# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1401358'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H39 Cl O2 P2 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         940.27
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.7981(10)
_cell_length_b                   26.540(2)
_cell_length_c                   12.7246(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.6405(12)
_cell_angle_gamma                90
_cell_volume                     3957.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9396
_cell_measurement_theta_min      2.7067
_cell_measurement_theta_max      29.8097
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872

_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            24179
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          'Refined as a 3-component twin.'

_reflns_number_total             24179
_reflns_number_gt                17737
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1540
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.005
_refine_ls_number_reflns         24179
_refine_ls_number_parameters     973
_refine_ls_number_restraints     2269
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         5.249
_refine_diff_density_min         -3.046
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 6638 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.49849(4) 0.13336(2) 0.86335(4) 0.01562(11) Uani d U . . 1 . .
Pt Pt2 0.65693(4) 0.86674(2) 0.00606(4) 0.01598(11) Uani d U . . 1 . .
C C1 0.5126(11) 0.1310(6) 0.7066(10) 0.022(2) Uani d U . . 1 . .
C C2 0.4254(11) 0.1109(5) 0.6369(10) 0.021(2) Uani d U . . 1 . .
C C3 0.4390(13) 0.1091(5) 0.5271(10) 0.023(3) Uani d U . . 1 . .
H H3 0.3805 0.0949 0.4784 0.028 Uiso calc U . R 1 . .
C C4 0.5352(13) 0.1275(6) 0.4917(12) 0.031(3) Uani d U . . 1 . .
H H4 0.5424 0.1265 0.4182 0.038 Uiso calc U . R 1 . .
C C5 0.6199(12) 0.1470(5) 0.5584(11) 0.024(3) Uani d U . . 1 . .
H H5 0.6866 0.1589 0.5312 0.028 Uiso calc U . R 1 . .
C C6 0.6127(11) 0.1503(5) 0.6682(11) 0.019(2) Uani d U . . 1 . .
C C7 0.7072(11) 0.1733(5) 0.7441(10) 0.017(2) Uani d U . . 1 . .
H H7 0.7832 0.1646 0.7216 0.021 Uiso calc U . R 1 . .
C C8 0.6963(11) 0.2315(5) 0.7556(11) 0.020(2) Uani d U . . 1 . .
H H8A 0.6147 0.2402 0.7561 0.024 Uiso calc U . R 1 . .
H H8B 0.737 0.2418 0.8246 0.024 Uiso calc U . R 1 . .
C C9 0.7432(11) 0.2616(5) 0.6687(11) 0.019(2) Uani d U . . 1 . .
C C10 0.7385(12) 0.3174(5) 0.6757(12) 0.023(3) Uani d U . . 1 . .
C C11 0.6799(13) 0.3426(6) 0.7493(13) 0.025(3) Uani d U . . 1 . .
H H11 0.6411 0.324 0.7979 0.03 Uiso calc U . R 1 . .
C C12 0.6784(13) 0.3949(6) 0.7515(12) 0.025(3) Uani d U . . 1 . .
H H12 0.6384 0.412 0.8014 0.031 Uiso calc U . R 1 . .
C C13 0.7354(14) 0.4222(6) 0.6806(14) 0.034(3) Uani d U . . 1 . .
H H13 0.7324 0.4579 0.6811 0.041 Uiso calc U . R 1 . .
C C14 0.7965(16) 0.3977(6) 0.6093(15) 0.043(4) Uani d U . . 1 . .
H H14 0.8377 0.4168 0.5633 0.051 Uiso calc U . R 1 . .
C C15 0.7983(14) 0.3451(6) 0.6042(13) 0.031(3) Uani d U . . 1 . .
H H15 0.8385 0.3283 0.554 0.038 Uiso calc U . R 1 . .
C C16 0.7702(11) 0.1781(5) 0.9756(11) 0.021(2) Uani d U . . 1 . .
C C17 0.8804(12) 0.1619(6) 1.0205(12) 0.026(3) Uani d U . . 1 . .
H H17 0.9136 0.133 0.9924 0.032 Uiso calc U . R 1 . .
C C18 0.9399(13) 0.1875(6) 1.1039(12) 0.031(3) Uani d U . . 1 . .
H H18 1.0135 0.1762 1.1324 0.037 Uiso calc U . R 1 . .
C C19 0.8924(13) 0.2291(6) 1.1457(12) 0.029(3) Uani d U . . 1 . .
H H19 0.9334 0.2467 1.2029 0.035 Uiso calc U . R 1 . .
C C20 0.7840(12) 0.2455(6) 1.1043(12) 0.027(3) Uani d U . . 1 . .
H H20 0.7514 0.2744 1.1332 0.033 Uiso calc U . R 1 . .
C C21 0.7235(12) 0.2195(5) 1.0201(11) 0.024(3) Uani d U . . 1 . .
H H21 0.6492 0.2305 0.9932 0.029 Uiso calc U . R 1 . .
C C22 0.7640(11) 0.0840(5) 0.8680(10) 0.018(2) Uani d U . . 1 . .
C C23 0.7347(12) 0.0459(5) 0.9395(11) 0.019(2) Uani d U . . 1 . .
H H23 0.6795 0.0525 0.9866 0.023 Uiso calc U . R 1 . .
C C24 0.7878(12) -0.0010(5) 0.9395(11) 0.021(3) Uani d U . . 1 . .
H H24 0.7672 -0.0267 0.9859 0.026 Uiso calc U . R 1 . .
C C25 0.8691(12) -0.0107(5) 0.8736(12) 0.024(3) Uani d U . . 1 . .
H H25 0.9058 -0.0426 0.8752 0.029 Uiso calc U . R 1 . .
C C26 0.8974(13) 0.0263(5) 0.8048(12) 0.027(3) Uani d U . . 1 . .
H H26 0.9538 0.0196 0.7592 0.033 Uiso calc U . R 1 . .
C C27 0.8459(12) 0.0724(5) 0.8012(12) 0.024(3) Uani d U . . 1 . .
H H27 0.8662 0.0969 0.7524 0.029 Uiso calc U . R 1 . .
C C28 0.3171(11) 0.0893(5) 0.6728(11) 0.021(2) Uani d U . . 1 . .
H H28 0.2505 0.1041 0.6274 0.025 Uiso calc U . R 1 . .
C C29 0.3099(12) 0.0314(5) 0.6626(12) 0.023(3) Uani d U . . 1 . .
H H29A 0.342 0.0211 0.5973 0.028 Uiso calc U . R 1 . .
H H29B 0.3579 0.0161 0.7233 0.028 Uiso calc U . R 1 . .
C C30 0.1900(12) 0.0105(6) 0.6591(11) 0.023(3) Uani d U . . 1 . .
C C31 0.1745(12) -0.0456(5) 0.6679(12) 0.025(3) Uani d U . . 1 . .
C C32 0.2636(14) -0.0774(6) 0.7073(14) 0.036(3) Uani d U . . 1 . .
H H32 0.3357 -0.0631 0.7318 0.043 Uiso calc U . R 1 . .
C C33 0.2501(13) -0.1286(7) 0.7116(13) 0.036(3) Uani d U . . 1 . .
H H33 0.3114 -0.1496 0.7401 0.043 Uiso calc U . R 1 . .
C C34 0.1442(14) -0.1497(6) 0.6734(12) 0.033(3) Uani d U . . 1 . .
H H34 0.1343 -0.1852 0.6736 0.039 Uiso calc U . R 1 . .
C C35 0.0561(13) -0.1195(6) 0.6362(12) 0.029(3) Uani d U . . 1 . .
H H35 -0.0158 -0.1342 0.6125 0.034 Uiso calc U . R 1 . .
C C36 0.0687(13) -0.0671(6) 0.6319(13) 0.029(3) Uani d U . . 1 . .
H H36 0.0064 -0.0463 0.605 0.034 Uiso calc U . R 1 . .
C C37 0.2597(12) 0.0640(5) 0.8928(12) 0.022(3) Uani d U . . 1 . .
C C38 0.1520(12) 0.0687(6) 0.9290(13) 0.030(3) Uani d U . . 1 . .
H H38 0.1035 0.0962 0.9066 0.036 Uiso calc U . R 1 . .
C C39 0.1171(15) 0.0323(7) 0.9987(13) 0.038(3) Uani d U . . 1 . .
H H39 0.0456 0.0356 1.0255 0.046 Uiso calc U . R 1 . .
C C40 0.1886(15) -0.0090(7) 1.0290(14) 0.039(3) Uani d U . . 1 . .
H H40 0.1647 -0.0338 1.0755 0.047 Uiso calc U . R 1 . .
C C41 0.2947(15) -0.0136(7) 0.9907(14) 0.039(3) Uani d U . . 1 . .
H H41 0.3416 -0.0421 1.009 0.047 Uiso calc U . R 1 . .
C C42 0.3306(13) 0.0235(6) 0.9260(12) 0.029(3) Uani d U . . 1 . .
H H42 0.4046 0.0215 0.9038 0.034 Uiso calc U . R 1 . .
C C43 0.2058(10) 0.1624(5) 0.8019(11) 0.018(2) Uani d U . . 1 . .
C C44 0.2233(12) 0.2027(5) 0.8729(12) 0.023(3) Uani d U . . 1 . .
H H44 0.2885 0.2035 0.9242 0.028 Uiso calc U . R 1 . .
C C45 0.1428(13) 0.2417(6) 0.8667(13) 0.030(3) Uani d U . . 1 . .
H H45 0.1512 0.2687 0.9159 0.036 Uiso calc U . R 1 . .
C C46 0.0526(13) 0.2407(6) 0.7898(13) 0.032(3) Uani d U . . 1 . .
H H46 0.0001 0.268 0.7846 0.038 Uiso calc U . R 1 . .
C C47 0.0350(12) 0.2008(6) 0.7187(14) 0.032(3) Uani d U . . 1 . .
H H47 -0.0293 0.2006 0.6664 0.038 Uiso calc U . R 1 . .
C C48 0.1138(11) 0.1611(5) 0.7254(12) 0.023(3) Uani d U . . 1 . .
H H48 0.1035 0.1336 0.6775 0.028 Uiso calc U . R 1 . .
C C49 0.8271(11) 0.8672(6) 0.0110(9) 0.019(2) Uani d U . . 1 . .
C C50 0.8991(11) 0.8832(5) 0.1029(10) 0.019(2) Uani d U . . 1 . .
C C51 1.0198(11) 0.8803(5) 0.1047(12) 0.023(3) Uani d U . . 1 . .
H H51 1.0678 0.8911 0.1657 0.027 Uiso calc U . R 1 . .
C C52 1.0674(10) 0.8619(6) 0.0192(11) 0.024(3) Uani d U . . 1 . .
H H52 1.1479 0.8591 0.0216 0.029 Uiso calc U . R 1 . .
C C53 0.9976(11) 0.8474(5) -0.0707(12) 0.024(3) Uani d U . . 1 . .
H H53 1.0313 0.837 -0.1315 0.028 Uiso calc U . R 1 . .
C C54 0.8805(11) 0.8476(5) -0.0743(11) 0.021(2) Uani d U . . 1 . .
C C55 0.8089(11) 0.8251(5) -0.1694(11) 0.020(2) Uani d U . . 1 . .
H H55 0.8413 0.8354 -0.2355 0.024 Uiso calc U . R 1 . .
C C56 0.8070(11) 0.7672(5) -0.1623(11) 0.021(3) Uani d U . . 1 . .
H H56A 0.8681 0.756 -0.1074 0.025 Uiso calc U . R 1 . .
H H56B 0.7331 0.7564 -0.1398 0.025 Uiso calc U . R 1 . .
C C57 0.8231(12) 0.7412(6) -0.2660(12) 0.025(3) Uani d U . . 1 . .
C C58 0.8054(12) 0.6859(5) -0.2738(12) 0.023(3) Uani d U . . 1 . .
C C59 0.8525(13) 0.6600(7) -0.3557(14) 0.033(3) Uani d U . . 1 . .
H H59 0.8859 0.6782 -0.4085 0.039 Uiso calc U . R 1 . .
C C60 0.8490(13) 0.6073(7) -0.3578(15) 0.037(3) Uani d U . . 1 . .
H H60 0.8858 0.5896 -0.409 0.044 Uiso calc U . R 1 . .
C C61 0.7939(13) 0.5815(6) -0.2877(14) 0.033(3) Uani d U . . 1 . .
H H61 0.7894 0.5459 -0.2928 0.04 Uiso calc U . R 1 . .
C C62 0.7433(14) 0.6059(6) -0.2081(14) 0.034(3) Uani d U . . 1 . .
H H62 0.707 0.5872 -0.158 0.04 Uiso calc U . R 1 . .
C C63 0.7470(13) 0.6587(6) -0.2032(13) 0.028(3) Uani d U . . 1 . .
H H63 0.7095 0.6759 -0.1517 0.034 Uiso calc U . R 1 . .
C C64 0.6636(11) 0.9094(5) -0.2482(11) 0.019(2) Uani d U . . 1 . .
C C65 0.7252(12) 0.9130(5) -0.3354(11) 0.023(3) Uani d U . . 1 . .
H H65 0.7682 0.885 -0.3554 0.028 Uiso calc U . R 1 . .
C C66 0.7233(13) 0.9583(6) -0.3936(12) 0.027(3) Uani d U . . 1 . .
H H66 0.7657 0.9613 -0.4524 0.033 Uiso calc U . R 1 . .
C C67 0.6588(12) 0.9986(6) -0.3641(12) 0.026(3) Uani d U . . 1 . .
H H67 0.6565 1.029 -0.4036 0.031 Uiso calc U . R 1 . .
C C68 0.5983(12) 0.9949(5) -0.2786(12) 0.025(3) Uani d U . . 1 . .
H H68 0.5556 1.023 -0.2587 0.03 Uiso calc U . R 1 . .
C C69 0.5989(11) 0.9505(5) -0.2211(11) 0.021(3) Uani d U . . 1 . .
H H69 0.5553 0.9481 -0.163 0.025 Uiso calc U . R 1 . .
C C70 0.5633(11) 0.8109(5) -0.2450(10) 0.019(2) Uani d U . . 1 . .
C C71 0.5328(12) 0.8169(6) -0.3553(11) 0.027(3) Uani d U . . 1 . .
H H71 0.5644 0.8439 -0.3914 0.032 Uiso calc U . R 1 . .
C C72 0.4571(14) 0.7838(6) -0.4112(13) 0.035(3) Uani d U . . 1 . .
H H72 0.4366 0.7881 -0.4851 0.042 Uiso calc U . R 1 . .
C C73 0.4114(13) 0.7440(6) -0.3573(13) 0.033(3) Uani d U . . 1 . .
H H73 0.358 0.7217 -0.3946 0.04 Uiso calc U . R 1 . .
C C74 0.4430(12) 0.7368(6) -0.2512(13) 0.028(3) Uani d U . . 1 . .
H H74 0.4151 0.7085 -0.2163 0.033 Uiso calc U . R 1 . .
C C75 0.5158(12) 0.7709(5) -0.1947(12) 0.024(3) Uani d U . . 1 . .
H H75 0.5334 0.7668 -0.1204 0.028 Uiso calc U . R 1 . .
C C76 0.8496(11) 0.9042(5) 0.1970(11) 0.019(2) Uani d U . . 1 . .
H H76 0.887 0.8865 0.2612 0.023 Uiso calc U . R 1 . .
C C77 0.8711(12) 0.9606(6) 0.2128(11) 0.024(3) Uani d U . . 1 . .
H H77A 0.9462 0.9688 0.1898 0.029 Uiso calc U . R 1 . .
H H77B 0.8124 0.9792 0.1663 0.029 Uiso calc U . R 1 . .
C C78 0.8695(11) 0.9791(5) 0.3243(11) 0.022(2) Uani d U . . 1 . .
C C79 0.8551(12) 1.0350(5) 0.3424(12) 0.023(3) Uani d U . . 1 . .
C C80 0.8100(13) 1.0683(6) 0.2645(13) 0.030(3) Uani d U . . 1 . .
H H80 0.7842 1.0559 0.1958 0.036 Uiso calc U . R 1 . .
C C81 0.8021(14) 1.1189(6) 0.2855(14) 0.034(3) Uani d U . . 1 . .
H H81 0.7714 1.1413 0.2314 0.041 Uiso calc U . R 1 . .
C C82 0.8382(11) 1.1368(7) 0.3835(12) 0.031(3) Uani d U . . 1 . .
H H82 0.8342 1.1719 0.3966 0.038 Uiso calc U . R 1 . .
C C83 0.8816(14) 1.1043(6) 0.4667(14) 0.034(3) Uani d U . . 1 . .
H H83 0.905 1.117 0.5355 0.041 Uiso calc U . R 1 . .
C C84 0.8891(12) 1.0533(6) 0.4450(12) 0.027(3) Uani d U . . 1 . .
H H84 0.9173 1.0306 0.4997 0.033 Uiso calc U . R 1 . .
C C85 0.6853(11) 0.8349(5) 0.2746(11) 0.020(2) Uani d U . . 1 . .
C C86 0.6213(12) 0.7929(6) 0.2428(13) 0.024(3) Uani d U . . 1 . .
H H86 0.581 0.7917 0.1737 0.029 Uiso calc U . R 1 . .
C C87 0.6154(13) 0.7522(6) 0.3110(13) 0.030(3) Uani d U . . 1 . .
H H87 0.5702 0.7236 0.2895 0.036 Uiso calc U . R 1 . .
C C88 0.6763(14) 0.7542(6) 0.4102(14) 0.036(3) Uani d U . . 1 . .
H H88 0.6743 0.7261 0.4562 0.044 Uiso calc U . R 1 . .
C C89 0.7406(15) 0.7964(6) 0.4445(14) 0.037(3) Uani d U . . 1 . .
H H89 0.7799 0.7976 0.514 0.044 Uiso calc U . R 1 . .
C C90 0.7464(13) 0.8368(6) 0.3749(12) 0.030(3) Uani d U . . 1 . .
H H90 0.7919 0.8654 0.3959 0.036 Uiso calc U . R 1 . .
C C91 0.6174(12) 0.9395(5) 0.2264(12) 0.021(3) Uani d U . . 1 . .
C C92 0.5765(11) 0.9758(5) 0.1502(12) 0.023(3) Uani d U . . 1 . .
H H92 0.587 0.9711 0.078 0.028 Uiso calc U . R 1 . .
C C93 0.5207(13) 1.0185(6) 0.1815(13) 0.031(3) Uani d U . . 1 . .
H H93 0.4951 1.0435 0.1307 0.037 Uiso calc U . R 1 . .
C C94 0.5021(14) 1.0249(6) 0.2861(13) 0.033(3) Uani d U . . 1 . .
H H94 0.4639 1.0541 0.3069 0.04 Uiso calc U . R 1 . .
C C95 0.5390(13) 0.9890(6) 0.3594(13) 0.031(3) Uani d U . . 1 . .
H H95 0.5261 0.9933 0.4312 0.037 Uiso calc U . R 1 . .
C C96 0.5952(12) 0.9464(6) 0.3294(12) 0.027(3) Uani d U . . 1 . .
H H96 0.6188 0.9215 0.3809 0.032 Uiso calc U . R 1 . .
Cl Cl1 0.4817(3) 0.14188(14) 1.0477(3) 0.0265(8) Uani d U . . 1 . .
Cl Cl2 0.4531(3) 0.86302(17) 0.0002(3) 0.0283(8) Uani d U . . 1 . .
O O1 0.7872(8) 0.2406(4) 0.5973(8) 0.027(2) Uani d U . . 1 . .
O O2 0.1068(8) 0.0378(4) 0.6415(9) 0.028(2) Uani d U . . 1 . .
O O3 0.8626(10) 0.7643(4) -0.3347(9) 0.035(3) Uani d U . . 1 . .
O O4 0.8846(9) 0.9502(4) 0.3990(8) 0.027(2) Uani d U . . 1 . .
P P1 0.6908(3) 0.14334(12) 0.8721(3) 0.0150(7) Uani d U . . 1 . .
P P2 0.3132(3) 0.11259(13) 0.8111(3) 0.0177(7) Uani d U . . 1 . .
P P3 0.6643(3) 0.85209(13) -0.1700(3) 0.0181(7) Uani d U . . 1 . .
P P4 0.6956(3) 0.88619(13) 0.1810(3) 0.0160(6) Uani d U . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C1 . 2.022(13) ?
Pt1 P1 . 2.274(3) ?
Pt1 P2 . 2.278(3) ?
Pt1 Cl1 . 2.388(3) ?
Pt2 C49 . 2.001(12) ?
Pt2 P4 . 2.280(3) ?
Pt2 P3 . 2.285(4) ?
Pt2 Cl2 . 2.399(3) ?
C1 C2 . 1.386(18) ?
C1 C6 . 1.424(19) ?
C2 C3 . 1.425(18) ?
C2 C28 . 1.518(19) ?
C3 C4 . 1.36(2) ?
C4 C5 . 1.34(2) ?
C5 C6 . 1.411(18) ?
C6 C7 . 1.516(18) ?
C7 C8 . 1.560(18) ?
C7 P1 . 1.842(13) ?
C8 C9 . 1.519(19) ?
C9 O1 . 1.230(17) ?
C9 C10 . 1.485(19) ?
C10 C11 . 1.40(2) ?
C10 C15 . 1.42(2) ?
C11 C12 . 1.388(18) ?
C12 C13 . 1.39(2) ?
C13 C14 . 1.38(2) ?
C14 C15 . 1.40(2) ?
C16 C21 . 1.38(2) ?
C16 C17 . 1.425(19) ?
C16 P1 . 1.783(14) ?
C17 C18 . 1.381(19) ?
C18 C19 . 1.37(2) ?
C19 C20 . 1.40(2) ?
C20 C21 . 1.398(19) ?
C22 C27 . 1.39(2) ?
C22 C23 . 1.428(19) ?
C22 P1 . 1.801(14) ?
C23 C24 . 1.395(18) ?
C24 C25 . 1.37(2) ?
C25 C26 . 1.38(2) ?
C26 C27 . 1.363(19) ?
C28 C29 . 1.545(19) ?
C28 P2 . 1.871(14) ?
C29 C30 . 1.515(19) ?
C30 O2 . 1.219(17) ?
C30 C31 . 1.51(2) ?
C31 C32 . 1.39(2) ?
C31 C36 . 1.399(19) ?
C32 C33 . 1.37(2) ?
C33 C34 . 1.40(2) ?
C34 C35 . 1.35(2) ?
C35 C36 . 1.40(2) ?
C37 C42 . 1.40(2) ?
C37 C38 . 1.41(2) ?
C37 P2 . 1.815(15) ?
C38 C39 . 1.40(2) ?
C39 C40 . 1.41(3) ?
C40 C41 . 1.40(2) ?
C41 C42 . 1.38(2) ?
C43 C48 . 1.372(17) ?
C43 C44 . 1.399(19) ?
C43 P2 . 1.825(13) ?
C44 C45 . 1.40(2) ?
C45 C46 . 1.36(2) ?
C46 C47 . 1.39(2) ?
C47 C48 . 1.401(18) ?
C49 C54 . 1.415(18) ?
C49 C50 . 1.429(17) ?
C50 C51 . 1.424(18) ?
C50 C76 . 1.499(19) ?
C51 C52 . 1.37(2) ?
C52 C53 . 1.385(18) ?
C53 C54 . 1.377(18) ?
C54 C55 . 1.517(18) ?
C55 C56 . 1.540(18) ?
C55 P3 . 1.851(13) ?
C56 C57 . 1.52(2) ?
C57 O3 . 1.204(18) ?
C57 C58 . 1.49(2) ?
C58 C63 . 1.39(2) ?
C58 C59 . 1.41(2) ?
C59 C60 . 1.40(2) ?
C60 C61 . 1.35(2) ?
C61 C62 . 1.39(2) ?
C62 C63 . 1.401(19) ?
C64 C69 . 1.398(19) ?
C64 C65 . 1.40(2) ?
C64 P3 . 1.817(14) ?
C65 C66 . 1.41(2) ?
C66 C67 . 1.39(2) ?
C67 C68 . 1.37(2) ?
C68 C69 . 1.386(19) ?
C70 C75 . 1.392(19) ?
C70 C71 . 1.417(18) ?
C70 P3 . 1.806(13) ?
C71 C72 . 1.39(2) ?
C72 C73 . 1.40(2) ?
C73 C74 . 1.37(2) ?
C74 C75 . 1.390(19) ?
C76 C77 . 1.527(19) ?
C76 P4 . 1.867(13) ?
C77 C78 . 1.50(2) ?
C78 O4 . 1.219(17) ?
C78 C79 . 1.513(19) ?
C79 C80 . 1.39(2) ?
C79 C84 . 1.41(2) ?
C80 C81 . 1.38(2) ?
C81 C82 . 1.36(2) ?
C82 C83 . 1.42(2) ?
C83 C84 . 1.39(2) ?
C85 C86 . 1.380(19) ?
C85 C90 . 1.393(19) ?
C85 P4 . 1.822(14) ?
C86 C87 . 1.39(2) ?
C87 C88 . 1.38(2) ?
C88 C89 . 1.39(2) ?
C89 C90 . 1.40(2) ?
C91 C96 . 1.38(2) ?
C91 C92 . 1.41(2) ?
C91 P4 . 1.818(14) ?
C92 C93 . 1.39(2) ?
C93 C94 . 1.38(2) ?
C94 C95 . 1.37(2) ?
C95 C96 . 1.39(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pt1 P1 . . 81.7(4) ?
C1 Pt1 P2 . . 83.7(4) ?
P1 Pt1 P2 . . 163.90(12) ?
C1 Pt1 Cl1 . . 176.3(5) ?
P1 Pt1 Cl1 . . 97.85(12) ?
P2 Pt1 Cl1 . . 97.13(13) ?
C49 Pt2 P4 . . 83.2(3) ?
C49 Pt2 P3 . . 83.1(3) ?
P4 Pt2 P3 . . 165.93(12) ?
C49 Pt2 Cl2 . . 178.0(5) ?
P4 Pt2 Cl2 . . 97.25(12) ?
P3 Pt2 Cl2 . . 96.55(12) ?
C2 C1 C6 . . 120.2(12) ?
C2 C1 Pt1 . . 120.2(10) ?
C6 C1 Pt1 . . 119.6(9) ?
C1 C2 C3 . . 118.7(13) ?
C1 C2 C28 . . 122.8(12) ?
C3 C2 C28 . . 118.5(12) ?
C4 C3 C2 . . 120.4(12) ?
C5 C4 C3 . . 121.3(14) ?
C4 C5 C6 . . 121.8(14) ?
C5 C6 C1 . . 117.6(12) ?
C5 C6 C7 . . 122.2(12) ?
C1 C6 C7 . . 120.2(12) ?
C6 C7 C8 . . 113.3(11) ?
C6 C7 P1 . . 104.2(9) ?
C8 C7 P1 . . 109.1(9) ?
C9 C8 C7 . . 114.3(11) ?
O1 C9 C10 . . 121.1(13) ?
O1 C9 C8 . . 121.4(12) ?
C10 C9 C8 . . 117.4(12) ?
C11 C10 C15 . . 120.1(14) ?
C11 C10 C9 . . 122.9(14) ?
C15 C10 C9 . . 117.0(13) ?
C12 C11 C10 . . 120.1(16) ?
C11 C12 C13 . . 120.0(16) ?
C14 C13 C12 . . 120.5(16) ?
C13 C14 C15 . . 120.8(17) ?
C14 C15 C10 . . 118.5(16) ?
C21 C16 C17 . . 117.7(13) ?
C21 C16 P1 . . 121.0(10) ?
C17 C16 P1 . . 121.1(11) ?
C18 C17 C16 . . 121.3(14) ?
C19 C18 C17 . . 119.9(14) ?
C18 C19 C20 . . 120.2(14) ?
C19 C20 C21 . . 119.9(15) ?
C16 C21 C20 . . 121.0(13) ?
C27 C22 C23 . . 118.0(12) ?
C27 C22 P1 . . 125.4(11) ?
C23 C22 P1 . . 116.6(10) ?
C24 C23 C22 . . 119.3(13) ?
C25 C24 C23 . . 120.9(13) ?
C24 C25 C26 . . 119.5(13) ?
C27 C26 C25 . . 121.3(15) ?
C26 C27 C22 . . 121.0(14) ?
C2 C28 C29 . . 112.9(11) ?
C2 C28 P2 . . 105.8(9) ?
C29 C28 P2 . . 113.6(10) ?
C30 C29 C28 . . 114.1(12) ?
O2 C30 C31 . . 119.9(13) ?
O2 C30 C29 . . 121.2(13) ?
C31 C30 C29 . . 118.7(12) ?
C32 C31 C36 . . 118.6(14) ?
C32 C31 C30 . . 122.1(13) ?
C36 C31 C30 . . 119.2(13) ?
C33 C32 C31 . . 121.8(15) ?
C32 C33 C34 . . 119.0(16) ?
C35 C34 C33 . . 120.2(15) ?
C34 C35 C36 . . 121.4(14) ?
C31 C36 C35 . . 119.1(14) ?
C42 C37 C38 . . 120.1(14) ?
C42 C37 P2 . . 119.0(11) ?
C38 C37 P2 . . 120.8(11) ?
C39 C38 C37 . . 119.2(15) ?
C38 C39 C40 . . 119.8(16) ?
C41 C40 C39 . . 120.2(16) ?
C42 C41 C40 . . 119.5(17) ?
C41 C42 C37 . . 121.0(16) ?
C48 C43 C44 . . 121.5(12) ?
C48 C43 P2 . . 120.9(10) ?
C44 C43 P2 . . 117.5(10) ?
C43 C44 C45 . . 118.7(13) ?
C46 C45 C44 . . 119.7(14) ?
C45 C46 C47 . . 121.9(14) ?
C46 C47 C48 . . 119.0(14) ?
C43 C48 C47 . . 119.3(13) ?
C54 C49 C50 . . 117.5(12) ?
C54 C49 Pt2 . . 120.5(9) ?
C50 C49 Pt2 . . 121.8(9) ?
C51 C50 C49 . . 119.7(12) ?
C51 C50 C76 . . 119.3(11) ?
C49 C50 C76 . . 120.9(11) ?
C52 C51 C50 . . 120.5(12) ?
C51 C52 C53 . . 119.7(12) ?
C54 C53 C52 . . 121.6(13) ?
C53 C54 C49 . . 120.7(13) ?
C53 C54 C55 . . 119.2(12) ?
C49 C54 C55 . . 120.1(12) ?
C54 C55 C56 . . 111.0(11) ?
C54 C55 P3 . . 106.1(9) ?
C56 C55 P3 . . 111.5(9) ?
C57 C56 C55 . . 113.4(12) ?
O3 C57 C58 . . 121.2(14) ?
O3 C57 C56 . . 119.8(14) ?
C58 C57 C56 . . 118.3(13) ?
C63 C58 C59 . . 119.3(14) ?
C63 C58 C57 . . 123.1(14) ?
C59 C58 C57 . . 117.6(14) ?
C60 C59 C58 . . 119.1(17) ?
C61 C60 C59 . . 120.6(18) ?
C60 C61 C62 . . 121.6(16) ?
C61 C62 C63 . . 118.9(17) ?
C58 C63 C62 . . 120.2(16) ?
C69 C64 C65 . . 119.4(13) ?
C69 C64 P3 . . 119.1(11) ?
C65 C64 P3 . . 121.5(10) ?
C64 C65 C66 . . 119.7(14) ?
C67 C66 C65 . . 119.3(15) ?
C68 C67 C66 . . 120.8(14) ?
C67 C68 C69 . . 120.5(14) ?
C68 C69 C64 . . 120.2(14) ?
C75 C70 C71 . . 118.1(12) ?
C75 C70 P3 . . 119.7(10) ?
C71 C70 P3 . . 122.2(10) ?
C72 C71 C70 . . 120.7(14) ?
C71 C72 C73 . . 119.2(15) ?
C74 C73 C72 . . 120.7(14) ?
C73 C74 C75 . . 120.0(14) ?
C74 C75 C70 . . 121.1(14) ?
C50 C76 C77 . . 113.3(11) ?
C50 C76 P4 . . 106.4(9) ?
C77 C76 P4 . . 114.2(10) ?
C78 C77 C76 . . 115.1(12) ?
O4 C78 C77 . . 120.9(13) ?
O4 C78 C79 . . 120.5(13) ?
C77 C78 C79 . . 118.5(12) ?
C80 C79 C84 . . 119.1(14) ?
C80 C79 C78 . . 123.8(13) ?
C84 C79 C78 . . 117.0(13) ?
C81 C80 C79 . . 120.9(15) ?
C82 C81 C80 . . 120.0(16) ?
C81 C82 C83 . . 121.5(16) ?
C84 C83 C82 . . 118.2(15) ?
C83 C84 C79 . . 120.3(15) ?
C86 C85 C90 . . 120.4(13) ?
C86 C85 P4 . . 119.2(11) ?
C90 C85 P4 . . 120.4(10) ?
C85 C86 C87 . . 120.6(15) ?
C88 C87 C86 . . 118.8(15) ?
C87 C88 C89 . . 121.6(15) ?
C88 C89 C90 . . 118.9(16) ?
C85 C90 C89 . . 119.7(15) ?
C96 C91 C92 . . 118.3(13) ?
C96 C91 P4 . . 124.4(12) ?
C92 C91 P4 . . 117.3(11) ?
C93 C92 C91 . . 119.7(14) ?
C94 C93 C92 . . 120.5(15) ?
C95 C94 C93 . . 119.8(15) ?
C94 C95 C96 . . 120.3(15) ?
C91 C96 C95 . . 121.4(15) ?
C16 P1 C22 . . 105.2(6) ?
C16 P1 C7 . . 109.2(6) ?
C22 P1 C7 . . 104.6(6) ?
C16 P1 Pt1 . . 122.2(5) ?
C22 P1 Pt1 . . 112.1(4) ?
C7 P1 Pt1 . . 102.3(4) ?
C37 P2 C43 . . 105.5(7) ?
C37 P2 C28 . . 110.6(7) ?
C43 P2 C28 . . 105.8(6) ?
C37 P2 Pt1 . . 113.0(4) ?
C43 P2 Pt1 . . 118.6(4) ?
C28 P2 Pt1 . . 103.1(4) ?
C70 P3 C64 . . 104.8(6) ?
C70 P3 C55 . . 108.6(6) ?
C64 P3 C55 . . 105.8(6) ?
C70 P3 Pt2 . . 121.6(5) ?
C64 P3 Pt2 . . 113.3(5) ?
C55 P3 Pt2 . . 101.6(5) ?
C91 P4 C85 . . 107.4(7) ?
C91 P4 C76 . . 106.8(6) ?
C85 P4 C76 . . 105.0(6) ?
C91 P4 Pt2 . . 115.7(5) ?
C85 P4 Pt2 . . 116.6(5) ?
C76 P4 Pt2 . . 104.3(4) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_leung820
_database_code_depnum_ccdc_archive 'CCDC 1401359'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H39 N O2 P2 Pt'
_chemical_formula_weight         930.84

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.4921(4)
_cell_length_b                   9.4921(4)
_cell_length_c                   43.0304(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3877.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      32.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    3.744
_shelx_estimated_absorpt_T_min   0.363
_shelx_estimated_absorpt_T_max   0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47640
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.862
_diffrn_reflns_theta_max         33.305
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6862
_reflns_number_gt                6332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.1129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2368 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.029(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6862
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1030(4) 0.1030(4) 0.0000 0.0116(9) Uani 1 2 d S T P . .
C2 C 0.4078(3) 0.4078(3) 0.0000 0.0108(9) Uani 1 2 d S T P . .
C3 C 0.5360(4) 0.3881(4) 0.01600(9) 0.0084(6) Uani 1 1 d . . . . .
C4 C 0.6399(4) 0.4926(4) 0.01586(9) 0.0107(7) Uani 1 1 d . . . . .
H4 H 0.7260 0.4778 0.0267 0.013 Uiso 1 1 calc R U . . .
C5 C 0.6177(3) 0.6177(3) 0.0000 0.0138(10) Uani 1 2 d S T P . .
H5 H 0.6885 0.6885 0.0000 0.017 Uiso 1 2 calc R U P . .
C6 C 0.5514(3) 0.2547(4) 0.03486(8) 0.0100(6) Uani 1 1 d . . . . .
H6 H 0.6522 0.2252 0.0367 0.012 Uiso 1 1 calc R U . . .
C7 C 0.4831(4) 0.2765(4) 0.06719(9) 0.0130(7) Uani 1 1 d . . . . .
H7A H 0.3991 0.3374 0.0648 0.016 Uiso 1 1 calc R U . . .
H7B H 0.4507 0.1841 0.0751 0.016 Uiso 1 1 calc R U . . .
C8 C 0.5805(4) 0.3423(4) 0.09099(10) 0.0132(7) Uani 1 1 d . . . . .
C9 C 0.5137(4) 0.4216(4) 0.11729(9) 0.0114(7) Uani 1 1 d . . . . .
C10 C 0.5988(4) 0.5099(4) 0.13557(10) 0.0145(7) Uani 1 1 d . . . . .
H10 H 0.6973 0.5151 0.1317 0.017 Uiso 1 1 calc R U . . .
C11 C 0.5392(5) 0.5893(4) 0.15914(10) 0.0196(9) Uani 1 1 d . . . . .
H11 H 0.5966 0.6494 0.1714 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3960(5) 0.5809(4) 0.16478(9) 0.0195(8) Uani 1 1 d . . . . .
H12 H 0.3554 0.6352 0.1810 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3110(5) 0.4937(4) 0.14687(10) 0.0179(8) Uani 1 1 d . . . . .
H13 H 0.2127 0.4886 0.1508 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3700(4) 0.4143(4) 0.12326(8) 0.0130(7) Uani 1 1 d . . . . .
H14 H 0.3120 0.3544 0.1111 0.016 Uiso 1 1 calc R U . . .
C15 C 0.4442(4) -0.0325(4) 0.03888(9) 0.0099(6) Uani 1 1 d . . . . .
C16 C 0.5552(4) -0.0576(4) 0.05956(9) 0.0157(7) Uani 1 1 d . . . . .
H16 H 0.6320 0.0065 0.0606 0.019 Uiso 1 1 calc R U . . .
C17 C 0.5534(4) -0.1763(4) 0.07857(10) 0.0194(8) Uani 1 1 d . . . . .
H17 H 0.6278 -0.1923 0.0929 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4424(4) -0.2712(4) 0.07650(10) 0.0191(8) Uani 1 1 d . . . . .
H18 H 0.4407 -0.3520 0.0895 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3338(4) -0.2482(4) 0.05545(9) 0.0154(7) Uani 1 1 d . . . . .
H19 H 0.2593 -0.3146 0.0538 0.019 Uiso 1 1 calc R U . . .
C20 C 0.3335(4) -0.1288(4) 0.03688(9) 0.0119(7) Uani 1 1 d . . . . .
H20 H 0.2581 -0.1127 0.0228 0.014 Uiso 1 1 calc R U . . .
C21 C 0.5388(4) 0.0580(4) -0.02029(8) 0.0094(6) Uani 1 1 d . . . . .
C22 C 0.6780(4) 0.0103(4) -0.01874(9) 0.0115(7) Uani 1 1 d . . . . .
H22 H 0.7296 0.0182 0.0001 0.014 Uiso 1 1 calc R U . . .
C23 C 0.7403(5) -0.0484(4) -0.04476(9) 0.0181(7) Uani 1 1 d . . . . .
H23 H 0.8351 -0.0802 -0.0438 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6653(4) -0.0610(4) -0.07206(10) 0.0191(8) Uani 1 1 d . . . . .
H24 H 0.7083 -0.1034 -0.0897 0.023 Uiso 1 1 calc R U . . .
C25 C 0.5266(4) -0.0121(4) -0.07414(9) 0.0169(8) Uani 1 1 d . . . . .
H25 H 0.4758 -0.0198 -0.0931 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4644(4) 0.0477(4) -0.04821(9) 0.0134(7) Uani 1 1 d . . . . .
H26 H 0.3705 0.0820 -0.0494 0.016 Uiso 1 1 calc R U . . .
N1 N 0.0174(3) 0.0174(3) 0.0000 0.0215(10) Uani 1 2 d S T P . .
O1 O 0.7075(3) 0.3294(3) 0.08912(8) 0.0241(7) Uani 1 1 d . . . . .
P1 P 0.44519(9) 0.12188(9) 0.01396(2) 0.00739(16) Uani 1 1 d . . . . .
Pt1 Pt 0.25418(2) 0.25418(2) 0.0000 0.00763(4) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.150(7) . ?
C1 Pt1 2.029(5) . ?
C2 C3 1.411(4) . ?
C2 C3 1.411(4) 7 ?
C2 Pt1 2.062(5) . ?
C3 C4 1.399(5) . ?
C3 C6 1.511(5) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C4 1.386(4) 7 ?
C5 H5 0.9500 . ?
C6 C7 1.549(5) . ?
C6 P1 1.848(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.515(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.215(5) . ?
C8 C9 1.500(5) . ?
C9 C14 1.389(5) . ?
C9 C10 1.405(5) . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.395(5) . ?
C15 C16 1.400(5) . ?
C15 P1 1.816(4) . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.397(5) . ?
C21 C22 1.399(5) . ?
C21 P1 1.825(4) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P1 Pt1 2.2859(9) . ?
Pt1 P1 2.2859(9) 7 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Pt1 180.0(4) . . ?
C3 C2 C3 117.8(4) . 7 ?
C3 C2 Pt1 121.1(2) . . ?
C3 C2 Pt1 121.1(2) 7 . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 C6 121.9(3) . . ?
C2 C3 C6 117.1(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C4 120.2(4) 7 . ?
C4 C5 H5 119.9 7 . ?
C4 C5 H5 119.9 . . ?
C3 C6 C7 109.3(3) . . ?
C3 C6 P1 105.0(2) . . ?
C7 C6 P1 107.5(2) . . ?
C3 C6 H6 111.6 . . ?
C7 C6 H6 111.6 . . ?
P1 C6 H6 111.6 . . ?
C8 C7 C6 114.0(3) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 C9 121.4(4) . . ?
O1 C8 C7 121.3(4) . . ?
C9 C8 C7 117.3(3) . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 C8 122.0(3) . . ?
C10 C9 C8 118.6(3) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 119.7(3) . . ?
C20 C15 P1 119.8(3) . . ?
C16 C15 P1 120.6(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C26 C21 C22 119.8(3) . . ?
C26 C21 P1 118.1(3) . . ?
C22 C21 P1 121.9(3) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C15 P1 C21 102.20(16) . . ?
C15 P1 C6 105.44(17) . . ?
C21 P1 C6 110.76(15) . . ?
C15 P1 Pt1 126.46(12) . . ?
C21 P1 Pt1 110.89(12) . . ?
C6 P1 Pt1 100.70(12) . . ?
C1 Pt1 C2 180.00(14) . . ?
C1 Pt1 P1 99.93(11) . 7 ?
C2 Pt1 P1 80.07(8) . 7 ?
C1 Pt1 P1 99.93(11) . . ?
C2 Pt1 P1 80.07(8) . . ?
P1 Pt1 P1 160.15(4) 7 . ?

_refine_diff_density_max         1.481
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4

