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

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#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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data_d:\x_ray\gs13_008fg\gs13_008

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H37 Cl O P2 Pt S'
_chemical_formula_sum            'C25 H37 Cl O P2 Pt S'
_chemical_formula_weight         678.09

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'
S S 0.1246 0.1234 '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'
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   'P 21/c'
_symmetry_Int_Tables_number      14

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                   14.9686(7)
_cell_length_b                   13.8792(8)
_cell_length_c                   14.7047(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.759(3)
_cell_angle_gamma                90.00
_cell_volume                     2678.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    68093
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      27.25

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    5.552
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1795
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_process_details   'STOE X-RED32'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37208
_diffrn_reflns_av_R_equivalents  0.1578
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.79
_reflns_number_total             5682
_reflns_number_gt                5189
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PLATON (Spek, 2003)'


_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)+(0.0392P)²+3.6778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         5682
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.3476(4) 0.2608(2) 0.7734(4) 0.0225(10) Uani 1 1 d . . .
C2 C 0.3143(4) 0.2511(3) 0.6664(4) 0.0241(10) Uani 1 1 d . . .
H2A H 0.2433 0.2456 0.6199 0.029 Uiso 1 1 calc R . .
C3 C 0.3813(4) 0.2494(3) 0.6267(4) 0.0229(10) Uani 1 1 d . . .
H3A H 0.3561 0.2429 0.5541 0.028 Uiso 1 1 calc R . .
C4 C 0.4856(4) 0.2572(2) 0.6929(4) 0.0219(10) Uani 1 1 d . . .
C5 C 0.6851(4) 0.2556(3) 0.7373(4) 0.0229(10) Uani 1 1 d . . .
C6 C 0.7638(4) 0.2458(3) 0.7124(4) 0.0232(10) Uani 1 1 d . . .
H6A H 0.7475 0.2359 0.6421 0.028 Uiso 1 1 calc R . .
C7 C 0.8641(4) 0.2505(3) 0.7874(5) 0.0279(11) Uani 1 1 d . . .
H7A H 0.9165 0.2443 0.7690 0.034 Uiso 1 1 calc R . .
C8 C 0.8893(4) 0.2645(3) 0.8924(4) 0.0309(11) Uani 1 1 d . . .
H8A H 0.9585 0.2679 0.9448 0.037 Uiso 1 1 calc R . .
C9 C 0.8125(4) 0.2731(3) 0.9178(4) 0.0254(10) Uani 1 1 d . . .
H9A H 0.8297 0.2822 0.9884 0.030 Uiso 1 1 calc R . .
C10 C 0.7090(4) 0.2689(3) 0.8420(4) 0.0213(9) Uani 1 1 d . . .
C11 C 0.6311(4) 0.2795(3) 0.8758(4) 0.0228(9) Uani 1 1 d . . .
C12 C 0.5221(4) 0.2682(2) 0.8005(4) 0.0222(9) Uani 1 1 d . . .
C13 C 0.4514(4) 0.2697(3) 0.8363(4) 0.0210(9) Uani 1 1 d . . .
H13A H 0.4761 0.2774 0.9087 0.025 Uiso 1 1 calc R . .
C14 C 0.1072(4) 0.0553(3) 0.7448(4) 0.0338(11) Uani 1 1 d . . .
H14A H 0.1058 -0.0160 0.7431 0.041 Uiso 1 1 calc R . .
H14B H 0.0643 0.0771 0.7752 0.041 Uiso 1 1 calc R . .
C15 C 0.0622(4) 0.0937(4) 0.6337(4) 0.0448(13) Uani 1 1 d . . .
H15C H -0.0094 0.0743 0.5940 0.054 Uiso 1 1 calc R . .
H15B H 0.1004 0.0672 0.6009 0.054 Uiso 1 1 calc R . .
H15A H 0.0669 0.1642 0.6352 0.054 Uiso 1 1 calc R . .
C16 C 0.3091(4) 0.0255(3) 0.7783(4) 0.0338(11) Uani 1 1 d . . .
H16A H 0.2808 -0.0406 0.7629 0.041 Uiso 1 1 calc R . .
H16B H 0.2983 0.0544 0.7121 0.041 Uiso 1 1 calc R . .
C17 C 0.4235(4) 0.0189(3) 0.8517(5) 0.0419(13) Uani 1 1 d . . .
H17C H 0.4569 -0.0109 0.8155 0.050 Uiso 1 1 calc R . .
H17B H 0.4359 -0.0203 0.9121 0.050 Uiso 1 1 calc R . .
H17A H 0.4512 0.0837 0.8747 0.050 Uiso 1 1 calc R . .
C18 C 0.2743(4) 0.0480(3) 0.9553(4) 0.0318(10) Uani 1 1 d . . .
H18A H 0.3462 0.0657 1.0021 0.038 Uiso 1 1 calc R . .
H18B H 0.2324 0.0804 0.9818 0.038 Uiso 1 1 calc R . .
C19 C 0.2634(5) -0.0614(3) 0.9628(4) 0.0415(12) Uani 1 1 d . . .
H19C H 0.2790 -0.0783 1.0337 0.050 Uiso 1 1 calc R . .
H19B H 0.3109 -0.0948 0.9454 0.050 Uiso 1 1 calc R . .
H19A H 0.1935 -0.0809 0.9142 0.050 Uiso 1 1 calc R . .
C20 C 0.3679(4) 0.4899(3) 0.8588(4) 0.0338(11) Uani 1 1 d . . .
H20A H 0.3636 0.5532 0.8876 0.041 Uiso 1 1 calc R . .
H20B H 0.4210 0.4519 0.9164 0.041 Uiso 1 1 calc R . .
C21 C 0.4026(5) 0.5068(3) 0.7788(5) 0.0449(13) Uani 1 1 d . . .
H21C H 0.4729 0.5307 0.8134 0.054 Uiso 1 1 calc R . .
H21B H 0.3580 0.5545 0.7281 0.054 Uiso 1 1 calc R . .
H21A H 0.3993 0.4461 0.7433 0.054 Uiso 1 1 calc R . .
C22 C 0.1867(4) 0.4927(3) 0.8791(4) 0.0332(11) Uani 1 1 d . . .
H22A H 0.1809 0.5617 0.8597 0.040 Uiso 1 1 calc R . .
H22B H 0.1169 0.4678 0.8549 0.040 Uiso 1 1 calc R . .
C23 C 0.2466(4) 0.4843(3) 0.9966(4) 0.0367(11) Uani 1 1 d . . .
H23C H 0.2145 0.5242 1.0277 0.044 Uiso 1 1 calc R . .
H23B H 0.3167 0.5062 1.0209 0.044 Uiso 1 1 calc R . .
H23A H 0.2472 0.4169 1.0168 0.044 Uiso 1 1 calc R . .
C24 C 0.1668(4) 0.4620(3) 0.6764(4) 0.0403(12) Uani 1 1 d . . .
H24A H 0.1621 0.5331 0.6712 0.048 Uiso 1 1 calc R . .
H24B H 0.2006 0.4394 0.6367 0.048 Uiso 1 1 calc R . .
C25 C 0.0604(5) 0.4198(4) 0.6291(5) 0.0510(15) Uani 1 1 d . . .
H25C H 0.0226 0.4373 0.5555 0.061 Uiso 1 1 calc R . .
H25B H 0.0251 0.4453 0.6653 0.061 Uiso 1 1 calc R . .
H25A H 0.0649 0.3495 0.6358 0.061 Uiso 1 1 calc R . .
O1 O 0.6583(2) 0.2960(2) 0.9681(2) 0.0270(6) Uani 1 1 d . . .
P1 P 0.23791(9) 0.09588(8) 0.82697(8) 0.0242(3) Uani 1 1 d . . .
P2 P 0.24448(9) 0.42747(8) 0.81301(10) 0.0258(3) Uani 1 1 d . . .
S1 S 0.56213(9) 0.25133(7) 0.63347(9) 0.0224(2) Uani 1 1 d . . .
Pt1 Pt 0.246957(12) 0.261922(11) 0.827187(12) 0.02015(8) Uani 1 1 d . . .
Cl1 Cl 0.12496(9) 0.26127(7) 0.88904(10) 0.0258(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C13 1.379(7) . ?
C1 C2 1.411(7) . ?
C1 Pt1 2.010(5) . ?
C2 C3 1.382(7) . ?
C3 C4 1.391(7) . ?
C4 C12 1.412(7) . ?
C4 S1 1.745(5) . ?
C5 C6 1.398(7) . ?
C5 C10 1.415(7) . ?
C5 S1 1.738(5) . ?
C6 C7 1.372(7) . ?
C7 C8 1.416(8) . ?
C8 C9 1.373(7) . ?
C9 C10 1.409(7) . ?
C10 C11 1.477(6) . ?
C11 O1 1.237(5) . ?
C11 C12 1.474(7) . ?
C12 C13 1.392(6) . ?
C14 C15 1.531(7) . ?
C14 P1 1.825(5) . ?
C16 C17 1.525(7) . ?
C16 P1 1.827(5) . ?
C18 C19 1.537(6) . ?
C18 P1 1.820(5) . ?
C20 C21 1.515(7) . ?
C20 P2 1.850(5) . ?
C22 C23 1.521(7) . ?
C22 P2 1.822(5) . ?
C24 C25 1.515(8) . ?
C24 P2 1.835(5) . ?
P1 Pt1 2.3084(11) . ?
P2 Pt1 2.3058(11) . ?
Pt1 Cl1 2.4001(13) . ?

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
C13 C1 C2 115.9(5) . . ?
C13 C1 Pt1 123.4(4) . . ?
C2 C1 Pt1 120.7(4) . . ?
C3 C2 C1 122.3(5) . . ?
C2 C3 C4 120.1(5) . . ?
C3 C4 C12 119.5(4) . . ?
C3 C4 S1 115.6(4) . . ?
C12 C4 S1 124.9(4) . . ?
C6 C5 C10 119.6(5) . . ?
C6 C5 S1 115.9(4) . . ?
C10 C5 S1 124.5(4) . . ?
C7 C6 C5 121.2(5) . . ?
C6 C7 C8 119.9(5) . . ?
C9 C8 C7 119.3(5) . . ?
C8 C9 C10 121.8(5) . . ?
C9 C10 C5 118.1(4) . . ?
C9 C10 C11 118.4(4) . . ?
C5 C10 C11 123.5(4) . . ?
O1 C11 C12 120.3(4) . . ?
O1 C11 C10 119.4(4) . . ?
C12 C11 C10 120.3(4) . . ?
C13 C12 C4 118.1(4) . . ?
C13 C12 C11 118.9(4) . . ?
C4 C12 C11 123.0(4) . . ?
C1 C13 C12 124.2(5) . . ?
C15 C14 P1 112.3(3) . . ?
C17 C16 P1 115.0(3) . . ?
C19 C18 P1 116.5(3) . . ?
C21 C20 P2 116.4(4) . . ?
C23 C22 P2 113.3(3) . . ?
C25 C24 P2 112.0(4) . . ?
C18 P1 C14 105.3(2) . . ?
C18 P1 C16 105.8(2) . . ?
C14 P1 C16 102.5(2) . . ?
C18 P1 Pt1 112.01(14) . . ?
C14 P1 Pt1 110.64(16) . . ?
C16 P1 Pt1 119.29(15) . . ?
C22 P2 C24 103.9(2) . . ?
C22 P2 C20 102.7(2) . . ?
C24 P2 C20 105.8(2) . . ?
C22 P2 Pt1 116.00(15) . . ?
C24 P2 Pt1 109.46(16) . . ?
C20 P2 Pt1 117.67(15) . . ?
C5 S1 C4 103.4(3) . . ?
C1 Pt1 P2 87.42(10) . . ?
C1 Pt1 P1 92.63(10) . . ?
P2 Pt1 P1 175.07(4) . . ?
C1 Pt1 Cl1 178.98(13) . . ?
P2 Pt1 Cl1 93.21(4) . . ?
P1 Pt1 Cl1 86.67(4) . . ?

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
C13 C1 C2 C3 0.8(5) . . . . ?
Pt1 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C12 -0.9(5) . . . . ?
C2 C3 C4 S1 178.6(3) . . . . ?
C10 C5 C6 C7 -1.0(6) . . . . ?
S1 C5 C6 C7 178.3(3) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 C5 -0.1(6) . . . . ?
C8 C9 C10 C11 -179.6(4) . . . . ?
C6 C5 C10 C9 0.8(5) . . . . ?
S1 C5 C10 C9 -178.5(3) . . . . ?
C6 C5 C10 C11 -179.8(3) . . . . ?
S1 C5 C10 C11 0.9(5) . . . . ?
C9 C10 C11 O1 3.2(6) . . . . ?
C5 C10 C11 O1 -176.2(4) . . . . ?
C9 C10 C11 C12 -175.3(3) . . . . ?
C5 C10 C11 C12 5.3(6) . . . . ?
C3 C4 C12 C13 0.7(5) . . . . ?
S1 C4 C12 C13 -178.7(3) . . . . ?
C3 C4 C12 C11 -178.3(3) . . . . ?
S1 C4 C12 C11 2.2(5) . . . . ?
O1 C11 C12 C13 -4.4(6) . . . . ?
C10 C11 C12 C13 174.1(3) . . . . ?
O1 C11 C12 C4 174.6(4) . . . . ?
C10 C11 C12 C4 -6.9(6) . . . . ?
C2 C1 C13 C12 -1.0(5) . . . . ?
Pt1 C1 C13 C12 179.4(3) . . . . ?
C4 C12 C13 C1 0.3(6) . . . . ?
C11 C12 C13 C1 179.4(3) . . . . ?
C19 C18 P1 C14 55.3(4) . . . . ?
C19 C18 P1 C16 -52.9(4) . . . . ?
C19 C18 P1 Pt1 175.6(3) . . . . ?
C15 C14 P1 C18 177.2(4) . . . . ?
C15 C14 P1 C16 -72.3(4) . . . . ?
C15 C14 P1 Pt1 56.0(4) . . . . ?
C17 C16 P1 C18 -51.4(4) . . . . ?
C17 C16 P1 C14 -161.5(3) . . . . ?
C17 C16 P1 Pt1 75.9(4) . . . . ?
C23 C22 P2 C24 -173.3(3) . . . . ?
C23 C22 P2 C20 -63.2(4) . . . . ?
C23 C22 P2 Pt1 66.6(4) . . . . ?
C25 C24 P2 C22 -69.4(4) . . . . ?
C25 C24 P2 C20 -177.2(4) . . . . ?
C25 C24 P2 Pt1 55.1(4) . . . . ?
C21 C20 P2 C22 -139.8(3) . . . . ?
C21 C20 P2 C24 -31.1(4) . . . . ?
C21 C20 P2 Pt1 91.5(4) . . . . ?
C6 C5 S1 C4 176.1(3) . . . . ?
C10 C5 S1 C4 -4.6(4) . . . . ?
C3 C4 S1 C5 -176.4(3) . . . . ?
C12 C4 S1 C5 3.1(4) . . . . ?
C13 C1 Pt1 P2 87.2(3) . . . . ?
C2 C1 Pt1 P2 -92.3(3) . . . . ?
C13 C1 Pt1 P1 -97.7(3) . . . . ?
C2 C1 Pt1 P1 82.7(3) . . . . ?
C13 C1 Pt1 Cl1 -145(7) . . . . ?
C2 C1 Pt1 Cl1 36(7) . . . . ?
C22 P2 Pt1 C1 -166.0(2) . . . . ?
C24 P2 Pt1 C1 76.9(2) . . . . ?
C20 P2 Pt1 C1 -43.8(2) . . . . ?
C22 P2 Pt1 P1 103.3(5) . . . . ?
C24 P2 Pt1 P1 -13.8(5) . . . . ?
C20 P2 Pt1 P1 -134.6(5) . . . . ?
C22 P2 Pt1 Cl1 14.8(2) . . . . ?
C24 P2 Pt1 Cl1 -102.3(2) . . . . ?
C20 P2 Pt1 Cl1 136.98(18) . . . . ?
C18 P1 Pt1 C1 121.3(2) . . . . ?
C14 P1 Pt1 C1 -121.5(2) . . . . ?
C16 P1 Pt1 C1 -3.0(2) . . . . ?
C18 P1 Pt1 P2 -148.2(5) . . . . ?
C14 P1 Pt1 P2 -31.0(5) . . . . ?
C16 P1 Pt1 P2 87.6(5) . . . . ?
C18 P1 Pt1 Cl1 -59.45(18) . . . . ?
C14 P1 Pt1 Cl1 57.76(17) . . . . ?
C16 P1 Pt1 Cl1 176.28(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.79
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.078
_refine_diff_density_min         -2.445
_refine_diff_density_rms         0.172

_database_code_depnum_ccdc_archive 'CCDC 1017997'
#######################################################################
#
#                 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_fgbw09

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H37 N O P2 Pt S'
_chemical_formula_sum            'C26 H37 N O P2 Pt S'
_chemical_formula_weight         668.66

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.4046(5)
_cell_length_b                   12.8787(9)
_cell_length_c                   14.4893(10)
_cell_angle_alpha                83.228(6)
_cell_angle_beta                 78.081(6)
_cell_angle_gamma                78.527(5)
_cell_volume                     1320.66(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28800
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    5.532
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3134
_exptl_absorpt_correction_T_max  0.6362
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
'X-SHAPE 2.07 (03-Aug-2005) Stoe & Cie, Darmstadt, Germany'
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19627
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.77
_reflns_number_total             5594
_reflns_number_gt                4974
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0431P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5594
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Pt1 Pt 0.44266(3) 0.749137(15) 0.244352(14) 0.01328(7) Uani 1 1 d . . .
S1 S -0.13287(17) 0.41015(10) 0.25999(10) 0.0183(3) Uani 1 1 d . . .
P1 P 0.49731(19) 0.74776(11) 0.08164(10) 0.0201(3) Uani 1 1 d . . .
P2 P 0.36377(17) 0.75721(10) 0.40610(9) 0.0153(2) Uani 1 1 d . . .
O1 O 0.4586(5) 0.3148(3) 0.2989(3) 0.0194(7) Uani 1 1 d . . .
N1 N 0.7158(7) 0.9165(4) 0.2167(4) 0.0304(11) Uani 1 1 d . . .
C1 C 0.2669(7) 0.6413(4) 0.2578(4) 0.0181(10) Uani 1 1 d . . .
C2 C 0.0777(7) 0.6739(4) 0.2468(4) 0.0166(10) Uani 1 1 d . . .
H2A H 0.0292 0.7477 0.2383 0.020 Uiso 1 1 calc R . .
C3 C -0.0382(7) 0.6022(4) 0.2480(4) 0.0172(10) Uani 1 1 d . . .
H3A H -0.1645 0.6271 0.2407 0.021 Uiso 1 1 calc R . .
C4 C 0.0289(7) 0.4921(4) 0.2600(4) 0.0169(10) Uani 1 1 d . . .
C5 C 0.0067(7) 0.2828(4) 0.2549(4) 0.0166(10) Uani 1 1 d . . .
C6 C -0.0830(7) 0.2014(4) 0.2407(4) 0.0184(10) Uani 1 1 d . . .
H6A H -0.2112 0.2173 0.2347 0.022 Uiso 1 1 calc R . .
C7 C 0.0131(8) 0.0988(5) 0.2354(4) 0.0270(12) Uani 1 1 d . . .
H7A H -0.0495 0.0439 0.2270 0.032 Uiso 1 1 calc R . .
C8 C 0.2017(8) 0.0748(4) 0.2423(4) 0.0226(11) Uani 1 1 d . . .
H8A H 0.2695 0.0044 0.2356 0.027 Uiso 1 1 calc R . .
C9 C 0.2906(7) 0.1545(4) 0.2590(4) 0.0189(10) Uani 1 1 d . . .
H9A H 0.4179 0.1372 0.2665 0.023 Uiso 1 1 calc R . .
C10 C 0.1949(7) 0.2606(4) 0.2649(4) 0.0155(10) Uani 1 1 d . . .
C11 C 0.2975(7) 0.3421(4) 0.2816(3) 0.0154(9) Uani 1 1 d . . .
C12 C 0.2145(7) 0.4559(4) 0.2714(4) 0.0164(9) Uani 1 1 d . . .
C13 C 0.3293(7) 0.5319(4) 0.2706(4) 0.0169(10) Uani 1 1 d . . .
H13A H 0.4549 0.5072 0.2792 0.020 Uiso 1 1 calc R . .
C14 C 0.6193(7) 0.8566(4) 0.2273(4) 0.0200(11) Uani 1 1 d . . .
C15 C 0.1148(7) 0.7618(4) 0.4577(4) 0.0203(10) Uani 1 1 d . . .
H15A H 0.0739 0.6997 0.4394 0.024 Uiso 1 1 calc R . .
H15B H 0.0995 0.7557 0.5275 0.024 Uiso 1 1 calc R . .
C16 C -0.0124(8) 0.8632(5) 0.4269(5) 0.0284(13) Uani 1 1 d . . .
H16A H 0.0294 0.9253 0.4429 0.043 Uiso 1 1 calc R . .
H16B H -0.1420 0.8624 0.4596 0.043 Uiso 1 1 calc R . .
H16C H -0.0062 0.8670 0.3584 0.043 Uiso 1 1 calc R . .
C17 C 0.4750(8) 0.6420(4) 0.4743(4) 0.0236(11) Uani 1 1 d . . .
H17A H 0.4082 0.6424 0.5409 0.028 Uiso 1 1 calc R . .
H17B H 0.4600 0.5765 0.4495 0.028 Uiso 1 1 calc R . .
C18 C 0.6835(8) 0.6381(5) 0.4720(4) 0.0285(13) Uani 1 1 d . . .
H18A H 0.6993 0.6989 0.5023 0.043 Uiso 1 1 calc R . .
H18B H 0.7505 0.6408 0.4062 0.043 Uiso 1 1 calc R . .
H18C H 0.7345 0.5720 0.5060 0.043 Uiso 1 1 calc R . .
C19 C 0.4227(7) 0.8731(4) 0.4457(4) 0.0186(10) Uani 1 1 d . . .
H19A H 0.5601 0.8697 0.4275 0.022 Uiso 1 1 calc R . .
H19B H 0.3620 0.9376 0.4117 0.022 Uiso 1 1 calc R . .
C20 C 0.3650(9) 0.8852(4) 0.5520(4) 0.0250(12) Uani 1 1 d . . .
H20A H 0.4115 0.9459 0.5675 0.038 Uiso 1 1 calc R . .
H20B H 0.4186 0.8204 0.5868 0.038 Uiso 1 1 calc R . .
H20C H 0.2278 0.8971 0.5699 0.038 Uiso 1 1 calc R . .
C21 C 0.7421(9) 0.7287(6) 0.0210(5) 0.0377(15) Uani 1 1 d . . .
H21A H 0.7469 0.7593 -0.0452 0.045 Uiso 1 1 calc R . .
H21B H 0.8106 0.7693 0.0516 0.045 Uiso 1 1 calc R . .
C22 C 0.8429(10) 0.6148(7) 0.0202(6) 0.0461(18) Uani 1 1 d . . .
H22A H 0.8297 0.5815 0.0851 0.069 Uiso 1 1 calc R . .
H22B H 0.9762 0.6127 -0.0068 0.069 Uiso 1 1 calc R . .
H22C H 0.7884 0.5760 -0.0182 0.069 Uiso 1 1 calc R . .
C23 C 0.4034(11) 0.8790(5) 0.0295(5) 0.0375(15) Uani 1 1 d . . .
H23A H 0.4564 0.9333 0.0530 0.045 Uiso 1 1 calc R . .
H23C H 0.4455 0.8811 -0.0400 0.045 Uiso 1 1 calc R . .
C24 C 0.1938(12) 0.9072(6) 0.0513(7) 0.051(2) Uani 1 1 d . . .
H24A H 0.1501 0.9019 0.1201 0.077 Uiso 1 1 calc R . .
H24B H 0.1400 0.8582 0.0227 0.077 Uiso 1 1 calc R . .
H24C H 0.1540 0.9801 0.0255 0.077 Uiso 1 1 calc R . .
C25 C 0.3891(8) 0.6541(5) 0.0355(4) 0.0250(11) Uani 1 1 d . . .
H25A H 0.4435 0.5810 0.0573 0.030 Uiso 1 1 calc R . .
H25B H 0.2533 0.6661 0.0628 0.030 Uiso 1 1 calc R . .
C26 C 0.4133(9) 0.6619(5) -0.0723(4) 0.0311(13) Uani 1 1 d . . .
H26A H 0.3403 0.6147 -0.0907 0.047 Uiso 1 1 calc R . .
H26B H 0.5462 0.6407 -0.1000 0.047 Uiso 1 1 calc R . .
H26C H 0.3687 0.7353 -0.0953 0.047 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
Pt1 C14 2.048(6) . ?
Pt1 C1 2.052(5) . ?
Pt1 P2 2.3049(13) . ?
Pt1 P1 2.3098(14) . ?
S1 C4 1.747(5) . ?
S1 C5 1.757(5) . ?
P1 C21 1.825(7) . ?
P1 C25 1.828(6) . ?
P1 C23 1.832(6) . ?
P2 C19 1.820(5) . ?
P2 C15 1.833(5) . ?
P2 C17 1.833(5) . ?
O1 C11 1.243(6) . ?
N1 C14 1.129(8) . ?
C1 C13 1.396(7) . ?
C1 C2 1.417(7) . ?
C2 C3 1.377(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.408(7) . ?
C3 H3A 0.9500 . ?
C4 C12 1.398(7) . ?
C5 C10 1.400(7) . ?
C5 C6 1.403(7) . ?
C6 C7 1.373(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.392(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.412(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.479(7) . ?
C11 C12 1.476(7) . ?
C12 C13 1.415(7) . ?
C13 H13A 0.9500 . ?
C15 C16 1.530(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.528(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.528(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.509(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.497(11) . ?
C23 H23A 0.9900 . ?
C23 H23C 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C14 Pt1 C1 178.6(2) . . ?
C14 Pt1 P2 93.52(15) . . ?
C1 Pt1 P2 87.92(14) . . ?
C14 Pt1 P1 88.16(15) . . ?
C1 Pt1 P1 90.39(14) . . ?
P2 Pt1 P1 175.39(5) . . ?
C4 S1 C5 103.1(2) . . ?
C21 P1 C25 106.1(3) . . ?
C21 P1 C23 101.7(3) . . ?
C25 P1 C23 105.3(3) . . ?
C21 P1 Pt1 116.7(2) . . ?
C25 P1 Pt1 116.0(2) . . ?
C23 P1 Pt1 109.5(2) . . ?
C19 P2 C15 104.7(2) . . ?
C19 P2 C17 105.9(2) . . ?
C15 P2 C17 101.8(3) . . ?
C19 P2 Pt1 113.05(18) . . ?
C15 P2 Pt1 115.71(17) . . ?
C17 P2 Pt1 114.5(2) . . ?
C13 C1 C2 116.1(5) . . ?
C13 C1 Pt1 122.4(4) . . ?
C2 C1 Pt1 121.3(4) . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C12 C4 C3 119.4(5) . . ?
C12 C4 S1 124.8(4) . . ?
C3 C4 S1 115.8(4) . . ?
C10 C5 C6 120.6(4) . . ?
C10 C5 S1 123.8(4) . . ?
C6 C5 S1 115.6(4) . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C5 C10 C9 117.8(5) . . ?
C5 C10 C11 123.5(4) . . ?
C9 C10 C11 118.7(4) . . ?
O1 C11 C12 119.9(5) . . ?
O1 C11 C10 119.8(4) . . ?
C12 C11 C10 120.2(4) . . ?
C4 C12 C13 118.5(4) . . ?
C4 C12 C11 122.9(5) . . ?
C13 C12 C11 118.5(4) . . ?
C1 C13 C12 123.2(4) . . ?
C1 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
N1 C14 Pt1 179.0(5) . . ?
C16 C15 P2 113.7(4) . . ?
C16 C15 H15A 108.8 . . ?
P2 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
P2 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 114.4(4) . . ?
C18 C17 H17A 108.6 . . ?
P2 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
P2 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
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 . . ?
C20 C19 P2 115.2(4) . . ?
C20 C19 H19A 108.5 . . ?
P2 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
P2 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 115.2(5) . . ?
C22 C21 H21A 108.5 . . ?
P1 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
P1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 113.9(5) . . ?
C24 C23 H23A 108.8 . . ?
P1 C23 H23A 108.8 . . ?
C24 C23 H23C 108.8 . . ?
P1 C23 H23C 108.8 . . ?
H23A C23 H23C 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P1 114.7(4) . . ?
C26 C25 H25A 108.6 . . ?
P1 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
P1 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.77
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.017
_refine_diff_density_min         -3.110
_refine_diff_density_rms         0.168

_exptl_crystal_preparation       Luminescent
_database_code_depnum_ccdc_archive 'CCDC 1017999'
