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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mls_10_59_1_0ma

_audit_creation_date             2014-04-09T13:10:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 (tBuP(O)N)PtMe2
;
_chemical_name_common            (tBuP(O)N)PtMe2
_chemical_formula_moiety         (tBuP(O)N)PtMe2
_chemical_formula_sum            'C15 H28 N O P Pt'
_chemical_formula_weight         464.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                   14.183(4)
_cell_length_b                   8.830(3)
_cell_length_c                   13.514(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.220(13)
_cell_angle_gamma                90
_cell_volume                     1685.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    825
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       chard
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_special_details           
;
  60 seconds, 1 degree, 40 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.3854
_exptl_absorpt_correction_T_max  0.6784

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1628
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_number            29750
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.96
_reflns_number_total             2989
_reflns_number_gt                2220
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+178.3907P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2989
_refine_ls_number_parameters     202
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1115
_refine_ls_wR_factor_ref         0.2456
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         7.777
_refine_diff_density_min         -5.048
_refine_diff_density_rms         0.383

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
Pt Pt -1.7033 8.3905 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1886(13) 0.546(2) 0.1806(14) 0.027(2) Uani 0.810(2) 1 d PD A 1
N1 N 0.0905(13) 0.331(2) 0.1454(17) 0.027(2) Uani 0.810(2) 1 d PD A 1
C1 C 0.1018(16) 0.487(3) 0.153(3) 0.027(2) Uani 0.810(2) 1 d PD A 1
C2 C 0.0257(15) 0.585(3) 0.139(2) 0.027(2) Uani 0.810(2) 1 d PD A 1
H2 H 0.0341 0.6914 0.1476 0.033 Uiso 0.810(2) 1 calc PR A 1
C3 C -0.0629(17) 0.525(3) 0.111(2) 0.027(2) Uani 0.810(2) 1 d PD A 1
H3 H -0.1158 0.5896 0.0963 0.033 Uiso 0.810(2) 1 calc PR A 1
C4 C -0.0739(17) 0.370(3) 0.105(2) 0.027(2) Uani 0.810(2) 1 d PD A 1
H4 H -0.1354 0.3307 0.0873 0.033 Uiso 0.810(2) 1 calc PR A 1
C5 C -0.0002(15) 0.270(3) 0.123(2) 0.027(2) Uani 0.810(2) 1 d PDU A 1
H5 H -0.0103 0.1636 0.1212 0.033 Uiso 0.810(2) 1 calc PR A 1
P1 P 0.2776(5) 0.4199(8) 0.2116(5) 0.0199(15) Uani 0.810(2) 1 d PD A 1
Pt1 Pt 0.20986(8) 0.19622(14) 0.17920(9) 0.0249(3) Uani 0.810(2) 1 d PD A 1
C6 C 0.3648(18) 0.490(4) 0.129(2) 0.019(5) Uani 0.810(2) 1 d PD A 1
C7 C 0.311(3) 0.471(5) 0.021(2) 0.032(8) Uani 0.810(2) 1 d PD A 1
H7A H 0.3575 0.4734 -0.029 0.047 Uiso 0.810(2) 1 calc PR A 1
H7B H 0.266 0.5543 0.0079 0.047 Uiso 0.810(2) 1 calc PR A 1
H7C H 0.2774 0.3743 0.0165 0.047 Uiso 0.810(2) 1 calc PR A 1
C8 C 0.393(2) 0.653(3) 0.138(3) 0.033(7) Uani 0.810(2) 1 d PD A 1
H8A H 0.4316 0.6689 0.2008 0.049 Uiso 0.810(2) 1 calc PR A 1
H8B H 0.3355 0.7159 0.1369 0.049 Uiso 0.810(2) 1 calc PR A 1
H8C H 0.4287 0.6812 0.0824 0.049 Uiso 0.810(2) 1 calc PR A 1
C9 C 0.447(2) 0.385(3) 0.135(2) 0.030(7) Uani 0.810(2) 1 d PD A 1
H9A H 0.4799 0.3934 0.0737 0.045 Uiso 0.810(2) 1 calc PR A 1
H9B H 0.4254 0.2803 0.1414 0.045 Uiso 0.810(2) 1 calc PR A 1
H9C H 0.4915 0.411 0.1921 0.045 Uiso 0.810(2) 1 calc PR A 1
C10 C 0.305(2) 0.482(4) 0.3430(19) 0.026(4) Uani 0.810(2) 1 d PD A 1
C11 C 0.314(2) 0.653(3) 0.357(2) 0.029(7) Uani 0.810(2) 1 d PD A 1
H11A H 0.2612 0.7035 0.3181 0.043 Uiso 0.810(2) 1 calc PR A 1
H11B H 0.3739 0.6872 0.3344 0.043 Uiso 0.810(2) 1 calc PR A 1
H11C H 0.312 0.6778 0.4274 0.043 Uiso 0.810(2) 1 calc PR A 1
C12 C 0.2232(18) 0.424(3) 0.3942(18) 0.018(6) Uani 0.810(2) 1 d PD A 1
H12A H 0.2044 0.3245 0.3671 0.027 Uiso 0.810(2) 1 calc PR A 1
H12B H 0.1698 0.4944 0.3834 0.027 Uiso 0.810(2) 1 calc PR A 1
H12C H 0.2419 0.4149 0.4655 0.027 Uiso 0.810(2) 1 calc PR A 1
C13 C 0.3967(17) 0.402(3) 0.387(2) 0.026(4) Uani 0.810(2) 1 d PD A 1
H13A H 0.4099 0.4308 0.4572 0.039 Uiso 0.810(2) 1 calc PR A 1
H13B H 0.4498 0.4329 0.3502 0.039 Uiso 0.810(2) 1 calc PR A 1
H13C H 0.3883 0.2922 0.3823 0.039 Uiso 0.810(2) 1 calc PR A 1
C14 C 0.325(2) 0.060(4) 0.212(3) 0.044(9) Uani 0.810(2) 1 d PD A 1
H14A H 0.3101 -0.0162 0.2611 0.066 Uiso 0.810(2) 1 calc PR A 1
H14B H 0.3786 0.1218 0.24 0.066 Uiso 0.810(2) 1 calc PR A 1
H14C H 0.3418 0.0098 0.1517 0.066 Uiso 0.810(2) 1 calc PR A 1
C15 C 0.1357(19) -0.007(4) 0.135(3) 0.027(7) Uani 0.810(2) 1 d PDU A 1
H15A H 0.1803 -0.092 0.1382 0.041 Uiso 0.810(2) 1 calc PR A 1
H15B H 0.106 0.0042 0.0675 0.041 Uiso 0.810(2) 1 calc PR A 1
H15C H 0.0868 -0.0264 0.1807 0.041 Uiso 0.810(2) 1 calc PR A 1
O100 O 0.182(3) 0.426(5) 0.200(5) 0.027(2) Uani 0.190(2) 1 d PD A 2
N101 N 0.081(2) 0.626(4) 0.155(6) 0.027(2) Uani 0.190(2) 1 d PGD A 2
C101 C 0.099(3) 0.471(4) 0.155(7) 0.027(2) Uani 0.190(2) 1 d PGD A 2
C102 C 0.025(4) 0.371(4) 0.129(7) 0.027(2) Uani 0.190(2) 1 d PGDU A 2
H102 H 0.0369 0.2651 0.1286 0.033 Uiso 0.190(2) 1 calc PR A 2
C103 C -0.065(3) 0.426(6) 0.102(7) 0.027(2) Uani 0.190(2) 1 d PGD A 2
H103 H -0.1157 0.357 0.0837 0.033 Uiso 0.190(2) 1 calc PR A 2
C104 C -0.083(2) 0.581(6) 0.102(7) 0.027(2) Uani 0.190(2) 1 d PGD A 2
H104 H -0.1446 0.6179 0.0836 0.033 Uiso 0.190(2) 1 calc PR A 2
C105 C -0.009(3) 0.681(5) 0.128(6) 0.027(2) Uani 0.190(2) 1 d PGD A 2
H105 H -0.0209 0.7869 0.1283 0.033 Uiso 0.190(2) 1 calc PR A 2
P2 P 0.2728(16) 0.551(3) 0.217(2) 0.0199(15) Uani 0.190(2) 1 d PD A 2
Pt2 Pt 0.1979(3) 0.7695(5) 0.1826(4) 0.0249(3) Uani 0.190(2) 1 d PD A 2
C106 C 0.352(4) 0.481(9) 0.127(5) 0.019(5) Uani 0.190(2) 1 d PD A 2
C107 C 0.440(6) 0.595(11) 0.138(10) 0.033(7) Uani 0.190(2) 1 d PD A 2
H10A H 0.4771 0.5838 0.0803 0.049 Uiso 0.190(2) 1 calc PR A 2
H10B H 0.4803 0.5712 0.1986 0.049 Uiso 0.190(2) 1 calc PR A 2
H10C H 0.417 0.699 0.1409 0.049 Uiso 0.190(2) 1 calc PR A 2
C108 C 0.395(7) 0.326(8) 0.139(8) 0.030(7) Uani 0.190(2) 1 d PD A 2
H10D H 0.3632 0.2708 0.1899 0.045 Uiso 0.190(2) 1 calc PR A 2
H10E H 0.4623 0.3356 0.1606 0.045 Uiso 0.190(2) 1 calc PR A 2
H10F H 0.3862 0.2718 0.0761 0.045 Uiso 0.190(2) 1 calc PR A 2
C109 C 0.305(9) 0.505(18) 0.024(5) 0.032(8) Uani 0.190(2) 1 d PD A 2
H10G H 0.3515 0.4885 -0.0229 0.047 Uiso 0.190(2) 1 d PR A 2
H10H H 0.2834 0.6075 0.0191 0.047 Uiso 0.190(2) 1 d PR A 2
H10I H 0.2531 0.4371 0.0095 0.047 Uiso 0.190(2) 1 d PR A 2
C110 C 0.309(5) 0.503(9) 0.349(3) 0.026(4) Uani 0.190(2) 1 d PD A 2
C111 C 0.314(6) 0.334(7) 0.370(6) 0.026(4) Uani 0.190(2) 1 d PD A 2
H11D H 0.2586 0.2838 0.3371 0.039 Uiso 0.190(2) 1 calc PR A 2
H11E H 0.3165 0.3171 0.4421 0.039 Uiso 0.190(2) 1 calc PR A 2
H11F H 0.3717 0.2924 0.3452 0.039 Uiso 0.190(2) 1 calc PR A 2
C112 C 0.403(5) 0.576(12) 0.372(7) 0.05(4) Uani 0.190(2) 1 d PDU A 2
H11G H 0.4149 0.6456 0.3201 0.082 Uiso 0.190(2) 1 d PR A 2
H11H H 0.4511 0.4998 0.3778 0.082 Uiso 0.190(2) 1 d PR A 2
H11I H 0.4031 0.6301 0.4338 0.082 Uiso 0.190(2) 1 d PR A 2
C113 C 0.236(6) 0.581(10) 0.412(5) 0.02(3) Uani 0.190(2) 1 d PDU A 2
H11J H 0.2085 0.5061 0.4542 0.037 Uiso 0.190(2) 1 calc PR A 2
H11K H 0.1852 0.627 0.3672 0.037 Uiso 0.190(2) 1 calc PR A 2
H11L H 0.2675 0.6605 0.4534 0.037 Uiso 0.190(2) 1 calc PR A 2
C114 C 0.302(6) 0.916(7) 0.237(11) 0.044(9) Uani 0.190(2) 1 d PD A 2
H11M H 0.3362 0.8722 0.2961 0.066 Uiso 0.190(2) 1 calc PR A 2
H11N H 0.2734 1.0123 0.2534 0.066 Uiso 0.190(2) 1 calc PR A 2
H11O H 0.346 0.9325 0.1859 0.066 Uiso 0.190(2) 1 calc PR A 2
C115 C 0.116(6) 0.967(7) 0.142(14) 0.027(7) Uani 0.190(2) 1 d PDU A 2
H11P H 0.0631 0.9738 0.1841 0.041 Uiso 0.190(2) 1 calc PR A 2
H11Q H 0.0913 0.9598 0.0724 0.041 Uiso 0.190(2) 1 calc PR A 2
H11R H 0.156 1.0569 0.1523 0.041 Uiso 0.190(2) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.36(3) . ?
O1 P1 1.704(19) . ?
N1 C1 1.39(2) . ?
N1 C5 1.40(2) . ?
N1 Pt1 2.088(18) . ?
C1 C2 1.38(2) . ?
C2 C3 1.39(2) . ?
C2 H2 0.95 . ?
C3 C4 1.38(2) . ?
C3 H3 0.95 . ?
C4 C5 1.37(2) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
P1 C6 1.85(2) . ?
P1 C10 1.87(3) . ?
P1 Pt1 2.223(7) . ?
Pt1 C14 2.05(3) . ?
Pt1 C15 2.14(3) . ?
C6 C8 1.50(4) . ?
C6 C9 1.49(4) . ?
C6 C7 1.59(4) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C7 H10G 0.8692 . ?
C7 H10I 0.8784 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.49(4) . ?
C10 C11 1.52(5) . ?
C10 C13 1.56(4) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
O100 C101 1.34(3) . ?
O100 P2 1.70(3) . ?
N101 C101 1.39 . ?
N101 C105 1.39 . ?
N101 Pt2 2.09(2) . ?
C101 C102 1.39 . ?
C102 C103 1.39 . ?
C102 H102 0.95 . ?
C103 C104 1.39 . ?
C103 H103 0.95 . ?
C104 C105 1.39 . ?
C104 H104 0.95 . ?
C105 H105 0.95 . ?
P2 C106 1.84(3) . ?
P2 C110 1.87(3) . ?
P2 Pt2 2.23(2) . ?
Pt2 C114 2.04(4) . ?
Pt2 C115 2.14(4) . ?
C106 C108 1.49(5) . ?
C106 C109 1.50(5) . ?
C106 C107 1.60(5) . ?
C107 H10A 0.98 . ?
C107 H10B 0.98 . ?
C107 H10C 0.98 . ?
C108 H10D 0.98 . ?
C108 H10E 0.98 . ?
C108 H10F 0.98 . ?
C109 H10G 0.9598 . ?
C109 H10H 0.9598 . ?
C109 H10I 0.9598 . ?
C110 C112 1.49(5) . ?
C110 C111 1.52(6) . ?
C110 C113 1.56(5) . ?
C111 H11D 0.98 . ?
C111 H11E 0.98 . ?
C111 H11F 0.98 . ?
C112 H11G 0.9598 . ?
C112 H11H 0.9598 . ?
C112 H11I 0.9598 . ?
C113 H11J 0.98 . ?
C113 H11K 0.98 . ?
C113 H11L 0.98 . ?
C114 H11M 0.98 . ?
C114 H11N 0.98 . ?
C114 H11O 0.98 . ?
C115 H11P 0.98 . ?
C115 H11Q 0.98 . ?
C115 H11R 0.98 . ?

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 P1 116.9(16) . . ?
C1 N1 C5 119.8(18) . . ?
C1 N1 Pt1 117.7(14) . . ?
C5 N1 Pt1 122.4(15) . . ?
O1 C1 C2 118(2) . . ?
O1 C1 N1 119.6(19) . . ?
C2 C1 N1 121.9(19) . . ?
C1 C2 C3 118(2) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 123(2) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 N1 117(2) . . ?
C4 C5 H5 121.4 . . ?
N1 C5 H5 121.4 . . ?
O1 P1 C6 98.9(12) . . ?
O1 P1 C10 97.2(13) . . ?
C6 P1 C10 112.7(13) . . ?
O1 P1 Pt1 103.5(7) . . ?
C6 P1 Pt1 118.6(11) . . ?
C10 P1 Pt1 119.9(12) . . ?
C14 Pt1 N1 178.9(11) . . ?
C14 Pt1 C15 86.0(12) . . ?
N1 Pt1 C15 92.9(10) . . ?
C14 Pt1 P1 99.0(9) . . ?
N1 Pt1 P1 82.1(6) . . ?
C15 Pt1 P1 173.9(9) . . ?
C8 C6 C9 113(2) . . ?
C8 C6 C7 106(3) . . ?
C9 C6 C7 107(2) . . ?
C8 C6 P1 117(2) . . ?
C9 C6 P1 109(2) . . ?
C7 C6 P1 103(2) . . ?
C6 C7 H10G 108.4 . . ?
H7B C7 H10G 102.1 . . ?
H7C C7 H10G 117.6 . . ?
C6 C7 H10H 92.1 . . ?
H7A C7 H10H 101.4 . . ?
H7C C7 H10H 132.7 . . ?
H10G C7 H10H 92.6 . . ?
C6 C7 H10I 123.7 . . ?
H7A C7 H10I 124.5 . . ?
H7B C7 H10I 68.7 . . ?
H10G C7 H10I 127.5 . . ?
H10H C7 H10I 92.1 . . ?
C12 C10 C11 110(3) . . ?
C12 C10 C13 109(2) . . ?
C11 C10 C13 110(2) . . ?
C12 C10 P1 103.7(19) . . ?
C11 C10 P1 115(2) . . ?
C13 C10 P1 109(2) . . ?
C10 C11 H11G 89.4 . . ?
H11A C11 H11G 121.6 . . ?
H11C C11 H11G 115.1 . . ?
C10 C11 H11I 90.5 . . ?
H11A C11 H11I 159.7 . . ?
H11B C11 H11I 64.8 . . ?
H11C C11 H11I 58.5 . . ?
H11G C11 H11I 59.9 . . ?
C10 C13 H11H 99.2 . . ?
H13A C13 H11H 81.1 . . ?
H13C C13 H11H 143 . . ?
C101 O100 P2 119(3) . . ?
C101 N101 C105 120 . . ?
C101 N101 Pt2 117.4(19) . . ?
C105 N101 Pt2 122.3(19) . . ?
O100 C101 N101 116(3) . . ?
O100 C101 C102 122(3) . . ?
N101 C101 C102 120 . . ?
C103 C102 C101 120 . . ?
C103 C102 H102 120 . . ?
C101 C102 H102 120 . . ?
C102 C103 C104 120 . . ?
C102 C103 H103 120 . . ?
C104 C103 H103 120 . . ?
C105 C104 C103 120 . . ?
C105 C104 H104 120 . . ?
C103 C104 H104 120 . . ?
C104 C105 N101 120 . . ?
C104 C105 H105 120 . . ?
N101 C105 H105 120 . . ?
O100 P2 C106 101(3) . . ?
O100 P2 C110 97(3) . . ?
C106 P2 C110 115(3) . . ?
O100 P2 Pt2 101.2(16) . . ?
C106 P2 Pt2 118(2) . . ?
C110 P2 Pt2 119(2) . . ?
C114 Pt2 N101 169(5) . . ?
C114 Pt2 C115 86(2) . . ?
N101 Pt2 C115 93(2) . . ?
C114 Pt2 P2 99(2) . . ?
N101 Pt2 P2 82.4(12) . . ?
C115 Pt2 P2 175(3) . . ?
C108 C106 C109 112(5) . . ?
C108 C106 C107 105(4) . . ?
C109 C106 C107 106(4) . . ?
C108 C106 P2 120(4) . . ?
C109 C106 P2 109(4) . . ?
C107 C106 P2 104(4) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C109 H10G 108.7 . . ?
C106 C109 H10H 108.1 . . ?
H10G C109 H10H 109.5 . . ?
C106 C109 H10I 111.6 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C112 C110 C111 111(4) . . ?
C112 C110 C113 109(4) . . ?
C111 C110 C113 111(4) . . ?
C112 C110 P2 105(4) . . ?
C111 C110 P2 114(4) . . ?
C113 C110 P2 106(4) . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C112 H11G 109.8 . . ?
C110 C112 H11H 109.3 . . ?
H11G C112 H11H 109.5 . . ?
C110 C112 H11I 109.3 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C110 C113 H11J 109.5 . . ?
C110 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C110 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
Pt2 C114 H11M 109.5 . . ?
Pt2 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
Pt2 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
Pt2 C115 H11P 109.5 . . ?
Pt2 C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
Pt2 C115 H11R 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996399'
#######################################################################
#
#                 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_mls_10_054_1_0ma

_audit_creation_date             2013-06-28T12:22:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 (tBuP(O)C)PtMe(CNtBu)
;
_chemical_name_common            (tBuP(O)C)PtMe(CNtBu)
_chemical_formula_moiety         'C19 H33 N2 O P Pt'
_chemical_formula_sum            'C19 H33 N2 O P Pt'
_chemical_formula_weight         531.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                   8.6571(12)
_cell_length_b                   13.566(2)
_cell_length_c                   18.381(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.684(8)
_cell_angle_gamma                90
_cell_volume                     2133.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    375
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_special_details           
;
 10 sec., 0.5 deg., 40mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.3494
_exptl_absorpt_correction_T_max  0.7319

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_number            98592
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             5412
_reflns_number_gt                4270
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)²+11.7821P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5412
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.688
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.193

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
Pt Pt -1.7033 8.3905 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.86918(2) 0.424332(16) 0.241212(11) 0.01796(8) Uani 1 1 d . . .
P1 P 0.73265(17) 0.45315(11) 0.33304(8) 0.0168(3) Uani 1 1 d . . .
O1 O 0.7936(5) 0.3716(3) 0.3970(2) 0.0214(8) Uani 1 1 d . . .
N1 N 0.9633(6) 0.2511(4) 0.4386(3) 0.0227(10) Uani 1 1 d . . .
C15 C 0.9969(7) 0.3892(5) 0.1647(3) 0.0225(12) Uani 1 1 d . . .
N2 N 1.0678(6) 0.3703(4) 0.1198(3) 0.0231(10) Uani 1 1 d . . .
C7 C 0.5173(7) 0.3196(5) 0.2784(4) 0.0294(14) Uani 1 1 d . . .
H7A H 0.5821 0.2734 0.3107 0.044 Uiso 1 1 calc R . .
H7B H 0.5583 0.3255 0.2317 0.044 Uiso 1 1 calc R . .
H7C H 0.4096 0.2953 0.269 0.044 Uiso 1 1 calc R . .
C11 C 0.7251(9) 0.6593(5) 0.3393(4) 0.0392(17) Uani 1 1 d . . .
H11A H 0.6107 0.6608 0.3303 0.059 Uiso 1 1 calc R . .
H11B H 0.7648 0.6565 0.2921 0.059 Uiso 1 1 calc R . .
H11C H 0.7645 0.7189 0.366 0.059 Uiso 1 1 calc R . .
C6 C 0.5205(7) 0.4225(5) 0.3162(3) 0.0242(12) Uani 1 1 d . . .
C9 C 0.4482(7) 0.4143(5) 0.3853(4) 0.0310(14) Uani 1 1 d . . .
H9A H 0.442 0.4798 0.4071 0.046 Uiso 1 1 calc R . .
H9B H 0.5125 0.3712 0.4204 0.046 Uiso 1 1 calc R . .
H9C H 0.3429 0.3865 0.3735 0.046 Uiso 1 1 calc R . .
C16 C 1.1529(7) 0.3374(4) 0.0607(3) 0.0222(12) Uani 1 1 d . . .
C13 C 0.9605(7) 0.5698(6) 0.4002(4) 0.0356(16) Uani 1 1 d . . .
H13A H 0.9958 0.6263 0.4317 0.053 Uiso 1 1 calc R . .
H13B H 1.0016 0.5755 0.3535 0.053 Uiso 1 1 calc R . .
H13C H 0.9986 0.5087 0.4251 0.053 Uiso 1 1 calc R . .
C10 C 0.7804(7) 0.5684(4) 0.3850(3) 0.0209(11) Uani 1 1 d . . .
C3 C 1.1479(7) 0.1894(5) 0.3648(3) 0.0241(12) Uani 1 1 d . . .
H3 H 1.2311 0.1455 0.3596 0.029 Uiso 1 1 calc R . .
C8 C 0.4301(8) 0.4955(5) 0.2636(4) 0.0338(15) Uani 1 1 d . . .
H8A H 0.3222 0.4726 0.2502 0.051 Uiso 1 1 calc R . .
H8B H 0.4794 0.501 0.2191 0.051 Uiso 1 1 calc R . .
H8C H 0.4302 0.5602 0.2874 0.051 Uiso 1 1 calc R . .
C14 C 0.7645(9) 0.5326(5) 0.1663(4) 0.0347(16) Uani 1 1 d . . .
H14A H 0.8459 0.5747 0.151 0.052 Uiso 1 1 calc R . .
H14B H 0.6929 0.5731 0.1902 0.052 Uiso 1 1 calc R . .
H14C H 0.7062 0.5002 0.123 0.052 Uiso 1 1 calc R . .
C19 C 1.0385(8) 0.3383(5) -0.0099(3) 0.0301(14) Uani 1 1 d . . .
H19A H 0.9533 0.292 -0.0059 0.045 Uiso 1 1 calc R . .
H19B H 1.0921 0.3186 -0.0509 0.045 Uiso 1 1 calc R . .
H19C H 0.9958 0.4048 -0.0188 0.045 Uiso 1 1 calc R . .
C1 C 0.9689(6) 0.3195(4) 0.3154(3) 0.0186(11) Uani 1 1 d . . .
C18 C 1.2853(8) 0.4101(6) 0.0562(4) 0.0395(18) Uani 1 1 d . . .
H18A H 1.2416 0.4755 0.0434 0.059 Uiso 1 1 calc R . .
H18B H 1.3462 0.3882 0.0184 0.059 Uiso 1 1 calc R . .
H18C H 1.3532 0.4132 0.1039 0.059 Uiso 1 1 calc R . .
C12 C 0.7196(7) 0.5710(5) 0.4589(3) 0.0266(13) Uani 1 1 d . . .
H12A H 0.7699 0.6252 0.4889 0.04 Uiso 1 1 calc R . .
H12B H 0.7437 0.5084 0.4847 0.04 Uiso 1 1 calc R . .
H12C H 0.6062 0.5812 0.4505 0.04 Uiso 1 1 calc R . .
C2 C 1.0906(6) 0.2542(4) 0.3084(3) 0.0221(12) Uani 1 1 d . . .
H2 H 1.1352 0.2539 0.2643 0.027 Uiso 1 1 calc R . .
C5 C 0.9150(6) 0.3109(4) 0.3832(3) 0.0182(11) Uani 1 1 d . . .
C17 C 1.2124(8) 0.2337(5) 0.0789(4) 0.0344(15) Uani 1 1 d . . .
H17A H 1.2803 0.2339 0.1267 0.052 Uiso 1 1 calc R . .
H17B H 1.2717 0.2107 0.0408 0.052 Uiso 1 1 calc R . .
H17C H 1.1236 0.1895 0.0811 0.052 Uiso 1 1 calc R . .
C4 C 1.0808(7) 0.1902(5) 0.4288(3) 0.0249(12) Uani 1 1 d . . .
H4 H 1.1196 0.1459 0.4673 0.03 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C15 1.975(6) . ?
Pt1 C1 2.066(6) . ?
Pt1 C14 2.122(6) . ?
Pt1 P1 2.2363(14) . ?
P1 O1 1.642(4) . ?
P1 C10 1.847(6) . ?
P1 C6 1.862(6) . ?
O1 C5 1.389(7) . ?
N1 C5 1.320(7) . ?
N1 C4 1.343(8) . ?
C15 N2 1.129(7) . ?
N2 C16 1.471(7) . ?
C7 C6 1.558(8) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C11 C10 1.527(9) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C6 C9 1.502(9) . ?
C6 C8 1.517(9) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C16 C19 1.509(9) . ?
C16 C17 1.518(9) . ?
C16 C18 1.523(9) . ?
C13 C10 1.543(8) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C10 C12 1.529(8) . ?
C3 C4 1.389(9) . ?
C3 C2 1.392(8) . ?
C3 H3 0.95 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C1 C2 1.398(8) . ?
C1 C5 1.400(8) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C2 H2 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C4 H4 0.95 . ?

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 Pt1 C1 94.6(2) . . ?
C15 Pt1 C14 86.3(3) . . ?
C1 Pt1 C14 179.1(2) . . ?
C15 Pt1 P1 175.26(18) . . ?
C1 Pt1 P1 80.68(16) . . ?
C14 Pt1 P1 98.41(19) . . ?
O1 P1 C10 100.2(2) . . ?
O1 P1 C6 99.8(2) . . ?
C10 P1 C6 114.4(3) . . ?
O1 P1 Pt1 105.87(15) . . ?
C10 P1 Pt1 115.86(19) . . ?
C6 P1 Pt1 117.1(2) . . ?
C5 O1 P1 116.0(3) . . ?
C5 N1 C4 115.6(5) . . ?
N2 C15 Pt1 178.5(6) . . ?
C15 N2 C16 175.0(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C6 C8 110.3(5) . . ?
C9 C6 C7 109.2(5) . . ?
C8 C6 C7 109.1(5) . . ?
C9 C6 P1 113.8(4) . . ?
C8 C6 P1 111.2(4) . . ?
C7 C6 P1 103.0(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C16 C19 107.2(5) . . ?
N2 C16 C17 108.0(5) . . ?
C19 C16 C17 110.7(5) . . ?
N2 C16 C18 108.0(5) . . ?
C19 C16 C18 110.4(5) . . ?
C17 C16 C18 112.3(6) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10 C12 110.5(5) . . ?
C11 C10 C13 108.3(5) . . ?
C12 C10 C13 108.2(5) . . ?
C11 C10 P1 111.8(4) . . ?
C12 C10 P1 113.5(4) . . ?
C13 C10 P1 104.2(4) . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Pt1 C14 H14A 109.5 . . ?
Pt1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Pt1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C1 C5 112.7(5) . . ?
C2 C1 Pt1 128.5(4) . . ?
C5 C1 Pt1 118.9(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N1 C5 O1 112.6(5) . . ?
N1 C5 C1 129.0(5) . . ?
O1 C5 C1 118.4(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C4 C3 122.7(6) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?



# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996400'
#######################################################################
#
#                 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_date             2014-04-09T10:47:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 (tBuP(N-H)N)PtMe2
;
_chemical_name_common            (tBuP(N-H)N)PtMe2
_chemical_formula_moiety         'C15 H29 N2 P Pt'
_chemical_formula_sum            'C15 H29 N2 P Pt'
_chemical_formula_weight         463.46

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                   14.4311(4)
_cell_length_b                   8.6437(2)
_cell_length_c                   13.5536(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.8300(10)
_cell_angle_gamma                90
_cell_volume                     1681.91(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1253
_cell_measurement_theta_min      10
_cell_measurement_theta_max      1

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_special_details           
;
 Data was collected with ω and φ scans in
 1o increments  with 20 second  exposures
 per degree.  Crystal-to-detector distance was 30 mm.
 30,603 full and partial reflection were integrated.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_absorpt_correction_T_min  0.2835
_exptl_absorpt_correction_T_max  0.2835

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_number            6896
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.8
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.842
_reflns_number_total             4063
_reflns_number_gt                3196
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4063
_refine_ls_number_parameters     180
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.401
_refine_diff_density_min         -2.34
_refine_diff_density_rms         0.222

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
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'

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 0.0534(4) 0.8830(6) 0.3678(4) 0.0225(12) Uani 1 1 d . . .
H1A H 0.0121 0.9093 0.4184 0.027 Uiso 1 1 calc R . .
H1B H 0.0741 0.7755 0.3767 0.027 Uiso 1 1 calc R . .
H1C H 0.0198 0.8955 0.3017 0.027 Uiso 1 1 calc R . .
C2 C 0.1064(4) 1.1597(5) 0.3654(4) 0.0209(12) Uani 1 1 d . . .
H2A H 0.0735 1.1902 0.4222 0.025 Uiso 1 1 calc R . .
H2B H 0.0644 1.1697 0.3042 0.025 Uiso 1 1 calc R . .
H2C H 0.1606 1.2269 0.3617 0.025 Uiso 1 1 calc R . .
C3 C 0.1876(4) 0.9726(6) 0.4821(4) 0.0197(11) Uani 1 1 d . . .
H3A H 0.1427 0.9876 0.5308 0.024 Uiso 1 1 calc R . .
H3B H 0.2374 1.0496 0.493 0.024 Uiso 1 1 calc R . .
H3C H 0.2144 0.8685 0.4895 0.024 Uiso 1 1 calc R . .
C4 C 0.1387(3) 0.9910(5) 0.3781(4) 0.0129(10) Uani 1 1 d . . .
C5 C 0.1031(4) 0.9050(7) 0.1178(4) 0.0271(13) Uani 1 1 d . . .
H5A H 0.0918 0.9289 0.0469 0.033 Uiso 1 1 calc R . .
H5B H 0.0509 0.9429 0.152 0.033 Uiso 1 1 calc R . .
H5C H 0.109 0.7928 0.1267 0.033 Uiso 1 1 calc R . .
C6 C 0.1848(4) 1.1577(6) 0.1439(4) 0.0235(12) Uani 1 1 d . . .
H6A H 0.1884 1.1802 0.0735 0.028 Uiso 1 1 calc R . .
H6B H 0.2358 1.2104 0.1838 0.028 Uiso 1 1 calc R . .
H6C H 0.1251 1.1943 0.1634 0.028 Uiso 1 1 calc R . .
C7 C 0.2755(4) 0.9226(6) 0.1073(4) 0.0227(12) Uani 1 1 d . . .
H7A H 0.2605 0.9325 0.0354 0.027 Uiso 1 1 calc R . .
H7B H 0.2869 0.8136 0.1244 0.027 Uiso 1 1 calc R . .
H7C H 0.3315 0.9833 0.1282 0.027 Uiso 1 1 calc R . .
C8 C 0.1929(3) 0.9834(6) 0.1610(4) 0.0147(11) Uani 1 1 d . . .
C9 C 0.4055(4) 0.9754(6) 0.3502(4) 0.0159(11) Uani 1 1 d . . .
C10 C 0.4849(3) 1.0697(6) 0.3652(4) 0.0191(11) Uani 1 1 d . . .
H10 H 0.4797 1.1787 0.3579 0.023 Uiso 1 1 calc R . .
C11 C 0.5692(4) 1.0028(6) 0.3903(4) 0.0217(12) Uani 1 1 d . . .
H11 H 0.6236 1.0648 0.4008 0.026 Uiso 1 1 calc R . .
C12 C 0.5752(4) 0.8432(7) 0.4005(4) 0.0261(13) Uani 1 1 d . . .
H12 H 0.6334 0.7948 0.4193 0.031 Uiso 1 1 calc R . .
C13 C 0.4957(4) 0.7570(7) 0.3829(4) 0.0219(12) Uani 1 1 d . . .
H13 H 0.5007 0.6476 0.3881 0.026 Uiso 1 1 calc R . .
C14 C 0.1680(4) 0.5632(6) 0.2856(4) 0.0252(13) Uani 1 1 d . . .
H14A H 0.1817 0.4791 0.2407 0.03 Uiso 1 1 calc R . .
H14B H 0.1199 0.6305 0.2524 0.03 Uiso 1 1 calc R . .
H14C H 0.1458 0.5196 0.3456 0.03 Uiso 1 1 calc R . .
C15 C 0.3497(4) 0.4735(6) 0.3598(4) 0.0203(12) Uani 1 1 d . . .
H15A H 0.3823 0.437 0.3042 0.024 Uiso 1 1 calc R . .
H15B H 0.3019 0.3981 0.3734 0.024 Uiso 1 1 calc R . .
H15C H 0.3944 0.4854 0.4188 0.024 Uiso 1 1 calc R . .
N1 N 0.3184(3) 1.0394(4) 0.3258(3) 0.0130(8) Uani 1 1 d U . .
H1 H 0.3113 1.1404 0.3275 0.016 Uiso 1 1 calc R . .
N2 N 0.4102(3) 0.8196(5) 0.3585(3) 0.0163(9) Uani 1 1 d . . .
P1 P 0.22452(9) 0.92405(15) 0.29260(9) 0.0120(3) Uani 1 1 d . . .
Pt1 Pt 0.286134(13) 0.68878(2) 0.323066(14) 0.01369(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.539(7) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C4 1.535(6) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 C4 1.519(7) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 P1 1.872(5) . ?
C5 C8 1.526(7) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C8 1.526(7) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.551(7) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 P1 1.867(5) . ?
C9 N2 1.353(6) . ?
C9 N1 1.382(6) . ?
C9 C10 1.404(7) . ?
C10 C11 1.358(7) . ?
C10 H10 0.95 . ?
C11 C12 1.388(7) . ?
C11 H11 0.95 . ?
C12 C13 1.368(8) . ?
C12 H12 0.95 . ?
C13 N2 1.358(7) . ?
C13 H13 0.95 . ?
C14 Pt1 2.041(5) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 Pt1 2.112(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
N1 P1 1.705(4) . ?
N1 H1 0.88 . ?
N2 Pt1 2.131(4) . ?
P1 Pt1 2.2411(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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 C2 108.1(4) . . ?
C3 C4 C1 108.2(4) . . ?
C2 C4 C1 109.6(4) . . ?
C3 C4 P1 105.5(3) . . ?
C2 C4 P1 115.9(3) . . ?
C1 C4 P1 109.2(3) . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 C6 109.3(5) . . ?
C5 C8 C7 109.4(4) . . ?
C6 C8 C7 108.3(4) . . ?
C5 C8 P1 111.1(4) . . ?
C6 C8 P1 115.1(4) . . ?
C7 C8 P1 103.3(4) . . ?
N2 C9 N1 117.1(5) . . ?
N2 C9 C10 122.2(5) . . ?
N1 C9 C10 120.8(5) . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N2 C13 C12 123.4(5) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
Pt1 C14 H14A 109.5 . . ?
Pt1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Pt1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Pt1 C15 H15A 109.5 . . ?
Pt1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Pt1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 N1 P1 120.5(3) . . ?
C9 N1 H1 119.7 . . ?
P1 N1 H1 119.7 . . ?
C9 N2 C13 117.0(5) . . ?
C9 N2 Pt1 118.4(4) . . ?
C13 N2 Pt1 124.4(3) . . ?
N1 P1 C8 101.7(2) . . ?
N1 P1 C4 102.3(2) . . ?
C8 P1 C4 113.2(2) . . ?
N1 P1 Pt1 101.08(14) . . ?
C8 P1 Pt1 118.64(16) . . ?
C4 P1 Pt1 116.20(15) . . ?
C14 Pt1 C15 85.5(2) . . ?
C14 Pt1 N2 178.58(19) . . ?
C15 Pt1 N2 94.56(18) . . ?
C14 Pt1 P1 97.54(15) . . ?
C15 Pt1 P1 176.21(16) . . ?
N2 Pt1 P1 82.44(11) . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996401'
#######################################################################
#
#                 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_mgr_2_99

_audit_creation_date             2014-04-09T12:25:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 (tBuP(N)N)PtMe(pyr)
;
_chemical_name_common            (tBuP(N)N)PtMe(pyr)
_chemical_formula_moiety         '2(C19 H30 N3 P Pt), (C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C39 H66 Cl2 N6 O2 P2 Pt2'
_chemical_formula_weight         1174

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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                   30.661(16)
_cell_length_b                   9.818(12)
_cell_length_c                   17.841(8)
_cell_angle_alpha                90
_cell_angle_beta                 122.137(13)
_cell_angle_gamma                90
_cell_volume                     4548(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    347
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale brown'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312.3
_exptl_special_details           
;
 Data was collected with ω and φ scans in
 1o increments  with 200 second  exposures
 per degree.  Crystal-to-detector distance was 30 mm.
 51,754 full and partial reflection were integrated.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.7412

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_number            7882
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             4116
_reflns_number_gt                3144
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0346P)²+9.7004P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4116
_refine_ls_number_parameters     281
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.087
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.34
_refine_diff_density_rms         0.162

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
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'
O O 0.0106 0.006 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.216109(10) 0.64956(3) 0.122929(19) 0.02641(11) Uani 1 1 d . . .
Cl1 Cl 0 1.2612(6) -0.25 0.082(2) Uani 0.753(8) 2 d SPDU . 1
C20 C -0.0224(10) 1.1120(9) -0.235(2) 0.075(8) Uani 0.376(4) 1 d PDU . 1
H20A H -0.0603 1.1119 -0.277 0.09 Uiso 0.376(4) 1 d PR . 1
H20B H -0.0159 1.1119 -0.1749 0.09 Uiso 0.376(4) 1 d PR . 1
Cl2 Cl 0 0.9637(6) -0.25 0.0763(19) Uani 0.753(8) 2 d SPDU . 1
Cl3 Cl 0.0492(6) 1.223(3) -0.212(2) 0.077(9) Uani 0.124(4) 1 d PDU . 2
C21 C 0 1.110(3) -0.25 0.075(8) Uani 0.247(8) 2 d SPDU . 2
H21A H 0.0085 1.0464 -0.2024 0.09 Uiso 0.124(4) 1 d PR . 2
H21B H 0.0005 1.0562 -0.298 0.09 Uiso 0.124(4) 1 d PR . 2
Cl4 Cl -0.0606(4) 1.169(3) -0.294(2) 0.080(10) Uani 0.124(4) 1 d PDU . 2
P1 P 0.13181(7) 0.6658(2) 0.05590(13) 0.0276(5) Uani 1 1 d . . .
N1 N 0.2074(2) 0.8536(6) 0.0809(4) 0.0283(14) Uani 1 1 d . . .
N2 N 0.2968(2) 0.6503(6) 0.1918(4) 0.0235(13) Uani 1 1 d . . .
N3 N 0.1173(2) 0.8228(6) 0.0117(4) 0.0300(16) Uani 1 1 d . . .
C1 C 0.2251(3) 0.4469(9) 0.1581(6) 0.042(2) Uani 1 1 d . . .
H1C H 0.2436 0.4004 0.1345 0.051 Uiso 1 1 calc R . .
H1D H 0.1912 0.4048 0.1337 0.051 Uiso 1 1 calc R . .
H1E H 0.2448 0.439 0.2227 0.051 Uiso 1 1 calc R . .
C2 C 0.2466(3) 0.9389(8) 0.0981(5) 0.0286(18) Uani 1 1 d . . .
H2 H 0.2807 0.9046 0.1327 0.034 Uiso 1 1 calc R . .
C3 C 0.2403(3) 1.0715(9) 0.0691(5) 0.036(2) Uani 1 1 d . . .
H3 H 0.2692 1.1275 0.0842 0.044 Uiso 1 1 calc R . .
C4 C 0.1905(3) 1.1205(8) 0.0169(5) 0.036(2) Uani 1 1 d . . .
H4 H 0.1847 1.2105 -0.006 0.043 Uiso 1 1 calc R . .
C5 C 0.1494(3) 1.0383(8) -0.0017(5) 0.0310(18) Uani 1 1 d . . .
H5 H 0.1153 1.0725 -0.0367 0.037 Uiso 1 1 calc R . .
C6 C 0.1577(3) 0.9029(8) 0.0312(5) 0.0290(18) Uani 1 1 d . . .
C7 C 0.3233(3) 0.6430(9) 0.1525(6) 0.036(2) Uani 1 1 d . . .
H7 H 0.3046 0.6392 0.0897 0.043 Uiso 1 1 calc R . .
C8 C 0.3768(3) 0.6406(9) 0.1980(6) 0.039(2) Uani 1 1 d . . .
H8 H 0.394 0.6364 0.1668 0.046 Uiso 1 1 calc R . .
C9 C 0.4045(3) 0.6446(9) 0.2894(6) 0.036(2) Uani 1 1 d . . .
H9 H 0.4411 0.6432 0.3224 0.043 Uiso 1 1 calc R . .
C10 C 0.3776(3) 0.6506(8) 0.3313(5) 0.0341(19) Uani 1 1 d . . .
H10 H 0.3955 0.6531 0.3941 0.041 Uiso 1 1 calc R . .
C11 C 0.3236(3) 0.6528(7) 0.2808(5) 0.0284(17) Uani 1 1 d . . .
H11 H 0.3054 0.6563 0.3104 0.034 Uiso 1 1 calc R . .
C12 C 0.1095(3) 0.6627(8) 0.1343(5) 0.0297(18) Uani 1 1 d . . .
C13 C 0.1371(3) 0.7801(10) 0.1987(6) 0.049(2) Uani 1 1 d . . .
H13A H 0.1274 0.7816 0.2429 0.059 Uiso 1 1 calc R . .
H13B H 0.1272 0.8664 0.1661 0.059 Uiso 1 1 calc R . .
H13C H 0.1744 0.7678 0.2284 0.059 Uiso 1 1 calc R . .
C14 C 0.0514(3) 0.6794(9) 0.0887(7) 0.047(2) Uani 1 1 d . . .
H14A H 0.0424 0.6903 0.1334 0.057 Uiso 1 1 calc R . .
H14B H 0.0341 0.5986 0.0527 0.057 Uiso 1 1 calc R . .
H14C H 0.0403 0.7602 0.0506 0.057 Uiso 1 1 calc R . .
C15 C 0.1267(4) 0.5314(9) 0.1907(6) 0.047(2) Uani 1 1 d . . .
H15A H 0.117 0.5368 0.2348 0.057 Uiso 1 1 calc R . .
H15B H 0.1642 0.5217 0.2209 0.057 Uiso 1 1 calc R . .
H15C H 0.1099 0.4525 0.1523 0.057 Uiso 1 1 calc R . .
C16 C 0.0917(3) 0.5530(9) -0.0413(5) 0.0332(19) Uani 1 1 d . . .
C17 C 0.0395(3) 0.6147(9) -0.1087(5) 0.043(2) Uani 1 1 d . . .
H17A H 0.0211 0.5534 -0.1596 0.052 Uiso 1 1 calc R . .
H17B H 0.0446 0.703 -0.1285 0.052 Uiso 1 1 calc R . .
H17C H 0.0193 0.6272 -0.0813 0.052 Uiso 1 1 calc R . .
C18 C 0.0840(3) 0.4083(8) -0.0141(6) 0.041(2) Uani 1 1 d . . .
H18A H 0.0677 0.3488 -0.0661 0.049 Uiso 1 1 calc R . .
H18B H 0.0619 0.4148 0.0102 0.049 Uiso 1 1 calc R . .
H18C H 0.1175 0.3704 0.0309 0.049 Uiso 1 1 calc R . .
C19 C 0.1228(3) 0.5331(10) -0.0855(6) 0.044(2) Uani 1 1 d . . .
H19A H 0.102 0.4817 -0.1407 0.053 Uiso 1 1 calc R . .
H19B H 0.1544 0.4825 -0.0455 0.053 Uiso 1 1 calc R . .
H19C H 0.1316 0.6222 -0.0986 0.053 Uiso 1 1 calc R . .
O1 O 0.0286(2) 0.9925(7) -0.0434(5) 0.057(2) Uani 1 1 d D . .
H1A H 0.054(2) 0.948(8) -0.022(5) 0.069 Uiso 1 1 d D . .
H1B H 0.013(5) 0.975(19) -0.095(2) 0.069 Uiso 0.5 1 d PD A 1
H1O H 0.018(5) 0.98(2) -0.011(9) 0.069 Uiso 0.5 1 d PD B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.061(9) . ?
Pt1 N2 2.097(6) . ?
Pt1 N1 2.106(7) . ?
Pt1 P1 2.202(2) . ?
Cl1 C20 1.696(10) 2_554 ?
Cl1 C20 1.696(10) . ?
C20 Cl2 1.688(10) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
Cl2 C20 1.688(10) 2_554 ?
Cl3 Cl4 0.61(4) 2_554 ?
Cl3 C21 1.696(10) . ?
C21 Cl4 1.688(10) 2_554 ?
C21 Cl4 1.688(10) . ?
C21 Cl3 1.696(10) 2_554 ?
C21 H21A 0.9712 . ?
C21 H21B 1.0151 . ?
Cl4 Cl3 0.61(4) 2_554 ?
P1 N3 1.680(7) . ?
P1 C12 1.855(8) . ?
P1 C16 1.864(8) . ?
N1 C2 1.360(9) . ?
N1 C6 1.378(9) . ?
N2 C7 1.326(10) . ?
N2 C11 1.346(9) . ?
N3 C6 1.348(10) . ?
C1 H1C 0.98 . ?
C1 H1D 0.98 . ?
C1 H1E 0.98 . ?
C2 C3 1.377(12) . ?
C2 H2 0.95 . ?
C3 C4 1.385(11) . ?
C3 H3 0.95 . ?
C4 C5 1.381(11) . ?
C4 H4 0.95 . ?
C5 C6 1.420(11) . ?
C5 H5 0.95 . ?
C7 C8 1.391(11) . ?
C7 H7 0.95 . ?
C8 C9 1.381(11) . ?
C8 H8 0.95 . ?
C9 C10 1.379(12) . ?
C9 H9 0.95 . ?
C10 C11 1.401(10) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
C12 C14 1.524(10) . ?
C12 C13 1.527(11) . ?
C12 C15 1.545(12) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.526(10) . ?
C16 C19 1.538(12) . ?
C16 C18 1.560(12) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
O1 H1A 0.801(5) . ?
O1 H1B 0.801(5) . ?
O1 H1O 0.800(5) . ?

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 Pt1 N2 84.2(3) . . ?
C1 Pt1 N1 176.7(3) . . ?
N2 Pt1 N1 95.3(2) . . ?
C1 Pt1 P1 99.4(2) . . ?
N2 Pt1 P1 175.10(17) . . ?
N1 Pt1 P1 81.22(16) . . ?
C20 Cl1 C20 60.5(10) 2_554 . ?
Cl2 C20 Cl1 119.4(9) . . ?
Cl2 C20 C20 59.6(5) . 2_554 ?
Cl1 C20 C20 59.8(5) . 2_554 ?
Cl2 C20 H20A 107.2 . . ?
Cl1 C20 H20A 107.2 . . ?
C20 C20 H20A 125.8 2_554 . ?
Cl2 C20 H20B 107.8 . . ?
Cl1 C20 H20B 107.8 . . ?
C20 C20 H20B 127.2 2_554 . ?
H20A C20 H20B 107 . . ?
Cl1 C20 H21A 107.6 . . ?
C20 C20 H21A 62 2_554 . ?
H20A C20 H21A 141.4 . . ?
H20B C20 H21A 77.6 . . ?
C20 Cl2 C20 60.8(10) 2_554 . ?
C20 Cl2 H21A 62.2 2_554 . ?
C20 Cl2 H21B 68.6 . . ?
H21A Cl2 H21B 84.8 . . ?
Cl4 Cl3 C21 78.8(14) 2_554 . ?
Cl4 C21 Cl4 140.1(18) 2_554 . ?
Cl4 C21 Cl3 119.3(9) . . ?
Cl4 C21 Cl3 119.3(9) 2_554 2_554 ?
Cl3 C21 Cl3 98.5(17) . 2_554 ?
Cl4 C21 H21A 95.6 2_554 . ?
Cl4 C21 H21A 109.9 . . ?
Cl3 C21 H21A 107.7 . . ?
Cl3 C21 H21A 122.3 2_554 . ?
Cl4 C21 H21B 93.3 2_554 . ?
Cl4 C21 H21B 107.3 . . ?
Cl3 C21 H21B 105.3 . . ?
Cl3 C21 H21B 114.6 2_554 . ?
H21A C21 H21B 106.6 . . ?
Cl3 Cl4 C21 80.3(15) 2_554 . ?
Cl3 Cl4 H20A 145.3 2_554 . ?
C21 Cl4 H20A 75.1 . . ?
N3 P1 C12 104.9(3) . . ?
N3 P1 C16 103.3(3) . . ?
C12 P1 C16 111.5(4) . . ?
N3 P1 Pt1 105.2(2) . . ?
C12 P1 Pt1 112.7(2) . . ?
C16 P1 Pt1 117.7(3) . . ?
C2 N1 C6 118.1(6) . . ?
C2 N1 Pt1 125.1(5) . . ?
C6 N1 Pt1 116.8(5) . . ?
C7 N2 C11 117.6(7) . . ?
C7 N2 Pt1 123.6(5) . . ?
C11 N2 Pt1 118.8(5) . . ?
C6 N3 P1 115.9(5) . . ?
Pt1 C1 H1C 109.5 . . ?
Pt1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
Pt1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C2 C3 124.6(7) . . ?
N1 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C2 C3 C4 117.7(7) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N3 C6 N1 120.7(7) . . ?
N3 C6 C5 120.0(7) . . ?
N1 C6 C5 119.3(7) . . ?
N2 C7 C8 123.8(8) . . ?
N2 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C9 C8 C7 118.9(8) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 118.1(7) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 119.7(8) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N2 C11 C10 122.0(8) . . ?
N2 C11 H11 119 . . ?
C10 C11 H11 119 . . ?
C14 C12 C13 110.1(7) . . ?
C14 C12 C15 109.6(7) . . ?
C13 C12 C15 106.2(7) . . ?
C14 C12 P1 113.0(6) . . ?
C13 C12 P1 106.0(6) . . ?
C15 C12 P1 111.7(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 108.8(7) . . ?
C17 C16 C18 109.7(6) . . ?
C19 C16 C18 106.4(7) . . ?
C17 C16 P1 113.2(6) . . ?
C19 C16 P1 105.8(5) . . ?
C18 C16 P1 112.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H1A O1 H1B 104.9(9) . . ?
H1A O1 H1O 105.0(9) . . ?
H1B O1 H1O 126(10) . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996402'
