# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1518376'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H56 Br2 N18 O12 Pt2'
_chemical_formula_weight         1795.24

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.9630(6)
_cell_length_b                   12.0248(10)
_cell_length_c                   21.8681(16)
_cell_angle_alpha                92.670(7)
_cell_angle_beta                 98.160(5)
_cell_angle_gamma                111.839(4)
_cell_volume                     2152.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    130604
_cell_measurement_theta_min      4.308
_cell_measurement_theta_max      49.700

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    4.231
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'TWINABS, 2012 Sheldrick, G. M.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
__diffrn_measurement_device_type 'BRUKER APEX X8'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8888
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       27
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         0.946
_diffrn_reflns_theta_max         26.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8888
_reflns_number_gt                5749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²] 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_number_reflns         8888
_refine_ls_number_parameters     450
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2707
_refine_ls_wR_factor_gt          0.2516
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.2772(16) 0.2901(12) 0.9706(7) 0.056(4) Uani 1 1 d . . . . .
C2 C 0.4417(17) 0.3720(12) 1.0637(8) 0.063(4) Uani 1 1 d . . . . .
H2 H 0.5204 0.3863 1.1002 0.076 Uiso 1 1 calc R U . . .
C3 C 0.348(2) 0.4354(13) 1.0482(8) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.3508 0.5049 1.0715 0.083 Uiso 1 1 calc R U . . .
C4 C 0.4698(17) 0.1939(11) 1.0109(8) 0.060(4) Uani 1 1 d . . . . .
H4A H 0.5366 0.2096 0.9775 0.072 Uiso 1 1 calc R U . . .
H4B H 0.5412 0.1972 1.0505 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2138(17) 0.0536(12) 0.9477(7) 0.056(4) Uani 1 1 d . . . . .
C6 C 0.179(2) -0.1040(17) 1.0021(8) 0.076(5) Uani 1 1 d . . . . .
H6 H 0.1310 -0.1825 1.0145 0.091 Uiso 1 1 calc R U . . .
C7 C 0.317(2) -0.0200(13) 1.0286(8) 0.065(4) Uani 1 1 d . . . . .
H7 H 0.3881 -0.0257 1.0637 0.077 Uiso 1 1 calc R U . . .
C8 C 0.123(2) 0.4249(19) 0.9618(12) 0.112(8) Uani 1 1 d . . . . .
H8A H 0.0676 0.3726 0.9230 0.168 Uiso 1 1 calc R U . . .
H8B H 0.0431 0.4205 0.9889 0.168 Uiso 1 1 calc R U . . .
H8C H 0.1753 0.5082 0.9526 0.168 Uiso 1 1 calc R U . . .
C9 C -0.0439(18) -0.1223(13) 0.9112(8) 0.070(4) Uani 1 1 d . . . . .
H9A H -0.0939 -0.2027 0.9244 0.105 Uiso 1 1 calc R U . . .
H9B H -0.1161 -0.0785 0.9140 0.105 Uiso 1 1 calc R U . . .
H9C H -0.0270 -0.1298 0.8681 0.105 Uiso 1 1 calc R U . . .
C10 C 0.2688(19) 0.0414(15) 0.7935(8) 0.068(4) Uani 1 1 d . . . . .
H10 H 0.3760 0.0782 0.8169 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2394(16) -0.0337(16) 0.7386(7) 0.066(4) Uani 1 1 d . . . . .
H11 H 0.3270 -0.0507 0.7263 0.079 Uiso 1 1 calc R U . . .
C12 C 0.0892(15) -0.0833(12) 0.7022(7) 0.051(3) Uani 1 1 d . . . . .
C13 C -0.0389(19) -0.0645(15) 0.7246(7) 0.067(4) Uani 1 1 d . . . . .
H13 H -0.1470 -0.1018 0.7021 0.080 Uiso 1 1 calc R U . . .
C14 C -0.0093(17) 0.0065(13) 0.7779(7) 0.057(3) Uani 1 1 d . . . . .
H14 H -0.0986 0.0190 0.7914 0.069 Uiso 1 1 calc R U . . .
N6 N 0.1408(13) 0.0616(9) 0.8136(5) 0.051(3) Uani 1 1 d . . . . .
C15 C 0.0600(13) -0.1622(10) 0.6438(4) 0.056(3) Uani 1 1 d DG U . . .
C16A C 0.1802(16) -0.199(2) 0.6276(7) 0.068(8) Uani 0.45(3) 1 d G U P A 1
H16A H 0.2807 -0.1781 0.6553 0.081 Uiso 0.45(3) 1 calc R U P A 1
C17A C 0.1534(16) -0.267(2) 0.5710(7) 0.072(8) Uani 0.45(3) 1 d G U P A 1
H17A H 0.2355 -0.2921 0.5599 0.086 Uiso 0.45(3) 1 calc R U P A 1
N7 N 0.0064(12) -0.2976(9) 0.5305(4) 0.057(3) Uani 1 1 d DG U . A .
C18A C -0.1137(15) -0.261(2) 0.5466(7) 0.068(8) Uani 0.45(3) 1 d G U P A 1
H18A H -0.2142 -0.2817 0.5190 0.081 Uiso 0.45(3) 1 calc R U P A 1
C19A C -0.0870(16) -0.193(2) 0.6033(7) 0.066(8) Uani 0.45(3) 1 d G U P A 1
H19A H -0.1691 -0.1677 0.6144 0.079 Uiso 0.45(3) 1 calc R U P A 1
C16B C 0.176(3) -0.139(3) 0.6064(10) 0.074(8) Uani 0.55(3) 1 d D U P A 2
H16B H 0.2767 -0.0726 0.6196 0.089 Uiso 0.55(3) 1 calc R U P A 2
C17B C 0.154(2) -0.205(2) 0.5510(12) 0.066(7) Uani 0.55(3) 1 d D U P A 2
H17B H 0.2394 -0.1873 0.5272 0.079 Uiso 0.55(3) 1 calc R U P A 2
C18B C -0.099(3) -0.331(2) 0.5717(10) 0.068(7) Uani 0.55(3) 1 d D U P A 2
H18B H -0.1908 -0.4048 0.5623 0.081 Uiso 0.55(3) 1 calc R U P A 2
C19B C -0.079(3) -0.2615(19) 0.6259(12) 0.063(7) Uani 0.55(3) 1 d D U P A 2
H19B H -0.1615 -0.2829 0.6510 0.075 Uiso 0.55(3) 1 calc R U P A 2
C20 C -0.0247(19) -0.3626(12) 0.4720(7) 0.059(4) Uani 1 1 d . . . . .
C21 C -0.179(2) -0.429(2) 0.4444(8) 0.102(7) Uani 1 1 d . . . . .
H21 H -0.2666 -0.4345 0.4653 0.123 Uiso 1 1 calc R U . . .
C22 C -0.211(2) -0.4918(19) 0.3849(8) 0.096(7) Uani 1 1 d . . . . .
H22 H -0.3214 -0.5350 0.3654 0.116 Uiso 1 1 calc R U . . .
C23 C -0.0917(17) -0.4919(11) 0.3551(6) 0.053(3) Uani 1 1 d . . . . .
C24 C 0.063(2) -0.4372(18) 0.3872(9) 0.094(7) Uani 1 1 d . . . . .
H24 H 0.1489 -0.4460 0.3695 0.113 Uiso 1 1 calc R U . . .
C25 C 0.101(2) -0.370(2) 0.4436(8) 0.097(7) Uani 1 1 d . . . . .
H25 H 0.2118 -0.3292 0.4631 0.116 Uiso 1 1 calc R U . . .
C26 C -0.130(2) -0.5566(12) 0.2901(7) 0.064(4) Uani 1 1 d . . . . .
H26A H -0.0405 -0.5826 0.2827 0.077 Uiso 1 1 calc R U . . .
H26B H -0.2323 -0.6288 0.2850 0.077 Uiso 1 1 calc R U . . .
C27 C -0.1462(17) -0.4709(11) 0.2457(6) 0.048(3) Uani 1 1 d . . . . .
C28 C -0.3030(18) -0.4667(11) 0.2217(7) 0.058(4) Uani 1 1 d . . . . .
H28 H -0.3991 -0.5231 0.2329 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3148(15) 0.3847(11) 0.8162(6) 0.046(3) Uani 1 1 d . . . . .
H29 H 0.4192 0.3830 0.8299 0.055 Uiso 1 1 calc R U . . .
C30 C 0.0333(18) 0.3101(14) 0.8156(8) 0.066(4) Uani 1 1 d . . . . .
H30 H -0.0609 0.2576 0.8298 0.079 Uiso 1 1 calc R U . . .
C31 C 0.0204(19) 0.3930(16) 0.7748(7) 0.070(4) Uani 1 1 d . . . . .
H31 H -0.0847 0.3936 0.7610 0.083 Uiso 1 1 calc R U . . .
N1 N 0.3996(13) 0.2831(10) 1.0159(5) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.2531(15) 0.3831(10) 0.9947(6) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.3381(14) 0.0759(10) 0.9968(5) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.1112(15) -0.0570(9) 0.9510(6) 0.056(3) Uani 1 1 d . . . . .
N5 N 0.1838(13) 0.3046(11) 0.8354(5) 0.054(3) Uani 1 1 d . . . . .
Pt1 Pt 0.19892(6) 0.17720(4) 0.89395(2) 0.0474(2) Uani 1 1 d . . . . .
Br1 Br 0.6685(2) 0.28157(16) 0.87990(9) 0.0796(5) Uani 1 1 d . . . . .
N1S N 0.218(3) 0.740(3) 0.8522(15) 0.114(11) Uiso 0.5 1 d D U P . .
O1S O 0.199(4) 0.670(3) 0.8939(13) 0.149(15) Uiso 0.5 1 d D U P . .
O2S O 0.103(3) 0.743(2) 0.8173(10) 0.078(6) Uiso 0.5 1 d D U P . .
O3S O 0.362(3) 0.794(7) 0.841(3) 0.34(4) Uiso 0.5 1 d D U P . .
N2S N 0.592(7) 0.749(5) 0.7626(14) 0.173(19) Uiso 0.5 1 d D U P . .
O4S O 0.679(10) 0.697(7) 0.789(2) 0.35(4) Uiso 0.5 1 d D U P . .
O5S O 0.567(4) 0.736(3) 0.7044(13) 0.132(11) Uiso 0.5 1 d D U P . .
O6S O 0.543(3) 0.812(2) 0.7971(11) 0.094(8) Uiso 0.5 1 d D U P . .
N3S N 1.081(4) 0.113(5) 0.5746(19) 0.22(2) Uiso 0.5 1 d D U P . .
O7S O 1.203(4) 0.161(4) 0.6143(18) 0.171(15) Uiso 0.5 1 d D U P . .
O8S O 0.942(4) 0.088(4) 0.5885(18) 0.152(13) Uiso 0.5 1 d D U P . .
O9S O 1.094(6) 0.057(7) 0.526(2) 0.31(3) Uiso 0.5 1 d D U P . .
N4S N 0.631(17) 0.097(8) 0.7422(17) 0.42(4) Uiso 0.5 1 d D U P . .
O10 O 0.649(8) 0.052(6) 0.6923(13) 0.25(3) Uiso 0.5 1 d D U P . .
O11 O 0.60(2) 0.189(10) 0.741(3) 0.62(7) Uiso 0.5 1 d D U P . .
O12 O 0.662(3) 0.0626(19) 0.7938(9) 0.067(5) Uiso 0.5 1 d D U 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 N2 1.316(17) . ?
C1 N1 1.400(17) . ?
C1 Pt1 1.972(15) . ?
C2 C3 1.35(2) . ?
C2 N1 1.363(18) . ?
C3 N2 1.319(19) . ?
C4 N3 1.453(17) . ?
C4 N1 1.439(16) . ?
C5 N4 1.318(17) . ?
C5 N3 1.371(19) . ?
C5 Pt1 1.968(15) . ?
C6 C7 1.30(3) . ?
C6 N4 1.433(19) . ?
C7 N3 1.341(18) . ?
C8 N2 1.54(2) . ?
C9 N4 1.445(19) . ?
C10 N6 1.381(18) . ?
C10 C11 1.40(2) . ?
C11 C12 1.363(19) . ?
C12 C13 1.40(2) . ?
C12 C15 1.485(16) . ?
C13 C14 1.35(2) . ?
C14 N6 1.360(17) . ?
N6 Pt1 2.065(11) . ?
C15 C19B 1.357(15) . ?
C15 C16B 1.368(15) . ?
C15 C16A 1.3900 . ?
C15 C19A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A N7 1.3900 . ?
N7 C18B 1.365(15) . ?
N7 C17B 1.372(15) . ?
N7 C18A 1.3900 . ?
N7 C20 1.402(16) . ?
C18A C19A 1.3900 . ?
C16B C17B 1.367(16) . ?
C18B C19B 1.365(16) . ?
C20 C21 1.35(2) . ?
C20 C25 1.39(2) . ?
C21 C22 1.41(2) . ?
C22 C23 1.33(2) . ?
C23 C24 1.36(2) . ?
C23 C26 1.519(19) . ?
C24 C25 1.37(2) . ?
C26 C27 1.482(19) . ?
C27 C31 1.32(2) 2_556 ?
C27 C28 1.449(19) . ?
C28 C29 1.340(18) 2_556 ?
C29 C28 1.340(18) 2_556 ?
C29 N5 1.350(16) . ?
C30 N5 1.384(17) . ?
C30 C31 1.39(2) . ?
C31 C27 1.32(2) 2_556 ?
N5 Pt1 2.072(12) . ?
N1S O2S 1.205(16) . ?
N1S O1S 1.249(17) . ?
N1S O3S 1.269(17) . ?
N2S O5S 1.252(17) . ?
N2S O4S 1.263(18) . ?
N2S O6S 1.268(17) . ?
N3S O7S 1.226(18) . ?
N3S O9S 1.266(19) . ?
N3S O8S 1.253(18) . ?
N4S O10 1.250(18) . ?
N4S O12 1.247(18) . ?
N4S O11 1.260(19) . ?

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
N2 C1 N1 101.6(12) . . ?
N2 C1 Pt1 138.6(11) . . ?
N1 C1 Pt1 119.7(9) . . ?
C3 C2 N1 105.6(14) . . ?
N2 C3 C2 107.3(13) . . ?
N3 C4 N1 108.4(11) . . ?
N4 C5 N3 104.9(13) . . ?
N4 C5 Pt1 131.7(12) . . ?
N3 C5 Pt1 123.0(10) . . ?
C7 C6 N4 107.9(15) . . ?
C6 C7 N3 106.8(16) . . ?
N6 C10 C11 119.5(13) . . ?
C12 C11 C10 122.0(13) . . ?
C11 C12 C13 117.1(14) . . ?
C11 C12 C15 121.4(12) . . ?
C13 C12 C15 121.3(12) . . ?
C14 C13 C12 120.1(14) . . ?
C13 C14 N6 123.9(14) . . ?
C14 N6 C10 117.2(13) . . ?
C14 N6 Pt1 126.5(9) . . ?
C10 N6 Pt1 116.3(9) . . ?
C19B C15 C16B 117.1(18) . . ?
C16A C15 C19A 120.0 . . ?
C19B C15 C12 122.2(14) . . ?
C16B C15 C12 120.7(14) . . ?
C16A C15 C12 121.2(8) . . ?
C19A C15 C12 118.7(8) . . ?
C17A C16A C15 120.0 . . ?
C16A C17A N7 120.0 . . ?
C18B N7 C17B 117.0(18) . . ?
C18A N7 C17A 120.0 . . ?
C18B N7 C20 122.3(14) . . ?
C17B N7 C20 120.3(14) . . ?
C18A N7 C20 117.8(9) . . ?
C17A N7 C20 122.2(9) . . ?
N7 C18A C19A 120.0 . . ?
C18A C19A C15 120.0 . . ?
C17B C16B C15 124(2) . . ?
C16B C17B N7 119(2) . . ?
C19B C18B N7 123(2) . . ?
C15 C19B C18B 120(2) . . ?
C21 C20 C25 117.8(16) . . ?
C21 C20 N7 120.4(15) . . ?
C25 C20 N7 121.5(14) . . ?
C20 C21 C22 120.8(17) . . ?
C23 C22 C21 121.6(15) . . ?
C22 C23 C24 116.5(15) . . ?
C22 C23 C26 120.7(14) . . ?
C24 C23 C26 122.7(14) . . ?
C25 C24 C23 123.8(16) . . ?
C24 C25 C20 118.7(16) . . ?
C27 C26 C23 107.4(11) . . ?
C31 C27 C28 115.2(12) 2_556 . ?
C31 C27 C26 122.9(13) 2_556 . ?
C28 C27 C26 121.9(12) . . ?
C29 C28 C27 121.1(12) 2_556 . ?
C28 C29 N5 122.4(12) 2_556 . ?
N5 C30 C31 119.7(14) . . ?
C27 C31 C30 123.6(14) 2_556 . ?
C2 N1 C1 110.7(11) . . ?
C2 N1 C4 126.0(12) . . ?
C1 N1 C4 123.3(12) . . ?
C3 N2 C1 114.8(13) . . ?
C3 N2 C8 124.0(13) . . ?
C1 N2 C8 121.2(13) . . ?
C7 N3 C5 112.0(14) . . ?
C7 N3 C4 127.2(14) . . ?
C5 N3 C4 120.7(12) . . ?
C5 N4 C6 108.3(15) . . ?
C5 N4 C9 127.2(13) . . ?
C6 N4 C9 124.5(14) . . ?
C29 N5 C30 117.8(12) . . ?
C29 N5 Pt1 123.1(8) . . ?
C30 N5 Pt1 119.1(9) . . ?
C5 Pt1 C1 86.2(6) . . ?
C5 Pt1 N5 178.5(5) . . ?
C1 Pt1 N5 95.2(5) . . ?
C5 Pt1 N6 93.0(5) . . ?
C1 Pt1 N6 174.3(4) . . ?
N5 Pt1 N6 85.6(4) . . ?
O2S N1S O1S 121(2) . . ?
O2S N1S O3S 120(2) . . ?
O1S N1S O3S 118.2(19) . . ?
O5S N2S O4S 115.8(19) . . ?
O5S N2S O6S 127(2) . . ?
O4S N2S O6S 117.5(19) . . ?
O7S N3S O9S 118(2) . . ?
O7S N3S O8S 120(2) . . ?
O9S N3S O8S 119(2) . . ?
O10 N4S O12 124(2) . . ?
O10 N4S O11 118(2) . . ?
O12 N4S O11 118(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.8(18) . . . . ?
N4 C6 C7 N3 0.0(17) . . . . ?
N6 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C10 C11 C12 C15 179.6(14) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C15 C12 C13 C14 179.3(14) . . . . ?
C12 C13 C14 N6 -1(2) . . . . ?
C13 C14 N6 C10 -1(2) . . . . ?
C13 C14 N6 Pt1 177.3(12) . . . . ?
C11 C10 N6 C14 0(2) . . . . ?
C11 C10 N6 Pt1 -178.5(12) . . . . ?
C11 C12 C15 C19B 141(2) . . . . ?
C13 C12 C15 C19B -34(2) . . . . ?
C11 C12 C15 C16B -37(2) . . . . ?
C13 C12 C15 C16B 148.0(17) . . . . ?
C11 C12 C15 C16A 7(2) . . . . ?
C13 C12 C15 C16A -167.7(17) . . . . ?
C11 C12 C15 C19A -169.0(16) . . . . ?
C13 C12 C15 C19A 16(2) . . . . ?
C19A C15 C16A C17A 0.0 . . . . ?
C12 C15 C16A C17A -176.1(11) . . . . ?
C15 C16A C17A N7 0.0 . . . . ?
C16A C17A N7 C18A 0.0 . . . . ?
C16A C17A N7 C20 178.0(11) . . . . ?
C17A N7 C18A C19A 0.0 . . . . ?
C20 N7 C18A C19A -178.1(10) . . . . ?
N7 C18A C19A C15 0.0 . . . . ?
C16A C15 C19A C18A 0.0 . . . . ?
C12 C15 C19A C18A 176.2(11) . . . . ?
C19B C15 C16B C17B 4.2(18) . . . . ?
C12 C15 C16B C17B -177.4(14) . . . . ?
C15 C16B C17B N7 2.4(18) . . . . ?
C18B N7 C17B C16B -11(2) . . . . ?
C20 N7 C17B C16B 175.7(13) . . . . ?
C17B N7 C18B C19B 14(3) . . . . ?
C20 N7 C18B C19B -173(2) . . . . ?
C16B C15 C19B C18B -2(3) . . . . ?
C12 C15 C19B C18B 180(2) . . . . ?
N7 C18B C19B C15 -7(4) . . . . ?
C18B N7 C20 C21 25(3) . . . . ?
C17B N7 C20 C21 -162(2) . . . . ?
C18A N7 C20 C21 -27(2) . . . . ?
C17A N7 C20 C21 154.6(19) . . . . ?
C18B N7 C20 C25 -148(2) . . . . ?
C17B N7 C20 C25 25(2) . . . . ?
C18A N7 C20 C25 159.1(19) . . . . ?
C17A N7 C20 C25 -19(2) . . . . ?
C25 C20 C21 C22 -8(3) . . . . ?
N7 C20 C21 C22 177.9(18) . . . . ?
C20 C21 C22 C23 3(4) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C21 C22 C23 C26 -178.1(18) . . . . ?
C22 C23 C24 C25 -9(3) . . . . ?
C26 C23 C24 C25 174.4(19) . . . . ?
C23 C24 C25 C20 4(4) . . . . ?
C21 C20 C25 C24 5(3) . . . . ?
N7 C20 C25 C24 178.5(18) . . . . ?
C22 C23 C26 C27 87.3(19) . . . . ?
C24 C23 C26 C27 -96.2(18) . . . . ?
C23 C26 C27 C31 86.2(18) . . . 2_556 ?
C23 C26 C27 C28 -93.6(15) . . . . ?
C31 C27 C28 C29 -3(2) 2_556 . . 2_556 ?
C26 C27 C28 C29 176.7(13) . . . 2_556 ?
N5 C30 C31 C27 -2(3) . . . 2_556 ?
C3 C2 N1 C1 -0.8(17) . . . . ?
C3 C2 N1 C4 178.5(13) . . . . ?
N2 C1 N1 C2 -0.5(15) . . . . ?
Pt1 C1 N1 C2 177.2(10) . . . . ?
N2 C1 N1 C4 -179.8(12) . . . . ?
Pt1 C1 N1 C4 -2.2(17) . . . . ?
N3 C4 N1 C2 129.7(14) . . . . ?
N3 C4 N1 C1 -51.1(17) . . . . ?
C2 C3 N2 C1 -2(2) . . . . ?
C2 C3 N2 C8 177.7(16) . . . . ?
N1 C1 N2 C3 1.8(17) . . . . ?
Pt1 C1 N2 C3 -175.2(13) . . . . ?
N1 C1 N2 C8 -178.3(15) . . . . ?
Pt1 C1 N2 C8 5(3) . . . . ?
C6 C7 N3 C5 -1.4(17) . . . . ?
C6 C7 N3 C4 176.2(13) . . . . ?
N4 C5 N3 C7 2.2(14) . . . . ?
Pt1 C5 N3 C7 176.3(9) . . . . ?
N4 C5 N3 C4 -175.5(11) . . . . ?
Pt1 C5 N3 C4 -1.5(16) . . . . ?
N1 C4 N3 C7 -124.6(14) . . . . ?
N1 C4 N3 C5 52.8(16) . . . . ?
N3 C5 N4 C6 -2.1(13) . . . . ?
Pt1 C5 N4 C6 -175.4(10) . . . . ?
N3 C5 N4 C9 177.4(12) . . . . ?
Pt1 C5 N4 C9 4(2) . . . . ?
C7 C6 N4 C5 1.4(16) . . . . ?
C7 C6 N4 C9 -178.1(13) . . . . ?
C28 C29 N5 C30 -1(2) 2_556 . . . ?
C28 C29 N5 Pt1 -179.9(10) 2_556 . . . ?
C31 C30 N5 C29 3(2) . . . . ?
C31 C30 N5 Pt1 -178.1(12) . . . . ?

_refine_diff_density_max         2.705
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.284

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1518377'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H66 F48 N19 O0 P8 Pd2'
_chemical_formula_weight         2497.93

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'
Pd Pd -0.9988 1.0072 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'

_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'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   19.3158(13)
_cell_length_b                   33.160(3)
_cell_length_c                   35.500(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22738(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7182
_cell_measurement_theta_min      4.802
_cell_measurement_theta_max      38.386

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             9912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_T_max  0.7825
_exptl_absorpt_process_details   
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73947
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.147
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             5423
_reflns_number_gt                2754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
' SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1700P)²] 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_number_reflns         5423
_refine_ls_number_parameters     358
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.2314
_refine_ls_R_factor_gt           0.1396
_refine_ls_wR_factor_ref         0.3967
_refine_ls_wR_factor_gt          0.3672
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_restrained_S_all      1.399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.5678(5) 0.1286(4) 0.2657(3) 0.074(3) Uani 1 1 d . . . . .
C2 C 0.6139(7) 0.1123(4) 0.3211(4) 0.095(4) Uani 1 1 d . . . . .
H2 H 0.6172 0.1019 0.3460 0.114 Uiso 1 1 calc R U . . .
C3 C 0.6580(8) 0.1354(5) 0.3042(4) 0.130(6) Uani 1 1 d . . . . .
H3 H 0.7035 0.1414 0.3126 0.156 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.0791(6) 0.3028(5) 0.091(5) Uani 1 2 d S T P . .
H4A H 0.5000 0.0691 0.3291 0.109 Uiso 1 2 calc R U P . .
H4B H 0.5000 0.0558 0.2854 0.109 Uiso 1 2 calc R U P . .
C5 C 0.6513(7) 0.1830(5) 0.2461(4) 0.134(6) Uani 1 1 d . . . . .
H5A H 0.6949 0.1936 0.2563 0.200 Uiso 1 1 calc R U . . .
H5B H 0.6592 0.1726 0.2206 0.200 Uiso 1 1 calc R U . . .
H5C H 0.6169 0.2047 0.2452 0.200 Uiso 1 1 calc R U . . .
C6 C 0.3817(6) 0.0929(4) 0.1800(4) 0.087(4) Uani 1 1 d . . . . .
H6 H 0.3852 0.0723 0.1985 0.104 Uiso 1 1 calc R U . . .
C7 C 0.3372(7) 0.0897(5) 0.1515(4) 0.108(4) Uani 1 1 d . . . . .
H7 H 0.3112 0.0654 0.1498 0.130 Uiso 1 1 calc R U . . .
C8 C 0.3257(6) 0.1189(4) 0.1239(3) 0.071(3) Uani 1 1 d . . . . .
C9 C 0.3681(7) 0.1535(4) 0.1283(3) 0.094(4) Uani 1 1 d . . . . .
H9 H 0.3631 0.1756 0.1115 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4139(6) 0.1553(4) 0.1553(3) 0.088(4) Uani 1 1 d . . . . .
H10 H 0.4434 0.1782 0.1562 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2616(7) 0.0781(6) 0.0784(4) 0.115(5) Uani 1 1 d . . . . .
H11 H 0.2840 0.0549 0.0882 0.138 Uiso 1 1 calc R U . . .
C12 C 0.2740(6) 0.1163(5) 0.0947(3) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.2433(7) 0.1479(5) 0.0790(3) 0.095(4) Uani 1 1 d . . . . .
H13 H 0.2523 0.1743 0.0883 0.115 Uiso 1 1 calc R U . . .
C14 C 0.1976(6) 0.1425(5) 0.0489(4) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.1733 0.1649 0.0386 0.105 Uiso 1 1 calc R U . . .
C15 C 0.2161(8) 0.0742(5) 0.0474(4) 0.098(4) Uani 1 1 d . . . . .
H15 H 0.2067 0.0487 0.0365 0.118 Uiso 1 1 calc R U . . .
C16 C 0.1408(9) 0.1048(7) 0.0000 0.100(6) Uani 1 2 d S T P . .
H16A H 0.1125 0.0799 0.0000 0.120 Uiso 1 2 calc R U P . .
H16B H 0.1093 0.1284 0.0000 0.120 Uiso 1 2 calc R U P . .
N1 N 0.5611(4) 0.1061(3) 0.2956(3) 0.079(3) Uani 1 1 d . . . . .
N2 N 0.6259(5) 0.1504(4) 0.2704(3) 0.090(3) Uani 1 1 d . . . . .
N3 N 0.4222(5) 0.1269(3) 0.1819(2) 0.079(3) Uani 1 1 d . . . . .
N4 N 0.1886(4) 0.1059(5) 0.0349(3) 0.087(3) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 0.13038(4) 0.22377(3) 0.0765(6) Uani 1 2 d S T P . .
F1 F 0.2500 0.2500 0.2033(5) 0.236(8) Uani 1 2 d S T P . .
F2 F 0.3294(5) 0.2520(3) 0.1618(5) 0.232(7) Uani 1 1 d . . . . .
F3 F 0.2468(5) 0.2980(3) 0.1602(3) 0.168(4) Uani 1 1 d . . . . .
F4 F 0.2500 0.2500 0.1188(4) 0.304(15) Uani 1 2 d S T P . .
P1 P 0.2500 0.2500 0.15858(19) 0.1147(19) Uani 1 2 d S T P . .
F5 F 0.5580(5) 0.0942(3) 0.4275(4) 0.204(5) Uani 1 1 d . U . . .
F6 F 0.5584(5) 0.1601(4) 0.4135(4) 0.214(5) Uani 1 1 d . U . . .
F7 F 0.5000 0.1184(7) 0.3813(3) 0.225(7) Uani 1 2 d S TU P . .
F8 F 0.5000 0.1444(7) 0.4603(4) 0.271(8) Uani 1 2 d S TU P . .
P2 P 0.5000 0.1265(2) 0.42185(14) 0.113(2) Uani 1 2 d S TU P . .
F9 F 0.6984(5) 0.0341(2) 0.3349(4) 0.235(5) Uani 1 1 d D U . . .
F10 F 0.6085(7) 0.0341(2) 0.3747(3) 0.258(6) Uani 1 1 d D U . . .
F11 F 0.6023(7) 0.0000 0.3207(4) 0.204(6) Uani 1 2 d DS TU P . .
F12 F 0.7040(11) 0.0000 0.3892(5) 0.382(13) Uani 1 2 d DS TU P . .
P3 P 0.6524(4) 0.0000 0.3553(2) 0.131(2) Uani 1 2 d S TU P . .
F13 F 0.5000 0.0338(3) 0.1606(6) 0.307(14) Uani 1 2 d DS T P . .
F14 F 0.5000 0.0337(3) 0.2240(5) 0.45(3) Uani 1 2 d DS T P . .
F15 F 0.4172(5) 0.0000 0.1918(5) 0.241(11) Uani 1 2 d DS T P . .
P4 P 0.5000 0.0000 0.1932(7) 0.238(7) Uani 1 4 d S T P . .
F16 F 0.3270(10) 0.2626(13) 0.0000 0.333(13) Uani 1 2 d DS TU P . .
F17 F 0.2176(12) 0.2722(7) 0.0320(5) 0.377(12) Uani 1 1 d D U . . .
P5 P 0.2500 0.2500 0.0000 0.256(8) Uani 1 4 d DS TU P . .
C1S C 0.5000 0.2579(6) 0.1902(5) 0.074(4) Uani 1 2 d S TU P . .
C2S C 0.5000 0.2953(6) 0.1704(8) 0.182(11) Uani 1 2 d S TU P . .
H2S1 H 0.4865 0.3171 0.1875 0.273 Uiso 0.5 1 calc R U P . .
H2S2 H 0.4670 0.2939 0.1494 0.273 Uiso 0.5 1 calc R U P . .
H2S3 H 0.5465 0.3007 0.1605 0.273 Uiso 0.5 1 calc R U P . .
N1S N 0.5000 0.2291(5) 0.2067(5) 0.105(5) Uani 1 2 d S TU P . .
C4S C 0.5747(13) 0.0000 0.0000 0.29(3) Uani 1 4 d DS TU P . .
C3S C 0.6514(12) 0.0000 0.0000 0.194(16) Uani 1 4 d DS TU P . .
N2S N 0.7130(11) 0.0000 0.0000 0.144(9) Uani 1 4 d DS TU 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 1.303(13) . ?
C1 N2 1.345(15) . ?
C1 Pd1 1.984(11) . ?
C2 C3 1.292(17) . ?
C2 N1 1.379(14) . ?
C3 N2 1.440(16) . ?
C4 N1 1.504(13) . ?
C4 N1 1.504(13) 20_655 ?
C5 N2 1.468(15) . ?
C6 C7 1.331(16) . ?
C6 N3 1.372(14) . ?
C7 C8 1.394(17) . ?
C8 C9 1.421(16) . ?
C8 C12 1.443(16) . ?
C9 C10 1.304(15) . ?
C10 N3 1.344(14) . ?
C11 C12 1.411(18) . ?
C11 C15 1.411(17) . ?
C12 C13 1.328(18) . ?
C13 C14 1.398(17) . ?
C14 N4 1.324(16) . ?
C15 N4 1.258(15) . ?
C16 N4 1.546(14) 18 ?
C16 N4 1.546(14) . ?
N3 Pd1 2.118(9) . ?
Pd1 C1 1.984(11) 20_655 ?
Pd1 N3 2.118(9) 20_655 ?
F1 P1 1.589(18) . ?
F2 P1 1.540(10) . ?
F3 P1 1.595(9) . ?
F4 P1 1.413(15) . ?
P1 F2 1.540(10) 14 ?
P1 F3 1.595(9) 14 ?
F5 P2 1.563(11) . ?
F6 P2 1.612(11) . ?
F7 P2 1.465(14) . ?
F8 P2 1.489(16) . ?
P2 F5 1.563(11) 20_655 ?
P2 F6 1.612(11) 20_655 ?
F9 P3 1.609(10) . ?
F10 P3 1.573(10) . ?
F11 P3 1.563(13) . ?
F12 P3 1.562(15) . ?
P3 F10 1.573(10) 19 ?
P3 F9 1.609(10) 19 ?
F13 P4 1.61(2) . ?
F14 P4 1.56(2) . ?
F15 P4 1.601(11) . ?
P4 F14 1.56(2) 2_655 ?
P4 F15 1.601(11) 2_655 ?
P4 F13 1.61(2) 2_655 ?
F16 P5 1.544(16) . ?
F17 P5 1.492(14) . ?
P5 F17 1.492(14) 29 ?
P5 F17 1.492(14) 18 ?
P5 F17 1.492(14) 14 ?
P5 F16 1.544(16) 29 ?
C1S N1S 1.120(19) . ?
C1S C2S 1.43(3) . ?
C4S C3S 1.483(19) . ?
C3S N2S 1.190(18) . ?

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 N2 106.8(10) . . ?
N1 C1 Pd1 124.3(9) . . ?
N2 C1 Pd1 128.8(9) . . ?
C3 C2 N1 105.6(12) . . ?
C2 C3 N2 108.0(11) . . ?
N1 C4 N1 103.5(13) . 20_655 ?
C7 C6 N3 118.2(13) . . ?
C6 C7 C8 125.5(13) . . ?
C7 C8 C9 113.1(11) . . ?
C7 C8 C12 125.0(12) . . ?
C9 C8 C12 121.8(11) . . ?
C10 C9 C8 120.5(12) . . ?
C9 C10 N3 124.4(12) . . ?
C12 C11 C15 120.4(14) . . ?
C13 C12 C11 117.5(13) . . ?
C13 C12 C8 124.2(14) . . ?
C11 C12 C8 117.8(13) . . ?
C12 C13 C14 120.0(14) . . ?
N4 C14 C13 119.2(12) . . ?
N4 C15 C11 117.5(13) . . ?
N4 C16 N4 106.5(12) 18 . ?
C1 N1 C2 112.1(10) . . ?
C1 N1 C4 123.7(11) . . ?
C2 N1 C4 124.0(11) . . ?
C1 N2 C3 106.0(10) . . ?
C1 N2 C5 127.1(10) . . ?
C3 N2 C5 126.9(10) . . ?
C10 N3 C6 118.2(10) . . ?
C10 N3 Pd1 122.6(9) . . ?
C6 N3 Pd1 119.0(8) . . ?
C15 N4 C14 125.3(12) . . ?
C15 N4 C16 121.1(14) . . ?
C14 N4 C16 113.6(14) . . ?
C1 Pd1 C1 82.6(6) . 20_655 ?
C1 Pd1 N3 93.2(4) . 20_655 ?
C1 Pd1 N3 173.7(5) 20_655 20_655 ?
C1 Pd1 N3 173.7(5) . . ?
C1 Pd1 N3 93.2(4) 20_655 . ?
N3 Pd1 N3 90.5(5) 20_655 . ?
F4 P1 F2 94.2(7) . 14 ?
F4 P1 F2 94.2(7) . . ?
F2 P1 F2 171.5(13) 14 . ?
F4 P1 F1 180.0 . . ?
F2 P1 F1 85.8(7) 14 . ?
F2 P1 F1 85.8(7) . . ?
F4 P1 F3 92.1(5) . 14 ?
F2 P1 F3 89.5(6) 14 14 ?
F2 P1 F3 90.2(6) . 14 ?
F1 P1 F3 87.9(5) . 14 ?
F4 P1 F3 92.1(5) . . ?
F2 P1 F3 90.2(6) 14 . ?
F2 P1 F3 89.5(6) . . ?
F1 P1 F3 87.9(5) . . ?
F3 P1 F3 175.8(9) 14 . ?
F7 P2 F8 167.0(14) . . ?
F7 P2 F5 90.1(9) . . ?
F8 P2 F5 99.0(8) . . ?
F7 P2 F5 90.0(9) . 20_655 ?
F8 P2 F5 99.0(8) . 20_655 ?
F5 P2 F5 91.5(9) . 20_655 ?
F7 P2 F6 87.0(9) . . ?
F8 P2 F6 83.8(9) . . ?
F5 P2 F6 89.8(6) . . ?
F5 P2 F6 176.7(9) 20_655 . ?
F7 P2 F6 86.9(9) . 20_655 ?
F8 P2 F6 83.8(9) . 20_655 ?
F5 P2 F6 176.7(9) . 20_655 ?
F5 P2 F6 89.8(6) 20_655 20_655 ?
F6 P2 F6 88.8(9) . 20_655 ?
F12 P3 F11 178.7(11) . . ?
F12 P3 F10 90.4(7) . 19 ?
F11 P3 F10 90.5(6) . 19 ?
F12 P3 F10 90.4(7) . . ?
F11 P3 F10 90.5(6) . . ?
F10 P3 F10 92.0(8) 19 . ?
F12 P3 F9 89.7(7) . . ?
F11 P3 F9 89.4(6) . . ?
F10 P3 F9 178.7(7) 19 . ?
F10 P3 F9 89.3(4) . . ?
F12 P3 F9 89.7(7) . 19 ?
F11 P3 F9 89.4(6) . 19 ?
F10 P3 F9 89.3(4) 19 19 ?
F10 P3 F9 178.7(8) . 19 ?
F9 P3 F9 89.4(8) . 19 ?
F14 P4 F14 91.3(16) . 2_655 ?
F14 P4 F15 91.2(7) . 2_655 ?
F14 P4 F15 91.2(7) 2_655 2_655 ?
F14 P4 F15 91.2(7) . . ?
F14 P4 F15 91.2(7) 2_655 . ?
F15 P4 F15 177(2) 2_655 . ?
F14 P4 F13 178.4(15) . 2_655 ?
F14 P4 F13 90.3(5) 2_655 2_655 ?
F15 P4 F13 88.8(8) 2_655 2_655 ?
F15 P4 F13 88.8(8) . 2_655 ?
F14 P4 F13 90.3(5) . . ?
F14 P4 F13 178.4(15) 2_655 . ?
F15 P4 F13 88.8(8) 2_655 . ?
F15 P4 F13 88.8(8) . . ?
F13 P4 F13 88.1(16) 2_655 . ?
F17 P5 F17 180.0 . 29 ?
F17 P5 F17 99.2(18) . 18 ?
F17 P5 F17 80.8(18) 29 18 ?
F17 P5 F17 80.8(18) . 14 ?
F17 P5 F17 99.2(18) 29 14 ?
F17 P5 F17 180.0(15) 18 14 ?
F17 P5 F16 105.7(13) . . ?
F17 P5 F16 74.3(13) 29 . ?
F17 P5 F16 105.7(13) 18 . ?
F17 P5 F16 74.3(13) 14 . ?
F17 P5 F16 74.3(13) . 29 ?
F17 P5 F16 105.7(13) 29 29 ?
F17 P5 F16 74.3(13) 18 29 ?
F17 P5 F16 105.7(13) 14 29 ?
F16 P5 F16 180.0 . 29 ?
N1S C1S C2S 178(2) . . ?
N2S C3S C4S 180.0 . . ?

_refine_diff_density_max         0.992
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.151

