C H 0.2139 -0.0637 0.9685 0.067 Uiso 1 1 calc R . .
C28 C 0.0556(4) -0.4529(4) 0.7503(4) 0.0424(10) Uani 1 1 d . . .
C29 C -0.0146(5) -0.4773(5) 0.8073(4) 0.0541(13) Uani 1 1 d . . .
H29A H -0.0031 -0.4099 0.8385 0.081 Uiso 1 1 calc R . .
H29B H 0.0135 -0.5146 0.8547 0.081 Uiso 1 1 calc R . .
H29C H -0.1005 -0.5234 0.7663 0.081 Uiso 1 1 calc R . .
N1 N 0.4694(3) -0.3573(3) 0.6544(2) 0.0279(7) Uani 1 1 d . . .
N2 N 0.6332(3) -0.1604(2) 0.7379(2) 0.0250(6) Uani 1 1 d . . .
N3 N 0.6957(3) -0.0514(2) 0.7762(2) 0.0266(6) Uani 1 1 d . . .
N4 N 0.4981(3) -0.0692(2) 0.7227(2) 0.0232(6) Uani 1 1 d . . .
N5 N 0.4655(3) 0.0806(2) 0.7539(2) 0.0234(6) Uani 1 1 d . . .
N6 N 0.6277(3) 0.2527(2) 0.8428(2) 0.0249(6) Uani 1 1 d . . .
N7 N 0.5352(3) 0.2791(3) 0.8253(2) 0.0244(6) Uani 1 1 d . . .
N8 N 0.3347(3) 0.2927(3) 0.7701(2) 0.0302(7) Uani 1 1 d . . .
N9 N 0.2680(3) 0.0616(3) 0.8171(2) 0.0288(7) Uani 1 1 d . . .
N10 N 0.1095(4) -0.4332(4) 0.7052(3) 0.0493(10) Uani 1 1 d . . .
O1 O 0.2631(3) -0.3571(3) 0.6136(2) 0.0359(7) Uani 1 1 d . . .
O2 O 0.1591(3) 0.1222(3) 0.6414(2) 0.0375(7) Uani 1 1 d . . .
O3 O 0.3539(5) 0.1621(5) 0.6031(3) 0.0579(12) Uani 1 1 d . . .
O11 O 0.4076(3) -0.1974(3) 0.5293(2) 0.0492(8) Uani 1 1 d . . .
O12 O 0.2925(4) -0.3620(4) 0.4022(3) 0.0657(11) Uani 1 1 d . . .
O13 O 0.4259(4) -0.1880(5) 0.3800(3) 0.0882(19) Uani 1 1 d . . .
O21 O 0.4221(3) -0.2728(2) 0.8125(2) 0.0398(7) Uani 1 1 d . . .
O22 O 0.6010(3) -0.1138(2) 0.9307(2) 0.0402(7) Uani 1 1 d . . .
O23 O 0.5050(4) -0.2843(3) 0.9797(2) 0.0475(8) Uani 1 1 d . . .
O31 O -0.0595(3) -0.0993(3) 0.7098(2) 0.0451(8) Uani 1 1 d . . .
O32 O -0.2176(3) -0.2123(3) 0.5537(2) 0.0479(8) Uani 1 1 d . . .
O33 O -0.0092(3) -0.0883(3) 0.5737(2) 0.0477(8) Uani 1 1 d . . .
F11 F 0.1604(3) -0.2524(3) 0.2854(2) 0.0591(8) Uani 1 1 d . . .
F12 F 0.2629(4) -0.1057(3) 0.3963(3) 0.0766(10) Uani 1 1 d . . .
F13 F 0.1459(3) -0.2582(3) 0.4192(2) 0.0655(9) Uani 1 1 d . . .
F21 F 0.3592(4) -0.1134(3) 0.8691(2) 0.0617(9) Uani 1 1 d . . .
F22 F 0.4427(4) -0.1098(2) 1.0200(2) 0.0569(8) Uani 1 1 d . . .
F23 F 0.2860(3) -0.2583(3) 0.9230(3) 0.0672(9) Uani 1 1 d . . .
F31 F 0.0682(2) -0.2225(2) 0.7115(2) 0.0502(7) Uani 1 1 d . . .
F32 F -0.0428(4) -0.3052(3) 0.5616(3) 0.0736(10) Uani 1 1 d . . .
F33 F -0.1224(3) -0.3432(3) 0.6610(3) 0.0659(10) Uani 1 1 d . . .
S1 S 0.35146(11) -0.24424(12) 0.42802(8) 0.0459(3) Uani 1 1 d . . .
S2 S 0.49231(10) -0.21488(8) 0.91282(7) 0.0320(2) Uani 1 1 d . . .
S3 S -0.08772(9) -0.15213(8) 0.61704(7) 0.0342(2) Uani 1 1 d . . .
Cu1 Cu 0.44623(5) -0.22956(4) 0.67811(4) 0.03653(15) Uani 1 1 d . . .
Zn1 Zn 0.35142(5) 0.15715(4) 0.73591(4) 0.03918(15) Uani 1 1 d . . .
S4 S -0.09251(18) -0.32529(17) 0.98410(16) 0.0334(5) Uani 0.802(6) 1 d P A 1
F41 F -0.2770(4) -0.2857(4) 0.9500(5) 0.086(2) Uani 0.802(6) 1 d P A 1
F42 F -0.1284(7) -0.2098(4) 1.0941(5) 0.0722(16) Uani 0.802(6) 1 d P A 1
F43 F -0.1099(5) -0.1441(4) 0.9762(4) 0.0662(14) Uani 0.802(6) 1 d P A 1
C25 C -0.1563(5) -0.2389(5) 1.0047(4) 0.0402(13) Uani 0.802(6) 1 d P A 1
O41 O -0.1283(9) -0.3408(10) 0.8828(6) 0.095(3) Uani 0.802(6) 1 d P A 1
O42 O 0.0363(11) -0.2580(10) 1.0391(8) 0.062(3) Uani 0.802(6) 1 d P A 1
O43 O -0.1495(6) -0.4201(4) 1.0169(6) 0.0768(19) Uani 0.802(6) 1 d P A 1
S4A S -0.0913(8) -0.2839(9) 0.9658(6) 0.043(2) Uani 0.198(6) 1 d PD A 2
F41A F -0.2654(10) -0.3236(13) 1.0202(11) 0.045(4) Uani 0.198(6) 1 d P A 2
F42A F -0.0817(14) -0.2320(16) 1.1339(11) 0.047(4) Uani 0.198(6) 1 d P A 2
C25A C -0.146(3) -0.312(2) 1.060(2) 0.078(11) Uani 0.198(6) 1 d PD A 2
F43A F -0.145(3) -0.405(2) 1.076(2) 0.100(8) Uani 0.198(6) 1 d PDU A 2
O41A O -0.1764(19) -0.3748(18) 0.8875(19) 0.037(5) Uani 0.198(6) 1 d P A 2
O42A O 0.030(4) -0.258(4) 1.011(3) 0.043(9) Uani 0.198(6) 1 d P A 2
O43A O -0.092(3) -0.1808(14) 0.955(2) 0.067(7) Uani 0.198(6) 1 d PD A 2
H3A H 0.308(5) 0.169(4) 0.556(4) 0.037(13) Uiso 1 1 d . . .
H2 H 0.095(6) 0.049(6) 0.616(5) 0.065(18) Uiso 1 1 d . . .
H1 H 0.227(5) -0.373(5) 0.637(4) 0.040(16) Uiso 1 1 d . . .
H3B H 0.406(7) 0.183(7) 0.602(6) 0.08(3) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 1.428(6) . ?
C1 C2 1.517(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.321(5) . ?
C2 C3 1.394(6) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(6) . ?
C5 H5 0.9300 . ?
C6 N1 1.355(5) . ?
C6 C7 1.476(5) . ?
C7 N2 1.280(5) . ?
C7 H7 0.9300 . ?
C8 N3 1.457(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N4 1.367(4) . ?
C9 C10 1.378(5) . ?
C9 N3 1.384(5) . ?
C10 C11 1.394(5) . ?
C10 H10 0.9300 . ?
C11 N5 1.361(4) . ?
C11 N6 1.374(5) . ?
C12 N4 1.330(5) . ?
C12 N5 1.337(5) . ?
C12 C13 1.496(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N6 1.451(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N7 1.285(5) . ?
C15 C16 1.472(6) . ?
C15 H15 0.9300 . ?
C16 N8 1.355(5) . ?
C16 C17 1.369(6) . ?
C17 C18 1.398(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 N8 1.328(5) . ?
C20 C21 1.512(6) . ?
C21 O2 1.398(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 F11 1.319(6) . ?
C22 F12 1.328(7) . ?
C22 F13 1.329(6) . ?
C22 S1 1.829(5) . ?
C23 F23 1.334(6) . ?
C23 F22 1.337(6) . ?
C23 F21 1.341(6) . ?
C23 S2 1.806(5) . ?
C24 F33 1.306(6) . ?
C24 F31 1.336(5) . ?
C24 F32 1.347(7) . ?
C24 S3 1.841(5) . ?
C26 N9 1.136(5) . ?
C26 C27 1.467(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N10 1.134(6) . ?
C28 C29 1.453(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 Cu1 1.967(3) . ?
N2 N3 1.349(4) . ?
N2 Cu1 2.032(3) . ?
N4 Cu1 2.028(3) . ?
N5 Zn1 2.140(3) . ?
N6 N7 1.363(4) . ?
N7 Zn1 2.126(3) . ?
N8 Zn1 2.058(3) . ?
N9 Zn1 2.098(3) . ?
O1 Cu1 2.102(3) . ?
O1 H1 0.68(6) . ?
O2 Zn1 2.237(3) . ?
O2 H2 0.94(7) . ?
O3 Zn1 2.063(4) . ?
O3 H3A 0.79(6) . ?
O3 H3B 0.63(8) . ?
O11 S1 1.441(3) . ?
O11 Cu1 2.257(3) . ?
O12 S1 1.434(5) . ?
O13 S1 1.430(4) . ?
O21 S2 1.455(3) . ?
O21 Cu1 2.269(3) . ?
O22 S2 1.434(3) . ?
O23 S2 1.440(3) . ?
O31 S3 1.425(3) . ?
O32 S3 1.444(3) . ?
O33 S3 1.440(3) . ?
S4 O43 1.418(7) . ?
S4 O42 1.420(13) . ?
S4 O41 1.432(9) . ?
S4 C25 1.816(6) . ?
F41 C25 1.330(7) . ?
F42 C25 1.289(8) . ?
F43 C25 1.351(8) . ?
S4A O42A 1.37(5) . ?
S4A O41A 1.41(2) . ?
S4A O43A 1.443(10) . ?
S4A C25A 1.83(3) . ?
F41A C25A 1.40(4) . ?
F42A C25A 1.28(3) . ?
C25A F43A 1.326(10) . ?

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
O1 C1 C2 110.4(3) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 120.1(4) . . ?
N1 C2 C1 114.6(4) . . ?
C3 C2 C1 125.3(4) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
N1 C6 C5 120.9(4) . . ?
N1 C6 C7 113.4(3) . . ?
C5 C6 C7 125.7(4) . . ?
N2 C7 C6 113.8(3) . . ?
N2 C7 H7 123.1 . . ?
C6 C7 H7 123.1 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 122.1(3) . . ?
N4 C9 N3 116.1(3) . . ?
C10 C9 N3 121.8(3) . . ?
C9 C10 C11 116.4(3) . . ?
C9 C10 H10 121.8 . . ?
C11 C10 H10 121.8 . . ?
N5 C11 N6 116.2(3) . . ?
N5 C11 C10 121.9(3) . . ?
N6 C11 C10 122.0(3) . . ?
N4 C12 N5 124.9(3) . . ?
N4 C12 C13 117.7(3) . . ?
N5 C12 C13 117.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 C16 114.9(3) . . ?
N7 C15 H15 122.5 . . ?
C16 C15 H15 122.5 . . ?
N8 C16 C17 121.9(4) . . ?
N8 C16 C15 114.1(3) . . ?
C17 C16 C15 124.0(4) . . ?
C16 C17 C18 118.2(4) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N8 C20 C19 121.0(4) . . ?
N8 C20 C21 116.0(4) . . ?
C19 C20 C21 123.0(4) . . ?
O2 C21 C20 108.1(3) . . ?
O2 C21 H21A 110.1 . . ?
C20 C21 H21A 110.1 . . ?
O2 C21 H21B 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
F11 C22 F12 108.0(4) . . ?
F11 C22 F13 108.1(4) . . ?
F12 C22 F13 107.8(5) . . ?
F11 C22 S1 111.6(4) . . ?
F12 C22 S1 111.1(4) . . ?
F13 C22 S1 110.2(4) . . ?
F23 C23 F22 107.1(4) . . ?
F23 C23 F21 107.6(4) . . ?
F22 C23 F21 107.5(4) . . ?
F23 C23 S2 111.5(3) . . ?
F22 C23 S2 111.2(4) . . ?
F21 C23 S2 111.7(3) . . ?
F33 C24 F31 108.8(4) . . ?
F33 C24 F32 106.5(4) . . ?
F31 C24 F32 107.6(4) . . ?
F33 C24 S3 112.4(4) . . ?
F31 C24 S3 110.7(3) . . ?
F32 C24 S3 110.6(4) . . ?
N9 C26 C27 178.6(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 179.1(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 N1 C6 121.9(4) . . ?
C2 N1 Cu1 121.3(3) . . ?
C6 N1 Cu1 116.8(2) . . ?
C7 N2 N3 126.5(3) . . ?
C7 N2 Cu1 117.3(3) . . ?
N3 N2 Cu1 116.1(2) . . ?
N2 N3 C9 114.7(3) . . ?
N2 N3 C8 120.9(3) . . ?
C9 N3 C8 124.2(3) . . ?
C12 N4 C9 117.4(3) . . ?
C12 N4 Cu1 127.8(2) . . ?
C9 N4 Cu1 114.7(2) . . ?
C12 N5 C11 117.4(3) . . ?
C12 N5 Zn1 125.3(2) . . ?
C11 N5 Zn1 117.1(2) . . ?
N7 N6 C11 114.9(3) . . ?
N7 N6 C14 118.9(3) . . ?
C11 N6 C14 126.0(3) . . ?
C15 N7 N6 124.3(3) . . ?
C15 N7 Zn1 117.5(3) . . ?
N6 N7 Zn1 118.2(2) . . ?
C20 N8 C16 120.2(4) . . ?
C20 N8 Zn1 122.1(3) . . ?
C16 N8 Zn1 117.5(3) . . ?
C26 N9 Zn1 176.9(3) . . ?
C1 O1 Cu1 114.3(3) . . ?
C1 O1 H1 102(5) . . ?
Cu1 O1 H1 123(5) . . ?
C21 O2 Zn1 115.9(3) . . ?
C21 O2 H2 108(4) . . ?
Zn1 O2 H2 120(4) . . ?
Zn1 O3 H3A 129(4) . . ?
Zn1 O3 H3B 117(8) . . ?
H3A O3 H3B 108(8) . . ?
S1 O11 Cu1 146.8(2) . . ?
S2 O21 Cu1 132.28(17) . . ?
O13 S1 O12 115.4(3) . . ?
O13 S1 O11 113.8(3) . . ?
O12 S1 O11 115.1(2) . . ?
O13 S1 C22 102.8(2) . . ?
O12 S1 C22 103.5(3) . . ?
O11 S1 C22 103.9(2) . . ?
O22 S2 O23 116.5(2) . . ?
O22 S2 O21 113.73(17) . . ?
O23 S2 O21 114.5(2) . . ?
O22 S2 C23 104.3(2) . . ?
O23 S2 C23 103.4(2) . . ?
O21 S2 C23 102.0(2) . . ?
O31 S3 O33 115.3(2) . . ?
O31 S3 O32 114.9(2) . . ?
O33 S3 O32 115.5(2) . . ?
O31 S3 C24 104.0(2) . . ?
O33 S3 C24 101.7(2) . . ?
O32 S3 C24 102.8(2) . . ?
N1 Cu1 N4 156.47(13) . . ?
N1 Cu1 N2 78.60(13) . . ?
N4 Cu1 N2 77.94(12) . . ?
N1 Cu1 O1 78.41(13) . . ?
N4 Cu1 O1 125.11(13) . . ?
N2 Cu1 O1 156.79(13) . . ?
N1 Cu1 O11 95.94(14) . . ?
N4 Cu1 O11 86.78(13) . . ?
N2 Cu1 O11 101.01(12) . . ?
O1 Cu1 O11 84.50(13) . . ?
N1 Cu1 O21 92.03(12) . . ?
N4 Cu1 O21 92.45(11) . . ?
N2 Cu1 O21 96.69(12) . . ?
O1 Cu1 O21 81.01(12) . . ?
O11 Cu1 O21 161.71(13) . . ?
N8 Zn1 O3 104.47(17) . . ?
N8 Zn1 N9 96.89(13) . . ?
O3 Zn1 N9 145.70(19) . . ?
N8 Zn1 N7 75.78(13) . . ?
O3 Zn1 N7 100.30(18) . . ?
N9 Zn1 N7 110.90(12) . . ?
N8 Zn1 N5 149.03(13) . . ?
O3 Zn1 N5 83.72(14) . . ?
N9 Zn1 N5 91.64(12) . . ?
N7 Zn1 N5 73.36(12) . . ?
N8 Zn1 O2 72.64(13) . . ?
O3 Zn1 O2 77.66(16) . . ?
N9 Zn1 O2 83.65(12) . . ?
N7 Zn1 O2 146.60(12) . . ?
N5 Zn1 O2 138.10(12) . . ?
O43 S4 O42 116.0(6) . . ?
O43 S4 O41 116.0(6) . . ?
O42 S4 O41 113.1(6) . . ?
O43 S4 C25 103.6(4) . . ?
O42 S4 C25 103.0(5) . . ?
O41 S4 C25 102.7(5) . . ?
F42 C25 F41 112.6(6) . . ?
F42 C25 F43 105.5(5) . . ?
F41 C25 F43 104.0(6) . . ?
F42 C25 S4 112.9(5) . . ?
F41 C25 S4 110.9(4) . . ?
F43 C25 S4 110.4(4) . . ?
O42A S4A O41A 121(2) . . ?
O42A S4A O43A 106(3) . . ?
O41A S4A O43A 116.9(17) . . ?
O42A S4A C25A 104.6(16) . . ?
O41A S4A C25A 105.8(14) . . ?
O43A S4A C25A 99.3(16) . . ?
F42A C25A F43A 115(3) . . ?
F42A C25A F41A 107(3) . . ?
F43A C25A F41A 113(3) . . ?
F42A C25A S4A 113(2) . . ?
F43A C25A S4A 103(3) . . ?
F41A C25A S4A 106.3(18) . . ?

_diffrn_measured_fraction_theta_max 0.9871
_diffrn_reflns_theta_full        66.4915
_diffrn_measured_fraction_theta_full 1.0000
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.099
_database_code_depnum_ccdc_archive 'CCDC 976907'
