# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 N4 Pt S, 2(C H4 O), 2(Cl)'
_chemical_formula_sum            'C24 H34 Cl2 N4 O2 Pt S'
_chemical_formula_weight         708.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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                   7.46100(15)
_cell_length_b                   13.0861(3)
_cell_length_c                   14.1346(3)
_cell_angle_alpha                85.6977(18)
_cell_angle_beta                 80.5574(17)
_cell_angle_gamma                82.6405(18)
_cell_volume                     1348.07(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13397
_cell_measurement_theta_min      3.1698
_cell_measurement_theta_max      72.3666

_exptl_crystal_description       needles
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    12.511
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) 
(compiled Sep 15 2009,11:49:04) 
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      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18509
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         72.47
_reflns_number_total             5329
_reflns_number_gt                4924
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0407P)²+2.7219P] 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         5329
_refine_ls_number_parameters     337
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_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
Pt Pt 0.18895(2) 0.423435(13) 0.378157(11) 0.03050(7) Uani 1 1 d . . .
N1 N 0.2588(5) 0.4469(3) 0.5027(2) 0.0306(7) Uani 1 1 d . . .
C2 C 0.2619(6) 0.5448(3) 0.5235(3) 0.0323(8) Uani 1 1 d . . .
C3 C 0.3081(6) 0.5642(4) 0.6117(3) 0.0349(9) Uani 1 1 d . . .
H3A H 0.3121 0.6326 0.6287 0.042 Uiso 1 1 calc R . .
C4 C 0.3481(6) 0.4795(4) 0.6741(3) 0.0386(9) Uani 1 1 d . . .
H4A H 0.3788 0.4906 0.7349 0.046 Uiso 1 1 calc R . .
C5 C 0.3438(6) 0.3797(4) 0.6492(3) 0.0374(9) Uani 1 1 d . . .
H5A H 0.3718 0.3228 0.6922 0.045 Uiso 1 1 calc R . .
C6 C 0.2981(6) 0.3640(3) 0.5610(3) 0.0336(8) Uani 1 1 d . . .
C7 C 0.2145(6) 0.6207(3) 0.4461(3) 0.0321(8) Uani 1 1 d . . .
N8 N 0.1744(5) 0.5794(3) 0.3670(2) 0.0319(7) Uani 1 1 d . . .
C9 C 0.1278(7) 0.6432(4) 0.2939(3) 0.0402(10) Uani 1 1 d . . .
H9A H 0.0990 0.6148 0.2392 0.048 Uiso 1 1 calc R . .
C10 C 0.1205(8) 0.7487(4) 0.2959(3) 0.0480(12) Uani 1 1 d . . .
H10A H 0.0874 0.7922 0.2431 0.058 Uiso 1 1 calc R . .
C11 C 0.1616(7) 0.7905(4) 0.3750(4) 0.0455(11) Uani 1 1 d . . .
H11A H 0.1578 0.8632 0.3771 0.055 Uiso 1 1 calc R . .
C12 C 0.2088(6) 0.7258(4) 0.4521(3) 0.0381(9) Uani 1 1 d . . .
H12A H 0.2365 0.7534 0.5076 0.046 Uiso 1 1 calc R . .
C13 C 0.2822(6) 0.2657(4) 0.5199(3) 0.0378(9) Uani 1 1 d . . .
N14 N 0.2254(5) 0.2741(3) 0.4318(3) 0.0374(8) Uani 1 1 d . . .
C15 C 0.1936(8) 0.1908(4) 0.3922(4) 0.0481(12) Uani 1 1 d . . .
H15A H 0.1496 0.1981 0.3324 0.058 Uiso 1 1 calc R . .
C16 C 0.2233(10) 0.0936(4) 0.4364(4) 0.0593(15) Uani 1 1 d . . .
H16A H 0.2004 0.0346 0.4071 0.071 Uiso 1 1 calc R . .
C17 C 0.2868(9) 0.0831(4) 0.5239(4) 0.0575(14) Uani 1 1 d . . .
H17A H 0.3102 0.0166 0.5545 0.069 Uiso 1 1 calc R . .
C18 C 0.3158(8) 0.1701(4) 0.5662(4) 0.0464(11) Uani 1 1 d . . .
H18A H 0.3585 0.1643 0.6263 0.056 Uiso 1 1 calc R . .
S19 S 0.10147(15) 0.39836(10) 0.23281(7) 0.0396(2) Uani 1 1 d . . .
C20 C 0.3108(6) 0.4033(4) 0.1476(3) 0.0395(10) Uani 1 1 d . . .
H20A H 0.2807 0.4161 0.0818 0.047 Uiso 1 1 calc R . .
H20B H 0.3743 0.4612 0.1615 0.047 Uiso 1 1 calc R . .
C21 C 0.4357(7) 0.3036(4) 0.1533(3) 0.0401(10) Uani 1 1 d . . .
H21A H 0.4747 0.2949 0.2173 0.048 Uiso 1 1 calc R . .
H21B H 0.3664 0.2455 0.1469 0.048 Uiso 1 1 calc R . .
N22 N 0.6018(5) 0.2985(3) 0.0780(3) 0.0348(8) Uani 1 1 d D . .
H22 H 0.562(7) 0.321(4) 0.022(2) 0.040(13) Uiso 1 1 d D . .
C23 C 0.6935(8) 0.1897(4) 0.0713(4) 0.0448(11) Uani 1 1 d . . .
H23A H 0.6051 0.1441 0.0585 0.054 Uiso 1 1 calc R . .
H23B H 0.7340 0.1654 0.1333 0.054 Uiso 1 1 calc R . .
C24 C 0.8563(9) 0.1832(4) -0.0077(4) 0.0546(13) Uani 1 1 d . . .
H24A H 0.9184 0.1116 -0.0080 0.066 Uiso 1 1 calc R . .
H24B H 0.8133 0.1996 -0.0704 0.066 Uiso 1 1 calc R . .
C25 C 0.9915(8) 0.2559(5) 0.0037(5) 0.0625(15) Uani 1 1 d . . .
H25A H 1.0902 0.2535 -0.0525 0.075 Uiso 1 1 calc R . .
H25B H 1.0475 0.2342 0.0619 0.075 Uiso 1 1 calc R . .
C26 C 0.8956(7) 0.3654(4) 0.0121(4) 0.0517(12) Uani 1 1 d . . .
H26A H 0.9832 0.4116 0.0246 0.062 Uiso 1 1 calc R . .
H26B H 0.8530 0.3899 -0.0493 0.062 Uiso 1 1 calc R . .
C27 C 0.7343(7) 0.3703(4) 0.0921(4) 0.0417(10) Uani 1 1 d . . .
H27A H 0.7782 0.3518 0.1543 0.050 Uiso 1 1 calc R . .
H27B H 0.6718 0.4417 0.0943 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.45638(18) 0.34587(9) -0.11296(8) 0.0468(3) Uani 1 1 d . . .
Cl2 Cl 0.2939(2) 0.83077(9) 0.66624(9) 0.0520(3) Uani 1 1 d . . .
O30 O 0.4750(11) 0.1457(4) -0.2214(4) 0.068(3) Uani 0.750(19) 1 d PD A 1
H30 H 0.4733 0.1978 -0.1830 0.102 Uiso 0.750(19) 1 calc PR A 1
C31 C 0.361(3) 0.0752(10) -0.1750(11) 0.080(4) Uani 0.750(19) 1 d PDU A 1
H31A H 0.3721 0.0680 -0.1066 0.120 Uiso 0.750(19) 1 calc PR A 1
H31B H 0.3965 0.0082 -0.2035 0.120 Uiso 0.750(19) 1 calc PR A 1
H31C H 0.2341 0.0999 -0.1823 0.120 Uiso 0.750(19) 1 calc PR A 1
O30' O 0.328(5) 0.166(2) -0.200(2) 0.110(11) Uiso 0.250(19) 1 d PD A 2
H30' H 0.3376 0.2191 -0.1640 0.165 Uiso 0.250(19) 1 calc PR A 2
C31' C 0.369(11) 0.073(4) -0.149(4) 0.084(9) Uiso 0.250(19) 1 d PDU A 2
H31D H 0.4441 0.0834 -0.1001 0.126 Uiso 0.250(19) 1 calc PR A 2
H31E H 0.4368 0.0222 -0.1930 0.126 Uiso 0.250(19) 1 calc PR A 2
H31F H 0.2553 0.0471 -0.1168 0.126 Uiso 0.250(19) 1 calc PR A 2
O40 O -0.0198(9) 0.9986(5) 0.7243(8) 0.079(3) Uani 0.88(2) 1 d PDU B 1
H40 H 0.0818 0.9540 0.7099 0.118 Uiso 0.88(2) 1 calc PR B 1
C41 C -0.1191(19) 0.9654(10) 0.8090(13) 0.085(3) Uani 0.88(2) 1 d PDU B 1
H41A H -0.0567 0.9763 0.8626 0.127 Uiso 0.88(2) 1 calc PR B 1
H41B H -0.1302 0.8918 0.8073 0.127 Uiso 0.88(2) 1 calc PR B 1
H41C H -0.2412 1.0045 0.8175 0.127 Uiso 0.88(2) 1 calc PR B 1
O40' O 0.009(7) 1.007(4) 0.776(6) 0.078(9) Uiso 0.12(2) 1 d PDU B 2
H40' H 0.0778 1.0052 0.8226 0.118 Uiso 0.12(2) 1 calc PR B 2
C41' C -0.162(11) 0.981(11) 0.815(12) 0.087(11) Uiso 0.12(2) 1 d PDU B 2
H41D H -0.2046 1.0160 0.8751 0.130 Uiso 0.12(2) 1 calc PR B 2
H41E H -0.1560 0.9063 0.8282 0.130 Uiso 0.12(2) 1 calc PR B 2
H41F H -0.2480 1.0030 0.7697 0.130 Uiso 0.12(2) 1 calc PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1 1.972(3) . ?
Pt N8 2.026(4) . ?
Pt N14 2.044(4) . ?
Pt S19 2.3131(10) . ?
N1 C2 1.339(6) . ?
N1 C6 1.344(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.478(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.384(7) . ?
C5 C6 1.381(6) . ?
C6 C13 1.476(6) . ?
C7 N8 1.370(6) . ?
C7 C12 1.378(6) . ?
N8 C9 1.341(6) . ?
C9 C10 1.376(7) . ?
C10 C11 1.375(8) . ?
C11 C12 1.393(7) . ?
C13 N14 1.373(6) . ?
C13 C18 1.380(7) . ?
N14 C15 1.326(6) . ?
C15 C16 1.383(8) . ?
C16 C17 1.387(9) . ?
C17 C18 1.382(8) . ?
S19 C20 1.814(5) . ?
C20 C21 1.509(7) . ?
C21 N22 1.493(6) . ?
N22 C27 1.494(6) . ?
N22 C23 1.501(6) . ?
N22 Cl1 3.063(4) . ?
C23 C24 1.508(8) . ?
C24 C25 1.507(10) . ?
C25 C26 1.522(8) . ?
C26 C27 1.508(7) . ?
O30 C31 1.389(17) . ?
O30' C31' 1.40(2) . ?
O40 C41 1.372(14) . ?
O40' C41' 1.38(2) . ?

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 Pt N8 80.69(14) . . ?
N1 Pt N14 80.60(15) . . ?
N8 Pt N14 161.29(15) . . ?
N1 Pt S19 178.78(10) . . ?
N8 Pt S19 98.57(11) . . ?
N14 Pt S19 100.13(11) . . ?
C2 N1 C6 124.7(4) . . ?
C2 N1 Pt 117.5(3) . . ?
C6 N1 Pt 117.9(3) . . ?
N1 C2 C3 118.9(4) . . ?
N1 C2 C7 113.3(4) . . ?
C3 C2 C7 127.7(4) . . ?
C2 C3 C4 117.7(4) . . ?
C5 C4 C3 121.2(4) . . ?
C6 C5 C4 119.2(4) . . ?
N1 C6 C5 118.3(4) . . ?
N1 C6 C13 113.0(4) . . ?
C5 C6 C13 128.7(4) . . ?
N8 C7 C12 121.6(4) . . ?
N8 C7 C2 115.1(4) . . ?
C12 C7 C2 123.3(4) . . ?
C9 N8 C7 118.8(4) . . ?
C9 N8 Pt 127.7(3) . . ?
C7 N8 Pt 113.4(3) . . ?
N8 C9 C10 122.0(5) . . ?
C11 C10 C9 119.4(4) . . ?
C10 C11 C12 119.6(5) . . ?
C7 C12 C11 118.5(4) . . ?
N14 C13 C18 120.5(4) . . ?
N14 C13 C6 115.8(4) . . ?
C18 C13 C6 123.8(4) . . ?
C15 N14 C13 120.3(4) . . ?
C15 N14 Pt 126.9(3) . . ?
C13 N14 Pt 112.7(3) . . ?
N14 C15 C16 121.2(5) . . ?
C15 C16 C17 119.4(5) . . ?
C18 C17 C16 119.3(5) . . ?
C13 C18 C17 119.2(5) . . ?
C20 S19 Pt 103.57(15) . . ?
C21 C20 S19 110.9(3) . . ?
N22 C21 C20 113.5(4) . . ?
C21 N22 C27 113.3(4) . . ?
C21 N22 C23 110.6(4) . . ?
C27 N22 C23 110.9(4) . . ?
C21 N22 Cl1 105.2(3) . . ?
C27 N22 Cl1 112.3(3) . . ?
C23 N22 Cl1 104.1(3) . . ?
N22 C23 C24 110.8(4) . . ?
C25 C24 C23 112.4(5) . . ?
C24 C25 C26 110.1(5) . . ?
C27 C26 C25 111.1(5) . . ?
N22 C27 C26 111.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        72.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 1023715'
#######################################################################
#
#                 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_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H35 Cl3 N7 O Zn2, 0.5(Cl4 Zn), 0.5(C3 H6 O), 2(H2 O)'
_chemical_formula_sum            'C27.50 H42 Cl5 N7 O3.50 Zn2.50'
_chemical_formula_weight         867.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   14.9174(4)
_cell_length_b                   15.4884(5)
_cell_length_c                   18.5245(5)
_cell_angle_alpha                69.026(3)
_cell_angle_beta                 81.075(2)
_cell_angle_gamma                63.677(3)
_cell_volume                     3582.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    16033
_cell_measurement_theta_min      2.5524
_cell_measurement_theta_max      72.2889

_exptl_crystal_description       needles
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    5.773
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
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      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29201
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         72.44
_reflns_number_total             13810
_reflns_number_gt                11772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0632P)²+1.4255P] 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         13810
_refine_ls_number_parameters     876
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.064
_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
Zn1A Zn 0.94601(2) 0.60227(3) 0.669036(19) 0.02854(9) Uani 1 1 d . . .
Zn2A Zn 0.78737(3) 0.76480(3) 0.06582(2) 0.03005(9) Uani 1 1 d . . .
Cl1A Cl 1.09079(6) 0.61499(8) 0.62315(5) 0.0513(2) Uani 1 1 d . . .
Cl2A Cl 0.94641(5) 0.55351(5) 0.80125(3) 0.03389(14) Uani 1 1 d . . .
Cl3A Cl 0.89361(5) 0.81562(6) 0.09183(4) 0.04153(16) Uani 1 1 d . . .
N1A N 0.84963(16) 0.63235(16) 0.58344(12) 0.0268(4) Uani 1 1 d . . .
C2A C 0.78056(19) 0.7273(2) 0.55270(14) 0.0281(5) Uani 1 1 d . . .
C3A C 0.72786(19) 0.7569(2) 0.48575(15) 0.0291(5) Uani 1 1 d . . .
H3AA H 0.6803 0.8252 0.4638 0.035 Uiso 1 1 calc R . .
C4A C 0.74722(19) 0.6834(2) 0.45207(14) 0.0278(5) Uani 1 1 d . . .
C5A C 0.81698(19) 0.5824(2) 0.48619(14) 0.0274(5) Uani 1 1 d . . .
H5AA H 0.8290 0.5307 0.4650 0.033 Uiso 1 1 calc R . .
C6A C 0.86754(18) 0.56082(19) 0.55163(14) 0.0259(5) Uani 1 1 d . . .
C7A C 0.7644(2) 0.7958(2) 0.59744(15) 0.0299(5) Uani 1 1 d . . .
N8A N 0.83291(18) 0.75750(17) 0.65341(13) 0.0321(5) Uani 1 1 d . . .
C9A C 0.8207(3) 0.8116(2) 0.69935(17) 0.0400(7) Uani 1 1 d . . .
H9AA H 0.8698 0.7855 0.7378 0.048 Uiso 1 1 calc R . .
C10A C 0.7397(3) 0.9038(2) 0.69330(18) 0.0446(7) Uani 1 1 d . . .
H10A H 0.7329 0.9401 0.7271 0.054 Uiso 1 1 calc R . .
C11A C 0.6688(3) 0.9417(2) 0.63664(19) 0.0440(7) Uani 1 1 d . . .
H11A H 0.6118 1.0044 0.6317 0.053 Uiso 1 1 calc R . .
C12A C 0.6813(2) 0.8881(2) 0.58736(17) 0.0376(6) Uani 1 1 d . . .
H12A H 0.6340 0.9138 0.5475 0.045 Uiso 1 1 calc R . .
C13A C 0.94359(18) 0.45788(19) 0.59395(14) 0.0257(5) Uani 1 1 d . . .
N14A N 0.98390(16) 0.45456(17) 0.65622(13) 0.0297(4) Uani 1 1 d . . .
C15A C 1.0508(2) 0.3648(2) 0.69923(16) 0.0340(6) Uani 1 1 d . . .
H15A H 1.0789 0.3622 0.7430 0.041 Uiso 1 1 calc R . .
C16A C 1.0806(2) 0.2761(2) 0.68288(18) 0.0366(6) Uani 1 1 d . . .
H16A H 1.1280 0.2135 0.7150 0.044 Uiso 1 1 calc R . .
C17A C 1.0403(2) 0.2795(2) 0.61878(17) 0.0339(6) Uani 1 1 d . . .
H17A H 1.0602 0.2194 0.6059 0.041 Uiso 1 1 calc R . .
C18A C 0.97040(19) 0.3722(2) 0.57357(15) 0.0295(5) Uani 1 1 d . . .
H18A H 0.9416 0.3765 0.5294 0.035 Uiso 1 1 calc R . .
O19A O 0.70273(14) 0.70018(14) 0.38754(10) 0.0300(4) Uani 1 1 d . . .
C20A C 0.6306(2) 0.8031(2) 0.34982(15) 0.0324(6) Uani 1 1 d . . .
H20A H 0.6617 0.8515 0.3366 0.039 Uiso 1 1 calc R . .
H20B H 0.5730 0.8238 0.3843 0.039 Uiso 1 1 calc R . .
C21A C 0.5965(2) 0.8025(2) 0.27730(15) 0.0339(6) Uani 1 1 d . . .
H21A H 0.5397 0.8684 0.2537 0.041 Uiso 1 1 calc R . .
H21B H 0.5733 0.7478 0.2907 0.041 Uiso 1 1 calc R . .
C22A C 0.6825(2) 0.7848(2) 0.21927(14) 0.0290(5) Uani 1 1 d . . .
H22A H 0.6986 0.8446 0.2015 0.035 Uiso 1 1 calc R . .
H22B H 0.7422 0.7250 0.2466 0.035 Uiso 1 1 calc R . .
N23A N 0.66390(16) 0.76765(16) 0.15021(12) 0.0282(4) Uani 1 1 d . . .
C24A C 0.5699(2) 0.8506(2) 0.10997(15) 0.0323(6) Uani 1 1 d . . .
H24A H 0.5586 0.9152 0.1167 0.039 Uiso 1 1 calc R . .
H24B H 0.5127 0.8341 0.1330 0.039 Uiso 1 1 calc R . .
C25A C 0.5766(2) 0.8632(2) 0.02438(16) 0.0333(6) Uani 1 1 d . . .
H25A H 0.5817 0.8008 0.0173 0.040 Uiso 1 1 calc R . .
H25B H 0.5155 0.9212 -0.0026 0.040 Uiso 1 1 calc R . .
N26A N 0.66497(18) 0.88195(18) -0.00837(13) 0.0342(5) Uani 1 1 d D . .
H26A H 0.656(3) 0.9407(14) -0.003(2) 0.036(9) Uiso 1 1 d D . .
C27A C 0.6882(3) 0.8809(3) -0.08886(17) 0.0443(7) Uani 1 1 d . . .
H27A H 0.7277 0.9208 -0.1143 0.053 Uiso 1 1 calc R . .
H27B H 0.6254 0.9123 -0.1185 0.053 Uiso 1 1 calc R . .
C28A C 0.7473(3) 0.7716(3) -0.08757(17) 0.0457(7) Uani 1 1 d . . .
H28A H 0.7055 0.7332 -0.0665 0.055 Uiso 1 1 calc R . .
H28B H 0.7674 0.7700 -0.1407 0.055 Uiso 1 1 calc R . .
N29A N 0.8370(2) 0.7246(2) -0.03852(15) 0.0413(6) Uani 1 1 d D . .
H29A H 0.882(2) 0.749(3) -0.0637(19) 0.042(9) Uiso 1 1 d D . .
C30A C 0.8870(3) 0.6127(3) -0.0149(2) 0.0495(8) Uani 1 1 d . . .
H30A H 0.9578 0.5891 -0.0020 0.059 Uiso 1 1 calc R . .
H30B H 0.8855 0.5902 -0.0582 0.059 Uiso 1 1 calc R . .
C31A C 0.8353(3) 0.5666(2) 0.0545(2) 0.0465(7) Uani 1 1 d . . .
H31A H 0.7661 0.5853 0.0404 0.056 Uiso 1 1 calc R . .
H31B H 0.8715 0.4914 0.0718 0.056 Uiso 1 1 calc R . .
N32A N 0.83310(18) 0.60459(18) 0.11735(14) 0.0349(5) Uani 1 1 d D . .
H32A H 0.8957(11) 0.576(3) 0.136(2) 0.042(9) Uiso 1 1 d D . .
C33A C 0.7673(2) 0.5818(2) 0.18285(17) 0.0368(6) Uani 1 1 d . . .
H33A H 0.7946 0.5744 0.2312 0.044 Uiso 1 1 calc R . .
H33B H 0.7651 0.5166 0.1888 0.044 Uiso 1 1 calc R . .
C34A C 0.6626(2) 0.6667(2) 0.16882(17) 0.0343(6) Uani 1 1 d . . .
H34A H 0.6314 0.6665 0.1255 0.041 Uiso 1 1 calc R . .
H34B H 0.6215 0.6546 0.2155 0.041 Uiso 1 1 calc R . .
Zn1B Zn 0.34182(3) 0.75115(3) 0.37396(2) 0.03003(9) Uani 1 1 d . . .
Zn2B Zn 0.71699(3) 0.28021(3) 0.91194(2) 0.03855(10) Uani 1 1 d . . .
Cl1B Cl 0.23020(5) 0.68129(6) 0.40146(4) 0.04051(16) Uani 1 1 d . . .
Cl2B Cl 0.32920(5) 0.85939(5) 0.25116(4) 0.03834(15) Uani 1 1 d . . .
Cl3B Cl 0.55377(7) 0.32166(9) 0.90606(5) 0.0631(3) Uani 1 1 d . . .
N1B N 0.43764(16) 0.70866(16) 0.46297(12) 0.0277(4) Uani 1 1 d . . .
C2B C 0.40981(19) 0.76107(19) 0.51252(15) 0.0284(5) Uani 1 1 d . . .
C3B C 0.4699(2) 0.7350(2) 0.57394(16) 0.0319(5) Uani 1 1 d . . .
H3BA H 0.4505 0.7753 0.6069 0.038 Uiso 1 1 calc R . .
C4B C 0.55970(19) 0.6476(2) 0.58553(15) 0.0292(5) Uani 1 1 d . . .
C5B C 0.58672(19) 0.59079(19) 0.53582(15) 0.0277(5) Uani 1 1 d . . .
H5BA H 0.6467 0.5300 0.5441 0.033 Uiso 1 1 calc R . .
C6B C 0.52453(19) 0.62450(19) 0.47402(15) 0.0272(5) Uani 1 1 d . . .
C7B C 0.3083(2) 0.8474(2) 0.49728(16) 0.0333(6) Uani 1 1 d . . .
N8B N 0.26308(18) 0.86190(19) 0.43393(14) 0.0367(5) Uani 1 1 d . . .
C9B C 0.1714(2) 0.9370(3) 0.4163(2) 0.0463(8) Uani 1 1 d . . .
H9BA H 0.1392 0.9476 0.3715 0.056 Uiso 1 1 calc R . .
C10B C 0.1218(2) 0.9996(3) 0.4601(2) 0.0501(8) Uani 1 1 d . . .
H10B H 0.0569 1.0526 0.4454 0.060 Uiso 1 1 calc R . .
C11B C 0.1671(3) 0.9843(3) 0.5251(2) 0.0486(8) Uani 1 1 d . . .
H11B H 0.1341 1.0264 0.5565 0.058 Uiso 1 1 calc R . .
C12B C 0.2626(2) 0.9062(2) 0.54443(19) 0.0428(7) Uani 1 1 d . . .
H12B H 0.2955 0.8938 0.5895 0.051 Uiso 1 1 calc R . .
C13B C 0.54559(19) 0.57291(19) 0.41535(15) 0.0278(5) Uani 1 1 d . . .
N14B N 0.47469(17) 0.61736(17) 0.36037(13) 0.0291(4) Uani 1 1 d . . .
C15B C 0.4872(2) 0.5762(2) 0.30549(16) 0.0335(6) Uani 1 1 d . . .
H15B H 0.4372 0.6085 0.2666 0.040 Uiso 1 1 calc R . .
C16B C 0.5696(2) 0.4887(2) 0.30262(17) 0.0372(6) Uani 1 1 d . . .
H16B H 0.5756 0.4604 0.2633 0.045 Uiso 1 1 calc R . .
C17B C 0.6434(2) 0.4430(2) 0.35855(18) 0.0375(6) Uani 1 1 d . . .
H17B H 0.7013 0.3830 0.3579 0.045 Uiso 1 1 calc R . .
C18B C 0.6320(2) 0.4859(2) 0.41554(17) 0.0331(6) Uani 1 1 d . . .
H18B H 0.6822 0.4563 0.4539 0.040 Uiso 1 1 calc R . .
O19B O 0.62458(14) 0.61144(15) 0.64358(11) 0.0341(4) Uani 1 1 d . . .
C20B C 0.5986(2) 0.6641(2) 0.70008(17) 0.0366(6) Uani 1 1 d . . .
H20C H 0.5308 0.6735 0.7209 0.044 Uiso 1 1 calc R . .
H20D H 0.5998 0.7318 0.6761 0.044 Uiso 1 1 calc R . .
C21B C 0.6762(2) 0.5975(2) 0.76403(17) 0.0380(6) Uani 1 1 d . . .
H21C H 0.6692 0.6351 0.7994 0.046 Uiso 1 1 calc R . .
H21D H 0.7441 0.5799 0.7415 0.046 Uiso 1 1 calc R . .
C22B C 0.6624(2) 0.5002(2) 0.80899(17) 0.0369(6) Uani 1 1 d . . .
H22C H 0.6026 0.5177 0.8421 0.044 Uiso 1 1 calc R . .
H22D H 0.6484 0.4755 0.7715 0.044 Uiso 1 1 calc R . .
N23B N 0.74774(17) 0.41505(18) 0.85865(13) 0.0335(5) Uani 1 1 d . . .
C24B C 0.7669(3) 0.4423(2) 0.92187(17) 0.0397(6) Uani 1 1 d . . .
H24C H 0.7028 0.4878 0.9390 0.048 Uiso 1 1 calc R . .
H24D H 0.8099 0.4795 0.9026 0.048 Uiso 1 1 calc R . .
C25B C 0.8181(3) 0.3470(3) 0.99027(18) 0.0427(7) Uani 1 1 d . . .
H25C H 0.8856 0.3046 0.9751 0.051 Uiso 1 1 calc R . .
H25D H 0.8255 0.3665 1.0337 0.051 Uiso 1 1 calc R . .
N26B N 0.7565(2) 0.2888(2) 1.01436(14) 0.0425(6) Uani 1 1 d D . .
H26B H 0.6996(15) 0.323(2) 1.0359(19) 0.040(9) Uiso 1 1 d D . .
C27B C 0.8066(3) 0.1843(3) 1.06830(19) 0.0549(9) Uani 1 1 d . . .
H27C H 0.7559 0.1631 1.1009 0.066 Uiso 1 1 calc R . .
H27D H 0.8523 0.1826 1.1027 0.066 Uiso 1 1 calc R . .
C28B C 0.8650(3) 0.1111(3) 1.0241(2) 0.0537(9) Uani 1 1 d . . .
H28C H 0.9212 0.1268 0.9967 0.064 Uiso 1 1 calc R . .
H28D H 0.8930 0.0405 1.0605 0.064 Uiso 1 1 calc R . .
N29B N 0.7989(2) 0.1205(2) 0.96834(17) 0.0481(6) Uani 1 1 d D . .
H29B H 0.754(2) 0.097(3) 0.995(2) 0.059(12) Uiso 1 1 d D . .
C30B C 0.8492(3) 0.0722(3) 0.9090(2) 0.0577(9) Uani 1 1 d . . .
H30C H 0.8027 0.0563 0.8889 0.069 Uiso 1 1 calc R . .
H30D H 0.9077 0.0077 0.9320 0.069 Uiso 1 1 calc R . .
C31B C 0.8830(3) 0.1431(3) 0.8437(2) 0.0531(8) Uani 1 1 d . . .
H31C H 0.9349 0.1533 0.8626 0.064 Uiso 1 1 calc R . .
H31D H 0.9123 0.1127 0.8021 0.064 Uiso 1 1 calc R . .
N32B N 0.7973(2) 0.2413(2) 0.81342(15) 0.0414(6) Uani 1 1 d D . .
H32B H 0.759(2) 0.231(3) 0.787(2) 0.050(10) Uiso 1 1 d D . .
C33B C 0.8261(3) 0.3246(3) 0.76455(18) 0.0438(7) Uani 1 1 d . . .
H33C H 0.7736 0.3744 0.7251 0.053 Uiso 1 1 calc R . .
H33D H 0.8893 0.2962 0.7374 0.053 Uiso 1 1 calc R . .
C34B C 0.8394(2) 0.3775(2) 0.81386(18) 0.0386(6) Uani 1 1 d . . .
H34C H 0.8965 0.3294 0.8497 0.046 Uiso 1 1 calc R . .
H34D H 0.8546 0.4355 0.7804 0.046 Uiso 1 1 calc R . .
Zn3 Zn 0.62924(10) 1.10285(12) 0.25568(8) 0.0383(5) Uani 0.920(5) 1 d PDU A 1
Cl4 Cl 0.57524(16) 1.03916(16) 0.37518(10) 0.0453(5) Uani 0.920(5) 1 d PDU A 1
Cl5 Cl 0.66608(11) 1.23504(7) 0.24723(7) 0.0428(3) Uani 0.920(5) 1 d PDU A 1
Cl6 Cl 0.77072(8) 0.98348(6) 0.22620(7) 0.0465(3) Uani 0.920(5) 1 d PDU A 1
Cl7 Cl 0.50676(9) 1.16214(15) 0.16694(7) 0.0691(5) Uani 0.920(5) 1 d PDU A 1
Zn3' Zn 0.6302(12) 1.0960(13) 0.2605(10) 0.046(6) Uiso 0.080(5) 1 d PDU A 2
Cl4' Cl 0.5726(15) 1.0476(17) 0.3836(8) 0.031(4) Uiso 0.080(5) 1 d PDU A 2
Cl5' Cl 0.6329(15) 1.2500(11) 0.2329(11) 0.070(5) Uiso 0.080(5) 1 d PDU A 2
Cl6' Cl 0.7902(10) 0.9812(11) 0.2534(12) 0.073(5) Uiso 0.080(5) 1 d PDU A 2
Cl7' Cl 0.5288(10) 1.1024(13) 0.1772(6) 0.053(3) Uiso 0.080(5) 1 d PDU A 2
O40 O 0.9585(3) 0.8283(4) -0.1609(2) 0.0973(12) Uani 1 1 d . . .
C40 C 1.0236(3) 0.8204(4) -0.2094(2) 0.0624(10) Uani 1 1 d . . .
C41 C 1.0931(4) 0.7205(5) -0.2189(4) 0.0926(17) Uani 1 1 d . . .
H41A H 1.0691 0.6686 -0.1884 0.139 Uiso 1 1 calc R . .
H41B H 1.1601 0.7007 -0.2011 0.139 Uiso 1 1 calc R . .
H41C H 1.0959 0.7263 -0.2736 0.139 Uiso 1 1 calc R . .
C42 C 1.0390(4) 0.9130(4) -0.2624(3) 0.0847(15) Uani 1 1 d . . .
H42A H 0.9838 0.9747 -0.2558 0.127 Uiso 1 1 calc R . .
H42B H 1.0406 0.9154 -0.3161 0.127 Uiso 1 1 calc R . .
H42C H 1.1024 0.9088 -0.2495 0.127 Uiso 1 1 calc R . .
O50 O 0.6652(2) 1.0293(2) 0.06574(15) 0.0540(6) Uani 1 1 d . . .
O60 O 1.0332(3) 0.8178(3) 0.4808(3) 0.0950(12) Uani 1 1 d . . .
O70 O 0.5335(5) 0.3787(4) 1.0711(3) 0.1041(19) Uani 0.774(6) 1 d PU B 1
O80 O 0.6576(4) 0.4546(5) 1.1158(3) 0.1026(17) Uani 0.774(6) 1 d PU B 1
O70' O 0.6043(19) 0.4185(19) 1.0874(15) 0.121(5) Uiso 0.226(6) 1 d PU B 2
O80' O 0.4163(16) 0.3438(17) 1.0505(13) 0.109(4) Uiso 0.226(6) 1 d PU B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A N1A 2.094(2) . ?
Zn1A N8A 2.183(2) . ?
Zn1A N14A 2.193(2) . ?
Zn1A Cl1A 2.2614(8) . ?
Zn1A Cl2A 2.2903(7) . ?
Zn2A N32A 2.131(2) . ?
Zn2A N26A 2.138(2) . ?
Zn2A N29A 2.164(3) . ?
Zn2A N23A 2.219(2) . ?
Zn2A Cl3A 2.2311(8) . ?
N1A C2A 1.337(3) . ?
N1A C6A 1.342(3) . ?
C2A C3A 1.394(4) . ?
C2A C7A 1.486(4) . ?
C3A C4A 1.390(4) . ?
C4A O19A 1.344(3) . ?
C4A C5A 1.407(4) . ?
C5A C6A 1.385(4) . ?
C6A C13A 1.490(3) . ?
C7A N8A 1.350(3) . ?
C7A C12A 1.387(4) . ?
N8A C9A 1.336(4) . ?
C9A C10A 1.381(5) . ?
C10A C11A 1.385(5) . ?
C11A C12A 1.383(4) . ?
C13A N14A 1.357(3) . ?
C13A C18A 1.380(4) . ?
N14A C15A 1.336(4) . ?
C15A C16A 1.376(4) . ?
C16A C17A 1.386(4) . ?
C17A C18A 1.390(4) . ?
O19A C20A 1.449(3) . ?
C20A C21A 1.513(4) . ?
C21A C22A 1.532(4) . ?
C22A N23A 1.484(3) . ?
N23A C34A 1.484(4) . ?
N23A C24A 1.487(3) . ?
C24A C25A 1.519(4) . ?
C25A N26A 1.468(4) . ?
N26A C27A 1.482(4) . ?
C27A C28A 1.515(5) . ?
C28A N29A 1.479(4) . ?
N29A C30A 1.470(4) . ?
C30A C31A 1.510(5) . ?
C31A N32A 1.471(4) . ?
N32A C33A 1.480(4) . ?
C33A C34A 1.516(4) . ?
Zn1B N1B 2.077(2) . ?
Zn1B N8B 2.175(3) . ?
Zn1B N14B 2.205(2) . ?
Zn1B Cl1B 2.2678(8) . ?
Zn1B Cl2B 2.2680(7) . ?
Zn2B N26B 2.137(3) . ?
Zn2B N29B 2.138(3) . ?
Zn2B N32B 2.144(3) . ?
Zn2B N23B 2.186(2) . ?
Zn2B Cl3B 2.2358(9) . ?
N1B C2B 1.338(4) . ?
N1B C6B 1.347(3) . ?
C2B C3B 1.388(4) . ?
C2B C7B 1.493(4) . ?
C3B C4B 1.396(4) . ?
C4B O19B 1.348(3) . ?
C4B C5B 1.391(4) . ?
C5B C6B 1.384(4) . ?
C6B C13B 1.487(4) . ?
C7B N8B 1.344(4) . ?
C7B C12B 1.375(4) . ?
N8B C9B 1.336(4) . ?
C9B C10B 1.373(5) . ?
C10B C11B 1.367(5) . ?
C11B C12B 1.392(5) . ?
C13B N14B 1.348(3) . ?
C13B C18B 1.392(4) . ?
N14B C15B 1.332(4) . ?
C15B C16B 1.380(4) . ?
C16B C17B 1.388(4) . ?
C17B C18B 1.389(4) . ?
O19B C20B 1.454(4) . ?
C20B C21B 1.516(4) . ?
C21B C22B 1.526(4) . ?
C22B N23B 1.487(4) . ?
N23B C34B 1.478(4) . ?
N23B C24B 1.482(4) . ?
C24B C25B 1.526(4) . ?
C25B N26B 1.474(4) . ?
N26B C27B 1.476(5) . ?
C27B C28B 1.510(6) . ?
C28B N29B 1.465(5) . ?
N29B C30B 1.472(5) . ?
C30B C31B 1.506(6) . ?
C31B N32B 1.466(5) . ?
N32B C33B 1.484(4) . ?
C33B C34B 1.511(4) . ?
Zn3 Cl6 2.2528(15) . ?
Zn3 Cl4 2.2608(17) . ?
Zn3 Cl7 2.2906(16) . ?
Zn3 Cl5 2.2937(16) . ?
Zn3' Cl7' 2.271(13) . ?
Zn3' Cl5' 2.271(13) . ?
Zn3' Cl6' 2.277(13) . ?
Zn3' Cl4' 2.288(13) . ?
O40 C40 1.212(6) . ?
C40 C41 1.489(8) . ?
C40 C42 1.512(7) . ?

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
N1A Zn1A N8A 74.91(8) . . ?
N1A Zn1A N14A 74.25(8) . . ?
N8A Zn1A N14A 146.69(9) . . ?
N1A Zn1A Cl1A 114.19(6) . . ?
N8A Zn1A Cl1A 106.41(7) . . ?
N14A Zn1A Cl1A 97.47(6) . . ?
N1A Zn1A Cl2A 136.40(6) . . ?
N8A Zn1A Cl2A 94.80(6) . . ?
N14A Zn1A Cl2A 98.85(6) . . ?
Cl1A Zn1A Cl2A 109.38(3) . . ?
N32A Zn2A N26A 132.50(10) . . ?
N32A Zn2A N29A 82.37(10) . . ?
N26A Zn2A N29A 81.10(10) . . ?
N32A Zn2A N23A 81.66(9) . . ?
N26A Zn2A N23A 81.26(9) . . ?
N29A Zn2A N23A 137.46(10) . . ?
N32A Zn2A Cl3A 112.14(7) . . ?
N26A Zn2A Cl3A 115.30(7) . . ?
N29A Zn2A Cl3A 108.09(8) . . ?
N23A Zn2A Cl3A 114.45(6) . . ?
C2A N1A C6A 120.2(2) . . ?
C2A N1A Zn1A 119.28(18) . . ?
C6A N1A Zn1A 119.69(17) . . ?
N1A C2A C3A 122.1(2) . . ?
N1A C2A C7A 113.9(2) . . ?
C3A C2A C7A 124.1(2) . . ?
C4A C3A C2A 117.8(2) . . ?
O19A C4A C3A 124.8(2) . . ?
O19A C4A C5A 115.1(2) . . ?
C3A C4A C5A 120.1(2) . . ?
C6A C5A C4A 117.9(2) . . ?
N1A C6A C5A 121.8(2) . . ?
N1A C6A C13A 114.1(2) . . ?
C5A C6A C13A 124.1(2) . . ?
N8A C7A C12A 122.0(3) . . ?
N8A C7A C2A 114.7(2) . . ?
C12A C7A C2A 123.1(2) . . ?
C9A N8A C7A 118.6(2) . . ?
C9A N8A Zn1A 125.27(19) . . ?
C7A N8A Zn1A 115.74(18) . . ?
N8A C9A C10A 122.9(3) . . ?
C9A C10A C11A 118.3(3) . . ?
C12A C11A C10A 119.7(3) . . ?
C11A C12A C7A 118.5(3) . . ?
N14A C13A C18A 122.1(2) . . ?
N14A C13A C6A 114.0(2) . . ?
C18A C13A C6A 124.0(2) . . ?
C15A N14A C13A 118.4(2) . . ?
C15A N14A Zn1A 125.28(19) . . ?
C13A N14A Zn1A 115.92(17) . . ?
N14A C15A C16A 122.9(3) . . ?
C15A C16A C17A 118.8(3) . . ?
C16A C17A C18A 119.0(3) . . ?
C13A C18A C17A 118.8(3) . . ?
C4A O19A C20A 117.4(2) . . ?
O19A C20A C21A 106.8(2) . . ?
C20A C21A C22A 110.3(2) . . ?
N23A C22A C21A 115.9(2) . . ?
C34A N23A C22A 112.6(2) . . ?
C34A N23A C24A 110.5(2) . . ?
C22A N23A C24A 111.3(2) . . ?
C34A N23A Zn2A 104.25(16) . . ?
C22A N23A Zn2A 110.63(16) . . ?
C24A N23A Zn2A 107.22(16) . . ?
N23A C24A C25A 110.2(2) . . ?
N26A C25A C24A 109.3(2) . . ?
C25A N26A C27A 114.5(2) . . ?
C25A N26A Zn2A 106.04(16) . . ?
C27A N26A Zn2A 109.69(19) . . ?
N26A C27A C28A 109.0(2) . . ?
N29A C28A C27A 108.7(3) . . ?
C30A N29A C28A 114.6(3) . . ?
C30A N29A Zn2A 107.16(19) . . ?
C28A N29A Zn2A 106.64(18) . . ?
N29A C30A C31A 110.2(3) . . ?
N32A C31A C30A 109.4(3) . . ?
C31A N32A C33A 114.8(3) . . ?
C31A N32A Zn2A 106.12(18) . . ?
C33A N32A Zn2A 110.85(17) . . ?
N32A C33A C34A 110.2(2) . . ?
N23A C34A C33A 111.3(2) . . ?
N1B Zn1B N8B 75.24(9) . . ?
N1B Zn1B N14B 75.10(8) . . ?
N8B Zn1B N14B 150.33(9) . . ?
N1B Zn1B Cl1B 116.47(7) . . ?
N8B Zn1B Cl1B 96.22(7) . . ?
N14B Zn1B Cl1B 97.65(6) . . ?
N1B Zn1B Cl2B 130.07(7) . . ?
N8B Zn1B Cl2B 99.28(7) . . ?
N14B Zn1B Cl2B 99.02(6) . . ?
Cl1B Zn1B Cl2B 113.46(3) . . ?
N26B Zn2B N29B 82.17(11) . . ?
N26B Zn2B N32B 134.89(11) . . ?
N29B Zn2B N32B 81.91(12) . . ?
N26B Zn2B N23B 81.80(10) . . ?
N29B Zn2B N23B 137.91(10) . . ?
N32B Zn2B N23B 82.45(10) . . ?
N26B Zn2B Cl3B 112.52(9) . . ?
N29B Zn2B Cl3B 111.29(9) . . ?
N32B Zn2B Cl3B 112.59(8) . . ?
N23B Zn2B Cl3B 110.80(7) . . ?
C2B N1B C6B 119.9(2) . . ?
C2B N1B Zn1B 119.81(17) . . ?
C6B N1B Zn1B 120.10(18) . . ?
N1B C2B C3B 122.4(2) . . ?
N1B C2B C7B 114.4(2) . . ?
C3B C2B C7B 123.3(2) . . ?
C2B C3B C4B 117.6(3) . . ?
O19B C4B C5B 115.6(2) . . ?
O19B C4B C3B 124.4(2) . . ?
C5B C4B C3B 120.0(2) . . ?
C6B C5B C4B 118.7(2) . . ?
N1B C6B C5B 121.3(2) . . ?
N1B C6B C13B 114.3(2) . . ?
C5B C6B C13B 124.4(2) . . ?
N8B C7B C12B 122.0(3) . . ?
N8B C7B C2B 114.2(2) . . ?
C12B C7B C2B 123.7(3) . . ?
C9B N8B C7B 118.3(3) . . ?
C9B N8B Zn1B 125.3(2) . . ?
C7B N8B Zn1B 116.21(18) . . ?
N8B C9B C10B 122.8(3) . . ?
C11B C10B C9B 119.1(3) . . ?
C10B C11B C12B 118.9(3) . . ?
C7B C12B C11B 118.9(3) . . ?
N14B C13B C18B 121.6(3) . . ?
N14B C13B C6B 115.0(2) . . ?
C18B C13B C6B 123.4(2) . . ?
C15B N14B C13B 119.1(2) . . ?
C15B N14B Zn1B 125.53(19) . . ?
C13B N14B Zn1B 115.26(18) . . ?
N14B C15B C16B 122.9(3) . . ?
C15B C16B C17B 118.3(3) . . ?
C16B C17B C18B 119.4(3) . . ?
C17B C18B C13B 118.6(3) . . ?
C4B O19B C20B 118.5(2) . . ?
O19B C20B C21B 106.4(2) . . ?
C20B C21B C22B 109.9(2) . . ?
N23B C22B C21B 116.4(2) . . ?
C34B N23B C24B 111.5(2) . . ?
C34B N23B C22B 112.7(2) . . ?
C24B N23B C22B 111.7(2) . . ?
C34B N23B Zn2B 102.46(18) . . ?
C24B N23B Zn2B 107.47(17) . . ?
C22B N23B Zn2B 110.60(17) . . ?
N23B C24B C25B 110.8(2) . . ?
N26B C25B C24B 108.6(3) . . ?
C25B N26B C27B 114.7(3) . . ?
C25B N26B Zn2B 107.08(18) . . ?
C27B N26B Zn2B 108.5(2) . . ?
N26B C27B C28B 110.4(3) . . ?
N29B C28B C27B 109.4(3) . . ?
C28B N29B C30B 115.5(3) . . ?
C28B N29B Zn2B 106.1(2) . . ?
C30B N29B Zn2B 108.5(2) . . ?
N29B C30B C31B 109.8(3) . . ?
N32B C31B C30B 109.6(3) . . ?
C31B N32B C33B 113.6(3) . . ?
C31B N32B Zn2B 106.4(2) . . ?
C33B N32B Zn2B 108.76(19) . . ?
N32B C33B C34B 110.2(2) . . ?
N23B C34B C33B 110.5(2) . . ?
Cl6 Zn3 Cl4 111.03(8) . . ?
Cl6 Zn3 Cl7 110.11(7) . . ?
Cl4 Zn3 Cl7 109.35(8) . . ?
Cl6 Zn3 Cl5 106.51(7) . . ?
Cl4 Zn3 Cl5 111.43(7) . . ?
Cl7 Zn3 Cl5 108.34(8) . . ?
Cl7' Zn3' Cl5' 111.1(7) . . ?
Cl7' Zn3' Cl6' 110.9(7) . . ?
Cl5' Zn3' Cl6' 107.6(7) . . ?
Cl7' Zn3' Cl4' 108.7(7) . . ?
Cl5' Zn3' Cl4' 109.6(7) . . ?
Cl6' Zn3' Cl4' 108.9(7) . . ?
O40 C40 C41 122.4(5) . . ?
O40 C40 C42 120.7(5) . . ?
C41 C40 C42 116.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 1023716'
#######################################################################
#
#                 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_9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H35 Cu2 Cl3 N7 O, Cl, 6.5(H2 O)'
_chemical_formula_sum            'C26 H48 Cl4 Cu2 N7 O7.50'
_chemical_formula_weight         847.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   38.832(4)
_cell_length_b                   14.0405(8)
_cell_length_c                   13.7761(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.090(9)
_cell_angle_gamma                90.00
_cell_volume                     7370.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173
_cell_measurement_reflns_used    4455
_cell_measurement_theta_min      2.3169
_cell_measurement_theta_max      72.5177

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512
_exptl_absorpt_coefficient_mu    4.532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
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      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24406
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         72.67
_reflns_number_total             7202
_reflns_number_gt                4286
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1359P)²+1.2030P] 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         7202
_refine_ls_number_parameters     431
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2702
_refine_ls_wR_factor_gt          0.2300
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.162
_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 0.53559(2) 0.73164(5) 0.43124(6) 0.0745(3) Uani 1 1 d . . .
Cl1 Cl 0.53194(6) 0.74387(9) 0.61265(12) 0.0919(5) Uani 1 1 d . . .
Cl2 Cl 0.58569(6) 0.80870(14) 0.42795(15) 0.1090(7) Uani 1 1 d . . .
Cu2 Cu 0.31688(6) 0.2170(4) 0.37560(17) 0.0862(9) Uani 0.604(8) 1 d PDU A 1
Cl3 Cl 0.32749(12) 0.3240(4) 0.5144(3) 0.0878(11) Uani 0.604(8) 1 d PDU A 1
Cu2' Cu 0.31060(9) 0.2647(4) 0.3624(3) 0.0717(9) Uani 0.396(8) 1 d PDU A 2
Cl3' Cl 0.32193(16) 0.3663(5) 0.5041(4) 0.0790(15) Uani 0.396(8) 1 d PDU A 2
N1 N 0.49347(12) 0.6604(3) 0.3759(3) 0.0616(10) Uani 1 1 d . . .
C2 C 0.49511(13) 0.5649(3) 0.3720(3) 0.0545(10) Uani 1 1 d . . .
C3 C 0.46580(14) 0.5124(3) 0.3356(4) 0.0613(11) Uani 1 1 d . . .
H3A H 0.4668 0.4448 0.3336 0.074 Uiso 1 1 calc R . .
C4 C 0.43451(15) 0.5606(4) 0.3017(4) 0.0725(14) Uani 1 1 d D A .
C5 C 0.43320(16) 0.6600(4) 0.3043(4) 0.0776(15) Uani 1 1 d . . .
H5A H 0.4120 0.6938 0.2814 0.093 Uiso 1 1 calc R . .
C6 C 0.46386(17) 0.7064(4) 0.3415(4) 0.0717(15) Uani 1 1 d . . .
C7 C 0.53080(13) 0.5278(3) 0.4124(4) 0.0595(11) Uani 1 1 d . . .
N8 N 0.55504(12) 0.5955(3) 0.4436(3) 0.0640(10) Uani 1 1 d . . .
C9 C 0.58771(16) 0.5716(5) 0.4793(5) 0.0779(15) Uani 1 1 d . . .
H9A H 0.6047 0.6201 0.4989 0.093 Uiso 1 1 calc R . .
C10 C 0.59805(17) 0.4756(5) 0.4892(5) 0.0861(18) Uani 1 1 d . . .
H10A H 0.6215 0.4590 0.5184 0.103 Uiso 1 1 calc R . .
C11 C 0.57383(17) 0.4062(4) 0.4560(4) 0.0778(16) Uani 1 1 d . . .
H11A H 0.5804 0.3409 0.4597 0.093 Uiso 1 1 calc R . .
C12 C 0.53950(15) 0.4331(4) 0.4168(4) 0.0680(13) Uani 1 1 d . . .
H12A H 0.5222 0.3862 0.3933 0.082 Uiso 1 1 calc R . .
C13 C 0.4688(2) 0.8119(4) 0.3506(5) 0.091(2) Uani 1 1 d . . .
N14 N 0.5017(2) 0.8397(3) 0.3845(4) 0.0939(19) Uani 1 1 d . . .
C15 C 0.5107(3) 0.9324(4) 0.3956(7) 0.120(3) Uani 1 1 d U . .
H15A H 0.5341 0.9511 0.4224 0.144 Uiso 1 1 calc R . .
C16 C 0.4842(4) 0.9999(6) 0.3661(9) 0.139(4) Uani 1 1 d U . .
H16A H 0.4903 1.0655 0.3690 0.167 Uiso 1 1 calc R . .
C17 C 0.4521(4) 0.9762(6) 0.3354(8) 0.134(4) Uani 1 1 d U . .
H17A H 0.4348 1.0246 0.3199 0.160 Uiso 1 1 calc R . .
C18 C 0.4415(3) 0.8770(5) 0.3238(6) 0.109(3) Uani 1 1 d U . .
H18A H 0.4179 0.8581 0.2998 0.131 Uiso 1 1 calc R . .
O19 O 0.40668(11) 0.5056(4) 0.2661(3) 0.0892(12) Uani 1 1 d D . .
C20 C 0.3728(2) 0.5380(13) 0.2323(10) 0.108(6) Uani 0.604(8) 1 d PD A 1
H20A H 0.3723 0.5829 0.1767 0.130 Uiso 0.604(8) 1 calc PR A 1
H20B H 0.3641 0.5718 0.2860 0.130 Uiso 0.604(8) 1 calc PR A 1
C21 C 0.3493(3) 0.4517(11) 0.1980(8) 0.094(4) Uani 0.604(8) 1 d PDU A 1
H21A H 0.3262 0.4746 0.1626 0.113 Uiso 0.604(8) 1 calc PR A 1
H21B H 0.3600 0.4142 0.1506 0.113 Uiso 0.604(8) 1 calc PR A 1
C22 C 0.3439(3) 0.3871(11) 0.2822(8) 0.098(4) Uani 0.604(8) 1 d PDU A 1
H22A H 0.3673 0.3718 0.3218 0.118 Uiso 0.604(8) 1 calc PR A 1
H22B H 0.3312 0.4242 0.3253 0.118 Uiso 0.604(8) 1 calc PR A 1
N23 N 0.32483(18) 0.2961(8) 0.2577(5) 0.089(3) Uani 0.604(8) 1 d PDU A 1
C24 C 0.3448(3) 0.2273(10) 0.2090(8) 0.116(5) Uani 0.604(8) 1 d PDU A 1
H24A H 0.3289 0.1762 0.1780 0.139 Uiso 0.604(8) 1 calc PR A 1
H24B H 0.3542 0.2602 0.1561 0.139 Uiso 0.604(8) 1 calc PR A 1
C25 C 0.3736(3) 0.1852(9) 0.2783(8) 0.093(3) Uani 0.604(8) 1 d PDU A 1
H25A H 0.3928 0.2325 0.2952 0.111 Uiso 0.604(8) 1 calc PR A 1
H25B H 0.3829 0.1299 0.2469 0.111 Uiso 0.604(8) 1 calc PR A 1
N26 N 0.3625(2) 0.1538(7) 0.3699(7) 0.097(3) Uani 0.604(8) 1 d PDU A 1
H26 H 0.3787 0.1713 0.4227 0.116 Uiso 0.604(8) 1 calc PR A 1
C27 C 0.3554(4) 0.0512(9) 0.3752(11) 0.117(4) Uani 0.604(8) 1 d PDU A 1
H27A H 0.3435 0.0288 0.3091 0.140 Uiso 0.604(8) 1 calc PR A 1
H27B H 0.3780 0.0169 0.3928 0.140 Uiso 0.604(8) 1 calc PR A 1
C28 C 0.3339(3) 0.0281(11) 0.4466(13) 0.131(5) Uani 0.604(8) 1 d PDU A 1
H28A H 0.3482 0.0326 0.5142 0.157 Uiso 0.604(8) 1 calc PR A 1
H28B H 0.3253 -0.0382 0.4360 0.157 Uiso 0.604(8) 1 calc PR A 1
N29 N 0.3039(2) 0.0933(7) 0.4371(8) 0.104(3) Uani 0.604(8) 1 d PDU A 1
H29 H 0.2998 0.1060 0.4979 0.124 Uiso 0.604(8) 1 calc PR A 1
C30 C 0.2711(3) 0.0670(9) 0.3737(10) 0.110(4) Uani 0.604(8) 1 d PDU A 1
H30A H 0.2599 0.0151 0.4052 0.132 Uiso 0.604(8) 1 calc PR A 1
H30B H 0.2757 0.0431 0.3099 0.132 Uiso 0.604(8) 1 calc PR A 1
C31 C 0.2470(3) 0.1494(9) 0.3557(10) 0.103(4) Uani 0.604(8) 1 d PDU A 1
H31A H 0.2262 0.1324 0.3048 0.123 Uiso 0.604(8) 1 calc PR A 1
H31B H 0.2387 0.1655 0.4174 0.123 Uiso 0.604(8) 1 calc PR A 1
N32 N 0.2645(2) 0.2328(8) 0.3222(6) 0.093(3) Uani 0.604(8) 1 d PDU A 1
H32 H 0.2566 0.2870 0.3448 0.112 Uiso 0.604(8) 1 calc PR A 1
C33 C 0.2642(3) 0.2396(13) 0.2157(9) 0.120(5) Uani 0.604(8) 1 d PDU A 1
H33A H 0.2402 0.2554 0.1800 0.144 Uiso 0.604(8) 1 calc PR A 1
H33B H 0.2710 0.1776 0.1907 0.144 Uiso 0.604(8) 1 calc PR A 1
C34 C 0.2891(2) 0.3145(11) 0.1975(10) 0.115(4) Uani 0.604(8) 1 d PDU A 1
H34A H 0.2807 0.3776 0.2150 0.138 Uiso 0.604(8) 1 calc PR A 1
H34B H 0.2904 0.3155 0.1264 0.138 Uiso 0.604(8) 1 calc PR A 1
C20' C 0.3754(4) 0.5675(13) 0.2289(19) 0.089(7) Uiso 0.396(8) 1 d PD A 2
H20C H 0.3703 0.6091 0.2823 0.107 Uiso 0.396(8) 1 calc PR A 2
H20D H 0.3796 0.6078 0.1734 0.107 Uiso 0.396(8) 1 calc PR A 2
C21' C 0.3455(4) 0.4999(11) 0.1949(12) 0.075(4) Uiso 0.396(8) 1 d PDU A 2
H21C H 0.3511 0.4598 0.1408 0.089 Uiso 0.396(8) 1 calc PR A 2
H21D H 0.3241 0.5369 0.1681 0.089 Uiso 0.396(8) 1 calc PR A 2
C22' C 0.3383(4) 0.4357(11) 0.2782(11) 0.076(4) Uiso 0.396(8) 1 d PDU A 2
H22C H 0.3611 0.4185 0.3204 0.092 Uiso 0.396(8) 1 calc PR A 2
H22D H 0.3249 0.4729 0.3195 0.092 Uiso 0.396(8) 1 calc PR A 2
N23' N 0.3187(3) 0.3463(8) 0.2473(7) 0.074(3) Uiso 0.396(8) 1 d PDU A 2
C24' C 0.3378(5) 0.2802(13) 0.1943(12) 0.120(7) Uiso 0.396(8) 1 d PDU A 2
H24C H 0.3216 0.2299 0.1625 0.143 Uiso 0.396(8) 1 calc PR A 2
H24D H 0.3466 0.3151 0.1416 0.143 Uiso 0.396(8) 1 calc PR A 2
C25' C 0.3674(4) 0.2361(14) 0.2615(15) 0.108(6) Uiso 0.396(8) 1 d PDU A 2
H25C H 0.3859 0.2841 0.2833 0.129 Uiso 0.396(8) 1 calc PR A 2
H25D H 0.3774 0.1842 0.2270 0.129 Uiso 0.396(8) 1 calc PR A 2
N26' N 0.3545(4) 0.1968(10) 0.3497(11) 0.095(5) Uiso 0.396(8) 1 d PDU A 2
H26' H 0.3709 0.2052 0.4049 0.114 Uiso 0.396(8) 1 calc PR A 2
C27' C 0.3449(6) 0.0952(13) 0.338(2) 0.130(7) Uiso 0.396(8) 1 d PDU A 2
H27C H 0.3332 0.0833 0.2687 0.156 Uiso 0.396(8) 1 calc PR A 2
H27D H 0.3666 0.0562 0.3518 0.156 Uiso 0.396(8) 1 calc PR A 2
C28' C 0.3221(5) 0.0662(14) 0.403(2) 0.143(7) Uiso 0.396(8) 1 d PDU A 2
H28C H 0.3363 0.0530 0.4692 0.172 Uiso 0.396(8) 1 calc PR A 2
H28D H 0.3101 0.0064 0.3776 0.172 Uiso 0.396(8) 1 calc PR A 2
N29' N 0.2953(3) 0.1389(8) 0.4123(11) 0.094(4) Uiso 0.396(8) 1 d PDU A 2
H29' H 0.2941 0.1451 0.4765 0.112 Uiso 0.396(8) 1 calc PR A 2
C30' C 0.2602(5) 0.1164(12) 0.355(2) 0.119(7) Uiso 0.396(8) 1 d PDU A 2
H30C H 0.2626 0.0845 0.2927 0.143 Uiso 0.396(8) 1 calc PR A 2
H30D H 0.2484 0.0715 0.3936 0.143 Uiso 0.396(8) 1 calc PR A 2
C31' C 0.2388(4) 0.2008(14) 0.3326(17) 0.125(7) Uiso 0.396(8) 1 d PDU A 2
H31C H 0.2279 0.2164 0.3902 0.150 Uiso 0.396(8) 1 calc PR A 2
H31D H 0.2196 0.1870 0.2759 0.150 Uiso 0.396(8) 1 calc PR A 2
N32' N 0.2585(3) 0.2837(10) 0.3088(9) 0.088(4) Uiso 0.396(8) 1 d PDU A 2
H32' H 0.2511 0.3360 0.3365 0.105 Uiso 0.396(8) 1 calc PR A 2
C33' C 0.2572(4) 0.3013(16) 0.2029(11) 0.106(6) Uiso 0.396(8) 1 d PDU A 2
H33C H 0.2618 0.2413 0.1700 0.127 Uiso 0.396(8) 1 calc PR A 2
H33D H 0.2335 0.3242 0.1718 0.127 Uiso 0.396(8) 1 calc PR A 2
C34' C 0.2832(3) 0.3719(13) 0.1901(13) 0.100(5) Uiso 0.396(8) 1 d PDU A 2
H34C H 0.2762 0.4347 0.2125 0.119 Uiso 0.396(8) 1 calc PR A 2
H34D H 0.2842 0.3771 0.1190 0.119 Uiso 0.396(8) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.944(5) . ?
Cu1 N14 2.030(6) . ?
Cu1 N8 2.051(4) . ?
Cu1 Cl2 2.2341(18) . ?
Cu1 Cl1 2.5361(17) . ?
Cu2 N26 1.995(9) . ?
Cu2 N32 2.036(8) . ?
Cu2 N29 2.038(9) . ?
Cu2 N23 2.039(8) . ?
Cu2 Cl3 2.405(5) . ?
Cu2' N26' 1.990(12) . ?
Cu2' N29' 2.025(12) . ?
Cu2' N23' 2.028(10) . ?
Cu2' N32' 2.034(11) . ?
Cu2' Cl3' 2.390(6) . ?
N1 C6 1.324(7) . ?
N1 C2 1.344(6) . ?
C2 C3 1.368(7) . ?
C2 C7 1.485(7) . ?
C3 C4 1.391(8) . ?
C4 O19 1.342(8) . ?
C4 C5 1.397(9) . ?
C5 C6 1.367(10) . ?
C6 C13 1.496(8) . ?
C7 N8 1.348(7) . ?
C7 C12 1.370(7) . ?
N8 C9 1.313(8) . ?
C9 C10 1.406(10) . ?
C10 C11 1.370(10) . ?
C11 C12 1.391(9) . ?
C13 N14 1.333(11) . ?
C13 C18 1.395(10) . ?
N14 C15 1.348(8) . ?
C15 C16 1.401(16) . ?
C16 C17 1.283(17) . ?
C17 C18 1.452(15) . ?
O19 C20 1.386(12) . ?
O19 C20' 1.502(15) . ?
C20 C21 1.535(15) . ?
C21 C22 1.518(12) . ?
C22 N23 1.483(15) . ?
N23 C24 1.479(11) . ?
N23 C34 1.496(10) . ?
C24 C25 1.449(13) . ?
C25 N26 1.478(10) . ?
N26 C27 1.470(12) . ?
C27 C28 1.445(12) . ?
C28 N29 1.469(12) . ?
N29 C30 1.446(12) . ?
C30 C31 1.479(14) . ?
C31 N32 1.474(10) . ?
N32 C33 1.468(12) . ?
C33 C34 1.484(13) . ?
C20' C21' 1.501(15) . ?
C21' C22' 1.527(15) . ?
C22' N23' 1.488(16) . ?
N23' C24' 1.468(13) . ?
N23' C34' 1.494(12) . ?
C24' C25' 1.467(15) . ?
C25' N26' 1.505(13) . ?
N26' C27' 1.475(14) . ?
C27' C28' 1.435(16) . ?
C28' N29' 1.478(14) . ?
N29' C30' 1.472(14) . ?
C30' C31' 1.448(16) . ?
C31' N32' 1.464(13) . ?
N32' C33' 1.471(13) . ?
C33' C34' 1.449(15) . ?

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 Cu1 N14 79.3(2) . . ?
N1 Cu1 N8 79.71(17) . . ?
N14 Cu1 N8 158.3(2) . . ?
N1 Cu1 Cl2 155.73(13) . . ?
N14 Cu1 Cl2 98.4(2) . . ?
N8 Cu1 Cl2 98.34(14) . . ?
N1 Cu1 Cl1 102.66(12) . . ?
N14 Cu1 Cl1 96.10(15) . . ?
N8 Cu1 Cl1 94.06(12) . . ?
Cl2 Cu1 Cl1 101.61(7) . . ?
N26 Cu2 N32 150.0(4) . . ?
N26 Cu2 N29 86.0(4) . . ?
N32 Cu2 N29 86.1(4) . . ?
N26 Cu2 N23 86.5(3) . . ?
N32 Cu2 N23 86.9(3) . . ?
N29 Cu2 N23 152.0(4) . . ?
N26 Cu2 Cl3 107.0(3) . . ?
N32 Cu2 Cl3 103.0(3) . . ?
N29 Cu2 Cl3 102.7(3) . . ?
N23 Cu2 Cl3 105.3(3) . . ?
N26' Cu2' N29' 85.6(6) . . ?
N26' Cu2' N23' 86.5(5) . . ?
N29' Cu2' N23' 149.0(5) . . ?
N26' Cu2' N32' 147.2(6) . . ?
N29' Cu2' N32' 84.3(5) . . ?
N23' Cu2' N32' 86.3(5) . . ?
N26' Cu2' Cl3' 109.4(5) . . ?
N29' Cu2' Cl3' 105.3(4) . . ?
N23' Cu2' Cl3' 105.7(3) . . ?
N32' Cu2' Cl3' 103.4(4) . . ?
C6 N1 C2 121.1(5) . . ?
C6 N1 Cu1 119.8(3) . . ?
C2 N1 Cu1 119.1(4) . . ?
N1 C2 C3 120.7(5) . . ?
N1 C2 C7 112.6(4) . . ?
C3 C2 C7 126.8(4) . . ?
C2 C3 C4 118.1(4) . . ?
O19 C4 C3 115.6(5) . . ?
O19 C4 C5 123.6(6) . . ?
C3 C4 C5 120.8(6) . . ?
C6 C5 C4 116.9(5) . . ?
N1 C6 C5 122.4(5) . . ?
N1 C6 C13 111.4(6) . . ?
C5 C6 C13 126.2(6) . . ?
N8 C7 C12 121.2(5) . . ?
N8 C7 C2 114.6(4) . . ?
C12 C7 C2 124.2(5) . . ?
C9 N8 C7 120.3(5) . . ?
C9 N8 Cu1 125.6(4) . . ?
C7 N8 Cu1 114.0(3) . . ?
N8 C9 C10 121.2(6) . . ?
C11 C10 C9 119.0(6) . . ?
C10 C11 C12 118.8(5) . . ?
C7 C12 C11 119.4(6) . . ?
N14 C13 C18 122.0(7) . . ?
N14 C13 C6 114.7(6) . . ?
C18 C13 C6 123.3(9) . . ?
C13 N14 C15 122.2(7) . . ?
C13 N14 Cu1 114.3(4) . . ?
C15 N14 Cu1 123.1(7) . . ?
N14 C15 C16 117.4(11) . . ?
C17 C16 C15 122.3(9) . . ?
C16 C17 C18 121.4(8) . . ?
C13 C18 C17 114.5(10) . . ?
C4 O19 C20 125.4(9) . . ?
C4 O19 C20' 109.5(8) . . ?
O19 C20 C21 108.2(11) . . ?
C22 C21 C20 113.4(9) . . ?
N23 C22 C21 118.5(9) . . ?
C24 N23 C22 112.5(7) . . ?
C24 N23 C34 111.9(9) . . ?
C22 N23 C34 110.2(8) . . ?
C24 N23 Cu2 100.3(7) . . ?
C22 N23 Cu2 115.7(6) . . ?
C34 N23 Cu2 105.7(6) . . ?
C25 C24 N23 112.0(8) . . ?
C24 C25 N26 111.6(8) . . ?
C27 N26 C25 115.0(9) . . ?
C27 N26 Cu2 105.0(6) . . ?
C25 N26 Cu2 108.0(6) . . ?
C28 C27 N26 113.1(10) . . ?
C27 C28 N29 110.6(9) . . ?
C30 N29 C28 119.1(10) . . ?
C30 N29 Cu2 103.1(7) . . ?
C28 N29 Cu2 108.2(6) . . ?
N29 C30 C31 110.9(9) . . ?
N32 C31 C30 110.9(7) . . ?
C33 N32 C31 116.7(9) . . ?
C33 N32 Cu2 100.7(6) . . ?
C31 N32 Cu2 106.9(6) . . ?
N32 C33 C34 109.5(10) . . ?
C33 C34 N23 110.4(9) . . ?
C21' C20' O19 105.5(12) . . ?
C20' C21' C22' 112.4(13) . . ?
N23' C22' C21' 116.2(11) . . ?
C24' N23' C22' 113.3(10) . . ?
C24' N23' C34' 113.2(10) . . ?
C22' N23' C34' 108.5(9) . . ?
C24' N23' Cu2' 101.6(10) . . ?
C22' N23' Cu2' 113.6(8) . . ?
C34' N23' Cu2' 106.4(8) . . ?
C25' C24' N23' 111.2(11) . . ?
C24' C25' N26' 108.9(11) . . ?
C27' N26' C25' 112.5(12) . . ?
C27' N26' Cu2' 105.7(11) . . ?
C25' N26' Cu2' 108.5(9) . . ?
C28' C27' N26' 112.3(12) . . ?
C27' C28' N29' 112.8(12) . . ?
C30' N29' C28' 113.5(12) . . ?
C30' N29' Cu2' 107.9(10) . . ?
C28' N29' Cu2' 108.4(9) . . ?
C31' C30' N29' 112.0(12) . . ?
C30' C31' N32' 113.3(12) . . ?
C31' N32' C33' 115.9(12) . . ?
C31' N32' Cu2' 110.0(9) . . ?
C33' N32' Cu2' 102.9(9) . . ?
C34' C33' N32' 110.2(11) . . ?
C33' C34' N23' 111.4(11) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        72.67
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.080

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.397 0.083 869 329 ' '
2 0.750 0.897 0.083 869 329 ' '
_platon_squeeze_details          
;
 SQUEEZE suggested 659 e/cell = ca. 82.4 e/asu.
 The non-located presumed chloride anion accounts for 17e of this,
 leaving 65.4e for solvent.
 The recrystallisation solvents were acetone [(C3 H6 O) = 32e] and
 water [(H2 O) = 10e]
 Before SQUEEZE the solvent resembled a series of isolated sites, and so
 best fits to water molecules.
 6.5H2O = 65e, so this was used as the solvent present
 
 So, atom list low by Cl + 6.5(H2 O) = H13 O6.5 Cl
 and UNIT low by H104 O52 Cl8,
 i.e. C208 H280 N56 O8 Cl24 Cu16
;
#===END





_database_code_depnum_ccdc_archive 'CCDC 1023717'
