# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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.
# 
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#  data retrieval see:
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#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_120108mengxt
_database_code_depnum_ccdc_archive 'CCDC 869853'
#TrackingRef '- cifdoc.cif'


_audit_creation_date             2012-01-10
_audit_creation_method           'WinGX routine CIF_UPDATE'

_chemical_formula_moiety         'C28 H27 Cl2 N2 O P Zn'
_chemical_formula_sum            'C28 H27 Cl2 N2 O P Zn'
_chemical_formula_weight         574.76
_chemical_absolute_configuration ad
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.3362(15)
_cell_length_b                   16.298(3)
_cell_length_c                   17.254(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2625.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8530
_cell_measurement_theta_min      3.3182
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7494
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_process_details   
;
Jacobson, R. (1998), Rigaku, Private communication
;

_diffrn_ambient_temperature      133.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'Saturn724 (4x4 bin mode)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            20723
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_reflns_number_total             5950
_reflns_number_gt                5014
_reflns_threshold_expression     >2\s(I)

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5950
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0988
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(12)
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.66

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C14 C 0.7565(4) 0.09733(18) 0.49466(16) 0.0212(6) Uani 1 d . . .
H14 H 0.8067 0.0498 0.478 0.025 Uiso 1 calc R . .
C16 C 0.7325(4) 0.2092(2) 0.58330(19) 0.0326(9) Uani 1 d . . .
H16 H 0.7666 0.2387 0.6271 0.039 Uiso 1 calc R . .
C13 C 0.6328(3) 0.1235(2) 0.45447(18) 0.0199(7) Uani 1 d . . .
C18 C 0.5596(4) 0.1923(2) 0.4815(2) 0.0268(8) Uani 1 d . . .
H18 H 0.4743 0.2095 0.4563 0.032 Uiso 1 calc R . .
C15 C 0.8039(4) 0.1408(2) 0.5581(2) 0.0333(9) Uani 1 d . . .
H15 H 0.8874 0.1231 0.5847 0.04 Uiso 1 calc R . .
C17 C 0.6096(4) 0.2356(2) 0.5445(2) 0.0291(8) Uani 1 d . . .
H17 H 0.5605 0.2834 0.5616 0.035 Uiso 1 calc R . .
Zn1 Zn 0.75559(4) 0.088326(19) 0.133916(18) 0.01833(10) Uani 1 d . . .
Cl2 Cl 0.53746(9) 0.05800(6) 0.08947(5) 0.0291(2) Uani 1 d . . .
Cl1 Cl 0.96444(9) 0.04615(6) 0.08420(5) 0.0268(2) Uani 1 d . . .
P1 P 0.58119(8) 0.07472(5) 0.36687(5) 0.01606(16) Uani 1 d . . .
N1 N 0.7563(3) 0.07383(14) 0.24972(12) 0.0165(5) Uani 1 d . . .
C22 C 0.0944(4) 0.0601(2) 0.3535(2) 0.0272(8) Uani 1 d . . .
H22 H -0.007 0.056 0.3506 0.033 Uiso 1 calc R . .
C6 C 0.7528(4) -0.00303(16) 0.27969(16) 0.0171(5) Uani 1 d . . .
C21 C 0.1627(4) 0.0526(2) 0.4255(2) 0.0243(8) Uani 1 d . . .
H21 H 0.108 0.0424 0.4709 0.029 Uiso 1 calc R . .
C19 C 0.3889(3) 0.07364(19) 0.3624(2) 0.0185(6) Uani 1 d . . .
C24 C 0.3216(4) 0.0793(2) 0.2906(2) 0.0260(8) Uani 1 d . . .
H24 H 0.3766 0.087 0.2448 0.031 Uiso 1 calc R . .
O1 O 0.7666(3) 0.21161(13) 0.11171(13) 0.0280(5) Uani 1 d . . .
C23 C 0.1726(4) 0.0735(2) 0.2864(2) 0.0314(9) Uani 1 d . . .
H23 H 0.1252 0.0787 0.2379 0.038 Uiso 1 calc R . .
C20 C 0.3094(4) 0.0602(2) 0.4301(2) 0.0205(7) Uani 1 d . . .
H20 H 0.3563 0.0563 0.4788 0.025 Uiso 1 calc R . .
C1 C 0.6679(3) -0.01715(19) 0.34633(18) 0.0179(6) Uani 1 d . . .
C3 C 0.7364(4) -0.15937(18) 0.35123(19) 0.0264(7) Uani 1 d . . .
H3 H 0.7326 -0.2122 0.3743 0.032 Uiso 1 calc R . .
C5 C 0.8297(3) -0.0708(2) 0.24728(19) 0.0223(7) Uani 1 d . . .
H5 H 0.8862 -0.0646 0.2018 0.027 Uiso 1 calc R . .
N2 N 0.6498(3) 0.12274(16) 0.28917(16) 0.0196(6) Uani 1 d . . .
C7 C 0.6739(3) 0.21006(19) 0.29459(18) 0.0189(7) Uani 1 d . . .
C8 C 0.8025(4) 0.2413(2) 0.3199(2) 0.0259(8) Uani 1 d . . .
H8 H 0.8806 0.2055 0.3301 0.031 Uiso 1 calc R . .
C9 C 0.8181(4) 0.3254(2) 0.3307(2) 0.0330(9) Uani 1 d . . .
H9 H 0.9061 0.347 0.3493 0.04 Uiso 1 calc R . .
C10 C 0.7052(4) 0.3774(2) 0.3142(2) 0.0307(9) Uani 1 d . . .
H10 H 0.7156 0.4348 0.3219 0.037 Uiso 1 calc R . .
C2 C 0.6610(3) -0.0947(2) 0.38275(16) 0.0183(6) Uani 1 d . . .
H2 H 0.6052 -0.1022 0.4283 0.022 Uiso 1 calc R . .
C12 C 0.5614(4) 0.2624(2) 0.2764(2) 0.0252(7) Uani 1 d . . .
H12 H 0.4738 0.241 0.257 0.03 Uiso 1 calc R . .
C28 C 0.6643(4) 0.2585(2) 0.0679(2) 0.0357(9) Uani 1 d . . .
H28A H 0.5848 0.2773 0.1016 0.043 Uiso 1 calc R . .
H28B H 0.6241 0.2254 0.025 0.043 Uiso 1 calc R . .
C4 C 0.8187(4) -0.1458(2) 0.28462(19) 0.0238(7) Uani 1 d . . .
H4 H 0.8704 -0.1909 0.2637 0.029 Uiso 1 calc R . .
C26 C 0.8675(5) 0.3420(3) 0.0945(3) 0.0442(11) Uani 1 d . . .
H26A H 0.9519 0.3689 0.0708 0.053 Uiso 1 calc R . .
H26B H 0.8354 0.3746 0.1396 0.053 Uiso 1 calc R . .
C25 C 0.9004(4) 0.2565(2) 0.1172(2) 0.0373(10) Uani 1 d . . .
H25A H 0.9729 0.2325 0.0819 0.045 Uiso 1 calc R . .
H25B H 0.938 0.2546 0.1708 0.045 Uiso 1 calc R . .
C11 C 0.5785(4) 0.3467(2) 0.28694(19) 0.0282(8) Uani 1 d . . .
H11 H 0.5018 0.3829 0.2751 0.034 Uiso 1 calc R . .
C27 C 0.7487(7) 0.3317(2) 0.0364(3) 0.0592(13) Uani 1 d . . .
H27A H 0.7873 0.3199 -0.0159 0.071 Uiso 1 calc R . .
H27B H 0.6881 0.3815 0.0338 0.071 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C14 0.0229(15) 0.0234(15) 0.0172(13) 0.0006(11) 0.0026(16) -0.0035(17)
C16 0.040(2) 0.0334(18) 0.0241(17) -0.0078(14) 0.0027(18) -0.0207(18)
C13 0.0189(16) 0.0163(15) 0.0246(18) -0.0014(13) 0.0020(13) -0.0028(13)
C18 0.0237(18) 0.0222(17) 0.034(2) -0.0072(14) 0.0045(15) -0.0009(14)
C15 0.0292(19) 0.034(2) 0.037(2) 0.0065(17) -0.0079(16) -0.0128(16)
C17 0.036(2) 0.0282(19) 0.0234(18) -0.0081(15) 0.0083(16) -0.0063(16)
Zn1 0.01887(17) 0.02001(17) 0.01611(17) 0.00047(13) -0.00020(18) -0.00124(17)
Cl2 0.0227(4) 0.0328(5) 0.0320(5) -0.0026(4) -0.0075(4) -0.0037(4)
Cl1 0.0237(4) 0.0320(5) 0.0248(4) -0.0038(4) 0.0059(4) 0.0002(4)
P1 0.0156(4) 0.0156(4) 0.0170(4) -0.0018(3) -0.0006(3) 0.0004(3)
N1 0.0176(12) 0.0199(12) 0.0121(11) 0.0001(9) 0.0022(12) 0.0021(13)
C22 0.0222(17) 0.0245(18) 0.035(2) -0.0082(15) -0.0042(16) -0.0030(14)
C6 0.0148(13) 0.0195(14) 0.0171(13) -0.0043(11) -0.0065(15) 0.0012(15)
C21 0.0268(18) 0.0229(18) 0.0231(19) 0.0016(14) 0.0069(15) -0.0005(14)
C19 0.0162(14) 0.0158(14) 0.0234(16) -0.0081(15) -0.0001(13) -0.0013(12)
C24 0.0220(17) 0.0234(18) 0.033(2) -0.0074(17) -0.0010(15) -0.0007(16)
O1 0.0235(13) 0.0207(11) 0.0398(13) 0.0066(9) -0.0074(11) -0.0042(11)
C23 0.0266(19) 0.029(2) 0.038(2) -0.0078(18) -0.0120(17) 0.0026(17)
C20 0.0264(17) 0.0208(17) 0.0143(16) 0.0004(13) 0.0022(13) -0.0012(14)
C1 0.0167(15) 0.0178(15) 0.0191(17) -0.0006(12) -0.0032(12) -0.0012(12)
C3 0.0282(18) 0.0180(14) 0.0328(18) 0.0041(12) -0.0027(17) 0.0033(15)
C5 0.0176(15) 0.0226(17) 0.0269(18) -0.0049(14) -0.0001(13) 0.0050(13)
N2 0.0156(13) 0.0129(12) 0.0303(15) 0.0002(11) 0.0015(11) 0.0032(10)
C7 0.0223(16) 0.0164(16) 0.0179(16) 0.0041(13) 0.0027(13) 0.0016(13)
C8 0.0258(17) 0.0221(17) 0.0297(19) -0.0012(15) -0.0030(14) 0.0031(14)
C9 0.0325(19) 0.0204(18) 0.046(2) 0.0031(16) 0.0017(18) -0.0080(16)
C10 0.044(2) 0.0160(16) 0.0319(19) 0.0027(14) 0.0110(16) 0.0002(15)
C2 0.0281(17) 0.0235(16) 0.0034(13) 0.0030(11) -0.0032(11) -0.0007(13)
C12 0.0203(17) 0.0237(17) 0.0317(19) 0.0043(15) 0.0013(14) 0.0052(14)
C28 0.034(2) 0.032(2) 0.041(2) 0.0108(17) -0.0147(18) 0.0033(17)
C4 0.0292(18) 0.0248(17) 0.0176(16) 0.0027(13) -0.0050(14) 0.0104(14)
C26 0.052(3) 0.031(2) 0.049(3) 0.0152(19) 0.003(2) -0.0063(19)
C25 0.029(2) 0.031(2) 0.052(3) 0.0072(18) -0.0060(18) -0.0137(17)
C11 0.039(2) 0.0255(18) 0.0203(17) 0.0026(14) 0.0035(16) 0.0131(16)
C27 0.076(3) 0.035(2) 0.066(3) 0.022(2) -0.033(3) -0.016(3)

_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
C14 C15 1.376(5) . ?
C14 C13 1.413(5) . ?
C14 H14 0.95 . ?
C16 C15 1.371(5) . ?
C16 C17 1.396(5) . ?
C16 H16 0.95 . ?
C13 C18 1.394(5) . ?
C13 P1 1.775(3) . ?
C18 C17 1.378(5) . ?
C18 H18 0.95 . ?
C15 H15 0.95 . ?
C17 H17 0.95 . ?
Zn1 N1 2.012(2) . ?
Zn1 O1 2.048(2) . ?
Zn1 Cl2 2.2315(10) . ?
Zn1 Cl1 2.2383(10) . ?
P1 N2 1.679(3) . ?
P1 C1 1.739(3) . ?
P1 C19 1.797(3) . ?
N1 C6 1.356(3) . ?
N1 N2 1.445(4) . ?
C22 C23 1.386(5) . ?
C22 C21 1.402(5) . ?
C22 H22 0.95 . ?
C6 C1 1.415(4) . ?
C6 C5 1.431(4) . ?
C21 C20 1.377(5) . ?
C21 H21 0.95 . ?
C19 C24 1.393(5) . ?
C19 C20 1.401(5) . ?
C24 C23 1.395(4) . ?
C24 H24 0.95 . ?
O1 C28 1.438(4) . ?
O1 C25 1.450(4) . ?
C23 H23 0.95 . ?
C20 H20 0.95 . ?
C1 C2 1.414(4) . ?
C3 C2 1.379(4) . ?
C3 C4 1.400(5) . ?
C3 H3 0.95 . ?
C5 C4 1.385(4) . ?
C5 H5 0.95 . ?
N2 C7 1.444(4) . ?
C7 C8 1.376(5) . ?
C7 C12 1.389(4) . ?
C8 C9 1.390(5) . ?
C8 H8 0.95 . ?
C9 C10 1.383(5) . ?
C9 H9 0.95 . ?
C10 C11 1.368(5) . ?
C10 H10 0.95 . ?
C2 H2 0.95 . ?
C12 C11 1.394(5) . ?
C12 H12 0.95 . ?
C28 C27 1.530(6) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C4 H4 0.95 . ?
C26 C25 1.480(5) . ?
C26 C27 1.505(6) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C11 H11 0.95 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?

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
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 P1 120.8(3) . . ?
C14 C13 P1 120.3(2) . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
N1 Zn1 O1 107.50(9) . . ?
N1 Zn1 Cl2 108.57(9) . . ?
O1 Zn1 Cl2 101.48(7) . . ?
N1 Zn1 Cl1 109.96(9) . . ?
O1 Zn1 Cl1 100.70(8) . . ?
Cl2 Zn1 Cl1 126.53(3) . . ?
N2 P1 C1 93.50(14) . . ?
N2 P1 C13 111.56(14) . . ?
C1 P1 C13 115.66(15) . . ?
N2 P1 C19 110.58(15) . . ?
C1 P1 C19 116.63(15) . . ?
C13 P1 C19 108.18(15) . . ?
C6 N1 N2 108.3(2) . . ?
C6 N1 Zn1 119.15(17) . . ?
N2 N1 Zn1 113.61(18) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N1 C6 C1 118.3(3) . . ?
N1 C6 C5 123.5(3) . . ?
C1 C6 C5 118.2(3) . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C24 C19 C20 120.9(3) . . ?
C24 C19 P1 119.2(3) . . ?
C20 C19 P1 119.7(3) . . ?
C19 C24 C23 119.4(4) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C28 O1 C25 109.8(3) . . ?
C28 O1 Zn1 125.9(2) . . ?
C25 O1 Zn1 121.7(2) . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C2 C1 C6 122.2(3) . . ?
C2 C1 P1 131.2(2) . . ?
C6 C1 P1 106.6(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C7 N2 N1 117.8(2) . . ?
C7 N2 P1 117.8(2) . . ?
N1 N2 P1 112.42(19) . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 N2 121.5(3) . . ?
C12 C7 N2 118.2(3) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120 . . ?
C9 C8 H8 120 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C7 C12 C11 119.3(3) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O1 C28 C27 105.0(3) . . ?
O1 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C5 C4 C3 124.2(3) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
C25 C26 C27 103.0(3) . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C27 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
O1 C25 C26 106.2(3) . . ?
O1 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O1 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C26 C27 C28 103.3(3) . . ?
C26 C27 H27A 111.1 . . ?
C28 C27 H27A 111.1 . . ?
C26 C27 H27B 111.1 . . ?
C28 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?


data_wre2
_database_code_depnum_ccdc_archive 'CCDC 869854'
#TrackingRef '- wre2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 N2 O5 P W'
_chemical_formula_sum            'C31 H23 N2 O5 P W'
_chemical_formula_weight         718.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_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                   9.5272(18)
_cell_length_b                   21.273(2)
_cell_length_c                   14.448(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.319(3)
_cell_angle_gamma                90.00
_cell_volume                     2837.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      3.0088
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    4.171
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2555
_exptl_absorpt_correction_T_max  0.5735
_exptl_absorpt_process_details   
;
Jacobson, R. (1998), Rigaku, Private communication
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury CCD (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 14.5666
_diffrn_measurement_method       dtintegrate.ref
_diffrn_reflns_number            17582
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4979
_reflns_number_gt                4750
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 20.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 45.0881
2theta: 19.9362
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 20.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 45.0881
2theta: 19.9362

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3-circle
;
_diffrn_orient_matrix_UB_11      -0.0985
_diffrn_orient_matrix_UB_12      -0.0439
_diffrn_orient_matrix_UB_13      -0.0104
_diffrn_orient_matrix_UB_21      -0.0195
_diffrn_orient_matrix_UB_22      0.0425
_diffrn_orient_matrix_UB_23      0.0046
_diffrn_orient_matrix_UB_31      -0.0127
_diffrn_orient_matrix_UB_32      0.0017
_diffrn_orient_matrix_UB_33      -0.0703
_diffrn_orient_matrix_type       d*Trek


_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0194P)^2^+3.1998P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4979
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5710(3) 0.18389(13) 0.22452(19) 0.0153(6) Uani 1 1 d . . .
C2 C 0.4211(3) 0.18663(14) 0.1880(2) 0.0178(6) Uani 1 1 d . . .
H1 H 0.3664 0.1489 0.1826 0.021 Uiso 1 1 calc R . .
C3 C 0.3495(3) 0.24305(15) 0.1593(2) 0.0213(6) Uani 1 1 d . . .
C4 C 0.4311(3) 0.29786(15) 0.1675(2) 0.0239(7) Uani 1 1 d . . .
H2 H 0.3840 0.3367 0.1477 0.029 Uiso 1 1 calc R . .
C5 C 0.5784(3) 0.29682(14) 0.2038(2) 0.0216(6) Uani 1 1 d . . .
H3 H 0.6322 0.3348 0.2087 0.026 Uiso 1 1 calc R . .
C6 C 0.6501(3) 0.24004(13) 0.2337(2) 0.0164(6) Uani 1 1 d . . .
N1 N 0.8026(3) 0.23562(11) 0.27254(17) 0.0164(5) Uani 1 1 d . . .
N2 N 0.8657(3) 0.28805(11) 0.28595(18) 0.0212(5) Uani 1 1 d . . .
C7 C 1.0184(3) 0.28420(14) 0.3241(2) 0.0197(6) Uani 1 1 d . . .
C8 C 1.0901(4) 0.34076(15) 0.3471(2) 0.0296(7) Uani 1 1 d . . .
H4 H 1.0373 0.3791 0.3375 0.036 Uiso 1 1 calc R . .
C9 C 1.2384(4) 0.34157(17) 0.3841(3) 0.0334(8) Uani 1 1 d . . .
H5 H 1.2864 0.3807 0.4001 0.040 Uiso 1 1 calc R . .
C10 C 1.3190(3) 0.28641(16) 0.3984(2) 0.0271(7) Uani 1 1 d . . .
C11 C 1.2448(3) 0.23004(16) 0.3744(2) 0.0261(7) Uani 1 1 d . . .
H6 H 1.2975 0.1917 0.3838 0.031 Uiso 1 1 calc R . .
C12 C 1.0968(3) 0.22842(14) 0.3375(2) 0.0220(6) Uani 1 1 d . . .
H7 H 1.0487 0.1894 0.3212 0.026 Uiso 1 1 calc R . .
C13 C 0.1878(3) 0.24489(16) 0.1189(2) 0.0291(7) Uani 1 1 d . . .
H8 H 0.1502 0.2858 0.1329 0.044 Uiso 1 1 calc R . .
H9 H 0.1423 0.2114 0.1479 0.044 Uiso 1 1 calc R . .
H10 H 0.1656 0.2387 0.0496 0.044 Uiso 1 1 calc R . .
C14 C 1.4807(4) 0.28688(19) 0.4378(3) 0.0374(9) Uani 1 1 d . . .
H11 H 1.5158 0.3304 0.4429 0.056 Uiso 1 1 calc R . .
H12 H 1.5267 0.2633 0.3949 0.056 Uiso 1 1 calc R . .
H13 H 1.5050 0.2673 0.5011 0.056 Uiso 1 1 calc R . .
P1 P 0.66244(7) 0.10845(3) 0.26351(5) 0.01273(14) Uani 1 1 d . . .
C15 C 0.7823(3) 0.09487(12) 0.1840(2) 0.0130(6) Uani 1 1 d . . .
C16 C 0.8024(3) 0.13702(13) 0.1146(2) 0.0157(6) Uani 1 1 d . . .
H14 H 0.7481 0.1750 0.1039 0.019 Uiso 1 1 calc R . .
C17 C 0.9013(3) 0.12388(14) 0.0610(2) 0.0196(6) Uani 1 1 d . . .
H15 H 0.9136 0.1528 0.0136 0.024 Uiso 1 1 calc R . .
C18 C 0.9817(3) 0.06927(15) 0.0757(2) 0.0214(6) Uani 1 1 d . . .
H16 H 1.0513 0.0612 0.0401 0.026 Uiso 1 1 calc R . .
C19 C 0.9600(3) 0.02629(14) 0.1431(2) 0.0222(6) Uani 1 1 d . . .
H17 H 1.0135 -0.0119 0.1528 0.027 Uiso 1 1 calc R . .
C20 C 0.8610(3) 0.03886(14) 0.1959(2) 0.0198(6) Uani 1 1 d . . .
H18 H 0.8461 0.0089 0.2413 0.024 Uiso 1 1 calc R . .
C21 C 0.5184(3) 0.05070(13) 0.2161(2) 0.0151(6) Uani 1 1 d . . .
C22 C 0.4489(4) 0.01905(17) 0.2748(2) 0.0304(8) Uani 1 1 d . . .
H19 H 0.4722 0.0284 0.3411 0.037 Uiso 1 1 calc R . .
C23 C 0.3453(4) -0.02637(18) 0.2386(3) 0.0381(9) Uani 1 1 d . . .
H20 H 0.2994 -0.0479 0.2806 0.046 Uiso 1 1 calc R . .
C24 C 0.3087(3) -0.04039(16) 0.1448(3) 0.0338(8) Uani 1 1 d . . .
H21 H 0.2429 -0.0737 0.1216 0.041 Uiso 1 1 calc R . .
C25 C 0.3683(4) -0.0056(2) 0.0819(3) 0.0443(10) Uani 1 1 d . . .
H22 H 0.3374 -0.0127 0.0150 0.053 Uiso 1 1 calc R . .
C26 C 0.4735(4) 0.03947(18) 0.1181(3) 0.0366(9) Uani 1 1 d . . .
H23 H 0.5152 0.0628 0.0756 0.044 Uiso 1 1 calc R . .
W1 W 0.786421(11) 0.090562(5) 0.439879(7) 0.01297(5) Uani 1 1 d . . .
C27 C 0.8860(3) 0.07461(15) 0.5762(2) 0.0197(6) Uani 1 1 d . . .
O1 O 0.9424(2) 0.06638(11) 0.65541(15) 0.0286(5) Uani 1 1 d . . .
C28 C 0.8136(3) 0.18423(14) 0.4699(2) 0.0198(6) Uani 1 1 d . . .
O2 O 0.8298(3) 0.23543(10) 0.49215(17) 0.0302(5) Uani 1 1 d . . .
C29 C 0.9848(3) 0.08531(12) 0.4085(2) 0.0175(6) Uani 1 1 d . . .
O3 O 1.0968(2) 0.08093(10) 0.39425(17) 0.0259(5) Uani 1 1 d . . .
C30 C 0.7632(3) -0.00386(14) 0.4139(2) 0.0185(6) Uani 1 1 d . . .
O4 O 0.7523(2) -0.05643(10) 0.39904(17) 0.0275(5) Uani 1 1 d . . .
C31 C 0.5962(4) 0.09417(14) 0.4804(2) 0.0223(7) Uani 1 1 d . . .
O5 O 0.4933(3) 0.09567(13) 0.5077(2) 0.0430(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0189(14) 0.0129(14) 0.0140(13) 0.0006(11) 0.0039(11) 0.0043(11)
C2 0.0180(14) 0.0190(15) 0.0174(14) 0.0014(11) 0.0066(12) 0.0011(11)
C3 0.0221(15) 0.0246(17) 0.0196(15) 0.0042(12) 0.0094(12) 0.0080(12)
C4 0.0282(16) 0.0192(16) 0.0254(16) 0.0045(12) 0.0088(13) 0.0111(13)
C5 0.0277(16) 0.0118(15) 0.0257(16) 0.0019(12) 0.0075(13) 0.0036(12)
C6 0.0201(14) 0.0143(15) 0.0156(14) 0.0011(11) 0.0059(11) 0.0028(11)
N1 0.0211(12) 0.0126(12) 0.0163(12) 0.0002(9) 0.0064(10) 0.0002(10)
N2 0.0227(13) 0.0151(13) 0.0255(13) -0.0002(10) 0.0056(11) -0.0009(10)
C7 0.0214(15) 0.0190(16) 0.0196(15) 0.0013(12) 0.0065(12) -0.0022(12)
C8 0.0279(17) 0.0174(17) 0.042(2) -0.0023(14) 0.0055(15) -0.0014(13)
C9 0.0303(18) 0.0287(19) 0.039(2) -0.0042(15) 0.0053(15) -0.0132(14)
C10 0.0223(16) 0.042(2) 0.0185(16) 0.0005(14) 0.0075(13) -0.0042(14)
C11 0.0253(16) 0.0300(18) 0.0248(16) 0.0042(14) 0.0094(13) 0.0059(13)
C12 0.0245(16) 0.0196(16) 0.0219(15) 0.0021(12) 0.0058(13) -0.0017(12)
C13 0.0215(16) 0.035(2) 0.0299(17) 0.0059(15) 0.0056(14) 0.0101(14)
C14 0.0230(17) 0.060(3) 0.0288(18) 0.0010(17) 0.0055(14) -0.0041(16)
P1 0.0138(3) 0.0108(3) 0.0133(3) 0.0006(3) 0.0028(3) 0.0005(3)
C15 0.0129(13) 0.0127(14) 0.0131(14) -0.0018(10) 0.0023(11) -0.0016(10)
C16 0.0178(13) 0.0102(14) 0.0181(14) 0.0010(11) 0.0024(11) 0.0005(11)
C17 0.0238(15) 0.0153(15) 0.0215(15) -0.0009(12) 0.0091(12) -0.0039(12)
C18 0.0201(15) 0.0212(16) 0.0249(16) -0.0045(13) 0.0095(12) 0.0012(12)
C19 0.0262(16) 0.0163(16) 0.0237(16) -0.0002(12) 0.0055(13) 0.0087(12)
C20 0.0270(16) 0.0157(15) 0.0162(14) 0.0025(11) 0.0047(12) 0.0051(12)
C21 0.0158(13) 0.0115(14) 0.0187(14) -0.0008(11) 0.0057(11) 0.0006(10)
C22 0.0278(17) 0.044(2) 0.0192(16) -0.0047(14) 0.0053(14) -0.0129(15)
C23 0.0295(18) 0.045(2) 0.041(2) 0.0062(17) 0.0096(16) -0.0157(16)
C24 0.0202(16) 0.0257(19) 0.055(2) -0.0175(16) 0.0087(16) -0.0093(13)
C25 0.036(2) 0.061(3) 0.039(2) -0.0243(19) 0.0138(17) -0.0170(19)
C26 0.0346(19) 0.051(2) 0.0275(18) -0.0125(16) 0.0136(15) -0.0163(17)
W1 0.01575(8) 0.01070(8) 0.01195(7) 0.00057(4) 0.00245(5) 0.00027(4)
C27 0.0221(15) 0.0181(15) 0.0197(17) 0.0001(12) 0.0064(13) 0.0005(12)
O1 0.0343(13) 0.0333(14) 0.0162(12) 0.0038(10) 0.0024(10) 0.0051(10)
C28 0.0201(14) 0.0197(18) 0.0195(15) 0.0017(13) 0.0045(12) 0.0023(12)
O2 0.0401(14) 0.0171(13) 0.0332(13) -0.0076(10) 0.0091(11) -0.0028(10)
C29 0.0240(17) 0.0105(15) 0.0163(15) 0.0028(10) 0.0019(13) -0.0003(11)
O3 0.0205(12) 0.0247(12) 0.0345(13) 0.0059(10) 0.0109(10) 0.0032(9)
C30 0.0171(14) 0.0204(18) 0.0184(14) 0.0044(12) 0.0051(11) 0.0005(12)
O4 0.0327(12) 0.0141(13) 0.0364(13) -0.0001(9) 0.0098(10) -0.0036(9)
C31 0.0252(18) 0.0210(17) 0.0214(17) -0.0042(12) 0.0073(14) -0.0018(12)
O5 0.0359(15) 0.0547(19) 0.0468(17) -0.0130(13) 0.0261(14) -0.0078(12)

_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 C2 1.396(4) . ?
C1 C6 1.401(4) . ?
C1 P1 1.846(3) . ?
C2 C3 1.392(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.390(4) . ?
C3 C13 1.507(4) . ?
C4 C5 1.372(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.402(4) . ?
C5 H3 0.9500 . ?
C6 N1 1.425(4) . ?
N1 N2 1.259(3) . ?
N2 C7 1.425(4) . ?
C7 C8 1.383(4) . ?
C7 C12 1.390(4) . ?
C8 C9 1.382(5) . ?
C8 H4 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H5 0.9500 . ?
C10 C11 1.391(5) . ?
C10 C14 1.505(4) . ?
C11 C12 1.379(4) . ?
C11 H6 0.9500 . ?
C12 H7 0.9500 . ?
C13 H8 0.9800 . ?
C13 H9 0.9800 . ?
C13 H10 0.9800 . ?
C14 H11 0.9800 . ?
C14 H12 0.9800 . ?
C14 H13 0.9800 . ?
P1 C15 1.832(3) . ?
P1 C21 1.843(3) . ?
P1 W1 2.5582(8) . ?
C15 C16 1.393(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.388(4) . ?
C16 H14 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H15 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H16 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H17 0.9500 . ?
C20 H18 0.9500 . ?
C21 C22 1.374(4) . ?
C21 C26 1.394(4) . ?
C22 C23 1.388(5) . ?
C22 H19 0.9500 . ?
C23 C24 1.346(5) . ?
C23 H20 0.9500 . ?
C24 C25 1.397(5) . ?
C24 H21 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H22 0.9500 . ?
C26 H23 0.9500 . ?
W1 C27 1.993(3) . ?
W1 C31 2.039(3) . ?
W1 C28 2.042(3) . ?
W1 C30 2.045(3) . ?
W1 C29 2.053(3) . ?
C27 O1 1.151(4) . ?
C28 O2 1.135(4) . ?
C29 O3 1.140(4) . ?
C30 O4 1.139(4) . ?
C31 O5 1.144(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
C2 C1 C6 118.4(2) . . ?
C2 C1 P1 120.9(2) . . ?
C6 C1 P1 120.6(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H1 119.0 . . ?
C1 C2 H1 119.0 . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C13 120.5(3) . . ?
C2 C3 C13 121.1(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H2 119.4 . . ?
C3 C4 H2 119.4 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H3 119.8 . . ?
C6 C5 H3 119.8 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 N1 117.0(2) . . ?
C5 C6 N1 123.3(3) . . ?
N2 N1 C6 113.8(2) . . ?
N1 N2 C7 114.3(2) . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 N2 116.1(3) . . ?
C12 C7 N2 124.4(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H4 120.0 . . ?
C7 C8 H4 120.0 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H5 119.3 . . ?
C10 C9 H5 119.3 . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 C14 121.8(3) . . ?
C11 C10 C14 120.6(3) . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H6 119.2 . . ?
C10 C11 H6 119.2 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H7 120.1 . . ?
C7 C12 H7 120.1 . . ?
C3 C13 H8 109.5 . . ?
C3 C13 H9 109.5 . . ?
H8 C13 H9 109.5 . . ?
C3 C13 H10 109.5 . . ?
H8 C13 H10 109.5 . . ?
H9 C13 H10 109.5 . . ?
C10 C14 H11 109.5 . . ?
C10 C14 H12 109.5 . . ?
H11 C14 H12 109.5 . . ?
C10 C14 H13 109.5 . . ?
H11 C14 H13 109.5 . . ?
H12 C14 H13 109.5 . . ?
C15 P1 C21 100.61(12) . . ?
C15 P1 C1 105.43(12) . . ?
C21 P1 C1 102.35(13) . . ?
C15 P1 W1 113.29(9) . . ?
C21 P1 W1 112.90(9) . . ?
C1 P1 W1 120.00(9) . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 P1 124.6(2) . . ?
C20 C15 P1 117.2(2) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H14 119.8 . . ?
C15 C16 H14 119.8 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H15 119.6 . . ?
C16 C17 H15 119.6 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H16 120.3 . . ?
C19 C18 H16 120.3 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H17 119.9 . . ?
C18 C19 H17 119.9 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H18 119.4 . . ?
C15 C20 H18 119.4 . . ?
C22 C21 C26 118.0(3) . . ?
C22 C21 P1 121.7(2) . . ?
C26 C21 P1 120.3(2) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H19 119.5 . . ?
C23 C22 H19 119.5 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H20 119.5 . . ?
C22 C23 H20 119.5 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H21 120.3 . . ?
C25 C24 H21 120.3 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H22 120.3 . . ?
C24 C25 H22 120.3 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H23 119.6 . . ?
C21 C26 H23 119.6 . . ?
C27 W1 C31 87.82(13) . . ?
C27 W1 C28 87.25(12) . . ?
C31 W1 C28 88.72(11) . . ?
C27 W1 C30 91.02(12) . . ?
C31 W1 C30 91.49(11) . . ?
C28 W1 C30 178.25(11) . . ?
C27 W1 C29 88.27(12) . . ?
C31 W1 C29 176.08(11) . . ?
C28 W1 C29 91.39(11) . . ?
C30 W1 C29 88.28(11) . . ?
C27 W1 P1 178.40(9) . . ?
C31 W1 P1 93.23(9) . . ?
C28 W1 P1 93.97(8) . . ?
C30 W1 P1 87.76(8) . . ?
C29 W1 P1 90.67(8) . . ?
O1 C27 W1 178.8(3) . . ?
O2 C28 W1 175.9(3) . . ?
O3 C29 W1 177.3(3) . . ?
O4 C30 W1 178.9(3) . . ?
O5 C31 W1 176.6(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
C6 C1 C2 C3 1.1(4) . . . . ?
P1 C1 C2 C3 179.2(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C13 179.2(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C13 C3 C4 C5 -179.8(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
P1 C1 C6 C5 -179.9(2) . . . . ?
C2 C1 C6 N1 179.1(2) . . . . ?
P1 C1 C6 N1 1.1(4) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C4 C5 C6 N1 -179.7(3) . . . . ?
C1 C6 N1 N2 -174.7(2) . . . . ?
C5 C6 N1 N2 6.3(4) . . . . ?
C6 N1 N2 C7 -179.6(2) . . . . ?
N1 N2 C7 C8 -175.0(3) . . . . ?
N1 N2 C7 C12 6.2(4) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
N2 C7 C8 C9 -179.6(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 C14 179.4(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C14 C10 C11 C12 -179.4(3) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
N2 C7 C12 C11 179.5(3) . . . . ?
C2 C1 P1 C15 116.7(2) . . . . ?
C6 C1 P1 C15 -65.4(2) . . . . ?
C2 C1 P1 C21 11.8(3) . . . . ?
C6 C1 P1 C21 -170.2(2) . . . . ?
C2 C1 P1 W1 -114.1(2) . . . . ?
C6 C1 P1 W1 63.9(2) . . . . ?
C21 P1 C15 C16 110.2(2) . . . . ?
C1 P1 C15 C16 4.1(3) . . . . ?
W1 P1 C15 C16 -129.1(2) . . . . ?
C21 P1 C15 C20 -71.4(2) . . . . ?
C1 P1 C15 C20 -177.5(2) . . . . ?
W1 P1 C15 C20 49.4(2) . . . . ?
C20 C15 C16 C17 -1.7(4) . . . . ?
P1 C15 C16 C17 176.7(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 C15 -0.8(5) . . . . ?
C16 C15 C20 C19 2.3(4) . . . . ?
P1 C15 C20 C19 -176.2(2) . . . . ?
C15 P1 C21 C22 144.7(3) . . . . ?
C1 P1 C21 C22 -106.7(3) . . . . ?
W1 P1 C21 C22 23.7(3) . . . . ?
C15 P1 C21 C26 -37.3(3) . . . . ?
C1 P1 C21 C26 71.2(3) . . . . ?
W1 P1 C21 C26 -158.4(2) . . . . ?
C26 C21 C22 C23 5.0(5) . . . . ?
P1 C21 C22 C23 -177.0(3) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 -4.6(6) . . . . ?
C23 C24 C25 C26 5.3(6) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C22 C21 C26 C25 -4.3(5) . . . . ?
P1 C21 C26 C25 177.8(3) . . . . ?
C15 P1 W1 C31 -168.89(12) . . . . ?
C21 P1 W1 C31 -55.34(13) . . . . ?
C1 P1 W1 C31 65.46(13) . . . . ?
C15 P1 W1 C28 102.18(12) . . . . ?
C21 P1 W1 C28 -144.28(12) . . . . ?
C1 P1 W1 C28 -23.48(14) . . . . ?
C15 P1 W1 C30 -77.52(12) . . . . ?
C21 P1 W1 C30 36.03(12) . . . . ?
C1 P1 W1 C30 156.83(13) . . . . ?
C15 P1 W1 C29 10.73(12) . . . . ?
C21 P1 W1 C29 124.28(12) . . . . ?
C1 P1 W1 C29 -114.92(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.087




data_ptre3
_database_code_depnum_ccdc_archive 'CCDC 869855'
#TrackingRef '- ptre3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cl N2 P Pt'
_chemical_formula_sum            'C26 H22 Cl N2 P Pt'
_chemical_formula_weight         623.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.632(4)
_cell_length_b                   17.191(8)
_cell_length_c                   15.216(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.028(2)
_cell_angle_gamma                90.00
_cell_volume                     2245.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7612
_cell_measurement_theta_min      3.0863
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2476
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_process_details   
;
Jacobson, R. (1998), Rigaku, Private communication
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury CCD (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 14.5666
_diffrn_measurement_method       dtintegrate.ref
_diffrn_reflns_number            14108
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3887
_reflns_number_gt                3686
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 18.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 45.1331
2theta: 19.6667
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 18.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 45.1331
2theta: 19.6667

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3-circle
;
_diffrn_orient_matrix_UB_11      0.0998
_diffrn_orient_matrix_UB_12      -0.0133
_diffrn_orient_matrix_UB_13      0.0586
_diffrn_orient_matrix_UB_21      0.0192
_diffrn_orient_matrix_UB_22      0.0506
_diffrn_orient_matrix_UB_23      -0.0213
_diffrn_orient_matrix_UB_31      -0.0201
_diffrn_orient_matrix_UB_32      0.0307
_diffrn_orient_matrix_UB_33      0.0550
_diffrn_orient_matrix_type       d*Trek


_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0223P)^2^+1.9715P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3887
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3760(4) 0.37635(16) -0.0520(2) 0.0146(7) Uani 1 1 d . . .
C2 C 0.4508(4) 0.36558(17) -0.1280(2) 0.0164(7) Uani 1 1 d . . .
H1 H 0.4978 0.3168 -0.1377 0.020 Uiso 1 1 calc R . .
C3 C 0.4580(3) 0.42452(18) -0.1897(2) 0.0169(6) Uani 1 1 d . . .
C4 C 0.3848(4) 0.49529(18) -0.1748(2) 0.0196(7) Uani 1 1 d . . .
H2 H 0.3865 0.5357 -0.2172 0.024 Uiso 1 1 calc R . .
C5 C 0.3104(4) 0.50788(18) -0.1002(2) 0.0180(7) Uani 1 1 d . . .
H3 H 0.2618 0.5564 -0.0912 0.022 Uiso 1 1 calc R . .
C6 C 0.3075(3) 0.44869(17) -0.0386(2) 0.0147(6) Uani 1 1 d . . .
N1 N 0.2382(3) 0.45985(14) 0.04202(16) 0.0151(5) Uani 1 1 d . . .
N2 N 0.1778(3) 0.52614(14) 0.05371(17) 0.0178(6) Uani 1 1 d . . .
C7 C 0.1160(3) 0.52969(18) 0.1345(2) 0.0167(7) Uani 1 1 d . . .
C8 C 0.0473(4) 0.59925(19) 0.1583(2) 0.0214(7) Uani 1 1 d . . .
H4 H 0.0452 0.6436 0.1209 0.026 Uiso 1 1 calc R . .
C9 C -0.0172(4) 0.60187(19) 0.2371(2) 0.0216(7) Uani 1 1 d . . .
H5 H -0.0641 0.6487 0.2543 0.026 Uiso 1 1 calc R . .
C10 C -0.0149(3) 0.53692(19) 0.2921(2) 0.0199(7) Uani 1 1 d . . .
C11 C 0.0577(3) 0.46854(18) 0.2680(2) 0.0186(7) Uani 1 1 d . . .
H6 H 0.0605 0.4248 0.3062 0.022 Uiso 1 1 calc R . .
C12 C 0.1259(3) 0.46314(17) 0.1893(2) 0.0165(6) Uani 1 1 d . . .
C13 C 0.5418(4) 0.41385(19) -0.2707(2) 0.0210(7) Uani 1 1 d . . .
H7 H 0.6070 0.3671 -0.2639 0.032 Uiso 1 1 calc R . .
H8 H 0.6076 0.4593 -0.2783 0.032 Uiso 1 1 calc R . .
H9 H 0.4655 0.4082 -0.3227 0.032 Uiso 1 1 calc R . .
C14 C -0.0942(4) 0.5397(2) 0.3759(2) 0.0269(8) Uani 1 1 d . . .
H10 H -0.1989 0.5174 0.3647 0.040 Uiso 1 1 calc R . .
H11 H -0.1019 0.5938 0.3951 0.040 Uiso 1 1 calc R . .
H12 H -0.0333 0.5097 0.4221 0.040 Uiso 1 1 calc R . .
P1 P 0.36912(9) 0.30500(4) 0.03619(5) 0.01296(16) Uani 1 1 d . . .
Pt1 Pt 0.242725(12) 0.377754(6) 0.132765(7) 0.01229(5) Uani 1 1 d . . .
Cl1 Cl 0.24192(9) 0.29048(4) 0.24806(5) 0.01905(16) Uani 1 1 d . . .
C15 C 0.5693(3) 0.27311(17) 0.0615(2) 0.0159(6) Uani 1 1 d . . .
C16 C 0.6457(4) 0.23071(19) 0.0011(2) 0.0222(7) Uani 1 1 d . . .
H13 H 0.5894 0.2119 -0.0517 0.027 Uiso 1 1 calc R . .
C17 C 0.8044(4) 0.2159(2) 0.0180(3) 0.0303(9) Uani 1 1 d . . .
H14 H 0.8571 0.1880 -0.0238 0.036 Uiso 1 1 calc R . .
C18 C 0.8858(4) 0.2418(2) 0.0960(3) 0.0320(9) Uani 1 1 d . . .
H15 H 0.9946 0.2323 0.1070 0.038 Uiso 1 1 calc R . .
C19 C 0.8096(4) 0.2811(2) 0.1575(3) 0.0298(9) Uani 1 1 d . . .
H16 H 0.8652 0.2975 0.2115 0.036 Uiso 1 1 calc R . .
C20 C 0.6509(4) 0.29683(18) 0.1406(2) 0.0205(7) Uani 1 1 d . . .
H17 H 0.5984 0.3238 0.1832 0.025 Uiso 1 1 calc R . .
C21 C 0.2690(3) 0.21915(17) -0.0100(2) 0.0140(6) Uani 1 1 d . . .
C22 C 0.2693(4) 0.15511(18) 0.0464(2) 0.0189(7) Uani 1 1 d . . .
H18 H 0.3248 0.1574 0.1036 0.023 Uiso 1 1 calc R . .
C23 C 0.1885(4) 0.08789(19) 0.0190(2) 0.0225(7) Uani 1 1 d . . .
H19 H 0.1912 0.0438 0.0568 0.027 Uiso 1 1 calc R . .
C24 C 0.1047(4) 0.08530(19) -0.0632(2) 0.0225(7) Uani 1 1 d . . .
H20 H 0.0486 0.0396 -0.0816 0.027 Uiso 1 1 calc R . .
C25 C 0.1016(4) 0.1486(2) -0.1191(2) 0.0219(7) Uani 1 1 d . . .
H21 H 0.0428 0.1466 -0.1754 0.026 Uiso 1 1 calc R . .
C26 C 0.1848(3) 0.21568(18) -0.0928(2) 0.0176(7) Uani 1 1 d . . .
H22 H 0.1838 0.2590 -0.1315 0.021 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0127(15) 0.0133(16) 0.0176(17) 0.0021(12) 0.0006(13) -0.0019(11)
C2 0.0166(15) 0.0142(15) 0.0183(17) -0.0021(12) 0.0014(13) 0.0025(12)
C3 0.0153(15) 0.0200(16) 0.0153(16) 0.0001(13) 0.0012(13) -0.0044(12)
C4 0.0236(17) 0.0178(16) 0.0171(16) 0.0046(13) 0.0004(13) -0.0025(13)
C5 0.0198(16) 0.0140(15) 0.0199(17) 0.0016(13) 0.0005(14) 0.0020(12)
C6 0.0128(14) 0.0153(15) 0.0160(16) -0.0034(12) 0.0015(12) -0.0025(12)
N1 0.0128(12) 0.0146(13) 0.0178(13) -0.0006(10) 0.0011(11) 0.0002(10)
N2 0.0190(13) 0.0130(13) 0.0213(14) -0.0020(11) 0.0013(11) 0.0019(10)
C7 0.0149(15) 0.0178(16) 0.0171(16) -0.0030(13) 0.0000(13) 0.0002(12)
C8 0.0223(17) 0.0168(16) 0.0246(19) -0.0028(14) 0.0001(14) 0.0033(13)
C9 0.0184(16) 0.0196(16) 0.0265(19) -0.0090(14) 0.0008(14) 0.0050(13)
C10 0.0124(15) 0.0237(17) 0.0236(17) -0.0095(14) 0.0016(13) -0.0027(13)
C11 0.0171(15) 0.0191(16) 0.0198(17) -0.0015(13) 0.0019(13) -0.0027(12)
C12 0.0123(14) 0.0175(16) 0.0190(16) -0.0037(13) -0.0014(13) -0.0025(12)
C13 0.0221(16) 0.0205(17) 0.0210(17) 0.0016(14) 0.0048(14) -0.0015(13)
C14 0.0228(17) 0.0281(19) 0.031(2) -0.0094(16) 0.0100(15) 0.0011(14)
P1 0.0130(4) 0.0115(4) 0.0144(4) 0.0003(3) 0.0018(3) 0.0014(3)
Pt1 0.01205(8) 0.01110(8) 0.01382(8) -0.00011(4) 0.00184(5) 0.00062(4)
Cl1 0.0216(4) 0.0181(4) 0.0176(4) 0.0043(3) 0.0026(3) 0.0003(3)
C15 0.0138(15) 0.0142(15) 0.0195(16) 0.0051(13) 0.0012(13) 0.0007(12)
C16 0.0270(18) 0.0216(17) 0.0192(17) 0.0009(14) 0.0081(14) 0.0059(14)
C17 0.0244(18) 0.032(2) 0.038(2) 0.0127(17) 0.0186(17) 0.0123(15)
C18 0.0145(16) 0.031(2) 0.050(2) 0.0187(18) 0.0052(17) 0.0035(15)
C19 0.0218(17) 0.0245(18) 0.040(2) 0.0094(16) -0.0111(17) -0.0033(14)
C20 0.0225(16) 0.0153(16) 0.0229(18) 0.0031(13) -0.0004(14) -0.0024(13)
C21 0.0129(14) 0.0137(14) 0.0161(15) -0.0012(12) 0.0050(12) 0.0025(12)
C22 0.0191(16) 0.0201(17) 0.0178(16) 0.0007(13) 0.0041(13) -0.0008(13)
C23 0.0249(17) 0.0157(16) 0.0286(19) -0.0004(14) 0.0111(15) -0.0020(13)
C24 0.0208(16) 0.0194(17) 0.0290(19) -0.0105(14) 0.0101(15) -0.0050(13)
C25 0.0157(16) 0.0319(19) 0.0181(17) -0.0094(15) 0.0013(13) 0.0010(14)
C26 0.0175(15) 0.0185(16) 0.0171(16) 0.0001(13) 0.0039(13) 0.0042(12)

_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 C2 1.393(5) . ?
C1 C6 1.401(4) . ?
C1 P1 1.824(3) . ?
C2 C3 1.388(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.400(4) . ?
C3 C13 1.505(4) . ?
C4 C5 1.378(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H3 0.9500 . ?
C6 N1 1.433(4) . ?
N1 N2 1.274(3) . ?
N1 Pt1 1.972(3) . ?
N2 C7 1.393(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.374(5) . ?
C8 H4 0.9500 . ?
C9 C10 1.395(5) . ?
C9 H5 0.9500 . ?
C10 C11 1.399(4) . ?
C10 C14 1.509(5) . ?
C11 C12 1.392(4) . ?
C11 H6 0.9500 . ?
C12 Pt1 2.023(3) . ?
C13 H7 0.9800 . ?
C13 H8 0.9800 . ?
C13 H9 0.9800 . ?
C14 H10 0.9800 . ?
C14 H11 0.9800 . ?
C14 H12 0.9800 . ?
P1 C21 1.814(3) . ?
P1 C15 1.816(3) . ?
P1 Pt1 2.2915(10) . ?
Pt1 Cl1 2.3089(11) . ?
C15 C20 1.390(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.391(5) . ?
C16 H13 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H14 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H15 0.9500 . ?
C19 C20 1.393(5) . ?
C19 H16 0.9500 . ?
C20 H17 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.391(5) . ?
C22 H18 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H19 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H20 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H21 0.9500 . ?
C26 H22 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
C2 C1 C6 118.6(3) . . ?
C2 C1 P1 125.1(2) . . ?
C6 C1 P1 116.3(2) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H1 119.3 . . ?
C1 C2 H1 119.3 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C13 121.7(3) . . ?
C4 C3 C13 120.2(3) . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H2 119.1 . . ?
C3 C4 H2 119.1 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H3 120.5 . . ?
C6 C5 H3 120.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 N1 121.3(3) . . ?
C1 C6 N1 117.6(3) . . ?
N2 N1 C6 116.9(2) . . ?
N2 N1 Pt1 121.4(2) . . ?
C6 N1 Pt1 121.63(19) . . ?
N1 N2 C7 111.3(2) . . ?
N2 C7 C8 118.5(3) . . ?
N2 C7 C12 118.7(3) . . ?
C8 C7 C12 122.8(3) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H4 120.8 . . ?
C7 C8 H4 120.8 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H5 119.5 . . ?
C10 C9 H5 119.5 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 C14 120.2(3) . . ?
C11 C10 C14 120.2(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H6 119.2 . . ?
C10 C11 H6 119.2 . . ?
C11 C12 C7 116.6(3) . . ?
C11 C12 Pt1 133.6(2) . . ?
C7 C12 Pt1 109.8(2) . . ?
C3 C13 H7 109.5 . . ?
C3 C13 H8 109.5 . . ?
H7 C13 H8 109.5 . . ?
C3 C13 H9 109.5 . . ?
H7 C13 H9 109.5 . . ?
H8 C13 H9 109.5 . . ?
C10 C14 H10 109.5 . . ?
C10 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
C10 C14 H12 109.5 . . ?
H10 C14 H12 109.5 . . ?
H11 C14 H12 109.5 . . ?
C21 P1 C15 103.94(14) . . ?
C21 P1 C1 108.24(14) . . ?
C15 P1 C1 104.79(14) . . ?
C21 P1 Pt1 116.93(10) . . ?
C15 P1 Pt1 122.37(11) . . ?
C1 P1 Pt1 99.18(11) . . ?
N1 Pt1 C12 78.74(12) . . ?
N1 Pt1 P1 85.25(8) . . ?
C12 Pt1 P1 163.91(9) . . ?
N1 Pt1 Cl1 174.66(7) . . ?
C12 Pt1 Cl1 96.13(9) . . ?
P1 Pt1 Cl1 99.92(4) . . ?
C20 C15 C16 119.6(3) . . ?
C20 C15 P1 118.7(2) . . ?
C16 C15 P1 121.6(2) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H13 120.1 . . ?
C15 C16 H13 120.1 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H14 120.0 . . ?
C16 C17 H14 120.0 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H15 119.9 . . ?
C17 C18 H15 119.9 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H16 120.0 . . ?
C20 C19 H16 120.0 . . ?
C15 C20 C19 120.1(3) . . ?
C15 C20 H17 119.9 . . ?
C19 C20 H17 119.9 . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 P1 124.7(2) . . ?
C22 C21 P1 115.7(2) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H18 119.9 . . ?
C21 C22 H18 119.9 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H19 120.1 . . ?
C22 C23 H19 120.1 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H20 119.7 . . ?
C25 C24 H20 119.7 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H21 120.0 . . ?
C26 C25 H21 120.0 . . ?
C21 C26 C25 120.1(3) . . ?
C21 C26 H22 120.0 . . ?
C25 C26 H22 120.0 . . ?

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
C6 C1 C2 C3 -0.1(4) . . . . ?
P1 C1 C2 C3 -176.4(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C13 178.5(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C13 C3 C4 C5 -178.3(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C4 C5 C6 N1 177.0(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
P1 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 N1 -176.9(3) . . . . ?
P1 C1 C6 N1 -0.3(4) . . . . ?
C5 C6 N1 N2 1.0(4) . . . . ?
C1 C6 N1 N2 179.3(3) . . . . ?
C5 C6 N1 Pt1 -176.9(2) . . . . ?
C1 C6 N1 Pt1 1.4(4) . . . . ?
C6 N1 N2 C7 -179.5(2) . . . . ?
Pt1 N1 N2 C7 -1.6(3) . . . . ?
N1 N2 C7 C8 179.0(3) . . . . ?
N1 N2 C7 C12 -0.7(4) . . . . ?
N2 C7 C8 C9 178.4(3) . . . . ?
C12 C7 C8 C9 -2.0(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
C8 C9 C10 C14 -176.6(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C14 C10 C11 C12 177.2(3) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C10 C11 C12 Pt1 178.7(2) . . . . ?
N2 C7 C12 C11 -177.8(3) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
N2 C7 C12 Pt1 2.4(3) . . . . ?
C8 C7 C12 Pt1 -177.2(2) . . . . ?
C2 C1 P1 C21 -61.9(3) . . . . ?
C6 C1 P1 C21 121.8(2) . . . . ?
C2 C1 P1 C15 48.5(3) . . . . ?
C6 C1 P1 C15 -127.8(2) . . . . ?
C2 C1 P1 Pt1 175.7(2) . . . . ?
C6 C1 P1 Pt1 -0.6(2) . . . . ?
N2 N1 Pt1 C12 2.4(2) . . . . ?
C6 N1 Pt1 C12 -179.9(2) . . . . ?
C6 N1 Pt1 P1 -1.5(2) . . . . ?
C11 C12 Pt1 N1 178.0(3) . . . . ?
C7 C12 Pt1 N1 -2.3(2) . . . . ?
C11 C12 Pt1 P1 172.15(19) . . . . ?
C7 C12 Pt1 P1 -8.1(4) . . . . ?
C11 C12 Pt1 Cl1 -3.5(3) . . . . ?
C7 C12 Pt1 Cl1 176.18(19) . . . . ?
C21 P1 Pt1 N1 -114.95(13) . . . . ?
C15 P1 Pt1 N1 115.12(13) . . . . ?
C1 P1 Pt1 N1 1.00(12) . . . . ?
C21 P1 Pt1 C12 -109.2(3) . . . . ?
C15 P1 Pt1 C12 120.8(3) . . . . ?
C1 P1 Pt1 C12 6.7(3) . . . . ?
C21 P1 Pt1 Cl1 66.41(11) . . . . ?
C15 P1 Pt1 Cl1 -63.52(12) . . . . ?
C1 P1 Pt1 Cl1 -177.64(10) . . . . ?
C21 P1 C15 C20 -138.3(2) . . . . ?
C1 P1 C15 C20 108.2(3) . . . . ?
Pt1 P1 C15 C20 -3.1(3) . . . . ?
C21 P1 C15 C16 46.5(3) . . . . ?
C1 P1 C15 C16 -67.0(3) . . . . ?
Pt1 P1 C15 C16 -178.2(2) . . . . ?
C20 C15 C16 C17 -3.3(5) . . . . ?
P1 C15 C16 C17 171.8(2) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C18 C19 C20 -1.7(5) . . . . ?
C16 C15 C20 C19 2.7(5) . . . . ?
P1 C15 C20 C19 -172.5(2) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C15 P1 C21 C26 -123.4(3) . . . . ?
C1 P1 C21 C26 -12.4(3) . . . . ?
Pt1 P1 C21 C26 98.5(3) . . . . ?
C15 P1 C21 C22 61.8(3) . . . . ?
C1 P1 C21 C22 172.8(2) . . . . ?
Pt1 P1 C21 C22 -76.3(2) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
P1 C21 C22 C23 176.5(2) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
P1 C21 C26 C25 -174.7(2) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.859
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.099