# 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).
# 
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# 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 
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data_kmtb
_database_code_depnum_ccdc_archive 'CCDC 978195'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_audit_creation_date             2013-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        KmTB
_chemical_formula_moiety         'C20 H26 N4 S2'
_chemical_formula_sum            'C20 H26 N4 S2'
_chemical_formula_weight         386.57
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.212(2)
_cell_length_b                   6.9974(6)
_cell_length_c                   26.698(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.585(2)
_cell_angle_gamma                90
_cell_volume                     4145.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8175
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0595 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.9161.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.129
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            64400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_min         0.918
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7044
_reflns_number_total             9135
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+3.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          
;
One butyl chain was observed to exhibit positional disorder. Carbon atoms were located
from a difference Fourier map for the two sites. The carbon atoms were refined with 
isotropic thermal parameters and site occupancies were summed to unity, yielding a 
0.57:0.43 ratio.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C2(H2A,H2B), C3(H3A,H3B), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C16(H16A,H16B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B),
  C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C27(H27), C29(H29), C30(H30), C33(H33), C35(H35), C37(H37),
  C39(H39)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
S1 S 0.38950(2) 0.16630(7) 0.67270(2) 0.02144(11) Uani 1 1 d . . . . .
S2 S 0.30837(2) 0.61627(6) 0.43872(2) 0.01836(11) Uani 1 1 d . . . . .
S3 S 0.11396(2) 0.07726(7) 0.31591(2) 0.02228(12) Uani 1 1 d . . . . .
S4 S 0.18149(2) 0.73009(7) 0.55712(2) 0.02003(11) Uani 1 1 d . . . . .
N5 N 0.13069(7) -0.3090(2) 0.30585(6) 0.0169(3) Uani 1 1 d . . . . .
N6 N 0.21306(6) -0.1543(2) 0.32419(5) 0.0145(3) Uani 1 1 d . . . . .
N7 N 0.16067(7) 0.5060(2) 0.47476(5) 0.0160(3) Uani 1 1 d . . . . .
N8 N 0.18340(6) 0.3410(2) 0.54183(5) 0.0149(3) Uani 1 1 d . . . . .
N9 N 0.33010(6) 0.2307(2) 0.44476(5) 0.0142(3) Uani 1 1 d . . . . .
N10 N 0.29076(7) -0.0672(2) 0.66347(5) 0.0168(3) Uani 1 1 d . . . . .
N11 N 0.34522(6) 0.3798(2) 0.51535(5) 0.0153(3) Uani 1 1 d . . . . .
N12 N 0.37272(7) -0.2186(2) 0.68521(5) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.14742(8) 0.6656(3) 0.44056(7) 0.0205(4) Uani 1 1 d . . . . .
H1AA H 0.1692 0.6466 0.4094 0.025 Uiso 0.571(5) 1 calc R U P A 1
H1AB H 0.1621 0.7859 0.4563 0.025 Uiso 0.571(5) 1 calc R U P A 1
H1BC H 0.1495 0.6195 0.4056 0.025 Uiso 0.429(5) 1 calc R U P A 2
H1BD H 0.1788 0.7647 0.4460 0.025 Uiso 0.429(5) 1 calc R U P A 2
C2 C 0.07956(15) 0.6827(6) 0.42750(14) 0.0227(9) Uiso 0.571(5) 1 d . . P A 1
H2A H 0.0733 0.7774 0.4002 0.027 Uiso 0.571(5) 1 calc R U P A 1
H2B H 0.0645 0.5579 0.4148 0.027 Uiso 0.571(5) 1 calc R U P A 1
C3 C 0.04275(18) 0.7423(6) 0.47148(16) 0.0365(12) Uiso 0.571(5) 1 d . . P A 1
H3A H 0.0584 0.8662 0.4844 0.044 Uiso 0.571(5) 1 calc R U P A 1
H3B H 0.0489 0.6468 0.4986 0.044 Uiso 0.571(5) 1 calc R U P A 1
C4 C -0.0246(2) 0.7624(8) 0.45955(19) 0.0391(12) Uiso 0.571(5) 1 d . . P A 1
H4A H -0.0323 0.8789 0.4399 0.059 Uiso 0.571(5) 1 calc R U P A 1
H4B H -0.0459 0.7700 0.4909 0.059 Uiso 0.571(5) 1 calc R U P A 1
H4C H -0.0391 0.6512 0.4402 0.059 Uiso 0.571(5) 1 calc R U P A 1
C2A C 0.0861(2) 0.7556(8) 0.4471(2) 0.0258(13) Uiso 0.429(5) 1 d . . P A 2
H2AA H 0.0848 0.8081 0.4814 0.031 Uiso 0.429(5) 1 calc R U P A 2
H2AB H 0.0808 0.8633 0.4232 0.031 Uiso 0.429(5) 1 calc R U P A 2
C3A C 0.0350(3) 0.6180(9) 0.4386(2) 0.0428(17) Uiso 0.429(5) 1 d . . P A 2
H3AA H 0.0362 0.5686 0.4039 0.051 Uiso 0.429(5) 1 calc R U P A 2
H3AB H 0.0418 0.5081 0.4615 0.051 Uiso 0.429(5) 1 calc R U P A 2
C4A C -0.0258(3) 0.6943(11) 0.4459(3) 0.0464(17) Uiso 0.429(5) 1 d . . P A 2
H4AA H -0.0265 0.7576 0.4786 0.070 Uiso 0.429(5) 1 calc R U P A 2
H4AB H -0.0550 0.5894 0.4445 0.070 Uiso 0.429(5) 1 calc R U P A 2
H4AC H -0.0363 0.7868 0.4193 0.070 Uiso 0.429(5) 1 calc R U P A 2
C13 C 0.27069(8) 0.0438(2) 0.38419(6) 0.0136(3) Uani 1 1 d . . . . .
H13 H 0.2527 -0.0209 0.4110 0.016 Uiso 1 1 calc R U . . .
C14 C 0.31291(7) 0.1878(2) 0.39375(6) 0.0130(3) Uani 1 1 d . . . . .
C15 C 0.32296(8) 0.2346(3) 0.30547(7) 0.0176(4) Uani 1 1 d . . . . .
H15 H 0.3406 0.2999 0.2786 0.021 Uiso 1 1 calc R U . . .
C16 C 0.34640(8) 0.5301(3) 0.55393(7) 0.0192(4) Uani 1 1 d . . . . .
H16A H 0.3430 0.4701 0.5873 0.023 Uiso 1 1 calc R U . . .
H16B H 0.3111 0.6147 0.5480 0.023 Uiso 1 1 calc R U . . .
C17 C 0.21668(9) 0.1616(3) 0.69076(7) 0.0200(4) Uani 1 1 d . . . . .
H17 H 0.2241 0.1193 0.7243 0.024 Uiso 1 1 calc R U . . .
C18 C 0.17707(8) -0.4423(3) 0.30947(7) 0.0178(4) Uani 1 1 d . . . . .
H18 H 0.1733 -0.5764 0.3048 0.021 Uiso 1 1 calc R U . . .
C19 C 0.35104(8) -0.0413(3) 0.67407(6) 0.0160(4) Uani 1 1 d . . . . .
C20 C 0.32661(9) -0.3525(3) 0.68170(7) 0.0201(4) Uani 1 1 d . . . . .
H20 H 0.3304 -0.4859 0.6877 0.024 Uiso 1 1 calc R U . . .
C21 C 0.35783(8) 0.1889(3) 0.52389(7) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.3711 0.1338 0.5550 0.022 Uiso 1 1 calc R U . . .
C22 C 0.33924(8) 0.2833(3) 0.35462(6) 0.0152(4) Uani 1 1 d . . . . .
H22 H 0.3681 0.3810 0.3615 0.018 Uiso 1 1 calc R U . . .
C23 C 0.17420(9) 0.3031(3) 0.67991(7) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.1526 0.3581 0.7062 0.026 Uiso 1 1 calc R U . . .
C24 C 0.22814(8) -0.3463(3) 0.32078(7) 0.0172(4) Uani 1 1 d . . . . .
H24 H 0.2673 -0.3996 0.3256 0.021 Uiso 1 1 calc R U . . .
C25 C 0.25548(8) -0.0031(2) 0.33476(6) 0.0135(4) Uani 1 1 d . . . . .
C26 C 0.15244(8) -0.1300(3) 0.31503(6) 0.0155(4) Uani 1 1 d . . . . .
C27 C 0.16241(9) 0.3152(3) 0.46076(7) 0.0203(4) Uani 1 1 d . . . . .
H27 H 0.1550 0.2662 0.4279 0.024 Uiso 1 1 calc R U . . .
C28 C 0.19539(8) 0.2847(3) 0.59285(6) 0.0145(4) Uani 1 1 d . . . . .
C29 C 0.27580(9) -0.2588(3) 0.66828(7) 0.0216(4) Uani 1 1 d . . . . .
H29 H 0.2368 -0.3132 0.6630 0.026 Uiso 1 1 calc R U . . .
C30 C 0.16309(8) 0.3645(3) 0.63115(7) 0.0181(4) Uani 1 1 d . . . . .
H30 H 0.1337 0.4602 0.6239 0.022 Uiso 1 1 calc R U . . .
C31 C 0.24799(8) 0.0831(2) 0.65214(7) 0.0158(4) Uani 1 1 d . . . . .
C32 C 0.32816(7) 0.4091(3) 0.46632(6) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.28095(8) 0.0907(3) 0.29537(7) 0.0165(4) Uani 1 1 d . . . . .
H33 H 0.2699 0.0572 0.2617 0.020 Uiso 1 1 calc R U . . .
C34 C 0.40360(8) 0.6500(3) 0.55428(7) 0.0208(4) Uani 1 1 d . . . . .
H34A H 0.4005 0.7530 0.5795 0.025 Uiso 1 1 calc R U . . .
H34B H 0.4065 0.7113 0.5211 0.025 Uiso 1 1 calc R U . . .
C35 C 0.23815(8) 0.1433(2) 0.60299(7) 0.0152(4) Uani 1 1 d . . . . .
H35 H 0.2602 0.0891 0.5768 0.018 Uiso 1 1 calc R U . . .
C36 C 0.43561(8) -0.2622(3) 0.69984(7) 0.0220(4) Uani 1 1 d . . . . .
H36A H 0.4599 -0.1439 0.6981 0.026 Uiso 1 1 calc R U . . .
H36B H 0.4515 -0.3550 0.6758 0.026 Uiso 1 1 calc R U . . .
C37 C 0.17638(8) 0.2127(3) 0.50204(7) 0.0190(4) Uani 1 1 d . . . . .
H37 H 0.1807 0.0778 0.5039 0.023 Uiso 1 1 calc R U . . .
C38 C 0.06747(8) -0.3561(3) 0.29356(7) 0.0216(4) Uani 1 1 d . . . . .
H38A H 0.0424 -0.2413 0.2985 0.026 Uiso 1 1 calc R U . . .
H38B H 0.0542 -0.4564 0.3168 0.026 Uiso 1 1 calc R U . . .
C39 C 0.34812(8) 0.0951(3) 0.48049(7) 0.0181(4) Uani 1 1 d . . . . .
H39 H 0.3527 -0.0382 0.4752 0.022 Uiso 1 1 calc R U . . .
C40 C 0.46107(9) 0.5370(3) 0.56605(7) 0.0253(4) Uani 1 1 d . . . . .
H40A H 0.4573 0.4687 0.5982 0.030 Uiso 1 1 calc R U . . .
H40B H 0.4660 0.4401 0.5395 0.030 Uiso 1 1 calc R U . . .
C41 C 0.17428(8) 0.5247(3) 0.52461(6) 0.0143(4) Uani 1 1 d . . . . .
C42 C 0.44268(9) -0.3446(3) 0.75270(7) 0.0219(4) Uani 1 1 d . . . . .
H42A H 0.4213 -0.4687 0.7534 0.026 Uiso 1 1 calc R U . . .
H42B H 0.4860 -0.3697 0.7605 0.026 Uiso 1 1 calc R U . . .
C43 C 0.41896(9) -0.2176(3) 0.79346(7) 0.0251(4) Uani 1 1 d . . . . .
H43A H 0.3752 -0.1969 0.7870 0.030 Uiso 1 1 calc R U . . .
H43B H 0.4392 -0.0916 0.7925 0.030 Uiso 1 1 calc R U . . .
C44 C 0.07512(10) -0.2853(3) 0.20013(8) 0.0331(5) Uani 1 1 d . . . . .
H44A H 0.1190 -0.2604 0.2037 0.040 Uiso 1 1 calc R U . . .
H44B H 0.0538 -0.1629 0.2051 0.040 Uiso 1 1 calc R U . . .
C46 C 0.42970(10) -0.3053(3) 0.84540(7) 0.0283(5) Uani 1 1 d . . . . .
H46A H 0.4103 -0.4310 0.8463 0.043 Uiso 1 1 calc R U . . .
H46B H 0.4126 -0.2218 0.8706 0.043 Uiso 1 1 calc R U . . .
H46C H 0.4731 -0.3196 0.8527 0.043 Uiso 1 1 calc R U . . .
C47 C 0.05757(9) -0.4264(3) 0.23980(8) 0.0279(5) Uani 1 1 d . . . . .
H47A H 0.0811 -0.5452 0.2358 0.034 Uiso 1 1 calc R U . . .
H47B H 0.0144 -0.4589 0.2340 0.034 Uiso 1 1 calc R U . . .
C48 C 0.05957(11) -0.3597(4) 0.14744(8) 0.0422(6) Uani 1 1 d . . . . .
H48A H 0.0711 -0.2645 0.1227 0.063 Uiso 1 1 calc R U . . .
H48B H 0.0161 -0.3835 0.1437 0.063 Uiso 1 1 calc R U . . .
H48C H 0.0815 -0.4790 0.1420 0.063 Uiso 1 1 calc R U . . .
C49 C 0.51688(10) 0.6633(4) 0.56962(9) 0.0412(6) Uani 1 1 d . . . . .
H49A H 0.5193 0.7380 0.5387 0.062 Uiso 1 1 calc R U . . .
H49B H 0.5529 0.5831 0.5741 0.062 Uiso 1 1 calc R U . . .
H49C H 0.5144 0.7500 0.5983 0.062 Uiso 1 1 calc R U . . .


_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
S1 C19 1.6864(19) . ?
S2 C32 1.6760(18) . ?
S3 C26 1.6843(19) . ?
S4 C41 1.6829(18) . ?
N5 C18 1.390(2) . ?
N5 C26 1.361(2) . ?
N5 C38 1.465(2) . ?
N6 C24 1.389(2) . ?
N6 C25 1.436(2) . ?
N6 C26 1.368(2) . ?
N7 C1 1.464(2) . ?
N7 C27 1.387(2) . ?
N7 C41 1.358(2) . ?
N8 C28 1.431(2) . ?
N8 C37 1.394(2) . ?
N8 C41 1.377(2) . ?
N9 C14 1.430(2) . ?
N9 C32 1.376(2) . ?
N9 C39 1.392(2) . ?
N10 C19 1.368(2) . ?
N10 C29 1.388(2) . ?
N10 C31 1.440(2) . ?
N11 C16 1.471(2) . ?
N11 C21 1.382(2) . ?
N11 C32 1.362(2) . ?
N12 C19 1.359(2) . ?
N12 C20 1.388(2) . ?
N12 C36 1.466(2) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C2 1.536(4) . ?
C1 C2A 1.517(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.519(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.498(8) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.474(9) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C25 1.387(2) . ?
C14 C22 1.391(2) . ?
C15 H15 0.9500 . ?
C15 C22 1.388(2) . ?
C15 C33 1.391(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C34 1.522(3) . ?
C17 H17 0.9500 . ?
C17 C23 1.389(3) . ?
C17 C31 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C24 1.341(3) . ?
C20 H20 0.9500 . ?
C20 C29 1.340(3) . ?
C21 H21 0.9500 . ?
C21 C39 1.341(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C30 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C33 1.382(2) . ?
C27 H27 0.9500 . ?
C27 C37 1.340(3) . ?
C28 C30 1.392(3) . ?
C28 C35 1.390(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C35 1.386(2) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C40 1.522(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C42 1.526(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C47 1.524(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C49 1.522(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C46 1.526(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C47 1.512(3) . ?
C44 C48 1.525(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 N5 C38 124.37(15) . . ?
C26 N5 C18 110.43(15) . . ?
C26 N5 C38 125.20(16) . . ?
C24 N6 C25 124.57(15) . . ?
C26 N6 C24 110.28(15) . . ?
C26 N6 C25 125.14(15) . . ?
C27 N7 C1 124.98(15) . . ?
C41 N7 C1 124.57(16) . . ?
C41 N7 C27 110.44(15) . . ?
C37 N8 C28 123.86(15) . . ?
C41 N8 C28 126.38(15) . . ?
C41 N8 C37 109.70(14) . . ?
C32 N9 C14 125.24(14) . . ?
C32 N9 C39 110.20(14) . . ?
C39 N9 C14 124.47(15) . . ?
C19 N10 C29 110.17(15) . . ?
C19 N10 C31 125.23(15) . . ?
C29 N10 C31 124.48(15) . . ?
C21 N11 C16 125.34(15) . . ?
C32 N11 C16 124.12(15) . . ?
C32 N11 C21 110.45(15) . . ?
C19 N12 C20 110.39(15) . . ?
C19 N12 C36 124.93(16) . . ?
C20 N12 C36 124.67(16) . . ?
N7 C1 H1AA 109.3 . . ?
N7 C1 H1AB 109.3 . . ?
N7 C1 H1BC 108.8 . . ?
N7 C1 H1BD 108.8 . . ?
N7 C1 C2 111.63(19) . . ?
N7 C1 C2A 113.7(2) . . ?
H1AA C1 H1AB 108.0 . . ?
H1BC C1 H1BD 107.7 . . ?
C2 C1 H1AA 109.3 . . ?
C2 C1 H1AB 109.3 . . ?
C2A C1 H1BC 108.8 . . ?
C2A C1 H1BD 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.7(3) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C2 C3 C4 115.0(4) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2A H2AA 108.9 . . ?
C1 C2A H2AB 108.9 . . ?
H2AA C2A H2AB 107.8 . . ?
C3A C2A C1 113.2(4) . . ?
C3A C2A H2AA 108.9 . . ?
C3A C2A H2AB 108.9 . . ?
C2A C3A H3AA 108.3 . . ?
C2A C3A H3AB 108.3 . . ?
H3AA C3A H3AB 107.4 . . ?
C4A C3A C2A 116.1(5) . . ?
C4A C3A H3AA 108.3 . . ?
C4A C3A H3AB 108.3 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C14 C13 H13 120.7 . . ?
C25 C13 H13 120.7 . . ?
C25 C13 C14 118.62(16) . . ?
C13 C14 N9 118.38(15) . . ?
C22 C14 N9 120.75(15) . . ?
C22 C14 C13 120.83(16) . . ?
C22 C15 H15 119.8 . . ?
C22 C15 C33 120.33(17) . . ?
C33 C15 H15 119.8 . . ?
N11 C16 H16A 109.0 . . ?
N11 C16 H16B 109.0 . . ?
N11 C16 C34 112.75(15) . . ?
H16A C16 H16B 107.8 . . ?
C34 C16 H16A 109.0 . . ?
C34 C16 H16B 109.0 . . ?
C23 C17 H17 120.4 . . ?
C31 C17 H17 120.4 . . ?
C31 C17 C23 119.17(17) . . ?
N5 C18 H18 126.4 . . ?
C24 C18 N5 107.23(16) . . ?
C24 C18 H18 126.4 . . ?
N10 C19 S1 126.99(14) . . ?
N12 C19 S1 128.03(14) . . ?
N12 C19 N10 104.97(15) . . ?
N12 C20 H20 126.4 . . ?
C29 C20 N12 107.30(16) . . ?
C29 C20 H20 126.4 . . ?
N11 C21 H21 126.1 . . ?
C39 C21 N11 107.88(16) . . ?
C39 C21 H21 126.1 . . ?
C14 C22 H22 120.3 . . ?
C15 C22 C14 119.46(16) . . ?
C15 C22 H22 120.3 . . ?
C17 C23 H23 119.7 . . ?
C30 C23 C17 120.57(18) . . ?
C30 C23 H23 119.7 . . ?
N6 C24 H24 126.4 . . ?
C18 C24 N6 107.18(16) . . ?
C18 C24 H24 126.4 . . ?
C13 C25 N6 119.40(16) . . ?
C33 C25 N6 119.18(15) . . ?
C33 C25 C13 121.41(16) . . ?
N5 C26 S3 128.24(14) . . ?
N5 C26 N6 104.88(15) . . ?
N6 C26 S3 126.88(14) . . ?
N7 C27 H27 126.2 . . ?
C37 C27 N7 107.56(16) . . ?
C37 C27 H27 126.2 . . ?
C30 C28 N8 120.58(16) . . ?
C35 C28 N8 118.54(16) . . ?
C35 C28 C30 120.83(16) . . ?
N10 C29 H29 126.4 . . ?
C20 C29 N10 107.17(17) . . ?
C20 C29 H29 126.4 . . ?
C23 C30 C28 119.41(17) . . ?
C23 C30 H30 120.3 . . ?
C28 C30 H30 120.3 . . ?
C17 C31 N10 118.85(16) . . ?
C17 C31 C35 121.45(17) . . ?
C35 C31 N10 119.68(16) . . ?
N9 C32 S2 127.83(13) . . ?
N11 C32 S2 127.50(14) . . ?
N11 C32 N9 104.67(15) . . ?
C15 C33 H33 120.3 . . ?
C25 C33 C15 119.35(16) . . ?
C25 C33 H33 120.3 . . ?
C16 C34 H34A 108.8 . . ?
C16 C34 H34B 108.8 . . ?
C16 C34 C40 114.01(16) . . ?
H34A C34 H34B 107.6 . . ?
C40 C34 H34A 108.8 . . ?
C40 C34 H34B 108.8 . . ?
C28 C35 H35 120.7 . . ?
C31 C35 C28 118.57(17) . . ?
C31 C35 H35 120.7 . . ?
N12 C36 H36A 109.1 . . ?
N12 C36 H36B 109.1 . . ?
N12 C36 C42 112.47(15) . . ?
H36A C36 H36B 107.8 . . ?
C42 C36 H36A 109.1 . . ?
C42 C36 H36B 109.1 . . ?
N8 C37 H37 126.4 . . ?
C27 C37 N8 107.21(16) . . ?
C27 C37 H37 126.4 . . ?
N5 C38 H38A 109.1 . . ?
N5 C38 H38B 109.1 . . ?
N5 C38 C47 112.31(16) . . ?
H38A C38 H38B 107.9 . . ?
C47 C38 H38A 109.1 . . ?
C47 C38 H38B 109.1 . . ?
N9 C39 H39 126.6 . . ?
C21 C39 N9 106.79(16) . . ?
C21 C39 H39 126.6 . . ?
C34 C40 H40A 109.1 . . ?
C34 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C49 C40 C34 112.61(19) . . ?
C49 C40 H40A 109.1 . . ?
C49 C40 H40B 109.1 . . ?
N7 C41 S4 126.85(14) . . ?
N7 C41 N8 105.08(15) . . ?
N8 C41 S4 128.01(13) . . ?
C36 C42 H42A 108.6 . . ?
C36 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C36 114.65(16) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C42 C43 C46 111.77(17) . . ?
H43A C43 H43B 107.9 . . ?
C46 C43 H43A 109.3 . . ?
C46 C43 H43B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C47 C44 H44A 109.3 . . ?
C47 C44 H44B 109.3 . . ?
C47 C44 C48 111.61(19) . . ?
C48 C44 H44A 109.3 . . ?
C48 C44 H44B 109.3 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C47 H47A 108.6 . . ?
C38 C47 H47B 108.6 . . ?
C44 C47 C38 114.73(17) . . ?
C44 C47 H47A 108.6 . . ?
C44 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
N5 C18 C24 N6 0.1(2) . . . . ?
N5 C38 C47 C44 -59.7(2) . . . . ?
N6 C25 C33 C15 -178.71(16) . . . . ?
N7 C1 C2 C3 67.9(4) . . . . ?
N7 C1 C2A C3A -59.7(5) . . . . ?
N7 C27 C37 N8 -0.1(2) . . . . ?
N8 C28 C30 C23 177.93(16) . . . . ?
N8 C28 C35 C31 -177.38(15) . . . . ?
N9 C14 C22 C15 178.09(16) . . . . ?
N10 C31 C35 C28 178.15(15) . . . . ?
N11 C16 C34 C40 -62.0(2) . . . . ?
N11 C21 C39 N9 0.8(2) . . . . ?
N12 C20 C29 N10 0.1(2) . . . . ?
N12 C36 C42 C43 -57.8(2) . . . . ?
C1 N7 C27 C37 179.52(17) . . . . ?
C1 N7 C41 S4 -2.5(3) . . . . ?
C1 N7 C41 N8 -179.91(15) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C1 C2A C3A C4A 178.1(5) . . . . ?
C2 C1 C2A C3A 32.2(5) . . . . ?
C2A C1 C2 C3 -32.2(5) . . . . ?
C13 C14 C22 C15 0.3(3) . . . . ?
C13 C25 C33 C15 0.3(3) . . . . ?
C14 N9 C32 S2 -2.5(3) . . . . ?
C14 N9 C32 N11 176.77(15) . . . . ?
C14 N9 C39 C21 -177.29(16) . . . . ?
C14 C13 C25 N6 178.56(15) . . . . ?
C14 C13 C25 C33 -0.5(3) . . . . ?
C16 N11 C21 C39 175.88(16) . . . . ?
C16 N11 C32 S2 3.0(3) . . . . ?
C16 N11 C32 N9 -176.28(15) . . . . ?
C16 C34 C40 C49 -176.08(17) . . . . ?
C17 C23 C30 C28 -0.7(3) . . . . ?
C17 C31 C35 C28 -0.5(3) . . . . ?
C18 N5 C26 S3 -178.99(14) . . . . ?
C18 N5 C26 N6 0.24(19) . . . . ?
C18 N5 C38 C47 -67.7(2) . . . . ?
C19 N10 C29 C20 -0.2(2) . . . . ?
C19 N10 C31 C17 -92.8(2) . . . . ?
C19 N10 C31 C35 88.5(2) . . . . ?
C19 N12 C20 C29 0.0(2) . . . . ?
C19 N12 C36 C42 117.47(19) . . . . ?
C20 N12 C19 S1 -179.42(14) . . . . ?
C20 N12 C19 N10 -0.12(19) . . . . ?
C20 N12 C36 C42 -61.3(2) . . . . ?
C21 N11 C16 C34 101.1(2) . . . . ?
C21 N11 C32 S2 179.73(14) . . . . ?
C21 N11 C32 N9 0.45(19) . . . . ?
C22 C15 C33 C25 0.1(3) . . . . ?
C23 C17 C31 N10 -178.30(16) . . . . ?
C23 C17 C31 C35 0.4(3) . . . . ?
C24 N6 C25 C13 -87.1(2) . . . . ?
C24 N6 C25 C33 91.9(2) . . . . ?
C24 N6 C26 S3 179.09(14) . . . . ?
C24 N6 C26 N5 -0.16(19) . . . . ?
C25 N6 C24 C18 -178.72(16) . . . . ?
C25 N6 C26 S3 -2.2(3) . . . . ?
C25 N6 C26 N5 178.57(15) . . . . ?
C25 C13 C14 N9 -177.71(15) . . . . ?
C25 C13 C14 C22 0.2(3) . . . . ?
C26 N5 C18 C24 -0.2(2) . . . . ?
C26 N5 C38 C47 112.0(2) . . . . ?
C26 N6 C24 C18 0.0(2) . . . . ?
C26 N6 C25 C13 94.3(2) . . . . ?
C26 N6 C25 C33 -86.6(2) . . . . ?
C27 N7 C1 C2 78.0(3) . . . . ?
C27 N7 C1 C2A 108.3(3) . . . . ?
C27 N7 C41 S4 176.18(14) . . . . ?
C27 N7 C41 N8 -1.2(2) . . . . ?
C28 N8 C37 C27 176.55(16) . . . . ?
C28 N8 C41 S4 6.7(3) . . . . ?
C28 N8 C41 N7 -176.00(15) . . . . ?
C29 N10 C19 S1 179.49(14) . . . . ?
C29 N10 C19 N12 0.19(19) . . . . ?
C29 N10 C31 C17 82.9(2) . . . . ?
C29 N10 C31 C35 -95.8(2) . . . . ?
C30 C28 C35 C31 0.0(3) . . . . ?
C31 N10 C19 S1 -4.3(3) . . . . ?
C31 N10 C19 N12 176.43(15) . . . . ?
C31 N10 C29 C20 -176.46(16) . . . . ?
C31 C17 C23 C30 0.2(3) . . . . ?
C32 N9 C14 C13 -126.29(18) . . . . ?
C32 N9 C14 C22 55.8(2) . . . . ?
C32 N9 C39 C21 -0.5(2) . . . . ?
C32 N11 C16 C34 -82.6(2) . . . . ?
C32 N11 C21 C39 -0.8(2) . . . . ?
C33 C15 C22 C14 -0.4(3) . . . . ?
C35 C28 C30 C23 0.6(3) . . . . ?
C36 N12 C19 S1 1.7(3) . . . . ?
C36 N12 C19 N10 -179.02(15) . . . . ?
C36 N12 C20 C29 178.91(16) . . . . ?
C36 C42 C43 C46 -177.79(17) . . . . ?
C37 N8 C28 C30 -133.35(18) . . . . ?
C37 N8 C28 C35 44.1(2) . . . . ?
C37 N8 C41 S4 -176.19(14) . . . . ?
C37 N8 C41 N7 1.15(19) . . . . ?
C38 N5 C18 C24 179.43(16) . . . . ?
C38 N5 C26 S3 1.3(3) . . . . ?
C38 N5 C26 N6 -179.42(15) . . . . ?
C39 N9 C14 C13 50.0(2) . . . . ?
C39 N9 C14 C22 -127.91(19) . . . . ?
C39 N9 C32 S2 -179.23(14) . . . . ?
C39 N9 C32 N11 0.05(19) . . . . ?
C41 N7 C1 C2 -103.5(3) . . . . ?
C41 N7 C1 C2A -73.1(3) . . . . ?
C41 N7 C27 C37 0.8(2) . . . . ?
C41 N8 C28 C30 43.4(3) . . . . ?
C41 N8 C28 C35 -139.17(18) . . . . ?
C41 N8 C37 C27 -0.7(2) . . . . ?
C48 C44 C47 C38 -175.74(19) . . . . ?

_vrf_PLAT201_kmtb                
; 
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 3 Why ? 
RESPONSE: These atoms are part of the disordered butyl chain. See _refine_special_details for handling of model. 
;

####################################################################### 
# 
# 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_get1146
_database_code_depnum_ccdc_archive 'CCDC 978196'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_audit_creation_date             2015-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 Cl N4 Pd S2, C0.5 H Cl'
_chemical_formula_sum            'C20.50 H26 Cl2 N4 Pd S2'
_chemical_formula_weight         569.87
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   31.218(4)
_cell_length_b                   9.2969(11)
_cell_length_c                   18.482(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.004(3)
_cell_angle_gamma                90
_cell_volume                     4645.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    120.04
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0440 before and 0.0410 after correction.
The Ratio of minimum to maximum transmission is 0.8407.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.288
_diffrn_reflns_theta_min         1.506
_diffrn_ambient_temperature      120.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4542
_reflns_number_total             5207
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+10.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H28A(0.5) H28B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B), C22(H22A,H22B), C26(H26A,H26B), C29(H29A,
 H29B), C30(H30A,H30B), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C18(H18), C20(H20), C23(H23), C25(H25), C27(H27)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.13276(2) 0.62647(2) 0.02846(2) 0.00960(5) Uani 1 1 d . . . . .
Cl4 Cl 0.09918(2) 0.57651(6) -0.11786(3) 0.01899(11) Uani 1 1 d . . . . .
S2 S 0.20618(2) 0.50917(5) 0.05823(3) 0.01369(10) Uani 1 1 d . . . . .
S3 S 0.06092(2) 0.74533(6) -0.00470(3) 0.01342(10) Uani 1 1 d . . . . .
N6 N 0.24142(6) 0.73701(18) 0.16614(10) 0.0119(3) Uani 1 1 d . . . . .
N7 N 0.00252(6) 0.65468(18) 0.05597(10) 0.0124(3) Uani 1 1 d . . . . .
N8 N 0.28379(6) 0.69560(19) 0.10459(10) 0.0137(3) Uani 1 1 d . . . . .
N10 N 0.08095(6) 0.63864(18) 0.14873(10) 0.0115(3) Uani 1 1 d . . . . .
C9 C 0.04854(7) 0.6799(2) 0.06890(12) 0.0112(4) Uani 1 1 d . . . . .
C11 C 0.16002(7) 0.6719(2) 0.14955(12) 0.0107(4) Uani 1 1 d . . . . .
C12 C 0.23212(7) 0.7341(2) 0.28663(12) 0.0149(4) Uani 1 1 d . . . . .
H12 H 0.2662 0.7584 0.3182 0.018 Uiso 1 1 calc R . . . .
C13 C -0.04312(7) 0.6680(2) -0.02522(12) 0.0139(4) Uani 1 1 d . . . . .
H13A H -0.0687 0.6056 -0.0248 0.017 Uiso 1 1 calc R . . . .
H13B H -0.0366 0.6313 -0.0691 0.017 Uiso 1 1 calc R . . . .
C14 C 0.13327(7) 0.6636(2) 0.19219(12) 0.0111(4) Uani 1 1 d . . . . .
C15 C 0.30380(7) 0.8170(2) 0.15378(13) 0.0161(4) Uani 1 1 d . . . . .
H15 H 0.3310 0.8717 0.1595 0.019 Uiso 1 1 calc R . . . .
C16 C 0.24521(7) 0.6478(2) 0.11151(12) 0.0121(4) Uani 1 1 d . . . . .
C17 C 0.33867(9) 0.3383(3) 0.01483(15) 0.0264(5) Uani 1 1 d . . . . .
H17A H 0.3094 0.3831 -0.0316 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.3284 0.2738 0.0454 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.3564 0.2831 -0.0071 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.00582(8) 0.5962(2) 0.12759(13) 0.0159(4) Uani 1 1 d . . . . .
H18 H -0.0211 0.5685 0.1347 0.019 Uiso 1 1 calc R . . . .
C19 C 0.20972(7) 0.7139(2) 0.20087(12) 0.0113(4) Uani 1 1 d . . . . .
C20 C 0.05391(7) 0.5859(2) 0.18504(13) 0.0147(4) Uani 1 1 d . . . . .
H20 H 0.0672 0.5495 0.2402 0.018 Uiso 1 1 calc R . . . .
C21 C -0.11122(8) 0.8126(2) -0.13389(13) 0.0192(4) Uani 1 1 d . . . . .
H21A H -0.1030 0.7778 -0.1761 0.023 Uiso 1 1 calc R . . . .
H21B H -0.1340 0.7420 -0.1310 0.023 Uiso 1 1 calc R . . . .
C22 C 0.30483(7) 0.6227(2) 0.05884(12) 0.0154(4) Uani 1 1 d . . . . .
H22A H 0.3142 0.6950 0.0299 0.018 Uiso 1 1 calc R . . . .
H22B H 0.2797 0.5581 0.0161 0.018 Uiso 1 1 calc R . . . .
C23 C 0.27759(7) 0.8430(2) 0.19184(13) 0.0156(4) Uani 1 1 d . . . . .
H23 H 0.2828 0.9196 0.2294 0.019 Uiso 1 1 calc R . . . .
C24 C -0.13770(9) 0.9564(3) -0.16266(14) 0.0263(5) Uani 1 1 d . . . . .
H24A H -0.1685 0.9437 -0.2159 0.039 Uiso 1 1 calc GR . . . .
H24B H -0.1164 1.0252 -0.1700 0.039 Uiso 1 1 calc GR . . . .
H24C H -0.1453 0.9931 -0.1206 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.20449(7) 0.7185(2) 0.32577(13) 0.0164(4) Uani 1 1 d . . . . .
H25 H 0.2195 0.7303 0.3845 0.020 Uiso 1 1 calc R . . . .
C26 C 0.35016(8) 0.5356(2) 0.11845(13) 0.0176(4) Uani 1 1 d . . . . .
H26A H 0.3408 0.4660 0.1488 0.021 Uiso 1 1 calc R . . . .
H26B H 0.3755 0.6011 0.1601 0.021 Uiso 1 1 calc R . . . .
C27 C 0.15482(7) 0.6855(2) 0.27834(12) 0.0140(4) Uani 1 1 d . . . . .
H27 H 0.1352 0.6775 0.3043 0.017 Uiso 1 1 calc R . . . .
C29 C -0.06377(7) 0.8189(2) -0.04877(13) 0.0157(4) Uani 1 1 d . . . . .
H29A H -0.0393 0.8828 -0.0517 0.019 Uiso 1 1 calc R . . . .
H29B H -0.0710 0.8576 -0.0062 0.019 Uiso 1 1 calc R . . . .
C30 C 0.37233(8) 0.4540(2) 0.07327(15) 0.0218(5) Uani 1 1 d . . . . .
H30A H 0.3801 0.5234 0.0408 0.026 Uiso 1 1 calc R . . . .
H30B H 0.4038 0.4091 0.1153 0.026 Uiso 1 1 calc R . . . .
Cl1 Cl 0.02122(3) 0.01542(11) 0.19580(5) 0.0563(2) Uani 1 1 d . . . . .
C28 C 0.0000 0.1239(5) 0.2500 0.0524(12) Uani 1 2 d S T P . .
H28A H 0.0272 0.1864 0.2901 0.063 Uiso 0.5 1 calc R . . . .
H28B H -0.0272 0.1864 0.2099 0.063 Uiso 0.5 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl4 2.4068(6) . ?
Pd1 S2 2.3419(6) . ?
Pd1 S3 2.2918(6) . ?
Pd1 C11 2.0017(19) . ?
S2 C16 1.707(2) . ?
S3 C9 1.702(2) . ?
N6 C16 1.357(3) . ?
N6 C19 1.439(2) . ?
N6 C23 1.391(2) . ?
N7 C9 1.354(2) . ?
N7 C13 1.469(2) . ?
N7 C18 1.386(3) . ?
N8 C15 1.387(3) . ?
N8 C16 1.349(2) . ?
N8 C22 1.470(3) . ?
N10 C9 1.362(2) . ?
N10 C14 1.433(2) . ?
N10 C20 1.403(2) . ?
C11 C14 1.408(3) . ?
C11 C19 1.410(3) . ?
C12 C19 1.388(3) . ?
C12 C25 1.383(3) . ?
C13 C29 1.514(3) . ?
C14 C27 1.399(3) . ?
C15 C23 1.341(3) . ?
C17 C30 1.514(3) . ?
C18 C20 1.340(3) . ?
C21 C24 1.521(3) . ?
C21 C29 1.531(3) . ?
C22 C26 1.521(3) . ?
C25 C27 1.381(3) . ?
C26 C30 1.526(3) . ?
Cl1 C28 1.767(3) . ?
C28 Cl1 1.767(3) 2 ?

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
S2 Pd1 Cl4 89.956(19) . . ?
S3 Pd1 Cl4 88.539(18) . . ?
S3 Pd1 S2 177.912(19) . . ?
C11 Pd1 Cl4 178.84(6) . . ?
C11 Pd1 S2 90.96(6) . . ?
C11 Pd1 S3 90.53(6) . . ?
C16 S2 Pd1 96.68(7) . . ?
C9 S3 Pd1 101.36(7) . . ?
C16 N6 C19 125.16(16) . . ?
C16 N6 C23 109.22(16) . . ?
C23 N6 C19 125.09(17) . . ?
C9 N7 C13 124.56(16) . . ?
C9 N7 C18 109.49(16) . . ?
C18 N7 C13 125.41(16) . . ?
C15 N8 C22 124.62(17) . . ?
C16 N8 C15 109.70(17) . . ?
C16 N8 C22 125.42(17) . . ?
C9 N10 C14 125.63(16) . . ?
C9 N10 C20 108.52(16) . . ?
C20 N10 C14 125.31(16) . . ?
N7 C9 S3 124.47(15) . . ?
N7 C9 N10 106.89(16) . . ?
N10 C9 S3 128.61(15) . . ?
C14 C11 Pd1 125.07(14) . . ?
C14 C11 C19 113.57(17) . . ?
C19 C11 Pd1 121.35(14) . . ?
C25 C12 C19 119.56(18) . . ?
N7 C13 C29 115.34(16) . . ?
C11 C14 N10 121.59(17) . . ?
C27 C14 N10 115.21(17) . . ?
C27 C14 C11 123.14(18) . . ?
C23 C15 N8 107.31(18) . . ?
N6 C16 S2 126.02(15) . . ?
N8 C16 S2 127.42(15) . . ?
N8 C16 N6 106.47(17) . . ?
C20 C18 N7 107.68(17) . . ?
C11 C19 N6 120.79(17) . . ?
C12 C19 N6 115.02(17) . . ?
C12 C19 C11 124.19(18) . . ?
C18 C20 N10 107.42(18) . . ?
C24 C21 C29 113.79(19) . . ?
N8 C22 C26 110.51(16) . . ?
C15 C23 N6 107.29(18) . . ?
C27 C25 C12 119.16(18) . . ?
C22 C26 C30 112.36(18) . . ?
C25 C27 C14 120.19(18) . . ?
C13 C29 C21 108.33(17) . . ?
C17 C30 C26 113.61(18) . . ?
Cl1 C28 Cl1 110.4(3) 2 . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_chemical_properties_physical    'Air-sensitive, Hygroscopic, Oxygen-sensitive'
