# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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
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#  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.
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data_shelxl
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H42 Cl4 O4 P2 Zn2, H2 O'
_chemical_formula_sum            'C44 H44 Cl4 O5 P2 Zn2'
_chemical_formula_weight         987.27

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14

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

_cell_length_a                   13.2960(10)
_cell_length_b                   20.271(2)
_cell_length_c                   18.7230(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.535(3)
_cell_angle_gamma                90.00
_cell_volume                     4590.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2627
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      23.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_process_details   'TWINABS (Sheldrick, Bruker Apex2)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_device       'Bruker SmartApex2'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16716
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16719
_reflns_number_gt                7729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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. 
Complex 10 gave poor quality twinned crystals. The unit cell was determined
using Cell _now program, the data was processed as a two-domain twinned crystal
with a twin law (-0.997, 0.001, 0.006/ 0.000, -1.000, 0.002/1.153, -0.009, 0.997). 
The structure was refined using hklf 5 data file composed of corrected 
reflections from both domains, obtained after scaling and absorption 
correction using Twinabs programm, Rint = 0.0979 for all 52894 observations 
and Rint = 0.0401 for all 10138 observations with I > 3?(I). 
Both programs Cell_now and Twinabs are incorporated into APEX2 package.
Two peaks in electron density difference map slightly larger than 1 e are 
located near metal atoms, two other peaks were modeled as a disordered 
water molecule with half occupancy, hydrogen atoms were impossible to locate. 
The level B alert in checkcif report is a false alert originating from the 
two-domain data set, the same reason accounts for large discrepancy between 
calculated and reported Tmin, Tmax transmission coefficients.
;

_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)+(0.0776P)²+12.8758P] 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         16719
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2413
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Zn1 Zn 0.13139(8) 0.86133(4) 0.23239(7) 0.0731(3) Uani 1 1 d . . .
Cl1 Cl 0.2946(2) 0.88061(12) 0.33193(15) 0.1030(8) Uani 1 1 d . . .
Cl2 Cl 0.1151(2) 0.86917(13) 0.11039(16) 0.1107(9) Uani 1 1 d . . .
Zn2 Zn -0.13443(9) 0.85998(4) 0.27690(8) 0.0869(4) Uani 1 1 d . . .
Cl3 Cl -0.2414(3) 0.84278(15) 0.1517(2) 0.1418(13) Uani 1 1 d . . .
Cl4 Cl -0.2047(3) 0.83988(15) 0.3630(2) 0.1411(13) Uani 1 1 d . . .
P4 P -0.14701(15) 0.59759(8) 0.29990(11) 0.0427(4) Uani 1 1 d . . .
P4A P 0.21279(15) 1.11941(8) 0.31470(11) 0.0423(4) Uani 1 1 d . . .
O1 O -0.0046(5) 0.7991(3) 0.3143(4) 0.093(2) Uani 1 1 d . . .
O2 O 0.0847(5) 0.7716(2) 0.2452(4) 0.090(2) Uani 1 1 d . . .
O1A O -0.0708(5) 0.9489(2) 0.2976(4) 0.088(2) Uani 1 1 d . . .
O2A O 0.0315(5) 0.9334(3) 0.2353(4) 0.094(2) Uani 1 1 d . . .
C1 C 0.0230(7) 0.7570(4) 0.2743(5) 0.062(2) Uani 1 1 d . . .
C2 C -0.0032(6) 0.6853(3) 0.2785(5) 0.058(2) Uani 1 1 d . . .
H2A H 0.0654 0.6605 0.3002 0.070 Uiso 1 1 calc R . .
H2B H -0.0460 0.6691 0.2257 0.070 Uiso 1 1 calc R . .
C3 C -0.0676(6) 0.6725(3) 0.3283(4) 0.0460(18) Uani 1 1 d . . .
H3A H -0.1201 0.7089 0.3187 0.055 Uiso 1 1 calc R . .
C5 C 0.0093(7) 0.6729(4) 0.4173(4) 0.070(2) Uani 1 1 d . . .
H5A H 0.0476 0.7143 0.4311 0.105 Uiso 1 1 calc R . .
H5B H 0.0620 0.6376 0.4289 0.105 Uiso 1 1 calc R . .
H5C H -0.0341 0.6669 0.4470 0.105 Uiso 1 1 calc R . .
C6 C -0.2282(6) 0.5877(3) 0.3554(4) 0.0476(18) Uani 1 1 d . . .
C7 C -0.2654(6) 0.6432(4) 0.3805(4) 0.059(2) Uani 1 1 d . . .
H7A H -0.2446 0.6851 0.3717 0.071 Uiso 1 1 calc R . .
C8 C -0.3348(6) 0.6351(4) 0.4192(4) 0.065(2) Uani 1 1 d . . .
H8A H -0.3619 0.6719 0.4352 0.079 Uiso 1 1 calc R . .
C9 C -0.3623(7) 0.5737(5) 0.4333(5) 0.074(3) Uani 1 1 d . . .
H9A H -0.4063 0.5689 0.4607 0.089 Uiso 1 1 calc R . .
C10 C -0.3269(6) 0.5184(5) 0.4082(5) 0.068(2) Uani 1 1 d . . .
H10A H -0.3482 0.4766 0.4170 0.082 Uiso 1 1 calc R . .
C11 C -0.2592(6) 0.5262(4) 0.3695(4) 0.0529(19) Uani 1 1 d . . .
H11A H -0.2340 0.4891 0.3527 0.063 Uiso 1 1 calc R . .
C12 C -0.2375(5) 0.6004(4) 0.1977(4) 0.0460(17) Uani 1 1 d . . .
C13 C -0.2755(7) 0.6584(4) 0.1603(5) 0.071(2) Uani 1 1 d . . .
H13A H -0.2494 0.6980 0.1866 0.085 Uiso 1 1 calc R . .
C14 C -0.3527(9) 0.6589(6) 0.0836(7) 0.100(3) Uani 1 1 d . . .
H14A H -0.3780 0.6988 0.0579 0.120 Uiso 1 1 calc R . .
C15 C -0.3921(8) 0.6008(7) 0.0450(6) 0.095(3) Uani 1 1 d . . .
H15A H -0.4447 0.6014 -0.0068 0.115 Uiso 1 1 calc R . .
C16 C -0.3549(8) 0.5424(6) 0.0818(6) 0.089(3) Uani 1 1 d . . .
H16A H -0.3810 0.5029 0.0553 0.106 Uiso 1 1 calc R . .
C17 C -0.2791(7) 0.5421(4) 0.1579(5) 0.063(2) Uani 1 1 d . . .
H17A H -0.2549 0.5020 0.1835 0.076 Uiso 1 1 calc R . .
C18 C -0.0530(6) 0.5303(3) 0.3191(4) 0.0470(18) Uani 1 1 d . . .
C19 C -0.0162(7) 0.5108(4) 0.2642(5) 0.075(3) Uani 1 1 d . . .
H19A H -0.0461 0.5291 0.2140 0.089 Uiso 1 1 calc R . .
C20 C 0.0668(8) 0.4632(5) 0.2845(7) 0.087(3) Uani 1 1 d . . .
H20A H 0.0921 0.4499 0.2474 0.105 Uiso 1 1 calc R . .
C21 C 0.1110(7) 0.4362(4) 0.3566(7) 0.089(3) Uani 1 1 d . . .
H21A H 0.1668 0.4048 0.3691 0.107 Uiso 1 1 calc R . .
C22 C 0.0736(8) 0.4550(5) 0.4110(6) 0.088(3) Uani 1 1 d . . .
H22A H 0.1027 0.4356 0.4605 0.105 Uiso 1 1 calc R . .
C23 C -0.0065(7) 0.5020(4) 0.3933(5) 0.068(2) Uani 1 1 d . . .
H23A H -0.0303 0.5153 0.4313 0.081 Uiso 1 1 calc R . .
C1A C -0.0027(7) 0.9659(4) 0.2760(5) 0.059(2) Uani 1 1 d . . .
C2A C 0.0354(5) 1.0374(3) 0.2865(4) 0.0495(18) Uani 1 1 d . . .
H2AA H 0.0152 1.0575 0.2354 0.059 Uiso 1 1 calc R . .
H2AB H -0.0018 1.0615 0.3133 0.059 Uiso 1 1 calc R . .
C3A C 0.1596(6) 1.0425(3) 0.3336(4) 0.0468(18) Uani 1 1 d . . .
H3AA H 0.1938 1.0067 0.3162 0.056 Uiso 1 1 calc R . .
C5A C 0.1912(7) 1.0323(4) 0.4221(5) 0.078(3) Uani 1 1 d . . .
H5AA H 0.1671 0.9895 0.4304 0.116 Uiso 1 1 calc R . .
H5AB H 0.1562 1.0656 0.4404 0.116 Uiso 1 1 calc R . .
H5AC H 0.2700 1.0356 0.4505 0.116 Uiso 1 1 calc R . .
C6A C 0.3594(6) 1.1240(4) 0.3728(4) 0.0471(18) Uani 1 1 d . . .
C7A C 0.4092(6) 1.1848(4) 0.3921(4) 0.063(2) Uani 1 1 d . . .
H7AA H 0.3666 1.2230 0.3793 0.076 Uiso 1 1 calc R . .
C8A C 0.5237(9) 1.1888(6) 0.4310(6) 0.093(3) Uani 1 1 d . . .
H8AA H 0.5584 1.2298 0.4427 0.112 Uiso 1 1 calc R . .
C9A C 0.5848(8) 1.1323(7) 0.4518(5) 0.099(4) Uani 1 1 d . . .
H9AA H 0.6612 1.1347 0.4796 0.119 Uiso 1 1 calc R . .
C10A C 0.5350(8) 1.0726(6) 0.4322(5) 0.089(3) Uani 1 1 d . . .
H10B H 0.5780 1.0345 0.4459 0.107 Uiso 1 1 calc R . .
C11A C 0.4223(7) 1.0671(4) 0.3925(4) 0.066(2) Uani 1 1 d . . .
H11B H 0.3889 1.0259 0.3791 0.080 Uiso 1 1 calc R . .
C12A C 0.1413(6) 1.1851(3) 0.3373(4) 0.0468(18) Uani 1 1 d . . .
C13A C 0.1770(7) 1.2050(4) 0.4148(5) 0.069(2) Uani 1 1 d . . .
H13B H 0.2423 1.1883 0.4531 0.083 Uiso 1 1 calc R . .
C14A C 0.1142(9) 1.2501(5) 0.4349(7) 0.092(3) Uani 1 1 d . . .
H14B H 0.1356 1.2627 0.4869 0.110 Uiso 1 1 calc R . .
C15A C 0.0225(9) 1.2753(5) 0.3783(8) 0.090(3) Uani 1 1 d . . .
H15B H -0.0180 1.3062 0.3920 0.108 Uiso 1 1 calc R . .
C16A C -0.0141(7) 1.2572(4) 0.3009(6) 0.081(3) Uani 1 1 d . . .
H16B H -0.0781 1.2755 0.2629 0.097 Uiso 1 1 calc R . .
C17A C 0.0465(6) 1.2111(4) 0.2807(5) 0.063(2) Uani 1 1 d . . .
H17B H 0.0229 1.1977 0.2287 0.075 Uiso 1 1 calc R . .
C18A C 0.1896(5) 1.1222(3) 0.2138(4) 0.0461(17) Uani 1 1 d . . .
C19A C 0.1926(6) 1.1828(4) 0.1809(5) 0.063(2) Uani 1 1 d . . .
H19B H 0.2003 1.2211 0.2100 0.075 Uiso 1 1 calc R . .
C20A C 0.1843(7) 1.1866(5) 0.1053(5) 0.079(3) Uani 1 1 d . . .
H20B H 0.1884 1.2274 0.0839 0.095 Uiso 1 1 calc R . .
C21A C 0.1699(8) 1.1300(6) 0.0610(5) 0.089(3) Uani 1 1 d . . .
H21B H 0.1614 1.1324 0.0092 0.106 Uiso 1 1 calc R . .
C22A C 0.1683(8) 1.0702(5) 0.0947(5) 0.086(3) Uani 1 1 d . . .
H22B H 0.1608 1.0318 0.0658 0.103 Uiso 1 1 calc R . .
C23A C 0.1773(6) 1.0661(4) 0.1700(5) 0.064(2) Uani 1 1 d . . .
H23B H 0.1752 1.0251 0.1916 0.077 Uiso 1 1 calc R . .
O1W O 0.4086(16) 1.1089(9) 0.5867(9) 0.156(7) Uani 0.50 1 d P . .
O2W O 0.4273(17) 1.1896(12) 0.6005(10) 0.186(8) Uani 0.50 1 d P . .


_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
Zn1 O2 1.969(5) . ?
Zn1 O2A 1.989(6) . ?
Zn1 Cl2 2.209(3) . ?
Zn1 Cl1 2.231(3) . ?
Zn2 O1A 1.960(5) . ?
Zn2 O1 1.997(6) . ?
Zn2 Cl3 2.207(4) . ?
Zn2 Cl4 2.211(3) . ?
P4 C18 1.783(7) . ?
P4 C12 1.789(7) . ?
P4 C6 1.794(7) . ?
P4 C3 1.799(6) . ?
P4A C18A 1.784(7) . ?
P4A C12A 1.786(7) . ?
P4A C6A 1.798(7) . ?
P4A C3A 1.806(6) . ?
O1 C1 1.285(8) . ?
O2 C1 1.196(8) . ?
O1A C1A 1.185(8) . ?
O2A C1A 1.231(8) . ?
C1 C2 1.505(9) . ?
C2 C3 1.529(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.551(9) . ?
C3 H3A 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.371(9) . ?
C6 C7 1.387(9) . ?
C7 C8 1.398(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.354(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(10) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.355(10) . ?
C12 C17 1.385(9) . ?
C13 C14 1.376(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.356(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.361(11) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.367(9) . ?
C18 C23 1.388(10) . ?
C19 C20 1.395(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.345(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.362(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.363(11) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C1A C2A 1.520(9) . ?
C2A C3A 1.519(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C5A 1.546(9) . ?
C3A H3AA 0.9800 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A C7A 1.374(9) . ?
C6A C11A 1.382(10) . ?
C7A C8A 1.390(11) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.365(13) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.355(13) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.373(11) . ?
C10A H10B 0.9300 . ?
C11A H11B 0.9300 . ?
C12A C17A 1.372(10) . ?
C12A C13A 1.386(10) . ?
C13A C14A 1.392(11) . ?
C13A H13B 0.9300 . ?
C14A C15A 1.341(12) . ?
C14A H14B 0.9300 . ?
C15A C16A 1.373(12) . ?
C15A H15B 0.9300 . ?
C16A C17A 1.386(10) . ?
C16A H16B 0.9300 . ?
C17A H17B 0.9300 . ?
C18A C23A 1.372(9) . ?
C18A C19A 1.382(9) . ?
C19A C20A 1.375(10) . ?
C19A H19B 0.9300 . ?
C20A C21A 1.381(12) . ?
C20A H20B 0.9300 . ?
C21A C22A 1.370(12) . ?
C21A H21B 0.9300 . ?
C22A C23A 1.366(11) . ?
C22A H22B 0.9300 . ?
C23A H23B 0.9300 . ?
O1W O2W 1.66(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
O2 Zn1 O2A 115.3(2) . . ?
O2 Zn1 Cl2 107.0(2) . . ?
O2A Zn1 Cl2 101.3(2) . . ?
O2 Zn1 Cl1 107.9(2) . . ?
O2A Zn1 Cl1 106.1(2) . . ?
Cl2 Zn1 Cl1 119.66(11) . . ?
O1A Zn2 O1 105.1(2) . . ?
O1A Zn2 Cl3 112.9(2) . . ?
O1 Zn2 Cl3 110.9(2) . . ?
O1A Zn2 Cl4 107.7(2) . . ?
O1 Zn2 Cl4 101.3(2) . . ?
Cl3 Zn2 Cl4 117.67(14) . . ?
C18 P4 C12 110.1(3) . . ?
C18 P4 C6 109.8(3) . . ?
C12 P4 C6 108.9(3) . . ?
C18 P4 C3 108.0(3) . . ?
C12 P4 C3 110.0(3) . . ?
C6 P4 C3 110.1(3) . . ?
C18A P4A C12A 110.7(3) . . ?
C18A P4A C6A 107.8(3) . . ?
C12A P4A C6A 111.6(3) . . ?
C18A P4A C3A 109.0(3) . . ?
C12A P4A C3A 107.9(3) . . ?
C6A P4A C3A 109.9(3) . . ?
C1 O1 Zn2 128.3(6) . . ?
C1 O2 Zn1 126.5(5) . . ?
C1A O1A Zn2 121.9(5) . . ?
C1A O2A Zn1 146.5(7) . . ?
O2 C1 O1 121.1(7) . . ?
O2 C1 C2 118.7(7) . . ?
O1 C1 C2 118.9(7) . . ?
C1 C2 C3 113.3(6) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C5 111.6(6) . . ?
C2 C3 P4 111.8(4) . . ?
C5 C3 P4 111.5(5) . . ?
C2 C3 H3A 107.2 . . ?
C5 C3 H3A 107.2 . . ?
P4 C3 H3A 107.2 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.6(7) . . ?
C11 C6 P4 120.9(5) . . ?
C7 C6 P4 119.4(5) . . ?
C6 C7 C8 119.1(7) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 121.7(8) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C9 C10 C11 118.5(8) . . ?
C9 C10 H10A 120.7 . . ?
C11 C10 H10A 120.7 . . ?
C6 C11 C10 121.3(7) . . ?
C6 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C13 C12 C17 118.9(7) . . ?
C13 C12 P4 121.4(6) . . ?
C17 C12 P4 119.3(6) . . ?
C12 C13 C14 120.1(8) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.1(10) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.3(10) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.5(10) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C12 121.0(8) . . ?
C16 C17 H17A 119.5 . . ?
C12 C17 H17A 119.5 . . ?
C19 C18 C23 118.9(7) . . ?
C19 C18 P4 120.6(6) . . ?
C23 C18 P4 120.1(6) . . ?
C18 C19 C20 118.9(8) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C21 C20 C19 121.5(9) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 119.6(9) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C21 C22 C23 120.3(9) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C18 120.7(8) . . ?
C22 C23 H23A 119.6 . . ?
C18 C23 H23A 119.6 . . ?
O1A C1A O2A 125.9(7) . . ?
O1A C1A C2A 119.6(7) . . ?
O2A C1A C2A 113.7(7) . . ?
C3A C2A C1A 111.3(6) . . ?
C3A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
C2A C3A C5A 111.0(6) . . ?
C2A C3A P4A 111.4(4) . . ?
C5A C3A P4A 111.7(5) . . ?
C2A C3A H3AA 107.5 . . ?
C5A C3A H3AA 107.5 . . ?
P4A C3A H3AA 107.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C7A C6A C11A 120.5(7) . . ?
C7A C6A P4A 119.2(6) . . ?
C11A C6A P4A 120.1(6) . . ?
C6A C7A C8A 119.5(8) . . ?
C6A C7A H7AA 120.2 . . ?
C8A C7A H7AA 120.2 . . ?
C9A C8A C7A 119.6(10) . . ?
C9A C8A H8AA 120.2 . . ?
C7A C8A H8AA 120.2 . . ?
C10A C9A C8A 120.4(10) . . ?
C10A C9A H9AA 119.8 . . ?
C8A C9A H9AA 119.8 . . ?
C9A C10A C11A 121.3(10) . . ?
C9A C10A H10B 119.3 . . ?
C11A C10A H10B 119.3 . . ?
C10A C11A C6A 118.7(8) . . ?
C10A C11A H11B 120.7 . . ?
C6A C11A H11B 120.7 . . ?
C17A C12A C13A 120.2(7) . . ?
C17A C12A P4A 120.8(6) . . ?
C13A C12A P4A 118.7(6) . . ?
C12A C13A C14A 119.4(8) . . ?
C12A C13A H13B 120.3 . . ?
C14A C13A H13B 120.3 . . ?
C15A C14A C13A 119.2(9) . . ?
C15A C14A H14B 120.4 . . ?
C13A C14A H14B 120.4 . . ?
C14A C15A C16A 122.7(9) . . ?
C14A C15A H15B 118.7 . . ?
C16A C15A H15B 118.7 . . ?
C15A C16A C17A 118.5(9) . . ?
C15A C16A H16B 120.7 . . ?
C17A C16A H16B 120.7 . . ?
C12A C17A C16A 120.0(8) . . ?
C12A C17A H17B 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C23A C18A C19A 119.2(7) . . ?
C23A C18A P4A 122.2(6) . . ?
C19A C18A P4A 118.4(5) . . ?
C20A C19A C18A 120.2(8) . . ?
C20A C19A H19B 119.9 . . ?
C18A C19A H19B 119.9 . . ?
C19A C20A C21A 120.2(8) . . ?
C19A C20A H20B 119.9 . . ?
C21A C20A H20B 119.9 . . ?
C22A C21A C20A 118.9(9) . . ?
C22A C21A H21B 120.6 . . ?
C20A C21A H21B 120.6 . . ?
C23A C22A C21A 121.1(9) . . ?
C23A C22A H22B 119.4 . . ?
C21A C22A H22B 119.4 . . ?
C22A C23A C18A 120.3(8) . . ?
C22A C23A H23B 119.9 . . ?
C18A C23A H23B 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Zn2 O1 C1 -118.4(6) . . . . ?
Cl3 Zn2 O1 C1 3.9(7) . . . . ?
Cl4 Zn2 O1 C1 129.6(6) . . . . ?
O2A Zn1 O2 C1 -21.3(9) . . . . ?
Cl2 Zn1 O2 C1 -133.1(8) . . . . ?
Cl1 Zn1 O2 C1 97.0(8) . . . . ?
O1 Zn2 O1A C1A 51.6(8) . . . . ?
Cl3 Zn2 O1A C1A -69.4(8) . . . . ?
Cl4 Zn2 O1A C1A 158.9(7) . . . . ?
O2 Zn1 O2A C1A 72.3(10) . . . . ?
Cl2 Zn1 O2A C1A -172.7(10) . . . . ?
Cl1 Zn1 O2A C1A -47.1(10) . . . . ?
Zn1 O2 C1 O1 -13.1(13) . . . . ?
Zn1 O2 C1 C2 179.8(5) . . . . ?
Zn2 O1 C1 O2 91.9(10) . . . . ?
Zn2 O1 C1 C2 -101.0(8) . . . . ?
O2 C1 C2 C3 170.8(8) . . . . ?
O1 C1 C2 C3 3.4(11) . . . . ?
C1 C2 C3 C5 -79.3(8) . . . . ?
C1 C2 C3 P4 155.1(6) . . . . ?
C18 P4 C3 C2 64.1(6) . . . . ?
C12 P4 C3 C2 -56.1(6) . . . . ?
C6 P4 C3 C2 -176.1(5) . . . . ?
C18 P4 C3 C5 -61.6(6) . . . . ?
C12 P4 C3 C5 178.2(5) . . . . ?
C6 P4 C3 C5 58.2(6) . . . . ?
C18 P4 C6 C11 -34.4(7) . . . . ?
C12 P4 C6 C11 86.2(7) . . . . ?
C3 P4 C6 C11 -153.2(6) . . . . ?
C18 P4 C6 C7 149.3(6) . . . . ?
C12 P4 C6 C7 -90.1(6) . . . . ?
C3 P4 C6 C7 30.5(7) . . . . ?
C11 C6 C7 C8 -0.5(11) . . . . ?
P4 C6 C7 C8 175.8(6) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C7 C8 C9 C10 -2.3(12) . . . . ?
C8 C9 C10 C11 1.8(12) . . . . ?
C7 C6 C11 C10 0.1(11) . . . . ?
P4 C6 C11 C10 -176.2(6) . . . . ?
C9 C10 C11 C6 -0.7(11) . . . . ?
C18 P4 C12 C13 -146.6(6) . . . . ?
C6 P4 C12 C13 93.0(7) . . . . ?
C3 P4 C12 C13 -27.7(7) . . . . ?
C18 P4 C12 C17 40.5(6) . . . . ?
C6 P4 C12 C17 -79.9(6) . . . . ?
C3 P4 C12 C17 159.4(5) . . . . ?
C17 C12 C13 C14 -1.2(12) . . . . ?
P4 C12 C13 C14 -174.2(7) . . . . ?
C12 C13 C14 C15 0.7(14) . . . . ?
C13 C14 C15 C16 -0.6(16) . . . . ?
C14 C15 C16 C17 1.0(15) . . . . ?
C15 C16 C17 C12 -1.5(13) . . . . ?
C13 C12 C17 C16 1.7(11) . . . . ?
P4 C12 C17 C16 174.8(6) . . . . ?
C12 P4 C18 C19 32.9(7) . . . . ?
C6 P4 C18 C19 152.8(6) . . . . ?
C3 P4 C18 C19 -87.2(6) . . . . ?
C12 P4 C18 C23 -154.5(6) . . . . ?
C6 P4 C18 C23 -34.6(7) . . . . ?
C3 P4 C18 C23 85.5(6) . . . . ?
C23 C18 C19 C20 -0.1(12) . . . . ?
P4 C18 C19 C20 172.7(6) . . . . ?
C18 C19 C20 C21 0.1(14) . . . . ?
C19 C20 C21 C22 0.7(15) . . . . ?
C20 C21 C22 C23 -1.5(14) . . . . ?
C21 C22 C23 C18 1.6(13) . . . . ?
C19 C18 C23 C22 -0.8(12) . . . . ?
P4 C18 C23 C22 -173.5(6) . . . . ?
Zn2 O1A C1A O2A 4.7(13) . . . . ?
Zn2 O1A C1A C2A 173.9(5) . . . . ?
Zn1 O2A C1A O1A -79.7(14) . . . . ?
Zn1 O2A C1A C2A 110.5(10) . . . . ?
O1A C1A C2A C3A 123.2(8) . . . . ?
O2A C1A C2A C3A -66.3(9) . . . . ?
C1A C2A C3A C5A -77.3(7) . . . . ?
C1A C2A C3A P4A 157.5(5) . . . . ?
C18A P4A C3A C2A -63.1(5) . . . . ?
C12A P4A C3A C2A 57.1(6) . . . . ?
C6A P4A C3A C2A 178.9(5) . . . . ?
C18A P4A C3A C5A 172.1(5) . . . . ?
C12A P4A C3A C5A -67.8(6) . . . . ?
C6A P4A C3A C5A 54.1(6) . . . . ?
C18A P4A C6A C7A 86.8(6) . . . . ?
C12A P4A C6A C7A -34.9(6) . . . . ?
C3A P4A C6A C7A -154.6(5) . . . . ?
C18A P4A C6A C11A -88.2(6) . . . . ?
C12A P4A C6A C11A 150.1(6) . . . . ?
C3A P4A C6A C11A 30.5(7) . . . . ?
C11A C6A C7A C8A 0.7(11) . . . . ?
P4A C6A C7A C8A -174.2(6) . . . . ?
C6A C7A C8A C9A -2.3(13) . . . . ?
C7A C8A C9A C10A 2.6(15) . . . . ?
C8A C9A C10A C11A -1.3(15) . . . . ?
C9A C10A C11A C6A -0.3(13) . . . . ?
C7A C6A C11A C10A 0.6(11) . . . . ?
P4A C6A C11A C10A 175.5(6) . . . . ?
C18A P4A C12A C17A 27.9(7) . . . . ?
C6A P4A C12A C17A 148.0(6) . . . . ?
C3A P4A C12A C17A -91.2(6) . . . . ?
C18A P4A C12A C13A -158.4(6) . . . . ?
C6A P4A C12A C13A -38.4(7) . . . . ?
C3A P4A C12A C13A 82.5(6) . . . . ?
C17A C12A C13A C14A 1.7(11) . . . . ?
P4A C12A C13A C14A -172.0(6) . . . . ?
C12A C13A C14A C15A -2.4(13) . . . . ?
C13A C14A C15A C16A 1.6(15) . . . . ?
C14A C15A C16A C17A 0.0(15) . . . . ?
C13A C12A C17A C16A -0.2(11) . . . . ?
P4A C12A C17A C16A 173.4(6) . . . . ?
C15A C16A C17A C12A -0.7(12) . . . . ?
C12A P4A C18A C23A -142.6(6) . . . . ?
C6A P4A C18A C23A 95.1(7) . . . . ?
C3A P4A C18A C23A -24.1(7) . . . . ?
C12A P4A C18A C19A 42.4(7) . . . . ?
C6A P4A C18A C19A -79.9(6) . . . . ?
C3A P4A C18A C19A 160.8(6) . . . . ?
C23A C18A C19A C20A -0.6(11) . . . . ?
P4A C18A C19A C20A 174.6(6) . . . . ?
C18A C19A C20A C21A 1.8(13) . . . . ?
C19A C20A C21A C22A -2.4(14) . . . . ?
C20A C21A C22A C23A 1.9(15) . . . . ?
C21A C22A C23A C18A -0.7(14) . . . . ?
C19A C18A C23A C22A 0.1(12) . . . . ?
P4A C18A C23A C22A -175.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 927936'
#######################################################################
#
#                 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_shelxl



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H80 Cu2 O10 P4, 2(Cd Cl4), 4(H2 O)'
_chemical_formula_sum            'C84 H88 Cd2 Cl8 Cu2 O14 P4'
_chemical_formula_weight         2080.90

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   19.8510(10)
_cell_length_b                   19.8050(10)
_cell_length_c                   12.6060(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.370(3)
_cell_angle_gamma                90.00
_cell_volume                     4778.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5077
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.08

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2108
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39633
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_sigmaI/netI    0.1758
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5628
_reflns_number_gt                2199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'


_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.

The molecule is in a special position, both Cu and Cd atoms occupy 4i Wyckoff positions. 
Besides the coordinated water molecules two solvate water molecules were located in the 
asymmetric part of the unit cell from the difference Fourier map and refined anisotropically, 
one with full occupancy, the other disordered over two positions respective to the mirror
plane. 
Hydrogens atoms were also found from the difference Fourier map and refined with geometrical constrains:
DFIX 0.85 0.01 o1w h1w1 o3w h3w2 o3w h3w1, DFIX 2.2 0.05 h1w2 h3w2
the unconstrained refinement gave unreasonable geometry. 
No other significant rest electron density peaks were found although the program Platon indicates 
a solvent accessible void of 159 A3, most probably filled with disordered water molecules. 
The disorder accounts for the low ratio of observed reflections, which gives alert B in checkCif report.


;

_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)+(0.0377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5628
_refine_ls_number_parameters     286
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_restrained_S_all      0.844
_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 1.06563(3) 0.0000 0.06340(6) 0.0271(2) Uani 1 2 d S . .
O1 O 1.03226(15) 0.06988(14) 0.1485(2) 0.0423(8) Uani 1 1 d . . .
O2 O 0.92306(15) 0.06976(14) 0.0422(2) 0.0385(8) Uani 1 1 d . . .
C1 C 0.9709(3) 0.0899(2) 0.1217(4) 0.0301(10) Uani 1 1 d . . .
C2 C 0.9528(2) 0.1450(2) 0.1940(4) 0.0416(12) Uani 1 1 d . . .
H2A H 0.9710 0.1322 0.2705 0.050 Uiso 1 1 calc R . .
H2B H 0.9758 0.1865 0.1824 0.050 Uiso 1 1 calc R . .
C3 C 0.8753(2) 0.1583(2) 0.1720(3) 0.0338(11) Uani 1 1 d . . .
H3A H 0.8525 0.1168 0.1843 0.041 Uiso 1 1 calc R . .
H3B H 0.8571 0.1703 0.0951 0.041 Uiso 1 1 calc R . .
P4 P 0.85243(6) 0.22396(6) 0.25489(10) 0.0349(3) Uani 1 1 d . . .
C5 C 0.9057(2) 0.2961(2) 0.2479(4) 0.0431(12) Uani 1 1 d . . .
C6 C 0.9612(3) 0.3113(3) 0.3338(5) 0.0675(16) Uani 1 1 d . . .
H6A H 0.9686 0.2878 0.3998 0.081 Uiso 1 1 calc R . .
C7 C 1.0065(3) 0.3622(4) 0.3224(7) 0.101(2) Uani 1 1 d . . .
H7A H 1.0454 0.3715 0.3804 0.121 Uiso 1 1 calc R . .
C8 C 0.9957(4) 0.3981(3) 0.2297(7) 0.095(2) Uani 1 1 d . . .
H8A H 1.0256 0.4335 0.2252 0.114 Uiso 1 1 calc R . .
C9 C 0.9417(4) 0.3836(3) 0.1429(6) 0.089(2) Uani 1 1 d . . .
H9A H 0.9351 0.4078 0.0777 0.106 Uiso 1 1 calc R . .
C10 C 0.8953(3) 0.3317(3) 0.1514(5) 0.0681(16) Uani 1 1 d . . .
H10A H 0.8577 0.3215 0.0919 0.082 Uiso 1 1 calc R . .
C11 C 0.7615(2) 0.2417(2) 0.1982(3) 0.0371(11) Uani 1 1 d . . .
C12 C 0.7353(3) 0.3063(3) 0.1792(4) 0.0519(14) Uani 1 1 d . . .
H12A H 0.7652 0.3433 0.1946 0.062 Uiso 1 1 calc R . .
C13 C 0.6640(3) 0.3157(3) 0.1369(4) 0.0655(16) Uani 1 1 d . . .
H13A H 0.6461 0.3591 0.1233 0.079 Uiso 1 1 calc R . .
C14 C 0.6208(3) 0.2629(3) 0.1157(4) 0.0624(16) Uani 1 1 d . . .
H14A H 0.5732 0.2701 0.0866 0.075 Uiso 1 1 calc R . .
C15 C 0.6452(3) 0.1984(3) 0.1360(4) 0.0628(16) Uani 1 1 d . . .
H15A H 0.6143 0.1622 0.1224 0.075 Uiso 1 1 calc R . .
C16 C 0.7163(3) 0.1872(3) 0.1769(4) 0.0511(13) Uani 1 1 d . . .
H16A H 0.7334 0.1434 0.1900 0.061 Uiso 1 1 calc R . .
C17 C 0.8660(2) 0.1979(2) 0.3946(3) 0.0347(11) Uani 1 1 d . . .
C18 C 0.8470(2) 0.2413(2) 0.4673(4) 0.0486(13) Uani 1 1 d . . .
H18A H 0.8300 0.2841 0.4443 0.058 Uiso 1 1 calc R . .
C19 C 0.8533(3) 0.2212(3) 0.5738(4) 0.0583(15) Uani 1 1 d . . .
H19A H 0.8408 0.2506 0.6228 0.070 Uiso 1 1 calc R . .
C20 C 0.8777(2) 0.1586(3) 0.6079(4) 0.0561(14) Uani 1 1 d . . .
H20A H 0.8820 0.1453 0.6801 0.067 Uiso 1 1 calc R . .
C21 C 0.8958(3) 0.1151(3) 0.5359(4) 0.0587(15) Uani 1 1 d . . .
H21A H 0.9125 0.0722 0.5595 0.070 Uiso 1 1 calc R . .
C22 C 0.8896(2) 0.1341(2) 0.4290(4) 0.0470(13) Uani 1 1 d . . .
H22A H 0.9014 0.1041 0.3801 0.056 Uiso 1 1 calc R . .
O1W O 1.1721(2) 0.0000 0.1531(4) 0.0564(15) Uani 1 2 d SD . .
H1W1 H 1.201(2) 0.0000 0.116(4) 0.05(2) Uiso 1 2 d SD . .
H1W2 H 1.185(4) 0.0000 0.222(5) 0.069 Uiso 1 2 d SD . .
Cd1 Cd 1.20559(3) 0.5000 0.30779(4) 0.0529(2) Uani 1 2 d S . .
Cl1 Cl 1.19643(7) 0.59899(7) 0.41800(11) 0.0723(4) Uani 1 1 d . . .
Cl2 Cl 1.31714(9) 0.5000 0.25161(16) 0.0613(5) Uani 1 2 d S . .
Cl3 Cl 1.12284(10) 0.5000 0.12207(15) 0.0656(6) Uani 1 2 d S . .
O2W O 1.2533(4) 0.0308(5) 0.0121(8) 0.112(5) Uani 0.50 1 d P . .
H2W2 H 1.231(6) 0.027(7) -0.076(10) 0.169 Uiso 0.50 1 d P . .
H2W1 H 1.290(5) 0.0000 0.019(8) 0.118 Uiso 1 2 d S . .
O3W O 1.2295(6) 0.0000 0.3727(5) 0.150(3) Uani 1 2 d SD . .
H3W1 H 1.242(7) 0.0000 0.4428(10) 0.225 Uiso 1 2 d SD . .
H3W2 H 1.255(9) -0.035(7) 0.374(8) 0.225 Uiso 0.50 1 d PD . .


_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 O1 1.970(3) 6 ?
Cu1 O1 1.970(3) . ?
Cu1 O2 1.972(3) 5_755 ?
Cu1 O2 1.972(3) 2_755 ?
Cu1 O1W 2.116(5) . ?
Cu1 Cu1 2.6714(14) 5_755 ?
O1 C1 1.240(5) . ?
O2 C1 1.249(5) . ?
O2 Cu1 1.972(3) 5_755 ?
C1 C2 1.524(5) . ?
C2 C3 1.511(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 P4 1.801(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
P4 C17 1.785(4) . ?
P4 C11 1.792(4) . ?
P4 C5 1.793(5) . ?
C5 C6 1.359(6) . ?
C5 C10 1.374(6) . ?
C6 C7 1.384(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.336(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.345(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.402(7) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(6) . ?
C11 C16 1.384(6) . ?
C12 C13 1.386(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.333(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.366(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C22 1.376(6) . ?
C17 C18 1.380(5) . ?
C18 C19 1.374(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.359(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.367(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.373(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
O1W H1W1 0.843(10) . ?
O1W H1W2 0.84(6) . ?
Cd1 Cl1 2.4374(13) . ?
Cd1 Cl1 2.4374(13) 6_565 ?
Cd1 Cl3 2.4781(19) . ?
Cd1 Cl2 2.4971(18) . ?
O2W O2W 1.22(2) 6 ?
O2W H2W2 1.08(12) . ?
O2W H2W1 0.93(7) . ?
O3W H3W1 0.852(10) . ?
O3W H3W2 0.855(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 Cu1 O1 89.24(17) 6 . ?
O1 Cu1 O2 89.44(12) 6 5_755 ?
O1 Cu1 O2 167.02(12) . 5_755 ?
O1 Cu1 O2 167.02(12) 6 2_755 ?
O1 Cu1 O2 89.44(12) . 2_755 ?
O2 Cu1 O2 88.95(17) 5_755 2_755 ?
O1 Cu1 O1W 98.12(13) 6 . ?
O1 Cu1 O1W 98.12(13) . . ?
O2 Cu1 O1W 94.84(13) 5_755 . ?
O2 Cu1 O1W 94.84(13) 2_755 . ?
O1 Cu1 Cu1 84.86(9) 6 5_755 ?
O1 Cu1 Cu1 84.86(9) . 5_755 ?
O2 Cu1 Cu1 82.16(9) 5_755 5_755 ?
O2 Cu1 Cu1 82.16(9) 2_755 5_755 ?
O1W Cu1 Cu1 175.78(15) . 5_755 ?
C1 O1 Cu1 121.6(3) . . ?
C1 O2 Cu1 124.5(3) . 5_755 ?
O1 C1 O2 126.8(4) . . ?
O1 C1 C2 115.9(4) . . ?
O2 C1 C2 117.3(4) . . ?
C3 C2 C1 113.9(4) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 P4 114.9(3) . . ?
C2 C3 H3A 108.5 . . ?
P4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
P4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C17 P4 C11 108.82(19) . . ?
C17 P4 C5 110.0(2) . . ?
C11 P4 C5 111.7(2) . . ?
C17 P4 C3 111.6(2) . . ?
C11 P4 C3 107.0(2) . . ?
C5 P4 C3 107.68(19) . . ?
C6 C5 C10 119.4(5) . . ?
C6 C5 P4 120.1(4) . . ?
C10 C5 P4 120.0(4) . . ?
C5 C6 C7 119.4(6) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C7 C8 C9 120.5(7) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 C10 119.5(6) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C5 C10 C9 119.8(6) . . ?
C5 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C12 C11 C16 119.7(4) . . ?
C12 C11 P4 123.0(4) . . ?
C16 C11 P4 117.2(3) . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 121.3(5) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C22 C17 C18 119.5(4) . . ?
C22 C17 P4 121.7(3) . . ?
C18 C17 P4 118.6(4) . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C17 119.7(5) . . ?
C21 C22 H22A 120.1 . . ?
C17 C22 H22A 120.1 . . ?
Cu1 O1W H1W1 116(4) . . ?
Cu1 O1W H1W2 123(5) . . ?
H1W1 O1W H1W2 121(7) . . ?
Cl1 Cd1 Cl1 107.09(7) . 6_565 ?
Cl1 Cd1 Cl3 114.05(4) . . ?
Cl1 Cd1 Cl3 114.05(4) 6_565 . ?
Cl1 Cd1 Cl2 111.56(4) . . ?
Cl1 Cd1 Cl2 111.56(4) 6_565 . ?
Cl3 Cd1 Cl2 98.50(6) . . ?
O2W O2W H2W2 86(7) 6 . ?
O2W O2W H2W1 49(4) 6 . ?
H2W2 O2W H2W1 98(9) . . ?
H3W1 O3W H3W2 88(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 O1 C1 -85.4(3) 6 . . . ?
O2 Cu1 O1 C1 -1.2(7) 5_755 . . . ?
O2 Cu1 O1 C1 81.7(3) 2_755 . . . ?
O1W Cu1 O1 C1 176.5(3) . . . . ?
Cu1 Cu1 O1 C1 -0.5(3) 5_755 . . . ?
Cu1 O1 C1 O2 0.7(6) . . . . ?
Cu1 O1 C1 C2 -178.9(3) . . . . ?
Cu1 O2 C1 O1 -0.5(6) 5_755 . . . ?
Cu1 O2 C1 C2 179.2(3) 5_755 . . . ?
O1 C1 C2 C3 -169.0(4) . . . . ?
O2 C1 C2 C3 11.3(6) . . . . ?
C1 C2 C3 P4 -179.2(3) . . . . ?
C2 C3 P4 C17 -71.6(4) . . . . ?
C2 C3 P4 C11 169.5(3) . . . . ?
C2 C3 P4 C5 49.2(4) . . . . ?
C17 P4 C5 C6 18.2(5) . . . . ?
C11 P4 C5 C6 139.1(4) . . . . ?
C3 P4 C5 C6 -103.7(4) . . . . ?
C17 P4 C5 C10 -169.0(4) . . . . ?
C11 P4 C5 C10 -48.1(4) . . . . ?
C3 P4 C5 C10 69.2(4) . . . . ?
C10 C5 C6 C7 -0.5(8) . . . . ?
P4 C5 C6 C7 172.4(4) . . . . ?
C5 C6 C7 C8 2.2(10) . . . . ?
C6 C7 C8 C9 -3.0(11) . . . . ?
C7 C8 C9 C10 2.1(11) . . . . ?
C6 C5 C10 C9 -0.5(8) . . . . ?
P4 C5 C10 C9 -173.3(4) . . . . ?
C8 C9 C10 C5 -0.3(9) . . . . ?
C17 P4 C11 C12 105.7(4) . . . . ?
C5 P4 C11 C12 -15.9(5) . . . . ?
C3 P4 C11 C12 -133.5(4) . . . . ?
C17 P4 C11 C16 -71.9(4) . . . . ?
C5 P4 C11 C16 166.5(3) . . . . ?
C3 P4 C11 C16 48.9(4) . . . . ?
C16 C11 C12 C13 -1.3(7) . . . . ?
P4 C11 C12 C13 -178.8(3) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C12 C11 C16 C15 0.5(7) . . . . ?
P4 C11 C16 C15 178.2(3) . . . . ?
C14 C15 C16 C11 0.9(7) . . . . ?
C11 P4 C17 C22 116.5(4) . . . . ?
C5 P4 C17 C22 -120.8(4) . . . . ?
C3 P4 C17 C22 -1.4(4) . . . . ?
C11 P4 C17 C18 -58.5(4) . . . . ?
C5 P4 C17 C18 64.2(4) . . . . ?
C3 P4 C17 C18 -176.3(3) . . . . ?
C22 C17 C18 C19 1.4(7) . . . . ?
P4 C17 C18 C19 176.5(4) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C20 C21 C22 C17 1.0(7) . . . . ?
C18 C17 C22 C21 -1.7(7) . . . . ?
P4 C17 C22 C21 -176.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 927937'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Cl2 Hg O4 P2, 2(C2 H6 O)'
_chemical_formula_sum            'C36 H44 Cl2 Hg O6 P2'
_chemical_formula_weight         906.14

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   13.439(4)
_cell_length_b                   12.495(4)
_cell_length_c                   21.984(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.006(5)
_cell_angle_gamma                90.000
_cell_volume                     3691.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3991
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.97


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    4.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4555
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19787
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.99
_reflns_number_total             4449
_reflns_number_gt                3962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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.
The crystal structure was solved and refined in monoclinic space group C2/c, 
monoclinic angle being equal 90.00. The symmetry check using equivalent 
reflections gave the value of R(sym)=0.32 for orthorhombic system and 0.04 
for monoclinic system, moreover it was impossible to solve the structure in 
orthorhombic space groups. 
One peak of the rest electron density 1.37 e/A3 is located in the vicinity 
of metal ion. The crystal contains one solvate ethanol molecule in the 
asymmetric part of the unit cell, which forms a strong hydrogen bond with 
the carbonyl oxygen atom with the following parameters O17-H17?O2, O17-H17 
0.84 A, H17?O2 1.89 A, O2?O17 2.70 A, <O17-H17?O2 161.20.
The molecule is in a special position on a 
two-fold axis. 
Both phenyl rings are disordered over two positions with the occupancy ratio 
0.7:0.3 for both of them and refined with usual for disordered fragments ADP and
geometrical constraints:
EADP c11a c11b
EADP c12a c12b
EADP c13a c13b
EADP c14a c14b
EADP c15a c15b
EADP c16a c16b
EADP c5a c5b
EADp c6a c6b
EADP c7a c7b
EADP c8a c8b
EADP c9a c9b
EADP c10a c10b
FLAT 0.01 c5a c6a c7a c8a c9a c10a
FLAT 0.01 c5b c6b c7b c8b c9b c10b
DFIX 1.39 0.005 c5a c6a c6a c7a c7a c8a c8a c9a c9a c10a c10a c5a
DFIX 1.39 0.005 c5b c6b c6b c7b c7b c8b c8b c9b c9b c10b c10b c5b
FLAT 0.01 c11a c12a c13a c14a c15a c16a
FLAT 0.01 c11b c12b c13b c14b c15b c16b
DFIX 1.39 0.005 c11a c12a c12a c13a c13a c14a c14a c15a c15a c16a c16a c11a
DFIX 1.39 0.005 c11b c12b c12b c13b c13b c14b c14b c15b c15b c16b c16b c11b
DFIX 1.50  0.005 c17 c18
SADI 0.005 P4 C5a P4 C5b
SADI 0.005 P4 C11a P4 c11b  
;

_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)+(0.0245P)²+11.8839P] 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         4449
_refine_ls_number_parameters     253
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.130
_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
Hg1 Hg 1.0000 0.510031(17) 0.2500 0.02567(8) Uani 1 2 d S . .
Cl1 Cl 0.95158(9) 0.55595(9) 0.35088(6) 0.0339(3) Uani 1 1 d . . .
O1 O 0.8957(2) 0.3625(2) 0.22852(15) 0.0279(7) Uani 1 1 d . . .
O2 O 0.7897(3) 0.4868(3) 0.19654(19) 0.0448(9) Uani 1 1 d . . .
C1 C 0.8158(4) 0.3922(3) 0.2040(2) 0.0299(11) Uani 1 1 d . . .
C2 C 0.7498(4) 0.3010(4) 0.1823(3) 0.0418(14) Uani 1 1 d . . .
H2A H 0.7470 0.3030 0.1373 0.050 Uiso 1 1 calc R . .
H2B H 0.6815 0.3136 0.1976 0.050 Uiso 1 1 calc R . .
C3 C 0.7824(4) 0.1896(4) 0.2019(3) 0.0360(12) Uani 1 1 d . A .
H3A H 0.7285 0.1390 0.1910 0.043 Uiso 1 1 calc R . .
H3B H 0.7880 0.1894 0.2468 0.043 Uiso 1 1 calc R . .
P4 P 0.89818(9) 0.13700(9) 0.17098(6) 0.0245(3) Uani 1 1 d D . .
C4 C 1.0089(3) 0.1645(3) 0.21523(19) 0.0222(9) Uani 1 1 d . . .
H4A H 1.0600 0.1101 0.2054 0.027 Uiso 1 1 calc R . .
H4B H 1.0356 0.2352 0.2031 0.027 Uiso 1 1 calc R . .
C5A C 0.9247(5) 0.1813(4) 0.0942(2) 0.0313(19) Uani 0.721(5) 1 d PD A 1
C6A C 0.9128(5) 0.1152(5) 0.0436(2) 0.0356(16) Uani 0.721(5) 1 d PD A 1
H6AA H 0.8916 0.0434 0.0492 0.043 Uiso 0.721(5) 1 calc PR A 1
C7A C 0.9315(5) 0.1525(5) -0.0148(3) 0.0462(19) Uani 0.721(5) 1 d PD A 1
H7AA H 0.9232 0.1066 -0.0489 0.055 Uiso 0.721(5) 1 calc PR A 1
C8A C 0.9627(5) 0.2576(5) -0.0229(3) 0.051(2) Uani 0.721(5) 1 d PD A 1
H8AA H 0.9754 0.2830 -0.0629 0.061 Uiso 0.721(5) 1 calc PR A 1
C9A C 0.9755(8) 0.3261(13) 0.0261(6) 0.056(3) Uani 0.721(5) 1 d PD A 1
H9AA H 0.9968 0.3979 0.0204 0.067 Uiso 0.721(5) 1 calc PR A 1
C10A C 0.9560(7) 0.2860(6) 0.0837(8) 0.035(2) Uani 0.721(5) 1 d PD A 1
H10A H 0.9644 0.3321 0.1177 0.043 Uiso 0.721(5) 1 calc PR A 1
C5B C 0.9006(14) 0.2084(12) 0.0993(4) 0.0313(19) Uani 0.279(5) 1 d PD A 2
C6B C 0.8314(12) 0.1714(12) 0.0571(6) 0.0356(16) Uani 0.279(5) 1 d PD A 2
H6BA H 0.7879 0.1143 0.0673 0.043 Uiso 0.279(5) 1 calc PR A 2
C7B C 0.8265(13) 0.2188(12) -0.0001(6) 0.0462(19) Uani 0.279(5) 1 d PD A 2
H7BA H 0.7798 0.1949 -0.0295 0.055 Uiso 0.279(5) 1 calc PR A 2
C8B C 0.8915(14) 0.3022(13) -0.0130(8) 0.051(2) Uani 0.279(5) 1 d PD A 2
H8BA H 0.8915 0.3376 -0.0512 0.061 Uiso 0.279(5) 1 calc PR A 2
C9B C 0.957(3) 0.330(3) 0.0334(19) 0.056(3) Uani 0.279(5) 1 d PD A 2
H9BA H 1.0004 0.3874 0.0233 0.067 Uiso 0.279(5) 1 calc PR A 2
C10B C 0.9693(18) 0.2907(15) 0.092(2) 0.035(2) Uani 0.279(5) 1 d PD A 2
H10B H 1.0160 0.3150 0.1213 0.043 Uiso 0.279(5) 1 calc PR A 2
C11A C 0.8880(5) -0.0077(3) 0.1679(3) 0.0232(11) Uani 0.702(8) 1 d PD A 1
C12A C 0.9655(5) -0.0779(4) 0.1814(3) 0.039(2) Uani 0.702(8) 1 d PD A 1
H12A H 1.0283 -0.0492 0.1927 0.046 Uiso 0.702(8) 1 calc PR A 1
C13A C 0.9544(5) -0.1884(5) 0.1790(4) 0.048(2) Uani 0.702(8) 1 d PD A 1
H13A H 1.0090 -0.2337 0.1885 0.057 Uiso 0.702(8) 1 calc PR A 1
C14A C 0.8633(6) -0.2324(9) 0.1627(4) 0.0326(19) Uani 0.702(8) 1 d PD A 1
H14A H 0.8557 -0.3079 0.1611 0.039 Uiso 0.702(8) 1 calc PR A 1
C15A C 0.7836(9) -0.1668(6) 0.1487(3) 0.030(2) Uani 0.702(8) 1 d PD A 1
H15A H 0.7210 -0.1959 0.1374 0.036 Uiso 0.702(8) 1 calc PR A 1
C16A C 0.7986(5) -0.0566(6) 0.1517(3) 0.031(2) Uani 0.702(8) 1 d PD A 1
H16A H 0.7439 -0.0115 0.1420 0.037 Uiso 0.702(8) 1 calc PR A 1
C11B C 0.8758(11) -0.0051(5) 0.1621(8) 0.0232(11) Uani 0.298(8) 1 d PD A 2
C12B C 0.9645(11) -0.0503(10) 0.1427(8) 0.039(2) Uani 0.298(8) 1 d PD A 2
H12B H 1.0230 -0.0103 0.1341 0.046 Uiso 0.298(8) 1 calc PR A 2
C13B C 0.9582(13) -0.1609(10) 0.1372(9) 0.048(2) Uani 0.298(8) 1 d PD A 2
H13B H 1.0159 -0.1983 0.1241 0.057 Uiso 0.298(8) 1 calc PR A 2
C14B C 0.8733(16) -0.220(3) 0.1496(10) 0.0326(19) Uani 0.298(8) 1 d PD A 2
H14B H 0.8718 -0.2960 0.1453 0.039 Uiso 0.298(8) 1 calc PR A 2
C15B C 0.791(3) -0.1625(17) 0.1686(10) 0.030(2) Uani 0.298(8) 1 d PD A 2
H15B H 0.7323 -0.2023 0.1773 0.036 Uiso 0.298(8) 1 calc PR A 2
C16B C 0.7853(12) -0.0522(16) 0.1763(8) 0.031(2) Uani 0.298(8) 1 d PD A 2
H16B H 0.7277 -0.0145 0.1893 0.037 Uiso 0.298(8) 1 calc PR A 2
O17 O 0.6632(4) 0.5681(5) 0.1134(2) 0.0756(16) Uani 1 1 d . . .
H17 H 0.7126 0.5478 0.1338 0.113 Uiso 1 1 calc R . .
C17 C 0.6942(6) 0.6022(6) 0.0578(4) 0.082(2) Uani 1 1 d D . .
H17A H 0.7059 0.6803 0.0600 0.098 Uiso 1 1 calc R . .
H17B H 0.6397 0.5902 0.0283 0.098 Uiso 1 1 calc R . .
C18 C 0.7855(6) 0.5506(8) 0.0340(4) 0.107(3) Uani 1 1 d D . .
H18A H 0.8396 0.5594 0.0635 0.161 Uiso 1 1 calc R . .
H18B H 0.8042 0.5840 -0.0046 0.161 Uiso 1 1 calc R . .
H18C H 0.7729 0.4742 0.0275 0.161 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 O1 2.364(3) . ?
Hg1 O1 2.364(3) 2_755 ?
Hg1 Cl1 2.3814(13) 2_755 ?
Hg1 Cl1 2.3814(13) . ?
O1 C1 1.257(6) . ?
O2 C1 1.244(5) . ?
C1 C2 1.520(7) . ?
C2 C3 1.522(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 P4 1.820(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
P4 C4 1.811(4) . ?
P4 C11B 1.811(6) . ?
P4 C5B 1.812(6) . ?
P4 C5A 1.812(5) . ?
P4 C11A 1.814(4) . ?
C4 C4 1.548(8) 2_755 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5A C10A 1.393(5) . ?
C5A C6A 1.394(5) . ?
C6A C7A 1.389(5) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.389(5) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.386(5) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.388(5) . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9500 . ?
C5B C10B 1.391(5) . ?
C5B C6B 1.392(5) . ?
C6B C7B 1.391(5) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.389(5) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.389(5) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.389(5) . ?
C9B H9BA 0.9500 . ?
C10B H10B 0.9500 . ?
C11A C12A 1.394(5) . ?
C11A C16A 1.394(4) . ?
C12A C13A 1.389(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.394(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C11B C16B 1.387(5) . ?
C11B C12B 1.387(5) . ?
C12B C13B 1.389(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.389(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.388(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(5) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O17 C17 1.358(9) . ?
O17 H17 0.8400 . ?
C17 C18 1.481(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Hg1 O1 77.50(15) . 2_755 ?
O1 Hg1 Cl1 99.44(9) . 2_755 ?
O1 Hg1 Cl1 102.23(9) 2_755 2_755 ?
O1 Hg1 Cl1 102.23(9) . . ?
O1 Hg1 Cl1 99.44(9) 2_755 . ?
Cl1 Hg1 Cl1 152.12(6) 2_755 . ?
C1 O1 Hg1 111.2(3) . . ?
O2 C1 O1 125.3(4) . . ?
O2 C1 C2 120.4(4) . . ?
O1 C1 C2 114.3(4) . . ?
C1 C2 C3 115.4(4) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 P4 118.1(4) . . ?
C2 C3 H3A 107.8 . . ?
P4 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
P4 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C4 P4 C11B 112.4(5) . . ?
C4 P4 C5B 111.0(6) . . ?
C11B P4 C5B 113.1(7) . . ?
C4 P4 C5A 106.3(3) . . ?
C11B P4 C5A 103.4(6) . . ?
C5B P4 C5A 15.3(7) . . ?
C4 P4 C11A 105.7(3) . . ?
C11B P4 C11A 6.6(7) . . ?
C5B P4 C11A 117.4(6) . . ?
C5A P4 C11A 106.5(3) . . ?
C4 P4 C3 115.7(2) . . ?
C11B P4 C3 104.6(5) . . ?
C5B P4 C3 99.4(7) . . ?
C5A P4 C3 113.9(3) . . ?
C11A P4 C3 108.0(3) . . ?
C4 C4 P4 113.8(4) 2_755 . ?
C4 C4 H4A 108.8 2_755 . ?
P4 C4 H4A 108.8 . . ?
C4 C4 H4B 108.8 2_755 . ?
P4 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C10A C5A C6A 117.3(8) . . ?
C10A C5A P4 120.0(8) . . ?
C6A C5A P4 122.6(4) . . ?
C7A C6A C5A 121.1(6) . . ?
C7A C6A H6AA 119.4 . . ?
C5A C6A H6AA 119.4 . . ?
C6A C7A C8A 119.4(6) . . ?
C6A C7A H7AA 120.3 . . ?
C8A C7A H7AA 120.3 . . ?
C9A C8A C7A 121.4(10) . . ?
C9A C8A H8AA 119.3 . . ?
C7A C8A H8AA 119.3 . . ?
C8A C9A C10A 117.5(15) . . ?
C8A C9A H9AA 121.2 . . ?
C10A C9A H9AA 121.2 . . ?
C9A C10A C5A 123.2(15) . . ?
C9A C10A H10A 118.4 . . ?
C5A C10A H10A 118.4 . . ?
C10B C5B C6B 128(2) . . ?
C10B C5B P4 119(2) . . ?
C6B C5B P4 113.8(9) . . ?
C7B C6B C5B 119.5(13) . . ?
C7B C6B H6BA 120.3 . . ?
C5B C6B H6BA 120.3 . . ?
C8B C7B C6B 118.3(16) . . ?
C8B C7B H7BA 120.8 . . ?
C6B C7B H7BA 120.8 . . ?
C9B C8B C7B 116(3) . . ?
C9B C8B H8BA 122.1 . . ?
C7B C8B H8BA 122.0 . . ?
C8B C9B C10B 132(5) . . ?
C8B C9B H9BA 114.1 . . ?
C10B C9B H9BA 114.1 . . ?
C9B C10B C5B 107(4) . . ?
C9B C10B H10B 126.6 . . ?
C5B C10B H10B 126.6 . . ?
C12A C11A C16A 115.0(5) . . ?
C12A C11A P4 124.3(4) . . ?
C16A C11A P4 120.7(5) . . ?
C13A C12A C11A 122.5(6) . . ?
C13A C12A H12A 118.7 . . ?
C11A C12A H12A 118.7 . . ?
C12A C13A C14A 119.8(8) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C15A C14A C13A 120.4(11) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 117.6(11) . . ?
C14A C15A H15A 121.2 . . ?
C16A C15A H15A 121.2 . . ?
C15A C16A C11A 124.7(8) . . ?
C15A C16A H16A 117.6 . . ?
C11A C16A H16A 117.6 . . ?
C16B C11B C12B 130.6(11) . . ?
C16B C11B P4 122.5(12) . . ?
C12B C11B P4 106.8(8) . . ?
C11B C12B C13B 112.3(13) . . ?
C11B C12B H12B 123.8 . . ?
C13B C12B H12B 123.8 . . ?
C12B C13B C14B 124(2) . . ?
C12B C13B H13B 117.8 . . ?
C14B C13B H13B 117.8 . . ?
C15B C14B C13B 116(3) . . ?
C15B C14B H14B 122.1 . . ?
C13B C14B H14B 122.1 . . ?
C14B C15B C16B 127(3) . . ?
C14B C15B H15B 116.7 . . ?
C16B C15B H15B 116.7 . . ?
C11B C16B C15B 110(2) . . ?
C11B C16B H16B 124.9 . . ?
C15B C16B H16B 124.9 . . ?
C17 O17 H17 109.5 . . ?
O17 C17 C18 115.7(8) . . ?
O17 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
O17 C17 H17B 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Hg1 O1 C1 -171.7(4) 2_755 . . . ?
Cl1 Hg1 O1 C1 -71.2(3) 2_755 . . . ?
Cl1 Hg1 O1 C1 91.2(3) . . . . ?
Hg1 O1 C1 O2 -6.1(7) . . . . ?
Hg1 O1 C1 C2 173.5(4) . . . . ?
O2 C1 C2 C3 -171.7(5) . . . . ?
O1 C1 C2 C3 8.7(8) . . . . ?
C1 C2 C3 P4 -66.8(6) . . . . ?
C2 C3 P4 C4 90.7(4) . . . . ?
C2 C3 P4 C11B -145.1(7) . . . . ?
C2 C3 P4 C5B -28.2(6) . . . . ?
C2 C3 P4 C5A -32.9(5) . . . . ?
C2 C3 P4 C11A -151.1(4) . . . . ?
C11B P4 C4 C4 -85.0(6) . . . 2_755 ?
C5B P4 C4 C4 147.2(6) . . . 2_755 ?
C5A P4 C4 C4 162.5(2) . . . 2_755 ?
C11A P4 C4 C4 -84.5(3) . . . 2_755 ?
C3 P4 C4 C4 34.9(2) . . . 2_755 ?
C4 P4 C5A C10A -54.9(5) . . . . ?
C11B P4 C5A C10A -173.4(6) . . . . ?
C5B P4 C5A C10A 56(2) . . . . ?
C11A P4 C5A C10A -167.3(4) . . . . ?
C3 P4 C5A C10A 73.7(5) . . . . ?
C4 P4 C5A C6A 126.8(4) . . . . ?
C11B P4 C5A C6A 8.3(7) . . . . ?
C5B P4 C5A C6A -123(3) . . . . ?
C11A P4 C5A C6A 14.3(5) . . . . ?
C3 P4 C5A C6A -104.6(4) . . . . ?
C10A C5A C6A C7A 0.0(3) . . . . ?
P4 C5A C6A C7A 178.4(5) . . . . ?
C5A C6A C7A C8A 0.0(3) . . . . ?
C6A C7A C8A C9A 0.0(6) . . . . ?
C7A C8A C9A C10A -0.1(8) . . . . ?
C8A C9A C10A C5A 0.1(8) . . . . ?
C6A C5A C10A C9A -0.1(6) . . . . ?
P4 C5A C10A C9A -178.5(5) . . . . ?
C4 P4 C5B C10B -14.4(10) . . . . ?
C11B P4 C5B C10B -141.8(10) . . . . ?
C5A P4 C5B C10B -89(2) . . . . ?
C11A P4 C5B C10B -136.2(9) . . . . ?
C3 P4 C5B C10B 107.9(9) . . . . ?
C4 P4 C5B C6B 165.0(9) . . . . ?
C11B P4 C5B C6B 37.7(13) . . . . ?
C5A P4 C5B C6B 91(2) . . . . ?
C11A P4 C5B C6B 43.3(13) . . . . ?
C3 P4 C5B C6B -72.7(10) . . . . ?
C10B C5B C6B C7B 0.1(3) . . . . ?
P4 C5B C6B C7B -179.3(12) . . . . ?
C5B C6B C7B C8B 0.0(3) . . . . ?
C6B C7B C8B C9B 0.1(6) . . . . ?
C7B C8B C9B C10B -0.2(10) . . . . ?
C8B C9B C10B C5B 0.3(9) . . . . ?
C6B C5B C10B C9B -0.2(6) . . . . ?
P4 C5B C10B C9B 179.2(13) . . . . ?
C4 P4 C11A C12A -16.8(5) . . . . ?
C11B P4 C11A C12A 159(6) . . . . ?
C5B P4 C11A C12A 107.7(8) . . . . ?
C5A P4 C11A C12A 96.0(5) . . . . ?
C3 P4 C11A C12A -141.2(4) . . . . ?
C4 P4 C11A C16A 162.7(5) . . . . ?
C11B P4 C11A C16A -21(5) . . . . ?
C5B P4 C11A C16A -72.8(8) . . . . ?
C5A P4 C11A C16A -84.4(5) . . . . ?
C3 P4 C11A C16A 38.3(6) . . . . ?
C16A C11A C12A C13A -0.1(3) . . . . ?
P4 C11A C12A C13A 179.4(6) . . . . ?
C11A C12A C13A C14A -0.1(3) . . . . ?
C12A C13A C14A C15A 0.2(6) . . . . ?
C13A C14A C15A C16A -0.1(7) . . . . ?
C14A C15A C16A C11A 0.0(7) . . . . ?
C12A C11A C16A C15A 0.1(6) . . . . ?
P4 C11A C16A C15A -179.4(6) . . . . ?
C4 P4 C11B C16B 127.7(9) . . . . ?
C5B P4 C11B C16B -105.6(12) . . . . ?
C5A P4 C11B C16B -118.1(10) . . . . ?
C11A P4 C11B C16B 123(6) . . . . ?
C3 P4 C11B C16B 1.4(11) . . . . ?
C4 P4 C11B C12B -49.6(9) . . . . ?
C5B P4 C11B C12B 77.1(11) . . . . ?
C5A P4 C11B C12B 64.6(9) . . . . ?
C11A P4 C11B C12B -54(6) . . . . ?
C3 P4 C11B C12B -175.8(7) . . . . ?
C16B C11B C12B C13B 0.0(3) . . . . ?
P4 C11B C12B C13B 176.9(12) . . . . ?
C11B C12B C13B C14B 0.0(3) . . . . ?
C12B C13B C14B C15B -0.1(6) . . . . ?
C13B C14B C15B C16B 0.1(8) . . . . ?
C12B C11B C16B C15B 0.1(6) . . . . ?
P4 C11B C16B C15B -176.4(14) . . . . ?
C14B C15B C16B C11B -0.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 927938'
#######################################################################
#
#                 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_shelxl


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H42 Cd Cl2 O4 P2, 4(H2 O)'
_chemical_formula_sum            'C44 H50 Cd Cl2 O8 P2'
_chemical_formula_weight         952.08

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   18.380(10)
_cell_length_b                   12.946(7)
_cell_length_c                   18.556(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.260(10)
_cell_angle_gamma                90.00
_cell_volume                     4380(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    3668
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      22.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25711
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7453
_reflns_number_gt                4146
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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. 
The crystal contains solvate water molecules: in the asymmetric part of the 
unit cell 3 water molecules with full occupancy and one water molecule disordered 
over two sites with half-occupancy. Hydrogen atoms of water molecules were revealed 
from the difference Fourier map and then refined as riding atoms using AFIX3 constrain, 
while the hydrogen atoms of two water molecules were refined using geometrical 
constrains on OH bond lengths and H?H distances. One of the water molecules with
partial occupancy gives alert B -- no hydrogen bonding for hydrogen atom, however 
no other possible hydrogen positions could be reliably refined. 
The crystal was weakly diffracting at higher angles due to disorder, 
thus the completeness of the data set is 96% up to theta=25.
The constraints are as follows:
DFIX 1.11 0.0001 o3wb h33w
DFIX 0.91 0.0001 o3wb H34w
DFIX 1.44 0.001 h33w h34w
DFIX 0.85 0.005 o2w h21w O2w H22w
DFIX 1.5 0.01 h21w h22w
;

_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)+(0.0938P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7453
_refine_ls_number_parameters     531
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.000
_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
Cd1 Cd 0.75802(3) 0.35701(4) 0.50822(3) 0.0379(2) Uani 1 1 d . . .
Cl1 Cl 0.72743(12) 0.33920(17) 0.37515(11) 0.0528(6) Uani 1 1 d . . .
O1 O 0.6468(4) 0.3347(5) 0.5353(3) 0.0698(14) Uani 1 1 d . . .
C1 C 0.6457(5) 0.2882(6) 0.5906(5) 0.045(2) Uani 1 1 d . . .
Cl2 Cl 0.79707(12) 0.52655(14) 0.55862(11) 0.0447(5) Uani 1 1 d . . .
O2 O 0.7033(3) 0.2747(5) 0.6384(3) 0.0596(17) Uani 1 1 d . . .
C2 C 0.5731(4) 0.2472(6) 0.6064(4) 0.043(2) Uani 1 1 d . . .
H25 H 0.5617 0.1843 0.5769 0.052 Uiso 1 1 calc R . .
H24 H 0.5349 0.2991 0.5904 0.052 Uiso 1 1 calc R . .
C3 C 0.5680(4) 0.2207(5) 0.6856(4) 0.0317(18) Uani 1 1 d . . .
H3 H 0.6100 0.1744 0.7036 0.038 Uiso 1 1 calc R . .
P4 P 0.48315(11) 0.15018(13) 0.68870(10) 0.0272(5) Uani 1 1 d . . .
C5 C 0.5719(4) 0.3174(5) 0.7337(4) 0.043(2) Uani 1 1 d . . .
H51 H 0.6202 0.3499 0.7343 0.064 Uiso 1 1 calc R . .
H53 H 0.5644 0.2979 0.7832 0.064 Uiso 1 1 calc R . .
H52 H 0.5337 0.3663 0.7141 0.064 Uiso 1 1 calc R . .
C6 C 0.4694(4) 0.1180(5) 0.7797(3) 0.0245(16) Uani 1 1 d . . .
C7 C 0.5299(4) 0.1051(5) 0.8323(4) 0.0345(19) Uani 1 1 d . . .
H7 H 0.5782 0.1163 0.8208 0.041 Uiso 1 1 calc R . .
C8 C 0.5183(5) 0.0759(6) 0.9008(4) 0.044(2) Uani 1 1 d . . .
H8 H 0.5589 0.0668 0.9374 0.053 Uiso 1 1 calc R . .
C9 C 0.4486(5) 0.0598(6) 0.9169(4) 0.046(2) Uani 1 1 d . . .
H9 H 0.4411 0.0395 0.9646 0.055 Uiso 1 1 calc R . .
C10 C 0.3896(5) 0.0726(6) 0.8647(4) 0.041(2) Uani 1 1 d . . .
H10 H 0.3414 0.0613 0.8764 0.049 Uiso 1 1 calc R . .
C11 C 0.3998(4) 0.1014(5) 0.7963(4) 0.0348(19) Uani 1 1 d . . .
H11 H 0.3588 0.1100 0.7601 0.042 Uiso 1 1 calc R . .
C12 C 0.4098(4) 0.2313(5) 0.6516(4) 0.0352(19) Uani 1 1 d . . .
C13 C 0.3881(4) 0.3108(5) 0.6936(4) 0.0364(19) Uani 1 1 d . . .
H13 H 0.4069 0.3148 0.7436 0.044 Uiso 1 1 calc R . .
C14 C 0.3397(5) 0.3842(6) 0.6635(6) 0.058(3) Uani 1 1 d . . .
H14 H 0.3252 0.4390 0.6926 0.069 Uiso 1 1 calc R . .
C15 C 0.3128(6) 0.3787(8) 0.5933(6) 0.072(3) Uani 1 1 d . . .
H15 H 0.2795 0.4299 0.5728 0.086 Uiso 1 1 calc R . .
C16 C 0.3328(5) 0.3008(8) 0.5510(5) 0.066(3) Uani 1 1 d . . .
H16 H 0.3127 0.2980 0.5013 0.079 Uiso 1 1 calc R . .
C17 C 0.3818(4) 0.2250(7) 0.5790(5) 0.049(2) Uani 1 1 d . . .
H17 H 0.3957 0.1706 0.5492 0.059 Uiso 1 1 calc R . .
C18 C 0.4869(5) 0.0324(6) 0.6394(4) 0.042(2) Uani 1 1 d . . .
C19 C 0.4225(6) -0.0160(6) 0.6143(4) 0.061(3) Uani 1 1 d . . .
H19 H 0.3762 0.0139 0.6192 0.073 Uiso 1 1 calc R . .
C20 C 0.4286(8) -0.1156(8) 0.5796(5) 0.079(4) Uani 1 1 d . . .
H20 H 0.3858 -0.1530 0.5612 0.095 Uiso 1 1 calc R . .
C21 C 0.4958(9) -0.1547(8) 0.5738(5) 0.075(4) Uani 1 1 d . . .
H21 H 0.4994 -0.2202 0.5513 0.090 Uiso 1 1 calc R . .
C22 C 0.5568(7) -0.1050(8) 0.5983(5) 0.078(3) Uani 1 1 d . . .
H22 H 0.6031 -0.1343 0.5924 0.093 Uiso 1 1 calc R . .
C23 C 0.5535(6) -0.0125(6) 0.6317(4) 0.061(3) Uani 1 1 d . . .
H23 H 0.5976 0.0220 0.6501 0.074 Uiso 1 1 calc R . .
O2A O 0.7903(4) 0.1609(5) 0.5274(3) 0.0698(14) Uani 1 1 d . . .
C1A C 0.8555(6) 0.1975(8) 0.5379(5) 0.057(3) Uani 1 1 d . . .
O1A O 0.8663(3) 0.2857(5) 0.5324(4) 0.0651(19) Uani 1 1 d . . .
C2A C 0.9185(5) 0.1224(7) 0.5674(4) 0.058(3) Uani 1 1 d . . .
H25A H 0.9149 0.0575 0.5388 0.070 Uiso 1 1 calc R . .
H24A H 0.9667 0.1545 0.5636 0.070 Uiso 1 1 calc R . .
C3A C 0.9104(5) 0.1004(6) 0.6452(4) 0.042(2) Uani 1 1 d . . .
H3A H 0.8637 0.0611 0.6464 0.050 Uiso 1 1 calc R . .
P4A P 0.98453(12) 0.02303(14) 0.68987(10) 0.0339(5) Uani 1 1 d . . .
C18A C 1.0672(5) 0.0937(5) 0.6960(4) 0.041(2) Uani 1 1 d . . .
C23A C 1.1071(5) 0.0960(7) 0.6363(5) 0.056(2) Uani 1 1 d . . .
H23A H 1.0923 0.0549 0.5947 0.067 Uiso 1 1 calc R . .
C22A C 1.1670(6) 0.1574(8) 0.6388(7) 0.072(3) Uani 1 1 d . . .
H22A H 1.1931 0.1606 0.5978 0.087 Uiso 1 1 calc R . .
C21A C 1.1903(6) 0.2143(8) 0.6983(8) 0.084(4) Uani 1 1 d . . .
H21A H 1.2332 0.2557 0.6993 0.101 Uiso 1 1 calc R . .
C20A C 1.1514(6) 0.2122(7) 0.7582(6) 0.070(3) Uani 1 1 d . . .
H20A H 1.1674 0.2524 0.8000 0.083 Uiso 1 1 calc R . .
C19A C 1.0901(5) 0.1519(6) 0.7563(5) 0.051(2) Uani 1 1 d . . .
H19A H 1.0634 0.1503 0.7968 0.062 Uiso 1 1 calc R . .
C6A C 0.9635(4) -0.0082(5) 0.7782(4) 0.0289(17) Uani 1 1 d . . .
C11A C 1.0181(4) -0.0419(5) 0.8294(4) 0.0379(19) Uani 1 1 d . . .
H11A H 1.0673 -0.0461 0.8187 0.045 Uiso 1 1 calc R . .
C10A C 1.0007(5) -0.0699(6) 0.8971(4) 0.043(2) Uani 1 1 d . . .
H10A H 1.0382 -0.0941 0.9331 0.052 Uiso 1 1 calc R . .
C9A C 0.9305(5) -0.0630(6) 0.9127(4) 0.044(2) Uani 1 1 d . . .
H9A H 0.9194 -0.0805 0.9599 0.053 Uiso 1 1 calc R . .
C8A C 0.8769(5) -0.0317(6) 0.8616(5) 0.048(2) Uani 1 1 d . . .
H8A H 0.8278 -0.0275 0.8724 0.057 Uiso 1 1 calc R . .
C7A C 0.8930(5) -0.0059(6) 0.7939(5) 0.044(2) Uani 1 1 d . . .
H7A H 0.8546 0.0140 0.7573 0.053 Uiso 1 1 calc R . .
C12A C 0.9929(5) -0.0946(6) 0.6415(4) 0.0357(19) Uani 1 1 d . . .
C13A C 1.0597(5) -0.1446(6) 0.6485(4) 0.046(2) Uani 1 1 d . . .
H13A H 1.1012 -0.1141 0.6762 0.055 Uiso 1 1 calc R . .
C14A C 1.0661(5) -0.2377(6) 0.6156(4) 0.044(2) Uani 1 1 d . . .
H14A H 1.1124 -0.2708 0.6183 0.053 Uiso 1 1 calc R . .
C15A C 1.0060(6) -0.2827(6) 0.5791(4) 0.048(2) Uani 1 1 d . . .
H15A H 1.0098 -0.3488 0.5576 0.058 Uiso 1 1 calc R . .
C16A C 0.9405(5) -0.2339(7) 0.5731(5) 0.053(2) Uani 1 1 d . . .
H16A H 0.8988 -0.2659 0.5468 0.064 Uiso 1 1 calc R . .
C17A C 0.9328(5) -0.1391(6) 0.6043(4) 0.042(2) Uani 1 1 d . . .
H17A H 0.8866 -0.1055 0.6000 0.051 Uiso 1 1 calc R . .
C5A C 0.9048(5) 0.2011(6) 0.6880(5) 0.064(3) Uani 1 1 d . . .
H52A H 0.8614 0.2398 0.6672 0.096 Uiso 1 1 calc R . .
H53A H 0.9489 0.2429 0.6854 0.096 Uiso 1 1 calc R . .
H51A H 0.9007 0.1847 0.7389 0.096 Uiso 1 1 calc R . .
O1W O 0.7854(4) 0.4340(5) 0.7223(3) 0.076(2) Uani 1 1 d . . .
H11W H 0.7771 0.4910 0.6938 0.114 Uiso 1 1 d R . .
H12W H 0.7627 0.3803 0.6947 0.114 Uiso 1 1 d R . .
O2W O 0.7422(5) 0.4301(6) 0.8589(5) 0.110(3) Uani 1 1 d D . .
H21W H 0.746(8) 0.367(3) 0.871(7) 0.165 Uiso 1 1 d D . .
H22W H 0.765(7) 0.458(8) 0.826(6) 0.165 Uiso 1 1 d D . .
O3WA O 0.7596(6) 0.5281(9) -0.0043(6) 0.069(4) Uani 0.50 1 d P A 1
H31W H 0.7455 0.5296 0.0410 0.104 Uiso 0.50 1 d PR A 1
H32W H 0.7901 0.4744 0.0048 0.104 Uiso 0.50 1 d PR A 1
O3WB O 0.7472(4) 0.5948(3) 0.1305(7) 0.063(4) Uani 0.50 1 d PD B 2
H33W H 0.752(5) 0.550(10) 0.080(4) 0.095 Uiso 0.50 1 d PD C 2
H34W H 0.731(9) 0.538(6) 0.152(6) 0.095 Uiso 0.50 1 d PD D 2
O4W O 0.7307(3) 0.0904(4) 0.7099(3) 0.0552(16) Uani 1 1 d . . .
H41W H 0.7374 0.1206 0.7534 0.083 Uiso 1 1 d R . .
H42W H 0.7317 0.1499 0.6905 0.083 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.185(6) . ?
Cd1 O1A 2.188(6) . ?
Cd1 Cl2 2.457(2) . ?
Cd1 Cl1 2.473(2) . ?
Cd1 O2A 2.622(6) . ?
Cd1 C1A 2.744(10) . ?
O1 C1 1.192(9) . ?
C1 O2 1.305(9) . ?
C1 C2 1.498(11) . ?
C2 C3 1.523(10) . ?
C2 H25 0.9900 . ?
C2 H24 0.9900 . ?
C3 C5 1.533(10) . ?
C3 P4 1.814(7) . ?
C3 H3 1.0000 . ?
P4 C12 1.777(8) . ?
P4 C18 1.784(8) . ?
P4 C6 1.787(7) . ?
C5 H51 0.9800 . ?
C5 H53 0.9800 . ?
C5 H52 0.9800 . ?
C6 C11 1.371(10) . ?
C6 C7 1.395(10) . ?
C7 C8 1.370(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.380(10) . ?
C12 C17 1.383(11) . ?
C13 C14 1.371(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.335(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.357(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.368(12) . ?
C18 C23 1.380(12) . ?
C19 C20 1.451(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.353(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.322(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.353(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
O2A C1A 1.280(10) . ?
C1A O1A 1.165(10) . ?
C1A C2A 1.557(12) . ?
C2A C3A 1.498(10) . ?
C2A H25A 0.9900 . ?
C2A H24A 0.9900 . ?
C3A C5A 1.536(11) . ?
C3A P4A 1.806(8) . ?
C3A H3A 1.0000 . ?
P4A C18A 1.765(8) . ?
P4A C6A 1.777(7) . ?
P4A C12A 1.784(8) . ?
C18A C19A 1.370(11) . ?
C18A C23A 1.404(11) . ?
C23A C22A 1.354(13) . ?
C23A H23A 0.9500 . ?
C22A C21A 1.351(15) . ?
C22A H22A 0.9500 . ?
C21A C20A 1.396(15) . ?
C21A H21A 0.9500 . ?
C20A C19A 1.367(12) . ?
C20A H20A 0.9500 . ?
C19A H19A 0.9500 . ?
C6A C7A 1.363(10) . ?
C6A C11A 1.365(10) . ?
C11A C10A 1.384(10) . ?
C11A H11A 0.9500 . ?
C10A C9A 1.360(11) . ?
C10A H10A 0.9500 . ?
C9A C8A 1.341(11) . ?
C9A H9A 0.9500 . ?
C8A C7A 1.369(11) . ?
C8A H8A 0.9500 . ?
C7A H7A 0.9500 . ?
C12A C17A 1.354(11) . ?
C12A C13A 1.380(11) . ?
C13A C14A 1.363(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.352(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.352(12) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.371(10) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C5A H52A 0.9800 . ?
C5A H53A 0.9800 . ?
C5A H51A 0.9800 . ?
O1W H11W 0.9099 . ?
O1W H12W 0.9316 . ?
O2W H21W 0.851(5) . ?
O2W H22W 0.851(5) . ?
O3WA H31W 0.9101 . ?
O3WA H32W 0.8956 . ?
O3WB H33W 1.1100(5) . ?
O3WB H34W 0.9100(4) . ?
O4W H41W 0.8915 . ?
O4W H42W 0.8518 . ?

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 Cd1 O1A 138.6(2) . . ?
O1 Cd1 Cl2 105.49(19) . . ?
O1A Cd1 Cl2 94.87(17) . . ?
O1 Cd1 Cl1 96.68(18) . . ?
O1A Cd1 Cl1 104.56(18) . . ?
Cl2 Cd1 Cl1 118.81(7) . . ?
O1 Cd1 O2A 92.5(2) . . ?
O1A Cd1 O2A 51.6(2) . . ?
Cl2 Cd1 O2A 139.74(17) . . ?
Cl1 Cd1 O2A 93.70(15) . . ?
O1 Cd1 C1A 117.4(3) . . ?
O1A Cd1 C1A 24.1(2) . . ?
Cl2 Cd1 C1A 116.4(2) . . ?
Cl1 Cd1 C1A 101.00(19) . . ?
O2A Cd1 C1A 27.5(2) . . ?
C1 O1 Cd1 112.6(6) . . ?
O1 C1 O2 123.4(8) . . ?
O1 C1 C2 117.5(8) . . ?
O2 C1 C2 119.1(8) . . ?
C1 C2 C3 115.7(7) . . ?
C1 C2 H25 108.4 . . ?
C3 C2 H25 108.4 . . ?
C1 C2 H24 108.4 . . ?
C3 C2 H24 108.4 . . ?
H25 C2 H24 107.4 . . ?
C2 C3 C5 111.9(6) . . ?
C2 C3 P4 107.5(5) . . ?
C5 C3 P4 111.7(5) . . ?
C2 C3 H3 108.5 . . ?
C5 C3 H3 108.5 . . ?
P4 C3 H3 108.5 . . ?
C12 P4 C18 112.5(4) . . ?
C12 P4 C6 108.2(3) . . ?
C18 P4 C6 107.7(3) . . ?
C12 P4 C3 107.7(3) . . ?
C18 P4 C3 109.0(4) . . ?
C6 P4 C3 111.8(3) . . ?
C3 C5 H51 109.5 . . ?
C3 C5 H53 109.5 . . ?
H51 C5 H53 109.5 . . ?
C3 C5 H52 109.5 . . ?
H51 C5 H52 109.5 . . ?
H53 C5 H52 109.5 . . ?
C11 C6 C7 120.6(6) . . ?
C11 C6 P4 119.8(5) . . ?
C7 C6 P4 119.6(6) . . ?
C8 C7 C6 118.7(7) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C13 C12 C17 119.7(7) . . ?
C13 C12 P4 118.7(6) . . ?
C17 C12 P4 120.9(7) . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 121.3(9) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 117.8(9) . . ?
C12 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C19 C18 C23 120.9(8) . . ?
C19 C18 P4 118.6(7) . . ?
C23 C18 P4 120.3(7) . . ?
C18 C19 C20 116.5(10) . . ?
C18 C19 H19 121.8 . . ?
C20 C19 H19 121.8 . . ?
C21 C20 C19 119.4(11) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 122.2(11) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 120.2(12) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.8(10) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C1A O2A Cd1 81.6(6) . . ?
O1A C1A O2A 121.0(10) . . ?
O1A C1A C2A 121.1(9) . . ?
O2A C1A C2A 117.5(9) . . ?
O1A C1A Cd1 50.1(5) . . ?
O2A C1A Cd1 71.0(5) . . ?
C2A C1A Cd1 168.0(7) . . ?
C1A O1A Cd1 105.8(7) . . ?
C3A C2A C1A 107.3(7) . . ?
C3A C2A H25A 110.3 . . ?
C1A C2A H25A 110.3 . . ?
C3A C2A H24A 110.3 . . ?
C1A C2A H24A 110.3 . . ?
H25A C2A H24A 108.5 . . ?
C2A C3A C5A 111.0(7) . . ?
C2A C3A P4A 112.8(6) . . ?
C5A C3A P4A 109.2(5) . . ?
C2A C3A H3A 107.9 . . ?
C5A C3A H3A 107.9 . . ?
P4A C3A H3A 107.9 . . ?
C18A P4A C6A 110.2(4) . . ?
C18A P4A C12A 110.3(4) . . ?
C6A P4A C12A 108.2(3) . . ?
C18A P4A C3A 109.6(4) . . ?
C6A P4A C3A 108.0(4) . . ?
C12A P4A C3A 110.5(4) . . ?
C19A C18A C23A 119.7(8) . . ?
C19A C18A P4A 120.7(7) . . ?
C23A C18A P4A 119.5(7) . . ?
C22A C23A C18A 119.3(9) . . ?
C22A C23A H23A 120.3 . . ?
C18A C23A H23A 120.3 . . ?
C21A C22A C23A 121.4(10) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C22A C21A C20A 119.8(10) . . ?
C22A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
C19A C20A C21A 119.6(10) . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
C20A C19A C18A 120.2(9) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C7A C6A C11A 119.6(7) . . ?
C7A C6A P4A 121.0(6) . . ?
C11A C6A P4A 119.2(6) . . ?
C6A C11A C10A 118.8(8) . . ?
C6A C11A H11A 120.6 . . ?
C10A C11A H11A 120.6 . . ?
C9A C10A C11A 120.7(8) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
C8A C9A C10A 120.1(8) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C8A C7A 119.9(8) . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C6A C7A C8A 120.8(8) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C17A C12A C13A 120.5(7) . . ?
C17A C12A P4A 120.2(7) . . ?
C13A C12A P4A 119.0(6) . . ?
C14A C13A C12A 119.8(8) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A C13A 119.7(9) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C16A 120.2(8) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C17A 121.4(8) . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C12A C17A C16A 118.4(8) . . ?
C12A C17A H17A 120.8 . . ?
C16A C17A H17A 120.8 . . ?
C3A C5A H52A 109.5 . . ?
C3A C5A H53A 109.5 . . ?
H52A C5A H53A 109.5 . . ?
C3A C5A H51A 109.5 . . ?
H52A C5A H51A 109.5 . . ?
H53A C5A H51A 109.5 . . ?
H11W O1W H12W 104.7 . . ?
H21W O2W H22W 123.6(17) . . ?
H31W O3WA H32W 95.0 . . ?
H33W O3WB H34W 90.38(9) . . ?
H41W O4W H42W 88.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Cd1 O1 C1 22.8(8) . . . . ?
Cl2 Cd1 O1 C1 -93.7(6) . . . . ?
Cl1 Cd1 O1 C1 143.9(6) . . . . ?
O2A Cd1 O1 C1 49.9(6) . . . . ?
C1A Cd1 O1 C1 37.8(7) . . . . ?
Cd1 O1 C1 O2 16.1(11) . . . . ?
Cd1 O1 C1 C2 -166.4(5) . . . . ?
O1 C1 C2 C3 -160.5(8) . . . . ?
O2 C1 C2 C3 17.1(11) . . . . ?
C1 C2 C3 C5 67.9(9) . . . . ?
C1 C2 C3 P4 -169.0(6) . . . . ?
C2 C3 P4 C12 -59.4(6) . . . . ?
C5 C3 P4 C12 63.7(6) . . . . ?
C2 C3 P4 C18 62.9(6) . . . . ?
C5 C3 P4 C18 -174.0(5) . . . . ?
C2 C3 P4 C6 -178.2(5) . . . . ?
C5 C3 P4 C6 -55.0(6) . . . . ?
C12 P4 C6 C11 36.9(6) . . . . ?
C18 P4 C6 C11 -85.0(6) . . . . ?
C3 P4 C6 C11 155.3(6) . . . . ?
C12 P4 C6 C7 -146.3(5) . . . . ?
C18 P4 C6 C7 91.9(6) . . . . ?
C3 P4 C6 C7 -27.8(6) . . . . ?
C11 C6 C7 C8 -0.3(10) . . . . ?
P4 C6 C7 C8 -177.1(5) . . . . ?
C6 C7 C8 C9 0.1(11) . . . . ?
C7 C8 C9 C10 0.0(12) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C9 C10 C11 C6 -0.3(11) . . . . ?
C7 C6 C11 C10 0.3(10) . . . . ?
P4 C6 C11 C10 177.2(5) . . . . ?
C18 P4 C12 C13 163.3(6) . . . . ?
C6 P4 C12 C13 44.4(6) . . . . ?
C3 P4 C12 C13 -76.6(6) . . . . ?
C18 P4 C12 C17 -26.0(7) . . . . ?
C6 P4 C12 C17 -144.9(6) . . . . ?
C3 P4 C12 C17 94.1(6) . . . . ?
C17 C12 C13 C14 -0.7(11) . . . . ?
P4 C12 C13 C14 170.1(6) . . . . ?
C12 C13 C14 C15 0.4(12) . . . . ?
C13 C14 C15 C16 0.2(15) . . . . ?
C14 C15 C16 C17 -0.5(15) . . . . ?
C13 C12 C17 C16 0.5(11) . . . . ?
P4 C12 C17 C16 -170.2(6) . . . . ?
C15 C16 C17 C12 0.1(13) . . . . ?
C12 P4 C18 C19 -39.5(7) . . . . ?
C6 P4 C18 C19 79.7(7) . . . . ?
C3 P4 C18 C19 -158.8(6) . . . . ?
C12 P4 C18 C23 145.3(6) . . . . ?
C6 P4 C18 C23 -95.6(7) . . . . ?
C3 P4 C18 C23 25.9(7) . . . . ?
C23 C18 C19 C20 0.0(11) . . . . ?
P4 C18 C19 C20 -175.2(6) . . . . ?
C18 C19 C20 C21 -0.2(12) . . . . ?
C19 C20 C21 C22 -0.4(15) . . . . ?
C20 C21 C22 C23 1.2(16) . . . . ?
C21 C22 C23 C18 -1.4(14) . . . . ?
C19 C18 C23 C22 0.8(13) . . . . ?
P4 C18 C23 C22 175.9(7) . . . . ?
O1 Cd1 O2A C1A -156.3(5) . . . . ?
O1A Cd1 O2A C1A 1.2(5) . . . . ?
Cl2 Cd1 O2A C1A -38.6(6) . . . . ?
Cl1 Cd1 O2A C1A 106.8(5) . . . . ?
Cd1 O2A C1A O1A -2.0(8) . . . . ?
Cd1 O2A C1A C2A 170.7(7) . . . . ?
O1 Cd1 C1A O1A -155.3(6) . . . . ?
Cl2 Cd1 C1A O1A -29.0(7) . . . . ?
Cl1 Cd1 C1A O1A 101.1(6) . . . . ?
O2A Cd1 C1A O1A 177.7(9) . . . . ?
O1 Cd1 C1A O2A 26.9(6) . . . . ?
O1A Cd1 C1A O2A -177.7(9) . . . . ?
Cl2 Cd1 C1A O2A 153.3(4) . . . . ?
Cl1 Cd1 C1A O2A -76.6(5) . . . . ?
O1 Cd1 C1A C2A -110(3) . . . . ?
O1A Cd1 C1A C2A 46(3) . . . . ?
Cl2 Cd1 C1A C2A 17(3) . . . . ?
Cl1 Cd1 C1A C2A 147(3) . . . . ?
O2A Cd1 C1A C2A -136(3) . . . . ?
O2A C1A O1A Cd1 2.5(10) . . . . ?
C2A C1A O1A Cd1 -170.0(6) . . . . ?
O1 Cd1 O1A C1A 34.0(8) . . . . ?
Cl2 Cd1 O1A C1A 154.2(6) . . . . ?
Cl1 Cd1 O1A C1A -84.4(6) . . . . ?
O2A Cd1 O1A C1A -1.3(5) . . . . ?
O1A C1A C2A C3A 101.0(10) . . . . ?
O2A C1A C2A C3A -71.7(10) . . . . ?
Cd1 C1A C2A C3A 61(3) . . . . ?
C1A C2A C3A C5A -51.9(10) . . . . ?
C1A C2A C3A P4A -174.8(6) . . . . ?
C2A C3A P4A C18A 65.8(7) . . . . ?
C5A C3A P4A C18A -58.1(7) . . . . ?
C2A C3A P4A C6A -174.1(6) . . . . ?
C5A C3A P4A C6A 62.0(7) . . . . ?
C2A C3A P4A C12A -55.9(7) . . . . ?
C5A C3A P4A C12A -179.8(6) . . . . ?
C6A P4A C18A C19A -26.3(8) . . . . ?
C12A P4A C18A C19A -145.7(6) . . . . ?
C3A P4A C18A C19A 92.4(7) . . . . ?
C6A P4A C18A C23A 158.2(6) . . . . ?
C12A P4A C18A C23A 38.8(7) . . . . ?
C3A P4A C18A C23A -83.0(7) . . . . ?
C19A C18A C23A C22A -1.3(13) . . . . ?
P4A C18A C23A C22A 174.2(7) . . . . ?
C18A C23A C22A C21A 1.9(15) . . . . ?
C23A C22A C21A C20A -1.5(16) . . . . ?
C22A C21A C20A C19A 0.4(16) . . . . ?
C21A C20A C19A C18A 0.2(14) . . . . ?
C23A C18A C19A C20A 0.3(12) . . . . ?
P4A C18A C19A C20A -175.2(7) . . . . ?
C18A P4A C6A C7A 141.6(6) . . . . ?
C12A P4A C6A C7A -97.8(7) . . . . ?
C3A P4A C6A C7A 21.9(7) . . . . ?
C18A P4A C6A C11A -43.0(7) . . . . ?
C12A P4A C6A C11A 77.6(7) . . . . ?
C3A P4A C6A C11A -162.7(6) . . . . ?
C7A C6A C11A C10A -2.1(11) . . . . ?
P4A C6A C11A C10A -177.5(6) . . . . ?
C6A C11A C10A C9A -0.6(11) . . . . ?
C11A C10A C9A C8A 1.9(12) . . . . ?
C10A C9A C8A C7A -0.5(12) . . . . ?
C11A C6A C7A C8A 3.4(11) . . . . ?
P4A C6A C7A C8A 178.8(6) . . . . ?
C9A C8A C7A C6A -2.2(12) . . . . ?
C18A P4A C12A C17A -152.5(6) . . . . ?
C6A P4A C12A C17A 87.0(7) . . . . ?
C3A P4A C12A C17A -31.1(7) . . . . ?
C18A P4A C12A C13A 34.0(7) . . . . ?
C6A P4A C12A C13A -86.5(6) . . . . ?
C3A P4A C12A C13A 155.4(6) . . . . ?
C17A C12A C13A C14A 2.5(11) . . . . ?
P4A C12A C13A C14A 175.9(6) . . . . ?
C12A C13A C14A C15A -3.1(11) . . . . ?
C13A C14A C15A C16A 2.3(12) . . . . ?
C14A C15A C16A C17A -0.9(13) . . . . ?
C13A C12A C17A C16A -1.0(11) . . . . ?
P4A C12A C17A C16A -174.4(6) . . . . ?
C15A C16A C17A C12A 0.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 927939'
#######################################################################
#
#                 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_shelxl



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H33 O4 P2), Cd Cl4'
_chemical_formula_sum            'C64 H66 Cd Cl4 O8 P4'
_chemical_formula_weight         1341.25

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-42d
_symmetry_space_group_name_Hall  'I -4 2bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   19.110(2)
_cell_length_b                   19.110(2)
_cell_length_c                   17.309(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6321.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3805
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      30.48


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17149
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         30.52
_reflns_number_total             4754
_reflns_number_gt                3880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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)+(0.0187P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.073(19)
_refine_ls_number_reflns         4754
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.000
_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
Cd1 Cd 0.0000 0.0000 0.0000 0.02482(8) Uani 1 4 d S . .
Cl1 Cl 0.10148(3) 0.03051(3) 0.08203(3) 0.03051(13) Uani 1 1 d . . .
P1 P 0.00597(3) 0.11269(2) 0.30157(2) 0.01752(10) Uani 1 1 d . . .
C1 C -0.01682(11) 0.18781(11) 0.52585(11) 0.0220(5) Uani 1 1 d . . .
O1 O -0.03538(11) 0.24634(9) 0.55514(8) 0.0408(5) Uani 1 1 d . . .
H1 H -0.046(3) 0.2500 0.6250 0.104(18) Uiso 1 2 d S . .
O2 O 0.00145(14) 0.13677(8) 0.56215(8) 0.0407(4) Uani 1 1 d . . .
C2 C -0.01989(12) 0.18758(11) 0.43798(10) 0.0237(5) Uani 1 1 d . . .
H2A H 0.0139 0.2222 0.4175 0.028 Uiso 1 1 calc R . .
H2B H -0.0673 0.2018 0.4210 0.028 Uiso 1 1 calc R . .
C3 C -0.00288(14) 0.11539(9) 0.40482(9) 0.0204(4) Uani 1 1 d . . .
H3A H -0.0404 0.0825 0.4203 0.024 Uiso 1 1 calc R . .
H3B H 0.0413 0.0987 0.4283 0.024 Uiso 1 1 calc R . .
C4 C 0.03206(11) 0.02485(10) 0.27781(11) 0.0196(4) Uani 1 1 d . . .
H4A H 0.0543 0.0244 0.2262 0.024 Uiso 1 1 calc R . .
H4B H 0.0669 0.0082 0.3160 0.024 Uiso 1 1 calc R . .
C5 C 0.07158(11) 0.17262(11) 0.26935(11) 0.0207(4) Uani 1 1 d . . .
C6 C 0.14070(13) 0.14979(12) 0.26233(14) 0.0293(5) Uani 1 1 d . . .
H6A H 0.1527 0.1028 0.2744 0.035 Uiso 1 1 calc R . .
C7 C 0.19191(13) 0.19640(13) 0.23747(15) 0.0373(6) Uani 1 1 d . . .
H7A H 0.2393 0.1819 0.2337 0.045 Uiso 1 1 calc R . .
C8 C 0.17291(14) 0.26445(13) 0.21815(13) 0.0340(6) Uani 1 1 d . . .
H8A H 0.2077 0.2959 0.2000 0.041 Uiso 1 1 calc R . .
C9 C 0.10540(14) 0.28697(12) 0.22472(12) 0.0330(6) Uani 1 1 d . . .
H9A H 0.0937 0.3337 0.2112 0.040 Uiso 1 1 calc R . .
C10 C 0.05392(12) 0.24188(11) 0.25109(13) 0.0265(5) Uani 1 1 d . . .
H10A H 0.0071 0.2577 0.2568 0.032 Uiso 1 1 calc R . .
C11 C -0.07486(11) 0.13228(10) 0.25442(13) 0.0227(4) Uani 1 1 d . . .
C12 C -0.07287(14) 0.14943(12) 0.17598(13) 0.0308(5) Uani 1 1 d . . .
H12A H -0.0293 0.1528 0.1498 0.037 Uiso 1 1 calc R . .
C13 C -0.13434(15) 0.16142(14) 0.13696(16) 0.0432(7) Uani 1 1 d . . .
H13A H -0.1333 0.1740 0.0839 0.052 Uiso 1 1 calc R . .
C14 C -0.19758(16) 0.15519(13) 0.17496(18) 0.0456(7) Uani 1 1 d . . .
H14A H -0.2398 0.1638 0.1477 0.055 Uiso 1 1 calc R . .
C15 C -0.20039(14) 0.13669(13) 0.25184(18) 0.0400(6) Uani 1 1 d . . .
H15A H -0.2443 0.1322 0.2770 0.048 Uiso 1 1 calc R . .
C16 C -0.13888(12) 0.12462(13) 0.29241(15) 0.0298(5) Uani 1 1 d . . .
H16A H -0.1403 0.1113 0.3453 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.4731(6) 2 ?
Cd1 Cl1 2.4731(6) . ?
Cd1 Cl1 2.4731(6) 3 ?
Cd1 Cl1 2.4731(6) 4 ?
P1 C11 1.787(2) . ?
P1 C5 1.787(2) . ?
P1 C3 1.7959(16) . ?
P1 C4 1.799(2) . ?
C1 O2 1.212(2) . ?
C1 O1 1.278(2) . ?
C1 C2 1.522(3) . ?
O1 H1 1.227(9) . ?
C2 C3 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4 1.550(4) 2 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.396(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.392(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.365(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.397(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.374(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 109.93(3) 2 . ?
Cl1 Cd1 Cl1 109.245(14) 2 3 ?
Cl1 Cd1 Cl1 109.241(14) . 3 ?
Cl1 Cd1 Cl1 109.239(14) 2 4 ?
Cl1 Cd1 Cl1 109.244(14) . 4 ?
Cl1 Cd1 Cl1 109.93(3) 3 4 ?
C11 P1 C5 109.25(10) . . ?
C11 P1 C3 111.54(12) . . ?
C5 P1 C3 110.99(10) . . ?
C11 P1 C4 109.31(10) . . ?
C5 P1 C4 109.40(10) . . ?
C3 P1 C4 106.29(9) . . ?
O2 C1 O1 125.36(18) . . ?
O2 C1 C2 121.79(18) . . ?
O1 C1 C2 112.84(18) . . ?
C1 O1 H1 119.0(6) . . ?
C1 C2 C3 111.69(16) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 P1 114.80(13) . . ?
C2 C3 H3A 108.6 . . ?
P1 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
P1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C4 P1 110.65(18) 2 . ?
C4 C4 H4A 109.5 2 . ?
P1 C4 H4A 109.5 . . ?
C4 C4 H4B 109.5 2 . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C10 120.2(2) . . ?
C6 C5 P1 119.38(17) . . ?
C10 C5 P1 120.42(17) . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C5 119.4(2) . . ?
C9 C10 H10A 120.3 . . ?
C5 C10 H10A 120.3 . . ?
C16 C11 C12 120.4(2) . . ?
C16 C11 P1 121.35(17) . . ?
C12 C11 P1 118.00(18) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C11 119.1(2) . . ?
C15 C16 H16A 120.5 . . ?
C11 C16 H16A 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 4.2(3) . . . . ?
O1 C1 C2 C3 -175.6(2) . . . . ?
C1 C2 C3 P1 -172.27(16) . . . . ?
C11 P1 C3 C2 -65.1(2) . . . . ?
C5 P1 C3 C2 57.0(2) . . . . ?
C4 P1 C3 C2 175.82(17) . . . . ?
C11 P1 C4 C4 -40.49(10) . . . 2 ?
C5 P1 C4 C4 -160.08(8) . . . 2 ?
C3 P1 C4 C4 80.02(12) . . . 2 ?
C11 P1 C5 C6 -145.98(18) . . . . ?
C3 P1 C5 C6 90.62(19) . . . . ?
C4 P1 C5 C6 -26.3(2) . . . . ?
C11 P1 C5 C10 33.9(2) . . . . ?
C3 P1 C5 C10 -89.51(19) . . . . ?
C4 P1 C5 C10 153.52(17) . . . . ?
C10 C5 C6 C7 0.3(3) . . . . ?
P1 C5 C6 C7 -179.82(18) . . . . ?
C5 C6 C7 C8 -1.6(4) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
P1 C5 C10 C9 -178.68(16) . . . . ?
C5 P1 C11 C16 -144.58(18) . . . . ?
C3 P1 C11 C16 -21.5(2) . . . . ?
C4 P1 C11 C16 95.7(2) . . . . ?
C5 P1 C11 C12 41.2(2) . . . . ?
C3 P1 C11 C12 164.25(16) . . . . ?
C4 P1 C11 C12 -78.50(18) . . . . ?
C16 C11 C12 C13 2.5(3) . . . . ?
P1 C11 C12 C13 176.81(19) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C12 C11 C16 C15 -2.2(3) . . . . ?
P1 C11 C16 C15 -176.35(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 927940'
#######################################################################
#
#                 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_shelxl


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 Cl2 O3 P Zn'
_chemical_formula_sum            'C22 H23 Cl2 O3 P Zn'
_chemical_formula_weight         502.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14

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

_cell_length_a                   9.565(1)
_cell_length_b                   9.761(1)
_cell_length_c                   23.907(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.139(2)
_cell_angle_gamma                90.00
_cell_volume                     2231.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1267
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Smart ApexII CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23627
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4872
_reflns_number_gt                4302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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)+(0.0385P)²+0.7773P] 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         4872
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Zn1 Zn 0.44488(2) 0.52893(2) 0.220078(8) 0.03589(7) Uani 1 1 d . . .
Cl1 Cl 0.48568(5) 0.73303(5) 0.26025(2) 0.04995(13) Uani 1 1 d . . .
O1 O 0.23792(14) 0.49946(13) 0.22110(6) 0.0464(3) Uani 1 1 d . . .
H1A H 0.1996 0.5693 0.2321 0.070 Uiso 1 1 d R . .
H1B H 0.2085 0.4295 0.2323 0.070 Uiso 1 1 d R . .
C1 C 0.49474(18) 0.26775(17) 0.26896(7) 0.0337(3) Uani 1 1 d . . .
Cl2 Cl 0.50921(6) 0.51836(5) 0.13039(2) 0.05102(13) Uani 1 1 d . . .
O2 O 0.53970(13) 0.38989(12) 0.26579(5) 0.0416(3) Uani 1 1 d . . .
C2 C 0.57652(19) 0.16982(17) 0.30727(7) 0.0384(4) Uani 1 1 d . . .
H2 H 0.5104 0.1190 0.3302 0.046 Uiso 1 1 calc R . .
O3 O 0.39190(15) 0.22307(14) 0.24343(6) 0.0514(3) Uani 1 1 d . . .
C5 C 0.6561(2) 0.0688(2) 0.27137(9) 0.0532(5) Uani 1 1 d . . .
H53 H 0.5916 0.0209 0.2471 0.080 Uiso 1 1 calc R . .
H51 H 0.7045 0.0042 0.2951 0.080 Uiso 1 1 calc R . .
H52 H 0.7225 0.1175 0.2493 0.080 Uiso 1 1 calc R . .
C4 C 0.6794(2) 0.2463(2) 0.34592(8) 0.0428(4) Uani 1 1 d . . .
H42 H 0.7300 0.3118 0.3235 0.051 Uiso 1 1 calc R . .
H41 H 0.7470 0.1806 0.3604 0.051 Uiso 1 1 calc R . .
P4 P 0.60677(5) 0.33709(4) 0.404593(18) 0.03377(10) Uani 1 1 d . . .
C6 C 0.42958(18) 0.39167(17) 0.39161(7) 0.0352(4) Uani 1 1 d . . .
C7 C 0.3982(2) 0.52872(18) 0.38243(8) 0.0420(4) Uani 1 1 d . . .
H7 H 0.4687 0.5942 0.3849 0.050 Uiso 1 1 calc R . .
C8 C 0.2626(2) 0.5685(2) 0.36957(9) 0.0530(5) Uani 1 1 d . . .
H8 H 0.2422 0.6605 0.3635 0.064 Uiso 1 1 calc R . .
C9 C 0.1580(2) 0.4720(3) 0.36577(9) 0.0558(5) Uani 1 1 d . . .
H9 H 0.0670 0.4989 0.3569 0.067 Uiso 1 1 calc R . .
C10 C 0.1876(2) 0.3359(2) 0.37503(9) 0.0554(5) Uani 1 1 d . . .
H10 H 0.1166 0.2711 0.3725 0.066 Uiso 1 1 calc R . .
C11 C 0.3225(2) 0.2954(2) 0.38809(8) 0.0468(4) Uani 1 1 d . . .
H11 H 0.3419 0.2033 0.3946 0.056 Uiso 1 1 calc R . .
C12 C 0.6134(2) 0.22910(18) 0.46562(7) 0.0402(4) Uani 1 1 d . . .
C13 C 0.7342(2) 0.1525(2) 0.47647(9) 0.0539(5) Uani 1 1 d . . .
H13 H 0.8044 0.1486 0.4502 0.065 Uiso 1 1 calc R . .
C14 C 0.7490(3) 0.0825(3) 0.52646(11) 0.0676(7) Uani 1 1 d . . .
H14 H 0.8299 0.0325 0.5340 0.081 Uiso 1 1 calc R . .
C15 C 0.6446(3) 0.0866(2) 0.56504(10) 0.0680(7) Uani 1 1 d . . .
H15 H 0.6561 0.0407 0.5989 0.082 Uiso 1 1 calc R . .
C16 C 0.5237(3) 0.1579(2) 0.55396(10) 0.0639(6) Uani 1 1 d . . .
H16 H 0.4521 0.1574 0.5797 0.077 Uiso 1 1 calc R . .
C17 C 0.5079(2) 0.2306(2) 0.50443(8) 0.0513(5) Uani 1 1 d . . .
H17 H 0.4266 0.2804 0.4973 0.062 Uiso 1 1 calc R . .
C18 C 0.71722(18) 0.48322(18) 0.41748(7) 0.0361(4) Uani 1 1 d . . .
C19 C 0.7795(2) 0.5067(2) 0.46955(8) 0.0425(4) Uani 1 1 d . . .
H19 H 0.7637 0.4472 0.4991 0.051 Uiso 1 1 calc R . .
C20 C 0.8656(2) 0.6198(2) 0.47692(9) 0.0527(5) Uani 1 1 d . . .
H20 H 0.9089 0.6354 0.5115 0.063 Uiso 1 1 calc R . .
C21 C 0.8873(2) 0.7089(2) 0.43365(10) 0.0585(6) Uani 1 1 d . . .
H21 H 0.9448 0.7848 0.4391 0.070 Uiso 1 1 calc R . .
C22 C 0.8241(2) 0.6864(2) 0.38189(10) 0.0568(5) Uani 1 1 d . . .
H22 H 0.8383 0.7477 0.3528 0.068 Uiso 1 1 calc R . .
C23 C 0.7402(2) 0.5735(2) 0.37353(8) 0.0457(4) Uani 1 1 d . . .
H23 H 0.6990 0.5574 0.3386 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9543(12) . ?
Zn1 O1 2.0010(13) . ?
Zn1 Cl1 2.2425(5) . ?
Zn1 Cl2 2.2449(6) . ?
O1 H1A 0.8200 . ?
O1 H1B 0.7875 . ?
C1 O3 1.227(2) . ?
C1 O2 1.270(2) . ?
C1 C2 1.528(2) . ?
C2 C5 1.522(3) . ?
C2 C4 1.531(3) . ?
C2 H2 0.9800 . ?
C5 H53 0.9600 . ?
C5 H51 0.9600 . ?
C5 H52 0.9600 . ?
C4 P4 1.8094(18) . ?
C4 H42 0.9700 . ?
C4 H41 0.9700 . ?
P4 C6 1.7976(17) . ?
P4 C18 1.7979(18) . ?
P4 C12 1.8000(18) . ?
C6 C7 1.388(2) . ?
C6 C11 1.392(3) . ?
C7 C8 1.382(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.384(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C18 C23 1.392(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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
O2 Zn1 O1 109.97(5) . . ?
O2 Zn1 Cl1 107.61(4) . . ?
O1 Zn1 Cl1 106.64(4) . . ?
O2 Zn1 Cl2 111.67(4) . . ?
O1 Zn1 Cl2 107.16(5) . . ?
Cl1 Zn1 Cl2 113.66(2) . . ?
Zn1 O1 H1A 109.5 . . ?
Zn1 O1 H1B 119.3 . . ?
H1A O1 H1B 116.5 . . ?
O3 C1 O2 124.94(16) . . ?
O3 C1 C2 118.12(15) . . ?
O2 C1 C2 116.93(15) . . ?
C1 O2 Zn1 122.09(11) . . ?
C5 C2 C1 108.86(15) . . ?
C5 C2 C4 109.49(15) . . ?
C1 C2 C4 111.83(14) . . ?
C5 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
C4 C2 H2 108.9 . . ?
C2 C5 H53 109.5 . . ?
C2 C5 H51 109.5 . . ?
H53 C5 H51 109.5 . . ?
C2 C5 H52 109.5 . . ?
H53 C5 H52 109.5 . . ?
H51 C5 H52 109.5 . . ?
C2 C4 P4 117.05(13) . . ?
C2 C4 H42 108.0 . . ?
P4 C4 H42 108.0 . . ?
C2 C4 H41 108.0 . . ?
P4 C4 H41 108.0 . . ?
H42 C4 H41 107.3 . . ?
C6 P4 C18 110.07(8) . . ?
C6 P4 C12 109.34(9) . . ?
C18 P4 C12 108.34(8) . . ?
C6 P4 C4 112.73(8) . . ?
C18 P4 C4 106.74(9) . . ?
C12 P4 C4 109.49(9) . . ?
C7 C6 C11 119.00(17) . . ?
C7 C6 P4 120.89(14) . . ?
C11 C6 P4 120.05(14) . . ?
C8 C7 C6 120.33(19) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 120.25(19) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C17 C12 C13 119.51(18) . . ?
C17 C12 P4 121.53(15) . . ?
C13 C12 P4 118.65(15) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.9(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C23 120.05(17) . . ?
C19 C18 P4 121.66(14) . . ?
C23 C18 P4 118.29(14) . . ?
C20 C19 C18 119.26(18) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 120.52(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 119.87(19) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 O2 Zn1 1.9(3) . . . . ?
C2 C1 O2 Zn1 -178.58(11) . . . . ?
O1 Zn1 O2 C1 34.86(15) . . . . ?
Cl1 Zn1 O2 C1 150.65(13) . . . . ?
Cl2 Zn1 O2 C1 -83.97(13) . . . . ?
O3 C1 C2 C5 72.0(2) . . . . ?
O2 C1 C2 C5 -107.56(19) . . . . ?
O3 C1 C2 C4 -166.90(17) . . . . ?
O2 C1 C2 C4 13.6(2) . . . . ?
C5 C2 C4 P4 -164.01(14) . . . . ?
C1 C2 C4 P4 75.23(18) . . . . ?
C2 C4 P4 C6 -27.60(17) . . . . ?
C2 C4 P4 C18 -148.58(14) . . . . ?
C2 C4 P4 C12 94.35(15) . . . . ?
C18 P4 C6 C7 11.68(17) . . . . ?
C12 P4 C6 C7 130.59(15) . . . . ?
C4 P4 C6 C7 -107.37(16) . . . . ?
C18 P4 C6 C11 -171.30(14) . . . . ?
C12 P4 C6 C11 -52.39(17) . . . . ?
C4 P4 C6 C11 69.65(17) . . . . ?
C11 C6 C7 C8 -0.5(3) . . . . ?
P4 C6 C7 C8 176.56(16) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C6 -0.4(3) . . . . ?
C7 C6 C11 C10 0.7(3) . . . . ?
P4 C6 C11 C10 -176.34(15) . . . . ?
C6 P4 C12 C17 -19.61(18) . . . . ?
C18 P4 C12 C17 100.36(17) . . . . ?
C4 P4 C12 C17 -143.58(16) . . . . ?
C6 P4 C12 C13 166.72(15) . . . . ?
C18 P4 C12 C13 -73.30(17) . . . . ?
C4 P4 C12 C13 42.76(18) . . . . ?
C17 C12 C13 C14 -1.9(3) . . . . ?
P4 C12 C13 C14 171.86(18) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C14 C15 C16 C17 -2.3(4) . . . . ?
C13 C12 C17 C16 0.9(3) . . . . ?
P4 C12 C17 C16 -172.75(16) . . . . ?
C15 C16 C17 C12 1.3(3) . . . . ?
C6 P4 C18 C19 112.98(16) . . . . ?
C12 P4 C18 C19 -6.53(18) . . . . ?
C4 P4 C18 C19 -124.37(16) . . . . ?
C6 P4 C18 C23 -67.40(17) . . . . ?
C12 P4 C18 C23 173.09(15) . . . . ?
C4 P4 C18 C23 55.26(17) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
P4 C18 C19 C20 178.95(15) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C18 1.1(3) . . . . ?
C19 C18 C23 C22 -0.4(3) . . . . ?
P4 C18 C23 C22 179.95(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 927941'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H42 Cl4 Hg2 O4 P2'
_chemical_formula_sum            'C44 H42 Cl4 Hg2 O4 P2'
_chemical_formula_weight         1239.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.8220(10)
_cell_length_b                   9.8940(10)
_cell_length_c                   12.3030(10)
_cell_angle_alpha                76.6790(10)
_cell_angle_beta                 80.8710(10)
_cell_angle_gamma                76.2460(10)
_cell_volume                     1123.22(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9503
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.96


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    7.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1615
_exptl_absorpt_correction_T_max  0.2073
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14585
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4643
_reflns_number_gt                4310
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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.
The molecule is in a special position in the inversion center. 
The methyl group is disordered over two positions with the occupancy 0.74:0.26.
The disordered fragment was refined using the usual geometrical and ADP
constraints for the disordered groups:
SADI 0.005 c2a c4a c2b c4b
SADI 0.005 c2a c1 c2b c1
EADP c2a c2b
;

_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)+(0.0243P)²+0.6130P] 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         4643
_refine_ls_number_parameters     268
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Hg1 Hg 0.341781(12) 0.643054(12) 0.938574(10) 0.05239(5) Uani 1 1 d . . .
Cl1 Cl 0.36081(10) 0.63731(9) 0.74535(7) 0.0638(2) Uani 1 1 d . . .
Cl2 Cl 0.16762(11) 0.72021(12) 1.07912(8) 0.0762(3) Uani 1 1 d . . .
O1 O 0.4368(2) 0.3780(2) 1.0080(2) 0.0620(6) Uani 1 1 d . . .
O2 O 0.4901(3) 0.1525(2) 1.0876(2) 0.0631(6) Uani 1 1 d . B .
C1 C 0.4088(3) 0.2556(3) 1.0404(2) 0.0438(6) Uani 1 1 d D . .
C3 C 0.2332(4) 0.0954(4) 1.0761(2) 0.0582(8) Uani 1 1 d . . .
H3A1 H 0.3178 0.0268 1.0584 0.070 Uiso 1 1 calc R A 1
H3A2 H 0.1575 0.0794 1.0420 0.070 Uiso 1 1 calc R A 1
C2A C 0.2584(4) 0.2488(6) 1.0233(3) 0.0423(12) Uani 0.744(8) 1 d PD B 1
H2A H 0.1886 0.3190 1.0588 0.051 Uiso 0.744(8) 1 calc PR B 1
C4A C 0.2470(6) 0.2787(6) 0.8981(4) 0.0707(17) Uani 0.744(8) 1 d PD B 1
H4A1 H 0.2646 0.3715 0.8647 0.106 Uiso 0.744(8) 1 calc PR B 1
H4A2 H 0.1540 0.2746 0.8861 0.106 Uiso 0.744(8) 1 calc PR B 1
H4A3 H 0.3152 0.2089 0.8644 0.106 Uiso 0.744(8) 1 calc PR B 1
C2B C 0.2904(10) 0.2148(13) 0.9939(13) 0.0423(12) Uani 0.256(8) 1 d PD B 2
H2B H 0.3240 0.1882 0.9209 0.051 Uiso 0.256(8) 1 calc PR B 2
C4B C 0.1658(12) 0.3400(13) 0.9834(13) 0.066(5) Uani 0.256(8) 1 d PD B 2
H4B1 H 0.1448 0.3754 1.0519 0.098 Uiso 0.256(8) 1 calc PR B 2
H4B2 H 0.0853 0.3101 0.9695 0.098 Uiso 0.256(8) 1 calc PR B 2
H4B3 H 0.1887 0.4138 0.9221 0.098 Uiso 0.256(8) 1 calc PR B 2
P4 P 0.18882(7) 0.06529(7) 1.22731(6) 0.03906(15) Uani 1 1 d . B .
C5 C 0.0306(3) -0.0048(3) 1.2617(2) 0.0405(6) Uani 1 1 d . . .
C6 C -0.0759(3) 0.0434(3) 1.1908(3) 0.0567(8) Uani 1 1 d . B .
H6A H -0.0632 0.1075 1.1236 0.068 Uiso 1 1 calc R . .
C7 C -0.2006(4) -0.0048(4) 1.2210(4) 0.0664(9) Uani 1 1 d . . .
H7A H -0.2728 0.0286 1.1748 0.080 Uiso 1 1 calc R B .
C8 C -0.2177(4) -0.1018(4) 1.3192(4) 0.0693(10) Uani 1 1 d . B .
H8A H -0.3013 -0.1345 1.3387 0.083 Uiso 1 1 calc R . .
C9 C -0.1131(4) -0.1509(4) 1.3885(3) 0.0644(9) Uani 1 1 d . . .
H9A H -0.1259 -0.2170 1.4546 0.077 Uiso 1 1 calc R B .
C10 C 0.0116(3) -0.1027(3) 1.3610(3) 0.0512(7) Uani 1 1 d . B .
H10A H 0.0823 -0.1356 1.4087 0.061 Uiso 1 1 calc R . .
C11 C 0.3212(3) -0.0651(3) 1.3015(2) 0.0431(6) Uani 1 1 d . . .
C12 C 0.3865(4) -0.1860(3) 1.2602(3) 0.0619(9) Uani 1 1 d . B .
H12A H 0.3749 -0.1932 1.1884 0.074 Uiso 1 1 calc R . .
C13 C 0.4705(4) -0.2975(4) 1.3285(5) 0.0830(14) Uani 1 1 d . . .
H13A H 0.5152 -0.3794 1.3018 0.100 Uiso 1 1 calc R B .
C14 C 0.4871(4) -0.2864(4) 1.4339(5) 0.0839(13) Uani 1 1 d . B .
H14A H 0.5419 -0.3618 1.4789 0.101 Uiso 1 1 calc R . .
C15 C 0.4254(4) -0.1681(5) 1.4740(4) 0.0756(11) Uani 1 1 d . . .
H15A H 0.4391 -0.1611 1.5454 0.091 Uiso 1 1 calc R B .
C16 C 0.3420(4) -0.0578(4) 1.4086(3) 0.0568(8) Uani 1 1 d . B .
H16A H 0.2987 0.0234 1.4367 0.068 Uiso 1 1 calc R . .
C17 C 0.1558(3) 0.2276(3) 1.2792(2) 0.0441(6) Uani 1 1 d . . .
C18 C 0.0181(4) 0.2988(4) 1.3029(3) 0.0589(8) Uani 1 1 d . B .
H18A H -0.0572 0.2603 1.2967 0.071 Uiso 1 1 calc R . .
C19 C -0.0058(5) 0.4285(4) 1.3360(4) 0.0764(11) Uani 1 1 d . . .
H19A H -0.0977 0.4772 1.3516 0.092 Uiso 1 1 calc R B .
C20 C 0.1047(5) 0.4846(4) 1.3457(4) 0.0761(11) Uani 1 1 d . B .
H20A H 0.0873 0.5714 1.3679 0.091 Uiso 1 1 calc R . .
C21 C 0.2416(4) 0.4144(4) 1.3231(3) 0.0645(9) Uani 1 1 d . . .
H21A H 0.3161 0.4535 1.3304 0.077 Uiso 1 1 calc R B .
C22 C 0.2684(3) 0.2855(3) 1.2894(3) 0.0504(7) Uani 1 1 d . B .
H22A H 0.3607 0.2379 1.2736 0.060 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
The molecule is in a special position in the inversion center. 
The methyl group is disordered over two positions with the occupancy 0.75:0.25.
The following ADP and geometrical constraints were applied for disordered
group:
SADI 0.005 c2a c4a c2b c4b
SADI 0.005 c2a c1 c2b c1
EADP c2a c2b
;

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
Hg1 O1 2.319(2) 2_667 ?
Hg1 Cl2 2.3553(10) . ?
Hg1 Cl1 2.3676(9) . ?
Hg1 O1 2.557(2) . ?
O1 C1 1.266(3) . ?
O1 Hg1 2.319(2) 2_667 ?
O2 C1 1.226(4) . ?
C1 C2B 1.544(6) . ?
C1 C2A 1.544(4) . ?
C3 C2B 1.523(16) . ?
C3 C2A 1.569(6) . ?
C3 P4 1.814(3) . ?
C3 H3A1 0.9700 . ?
C3 H3A2 0.9700 . ?
C2A C4A 1.517(6) . ?
C2A H2A 0.9800 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C2B C4B 1.518(7) . ?
C2B H2B 0.9800 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
P4 C11 1.795(3) . ?
P4 C5 1.801(3) . ?
P4 C17 1.804(3) . ?
C5 C10 1.391(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.374(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.383(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(4) . ?
C11 C16 1.385(4) . ?
C12 C13 1.401(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.365(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.347(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.375(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.388(4) . ?
C17 C22 1.394(4) . ?
C18 C19 1.390(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.363(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.376(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?

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 Hg1 Cl2 109.38(7) 2_667 . ?
O1 Hg1 Cl1 109.99(7) 2_667 . ?
Cl2 Hg1 Cl1 138.26(3) . . ?
O1 Hg1 O1 73.45(8) 2_667 . ?
Cl2 Hg1 O1 106.95(7) . . ?
Cl1 Hg1 O1 97.01(6) . . ?
C1 O1 Hg1 105.64(18) . 2_667 ?
C1 O1 Hg1 146.7(2) . . ?
Hg1 O1 Hg1 106.55(8) 2_667 . ?
O2 C1 O1 123.3(3) . . ?
O2 C1 C2B 113.2(5) . . ?
O1 C1 C2B 121.3(6) . . ?
O2 C1 C2A 122.3(3) . . ?
O1 C1 C2A 114.2(3) . . ?
C2B C1 C2A 20.9(5) . . ?
C2B C3 C2A 20.8(5) . . ?
C2B C3 P4 131.4(5) . . ?
C2A C3 P4 113.4(3) . . ?
C2B C3 H3A1 91.0 . . ?
C2A C3 H3A1 108.9 . . ?
P4 C3 H3A1 108.9 . . ?
C2B C3 H3A2 106.0 . . ?
C2A C3 H3A2 108.9 . . ?
P4 C3 H3A2 108.9 . . ?
H3A1 C3 H3A2 107.7 . . ?
C4A C2A C1 108.4(3) . . ?
C4A C2A C3 108.8(4) . . ?
C1 C2A C3 109.0(3) . . ?
C4A C2A H2A 110.2 . . ?
C1 C2A H2A 110.2 . . ?
C3 C2A H2A 110.2 . . ?
C4B C2B C3 104.8(9) . . ?
C4B C2B C1 108.8(7) . . ?
C3 C2B C1 111.4(9) . . ?
C4B C2B H2B 110.5 . . ?
C3 C2B H2B 110.5 . . ?
C1 C2B H2B 110.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C11 P4 C5 105.90(13) . . ?
C11 P4 C17 109.54(13) . . ?
C5 P4 C17 108.00(13) . . ?
C11 P4 C3 112.80(16) . . ?
C5 P4 C3 108.55(14) . . ?
C17 P4 C3 111.78(14) . . ?
C10 C5 C6 119.7(3) . . ?
C10 C5 P4 120.3(2) . . ?
C6 C5 P4 119.9(2) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C5 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C5 C10 H10A 120.2 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 P4 119.9(3) . . ?
C16 C11 P4 120.4(2) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
C18 C17 C22 120.2(3) . . ?
C18 C17 P4 119.8(2) . . ?
C22 C17 P4 119.9(2) . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 H22A 120.3 . . ?
C17 C22 H22A 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Hg1 O1 C1 164.7(5) 2_667 . . . ?
Cl2 Hg1 O1 C1 58.9(4) . . . . ?
Cl1 Hg1 O1 C1 -86.5(4) . . . . ?
O1 Hg1 O1 Hg1 0.0 2_667 . . 2_667 ?
Cl2 Hg1 O1 Hg1 -105.74(9) . . . 2_667 ?
Cl1 Hg1 O1 Hg1 108.84(9) . . . 2_667 ?
Hg1 O1 C1 O2 -1.3(4) 2_667 . . . ?
Hg1 O1 C1 O2 -166.1(3) . . . . ?
Hg1 O1 C1 C2B -163.4(7) 2_667 . . . ?
Hg1 O1 C1 C2B 31.8(8) . . . . ?
Hg1 O1 C1 C2A 174.3(2) 2_667 . . . ?
Hg1 O1 C1 C2A 9.6(6) . . . . ?
O2 C1 C2A C4A -117.7(4) . . . . ?
O1 C1 C2A C4A 66.6(5) . . . . ?
C2B C1 C2A C4A -48.2(18) . . . . ?
O2 C1 C2A C3 0.6(5) . . . . ?
O1 C1 C2A C3 -175.2(3) . . . . ?
C2B C1 C2A C3 70(2) . . . . ?
C2B C3 C2A C4A 44.9(8) . . . . ?
P4 C3 C2A C4A -161.7(3) . . . . ?
C2B C3 C2A C1 -73.1(9) . . . . ?
P4 C3 C2A C1 80.3(4) . . . . ?
C2A C3 C2B C4B -41.1(8) . . . . ?
P4 C3 C2B C4B -74.4(9) . . . . ?
C2A C3 C2B C1 76.4(10) . . . . ?
P4 C3 C2B C1 43.1(10) . . . . ?
O2 C1 C2B C4B 156.1(9) . . . . ?
O1 C1 C2B C4B -40.1(14) . . . . ?
C2A C1 C2B C4B 35.6(12) . . . . ?
O2 C1 C2B C3 41.0(10) . . . . ?
O1 C1 C2B C3 -155.2(5) . . . . ?
C2A C1 C2B C3 -80(2) . . . . ?
C2B C3 P4 C11 -102.3(6) . . . . ?
C2A C3 P4 C11 -114.5(3) . . . . ?
C2B C3 P4 C5 140.7(6) . . . . ?
C2A C3 P4 C5 128.4(3) . . . . ?
C2B C3 P4 C17 21.7(6) . . . . ?
C2A C3 P4 C17 9.4(3) . . . . ?
C11 P4 C5 C10 24.7(3) . . . . ?
C17 P4 C5 C10 -92.6(3) . . . . ?
C3 P4 C5 C10 146.1(3) . . . . ?
C11 P4 C5 C6 -157.9(2) . . . . ?
C17 P4 C5 C6 84.9(3) . . . . ?
C3 P4 C5 C6 -36.5(3) . . . . ?
C10 C5 C6 C7 1.2(5) . . . . ?
P4 C5 C6 C7 -176.3(3) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C5 -0.6(5) . . . . ?
C6 C5 C10 C9 -0.2(5) . . . . ?
P4 C5 C10 C9 177.2(2) . . . . ?
C5 P4 C11 C12 78.2(3) . . . . ?
C17 P4 C11 C12 -165.6(2) . . . . ?
C3 P4 C11 C12 -40.4(3) . . . . ?
C5 P4 C11 C16 -91.1(3) . . . . ?
C17 P4 C11 C16 25.1(3) . . . . ?
C3 P4 C11 C16 150.3(2) . . . . ?
C16 C11 C12 C13 0.6(5) . . . . ?
P4 C11 C12 C13 -168.9(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
P4 C11 C16 C15 169.1(3) . . . . ?
C11 P4 C17 C18 -134.5(3) . . . . ?
C5 P4 C17 C18 -19.6(3) . . . . ?
C3 P4 C17 C18 99.7(3) . . . . ?
C11 P4 C17 C22 49.2(3) . . . . ?
C5 P4 C17 C22 164.1(2) . . . . ?
C3 P4 C17 C22 -76.6(3) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
P4 C17 C18 C19 -175.9(3) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C18 C17 C22 C21 0.0(5) . . . . ?
P4 C17 C22 C21 176.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 927942'
#######################################################################
#
#                 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_shelxl


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H42 Cl2 O4 P2 Zn, 2(H2 O)'
_chemical_formula_sum            'C44 H46 Cl2 O6 P2 Zn'
_chemical_formula_weight         869.02

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ad

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

_cell_length_a                   18.129(3)
_cell_length_b                   12.883(2)
_cell_length_c                   18.871(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.154(2)
_cell_angle_gamma                90.00
_cell_volume                     4362.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      1.41
_cell_measurement_theta_max      27.42

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker SmartApex2'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62162
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_sigmaI/netI    0.1921
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.19
_reflns_number_total             19177
_reflns_number_gt                7991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'


_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. 
The crystal 9 is a thin plate with the ratio of reflections greater than 
I > 2sigma(I) only 42% due to disorder. The asymmetric part of the unit cell 
contains two independent molecules of the complex and disordered water molecules, 
one with full occupancy and 6 sites half-populated. Thus, it appeared impossible 
to locate hydrogen atoms from the difference Fourier map, their positions were 
calculated using XHYDEX program incorporated into WinGX package [67] and refined 
as riding atoms using AFIX 3 constrain. All water molecules are at the <hydrogen-bond>
distance with the oxygen atoms of the complex, the neighboring water molecules, 
or chlorine atoms. Room-temperature data and disorder of solvate water molecules 
did not allow locating hydrogen atoms more reliably.
The following constraints were used to improve Hirshfeld test:
ISOR 0.001  o5w o6w o7w
DELU 0.01 c9a c10a
;

_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)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.144(13)
_refine_ls_number_reflns         19177
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_restrained_S_all      0.829
_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 0.74717(4) 0.53173(6) 0.24194(4) 0.0407(2) Uani 1 1 d . . .
Cl1A Cl 0.70516(11) 0.68291(17) 0.19299(11) 0.0592(6) Uani 1 1 d . . .
Cl2A Cl 0.78286(11) 0.5354(2) 0.36234(9) 0.0658(6) Uani 1 1 d . . .
O1 O 0.8415(2) 0.4997(4) 0.2072(2) 0.0484(14) Uani 1 1 d . . .
O2 O 0.7912(3) 0.4430(5) 0.1003(3) 0.0680(18) Uani 1 1 d . . .
O1A O 0.6625(3) 0.4369(4) 0.2240(3) 0.0596(16) Uani 1 1 d . . .
O2A O 0.7293(3) 0.2921(4) 0.2198(3) 0.0654(15) Uani 1 1 d . . .
C1 C 0.8438(4) 0.4573(6) 0.1468(4) 0.045(2) Uani 1 1 d . . .
C2 C 0.9230(4) 0.4226(6) 0.1365(3) 0.046(2) Uani 1 1 d . . .
H2A H 0.9576 0.4768 0.1550 0.056 Uiso 1 1 calc R . .
H2B H 0.9354 0.3610 0.1653 0.056 Uiso 1 1 calc R . .
C3 C 0.9348(4) 0.3989(6) 0.0599(3) 0.0375(18) Uani 1 1 d . . .
H3A H 0.8955 0.3504 0.0403 0.045 Uiso 1 1 calc R . .
P4 P 1.02201(10) 0.33177(15) 0.06259(9) 0.0352(5) Uani 1 1 d . . .
C5 C 0.9270(4) 0.4915(6) 0.0142(4) 0.055(2) Uani 1 1 d . . .
H5A H 0.8762 0.5147 0.0082 0.082 Uiso 1 1 calc R . .
H5B H 0.9410 0.4749 -0.0317 0.082 Uiso 1 1 calc R . .
H5C H 0.9588 0.5455 0.0362 0.082 Uiso 1 1 calc R . .
C6 C 1.0225(4) 0.2126(6) 0.1121(3) 0.043(2) Uani 1 1 d . . .
C7 C 1.0896(6) 0.1664(7) 0.1396(4) 0.070(3) Uani 1 1 d . . .
H7A H 1.1345 0.1990 0.1351 0.084 Uiso 1 1 calc R . .
C8 C 1.0893(7) 0.0706(8) 0.1742(4) 0.084(4) Uani 1 1 d . . .
H8A H 1.1341 0.0406 0.1942 0.101 Uiso 1 1 calc R . .
C9 C 1.0228(9) 0.0200(9) 0.1789(5) 0.101(4) Uani 1 1 d . . .
H9A H 1.0233 -0.0445 0.2011 0.122 Uiso 1 1 calc R . .
C10 C 0.9550(8) 0.0655(8) 0.1506(5) 0.100(4) Uani 1 1 d . . .
H10A H 0.9101 0.0324 0.1539 0.120 Uiso 1 1 calc R . .
C11 C 0.9566(5) 0.1604(8) 0.1177(4) 0.065(3) Uani 1 1 d . . .
H11D H 0.9118 0.1909 0.0984 0.078 Uiso 1 1 calc R . .
C12 C 1.0928(4) 0.4163(6) 0.1038(4) 0.042(2) Uani 1 1 d . . .
C13 C 1.1147(4) 0.4174(7) 0.1761(4) 0.057(2) Uani 1 1 d . . .
H13C H 1.0969 0.3675 0.2050 0.068 Uiso 1 1 calc R . .
C14 C 1.1647(5) 0.4947(8) 0.2068(5) 0.073(3) Uani 1 1 d . . .
H14A H 1.1824 0.4929 0.2556 0.087 Uiso 1 1 calc R . .
C15 C 1.1862(5) 0.5696(10) 0.1663(6) 0.092(4) Uani 1 1 d . . .
H15 H 1.2165 0.6222 0.1880 0.111 Uiso 1 1 calc R . .
C16 C 1.1662(5) 0.5726(7) 0.0951(6) 0.079(3) Uani 1 1 d . . .
H16D H 1.1839 0.6245 0.0677 0.095 Uiso 1 1 calc R . .
C17 C 1.1185(4) 0.4968(7) 0.0633(4) 0.057(2) Uani 1 1 d . . .
H17D H 1.1031 0.4991 0.0142 0.069 Uiso 1 1 calc R . .
C18 C 1.0397(4) 0.2985(6) -0.0260(4) 0.041(2) Uani 1 1 d . . .
C19 C 1.1113(4) 0.2791(6) -0.0380(4) 0.050(2) Uani 1 1 d . . .
H19A H 1.1512 0.2884 -0.0019 0.060 Uiso 1 1 calc R . .
C20 C 1.1227(6) 0.2451(8) -0.1056(6) 0.083(3) Uani 1 1 d . . .
H20A H 1.1709 0.2338 -0.1155 0.100 Uiso 1 1 calc R . .
C21 C 1.0630(8) 0.2283(8) -0.1577(5) 0.091(4) Uani 1 1 d . . .
H21A H 1.0714 0.2060 -0.2027 0.109 Uiso 1 1 calc R . .
C22 C 0.9959(7) 0.2424(8) -0.1458(5) 0.079(3) Uani 1 1 d . . .
H22D H 0.9562 0.2275 -0.1812 0.094 Uiso 1 1 calc R . .
C23 C 0.9827(5) 0.2805(7) -0.0791(5) 0.065(3) Uani 1 1 d . . .
H23C H 0.9340 0.2935 -0.0712 0.079 Uiso 1 1 calc R . .
C1A C 0.6693(5) 0.3412(7) 0.2115(3) 0.052(2) Uani 1 1 d . . .
C2A C 0.5987(4) 0.2853(6) 0.1820(4) 0.054(2) Uani 1 1 d . . .
H2AA H 0.5559 0.3280 0.1876 0.065 Uiso 1 1 calc R . .
H2AB H 0.5949 0.2209 0.2079 0.065 Uiso 1 1 calc R . .
C3A C 0.6002(4) 0.2616(6) 0.1001(3) 0.0439(18) Uani 1 1 d . . .
H3AA H 0.6469 0.2258 0.0954 0.053 Uiso 1 1 calc R . .
P4A P 0.52447(10) 0.18049(14) 0.06290(9) 0.0394(4) Uani 1 1 d . . .
C5A C 0.5982(4) 0.3638(5) 0.0581(3) 0.057(2) Uani 1 1 d . . .
H5A1 H 0.5525 0.3998 0.0620 0.086 Uiso 1 1 calc R . .
H5A2 H 0.6010 0.3493 0.0087 0.086 Uiso 1 1 calc R . .
H5A3 H 0.6397 0.4063 0.0775 0.086 Uiso 1 1 calc R . .
C6A C 0.5368(4) 0.1500(5) -0.0282(3) 0.0400(17) Uani 1 1 d . . .
C7A C 0.6060(4) 0.1566(6) -0.0484(4) 0.053(2) Uani 1 1 d . . .
H7AA H 0.6467 0.1774 -0.0158 0.063 Uiso 1 1 calc R . .
C8A C 0.6144(4) 0.1320(7) -0.1169(5) 0.065(3) Uani 1 1 d . . .
H8AA H 0.6604 0.1403 -0.1326 0.077 Uiso 1 1 calc R . .
C9A C 0.5528(5) 0.0939(6) -0.1642(4) 0.067(2) Uani 1 1 d U . .
H9AA H 0.5584 0.0731 -0.2103 0.081 Uiso 1 1 calc R . .
C10A C 0.4835(4) 0.0879(6) -0.1405(4) 0.054(2) Uani 1 1 d U . .
H10B H 0.4425 0.0646 -0.1716 0.065 Uiso 1 1 calc R . .
C11A C 0.4754(4) 0.1146(6) -0.0755(4) 0.051(2) Uani 1 1 d . . .
H11A H 0.4288 0.1101 -0.0604 0.061 Uiso 1 1 calc R . .
C12A C 0.5252(4) 0.0621(5) 0.1124(3) 0.0444(18) Uani 1 1 d . . .
C13A C 0.4597(5) 0.0065(7) 0.1154(4) 0.059(2) Uani 1 1 d . . .
H13D H 0.4144 0.0333 0.0939 0.071 Uiso 1 1 calc R . .
C14A C 0.4616(6) -0.0873(8) 0.1497(5) 0.083(3) Uani 1 1 d . . .
H14B H 0.4178 -0.1242 0.1510 0.099 Uiso 1 1 calc R . .
C15A C 0.5273(7) -0.1265(7) 0.1817(4) 0.085(3) Uani 1 1 d . . .
H15B H 0.5277 -0.1896 0.2057 0.102 Uiso 1 1 calc R . .
C16A C 0.5955(6) -0.0735(7) 0.1794(5) 0.082(3) Uani 1 1 d . . .
H16A H 0.6409 -0.1009 0.2005 0.098 Uiso 1 1 calc R . .
C17A C 0.5911(5) 0.0199(7) 0.1446(4) 0.068(2) Uani 1 1 d . . .
H17A H 0.6349 0.0567 0.1426 0.082 Uiso 1 1 calc R . .
C18A C 0.4403(4) 0.2491(5) 0.0647(4) 0.0429(17) Uani 1 1 d . . .
C19A C 0.4114(4) 0.3117(6) 0.0104(5) 0.069(2) Uani 1 1 d . . .
H19B H 0.4335 0.3149 -0.0311 0.083 Uiso 1 1 calc R . .
C20A C 0.3495(5) 0.3708(7) 0.0162(5) 0.086(3) Uani 1 1 d . . .
H20B H 0.3295 0.4135 -0.0214 0.103 Uiso 1 1 calc R . .
C21A C 0.3169(5) 0.3666(8) 0.0782(7) 0.092(3) Uani 1 1 d . . .
H21B H 0.2751 0.4066 0.0824 0.110 Uiso 1 1 calc R . .
C22A C 0.3455(5) 0.3057(8) 0.1314(5) 0.069(3) Uani 1 1 d . . .
H22A H 0.3234 0.3042 0.1729 0.083 Uiso 1 1 calc R . .
C23A C 0.4055(4) 0.2460(6) 0.1273(4) 0.060(2) Uani 1 1 d . . .
H23A H 0.4240 0.2030 0.1653 0.072 Uiso 1 1 calc R . .
Zn1B Zn 0.73630(4) 0.35462(7) 0.73128(4) 0.0471(3) Uani 1 1 d . . .
Cl1B Cl 0.76447(14) 0.3479(2) 0.85305(11) 0.0880(8) Uani 1 1 d . . .
Cl2B Cl 0.69954(11) 0.19702(18) 0.68746(11) 0.0644(6) Uani 1 1 d . . .
O1B O 0.8331(3) 0.3941(4) 0.7055(3) 0.0570(16) Uani 1 1 d . . .
O2B O 0.7877(3) 0.4308(5) 0.5940(3) 0.082(2) Uani 1 1 d . . .
O1C O 0.6536(3) 0.4475(5) 0.6973(3) 0.0750(19) Uani 1 1 d . . .
O2C O 0.6619(4) 0.5941(5) 0.7525(4) 0.115(3) Uani 1 1 d . . .
C1B C 0.8399(4) 0.4292(7) 0.6444(4) 0.049(2) Uani 1 1 d . . .
C2B C 0.9151(4) 0.4660(6) 0.6361(4) 0.046(2) Uani 1 1 d . . .
H2BA H 0.9507 0.4127 0.6541 0.055 Uiso 1 1 calc R . .
H2BB H 0.9261 0.5270 0.6658 0.055 Uiso 1 1 calc R . .
C3B C 0.9275(4) 0.4935(6) 0.5589(3) 0.0373(18) Uani 1 1 d . . .
H3BA H 0.8886 0.5421 0.5386 0.045 Uiso 1 1 calc R . .
P4B P 1.01840(11) 0.55756(15) 0.56252(9) 0.0367(5) Uani 1 1 d . . .
C5B C 0.9238(4) 0.3956(6) 0.5105(4) 0.052(2) Uani 1 1 d . . .
H5BA H 0.8787 0.3581 0.5141 0.079 Uiso 1 1 calc R . .
H5BB H 0.9659 0.3518 0.5258 0.079 Uiso 1 1 calc R . .
H5BC H 0.9244 0.4162 0.4617 0.079 Uiso 1 1 calc R . .
C6B C 1.0209(4) 0.6752(6) 0.6125(4) 0.044(2) Uani 1 1 d . . .
C7B C 0.9583(5) 0.7319(7) 0.6127(4) 0.059(2) Uani 1 1 d . . .
H7BA H 0.9124 0.7076 0.5907 0.071 Uiso 1 1 calc R . .
C8B C 0.9647(6) 0.8316(7) 0.6483(4) 0.071(3) Uani 1 1 d . . .
H8BA H 0.9227 0.8726 0.6495 0.086 Uiso 1 1 calc R . .
C9B C 1.0314(7) 0.8644(8) 0.6793(4) 0.076(3) Uani 1 1 d . . .
H9BA H 1.0354 0.9283 0.7025 0.091 Uiso 1 1 calc R . .
C10B C 1.0920(6) 0.8074(9) 0.6778(4) 0.074(3) Uani 1 1 d . . .
H10C H 1.1377 0.8317 0.7002 0.089 Uiso 1 1 calc R . .
C11B C 1.0885(5) 0.7143(7) 0.6441(4) 0.057(2) Uani 1 1 d . . .
H11B H 1.1319 0.6765 0.6423 0.069 Uiso 1 1 calc R . .
C12B C 1.0397(4) 0.5919(5) 0.4760(3) 0.0360(18) Uani 1 1 d . . .
C13B C 1.1118(4) 0.6084(7) 0.4655(4) 0.059(3) Uani 1 1 d . . .
H13A H 1.1501 0.5965 0.5029 0.071 Uiso 1 1 calc R . .
C14B C 1.1291(5) 0.6423(7) 0.4007(5) 0.066(3) Uani 1 1 d . . .
H14C H 1.1785 0.6510 0.3938 0.079 Uiso 1 1 calc R . .
C15B C 1.0717(6) 0.6631(7) 0.3460(5) 0.076(3) Uani 1 1 d . . .
H15E H 1.0827 0.6875 0.3023 0.091 Uiso 1 1 calc R . .
C16B C 0.9996(6) 0.6483(8) 0.3556(4) 0.082(3) Uani 1 1 d . . .
H16B H 0.9621 0.6624 0.3179 0.098 Uiso 1 1 calc R . .
C17B C 0.9804(5) 0.6134(6) 0.4190(4) 0.050(2) Uani 1 1 d . . .
H17B H 0.9308 0.6039 0.4250 0.060 Uiso 1 1 calc R . .
C18B C 1.0882(4) 0.4686(6) 0.6033(4) 0.041(2) Uani 1 1 d . . .
C19B C 1.1093(4) 0.4697(7) 0.6777(4) 0.063(3) Uani 1 1 d . . .
H19D H 1.0907 0.5209 0.7050 0.076 Uiso 1 1 calc R . .
C20B C 1.1558(5) 0.3981(9) 0.7097(5) 0.084(3) Uani 1 1 d . . .
H20D H 1.1688 0.3994 0.7592 0.100 Uiso 1 1 calc R . .
C21B C 1.1853(5) 0.3201(9) 0.6689(6) 0.086(3) Uani 1 1 d . . .
H21C H 1.2179 0.2701 0.6906 0.103 Uiso 1 1 calc R . .
C22B C 1.1640(5) 0.3212(7) 0.5964(5) 0.068(3) Uani 1 1 d . . .
H22B H 1.1822 0.2694 0.5692 0.082 Uiso 1 1 calc R . .
C23B C 1.1171(4) 0.3948(7) 0.5617(5) 0.058(2) Uani 1 1 d . . .
H23D H 1.1054 0.3949 0.5121 0.070 Uiso 1 1 calc R . .
C1C C 0.6301(4) 0.5363(8) 0.7102(4) 0.053(2) Uani 1 1 d . . .
C2C C 0.5552(5) 0.5602(6) 0.6709(3) 0.064(2) Uani 1 1 d . . .
H2CA H 0.5421 0.6306 0.6824 0.076 Uiso 1 1 calc R . .
H2CB H 0.5192 0.5141 0.6878 0.076 Uiso 1 1 calc R . .
C3C C 0.5485(4) 0.5503(6) 0.5904(3) 0.053(2) Uani 1 1 d . . .
H3CA H 0.5885 0.5040 0.5803 0.064 Uiso 1 1 calc R . .
P4C P 0.46126(11) 0.49222(15) 0.54960(9) 0.0448(5) Uani 1 1 d . . .
C5C C 0.5613(5) 0.6557(6) 0.5552(4) 0.074(3) Uani 1 1 d . . .
H5C1 H 0.5234 0.7038 0.5645 0.112 Uiso 1 1 calc R . .
H5C2 H 0.5591 0.6465 0.5045 0.112 Uiso 1 1 calc R . .
H5C3 H 0.6093 0.6823 0.5748 0.112 Uiso 1 1 calc R . .
C6C C 0.4653(4) 0.4638(6) 0.4575(4) 0.0498(19) Uani 1 1 d . . .
C7C C 0.4016(5) 0.4546(7) 0.4093(4) 0.072(3) Uani 1 1 d . . .
H7CA H 0.3558 0.4714 0.4232 0.086 Uiso 1 1 calc R . .
C8C C 0.4043(6) 0.4200(9) 0.3386(4) 0.094(4) Uani 1 1 d . . .
H8CA H 0.3602 0.4142 0.3070 0.113 Uiso 1 1 calc R . .
C9C C 0.4667(7) 0.3960(7) 0.3168(5) 0.090(3) Uani 1 1 d . . .
H9CA H 0.4673 0.3723 0.2704 0.108 Uiso 1 1 calc R . .
C10C C 0.5330(7) 0.4062(8) 0.3637(5) 0.097(4) Uani 1 1 d . . .
H10D H 0.5786 0.3899 0.3492 0.117 Uiso 1 1 calc R . .
C11C C 0.5290(5) 0.4412(6) 0.4323(4) 0.065(2) Uani 1 1 d . . .
H11C H 0.5734 0.4497 0.4630 0.078 Uiso 1 1 calc R . .
C12C C 0.3882(4) 0.5824(6) 0.5585(4) 0.0476(19) Uani 1 1 d . . .
C13C C 0.3588(4) 0.5864(7) 0.6222(4) 0.059(2) Uani 1 1 d . . .
H13B H 0.3724 0.5376 0.6580 0.070 Uiso 1 1 calc R . .
C14C C 0.3067(4) 0.6682(7) 0.6320(5) 0.071(2) Uani 1 1 d . . .
H14D H 0.2871 0.6729 0.6748 0.085 Uiso 1 1 calc R . .
C15C C 0.2863(5) 0.7373(8) 0.5797(6) 0.083(3) Uani 1 1 d . . .
H15C H 0.2525 0.7891 0.5871 0.099 Uiso 1 1 calc R . .
C16C C 0.3147(5) 0.7338(7) 0.5136(5) 0.080(3) Uani 1 1 d . . .
H16C H 0.2992 0.7814 0.4775 0.096 Uiso 1 1 calc R . .
C17C C 0.3668(4) 0.6565(6) 0.5044(4) 0.060(2) Uani 1 1 d . . .
H17C H 0.3876 0.6540 0.4621 0.072 Uiso 1 1 calc R . .
C18C C 0.4452(4) 0.3728(5) 0.5926(3) 0.0419(17) Uani 1 1 d . . .
C19C C 0.5042(4) 0.3146(6) 0.6219(4) 0.050(2) Uani 1 1 d . . .
H19C H 0.5524 0.3395 0.6221 0.060 Uiso 1 1 calc R . .
C20C C 0.4930(4) 0.2173(6) 0.6519(4) 0.054(2) Uani 1 1 d . . .
H20C H 0.5339 0.1776 0.6708 0.065 Uiso 1 1 calc R . .
C21C C 0.4220(4) 0.1796(6) 0.6538(4) 0.055(2) Uani 1 1 d . . .
H21D H 0.4139 0.1152 0.6736 0.065 Uiso 1 1 calc R . .
C22C C 0.3635(5) 0.2421(7) 0.6250(4) 0.061(2) Uani 1 1 d . . .
H22C H 0.3150 0.2203 0.6273 0.073 Uiso 1 1 calc R . .
C23C C 0.3746(4) 0.3355(6) 0.5929(4) 0.055(2) Uani 1 1 d . . .
H23B H 0.3339 0.3735 0.5714 0.067 Uiso 1 1 calc R . .
O1W O 0.7705(3) 0.2683(4) 0.0176(3) 0.0781(17) Uani 1 1 d . . .
H11W H 0.7664 0.3328 0.0254 0.117 Uiso 1 1 d R . .
H12W H 0.7730 0.2606 -0.0268 0.117 Uiso 1 1 d R . .
O2W O 0.7698(4) 0.1232(6) 0.1363(5) 0.047(3) Uani 0.50 1 d P . .
H21W H 0.7716 0.1564 0.0976 0.071 Uiso 0.50 1 d PR . .
H22W H 0.7644 0.1673 0.1687 0.071 Uiso 0.50 1 d PR . .
O3W O 0.6990(5) 0.5930(8) 1.0104(6) 0.075(3) Uani 0.50 1 d P . .
H31W H 0.6822 0.6372 1.0375 0.113 Uiso 0.50 1 d PR . .
H32W H 0.7275 0.5518 1.0368 0.113 Uiso 0.50 1 d PR . .
O4W O 0.7534(6) 0.5860(9) 0.8862(6) 0.087(4) Uani 0.50 1 d P . .
H41W H 0.7304 0.6045 0.9203 0.130 Uiso 0.50 1 d PR . .
H42W H 0.7220 0.5841 0.8482 0.130 Uiso 0.50 1 d PR . .
O5W O 0.7759(7) 0.7325(11) 0.5620(7) 0.113(4) Uani 0.50 1 d PU . .
H51W H 0.7430 0.7689 0.5784 0.169 Uiso 0.50 1 d PR . .
H52W H 0.7584 0.6716 0.5547 0.169 Uiso 0.50 1 d PR . .
O6W O 0.7743(8) 0.7343(12) 0.6781(7) 0.129(5) Uani 0.50 1 d PU . .
H61W H 0.8146 0.7021 0.6750 0.193 Uiso 0.50 1 d PR . .
H62W H 0.7494 0.6981 0.7041 0.193 Uiso 0.50 1 d PR . .
O7W O 0.7028(5) 0.5425(8) 0.5000(5) 0.062(3) Uani 0.50 1 d PU . .
H71W H 0.7166 0.5281 0.4599 0.093 Uiso 0.50 1 d PR . .
H72W H 0.7150 0.4919 0.5281 0.093 Uiso 0.50 1 d PR . .


_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 O1A 1.954(5) . ?
Zn1A O1 1.961(4) . ?
Zn1A Cl1A 2.242(2) . ?
Zn1A Cl2A 2.273(2) . ?
O1 C1 1.271(8) . ?
O2 C1 1.214(8) . ?
O1A C1A 1.264(9) . ?
O2A C1A 1.248(9) . ?
C1 C2 1.541(9) . ?
C2 C3 1.522(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.467(9) . ?
C3 P4 1.796(7) . ?
C3 H3A 0.9800 . ?
P4 C12 1.776(7) . ?
P4 C6 1.797(8) . ?
P4 C18 1.799(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.387(10) . ?
C6 C7 1.388(10) . ?
C7 C8 1.396(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.398(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.373(12) . ?
C10 H10A 0.9300 . ?
C11 H11D 0.9300 . ?
C12 C13 1.366(9) . ?
C12 C17 1.407(10) . ?
C13 C14 1.414(11) . ?
C13 H13C 0.9300 . ?
C14 C15 1.325(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.342(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(11) . ?
C16 H16D 0.9300 . ?
C17 H17D 0.9300 . ?
C18 C23 1.353(10) . ?
C18 C19 1.371(9) . ?
C19 C20 1.391(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.372(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.279(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.404(11) . ?
C22 H22D 0.9300 . ?
C23 H23C 0.9300 . ?
C1A C2A 1.505(10) . ?
C2A C3A 1.579(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C5A 1.534(9) . ?
C3A P4A 1.788(7) . ?
C3A H3AA 0.9800 . ?
P4A C18A 1.768(7) . ?
P4A C12A 1.787(7) . ?
P4A C6A 1.809(6) . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
C6A C7A 1.364(8) . ?
C6A C11A 1.400(8) . ?
C7A C8A 1.361(9) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.415(10) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.393(10) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.303(9) . ?
C10A H10B 0.9300 . ?
C11A H11A 0.9300 . ?
C12A C17A 1.373(9) . ?
C12A C13A 1.394(9) . ?
C13A C14A 1.369(11) . ?
C13A H13D 0.9300 . ?
C14A C15A 1.353(11) . ?
C14A H14B 0.9300 . ?
C15A C16A 1.419(13) . ?
C15A H15B 0.9300 . ?
C16A C17A 1.369(11) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.350(9) . ?
C18A C23A 1.417(9) . ?
C19A C20A 1.372(10) . ?
C19A H19B 0.9300 . ?
C20A C21A 1.384(12) . ?
C20A H20B 0.9300 . ?
C21A C22A 1.321(12) . ?
C21A H21B 0.9300 . ?
C22A C23A 1.343(10) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
Zn1B O1B 1.953(5) . ?
Zn1B O1C 1.955(6) . ?
Zn1B Cl2B 2.257(2) . ?
Zn1B Cl1B 2.284(2) . ?
O1B C1B 1.261(8) . ?
O2B C1B 1.243(8) . ?
O1C C1C 1.256(9) . ?
O2C C1C 1.179(9) . ?
C1B C2B 1.474(9) . ?
C2B C3B 1.546(8) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C5B 1.553(9) . ?
C3B P4B 1.835(7) . ?
C3B H3BA 0.9800 . ?
P4B C6B 1.782(8) . ?
P4B C12B 1.786(7) . ?
P4B C18B 1.797(7) . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C6B C7B 1.350(10) . ?
C6B C11B 1.381(10) . ?
C7B C8B 1.445(11) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.336(11) . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.325(12) . ?
C9B H9BA 0.9300 . ?
C10B C11B 1.354(12) . ?
C10B H10C 0.9300 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.366(9) . ?
C12B C17B 1.435(10) . ?
C13B C14B 1.375(10) . ?
C13B H13A 0.9300 . ?
C14B C15B 1.383(11) . ?
C14B H14C 0.9300 . ?
C15B C16B 1.359(11) . ?
C15B H15E 0.9300 . ?
C16B C17B 1.369(10) . ?
C16B H16B 0.9300 . ?
C17B H17B 0.9300 . ?
C18B C23B 1.383(10) . ?
C18B C19B 1.402(9) . ?
C19B C20B 1.335(11) . ?
C19B H19D 0.9300 . ?
C20B C21B 1.416(13) . ?
C20B H20D 0.9300 . ?
C21B C22B 1.367(11) . ?
C21B H21C 0.9300 . ?
C22B C23B 1.376(11) . ?
C22B H22B 0.9300 . ?
C23B H23D 0.9300 . ?
C1C C2C 1.485(10) . ?
C2C C3C 1.512(8) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C5C 1.543(10) . ?
C3C P4C 1.818(7) . ?
C3C H3CA 0.9800 . ?
P4C C18C 1.782(7) . ?
P4C C6C 1.788(7) . ?
P4C C12C 1.788(7) . ?
C5C H5C1 0.9600 . ?
C5C H5C2 0.9600 . ?
C5C H5C3 0.9600 . ?
C6C C11C 1.341(9) . ?
C6C C7C 1.371(9) . ?
C7C C8C 1.414(10) . ?
C7C H7CA 0.9300 . ?
C8C C9C 1.294(12) . ?
C8C H8CA 0.9300 . ?
C9C C10C 1.394(13) . ?
C9C H9CA 0.9300 . ?
C10C C11C 1.383(10) . ?
C10C H10D 0.9300 . ?
C11C H11C 0.9300 . ?
C12C C13C 1.383(9) . ?
C12C C17C 1.411(9) . ?
C13C C14C 1.444(10) . ?
C13C H13B 0.9300 . ?
C14C C15C 1.341(11) . ?
C14C H14D 0.9300 . ?
C15C C16C 1.416(11) . ?
C15C H15C 0.9300 . ?
C16C C17C 1.400(10) . ?
C16C H16C 0.9300 . ?
C17C H17C 0.9300 . ?
C18C C19C 1.359(9) . ?
C18C C23C 1.367(8) . ?
C19C C20C 1.403(9) . ?
C19C H19C 0.9300 . ?
C20C C21C 1.381(9) . ?
C20C H20C 0.9300 . ?
C21C C22C 1.380(10) . ?
C21C H21D 0.9300 . ?
C22C C23C 1.374(10) . ?
C22C H22C 0.9300 . ?
C23C H23B 0.9300 . ?
O1W H11W 0.8499 . ?
O1W H12W 0.8502 . ?
O2W H21W 0.8501 . ?
O2W H22W 0.8501 . ?
O3W H31W 0.8500 . ?
O3W H32W 0.8501 . ?
O4W H41W 0.8499 . ?
O4W H42W 0.8500 . ?
O5W H51W 0.8499 . ?
O5W H52W 0.8499 . ?
O6W H61W 0.8500 . ?
O6W H62W 0.8500 . ?
O7W H71W 0.8499 . ?
O7W H72W 0.8500 . ?

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
O1A Zn1A O1 120.8(2) . . ?
O1A Zn1A Cl1A 105.01(17) . . ?
O1 Zn1A Cl1A 107.85(16) . . ?
O1A Zn1A Cl2A 106.96(17) . . ?
O1 Zn1A Cl2A 101.53(15) . . ?
Cl1A Zn1A Cl2A 115.20(9) . . ?
C1 O1 Zn1A 122.1(5) . . ?
C1A O1A Zn1A 123.1(5) . . ?
O2 C1 O1 126.2(8) . . ?
O2 C1 C2 121.0(7) . . ?
O1 C1 C2 112.8(6) . . ?
C3 C2 C1 115.9(6) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C5 C3 C2 112.3(6) . . ?
C5 C3 P4 114.8(5) . . ?
C2 C3 P4 108.2(4) . . ?
C5 C3 H3A 107.0 . . ?
C2 C3 H3A 107.0 . . ?
P4 C3 H3A 107.0 . . ?
C12 P4 C3 107.2(3) . . ?
C12 P4 C6 110.3(4) . . ?
C3 P4 C6 111.4(3) . . ?
C12 P4 C18 109.9(3) . . ?
C3 P4 C18 111.2(3) . . ?
C6 P4 C18 107.0(3) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.8(8) . . ?
C11 C6 P4 120.9(6) . . ?
C7 C6 P4 120.0(7) . . ?
C6 C7 C8 119.5(10) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 120.5(10) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 120.3(11) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 118.2(12) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C6 122.7(10) . . ?
C10 C11 H11D 118.7 . . ?
C6 C11 H11D 118.7 . . ?
C13 C12 C17 117.6(7) . . ?
C13 C12 P4 122.3(6) . . ?
C17 C12 P4 119.2(6) . . ?
C12 C13 C14 119.7(8) . . ?
C12 C13 H13C 120.1 . . ?
C14 C13 H13C 120.1 . . ?
C15 C14 C13 120.0(9) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 122.6(10) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 118.5(10) . . ?
C15 C16 H16D 120.7 . . ?
C17 C16 H16D 120.7 . . ?
C16 C17 C12 121.3(8) . . ?
C16 C17 H17D 119.3 . . ?
C12 C17 H17D 119.3 . . ?
C23 C18 C19 119.2(8) . . ?
C23 C18 P4 120.6(7) . . ?
C19 C18 P4 119.7(6) . . ?
C18 C19 C20 118.4(8) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C21 C20 C19 120.1(9) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 121.6(10) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 119.7(10) . . ?
C21 C22 H22D 120.2 . . ?
C23 C22 H22D 120.2 . . ?
C18 C23 C22 120.9(9) . . ?
C18 C23 H23C 119.6 . . ?
C22 C23 H23C 119.6 . . ?
O2A C1A O1A 125.3(7) . . ?
O2A C1A C2A 118.9(8) . . ?
O1A C1A C2A 115.7(8) . . ?
C1A C2A C3A 108.9(6) . . ?
C1A C2A H2AA 109.9 . . ?
C3A C2A H2AA 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C5A C3A C2A 109.7(6) . . ?
C5A C3A P4A 109.8(5) . . ?
C2A C3A P4A 112.3(4) . . ?
C5A C3A H3AA 108.3 . . ?
C2A C3A H3AA 108.3 . . ?
P4A C3A H3AA 108.3 . . ?
C18A P4A C12A 111.1(3) . . ?
C18A P4A C3A 108.5(3) . . ?
C12A P4A C3A 110.2(3) . . ?
C18A P4A C6A 110.5(3) . . ?
C12A P4A C6A 108.6(3) . . ?
C3A P4A C6A 108.0(3) . . ?
C3A C5A H5A1 109.5 . . ?
C3A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C3A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C7A C6A C11A 121.5(6) . . ?
C7A C6A P4A 119.6(5) . . ?
C11A C6A P4A 118.8(5) . . ?
C8A C7A C6A 118.8(7) . . ?
C8A C7A H7AA 120.6 . . ?
C6A C7A H7AA 120.6 . . ?
C7A C8A C9A 119.6(7) . . ?
C7A C8A H8AA 120.2 . . ?
C9A C8A H8AA 120.2 . . ?
C10A C9A C8A 118.9(7) . . ?
C10A C9A H9AA 120.5 . . ?
C8A C9A H9AA 120.5 . . ?
C11A C10A C9A 121.0(8) . . ?
C11A C10A H10B 119.5 . . ?
C9A C10A H10B 119.5 . . ?
C10A C11A C6A 120.0(7) . . ?
C10A C11A H11A 120.0 . . ?
C6A C11A H11A 120.0 . . ?
C17A C12A C13A 118.1(7) . . ?
C17A C12A P4A 120.7(6) . . ?
C13A C12A P4A 121.1(6) . . ?
C14A C13A C12A 120.5(9) . . ?
C14A C13A H13D 119.7 . . ?
C12A C13A H13D 119.7 . . ?
C15A C14A C13A 120.1(10) . . ?
C15A C14A H14B 119.9 . . ?
C13A C14A H14B 119.9 . . ?
C14A C15A C16A 121.5(9) . . ?
C14A C15A H15B 119.2 . . ?
C16A C15A H15B 119.2 . . ?
C17A C16A C15A 116.4(10) . . ?
C17A C16A H16A 121.8 . . ?
C15A C16A H16A 121.8 . . ?
C16A C17A C12A 123.3(9) . . ?
C16A C17A H17A 118.4 . . ?
C12A C17A H17A 118.4 . . ?
C19A C18A C23A 118.6(7) . . ?
C19A C18A P4A 121.9(6) . . ?
C23A C18A P4A 119.3(6) . . ?
C18A C19A C20A 120.3(9) . . ?
C18A C19A H19B 119.8 . . ?
C20A C19A H19B 119.8 . . ?
C19A C20A C21A 119.8(9) . . ?
C19A C20A H20B 120.1 . . ?
C21A C20A H20B 120.1 . . ?
C22A C21A C20A 119.8(9) . . ?
C22A C21A H21B 120.1 . . ?
C20A C21A H21B 120.1 . . ?
C21A C22A C23A 122.0(9) . . ?
C21A C22A H22A 119.0 . . ?
C23A C22A H22A 119.0 . . ?
C22A C23A C18A 119.4(8) . . ?
C22A C23A H23A 120.3 . . ?
C18A C23A H23A 120.3 . . ?
O1B Zn1B O1C 115.7(2) . . ?
O1B Zn1B Cl2B 111.85(18) . . ?
O1C Zn1B Cl2B 104.9(2) . . ?
O1B Zn1B Cl1B 100.37(16) . . ?
O1C Zn1B Cl1B 113.92(19) . . ?
Cl2B Zn1B Cl1B 110.28(10) . . ?
C1B O1B Zn1B 121.9(5) . . ?
C1C O1C Zn1B 139.3(6) . . ?
O2B C1B O1B 122.9(7) . . ?
O2B C1B C2B 121.9(7) . . ?
O1B C1B C2B 115.2(7) . . ?
C1B C2B C3B 115.8(6) . . ?
C1B C2B H2BA 108.3 . . ?
C3B C2B H2BA 108.3 . . ?
C1B C2B H2BB 108.3 . . ?
C3B C2B H2BB 108.3 . . ?
H2BA C2B H2BB 107.4 . . ?
C2B C3B C5B 111.6(6) . . ?
C2B C3B P4B 108.5(4) . . ?
C5B C3B P4B 110.6(5) . . ?
C2B C3B H3BA 108.7 . . ?
C5B C3B H3BA 108.7 . . ?
P4B C3B H3BA 108.7 . . ?
C6B P4B C12B 106.3(3) . . ?
C6B P4B C18B 110.7(4) . . ?
C12B P4B C18B 108.6(3) . . ?
C6B P4B C3B 110.9(4) . . ?
C12B P4B C3B 112.7(3) . . ?
C18B P4B C3B 107.6(3) . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C7B C6B C11B 119.7(8) . . ?
C7B C6B P4B 120.3(6) . . ?
C11B C6B P4B 119.6(7) . . ?
C6B C7B C8B 118.0(8) . . ?
C6B C7B H7BA 121.0 . . ?
C8B C7B H7BA 121.0 . . ?
C9B C8B C7B 119.6(9) . . ?
C9B C8B H8BA 120.2 . . ?
C7B C8B H8BA 120.2 . . ?
C10B C9B C8B 121.0(10) . . ?
C10B C9B H9BA 119.5 . . ?
C8B C9B H9BA 119.5 . . ?
C9B C10B C11B 121.2(10) . . ?
C9B C10B H10C 119.4 . . ?
C11B C10B H10C 119.4 . . ?
C10B C11B C6B 120.4(9) . . ?
C10B C11B H11B 119.8 . . ?
C6B C11B H11B 119.8 . . ?
C13B C12B C17B 119.5(7) . . ?
C13B C12B P4B 120.5(6) . . ?
C17B C12B P4B 119.7(6) . . ?
C12B C13B C14B 121.4(8) . . ?
C12B C13B H13A 119.3 . . ?
C14B C13B H13A 119.3 . . ?
C13B C14B C15B 118.9(8) . . ?
C13B C14B H14C 120.6 . . ?
C15B C14B H14C 120.6 . . ?
C16B C15B C14B 120.6(8) . . ?
C16B C15B H15E 119.7 . . ?
C14B C15B H15E 119.7 . . ?
C15B C16B C17B 122.1(8) . . ?
C15B C16B H16B 118.9 . . ?
C17B C16B H16B 118.9 . . ?
C16B C17B C12B 117.5(8) . . ?
C16B C17B H17B 121.3 . . ?
C12B C17B H17B 121.3 . . ?
C23B C18B C19B 120.2(8) . . ?
C23B C18B P4B 119.8(6) . . ?
C19B C18B P4B 119.9(6) . . ?
C20B C19B C18B 120.8(9) . . ?
C20B C19B H19D 119.6 . . ?
C18B C19B H19D 119.6 . . ?
C19B C20B C21B 120.4(9) . . ?
C19B C20B H20D 119.8 . . ?
C21B C20B H20D 119.8 . . ?
C22B C21B C20B 117.5(9) . . ?
C22B C21B H21C 121.2 . . ?
C20B C21B H21C 121.2 . . ?
C21B C22B C23B 123.4(9) . . ?
C21B C22B H22B 118.3 . . ?
C23B C22B H22B 118.3 . . ?
C22B C23B C18B 117.6(8) . . ?
C22B C23B H23D 121.2 . . ?
C18B C23B H23D 121.2 . . ?
O2C C1C O1C 124.1(8) . . ?
O2C C1C C2C 122.1(9) . . ?
O1C C1C C2C 113.7(7) . . ?
C1C C2C C3C 115.0(6) . . ?
C1C C2C H2CA 108.5 . . ?
C3C C2C H2CA 108.5 . . ?
C1C C2C H2CB 108.5 . . ?
C3C C2C H2CB 108.5 . . ?
H2CA C2C H2CB 107.5 . . ?
C2C C3C C5C 111.2(6) . . ?
C2C C3C P4C 113.7(5) . . ?
C5C C3C P4C 110.8(5) . . ?
C2C C3C H3CA 106.9 . . ?
C5C C3C H3CA 106.9 . . ?
P4C C3C H3CA 106.9 . . ?
C18C P4C C6C 107.3(3) . . ?
C18C P4C C12C 110.3(3) . . ?
C6C P4C C12C 111.0(3) . . ?
C18C P4C C3C 110.6(3) . . ?
C6C P4C C3C 110.0(3) . . ?
C12C P4C C3C 107.7(3) . . ?
C3C C5C H5C1 109.5 . . ?
C3C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C3C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
C11C C6C C7C 115.7(7) . . ?
C11C C6C P4C 123.0(6) . . ?
C7C C6C P4C 121.0(6) . . ?
C6C C7C C8C 120.9(8) . . ?
C6C C7C H7CA 119.5 . . ?
C8C C7C H7CA 119.5 . . ?
C9C C8C C7C 121.6(9) . . ?
C9C C8C H8CA 119.2 . . ?
C7C C8C H8CA 119.2 . . ?
C8C C9C C10C 119.4(9) . . ?
C8C C9C H9CA 120.3 . . ?
C10C C9C H9CA 120.3 . . ?
C11C C10C C9C 118.0(9) . . ?
C11C C10C H10D 121.0 . . ?
C9C C10C H10D 121.0 . . ?
C6C C11C C10C 124.4(9) . . ?
C6C C11C H11C 117.8 . . ?
C10C C11C H11C 117.8 . . ?
C13C C12C C17C 120.3(7) . . ?
C13C C12C P4C 119.2(6) . . ?
C17C C12C P4C 120.1(6) . . ?
C12C C13C C14C 118.5(8) . . ?
C12C C13C H13B 120.8 . . ?
C14C C13C H13B 120.8 . . ?
C15C C14C C13C 120.5(8) . . ?
C15C C14C H14D 119.7 . . ?
C13C C14C H14D 119.7 . . ?
C14C C15C C16C 122.0(9) . . ?
C14C C15C H15C 119.0 . . ?
C16C C15C H15C 119.0 . . ?
C17C C16C C15C 117.9(8) . . ?
C17C C16C H16C 121.0 . . ?
C15C C16C H16C 121.0 . . ?
C16C C17C C12C 120.8(8) . . ?
C16C C17C H17C 119.6 . . ?
C12C C17C H17C 119.6 . . ?
C19C C18C C23C 119.2(7) . . ?
C19C C18C P4C 119.4(5) . . ?
C23C C18C P4C 121.3(6) . . ?
C18C C19C C20C 120.4(7) . . ?
C18C C19C H19C 119.8 . . ?
C20C C19C H19C 119.8 . . ?
C21C C20C C19C 121.0(7) . . ?
C21C C20C H20C 119.5 . . ?
C19C C20C H20C 119.5 . . ?
C22C C21C C20C 116.8(8) . . ?
C22C C21C H21D 121.6 . . ?
C20C C21C H21D 121.6 . . ?
C23C C22C C21C 122.2(7) . . ?
C23C C22C H22C 118.9 . . ?
C21C C22C H22C 118.9 . . ?
C18C C23C C22C 120.4(7) . . ?
C18C C23C H23B 119.8 . . ?
C22C C23C H23B 119.8 . . ?
H11W O1W H12W 107.7 . . ?
H21W O2W H22W 107.7 . . ?
H31W O3W H32W 107.7 . . ?
H41W O4W H42W 107.7 . . ?
H51W O5W H52W 107.7 . . ?
H61W O6W H62W 107.7 . . ?
H71W O7W H72W 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Zn1A O1 C1 38.2(6) . . . . ?
Cl1A Zn1A O1 C1 -82.4(6) . . . . ?
Cl2A Zn1A O1 C1 156.1(5) . . . . ?
O1 Zn1A O1A C1A 23.4(7) . . . . ?
Cl1A Zn1A O1A C1A 145.3(5) . . . . ?
Cl2A Zn1A O1A C1A -91.8(6) . . . . ?
Zn1A O1 C1 O2 9.5(11) . . . . ?
Zn1A O1 C1 C2 -170.1(5) . . . . ?
O2 C1 C2 C3 16.6(11) . . . . ?
O1 C1 C2 C3 -163.8(7) . . . . ?
C1 C2 C3 C5 65.8(9) . . . . ?
C1 C2 C3 P4 -166.5(5) . . . . ?
C5 C3 P4 C12 65.4(6) . . . . ?
C2 C3 P4 C12 -60.9(6) . . . . ?
C5 C3 P4 C6 -173.9(5) . . . . ?
C2 C3 P4 C6 59.8(6) . . . . ?
C5 C3 P4 C18 -54.7(6) . . . . ?
C2 C3 P4 C18 179.0(5) . . . . ?
C12 P4 C6 C11 145.3(6) . . . . ?
C3 P4 C6 C11 26.5(7) . . . . ?
C18 P4 C6 C11 -95.2(7) . . . . ?
C12 P4 C6 C7 -40.8(7) . . . . ?
C3 P4 C6 C7 -159.6(6) . . . . ?
C18 P4 C6 C7 78.7(7) . . . . ?
C11 C6 C7 C8 -2.1(12) . . . . ?
P4 C6 C7 C8 -176.1(6) . . . . ?
C6 C7 C8 C9 2.2(13) . . . . ?
C7 C8 C9 C10 -1.5(15) . . . . ?
C8 C9 C10 C11 0.6(15) . . . . ?
C9 C10 C11 C6 -0.4(14) . . . . ?
C7 C6 C11 C10 1.2(12) . . . . ?
P4 C6 C11 C10 175.2(7) . . . . ?
C3 P4 C12 C13 89.8(7) . . . . ?
C6 P4 C12 C13 -31.7(7) . . . . ?
C18 P4 C12 C13 -149.3(6) . . . . ?
C3 P4 C12 C17 -79.2(6) . . . . ?
C6 P4 C12 C17 159.4(6) . . . . ?
C18 P4 C12 C17 41.7(7) . . . . ?
C17 C12 C13 C14 -3.2(11) . . . . ?
P4 C12 C13 C14 -172.3(6) . . . . ?
C12 C13 C14 C15 4.3(14) . . . . ?
C13 C14 C15 C16 -4.1(16) . . . . ?
C14 C15 C16 C17 2.8(16) . . . . ?
C15 C16 C17 C12 -1.7(13) . . . . ?
C13 C12 C17 C16 2.0(12) . . . . ?
P4 C12 C17 C16 171.4(6) . . . . ?
C12 P4 C18 C23 -147.8(7) . . . . ?
C3 P4 C18 C23 -29.4(8) . . . . ?
C6 P4 C18 C23 92.5(8) . . . . ?
C12 P4 C18 C19 40.0(8) . . . . ?
C3 P4 C18 C19 158.5(6) . . . . ?
C6 P4 C18 C19 -79.7(7) . . . . ?
C23 C18 C19 C20 2.4(12) . . . . ?
P4 C18 C19 C20 174.7(6) . . . . ?
C18 C19 C20 C21 -2.3(14) . . . . ?
C19 C20 C21 C22 -0.5(17) . . . . ?
C20 C21 C22 C23 2.9(18) . . . . ?
C19 C18 C23 C22 0.0(13) . . . . ?
P4 C18 C23 C22 -172.2(7) . . . . ?
C21 C22 C23 C18 -2.7(15) . . . . ?
Zn1A O1A C1A O2A 11.8(10) . . . . ?
Zn1A O1A C1A C2A -166.1(4) . . . . ?
O2A C1A C2A C3A -71.3(8) . . . . ?
O1A C1A C2A C3A 106.7(7) . . . . ?
C1A C2A C3A C5A -65.3(8) . . . . ?
C1A C2A C3A P4A 172.3(6) . . . . ?
C5A C3A P4A C18A -57.2(6) . . . . ?
C2A C3A P4A C18A 65.1(6) . . . . ?
C5A C3A P4A C12A -179.0(5) . . . . ?
C2A C3A P4A C12A -56.7(6) . . . . ?
C5A C3A P4A C6A 62.6(6) . . . . ?
C2A C3A P4A C6A -175.1(5) . . . . ?
C18A P4A C6A C7A 140.8(6) . . . . ?
C12A P4A C6A C7A -97.1(6) . . . . ?
C3A P4A C6A C7A 22.4(7) . . . . ?
C18A P4A C6A C11A -42.6(6) . . . . ?
C12A P4A C6A C11A 79.4(6) . . . . ?
C3A P4A C6A C11A -161.1(6) . . . . ?
C11A C6A C7A C8A 2.7(11) . . . . ?
P4A C6A C7A C8A 179.2(6) . . . . ?
C6A C7A C8A C9A -4.2(12) . . . . ?
C7A C8A C9A C10A 3.7(13) . . . . ?
C8A C9A C10A C11A -1.6(13) . . . . ?
C9A C10A C11A C6A 0.1(12) . . . . ?
C7A C6A C11A C10A -0.7(11) . . . . ?
P4A C6A C11A C10A -177.1(6) . . . . ?
C18A P4A C12A C17A -151.4(6) . . . . ?
C3A P4A C12A C17A -31.2(7) . . . . ?
C6A P4A C12A C17A 86.9(6) . . . . ?
C18A P4A C12A C13A 32.9(6) . . . . ?
C3A P4A C12A C13A 153.1(5) . . . . ?
C6A P4A C12A C13A -88.8(6) . . . . ?
C17A C12A C13A C14A 0.1(11) . . . . ?
P4A C12A C13A C14A 175.9(6) . . . . ?
C12A C13A C14A C15A 0.6(12) . . . . ?
C13A C14A C15A C16A -1.4(13) . . . . ?
C14A C15A C16A C17A 1.3(13) . . . . ?
C15A C16A C17A C12A -0.6(13) . . . . ?
C13A C12A C17A C16A -0.1(12) . . . . ?
P4A C12A C17A C16A -175.9(7) . . . . ?
C12A P4A C18A C19A -150.5(6) . . . . ?
C3A P4A C18A C19A 88.3(7) . . . . ?
C6A P4A C18A C19A -29.9(7) . . . . ?
C12A P4A C18A C23A 35.3(7) . . . . ?
C3A P4A C18A C23A -86.0(6) . . . . ?
C6A P4A C18A C23A 155.8(5) . . . . ?
C23A C18A C19A C20A 0.0(12) . . . . ?
P4A C18A C19A C20A -174.3(6) . . . . ?
C18A C19A C20A C21A 0.4(13) . . . . ?
C19A C20A C21A C22A -0.1(15) . . . . ?
C20A C21A C22A C23A -0.6(15) . . . . ?
C21A C22A C23A C18A 1.0(13) . . . . ?
C19A C18A C23A C22A -0.7(11) . . . . ?
P4A C18A C23A C22A 173.8(6) . . . . ?
O1C Zn1B O1B C1B -40.8(7) . . . . ?
Cl2B Zn1B O1B C1B 79.2(6) . . . . ?
Cl1B Zn1B O1B C1B -163.8(6) . . . . ?
O1B Zn1B O1C C1C -72.5(9) . . . . ?
Cl2B Zn1B O1C C1C 163.7(9) . . . . ?
Cl1B Zn1B O1C C1C 43.0(10) . . . . ?
Zn1B O1B C1B O2B -8.0(12) . . . . ?
Zn1B O1B C1B C2B 173.6(5) . . . . ?
O2B C1B C2B C3B -7.4(12) . . . . ?
O1B C1B C2B C3B 171.0(7) . . . . ?
C1B C2B C3B C5B -67.4(9) . . . . ?
C1B C2B C3B P4B 170.5(6) . . . . ?
C2B C3B P4B C6B -61.6(6) . . . . ?
C5B C3B P4B C6B 175.7(5) . . . . ?
C2B C3B P4B C12B 179.3(5) . . . . ?
C5B C3B P4B C12B 56.6(6) . . . . ?
C2B C3B P4B C18B 59.6(6) . . . . ?
C5B C3B P4B C18B -63.1(6) . . . . ?
C12B P4B C6B C7B 91.3(7) . . . . ?
C18B P4B C6B C7B -151.0(6) . . . . ?
C3B P4B C6B C7B -31.6(7) . . . . ?
C12B P4B C6B C11B -81.2(7) . . . . ?
C18B P4B C6B C11B 36.5(7) . . . . ?
C3B P4B C6B C11B 155.9(6) . . . . ?
C11B C6B C7B C8B -1.5(11) . . . . ?
P4B C6B C7B C8B -174.0(6) . . . . ?
C6B C7B C8B C9B 0.1(12) . . . . ?
C7B C8B C9B C10B 0.4(13) . . . . ?
C8B C9B C10B C11B 0.6(15) . . . . ?
C9B C10B C11B C6B -2.0(14) . . . . ?
C7B C6B C11B C10B 2.5(12) . . . . ?
P4B C6B C11B C10B 175.1(6) . . . . ?
C6B P4B C12B C13B 79.5(7) . . . . ?
C18B P4B C12B C13B -39.6(8) . . . . ?
C3B P4B C12B C13B -158.7(7) . . . . ?
C6B P4B C12B C17B -93.6(7) . . . . ?
C18B P4B C12B C17B 147.3(6) . . . . ?
C3B P4B C12B C17B 28.2(7) . . . . ?
C17B C12B C13B C14B -2.0(13) . . . . ?
P4B C12B C13B C14B -175.1(7) . . . . ?
C12B C13B C14B C15B 2.2(14) . . . . ?
C13B C14B C15B C16B -1.4(15) . . . . ?
C14B C15B C16B C17B 0.5(16) . . . . ?
C15B C16B C17B C12B -0.3(14) . . . . ?
C13B C12B C17B C16B 1.1(12) . . . . ?
P4B C12B C17B C16B 174.2(7) . . . . ?
C6B P4B C18B C23B -153.5(6) . . . . ?
C12B P4B C18B C23B -37.2(7) . . . . ?
C3B P4B C18B C23B 85.1(7) . . . . ?
C6B P4B C18B C19B 30.9(8) . . . . ?
C12B P4B C18B C19B 147.2(6) . . . . ?
C3B P4B C18B C19B -90.5(7) . . . . ?
C23B C18B C19B C20B -1.9(13) . . . . ?
P4B C18B C19B C20B 173.7(7) . . . . ?
C18B C19B C20B C21B 0.6(14) . . . . ?
C19B C20B C21B C22B -0.4(15) . . . . ?
C20B C21B C22B C23B 1.4(15) . . . . ?
C21B C22B C23B C18B -2.6(14) . . . . ?
C19B C18B C23B C22B 2.8(12) . . . . ?
P4B C18B C23B C22B -172.8(6) . . . . ?
Zn1B O1C C1C O2C 3.9(16) . . . . ?
Zn1B O1C C1C C2C -172.1(6) . . . . ?
O2C C1C C2C C3C 127.7(9) . . . . ?
O1C C1C C2C C3C -56.2(10) . . . . ?
C1C C2C C3C C5C -94.2(9) . . . . ?
C1C C2C C3C P4C 139.9(7) . . . . ?
C2C C3C P4C C18C -51.8(6) . . . . ?
C5C C3C P4C C18C -177.9(5) . . . . ?
C2C C3C P4C C6C -170.2(5) . . . . ?
C5C C3C P4C C6C 63.7(6) . . . . ?
C2C C3C P4C C12C 68.8(6) . . . . ?
C5C C3C P4C C12C -57.4(6) . . . . ?
C18C P4C C6C C11C -91.2(7) . . . . ?
C12C P4C C6C C11C 148.3(7) . . . . ?
C3C P4C C6C C11C 29.2(8) . . . . ?
C18C P4C C6C C7C 82.7(7) . . . . ?
C12C P4C C6C C7C -37.8(8) . . . . ?
C3C P4C C6C C7C -156.9(7) . . . . ?
C11C C6C C7C C8C 2.1(13) . . . . ?
P4C C6C C7C C8C -172.3(7) . . . . ?
C6C C7C C8C C9C -0.2(16) . . . . ?
C7C C8C C9C C10C -1.1(18) . . . . ?
C8C C9C C10C C11C 0.4(16) . . . . ?
C7C C6C C11C C10C -2.8(13) . . . . ?
P4C C6C C11C C10C 171.4(7) . . . . ?
C9C C10C C11C C6C 1.7(15) . . . . ?
C18C P4C C12C C13C 38.6(7) . . . . ?
C6C P4C C12C C13C 157.4(6) . . . . ?
C3C P4C C12C C13C -82.2(7) . . . . ?
C18C P4C C12C C17C -148.7(6) . . . . ?
C6C P4C C12C C17C -29.9(7) . . . . ?
C3C P4C C12C C17C 90.5(6) . . . . ?
C17C C12C C13C C14C -0.4(11) . . . . ?
P4C C12C C13C C14C 172.3(6) . . . . ?
C12C C13C C14C C15C 1.2(12) . . . . ?
C13C C14C C15C C16C -0.3(14) . . . . ?
C14C C15C C16C C17C -1.4(13) . . . . ?
C15C C16C C17C C12C 2.2(12) . . . . ?
C13C C12C C17C C16C -1.3(12) . . . . ?
P4C C12C C17C C16C -173.9(6) . . . . ?
C6C P4C C18C C19C 89.9(6) . . . . ?
C12C P4C C18C C19C -149.1(5) . . . . ?
C3C P4C C18C C19C -30.1(6) . . . . ?
C6C P4C C18C C23C -86.2(6) . . . . ?
C12C P4C C18C C23C 34.8(6) . . . . ?
C3C P4C C18C C23C 153.8(5) . . . . ?
C23C C18C C19C C20C 0.2(10) . . . . ?
P4C C18C C19C C20C -175.9(5) . . . . ?
C18C C19C C20C C21C -1.5(11) . . . . ?
C19C C20C C21C C22C 0.0(11) . . . . ?
C20C C21C C22C C23C 2.8(11) . . . . ?
C19C C18C C23C C22C 2.5(11) . . . . ?
P4C C18C C23C C22C 178.6(6) . . . . ?
C21C C22C C23C C18C -4.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 927943'
#######################################################################
#
#                 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_shelxl
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H76 Cd2 Cl8 O8 P4 Zn2, 12 squeezed water molecules'
_chemical_formula_sum            'C84 H100 Cd2 Cl8 O20 P4 Zn2'
_chemical_formula_weight         2192.66

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.1156(4)
_cell_length_b                   14.2632(4)
_cell_length_c                   14.7819(4)
_cell_angle_alpha                95.8330(10)
_cell_angle_beta                 101.8230(10)
_cell_angle_gamma                115.6180(10)
_cell_volume                     2383.17(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.48


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_T_max  0.9149
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71161
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         28.00
_reflns_number_total             11501
_reflns_number_gt                8132
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'


_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.
;
# 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 0.500 0.999 0.500 459 123 ' '
_platon_squeeze_details          
;
The crystal contains channels with water molecules, no reasonable model
was found, thus the squeeze option was applied,
the contribution of 12 water molecules was included into formula and other related
parameters.
;
_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)+(0.0717P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11501
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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
O1 O -1.1199(2) -1.05180(18) -0.04039(16) 0.0263(5) Uani 1 1 d . . .
O2 O -1.2717(2) -1.1455(2) -0.16783(17) 0.0374(6) Uani 1 1 d . . .
O25 O -0.9850(2) -0.9192(2) -0.17517(18) 0.0355(6) Uani 1 1 d . . .
O26 O -1.1216(3) -1.0222(2) -0.3075(2) 0.0510(8) Uani 1 1 d . . .
P6 P -1.35971(8) -1.10230(8) 0.15018(6) 0.0274(2) Uani 1 1 d . . .
P30 P -0.88933(9) -0.62820(8) -0.30895(7) 0.0308(2) Uani 1 1 d . . .
Cl1 Cl -1.16337(10) -0.83810(9) -0.08202(9) 0.0476(3) Uani 1 1 d . . .
Cl2 Cl -0.80247(9) -0.69622(7) -0.00322(7) 0.0383(2) Uani 1 1 d . . .
Cl3 Cl -0.99689(9) -0.82860(8) 0.16131(7) 0.0404(2) Uani 1 1 d . . .
Cl4 Cl -0.73048(11) -0.71585(9) 0.37771(7) 0.0569(3) Uani 1 1 d . . .
Zn1 Zn -0.84109(3) -0.85154(3) 0.24493(2) 0.01896(10) Uani 1 1 d . . .
Cd1 Cd -0.98914(2) -0.86412(2) -0.020864(18) 0.02663(9) Uani 1 1 d . . .
C3 C -1.2283(3) -1.1006(3) -0.0819(2) 0.0262(8) Uani 1 1 d . . .
C4 C -1.3145(3) -1.1066(3) -0.0263(2) 0.0326(9) Uani 1 1 d . . .
H4A H -1.3849 -1.1773 -0.0486 0.039 Uiso 1 1 calc R . .
H4B H -1.3401 -1.0519 -0.0379 0.039 Uiso 1 1 calc R . .
C5 C -1.2612(3) -1.0892(3) 0.0796(2) 0.0305(8) Uani 1 1 d . . .
H5A H -1.1933 -1.0169 0.1018 0.037 Uiso 1 1 calc R . .
H5B H -1.2308 -1.1409 0.0900 0.037 Uiso 1 1 calc R . .
C7 C -1.3840(4) -0.9883(3) 0.1654(3) 0.0370(9) Uani 1 1 d . . .
C8 C -1.3308(4) -0.9027(3) 0.1255(3) 0.0470(11) Uani 1 1 d . . .
H8A H -1.2841 -0.9050 0.0848 0.056 Uiso 1 1 calc R . .
C9 C -1.3462(5) -0.8136(4) 0.1454(4) 0.0655(16) Uani 1 1 d . . .
H9A H -1.3094 -0.7543 0.1184 0.079 Uiso 1 1 calc R . .
C10 C -1.4142(6) -0.8100(5) 0.2041(4) 0.0709(17) Uani 1 1 d . . .
H10A H -1.4249 -0.7487 0.2168 0.085 Uiso 1 1 calc R . .
C11 C -1.4651(5) -0.8924(5) 0.2431(4) 0.0752(18) Uani 1 1 d . . .
H11A H -1.5111 -0.8884 0.2840 0.090 Uiso 1 1 calc R . .
C12 C -1.4528(4) -0.9841(4) 0.2255(3) 0.0572(13) Uani 1 1 d . . .
H12A H -1.4900 -1.0424 0.2535 0.069 Uiso 1 1 calc R . .
C13 C -1.2945(3) -1.1103(3) 0.2662(3) 0.0320(8) Uani 1 1 d . . .
C14 C -1.1837(4) -1.0309(3) 0.3151(3) 0.0377(9) Uani 1 1 d . . .
H14A H -1.1415 -0.9767 0.2850 0.045 Uiso 1 1 calc R . .
C15 C -1.1331(4) -1.0291(4) 0.4075(3) 0.0492(11) Uani 1 1 d . . .
H15A H -1.0572 -0.9735 0.4414 0.059 Uiso 1 1 calc R . .
C16 C -1.1957(5) -1.1107(4) 0.4504(3) 0.0571(13) Uani 1 1 d . . .
H16A H -1.1622 -1.1100 0.5140 0.069 Uiso 1 1 calc R . .
C17 C -1.3045(5) -1.1912(4) 0.4015(3) 0.0606(14) Uani 1 1 d . . .
H17A H -1.3460 -1.2467 0.4308 0.073 Uiso 1 1 calc R . .
C18 C -1.3541(4) -1.1915(4) 0.3086(3) 0.0505(12) Uani 1 1 d . . .
H18A H -1.4293 -1.2478 0.2743 0.061 Uiso 1 1 calc R . .
C19 C -1.4944(3) -1.2233(3) 0.0987(2) 0.0292(8) Uani 1 1 d . . .
C20 C -1.6026(3) -1.2264(3) 0.0815(3) 0.0385(9) Uani 1 1 d . . .
H20A H -1.6084 -1.1628 0.0964 0.046 Uiso 1 1 calc R . .
C21 C -1.7039(4) -1.3226(4) 0.0424(4) 0.0523(12) Uani 1 1 d . . .
H21A H -1.7786 -1.3240 0.0293 0.063 Uiso 1 1 calc R . .
C22 C -1.6974(4) -1.4147(4) 0.0225(3) 0.0476(11) Uani 1 1 d . . .
H22A H -1.7673 -1.4804 -0.0026 0.057 Uiso 1 1 calc R . .
C23 C -1.5890(4) -1.4120(4) 0.0390(3) 0.0508(12) Uani 1 1 d . . .
H23A H -1.5839 -1.4760 0.0249 0.061 Uiso 1 1 calc R . .
C24 C -1.4869(4) -1.3158(3) 0.0763(3) 0.0469(11) Uani 1 1 d . . .
H24A H -1.4121 -1.3139 0.0863 0.056 Uiso 1 1 calc R . .
C27 C -1.0440(4) -0.9319(3) -0.2563(3) 0.0337(9) Uani 1 1 d . . .
C28 C -1.0274(4) -0.8368(3) -0.3015(3) 0.0396(10) Uani 1 1 d . . .
H28A H -1.0493 -0.8606 -0.3711 0.047 Uiso 1 1 calc R . .
H28B H -1.0815 -0.8099 -0.2867 0.047 Uiso 1 1 calc R . .
C29 C -0.9038(4) -0.7473(3) -0.2687(3) 0.0346(9) Uani 1 1 d . . .
H29A H -0.8513 -0.7709 -0.2919 0.042 Uiso 1 1 calc R . .
H29B H -0.8777 -0.7305 -0.1986 0.042 Uiso 1 1 calc R . .
C31 C -0.9404(4) -0.5571(3) -0.2393(3) 0.0335(9) Uani 1 1 d . . .
C32 C -0.9933(4) -0.5973(3) -0.1709(3) 0.0440(11) Uani 1 1 d . . .
H32A H -1.0029 -0.6644 -0.1590 0.053 Uiso 1 1 calc R . .
C33 C -1.0323(4) -0.5397(4) -0.1196(4) 0.0592(14) Uani 1 1 d . . .
H33A H -1.0688 -0.5677 -0.0724 0.071 Uiso 1 1 calc R . .
C34 C -1.0188(5) -0.4420(4) -0.1360(3) 0.0588(13) Uani 1 1 d . . .
H34A H -1.0473 -0.4034 -0.1015 0.071 Uiso 1 1 calc R . .
C35 C -0.9625(6) -0.4005(4) -0.2042(4) 0.0721(17) Uani 1 1 d . . .
H35A H -0.9504 -0.3325 -0.2152 0.087 Uiso 1 1 calc R . .
C36 C -0.9245(5) -0.4599(4) -0.2557(4) 0.0625(15) Uani 1 1 d . . .
H36A H -0.8872 -0.4325 -0.3027 0.075 Uiso 1 1 calc R . .
C37 C -0.7367(4) -0.5443(3) -0.2970(3) 0.0373(9) Uani 1 1 d . . .
C38 C -0.6572(4) -0.5213(4) -0.2113(4) 0.0628(14) Uani 1 1 d . . .
H38A H -0.6836 -0.5535 -0.1617 0.075 Uiso 1 1 calc R . .
C39 C -0.5401(5) -0.4524(4) -0.1959(5) 0.0751(17) Uani 1 1 d . . .
H39A H -0.4867 -0.4353 -0.1354 0.090 Uiso 1 1 calc R . .
C40 C -0.5005(5) -0.4085(4) -0.2669(5) 0.0708(16) Uani 1 1 d . . .
H40A H -0.4188 -0.3639 -0.2573 0.085 Uiso 1 1 calc R . .
C41 C -0.5781(5) -0.4287(5) -0.3518(4) 0.090(2) Uani 1 1 d . . .
H41A H -0.5509 -0.3954 -0.4006 0.107 Uiso 1 1 calc R . .
C42 C -0.6960(5) -0.4972(4) -0.3677(4) 0.0705(16) Uani 1 1 d . . .
H42A H -0.7494 -0.5119 -0.4277 0.085 Uiso 1 1 calc R . .
C43 C -0.9770(4) -0.6662(3) -0.4295(3) 0.0358(9) Uani 1 1 d . . .
C44 C -1.0870(4) -0.6688(4) -0.4510(3) 0.0550(13) Uani 1 1 d . . .
H44A H -1.1123 -0.6433 -0.4026 0.066 Uiso 1 1 calc R . .
C45 C -1.1586(5) -0.7081(5) -0.5420(4) 0.0706(16) Uani 1 1 d . . .
H45A H -1.2328 -0.7086 -0.5567 0.085 Uiso 1 1 calc R . .
C46 C -1.1239(5) -0.7465(4) -0.6117(3) 0.0569(13) Uani 1 1 d . . .
H46A H -1.1749 -0.7745 -0.6743 0.068 Uiso 1 1 calc R . .
C47 C -1.0156(5) -0.7453(4) -0.5925(3) 0.0539(13) Uani 1 1 d . . .
H47A H -0.9920 -0.7719 -0.6415 0.065 Uiso 1 1 calc R . .
C48 C -0.9415(4) -0.7047(3) -0.5008(3) 0.0444(10) Uani 1 1 d . . .
H48A H -0.8668 -0.7033 -0.4868 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.257(4) . ?
O1 Cd1 2.341(2) 2_335 ?
O1 Cd1 2.421(2) . ?
O2 C3 1.254(4) . ?
O2 Zn1 2.056(3) 2_335 ?
O25 C27 1.235(5) . ?
O25 Cd1 2.355(2) . ?
O26 C27 1.273(5) . ?
O26 Zn1 2.025(3) 2_335 ?
P6 C5 1.782(3) . ?
P6 C7 1.789(4) . ?
P6 C13 1.791(4) . ?
P6 C19 1.796(4) . ?
P30 C31 1.787(4) . ?
P30 C37 1.792(4) . ?
P30 C43 1.793(4) . ?
P30 C29 1.802(4) . ?
Cl1 Cd1 2.4763(11) . ?
Cl2 Cd1 2.5176(10) . ?
Cl3 Zn1 2.3314(12) . ?
Cl3 Cd1 2.7200(9) . ?
Cl4 Zn1 2.3100(11) . ?
Zn1 O26 2.025(3) 2_335 ?
Zn1 O2 2.056(3) 2_335 ?
Cd1 O1 2.341(2) 2_335 ?
C3 C4 1.508(5) . ?
C4 C5 1.525(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.379(6) . ?
C7 C12 1.405(6) . ?
C8 C9 1.382(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.378(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.333(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(5) . ?
C13 C18 1.382(6) . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.402(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.367(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(5) . ?
C19 C24 1.377(5) . ?
C20 C21 1.389(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.358(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C27 C28 1.524(5) . ?
C28 C29 1.501(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C36 1.366(6) . ?
C31 C32 1.376(5) . ?
C32 C33 1.381(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.381(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.400(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.371(6) . ?
C37 C42 1.374(6) . ?
C38 C39 1.372(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.356(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.357(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.378(7) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.391(5) . ?
C43 C44 1.396(6) . ?
C44 C45 1.371(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.364(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.383(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.390(6) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 Cd1 123.6(2) . 2_335 ?
C3 O1 Cd1 127.0(2) . . ?
Cd1 O1 Cd1 109.32(9) 2_335 . ?
C3 O2 Zn1 117.8(2) . 2_335 ?
C27 O25 Cd1 136.0(2) . . ?
C27 O26 Zn1 116.5(3) . 2_335 ?
C5 P6 C7 111.80(19) . . ?
C5 P6 C13 108.76(17) . . ?
C7 P6 C13 106.27(18) . . ?
C5 P6 C19 109.17(17) . . ?
C7 P6 C19 112.21(18) . . ?
C13 P6 C19 108.49(18) . . ?
C31 P30 C37 108.57(18) . . ?
C31 P30 C43 108.69(19) . . ?
C37 P30 C43 111.98(19) . . ?
C31 P30 C29 110.96(18) . . ?
C37 P30 C29 108.38(19) . . ?
C43 P30 C29 108.28(18) . . ?
Zn1 Cl3 Cd1 102.91(4) . . ?
O26 Zn1 O2 106.15(12) 2_335 2_335 ?
O26 Zn1 Cl4 99.11(8) 2_335 . ?
O2 Zn1 Cl4 107.24(8) 2_335 . ?
O26 Zn1 Cl3 118.45(10) 2_335 . ?
O2 Zn1 Cl3 113.95(8) 2_335 . ?
Cl4 Zn1 Cl3 110.50(4) . . ?
O1 Cd1 O25 90.82(9) 2_335 . ?
O1 Cd1 O1 70.68(9) 2_335 . ?
O25 Cd1 O1 82.88(9) . . ?
O1 Cd1 Cl1 158.78(6) 2_335 . ?
O25 Cd1 Cl1 91.80(7) . . ?
O1 Cd1 Cl1 88.76(6) . . ?
O1 Cd1 Cl2 90.63(6) 2_335 . ?
O25 Cd1 Cl2 88.55(7) . . ?
O1 Cd1 Cl2 159.21(6) . . ?
Cl1 Cd1 Cl2 110.49(4) . . ?
O1 Cd1 Cl3 82.51(6) 2_335 . ?
O25 Cd1 Cl3 171.63(7) . . ?
O1 Cd1 Cl3 90.12(6) . . ?
Cl1 Cd1 Cl3 92.64(4) . . ?
Cl2 Cd1 Cl3 96.53(3) . . ?
O2 C3 O1 124.8(3) . . ?
O2 C3 C4 116.2(3) . . ?
O1 C3 C4 119.0(3) . . ?
C3 C4 C5 111.9(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 P6 115.0(3) . . ?
C4 C5 H5A 108.5 . . ?
P6 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
P6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C8 C7 C12 119.9(4) . . ?
C8 C7 P6 122.0(3) . . ?
C12 C7 P6 118.0(3) . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 121.7(5) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C11 C12 C7 118.4(5) . . ?
C11 C12 H12A 120.8 . . ?
C7 C12 H12A 120.8 . . ?
C14 C13 C18 119.6(4) . . ?
C14 C13 P6 118.6(3) . . ?
C18 C13 P6 121.8(3) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C24 119.6(4) . . ?
C20 C19 P6 122.5(3) . . ?
C24 C19 P6 117.9(3) . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
O25 C27 O26 124.0(4) . . ?
O25 C27 C28 120.6(3) . . ?
O26 C27 C28 115.4(3) . . ?
C29 C28 C27 113.4(3) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 P30 113.2(3) . . ?
C28 C29 H29A 108.9 . . ?
P30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
P30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C36 C31 C32 120.4(4) . . ?
C36 C31 P30 117.6(3) . . ?
C32 C31 P30 122.0(3) . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35A 120.3 . . ?
C34 C35 H35A 120.3 . . ?
C31 C36 C35 120.5(4) . . ?
C31 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C38 C37 C42 118.3(4) . . ?
C38 C37 P30 118.2(3) . . ?
C42 C37 P30 123.4(4) . . ?
C37 C38 C39 121.0(5) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C40 C39 C38 120.2(6) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 119.6(5) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41A 119.7 . . ?
C42 C41 H41A 119.7 . . ?
C37 C42 C41 120.2(5) . . ?
C37 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C48 C43 C44 119.5(4) . . ?
C48 C43 P30 119.8(3) . . ?
C44 C43 P30 120.3(3) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 H46A 119.6 . . ?
C47 C46 H46A 119.6 . . ?
C46 C47 C48 119.4(4) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C47 C48 C43 119.8(4) . . ?
C47 C48 H48A 120.1 . . ?
C43 C48 H48A 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 927944'
#######################################################################
#
#                 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_shelxl
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 Cl2 O4 P2 Zn, 7(H2 O)'
_chemical_formula_sum            'C42 H52 Cl2 O11 P2 Zn'
_chemical_formula_weight         931.05


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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   13.1245(5)
_cell_length_b                   17.9402(6)
_cell_length_c                   18.6539(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4392.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9113
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      32.87

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7644
_exptl_absorpt_correction_T_max  0.9379
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.'

_exptl_special_details           
; 
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82904
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12257
_reflns_number_gt                11361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_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.

Besides the molecule of the complex, the unit cell contains 7 water molecules in the asymmetric unit, 
solvate water hydrogens were located from the difference Fourier map and refined isotropically, 
two water molecules being refined with geometrical constraints, without constraints unreasonable geometry was 
obtained:
DFIX     0.90   0.020 O1W H1WA
DFIX     0.90   0.020 O1W H1WB
DFIX     0.90   0.020 O6W H6WA
DFIX     0.90   0.020 O6W H6WB 
;

_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)+(0.0394P)²+1.1771P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_number_reflns         12257
_refine_ls_number_parameters     579
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_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
Zn1 Zn -0.092837(14) 1.033368(10) 0.250086(10) 0.01780(5) Uani 1 1 d . . .
Cl1 Cl -0.02357(4) 1.14824(3) 0.26826(3) 0.03325(11) Uani 1 1 d . . .
Cl2 Cl -0.25966(3) 1.05214(3) 0.22594(3) 0.03054(10) Uani 1 1 d . . .
O1 O -0.09099(11) 0.97882(8) 0.34035(7) 0.0274(3) Uani 1 1 d . . .
O2 O 0.07274(10) 0.94645(8) 0.33363(7) 0.0306(3) Uani 1 1 d . . .
C1 C -0.01177(14) 0.94649(9) 0.36261(9) 0.0196(3) Uani 1 1 d . . .
C2 C -0.02839(14) 0.90351(10) 0.43230(9) 0.0219(3) Uani 1 1 d . . .
H2A H -0.0751 0.9318 0.4639 0.026 Uiso 1 1 calc R . .
H2B H 0.0374 0.8976 0.4576 0.026 Uiso 1 1 calc R . .
C3 C -0.07403(13) 0.82627(9) 0.41620(9) 0.0180(3) Uani 1 1 d . . .
H3A H -0.0186 0.7903 0.4064 0.022 Uiso 1 1 calc R . .
H3B H -0.1179 0.8292 0.3731 0.022 Uiso 1 1 calc R . .
P4 P -0.14818(3) 0.79494(2) 0.49190(2) 0.01429(8) Uani 1 1 d . . .
C5 C -0.18004(12) 0.69855(9) 0.48210(9) 0.0170(3) Uani 1 1 d . . .
C6 C -0.17805(15) 0.66520(9) 0.41444(9) 0.0218(3) Uani 1 1 d . . .
H6A H -0.1528 0.6920 0.3742 0.026 Uiso 1 1 calc R . .
C7 C -0.21306(16) 0.59289(11) 0.40630(11) 0.0286(4) Uani 1 1 d . . .
H7A H -0.2119 0.5697 0.3605 0.034 Uiso 1 1 calc R . .
C8 C -0.24987(14) 0.55450(10) 0.46539(11) 0.0274(4) Uani 1 1 d . . .
H8A H -0.2748 0.5052 0.4596 0.033 Uiso 1 1 calc R . .
C9 C -0.25086(15) 0.58686(10) 0.53262(11) 0.0280(4) Uani 1 1 d . . .
H9A H -0.2754 0.5596 0.5727 0.034 Uiso 1 1 calc R . .
C10 C -0.21582(15) 0.65922(10) 0.54130(10) 0.0228(4) Uani 1 1 d . . .
H10A H -0.2162 0.6818 0.5874 0.027 Uiso 1 1 calc R . .
C11 C -0.26415(12) 0.84728(9) 0.49678(9) 0.0161(3) Uani 1 1 d . . .
C12 C -0.30195(13) 0.88429(9) 0.43637(9) 0.0194(3) Uani 1 1 d . . .
H12A H -0.2637 0.8852 0.3931 0.023 Uiso 1 1 calc R . .
C13 C -0.39606(14) 0.91970(10) 0.44019(10) 0.0240(4) Uani 1 1 d . . .
H13A H -0.4225 0.9445 0.3992 0.029 Uiso 1 1 calc R . .
C14 C -0.45130(13) 0.91903(10) 0.50323(11) 0.0246(4) Uani 1 1 d . . .
H14A H -0.5148 0.9443 0.5056 0.029 Uiso 1 1 calc R . .
C15 C -0.41478(14) 0.88171(10) 0.56316(10) 0.0241(4) Uani 1 1 d . . .
H15A H -0.4538 0.8808 0.6060 0.029 Uiso 1 1 calc R . .
C16 C -0.32117(14) 0.84578(10) 0.56036(9) 0.0205(3) Uani 1 1 d . . .
H16A H -0.2959 0.8203 0.6013 0.025 Uiso 1 1 calc R . .
C17 C -0.07308(13) 0.80990(9) 0.57047(8) 0.0170(3) Uani 1 1 d . . .
C18 C -0.07499(13) 0.87837(10) 0.60555(9) 0.0193(3) Uani 1 1 d . . .
H18A H -0.1239 0.9151 0.5926 0.023 Uiso 1 1 calc R . .
C19 C -0.00500(15) 0.89261(11) 0.65954(10) 0.0263(4) Uani 1 1 d . . .
H19A H -0.0058 0.9394 0.6834 0.032 Uiso 1 1 calc R . .
C20 C 0.06593(15) 0.83923(12) 0.67888(11) 0.0297(4) Uani 1 1 d . . .
H20A H 0.1136 0.8494 0.7159 0.036 Uiso 1 1 calc R . .
C21 C 0.06724(15) 0.77111(12) 0.64422(10) 0.0307(4) Uani 1 1 d . . .
H21A H 0.1156 0.7344 0.6579 0.037 Uiso 1 1 calc R . .
C22 C -0.00104(15) 0.75609(11) 0.58995(10) 0.0252(4) Uani 1 1 d . . .
H22A H 0.0008 0.7094 0.5659 0.030 Uiso 1 1 calc R . .
O23 O -0.02245(11) 0.98236(7) 0.17372(7) 0.0260(3) Uani 1 1 d . . .
O24 O -0.04391(10) 0.86251(8) 0.20441(7) 0.0260(3) Uani 1 1 d . . .
C23 C -0.00329(13) 0.91314(10) 0.16994(9) 0.0188(3) Uani 1 1 d . . .
C25 C 0.07891(17) 0.89583(10) 0.11506(11) 0.0291(4) Uani 1 1 d . . .
H25A H 0.1419 0.9225 0.1291 0.035 Uiso 1 1 calc R . .
H25B H 0.0570 0.9159 0.0681 0.035 Uiso 1 1 calc R . .
C26 C 0.10419(14) 0.81312(9) 0.10588(9) 0.0203(3) Uani 1 1 d . . .
H26A H 0.0404 0.7838 0.1035 0.024 Uiso 1 1 calc R . .
H26B H 0.1441 0.7954 0.1476 0.024 Uiso 1 1 calc R . .
P27 P 0.17688(3) 0.79968(2) 0.02468(2) 0.01471(8) Uani 1 1 d . . .
C28 C 0.29630(13) 0.84796(9) 0.03033(9) 0.0171(3) Uani 1 1 d . . .
C29 C 0.33768(14) 0.86616(9) 0.09697(9) 0.0207(3) Uani 1 1 d . . .
H29A H 0.3016 0.8550 0.1398 0.025 Uiso 1 1 calc R . .
C30 C 0.43281(14) 0.90099(11) 0.10012(10) 0.0254(4) Uani 1 1 d . . .
H30A H 0.4618 0.9134 0.1452 0.030 Uiso 1 1 calc R . .
C31 C 0.48455(14) 0.91730(11) 0.03775(11) 0.0276(4) Uani 1 1 d . . .
H31A H 0.5485 0.9420 0.0402 0.033 Uiso 1 1 calc R . .
C32 C 0.44447(14) 0.89806(10) -0.02863(10) 0.0240(4) Uani 1 1 d . . .
H32A H 0.4815 0.9086 -0.0712 0.029 Uiso 1 1 calc R . .
C33 C 0.35027(14) 0.86335(9) -0.03258(9) 0.0203(3) Uani 1 1 d . . .
H33A H 0.3225 0.8501 -0.0778 0.024 Uiso 1 1 calc R . .
C34 C 0.20319(12) 0.70370(9) 0.00743(8) 0.0163(3) Uani 1 1 d . . .
C35 C 0.20336(13) 0.65102(10) 0.06233(9) 0.0194(3) Uani 1 1 d . . .
H35A H 0.1833 0.6646 0.1095 0.023 Uiso 1 1 calc R . .
C36 C 0.23326(15) 0.57822(10) 0.04717(10) 0.0238(4) Uani 1 1 d . . .
H36A H 0.2345 0.5419 0.0842 0.029 Uiso 1 1 calc R . .
C37 C 0.26118(14) 0.55878(9) -0.02184(10) 0.0234(4) Uani 1 1 d . . .
H37A H 0.2814 0.5090 -0.0317 0.028 Uiso 1 1 calc R . .
C38 C 0.26021(14) 0.61089(10) -0.07709(10) 0.0234(4) Uani 1 1 d . . .
H38A H 0.2788 0.5966 -0.1244 0.028 Uiso 1 1 calc R . .
C39 C 0.23193(14) 0.68368(10) -0.06262(9) 0.0216(3) Uani 1 1 d . . .
H39A H 0.2319 0.7199 -0.0998 0.026 Uiso 1 1 calc R . .
C40 C 0.10243(13) 0.83530(9) -0.04797(9) 0.0169(3) Uani 1 1 d . . .
C41 C 0.11788(13) 0.90657(10) -0.07617(10) 0.0213(3) Uani 1 1 d . . .
H41A H 0.1733 0.9361 -0.0598 0.026 Uiso 1 1 calc R . .
C42 C 0.05270(15) 0.93388(11) -0.12770(10) 0.0255(4) Uani 1 1 d . . .
H42A H 0.0638 0.9821 -0.1473 0.031 Uiso 1 1 calc R . .
C43 C -0.02889(16) 0.89149(12) -0.15103(10) 0.0291(4) Uani 1 1 d . . .
H43A H -0.0743 0.9110 -0.1859 0.035 Uiso 1 1 calc R . .
C44 C -0.04449(16) 0.82059(12) -0.12358(12) 0.0320(4) Uani 1 1 d . . .
H44A H -0.1002 0.7914 -0.1401 0.038 Uiso 1 1 calc R . .
C45 C 0.02103(15) 0.79213(11) -0.07209(10) 0.0256(4) Uani 1 1 d . . .
H45A H 0.0105 0.7435 -0.0534 0.031 Uiso 1 1 calc R . .
O1W O 0.21406(13) 1.15299(10) 0.28970(9) 0.0393(4) Uani 1 1 d D . .
H1WB H 0.2377(18) 1.1079(10) 0.2822(13) 0.032(6) Uiso 1 1 d D . .
H1WA H 0.1496(14) 1.1538(17) 0.2885(16) 0.054(9) Uiso 1 1 d D . .
O2W O 0.12065(13) 0.79560(11) 0.30778(9) 0.0417(4) Uani 1 1 d . . .
H2WA H 0.076(3) 0.768(2) 0.2804(19) 0.078(11) Uiso 1 1 d . . .
H2WB H 0.111(3) 0.846(2) 0.313(2) 0.100(14) Uiso 1 1 d . . .
O3W O 0.30039(15) 0.74559(10) 0.25458(11) 0.0499(4) Uani 1 1 d . . .
H3WB H 0.307(3) 0.692(2) 0.263(2) 0.079(11) Uiso 1 1 d . . .
H3WA H 0.239(3) 0.763(2) 0.274(2) 0.087(12) Uiso 1 1 d . . .
O4W O 0.24691(14) 0.99855(10) 0.25798(10) 0.0436(4) Uani 1 1 d . . .
H4WB H 0.195(3) 0.9835(18) 0.2807(18) 0.064(10) Uiso 1 1 d . . .
H4WA H 0.291(3) 0.9659(19) 0.2689(17) 0.059(9) Uiso 1 1 d . . .
O5W O 0.39897(14) 0.88624(10) 0.28531(9) 0.0400(4) Uani 1 1 d . . .
H5WB H 0.388(3) 0.842(2) 0.273(2) 0.089(14) Uiso 1 1 d . . .
H5WA H 0.471(2) 0.8871(15) 0.2776(14) 0.039(7) Uiso 1 1 d . . .
O6W O -0.22491(11) 0.80396(9) 0.26102(8) 0.0337(3) Uani 1 1 d D . .
H6WB H -0.227(2) 0.7586(10) 0.2452(15) 0.043(7) Uiso 1 1 d D . .
H6WA H -0.1728(15) 0.8219(13) 0.2408(13) 0.036(7) Uiso 1 1 d D . .
O7W O -0.39232(12) 0.90366(11) 0.25291(11) 0.0451(4) Uani 1 1 d . . .
H7WB H -0.363(2) 0.9483(18) 0.2430(16) 0.057(8) Uiso 1 1 d . . .
H7WA H -0.354(3) 0.867(2) 0.249(2) 0.089(12) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O23 1.9288(12) . ?
Zn1 O1 1.9476(12) . ?
Zn1 Cl2 2.2605(5) . ?
Zn1 Cl1 2.2778(5) . ?
O1 C1 1.261(2) . ?
O2 C1 1.234(2) . ?
C1 C2 1.527(2) . ?
C2 C3 1.539(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 P4 1.8048(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
P4 C17 1.7864(17) . ?
P4 C5 1.7885(16) . ?
P4 C11 1.7906(17) . ?
C5 C10 1.392(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.385(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.399(2) . ?
C11 C16 1.403(2) . ?
C12 C13 1.391(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(2) . ?
C17 C22 1.399(2) . ?
C18 C19 1.387(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
O23 C23 1.269(2) . ?
O24 C23 1.234(2) . ?
C23 C25 1.519(2) . ?
C25 C26 1.530(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 P27 1.8063(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P27 C34 1.7855(16) . ?
P27 C40 1.7887(17) . ?
P27 C28 1.7937(17) . ?
C28 C29 1.395(2) . ?
C28 C33 1.398(2) . ?
C29 C30 1.398(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.394(2) . ?
C34 C39 1.407(2) . ?
C35 C36 1.393(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.392(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.384(2) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.394(2) . ?
C40 C41 1.397(2) . ?
C41 C42 1.377(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
O1W H1WB 0.877(16) . ?
O1W H1WA 0.846(18) . ?
O2W H2WA 0.92(4) . ?
O2W H2WB 0.92(4) . ?
O3W H3WB 0.98(4) . ?
O3W H3WA 0.94(4) . ?
O4W H4WB 0.84(4) . ?
O4W H4WA 0.85(3) . ?
O5W H5WB 0.84(4) . ?
O5W H5WA 0.96(3) . ?
O6W H6WB 0.866(17) . ?
O6W H6WA 0.845(17) . ?
O7W H7WB 0.91(3) . ?
O7W H7WA 0.83(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O23 Zn1 O1 113.21(5) . . ?
O23 Zn1 Cl2 112.79(5) . . ?
O1 Zn1 Cl2 105.02(4) . . ?
O23 Zn1 Cl1 110.37(4) . . ?
O1 Zn1 Cl1 108.72(5) . . ?
Cl2 Zn1 Cl1 106.34(2) . . ?
C1 O1 Zn1 121.74(11) . . ?
O2 C1 O1 126.68(16) . . ?
O2 C1 C2 120.06(16) . . ?
O1 C1 C2 113.26(15) . . ?
C1 C2 C3 110.12(14) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 P4 109.72(12) . . ?
C2 C3 H3A 109.7 . . ?
P4 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
P4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C17 P4 C5 110.98(8) . . ?
C17 P4 C11 110.40(8) . . ?
C5 P4 C11 108.27(8) . . ?
C17 P4 C3 107.31(8) . . ?
C5 P4 C3 110.32(8) . . ?
C11 P4 C3 109.56(8) . . ?
C10 C5 C6 120.40(15) . . ?
C10 C5 P4 119.20(13) . . ?
C6 C5 P4 120.13(13) . . ?
C7 C6 C5 119.61(17) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 119.59(18) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 121.07(17) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 119.74(18) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 C5 119.59(17) . . ?
C9 C10 H10A 120.2 . . ?
C5 C10 H10A 120.2 . . ?
C12 C11 C16 120.07(15) . . ?
C12 C11 P4 120.63(13) . . ?
C16 C11 P4 119.10(13) . . ?
C13 C12 C11 119.37(16) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C14 C13 C12 120.38(17) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 120.56(16) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 119.94(17) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 119.66(16) . . ?
C15 C16 H16A 120.2 . . ?
C11 C16 H16A 120.2 . . ?
C18 C17 C22 119.92(16) . . ?
C18 C17 P4 120.55(13) . . ?
C22 C17 P4 118.84(13) . . ?
C19 C18 C17 119.47(16) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C20 C19 C18 120.51(17) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 119.88(18) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 120.53(18) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C17 119.69(17) . . ?
C21 C22 H22A 120.2 . . ?
C17 C22 H22A 120.2 . . ?
C23 O23 Zn1 126.89(11) . . ?
O24 C23 O23 127.28(16) . . ?
O24 C23 C25 120.50(16) . . ?
O23 C23 C25 112.22(15) . . ?
C23 C25 C26 115.32(15) . . ?
C23 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C23 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 P27 109.75(11) . . ?
C25 C26 H26A 109.7 . . ?
P27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
P27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C34 P27 C40 108.28(8) . . ?
C34 P27 C28 107.90(7) . . ?
C40 P27 C28 110.45(8) . . ?
C34 P27 C26 112.46(8) . . ?
C40 P27 C26 107.40(8) . . ?
C28 P27 C26 110.35(8) . . ?
C29 C28 C33 120.28(16) . . ?
C29 C28 P27 120.36(13) . . ?
C33 C28 P27 119.26(13) . . ?
C28 C29 C30 119.33(16) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 119.97(17) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.87(17) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 119.79(17) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C28 119.73(17) . . ?
C32 C33 H33A 120.1 . . ?
C28 C33 H33A 120.1 . . ?
C35 C34 C39 120.61(15) . . ?
C35 C34 P27 121.45(12) . . ?
C39 C34 P27 117.74(12) . . ?
C36 C35 C34 119.15(16) . . ?
C36 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
C37 C36 C35 120.00(16) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 121.17(16) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C39 C38 C37 119.47(16) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C34 119.59(16) . . ?
C38 C39 H39A 120.2 . . ?
C34 C39 H39A 120.2 . . ?
C45 C40 C41 119.87(16) . . ?
C45 C40 P27 117.68(13) . . ?
C41 C40 P27 122.20(13) . . ?
C42 C41 C40 119.88(17) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C43 120.33(18) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 C44 120.16(18) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C44 C45 120.13(19) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C40 119.62(17) . . ?
C44 C45 H45A 120.2 . . ?
C40 C45 H45A 120.2 . . ?
H1WB O1W H1WA 111(3) . . ?
H2WA O2W H2WB 120(3) . . ?
H3WB O3W H3WA 111(3) . . ?
H4WB O4W H4WA 102(3) . . ?
H5WB O5W H5WA 99(3) . . ?
H6WB O6W H6WA 103(2) . . ?
H7WB O7W H7WA 115(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O23 Zn1 O1 C1 42.38(16) . . . . ?
Cl2 Zn1 O1 C1 165.86(13) . . . . ?
Cl1 Zn1 O1 C1 -80.65(14) . . . . ?
Zn1 O1 C1 O2 2.5(3) . . . . ?
Zn1 O1 C1 C2 -176.84(11) . . . . ?
O2 C1 C2 C3 -96.5(2) . . . . ?
O1 C1 C2 C3 82.89(19) . . . . ?
C1 C2 C3 P4 -152.53(13) . . . . ?
C2 C3 P4 C17 -47.21(14) . . . . ?
C2 C3 P4 C5 -168.23(11) . . . . ?
C2 C3 P4 C11 72.67(13) . . . . ?
C17 P4 C5 C10 46.29(16) . . . . ?
C11 P4 C5 C10 -75.03(16) . . . . ?
C3 P4 C5 C10 165.10(14) . . . . ?
C17 P4 C5 C6 -139.66(14) . . . . ?
C11 P4 C5 C6 99.03(15) . . . . ?
C3 P4 C5 C6 -20.85(17) . . . . ?
C10 C5 C6 C7 0.8(3) . . . . ?
P4 C5 C6 C7 -173.23(14) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C5 0.0(3) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
P4 C5 C10 C9 173.19(14) . . . . ?
C17 P4 C11 C12 138.90(13) . . . . ?
C5 P4 C11 C12 -99.43(14) . . . . ?
C3 P4 C11 C12 20.92(16) . . . . ?
C17 P4 C11 C16 -46.29(15) . . . . ?
C5 P4 C11 C16 75.38(15) . . . . ?
C3 P4 C11 C16 -164.26(13) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
P4 C11 C12 C13 175.07(13) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -1.4(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
P4 C11 C16 C15 -175.40(13) . . . . ?
C5 P4 C17 C18 -152.78(13) . . . . ?
C11 P4 C17 C18 -32.73(16) . . . . ?
C3 P4 C17 C18 86.62(15) . . . . ?
C5 P4 C17 C22 36.77(16) . . . . ?
C11 P4 C17 C22 156.82(14) . . . . ?
C3 P4 C17 C22 -83.83(16) . . . . ?
C22 C17 C18 C19 0.2(3) . . . . ?
P4 C17 C18 C19 -170.19(14) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C17 -0.8(3) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
P4 C17 C22 C21 170.96(16) . . . . ?
O1 Zn1 O23 C23 21.76(18) . . . . ?
Cl2 Zn1 O23 C23 -97.33(15) . . . . ?
Cl1 Zn1 O23 C23 143.88(14) . . . . ?
Zn1 O23 C23 O24 17.7(3) . . . . ?
Zn1 O23 C23 C25 -162.92(13) . . . . ?
O24 C23 C25 C26 1.0(3) . . . . ?
O23 C23 C25 C26 -178.37(17) . . . . ?
C23 C25 C26 P27 165.28(14) . . . . ?
C25 C26 P27 C34 -176.63(13) . . . . ?
C25 C26 P27 C40 -57.60(15) . . . . ?
C25 C26 P27 C28 62.84(15) . . . . ?
C34 P27 C28 C29 -100.92(14) . . . . ?
C40 P27 C28 C29 140.90(14) . . . . ?
C26 P27 C28 C29 22.30(16) . . . . ?
C34 P27 C28 C33 75.42(15) . . . . ?
C40 P27 C28 C33 -42.75(16) . . . . ?
C26 P27 C28 C33 -161.35(13) . . . . ?
C33 C28 C29 C30 1.0(2) . . . . ?
P27 C28 C29 C30 177.35(13) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C30 C31 C32 -1.5(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C31 C32 C33 C28 0.0(3) . . . . ?
C29 C28 C33 C32 -1.2(2) . . . . ?
P27 C28 C33 C32 -177.52(13) . . . . ?
C40 P27 C34 C35 -141.77(14) . . . . ?
C28 P27 C34 C35 98.68(15) . . . . ?
C26 P27 C34 C35 -23.25(17) . . . . ?
C40 P27 C34 C39 43.26(15) . . . . ?
C28 P27 C34 C39 -76.30(15) . . . . ?
C26 P27 C34 C39 161.77(13) . . . . ?
C39 C34 C35 C36 0.6(3) . . . . ?
P27 C34 C35 C36 -174.27(14) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C34 -0.9(3) . . . . ?
C35 C34 C39 C38 0.3(3) . . . . ?
P27 C34 C39 C38 175.28(14) . . . . ?
C34 P27 C40 C45 45.29(16) . . . . ?
C28 P27 C40 C45 163.23(14) . . . . ?
C26 P27 C40 C45 -76.39(15) . . . . ?
C34 P27 C40 C41 -140.43(14) . . . . ?
C28 P27 C40 C41 -22.49(17) . . . . ?
C26 P27 C40 C41 97.89(15) . . . . ?
C45 C40 C41 C42 0.0(3) . . . . ?
P27 C40 C41 C42 -174.19(14) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C43 C44 C45 C40 0.2(3) . . . . ?
C41 C40 C45 C44 -0.5(3) . . . . ?
P27 C40 C45 C44 173.93(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 927945'
#######################################################################
#
#                 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_shelxl



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H46 Cd Cl2 O4 P2, 2(H2 O)'
_chemical_formula_sum            'C54 H50 Cd Cl2 O6 P2'
_chemical_formula_weight         1040.18

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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_int_tables_number      13

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

_cell_length_a                   9.991(3)
_cell_length_b                   10.612(3)
_cell_length_c                   24.958(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.450(9)
_cell_angle_gamma                90.00
_cell_volume                     2562.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2490
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      23.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Smart Apex II '
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41302
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5026
_reflns_number_gt                3969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'


_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)+(0.1012P)²+0.1729P] 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         5026
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.162
_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
Cl1 Cl 0.87635(15) 0.51522(11) 0.16901(5) 0.0771(4) Uani 1 1 d . . .
O1 O 1.2013(4) 0.6823(3) 0.22615(14) 0.0776(10) Uani 1 1 d . . .
C1 C 1.1608(5) 0.7712(3) 0.19324(16) 0.0508(9) Uani 1 1 d . . .
Cd2 Cd 1.0000 0.64072(3) 0.2500 0.04973(18) Uani 1 2 d S . .
O2 O 1.0464(3) 0.8162(3) 0.18602(13) 0.0631(8) Uani 1 1 d . . .
C2 C 1.2651(4) 0.8188(4) 0.16340(16) 0.0485(9) Uani 1 1 d . . .
H2A H 1.3493 0.8410 0.1906 0.058 Uiso 1 1 calc R . .
H2B H 1.2871 0.7511 0.1410 0.058 Uiso 1 1 calc R . .
C3 C 1.2173(4) 0.9316(3) 0.12672(14) 0.0406(8) Uani 1 1 d . . .
H3 H 1.1242 0.9117 0.1045 0.049 Uiso 1 1 calc R . .
C5 C 1.2052(4) 1.0522(3) 0.15754(15) 0.0422(8) Uani 1 1 d . . .
C6 C 1.3146(5) 1.0983(4) 0.19782(16) 0.0546(10) Uani 1 1 d . . .
H6 H 1.3978 1.0544 0.2069 0.066 Uiso 1 1 calc R . .
C7 C 1.3011(5) 1.2100(4) 0.22489(19) 0.0701(12) Uani 1 1 d . . .
H7 H 1.3745 1.2402 0.2526 0.084 Uiso 1 1 calc R . .
C8 C 1.1794(6) 1.2756(5) 0.2107(2) 0.0819(15) Uani 1 1 d . . .
H8 H 1.1708 1.3516 0.2281 0.098 Uiso 1 1 calc R . .
C9 C 1.0706(5) 1.2292(4) 0.1711(2) 0.0749(14) Uani 1 1 d . . .
H9 H 0.9874 1.2731 0.1621 0.090 Uiso 1 1 calc R . .
C10 C 1.0830(4) 1.1181(4) 0.1444(2) 0.0576(10) Uani 1 1 d . . .
H10 H 1.0085 1.0875 0.1173 0.069 Uiso 1 1 calc R . .
P4 P 1.32480(9) 0.95678(8) 0.07788(4) 0.0364(2) Uani 1 1 d . . .
C11 C 1.3156(4) 0.8184(3) 0.03604(15) 0.0425(8) Uani 1 1 d . . .
C12 C 1.4314(4) 0.7703(3) 0.02307(17) 0.0495(9) Uani 1 1 d . . .
H12 H 1.5176 0.8062 0.0379 0.059 Uiso 1 1 calc R . .
C13 C 1.4185(5) 0.6679(4) -0.0124(2) 0.0607(11) Uani 1 1 d . . .
H13 H 1.4964 0.6352 -0.0215 0.073 Uiso 1 1 calc R . .
C14 C 1.2932(5) 0.6152(4) -0.0338(2) 0.0643(12) Uani 1 1 d . . .
H14 H 1.2859 0.5455 -0.0569 0.077 Uiso 1 1 calc R . .
C15 C 1.1784(5) 0.6631(4) -0.0218(2) 0.0660(12) Uani 1 1 d . . .
H15 H 1.0925 0.6273 -0.0374 0.079 Uiso 1 1 calc R . .
C16 C 1.1881(4) 0.7634(4) 0.01310(18) 0.0571(10) Uani 1 1 d . . .
H16 H 1.1091 0.7951 0.0216 0.068 Uiso 1 1 calc R . .
C17 C 1.5005(4) 0.9834(3) 0.11418(14) 0.0431(8) Uani 1 1 d . . .
C18 C 1.5617(4) 1.0987(4) 0.11384(17) 0.0530(9) Uani 1 1 d . . .
H18 H 1.5121 1.1638 0.0930 0.064 Uiso 1 1 calc R . .
C19 C 1.6964(5) 1.1201(5) 0.1440(2) 0.0746(14) Uani 1 1 d . . .
H19 H 1.7371 1.1989 0.1438 0.090 Uiso 1 1 calc R . .
C20 C 1.7686(5) 1.0223(6) 0.1744(2) 0.0788(15) Uani 1 1 d . . .
H20 H 1.8586 1.0358 0.1952 0.095 Uiso 1 1 calc R . .
C21 C 1.7100(5) 0.9050(6) 0.17452(19) 0.0725(14) Uani 1 1 d . . .
H21 H 1.7603 0.8398 0.1950 0.087 Uiso 1 1 calc R . .
C22 C 1.5748(4) 0.8845(4) 0.14374(18) 0.0557(10) Uani 1 1 d . . .
H22 H 1.5348 0.8052 0.1430 0.067 Uiso 1 1 calc R . .
C23 C 1.2588(3) 1.0867(3) 0.03325(14) 0.0382(7) Uani 1 1 d . . .
C24 C 1.2502(4) 1.2068(3) 0.05425(16) 0.0471(8) Uani 1 1 d . . .
H24 H 1.2783 1.2216 0.0921 0.057 Uiso 1 1 calc R . .
C25 C 1.1995(4) 1.3036(4) 0.01827(19) 0.0575(10) Uani 1 1 d . . .
H25 H 1.1942 1.3842 0.0322 0.069 Uiso 1 1 calc R . .
C26 C 1.1571(4) 1.2842(4) -0.03693(18) 0.0578(11) Uani 1 1 d . . .
H26 H 1.1216 1.3509 -0.0604 0.069 Uiso 1 1 calc R . .
C27 C 1.1663(4) 1.1673(4) -0.05834(18) 0.0567(10) Uani 1 1 d . . .
H27 H 1.1390 1.1543 -0.0964 0.068 Uiso 1 1 calc R . .
C28 C 1.2166(4) 1.0677(4) -0.02306(15) 0.0448(8) Uani 1 1 d . . .
H28 H 1.2220 0.9876 -0.0375 0.054 Uiso 1 1 calc R . .
O1W O 1.1268(11) 1.5250(7) 0.1045(3) 0.103(3) Uani 0.50 1 d P . .
O2W O 1.5000 1.5557(19) 0.2500 0.088(6) Uiso 0.25 2 d SP . .
O3W O 1.5965(18) 1.5748(16) 0.1904(8) 0.104(5) Uiso 0.25 1 d P . .
O4W O 1.503(4) 1.449(4) 0.1384(17) 0.118(12) Uiso 0.13 1 d P . .


_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
Cl1 Cd2 2.4778(12) . ?
O1 C1 1.250(5) . ?
O1 Cd2 2.279(3) . ?
C1 O2 1.210(5) . ?
C1 C2 1.511(5) . ?
Cd2 O1 2.279(3) 2_755 ?
Cd2 Cl1 2.4778(12) 2_755 ?
Cd2 O2 2.569(3) 2_755 ?
Cd2 O2 2.569(3) . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.514(5) . ?
C3 P4 1.834(3) . ?
C3 H3 0.9800 . ?
C5 C10 1.373(5) . ?
C5 C6 1.377(6) . ?
C6 C7 1.388(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
P4 C17 1.786(4) . ?
P4 C11 1.791(4) . ?
P4 C23 1.792(3) . ?
C11 C12 1.375(5) . ?
C11 C16 1.388(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.368(5) . ?
C17 C22 1.387(5) . ?
C18 C19 1.387(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.378(5) . ?
C23 C24 1.389(5) . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.352(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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
C1 O1 Cd2 98.9(3) . . ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 122.4(3) . . ?
O1 C1 C2 115.2(4) . . ?
O1 Cd2 O1 157.69(18) . 2_755 ?
O1 Cd2 Cl1 100.59(10) . . ?
O1 Cd2 Cl1 91.38(9) 2_755 . ?
O1 Cd2 Cl1 91.38(9) . 2_755 ?
O1 Cd2 Cl1 100.59(10) 2_755 2_755 ?
Cl1 Cd2 Cl1 114.97(6) . 2_755 ?
O1 Cd2 O2 109.27(12) . 2_755 ?
O1 Cd2 O2 52.38(11) 2_755 2_755 ?
Cl1 Cd2 O2 140.00(8) . 2_755 ?
Cl1 Cd2 O2 90.74(8) 2_755 2_755 ?
O1 Cd2 O2 52.38(11) . . ?
O1 Cd2 O2 109.27(12) 2_755 . ?
Cl1 Cd2 O2 90.75(8) . . ?
Cl1 Cd2 O2 140.00(8) 2_755 . ?
O2 Cd2 O2 87.11(14) 2_755 . ?
C1 O2 Cd2 86.1(2) . . ?
C3 C2 C1 114.3(3) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C5 114.5(3) . . ?
C2 C3 P4 111.7(2) . . ?
C5 C3 P4 110.4(2) . . ?
C2 C3 H3 106.6 . . ?
C5 C3 H3 106.6 . . ?
P4 C3 H3 106.6 . . ?
C10 C5 C6 119.3(4) . . ?
C10 C5 C3 119.2(4) . . ?
C6 C5 C3 121.5(3) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.2(4) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C17 P4 C11 109.04(17) . . ?
C17 P4 C23 110.87(16) . . ?
C11 P4 C23 108.13(17) . . ?
C17 P4 C3 110.53(16) . . ?
C11 P4 C3 108.34(16) . . ?
C23 P4 C3 109.85(16) . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 P4 121.2(3) . . ?
C16 C11 P4 119.6(3) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 120.0(4) . . ?
C18 C17 P4 121.5(3) . . ?
C22 C17 P4 118.5(3) . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 119.4(4) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 P4 119.5(3) . . ?
C24 C23 P4 121.3(3) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.4(4) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd2 O1 C1 O2 5.8(5) . . . . ?
Cd2 O1 C1 C2 -174.5(3) . . . . ?
C1 O1 Cd2 O1 -41.6(3) . . . 2_755 ?
C1 O1 Cd2 Cl1 79.7(3) . . . . ?
C1 O1 Cd2 Cl1 -164.5(3) . . . 2_755 ?
C1 O1 Cd2 O2 -73.2(3) . . . 2_755 ?
C1 O1 Cd2 O2 -2.9(2) . . . . ?
O1 C1 O2 Cd2 -5.1(4) . . . . ?
C2 C1 O2 Cd2 175.2(3) . . . . ?
O1 Cd2 O2 C1 3.0(2) . . . . ?
O1 Cd2 O2 C1 168.4(2) 2_755 . . . ?
Cl1 Cd2 O2 C1 -99.8(2) . . . . ?
Cl1 Cd2 O2 C1 32.4(3) 2_755 . . . ?
O2 Cd2 O2 C1 120.1(3) 2_755 . . . ?
O2 C1 C2 C3 3.5(6) . . . . ?
O1 C1 C2 C3 -176.2(4) . . . . ?
C1 C2 C3 C5 69.5(4) . . . . ?
C1 C2 C3 P4 -164.1(3) . . . . ?
C2 C3 C5 C10 -126.6(4) . . . . ?
P4 C3 C5 C10 106.3(4) . . . . ?
C2 C3 C5 C6 54.4(5) . . . . ?
P4 C3 C5 C6 -72.6(4) . . . . ?
C10 C5 C6 C7 0.2(6) . . . . ?
C3 C5 C6 C7 179.1(4) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C7 C8 C9 C10 -1.3(8) . . . . ?
C6 C5 C10 C9 0.3(6) . . . . ?
C3 C5 C10 C9 -178.7(4) . . . . ?
C8 C9 C10 C5 0.3(8) . . . . ?
C2 C3 P4 C17 -60.1(3) . . . . ?
C5 C3 P4 C17 68.6(3) . . . . ?
C2 C3 P4 C11 59.3(3) . . . . ?
C5 C3 P4 C11 -172.0(2) . . . . ?
C2 C3 P4 C23 177.2(3) . . . . ?
C5 C3 P4 C23 -54.1(3) . . . . ?
C17 P4 C11 C12 -17.9(4) . . . . ?
C23 P4 C11 C12 102.7(3) . . . . ?
C3 P4 C11 C12 -138.3(3) . . . . ?
C17 P4 C11 C16 166.5(3) . . . . ?
C23 P4 C11 C16 -72.8(3) . . . . ?
C3 P4 C11 C16 46.2(4) . . . . ?
C16 C11 C12 C13 -0.2(6) . . . . ?
P4 C11 C12 C13 -175.8(3) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C15 1.3(7) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C14 C15 C16 C11 0.8(7) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
P4 C11 C16 C15 175.7(4) . . . . ?
C11 P4 C17 C18 129.9(3) . . . . ?
C23 P4 C17 C18 10.9(4) . . . . ?
C3 P4 C17 C18 -111.1(3) . . . . ?
C11 P4 C17 C22 -50.9(3) . . . . ?
C23 P4 C17 C22 -169.9(3) . . . . ?
C3 P4 C17 C22 68.1(3) . . . . ?
C22 C17 C18 C19 -2.0(6) . . . . ?
P4 C17 C18 C19 177.2(3) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 0.8(8) . . . . ?
C19 C20 C21 C22 -0.4(8) . . . . ?
C18 C17 C22 C21 2.3(6) . . . . ?
P4 C17 C22 C21 -176.9(3) . . . . ?
C20 C21 C22 C17 -1.1(7) . . . . ?
C17 P4 C23 C28 117.6(3) . . . . ?
C11 P4 C23 C28 -1.9(3) . . . . ?
C3 P4 C23 C28 -119.9(3) . . . . ?
C17 P4 C23 C24 -61.9(3) . . . . ?
C11 P4 C23 C24 178.6(3) . . . . ?
C3 P4 C23 C24 60.5(3) . . . . ?
C28 C23 C24 C25 0.1(5) . . . . ?
P4 C23 C24 C25 179.6(3) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C27 -1.2(6) . . . . ?
C25 C26 C27 C28 1.4(6) . . . . ?
C24 C23 C28 C27 0.1(5) . . . . ?
P4 C23 C28 C27 -179.5(3) . . . . ?
C26 C27 C28 C23 -0.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 927946'
#######################################################################
#
#                 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_shelxl


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H106 Cu2 O12 P4, 2Cl, 9(H2 O)'
_chemical_formula_sum            'C126 H124 Cl2 Cu2 O21 P4'
_chemical_formula_weight         2296.11

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2

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

_cell_length_a                   12.2960(10)
_cell_length_b                   15.163(2)
_cell_length_c                   16.486(2)
_cell_angle_alpha                91.5870(10)
_cell_angle_beta                 95.4920(10)
_cell_angle_gamma                104.0800(10)
_cell_volume                     2963.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4601
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      20.11

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Smart ApexII'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22499
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11444
_reflns_number_gt                7054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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.
The crystal is composed of the copper containing cation with the charge 2+, 
which is in a special position in the centre of symmetry, 
two chlorine counter anions and 9 solvate water molecules per cation. 
Three water molecules in the asymmetric part have the occupancy of 0.5 and three sites are fully occupied. In spite of the room temperature measurement it appeared to be possible 
to find hydrogen atoms attached to 4 water molecules and to refine them 
with geometrical constraints. For two half-populated water molecules 
it was impossible to locate hydrogens, which results in alerts C: 
calc. and reported SumFormulastrings differ, reported F000 differs fromcalcd. 
The cinnamic acid residue coordinating copper atoms is disordered over 
two positions with nearly equal (0.46) occupancy. 
The following adp and geometrical constraints were applied to disordered
cinnamic acid and water molecules:
EADP  C2B C2C
EADP  C3b C3C
SADI 0.01 c1b c2b c1b c2c
SADI 0.01 c2b c3b c2c c3c
SADI 0.01 c3b c4b c3c c4c
SADI 0.01 c2b c4b c2c c4c
SADI 0.005  c4b c5b c5b c6b c6b c7b c7b c8b c8b c9b c9b c4b
SADI 0.005 c4c c5c c5c c6c c6c c7c c7c c8c c8c c9c C9c C4c
EADP c4b c4c
EADP c5b c5c
EADP c6b c6c
EADP c7b c7c
EADP c8b c8c
EADP c9b c9c
FLAT c4b c5b c6b c7b c8b c9b
FLAT c4c c5c c6c c7c c8c c9c
DFIX 0.9 0.001 o1w h1wa o1w h1wb o4w h4wa o4w h4wb o6w h6wa o6w h6wb
DFIX 0.9 0.001 o5w h5wa o5w h5wb
DFIX 1.5 0.01 h1wa h1wb h4wa h4wb h6wa h6wb h5wa h5wb
;

_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)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11444
_refine_ls_number_parameters     761
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_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 -0.1735(3) -0.4784(2) -0.08361(19) 0.0338(7) Uani 1 1 d . . .
C1A C 0.0670(3) -0.2229(2) 0.1196(2) 0.0401(8) Uani 1 1 d . . .
C2 C -0.2758(3) -0.4549(2) -0.1270(2) 0.0399(8) Uani 1 1 d . . .
H2A H -0.2608 -0.3893 -0.1301 0.048 Uiso 1 1 calc R . .
H2B H -0.3389 -0.4741 -0.0951 0.048 Uiso 1 1 calc R . .
C2A C 0.0060(3) -0.1487(2) 0.1367(2) 0.0397(8) Uani 1 1 d . . .
H2A1 H -0.0745 -0.1728 0.1233 0.048 Uiso 1 1 calc R . .
H2A2 H 0.0306 -0.0983 0.1024 0.048 Uiso 1 1 calc R . .
C3 C -0.3090(3) -0.4995(2) -0.21390(19) 0.0357(8) Uani 1 1 d . . .
H3 H -0.3055 -0.5632 -0.2111 0.043 Uiso 1 1 calc R . .
C3A C 0.0304(3) -0.1144(2) 0.22707(19) 0.0348(8) Uani 1 1 d . . .
H3A H 0.1123 -0.0918 0.2388 0.042 Uiso 1 1 calc R . .
C5 C -0.2295(3) -0.4562(2) -0.2747(2) 0.0399(8) Uani 1 1 d . . .
C6 C -0.1902(3) -0.3626(3) -0.2765(3) 0.0585(11) Uani 1 1 d . . .
H6 H -0.2143 -0.3248 -0.2405 0.070 Uiso 1 1 calc R . .
C6A C -0.0073(3) -0.1910(2) 0.28363(19) 0.0368(8) Uani 1 1 d . . .
C7 C -0.1164(4) -0.3249(3) -0.3304(3) 0.0761(14) Uani 1 1 d . . .
H7 H -0.0912 -0.2619 -0.3310 0.091 Uiso 1 1 calc R . .
C7A C 0.0716(3) -0.2117(2) 0.3413(2) 0.0467(9) Uani 1 1 d . . .
H7A H 0.1452 -0.1758 0.3479 0.056 Uiso 1 1 calc R . .
C8 C -0.0789(4) -0.3799(4) -0.3843(3) 0.0747(14) Uani 1 1 d . . .
H8 H -0.0288 -0.3546 -0.4212 0.090 Uiso 1 1 calc R . .
C8A C 0.0411(4) -0.2859(3) 0.3890(2) 0.0599(11) Uani 1 1 d . . .
H8A H 0.0943 -0.3003 0.4269 0.072 Uiso 1 1 calc R . .
C9 C -0.1171(4) -0.4717(4) -0.3819(3) 0.0733(13) Uani 1 1 d . . .
H9 H -0.0922 -0.5094 -0.4174 0.088 Uiso 1 1 calc R . .
C9A C -0.0675(4) -0.3378(3) 0.3800(3) 0.0680(13) Uani 1 1 d . . .
H9A H -0.0877 -0.3872 0.4124 0.082 Uiso 1 1 calc R . .
C10 C -0.1915(3) -0.5099(3) -0.3283(2) 0.0557(10) Uani 1 1 d . . .
H10 H -0.2166 -0.5729 -0.3282 0.067 Uiso 1 1 calc R . .
C10A C -0.1467(4) -0.3183(3) 0.3243(3) 0.0643(12) Uani 1 1 d . . .
H10A H -0.2207 -0.3532 0.3197 0.077 Uiso 1 1 calc R . .
C11 C -0.4671(3) -0.3835(2) -0.2382(2) 0.0477(9) Uani 1 1 d . . .
C11A C -0.1159(3) -0.2463(2) 0.2749(2) 0.0495(9) Uani 1 1 d . . .
H11A H -0.1689 -0.2348 0.2351 0.059 Uiso 1 1 calc R . .
C12 C -0.4403(4) -0.3296(3) -0.3035(3) 0.0686(12) Uani 1 1 d . . .
H12 H -0.4258 -0.3556 -0.3518 0.082 Uiso 1 1 calc R . .
C12A C 0.0114(3) 0.0333(2) 0.3439(2) 0.0419(9) Uani 1 1 d . . .
C13A C -0.0536(4) 0.0840(3) 0.3782(2) 0.0588(11) Uani 1 1 d . . .
H13A H -0.1230 0.0857 0.3512 0.071 Uiso 1 1 calc R . .
C14 C -0.4349(4) -0.2375(4) -0.2974(4) 0.0882(16) Uani 1 1 d . . .
H14 H -0.4172 -0.2017 -0.3415 0.106 Uiso 1 1 calc R . .
C14A C -0.0169(5) 0.1316(3) 0.4516(3) 0.0718(13) Uani 1 1 d . . .
H14A H -0.0622 0.1642 0.4749 0.086 Uiso 1 1 calc R . .
C15 C -0.4557(5) -0.1990(3) -0.2262(4) 0.0925(17) Uani 1 1 d . . .
H15 H -0.4502 -0.1367 -0.2216 0.111 Uiso 1 1 calc R . .
C15A C 0.0854(5) 0.1314(3) 0.4902(3) 0.0683(13) Uani 1 1 d . . .
H15A H 0.1105 0.1648 0.5395 0.082 Uiso 1 1 calc R . .
C16 C -0.4848(4) -0.2520(3) -0.1611(4) 0.0833(15) Uani 1 1 d . . .
H16 H -0.5015 -0.2258 -0.1136 0.100 Uiso 1 1 calc R . .
C16A C 0.1517(4) 0.0830(3) 0.4580(3) 0.0703(13) Uani 1 1 d . . .
H16A H 0.2214 0.0830 0.4854 0.084 Uiso 1 1 calc R . .
C17 C -0.4892(3) -0.3442(3) -0.1664(3) 0.0606(11) Uani 1 1 d . . .
H17 H -0.5068 -0.3797 -0.1220 0.073 Uiso 1 1 calc R . .
C17A C 0.1155(4) 0.0330(3) 0.3837(2) 0.0561(10) Uani 1 1 d . . .
H17A H 0.1609 -0.0001 0.3613 0.067 Uiso 1 1 calc R . .
C18 C -0.5102(3) -0.5540(3) -0.3410(2) 0.0442(9) Uani 1 1 d . . .
C18A C 0.0178(3) 0.0676(2) 0.1740(2) 0.0390(8) Uani 1 1 d . . .
C19 C -0.5864(3) -0.5218(3) -0.3930(2) 0.0603(11) Uani 1 1 d . . .
H19 H -0.6019 -0.4661 -0.3813 0.072 Uiso 1 1 calc R . .
C19A C 0.1250(3) 0.0804(2) 0.1493(2) 0.0521(10) Uani 1 1 d . . .
H19A H 0.1708 0.0428 0.1676 0.062 Uiso 1 1 calc R . .
C20 C -0.6386(4) -0.5742(4) -0.4625(3) 0.0803(15) Uani 1 1 d . . .
H20 H -0.6886 -0.5530 -0.4981 0.096 Uiso 1 1 calc R . .
C20A C 0.1643(3) 0.1486(3) 0.0979(2) 0.0580(11) Uani 1 1 d . . .
H20A H 0.2355 0.1558 0.0804 0.070 Uiso 1 1 calc R . .
C21 C -0.6172(5) -0.6568(4) -0.4791(3) 0.0858(17) Uani 1 1 d . . .
H21 H -0.6548 -0.6924 -0.5250 0.103 Uiso 1 1 calc R . .
C21A C 0.0976(4) 0.2061(2) 0.0725(2) 0.0540(10) Uani 1 1 d . . .
H21A H 0.1245 0.2526 0.0385 0.065 Uiso 1 1 calc R . .
C22 C -0.5418(5) -0.6872(3) -0.4296(3) 0.0822(15) Uani 1 1 d . . .
H22 H -0.5261 -0.7426 -0.4426 0.099 Uiso 1 1 calc R . .
C22A C -0.0068(4) 0.1952(3) 0.0970(3) 0.0633(12) Uani 1 1 d . . .
H22A H -0.0514 0.2340 0.0796 0.076 Uiso 1 1 calc R . .
C23 C -0.4883(4) -0.6371(3) -0.3604(3) 0.0638(11) Uani 1 1 d . . .
H23 H -0.4372 -0.6589 -0.3263 0.077 Uiso 1 1 calc R . .
C23A C -0.0470(4) 0.1266(3) 0.1479(2) 0.0602(11) Uani 1 1 d . . .
H23A H -0.1184 0.1198 0.1649 0.072 Uiso 1 1 calc R . .
C24 C -0.5387(3) -0.5641(2) -0.1698(2) 0.0417(8) Uani 1 1 d . . .
C24A C -0.1824(3) -0.0538(2) 0.2266(2) 0.0478(9) Uani 1 1 d . . .
C25 C -0.4984(3) -0.6274(3) -0.1258(2) 0.0526(10) Uani 1 1 d . . .
H25 H -0.4269 -0.6354 -0.1316 0.063 Uiso 1 1 calc R . .
C25A C -0.2372(4) -0.0615(3) 0.1492(3) 0.0664(12) Uani 1 1 d . . .
H25A H -0.1960 -0.0455 0.1050 0.080 Uiso 1 1 calc R . .
C26 C -0.5653(4) -0.6789(3) -0.0729(3) 0.0717(13) Uani 1 1 d . . .
H26 H -0.5376 -0.7207 -0.0421 0.086 Uiso 1 1 calc R . .
C26A C -0.3527(5) -0.0928(4) 0.1365(4) 0.0987(18) Uani 1 1 d . . .
H26A H -0.3894 -0.0967 0.0840 0.118 Uiso 1 1 calc R . .
C27 C -0.6706(4) -0.6694(3) -0.0654(3) 0.0755(14) Uani 1 1 d . . .
H27 H -0.7148 -0.7051 -0.0300 0.091 Uiso 1 1 calc R . .
C27A C -0.4142(5) -0.1182(4) 0.2016(6) 0.112(2) Uani 1 1 d . . .
H27A H -0.4921 -0.1399 0.1926 0.135 Uiso 1 1 calc R . .
C28 C -0.7123(4) -0.6080(3) -0.1092(3) 0.0722(13) Uani 1 1 d . . .
H28 H -0.7848 -0.6019 -0.1037 0.087 Uiso 1 1 calc R . .
C28A C -0.3625(5) -0.1120(4) 0.2778(5) 0.0957(18) Uani 1 1 d . . .
H28A H -0.4051 -0.1289 0.3211 0.115 Uiso 1 1 calc R . .
C29 C -0.6468(3) -0.5544(3) -0.1619(3) 0.0566(10) Uani 1 1 d . . .
H29 H -0.6749 -0.5121 -0.1917 0.068 Uiso 1 1 calc R . .
C29A C -0.2461(4) -0.0805(3) 0.2927(3) 0.0711(13) Uani 1 1 d . . .
H29A H -0.2105 -0.0770 0.3455 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.62350(13) 0.08767(14) 0.62863(10) 0.1262(6) Uani 1 1 d . . .
Cu1 Cu 0.02319(3) -0.41833(3) 0.04149(3) 0.03875(14) Uani 1 1 d . . .
O1 O -0.11549(18) -0.41957(14) -0.03164(13) 0.0385(5) Uani 1 1 d . . .
O1A O 0.0063(2) -0.29476(16) 0.08848(16) 0.0590(7) Uani 1 1 d . . .
O2 O -0.1570(2) -0.55468(15) -0.10033(15) 0.0500(7) Uani 1 1 d . . .
O2A O 0.1706(2) -0.20523(18) 0.13876(17) 0.0621(8) Uani 1 1 d . . .
O1B O 0.1129(2) -0.37660(18) -0.05010(19) 0.0589(7) Uani 1 1 d . A .
O2B O 0.0660(2) -0.5096(2) -0.12084(16) 0.0633(8) Uani 1 1 d . . .
P4 P -0.45638(7) -0.49906(6) -0.24252(5) 0.0377(2) Uani 1 1 d . . .
P4A P -0.03187(8) -0.01802(6) 0.24363(5) 0.0368(2) Uani 1 1 d . . .
C1B C 0.1092(3) -0.4267(4) -0.1137(3) 0.0593(12) Uani 1 1 d D . .
C2C C 0.1751(9) -0.3602(6) -0.1673(5) 0.0506(19) Uani 0.461(4) 1 d PD A 1
H2B1 H 0.2187 -0.3034 -0.1473 0.061 Uiso 0.461(4) 1 calc PR A 1
C3C C 0.1672(7) -0.3873(6) -0.2432(5) 0.0532(16) Uani 0.461(4) 1 d PD A 1
H3B H 0.1268 -0.4469 -0.2571 0.064 Uiso 0.461(4) 1 calc PR A 1
C4C C 0.2169(10) -0.3322(7) -0.3114(5) 0.057(2) Uani 0.461(4) 1 d PD A 1
C5C C 0.2207(15) -0.3782(11) -0.3844(7) 0.073(3) Uani 0.461(4) 1 d PD A 1
H5C H 0.1938 -0.4411 -0.3888 0.088 Uiso 0.461(4) 1 calc PR A 1
C6C C 0.263(3) -0.3338(16) -0.4511(12) 0.091(6) Uani 0.461(4) 1 d PD A 1
H6C H 0.2657 -0.3648 -0.5001 0.110 Uiso 0.461(4) 1 calc PR A 1
C7C C 0.302(4) -0.2401(19) -0.440(2) 0.104(5) Uani 0.461(4) 1 d PD A 1
H7C H 0.3310 -0.2076 -0.4832 0.125 Uiso 0.461(4) 1 calc PR A 1
C8C C 0.298(2) -0.1924(12) -0.3678(14) 0.093(5) Uani 0.461(4) 1 d PD A 1
H8C H 0.3233 -0.1292 -0.3640 0.112 Uiso 0.461(4) 1 calc PR A 1
C9C C 0.2578(13) -0.2385(8) -0.3014(11) 0.076(3) Uani 0.461(4) 1 d PD A 1
H9C H 0.2581 -0.2078 -0.2517 0.091 Uiso 0.461(4) 1 calc PR A 1
C2B C 0.1464(8) -0.4029(5) -0.1969(4) 0.0506(19) Uani 0.539(4) 1 d PD A 2
H2C H 0.1324 -0.4472 -0.2393 0.061 Uiso 0.539(4) 1 calc PR A 2
C3B C 0.1982(6) -0.3194(5) -0.2080(4) 0.0532(16) Uani 0.539(4) 1 d PD A 2
H3C H 0.2107 -0.2786 -0.1628 0.064 Uiso 0.539(4) 1 calc PR A 2
C4B C 0.2404(8) -0.2811(5) -0.2856(5) 0.057(2) Uani 0.539(4) 1 d PD A 2
C5B C 0.2349(12) -0.3366(9) -0.3548(6) 0.073(3) Uani 0.539(4) 1 d PD A 2
H5B H 0.2047 -0.3989 -0.3534 0.088 Uiso 0.539(4) 1 calc PR A 2
C6B C 0.274(2) -0.3011(14) -0.4260(9) 0.091(6) Uani 0.539(4) 1 d PD A 2
H6B H 0.2701 -0.3390 -0.4720 0.110 Uiso 0.539(4) 1 calc PR A 2
C7B C 0.318(4) -0.2081(15) -0.4276(18) 0.104(5) Uani 0.539(4) 1 d PD A 2
H7B H 0.3427 -0.1836 -0.4756 0.125 Uiso 0.539(4) 1 calc PR A 2
C8B C 0.326(2) -0.1509(10) -0.3593(11) 0.093(5) Uani 0.539(4) 1 d PD A 2
H8B H 0.3563 -0.0886 -0.3607 0.112 Uiso 0.539(4) 1 calc PR A 2
C9B C 0.2864(11) -0.1886(6) -0.2889(9) 0.076(3) Uani 0.539(4) 1 d PD A 2
H9B H 0.2913 -0.1508 -0.2426 0.091 Uiso 0.539(4) 1 calc PR A 2
O1W O 0.3177(3) -0.2540(3) 0.0291(3) 0.1112(13) Uani 1 1 d D . .
H1WA H 0.257(3) -0.285(4) -0.004(3) 0.167 Uiso 1 1 d D . .
H1WB H 0.300(4) -0.238(5) 0.0781(18) 0.167 Uiso 1 1 d D . .
O2W O 0.3990(5) 0.0415(4) 0.0588(3) 0.0762(18) Uani 0.50 1 d P . .
O3W O 0.4179(5) 0.0838(5) 0.5010(5) 0.102(3) Uani 0.50 1 d P . .
O4W O 0.3124(3) 0.7257(2) 0.2528(3) 0.0991(12) Uani 1 1 d D . .
H4WB H 0.328(5) 0.771(3) 0.291(3) 0.149 Uiso 1 1 d D . .
H4WA H 0.254(3) 0.728(4) 0.216(3) 0.149 Uiso 1 1 d D . .
O5W O 0.3177(3) -0.0414(2) 0.1933(2) 0.1007(12) Uani 1 1 d D . .
H5WA H 0.337(5) -0.019(3) 0.1450(15) 0.151 Uiso 1 1 d D . .
H5WB H 0.276(4) -0.0995(14) 0.187(3) 0.151 Uiso 1 1 d D . .
O6W O 0.3616(7) -0.1046(5) -0.0610(4) 0.095(2) Uani 0.50 1 d PD . .
H6WB H 0.367(11) -0.154(4) -0.034(5) 0.143 Uiso 0.50 1 d PD . .
H6WA H 0.355(10) -0.059(4) -0.027(4) 0.143 Uiso 0.50 1 d PD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.250(4) . ?
C1 O1 1.253(4) . ?
C1 C2 1.510(4) . ?
C1A O1A 1.228(4) . ?
C1A O2A 1.244(4) . ?
C1A C2A 1.529(4) . ?
C2 C3 1.542(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2A C3A 1.542(4) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3 C5 1.517(5) . ?
C3 P4 1.830(3) . ?
C3 H3 0.9800 . ?
C3A C6A 1.521(4) . ?
C3A P4A 1.832(3) . ?
C3A H3A 0.9800 . ?
C5 C10 1.374(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.368(6) . ?
C6 H6 0.9300 . ?
C6A C11A 1.386(5) . ?
C6A C7A 1.390(5) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C7A C8A 1.388(5) . ?
C7A H7A 0.9300 . ?
C8 C9 1.360(6) . ?
C8 H8 0.9300 . ?
C8A C9A 1.366(6) . ?
C8A H8A 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9 0.9300 . ?
C9A C10A 1.366(6) . ?
C9A H9A 0.9300 . ?
C10 H10 0.9300 . ?
C10A C11A 1.380(5) . ?
C10A H10A 0.9300 . ?
C11 C17 1.389(5) . ?
C11 C12 1.387(5) . ?
C11 P4 1.789(4) . ?
C11A H11A 0.9300 . ?
C12 C14 1.383(6) . ?
C12 H12 0.9300 . ?
C12A C13A 1.382(5) . ?
C12A C17A 1.383(5) . ?
C12A P4A 1.784(3) . ?
C13A C14A 1.371(5) . ?
C13A H13A 0.9300 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9300 . ?
C14A C15A 1.356(6) . ?
C14A H14A 0.9300 . ?
C15 C16 1.381(7) . ?
C15 H15 0.9300 . ?
C15A C16A 1.355(6) . ?
C15A H15A 0.9300 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9300 . ?
C16A C17A 1.397(5) . ?
C16A H16A 0.9300 . ?
C17 H17 0.9300 . ?
C17A H17A 0.9300 . ?
C18 C23 1.385(5) . ?
C18 C19 1.394(5) . ?
C18 P4 1.794(4) . ?
C18A C23A 1.386(5) . ?
C18A C19A 1.387(5) . ?
C18A P4A 1.791(3) . ?
C19 C20 1.383(6) . ?
C19 H19 0.9300 . ?
C19A C20A 1.380(5) . ?
C19A H19A 0.9300 . ?
C20 C21 1.367(7) . ?
C20 H20 0.9300 . ?
C20A C21A 1.383(5) . ?
C20A H20A 0.9300 . ?
C21 C22 1.349(7) . ?
C21 H21 0.9300 . ?
C21A C22A 1.356(5) . ?
C21A H21A 0.9300 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9300 . ?
C22A C23A 1.382(5) . ?
C22A H22A 0.9300 . ?
C23 H23 0.9300 . ?
C23A H23A 0.9300 . ?
C24 C25 1.375(5) . ?
C24 C29 1.390(5) . ?
C24 P4 1.803(4) . ?
C24A C25A 1.373(5) . ?
C24A C29A 1.413(5) . ?
C24A P4A 1.790(4) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9300 . ?
C25A C26A 1.377(7) . ?
C25A H25A 0.9300 . ?
C26 C27 1.354(6) . ?
C26 H26 0.9300 . ?
C26A C27A 1.382(8) . ?
C26A H26A 0.9300 . ?
C27 C28 1.360(6) . ?
C27 H27 0.9300 . ?
C27A C28A 1.342(8) . ?
C27A H27A 0.9300 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9300 . ?
C28A C29A 1.390(7) . ?
C28A H28A 0.9300 . ?
C29 H29 0.9300 . ?
C29A H29A 0.9300 . ?
Cu1 O2 1.965(2) 2_545 ?
Cu1 O2B 1.969(3) 2_545 ?
Cu1 O1B 1.982(3) . ?
Cu1 O1 1.988(2) . ?
Cu1 O1A 2.072(2) . ?
Cu1 Cu1 2.7028(8) 2_545 ?
O2 Cu1 1.965(2) 2_545 ?
O1B C1B 1.269(5) . ?
O2B C1B 1.237(5) . ?
O2B Cu1 1.970(3) 2_545 ?
C1B C2C 1.497(8) . ?
C1B C2B 1.512(7) . ?
C2C C3C 1.293(8) . ?
C2C H2B1 0.9300 . ?
C3C C4C 1.508(9) . ?
C3C H3B 0.9300 . ?
C4C C9C 1.385(8) . ?
C4C C5C 1.386(8) . ?
C5C C6C 1.383(8) . ?
C5C H5C 0.9300 . ?
C6C C7C 1.385(8) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.384(8) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.384(8) . ?
C8C H8C 0.9300 . ?
C9C H9C 0.9300 . ?
C2B C3B 1.298(7) . ?
C2B H2C 0.9300 . ?
C3B C4B 1.505(9) . ?
C3B H3C 0.9300 . ?
C4B C9B 1.384(6) . ?
C4B C5B 1.386(6) . ?
C5B C6B 1.382(6) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.384(7) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.384(7) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.384(7) . ?
C8B H8B 0.9300 . ?
C9B H9B 0.9300 . ?
O1W H1WA 0.9001(10) . ?
O1W H1WB 0.9000(11) . ?
O4W H4WB 0.8999(11) . ?
O4W H4WA 0.9000(10) . ?
O5W H5WA 0.9002(10) . ?
O5W H5WB 0.9001(10) . ?
O6W H6WB 0.9000(11) . ?
O6W H6WA 0.9000(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
O2 C1 O1 126.5(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 115.7(3) . . ?
O1A C1A O2A 127.0(3) . . ?
O1A C1A C2A 115.1(3) . . ?
O2A C1A C2A 117.8(3) . . ?
C1 C2 C3 113.5(3) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C1A C2A C3A 110.9(3) . . ?
C1A C2A H2A1 109.5 . . ?
C3A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
C3A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 108.1 . . ?
C5 C3 C2 113.2(3) . . ?
C5 C3 P4 113.9(2) . . ?
C2 C3 P4 107.3(2) . . ?
C5 C3 H3 107.4 . . ?
C2 C3 H3 107.4 . . ?
P4 C3 H3 107.4 . . ?
C6A C3A C2A 111.6(3) . . ?
C6A C3A P4A 113.0(2) . . ?
C2A C3A P4A 110.0(2) . . ?
C6A C3A H3A 107.3 . . ?
C2A C3A H3A 107.3 . . ?
P4A C3A H3A 107.3 . . ?
C10 C5 C6 117.9(3) . . ?
C10 C5 C3 120.2(3) . . ?
C6 C5 C3 121.9(3) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C11A C6A C7A 118.5(3) . . ?
C11A C6A C3A 122.0(3) . . ?
C7A C6A C3A 119.3(3) . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8A C7A C6A 120.2(4) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C9A C8A C7A 119.7(4) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C10A C9A C8A 121.1(4) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9 C10 C5 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C9A C10A C11A 119.4(4) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C17 C11 C12 119.4(4) . . ?
C17 C11 P4 120.4(3) . . ?
C12 C11 P4 119.7(3) . . ?
C10A C11A C6A 121.0(4) . . ?
C10A C11A H11A 119.5 . . ?
C6A C11A H11A 119.5 . . ?
C14 C12 C11 120.5(5) . . ?
C14 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13A C12A C17A 119.1(3) . . ?
C13A C12A P4A 119.3(3) . . ?
C17A C12A P4A 121.0(3) . . ?
C14A C13A C12A 120.6(4) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C15 C14 C12 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C12 C14 H14 120.1 . . ?
C15A C14A C13A 120.0(4) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C14A C15A C16A 120.9(4) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15A C16A C17A 120.2(4) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16 C17 C11 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C11 C17 H17 120.2 . . ?
C12A C17A C16A 119.2(4) . . ?
C12A C17A H17A 120.4 . . ?
C16A C17A H17A 120.4 . . ?
C23 C18 C19 119.3(4) . . ?
C23 C18 P4 118.8(3) . . ?
C19 C18 P4 121.2(3) . . ?
C23A C18A C19A 118.5(3) . . ?
C23A C18A P4A 120.7(3) . . ?
C19A C18A P4A 120.7(3) . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C20A C19A C18A 120.4(3) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C19A C20A C21A 119.8(4) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22A C21A C20A 120.4(4) . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21A C22A C23A 120.0(4) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C22A C23A C18A 120.8(4) . . ?
C22A C23A H23A 119.6 . . ?
C18A C23A H23A 119.6 . . ?
C25 C24 C29 119.7(4) . . ?
C25 C24 P4 120.6(3) . . ?
C29 C24 P4 119.6(3) . . ?
C25A C24A C29A 119.0(4) . . ?
C25A C24A P4A 120.9(3) . . ?
C29A C24A P4A 120.0(3) . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C24A C25A C26A 120.4(5) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A H25A 119.8 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25A C26A C27A 120.1(6) . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A H26A 119.9 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C28A C27A C26A 120.6(6) . . ?
C28A C27A H27A 119.7 . . ?
C26A C27A H27A 119.7 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27A C28A C29A 120.6(6) . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A H28A 119.7 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
C28A C29A C24A 119.2(5) . . ?
C28A C29A H29A 120.4 . . ?
C24A C29A H29A 120.4 . . ?
O2 Cu1 O2B 87.32(11) 2_545 2_545 ?
O2 Cu1 O1B 89.27(11) 2_545 . ?
O2B Cu1 O1B 165.49(11) 2_545 . ?
O2 Cu1 O1 166.34(9) 2_545 . ?
O2B Cu1 O1 91.39(11) 2_545 . ?
O1B Cu1 O1 88.61(10) . . ?
O2 Cu1 O1A 108.21(10) 2_545 . ?
O2B Cu1 O1A 94.21(12) 2_545 . ?
O1B Cu1 O1A 100.25(11) . . ?
O1 Cu1 O1A 85.45(9) . . ?
O2 Cu1 Cu1 89.98(7) 2_545 2_545 ?
O2B Cu1 Cu1 82.37(9) 2_545 2_545 ?
O1B Cu1 Cu1 83.53(9) . 2_545 ?
O1 Cu1 Cu1 76.38(6) . 2_545 ?
O1A Cu1 Cu1 161.38(8) . 2_545 ?
C1 O1 Cu1 131.2(2) . . ?
C1A O1A Cu1 138.4(3) . . ?
C1 O2 Cu1 115.9(2) . 2_545 ?
C1B O1B Cu1 122.6(3) . . ?
C1B O2B Cu1 125.7(3) . 2_545 ?
C11 P4 C18 111.35(18) . . ?
C11 P4 C24 110.77(17) . . ?
C18 P4 C24 106.49(16) . . ?
C11 P4 C3 108.15(16) . . ?
C18 P4 C3 112.77(16) . . ?
C24 P4 C3 107.25(16) . . ?
C12A P4A C24A 110.39(18) . . ?
C12A P4A C18A 106.71(15) . . ?
C24A P4A C18A 108.95(17) . . ?
C12A P4A C3A 111.01(16) . . ?
C24A P4A C3A 110.49(16) . . ?
C18A P4A C3A 109.18(15) . . ?
O2B C1B O1B 124.9(4) . . ?
O2B C1B C2C 133.7(5) . . ?
O1B C1B C2C 101.3(5) . . ?
O2B C1B C2B 104.3(5) . . ?
O1B C1B C2B 130.7(5) . . ?
C2C C1B C2B 30.3(4) . . ?
C3C C2C C1B 115.4(7) . . ?
C3C C2C H2B1 122.3 . . ?
C1B C2C H2B1 122.3 . . ?
C2C C3C C4C 126.7(8) . . ?
C2C C3C H3B 116.7 . . ?
C4C C3C H3B 116.7 . . ?
C9C C4C C5C 121.0(11) . . ?
C9C C4C C3C 121.2(9) . . ?
C5C C4C C3C 117.9(9) . . ?
C6C C5C C4C 122.4(13) . . ?
C6C C5C H5C 118.8 . . ?
C4C C5C H5C 118.8 . . ?
C5C C6C C7C 115(2) . . ?
C5C C6C H6C 122.3 . . ?
C7C C6C H6C 122.3 . . ?
C6C C7C C8C 123(3) . . ?
C6C C7C H7C 118.3 . . ?
C8C C7C H7C 118.3 . . ?
C9C C8C C7C 120(2) . . ?
C9C C8C H8C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C8C C9C C4C 117.7(13) . . ?
C8C C9C H9C 121.2 . . ?
C4C C9C H9C 121.2 . . ?
C3B C2B C1B 118.7(6) . . ?
C3B C2B H2C 120.6 . . ?
C1B C2B H2C 120.6 . . ?
C2B C3B C4B 127.3(7) . . ?
C2B C3B H3C 116.4 . . ?
C4B C3B H3C 116.4 . . ?
C9B C4B C5B 118.4(10) . . ?
C9B C4B C3B 120.1(8) . . ?
C5B C4B C3B 121.5(8) . . ?
C6B C5B C4B 121.3(12) . . ?
C6B C5B H5B 119.4 . . ?
C4B C5B H5B 119.4 . . ?
C5B C6B C7B 118.8(17) . . ?
C5B C6B H6B 120.6 . . ?
C7B C6B H6B 120.6 . . ?
C6B C7B C8B 121(2) . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C9B C8B C7B 118.4(16) . . ?
C9B C8B H8B 120.8 . . ?
C7B C8B H8B 120.8 . . ?
C4B C9B C8B 121.7(10) . . ?
C4B C9B H9B 119.1 . . ?
C8B C9B H9B 119.1 . . ?
H1WA O1W H1WB 112.9(12) . . ?
H4WB O4W H4WA 113.2(12) . . ?
H5WA O5W H5WB 111.7(12) . . ?
H6WB O6W H6WA 112.3(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -31.3(4) . . . . ?
O1 C1 C2 C3 151.3(3) . . . . ?
O1A C1A C2A C3A 125.2(3) . . . . ?
O2A C1A C2A C3A -54.4(4) . . . . ?
C1 C2 C3 C5 -73.4(4) . . . . ?
C1 C2 C3 P4 160.0(2) . . . . ?
C1A C2A C3A C6A -59.4(4) . . . . ?
C1A C2A C3A P4A 174.4(2) . . . . ?
C2 C3 C5 C10 134.7(3) . . . . ?
P4 C3 C5 C10 -102.4(3) . . . . ?
C2 C3 C5 C6 -43.2(4) . . . . ?
P4 C3 C5 C6 79.8(4) . . . . ?
C10 C5 C6 C7 0.5(6) . . . . ?
C3 C5 C6 C7 178.4(4) . . . . ?
C2A C3A C6A C11A -53.3(4) . . . . ?
P4A C3A C6A C11A 71.2(4) . . . . ?
C2A C3A C6A C7A 120.8(3) . . . . ?
P4A C3A C6A C7A -114.6(3) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C11A C6A C7A C8A -0.4(5) . . . . ?
C3A C6A C7A C8A -174.8(3) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C6A C7A C8A C9A -1.0(6) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C7A C8A C9A C10A 0.5(6) . . . . ?
C8 C9 C10 C5 -0.4(7) . . . . ?
C6 C5 C10 C9 -0.1(6) . . . . ?
C3 C5 C10 C9 -178.1(4) . . . . ?
C8A C9A C10A C11A 1.6(6) . . . . ?
C9A C10A C11A C6A -3.1(6) . . . . ?
C7A C6A C11A C10A 2.5(5) . . . . ?
C3A C6A C11A C10A 176.7(3) . . . . ?
C17 C11 C12 C14 0.3(6) . . . . ?
P4 C11 C12 C14 -172.1(3) . . . . ?
C17A C12A C13A C14A -1.5(6) . . . . ?
P4A C12A C13A C14A -173.4(3) . . . . ?
C11 C12 C14 C15 0.3(7) . . . . ?
C12A C13A C14A C15A 1.8(7) . . . . ?
C12 C14 C15 C16 -1.6(8) . . . . ?
C13A C14A C15A C16A -1.3(7) . . . . ?
C14 C15 C16 C17 2.3(8) . . . . ?
C14A C15A C16A C17A 0.5(7) . . . . ?
C15 C16 C17 C11 -1.7(7) . . . . ?
C12 C11 C17 C16 0.4(6) . . . . ?
P4 C11 C17 C16 172.8(3) . . . . ?
C13A C12A C17A C16A 0.8(6) . . . . ?
P4A C12A C17A C16A 172.6(3) . . . . ?
C15A C16A C17A C12A -0.3(6) . . . . ?
C23 C18 C19 C20 0.3(6) . . . . ?
P4 C18 C19 C20 -170.1(3) . . . . ?
C23A C18A C19A C20A -2.0(6) . . . . ?
P4A C18A C19A C20A -177.7(3) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C18A C19A C20A C21A 1.7(6) . . . . ?
C19 C20 C21 C22 -2.3(8) . . . . ?
C19A C20A C21A C22A -0.8(6) . . . . ?
C20 C21 C22 C23 2.2(8) . . . . ?
C20A C21A C22A C23A 0.2(7) . . . . ?
C21 C22 C23 C18 -0.8(7) . . . . ?
C19 C18 C23 C22 -0.5(6) . . . . ?
P4 C18 C23 C22 170.2(4) . . . . ?
C21A C22A C23A C18A -0.6(7) . . . . ?
C19A C18A C23A C22A 1.4(6) . . . . ?
P4A C18A C23A C22A 177.1(3) . . . . ?
C29 C24 C25 C26 -1.4(6) . . . . ?
P4 C24 C25 C26 -177.4(3) . . . . ?
C29A C24A C25A C26A 1.5(6) . . . . ?
P4A C24A C25A C26A 177.2(3) . . . . ?
C24 C25 C26 C27 1.6(7) . . . . ?
C24A C25A C26A C27A -1.2(8) . . . . ?
C25 C26 C27 C28 -0.8(7) . . . . ?
C25A C26A C27A C28A 0.7(9) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C26A C27A C28A C29A -0.6(9) . . . . ?
C27 C28 C29 C24 0.3(6) . . . . ?
C25 C24 C29 C28 0.6(6) . . . . ?
P4 C24 C29 C28 176.5(3) . . . . ?
C27A C28A C29A C24A 0.9(8) . . . . ?
C25A C24A C29A C28A -1.4(6) . . . . ?
P4A C24A C29A C28A -177.1(3) . . . . ?
O2 C1 O1 Cu1 2.0(5) . . . . ?
C2 C1 O1 Cu1 179.1(2) . . . . ?
O2 Cu1 O1 C1 2.2(6) 2_545 . . . ?
O2B Cu1 O1 C1 -82.2(3) 2_545 . . . ?
O1B Cu1 O1 C1 83.3(3) . . . . ?
O1A Cu1 O1 C1 -176.3(3) . . . . ?
Cu1 Cu1 O1 C1 -0.4(3) 2_545 . . . ?
O2A C1A O1A Cu1 -5.9(6) . . . . ?
C2A C1A O1A Cu1 174.7(2) . . . . ?
O2 Cu1 O1A C1A 30.6(4) 2_545 . . . ?
O2B Cu1 O1A C1A 119.1(4) 2_545 . . . ?
O1B Cu1 O1A C1A -62.1(4) . . . . ?
O1 Cu1 O1A C1A -149.8(4) . . . . ?
Cu1 Cu1 O1A C1A -162.3(3) 2_545 . . . ?
O1 C1 O2 Cu1 -2.5(5) . . . 2_545 ?
C2 C1 O2 Cu1 -179.6(2) . . . 2_545 ?
O2 Cu1 O1B C1B 98.8(3) 2_545 . . . ?
O2B Cu1 O1B C1B 22.4(6) 2_545 . . . ?
O1 Cu1 O1B C1B -67.7(3) . . . . ?
O1A Cu1 O1B C1B -152.9(3) . . . . ?
Cu1 Cu1 O1B C1B 8.7(3) 2_545 . . . ?
C17 C11 P4 C18 145.6(3) . . . . ?
C12 C11 P4 C18 -42.1(4) . . . . ?
C17 C11 P4 C24 27.3(4) . . . . ?
C12 C11 P4 C24 -160.4(3) . . . . ?
C17 C11 P4 C3 -90.0(3) . . . . ?
C12 C11 P4 C3 82.4(3) . . . . ?
C23 C18 P4 C11 167.4(3) . . . . ?
C19 C18 P4 C11 -22.2(4) . . . . ?
C23 C18 P4 C24 -71.8(3) . . . . ?
C19 C18 P4 C24 98.7(3) . . . . ?
C23 C18 P4 C3 45.6(4) . . . . ?
C19 C18 P4 C3 -144.0(3) . . . . ?
C25 C24 P4 C11 -140.1(3) . . . . ?
C29 C24 P4 C11 44.0(3) . . . . ?
C25 C24 P4 C18 98.7(3) . . . . ?
C29 C24 P4 C18 -77.3(3) . . . . ?
C25 C24 P4 C3 -22.3(3) . . . . ?
C29 C24 P4 C3 161.8(3) . . . . ?
C5 C3 P4 C11 -66.9(3) . . . . ?
C2 C3 P4 C11 59.2(3) . . . . ?
C5 C3 P4 C18 56.7(3) . . . . ?
C2 C3 P4 C18 -177.2(2) . . . . ?
C5 C3 P4 C24 173.6(2) . . . . ?
C2 C3 P4 C24 -60.3(3) . . . . ?
C13A C12A P4A C24A -34.7(3) . . . . ?
C17A C12A P4A C24A 153.6(3) . . . . ?
C13A C12A P4A C18A 83.6(3) . . . . ?
C17A C12A P4A C18A -88.2(3) . . . . ?
C13A C12A P4A C3A -157.6(3) . . . . ?
C17A C12A P4A C3A 30.7(3) . . . . ?
C25A C24A P4A C12A 154.3(3) . . . . ?
C29A C24A P4A C12A -30.0(3) . . . . ?
C25A C24A P4A C18A 37.4(3) . . . . ?
C29A C24A P4A C18A -146.9(3) . . . . ?
C25A C24A P4A C3A -82.5(3) . . . . ?
C29A C24A P4A C3A 93.1(3) . . . . ?
C23A C18A P4A C12A -87.9(3) . . . . ?
C19A C18A P4A C12A 87.7(3) . . . . ?
C23A C18A P4A C24A 31.3(3) . . . . ?
C19A C18A P4A C24A -153.1(3) . . . . ?
C23A C18A P4A C3A 152.1(3) . . . . ?
C19A C18A P4A C3A -32.3(3) . . . . ?
C6A C3A P4A C12A 62.7(3) . . . . ?
C2A C3A P4A C12A -171.8(2) . . . . ?
C6A C3A P4A C24A -60.1(3) . . . . ?
C2A C3A P4A C24A 65.4(3) . . . . ?
C6A C3A P4A C18A -179.9(2) . . . . ?
C2A C3A P4A C18A -54.5(3) . . . . ?
Cu1 O2B C1B O1B 7.7(6) 2_545 . . . ?
Cu1 O2B C1B C2C -177.4(6) 2_545 . . . ?
Cu1 O2B C1B C2B -168.9(4) 2_545 . . . ?
Cu1 O1B C1B O2B -12.4(5) . . . . ?
Cu1 O1B C1B C2C 171.4(5) . . . . ?
Cu1 O1B C1B C2B 163.2(5) . . . . ?
O2B C1B C2C C3C 17.5(13) . . . . ?
O1B C1B C2C C3C -166.8(8) . . . . ?
C2B C1B C2C C3C 0.9(9) . . . . ?
C1B C2C C3C C4C 175.0(8) . . . . ?
C2C C3C C4C C9C -13.6(18) . . . . ?
C2C C3C C4C C5C 166.1(13) . . . . ?
C9C C4C C5C C6C -1.2(17) . . . . ?
C3C C4C C5C C6C 179.1(15) . . . . ?
C4C C5C C6C C7C 0(2) . . . . ?
C5C C6C C7C C8C 0(5) . . . . ?
C6C C7C C8C C9C 2(5) . . . . ?
C7C C8C C9C C4C -3(4) . . . . ?
C5C C4C C9C C8C 3(3) . . . . ?
C3C C4C C9C C8C -177.7(17) . . . . ?
O2B C1B C2B C3B -178.3(7) . . . . ?
O1B C1B C2B C3B 5.3(12) . . . . ?
C2C C1B C2B C3B -10.6(10) . . . . ?
C1B C2B C3B C4B -179.0(7) . . . . ?
C2B C3B C4B C9B 175.0(11) . . . . ?
C2B C3B C4B C5B -5.4(15) . . . . ?
C9B C4B C5B C6B -0.4(13) . . . . ?
C3B C4B C5B C6B 179.9(12) . . . . ?
C4B C5B C6B C7B -0.5(19) . . . . ?
C5B C6B C7B C8B 1(4) . . . . ?
C6B C7B C8B C9B -1(4) . . . . ?
C5B C4B C9B C8B 1(2) . . . . ?
C3B C4B C9B C8B -179.7(15) . . . . ?
C7B C8B C9B C4B 0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 927947'
#######################################################################
#
#                 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_shelxl


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Cl2 O4 P2 Zn, 2(C2 H6 O)'
_chemical_formula_sum            'C36 H44 Cl2 O6 P2 Zn'
_chemical_formula_weight         770.92

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   13.451(2)
_cell_length_b                   12.557(2)
_cell_length_c                   22.015(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.216(2)
_cell_angle_gamma                90.00
_cell_volume                     3718.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.22


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7736
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17903
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4058
_reflns_number_gt                3587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    
'SHELXS-97 (Sheldrick, 2008), SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997), SCHAKAL (Keller, 1997)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 1997), WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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. 
The crystal structure was solved and refined in monoclinic space group C2/c, 
?-angle being equal 90.20. The symmetry check using equivalent reflections gave 
the value of R(sym)=0.53 for orthorhombic system and 0.03 for monoclinic system. 
The molecule is in a special position on a two-fold axis. The crystal contains 
one solvate ethanol molecule in the asymmetric part of the unit cell, 
which forms a strong hydrogen bond with the carbonyl oxygen atom with the 
following parameters O17-H17?O2, O17-H17 0.82 A, H17?O2 1.91 A, O2?O17 2.69 A, 
<O17-H17?O2 158.50.
Both phenyl rings are disordered over two positions with the occupancy ratio 
0.7:0.3 for both of them and refined with usual for disordered fragments
geometrical and ADP constraints:
EADP c11a c11b
EADP c12a c12b
EADP c13a c13b
EADP c14a c14b
EADP c15a c15b
EADP c16a c16b
EADP c5a c5b
EADp c6a c6b
EADP c7a c7b
EADP c8a c8b
EADP c9a c9b
EADP c10a c10b
FLAT 0.01 c5a c6a c7a c8a c9a c10a
FLAT 0.01 c5b c6b c7b c8b c9b c10b
DFIX 1.39 0.005 c5a c6a c6a c7a c7a c8a c8a c9a c9a c10a c10a c5a
DFIX 1.39 0.005 c5b c6b c6b c7b c7b c8b c8b c9b c9b c10b c10b c5b
FLAT 0.01 c11a c12a c13a c14a c15a c16a
FLAT 0.01 c11b c12b c13b c14b c15b c16b
DFIX 1.39 0.005 c11a c12a c12a c13a c13a c14a c14a c15a c15a c16a c16a c11a
DFIX 1.39 0.005 c11b c12b c12b c13b c13b c14b c14b c15b c15b c16b c16b c11b
DFIX 1.5 0.005 c17 c18
SADI 0.005 P4 C5a P4 C5b
SADI 0.005 P4 C11a P4 c11b
;

_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)+(0.0687P)²+5.0719P] 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         4058
_refine_ls_number_parameters     253
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.015
_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
Zn1 Zn 1.0000 0.50592(3) 0.2500 0.04033(14) Uani 1 2 d S . .
Cl1 Cl 0.95429(6) 0.42552(6) 0.16399(4) 0.0632(2) Uani 1 1 d . . .
C1 C 1.18211(19) 0.59053(19) 0.20538(11) 0.0433(5) Uani 1 1 d . . .
O1 O 1.09993(13) 0.61720(13) 0.22906(8) 0.0451(4) Uani 1 1 d . . .
O2 O 1.21098(18) 0.49887(15) 0.19857(11) 0.0635(6) Uani 1 1 d . . .
C2 C 1.2469(2) 0.6825(2) 0.18488(14) 0.0515(6) Uani 1 1 d . . .
H2A H 1.2503 0.6810 0.1409 0.062 Uiso 1 1 calc R . .
H2B H 1.3137 0.6707 0.2003 0.062 Uiso 1 1 calc R . .
C3 C 1.21402(19) 0.7935(2) 0.20422(13) 0.0476(6) Uani 1 1 d . A .
H3A H 1.2678 0.8424 0.1951 0.057 Uiso 1 1 calc R . .
H3B H 1.2061 0.7929 0.2480 0.057 Uiso 1 1 calc R . .
P4 P 1.10128(5) 0.84763(5) 0.17146(3) 0.03802(16) Uani 1 1 d D . .
C4 C 0.99099(17) 0.82191(19) 0.21593(10) 0.0375(5) Uani 1 1 d . . .
H4A H 0.9415 0.8756 0.2064 0.045 Uiso 1 1 calc R . .
H4B H 0.9640 0.7533 0.2042 0.045 Uiso 1 1 calc R . .
C5A C 1.0882(14) 0.7802(13) 0.0996(4) 0.0502(13) Uani 0.288(7) 1 d PD A 1
C6A C 1.027(2) 0.6951(15) 0.0841(15) 0.0644(13) Uani 0.288(7) 1 d PD A 1
H6AA H 0.9879 0.6704 0.1158 0.077 Uiso 0.288(7) 1 calc PR A 1
C7A C 1.0141(19) 0.640(2) 0.0299(12) 0.093(2) Uani 0.288(7) 1 d PD A 1
H7AA H 0.9713 0.5834 0.0227 0.111 Uiso 0.288(7) 1 calc PR A 1
C8A C 1.0780(15) 0.6875(15) -0.0115(13) 0.113(3) Uani 0.288(7) 1 d PD A 1
H8AA H 1.0774 0.6581 -0.0503 0.136 Uiso 0.288(7) 1 calc PR A 1
C9A C 1.1424(14) 0.7724(15) -0.0032(5) 0.111(3) Uani 0.288(7) 1 d PD A 1
H9AA H 1.1812 0.7970 -0.0351 0.133 Uiso 0.288(7) 1 calc PR A 1
C10A C 1.1481(12) 0.8200(13) 0.0536(5) 0.0805(18) Uani 0.288(7) 1 d PD A 1
H10A H 1.1909 0.8769 0.0607 0.097 Uiso 0.288(7) 1 calc PR A 1
C5B C 1.0761(5) 0.8000(5) 0.09569(16) 0.0502(13) Uani 0.712(7) 1 d PD A 2
C6B C 1.0415(7) 0.6963(6) 0.0910(5) 0.0644(13) Uani 0.712(7) 1 d PD A 2
H6BA H 1.0298 0.6536 0.1248 0.077 Uiso 0.712(7) 1 calc PR A 2
C7B C 1.0257(7) 0.6612(7) 0.0321(4) 0.093(2) Uani 0.712(7) 1 d PD A 2
H7BA H 1.0025 0.5920 0.0271 0.111 Uiso 0.712(7) 1 calc PR A 2
C8B C 1.0414(6) 0.7204(6) -0.0200(4) 0.113(3) Uani 0.712(7) 1 d PD A 2
H8BA H 1.0292 0.6921 -0.0584 0.136 Uiso 0.712(7) 1 calc PR A 2
C9B C 1.0759(5) 0.8230(7) -0.0128(2) 0.111(3) Uani 0.712(7) 1 d PD A 2
H9BA H 1.0877 0.8653 -0.0467 0.133 Uiso 0.712(7) 1 calc PR A 2
C10B C 1.0930(5) 0.8632(5) 0.04476(18) 0.0805(18) Uani 0.712(7) 1 d PD A 2
H10B H 1.1159 0.9326 0.0495 0.097 Uiso 0.712(7) 1 calc PR A 2
C11A C 1.1139(6) 0.9902(2) 0.1683(4) 0.0401(10) Uani 0.689(13) 1 d PD A 1
C12A C 1.0367(5) 1.0611(4) 0.1790(4) 0.0614(18) Uani 0.689(13) 1 d PD A 1
H12A H 0.9744 1.0342 0.1889 0.074 Uiso 0.689(13) 1 calc PR A 1
C13A C 1.0491(5) 1.1705(5) 0.1754(4) 0.077(2) Uani 0.689(13) 1 d PD A 1
H13A H 0.9962 1.2164 0.1825 0.092 Uiso 0.689(13) 1 calc PR A 1
C14A C 1.1420(6) 1.2094(9) 0.1612(4) 0.0587(15) Uani 0.689(13) 1 d PD A 1
H14A H 1.1515 1.2827 0.1596 0.070 Uiso 0.689(13) 1 calc PR A 1
C15A C 1.2212(10) 1.1432(13) 0.1492(5) 0.0598(17) Uani 0.689(13) 1 d PD A 1
H15A H 1.2829 1.1706 0.1385 0.072 Uiso 0.689(13) 1 calc PR A 1
C16A C 1.2055(8) 1.0341(14) 0.1535(5) 0.0526(16) Uani 0.689(13) 1 d PD A 1
H16A H 1.2586 0.9885 0.1461 0.063 Uiso 0.689(13) 1 calc PR A 1
C11B C 1.1227(12) 0.9879(4) 0.1611(9) 0.0401(10) Uani 0.311(13) 1 d PD A 2
C12B C 1.0331(12) 1.0409(10) 0.1522(8) 0.0614(18) Uani 0.311(13) 1 d PD A 2
H12B H 0.9726 1.0052 0.1504 0.074 Uiso 0.311(13) 1 calc PR A 2
C13B C 1.0402(14) 1.1505(10) 0.1462(9) 0.077(2) Uani 0.311(13) 1 d PD A 2
H13B H 0.9811 1.1876 0.1402 0.092 Uiso 0.311(13) 1 calc PR A 2
C14B C 1.1267(15) 1.210(2) 0.1484(9) 0.0587(15) Uani 0.311(13) 1 d PD A 2
H14B H 1.1284 1.2835 0.1442 0.070 Uiso 0.311(13) 1 calc PR A 2
C15B C 1.211(3) 1.148(3) 0.1573(12) 0.0598(17) Uani 0.311(13) 1 d PD A 2
H15B H 1.2711 1.1839 0.1590 0.072 Uiso 0.311(13) 1 calc PR A 2
C16B C 1.2146(18) 1.038(3) 0.1640(14) 0.0526(16) Uani 0.311(13) 1 d PD A 2
H16B H 1.2737 1.0010 0.1699 0.063 Uiso 0.311(13) 1 calc PR A 2
O17 O 1.3351(3) 0.4131(4) 0.11680(15) 0.1315(16) Uani 1 1 d . . .
H17 H 1.2865 0.4370 0.1346 0.197 Uiso 1 1 calc R . .
C17 C 1.3127(5) 0.3981(6) 0.0585(3) 0.133(2) Uani 1 1 d D . .
H17A H 1.3132 0.3220 0.0508 0.159 Uiso 1 1 calc R . .
H17B H 1.3654 0.4292 0.0344 0.159 Uiso 1 1 calc R . .
C18 C 1.2186(5) 0.4403(8) 0.0363(3) 0.192(4) Uani 1 1 d D . .
H18A H 1.2062 0.4140 -0.0040 0.288 Uiso 1 1 calc R . .
H18B H 1.2216 0.5166 0.0354 0.288 Uiso 1 1 calc R . .
H18C H 1.1659 0.4180 0.0627 0.288 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9941(17) . ?
Zn1 O1 1.9941(17) 2_755 ?
Zn1 Cl1 2.2302(8) . ?
Zn1 Cl1 2.2302(8) 2_755 ?
C1 O2 1.224(3) . ?
C1 O1 1.269(3) . ?
C1 C2 1.517(3) . ?
C2 C3 1.523(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 P4 1.809(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
P4 C11B 1.800(4) . ?
P4 C11A 1.800(3) . ?
P4 C5B 1.803(3) . ?
P4 C5A 1.803(5) . ?
P4 C4 1.810(2) . ?
C4 C4 1.519(4) 2_755 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5A C10A 1.389(5) . ?
C5A C6A 1.389(5) . ?
C6A C7A 1.388(5) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.388(5) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.385(5) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.388(5) . ?
C9A H9AA 0.9300 . ?
C10A H10A 0.9300 . ?
C5B C6B 1.387(4) . ?
C5B C10B 1.393(4) . ?
C6B C7B 1.385(4) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.384(5) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.378(5) . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.383(4) . ?
C9B H9BA 0.9300 . ?
C10B H10B 0.9300 . ?
C11A C12A 1.388(4) . ?
C11A C16A 1.390(4) . ?
C12A C13A 1.386(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.379(4) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.377(4) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.390(4) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C11B C16B 1.388(5) . ?
C11B C12B 1.389(5) . ?
C12B C13B 1.386(5) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.383(5) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.384(5) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.390(5) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
O17 C17 1.330(7) . ?
O17 H17 0.8200 . ?
C17 C18 1.455(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 Zn1 O1 91.02(10) . 2_755 ?
O1 Zn1 Cl1 107.75(6) . . ?
O1 Zn1 Cl1 109.24(6) 2_755 . ?
O1 Zn1 Cl1 109.24(6) . 2_755 ?
O1 Zn1 Cl1 107.75(6) 2_755 2_755 ?
Cl1 Zn1 Cl1 126.17(5) . 2_755 ?
O2 C1 O1 125.1(2) . . ?
O2 C1 C2 119.8(2) . . ?
O1 C1 C2 115.1(2) . . ?
C1 O1 Zn1 119.93(16) . . ?
C1 C2 C3 116.5(2) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 P4 118.4(2) . . ?
C2 C3 H3A 107.7 . . ?
P4 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
P4 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C11B P4 C11A 6.4(9) . . ?
C11B P4 C5B 103.7(7) . . ?
C11A P4 C5B 108.1(3) . . ?
C11B P4 C5A 111.3(8) . . ?
C11A P4 C5A 116.2(6) . . ?
C5B P4 C5A 9.8(8) . . ?
C11B P4 C3 106.5(5) . . ?
C11A P4 C3 108.1(2) . . ?
C5B P4 C3 113.5(2) . . ?
C5A P4 C3 104.6(7) . . ?
C11B P4 C4 112.0(6) . . ?
C11A P4 C4 106.0(3) . . ?
C5B P4 C4 106.9(2) . . ?
C5A P4 C4 108.3(5) . . ?
C3 P4 C4 113.88(11) . . ?
C4 C4 P4 114.0(2) 2_755 . ?
C4 C4 H4A 108.8 2_755 . ?
P4 C4 H4A 108.8 . . ?
C4 C4 H4B 108.8 2_755 . ?
P4 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C10A C5A C6A 116.2(15) . . ?
C10A C5A P4 114.5(8) . . ?
C6A C5A P4 129.3(15) . . ?
C7A C6A C5A 132(3) . . ?
C7A C6A H6AA 114.1 . . ?
C5A C6A H6AA 114.1 . . ?
C8A C7A C6A 106(3) . . ?
C8A C7A H7AA 127.0 . . ?
C6A C7A H7AA 127.0 . . ?
C9A C8A C7A 129(2) . . ?
C9A C8A H8AA 115.4 . . ?
C7A C8A H8AA 115.4 . . ?
C8A C9A C10A 118.9(17) . . ?
C8A C9A H9AA 120.6 . . ?
C10A C9A H9AA 120.6 . . ?
C9A C10A C5A 118.1(11) . . ?
C9A C10A H10A 120.9 . . ?
C5A C10A H10A 120.9 . . ?
C6B C5B C10B 122.1(5) . . ?
C6B C5B P4 116.2(5) . . ?
C10B C5B P4 121.7(4) . . ?
C7B C6B C5B 114.7(8) . . ?
C7B C6B H6BA 122.6 . . ?
C5B C6B H6BA 122.6 . . ?
C8B C7B C6B 125.6(8) . . ?
C8B C7B H7BA 117.2 . . ?
C6B C7B H7BA 117.2 . . ?
C9B C8B C7B 117.3(7) . . ?
C9B C8B H8BA 121.4 . . ?
C7B C8B H8BA 121.4 . . ?
C8B C9B C10B 120.1(6) . . ?
C8B C9B H9BA 119.9 . . ?
C10B C9B H9BA 119.9 . . ?
C9B C10B C5B 120.2(5) . . ?
C9B C10B H10B 119.9 . . ?
C5B C10B H10B 119.9 . . ?
C12A C11A C16A 116.8(8) . . ?
C12A C11A P4 124.1(5) . . ?
C16A C11A P4 119.1(9) . . ?
C13A C12A C11A 122.4(5) . . ?
C13A C12A H12A 118.8 . . ?
C11A C12A H12A 118.8 . . ?
C14A C13A C12A 118.3(8) . . ?
C14A C13A H13A 120.9 . . ?
C12A C13A H13A 120.9 . . ?
C15A C14A C13A 122.1(11) . . ?
C15A C14A H14A 118.9 . . ?
C13A C14A H14A 118.9 . . ?
C14A C15A C16A 117.7(15) . . ?
C14A C15A H15A 121.2 . . ?
C16A C15A H15A 121.2 . . ?
C11A C16A C15A 122.8(14) . . ?
C11A C16A H16A 118.6 . . ?
C15A C16A H16A 118.6 . . ?
C16B C11B C12B 124.1(19) . . ?
C16B C11B P4 125.5(19) . . ?
C12B C11B P4 110.4(9) . . ?
C13B C12B C11B 115.4(12) . . ?
C13B C12B H12B 122.3 . . ?
C11B C12B H12B 122.3 . . ?
C14B C13B C12B 126(2) . . ?
C14B C13B H13B 116.9 . . ?
C12B C13B H13B 116.9 . . ?
C13B C14B C15B 113(3) . . ?
C13B C14B H14B 123.5 . . ?
C15B C14B H14B 123.5 . . ?
C14B C15B C16B 127(4) . . ?
C14B C15B H15B 116.5 . . ?
C16B C15B H15B 116.5 . . ?
C11B C16B C15B 114(3) . . ?
C11B C16B H16B 122.8 . . ?
C15B C16B H16B 122.8 . . ?
C17 O17 H17 109.5 . . ?
O17 C17 C18 117.9(6) . . ?
O17 C17 H17A 107.8 . . ?
C18 C17 H17A 107.8 . . ?
O17 C17 H17B 107.8 . . ?
C18 C17 H17B 107.8 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 O1 Zn1 -6.9(4) . . . . ?
C2 C1 O1 Zn1 173.30(18) . . . . ?
O1 Zn1 O1 C1 -173.0(2) 2_755 . . . ?
Cl1 Zn1 O1 C1 -62.38(19) . . . . ?
Cl1 Zn1 O1 C1 77.80(19) 2_755 . . . ?
O2 C1 C2 C3 -170.2(3) . . . . ?
O1 C1 C2 C3 9.6(4) . . . . ?
C1 C2 C3 P4 -68.4(3) . . . . ?
C2 C3 P4 C11B -143.6(7) . . . . ?
C2 C3 P4 C11A -150.0(3) . . . . ?
C2 C3 P4 C5B -30.1(3) . . . . ?
C2 C3 P4 C5A -25.6(5) . . . . ?
C2 C3 P4 C4 92.5(2) . . . . ?
C11B P4 C4 C4 -86.5(6) . . . 2_755 ?
C11A P4 C4 C4 -84.2(3) . . . 2_755 ?
C5B P4 C4 C4 160.6(2) . . . 2_755 ?
C5A P4 C4 C4 150.4(7) . . . 2_755 ?
C3 P4 C4 C4 34.49(13) . . . 2_755 ?
C11B P4 C5A C10A 35.6(15) . . . . ?
C11A P4 C5A C10A 40.1(14) . . . . ?
C5B P4 C5A C10A 76(4) . . . . ?
C3 P4 C5A C10A -79.0(12) . . . . ?
C4 P4 C5A C10A 159.2(10) . . . . ?
C11B P4 C5A C6A -144.4(10) . . . . ?
C11A P4 C5A C6A -139.9(9) . . . . ?
C5B P4 C5A C6A -104(4) . . . . ?
C3 P4 C5A C6A 101.0(9) . . . . ?
C4 P4 C5A C6A -20.8(11) . . . . ?
C10A C5A C6A C7A 0.1(3) . . . . ?
P4 C5A C6A C7A -179.9(15) . . . . ?
C5A C6A C7A C8A 0.1(3) . . . . ?
C6A C7A C8A C9A -0.4(8) . . . . ?
C7A C8A C9A C10A 0.5(11) . . . . ?
C8A C9A C10A C5A -0.3(10) . . . . ?
C6A C5A C10A C9A 0.0(7) . . . . ?
P4 C5A C10A C9A 180.0(13) . . . . ?
C11B P4 C5B C6B -170.3(6) . . . . ?
C11A P4 C5B C6B -165.5(4) . . . . ?
C5A P4 C5B C6B 48(4) . . . . ?
C3 P4 C5B C6B 74.6(4) . . . . ?
C4 P4 C5B C6B -51.8(4) . . . . ?
C11B P4 C5B C10B 11.3(8) . . . . ?
C11A P4 C5B C10B 16.1(6) . . . . ?
C5A P4 C5B C10B -130(4) . . . . ?
C3 P4 C5B C10B -103.8(5) . . . . ?
C4 P4 C5B C10B 129.8(5) . . . . ?
C10B C5B C6B C7B 0.2(3) . . . . ?
P4 C5B C6B C7B -178.2(4) . . . . ?
C5B C6B C7B C8B -0.1(3) . . . . ?
C6B C7B C8B C9B 0.1(6) . . . . ?
C7B C8B C9B C10B -0.3(7) . . . . ?
C8B C9B C10B C5B 0.4(7) . . . . ?
C6B C5B C10B C9B -0.4(5) . . . . ?
P4 C5B C10B C9B 177.9(5) . . . . ?
C11B P4 C11A C12A 141(7) . . . . ?
C5B P4 C11A C12A 94.2(6) . . . . ?
C5A P4 C11A C12A 100.2(9) . . . . ?
C3 P4 C11A C12A -142.6(5) . . . . ?
C4 P4 C11A C12A -20.1(6) . . . . ?
C11B P4 C11A C16A -38(7) . . . . ?
C5B P4 C11A C16A -84.9(5) . . . . ?
C5A P4 C11A C16A -78.9(8) . . . . ?
C3 P4 C11A C16A 38.3(5) . . . . ?
C4 P4 C11A C16A 160.8(4) . . . . ?
C16A C11A C12A C13A -0.1(2) . . . . ?
P4 C11A C12A C13A -179.3(5) . . . . ?
C11A C12A C13A C14A -0.5(3) . . . . ?
C12A C13A C14A C15A 1.5(5) . . . . ?
C13A C14A C15A C16A -1.7(7) . . . . ?
C12A C11A C16A C15A -0.1(5) . . . . ?
P4 C11A C16A C15A 179.1(6) . . . . ?
C14A C15A C16A C11A 1.0(7) . . . . ?
C11A P4 C11B C16B 119(7) . . . . ?
C5B P4 C11B C16B -106.1(10) . . . . ?
C5A P4 C11B C16B -99.6(12) . . . . ?
C3 P4 C11B C16B 13.9(11) . . . . ?
C4 P4 C11B C16B 139.1(10) . . . . ?
C11A P4 C11B C12B -58(6) . . . . ?
C5B P4 C11B C12B 76.5(12) . . . . ?
C5A P4 C11B C12B 83.0(13) . . . . ?
C3 P4 C11B C12B -163.5(10) . . . . ?
C4 P4 C11B C12B -38.4(13) . . . . ?
C16B C11B C12B C13B -0.1(3) . . . . ?
P4 C11B C12B C13B 177.4(12) . . . . ?
C11B C12B C13B C14B -0.1(3) . . . . ?
C12B C13B C14B C15B 0.2(6) . . . . ?
C13B C14B C15B C16B -0.1(8) . . . . ?
C12B C11B C16B C15B 0.1(6) . . . . ?
P4 C11B C16B C15B -177.0(14) . . . . ?
C14B C15B C16B C11B 0.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 964968'
