# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ams195
_database_code_depnum_ccdc_archive 'CCDC 1584125'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 N5 O3 Pd Se, F6 P, C2 H6 O S'
_chemical_formula_sum            'C26 H28 F6 N5 O4 P Pd S Se'
_chemical_formula_weight         836.92
_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'
F F 0.0171 0.0103 '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'
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'
Se Se -0.0929 2.2259 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1126(5)
_cell_length_b                   11.5124(7)
_cell_length_c                   13.5558(7)
_cell_angle_alpha                75.080(5)
_cell_angle_beta                 87.191(4)
_cell_angle_gamma                78.718(5)
_cell_volume                     1495.50(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8083
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5198
_cell_measurement_theta_min      3.0073
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.1285
_exptl_crystal_size_min          0.0262
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.590
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.1350   77.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.1350  -37.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  179.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -90.00    8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  -77.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -67.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  114.0000  -24.0000 32
;
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0201220402
_diffrn_orient_matrix_UB_12      0.0526379908
_diffrn_orient_matrix_UB_13      0.0188037826
_diffrn_orient_matrix_UB_21      -0.0040584333
_diffrn_orient_matrix_UB_22      -0.0379431097
_diffrn_orient_matrix_UB_23      0.0499151618
_diffrn_orient_matrix_UB_31      0.0684691377
_diffrn_orient_matrix_UB_32      0.0003847655
_diffrn_orient_matrix_UB_33      0.0087518078
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5679
_reflns_number_total             6959
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      0.967
_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)+(0.0310P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0579
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C14(H14), C3(H3), C15(H15), C4(H4), C20(H20), C24(H24),
 C21(H21), C6(H6), C7(H7), C23(H23)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C0AA(H0AA,H0AB,H0AC), C(HA,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.86318(2) 0.11661(2) 0.49292(2) 0.01402(5) Uani 1 1 d . . . . .
Se1 Se 0.84182(2) 0.11588(2) 0.66614(2) 0.01801(6) Uani 1 1 d . . . . .
P1 P 0.88718(7) 0.72063(6) 0.17416(5) 0.02495(14) Uani 1 1 d . . . . .
O1 O 0.74644(15) -0.00659(13) 0.50341(11) 0.0191(3) Uani 1 1 d . . . . .
N4 N 0.98389(17) 0.24328(16) 0.46336(13) 0.0163(4) Uani 1 1 d . . . . .
F1 F 0.82164(16) 0.79865(14) 0.25263(11) 0.0428(4) Uani 1 1 d . . . . .
F5 F 1.02491(15) 0.68153(15) 0.23670(12) 0.0413(4) Uani 1 1 d . . . . .
F3 F 0.95371(17) 0.64442(13) 0.09470(11) 0.0402(4) Uani 1 1 d . . . . .
F4 F 0.93702(18) 0.83908(14) 0.10505(12) 0.0485(4) Uani 1 1 d . . . . .
F6 F 0.74958(18) 0.75924(16) 0.11131(13) 0.0560(5) Uani 1 1 d . . . . .
F2 F 0.83753(17) 0.60262(14) 0.24222(12) 0.0473(4) Uani 1 1 d . . . . .
N1 N 0.70340(18) -0.01475(16) 0.82125(13) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.67114(17) -0.06327(16) 0.67395(13) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.6816(2) -0.06367(18) 0.57706(16) 0.0146(4) Uani 1 1 d . . . . .
C13 C 1.0307(2) 0.2950(2) 0.52782(17) 0.0199(5) Uani 1 1 d . . . . .
H13 H 1.006005 0.273355 0.597741 0.024 Uiso 1 1 calc R . . . .
N5 N 0.88730(17) 0.13589(15) 0.33721(13) 0.0148(4) Uani 1 1 d . . . . .
C8 C 0.7297(2) 0.00254(19) 0.72219(16) 0.0159(4) Uani 1 1 d . . . . .
C19 C 0.8400(2) 0.0796(2) 0.27726(16) 0.0195(5) Uani 1 1 d . . . . .
H19 H 0.781110 0.024581 0.305367 0.023 Uiso 1 1 calc R . . . .
C14 C 1.1152(2) 0.38014(19) 0.49622(17) 0.0203(5) Uani 1 1 d . . . . .
H14 H 1.146548 0.415707 0.544348 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6022(2) -0.14750(18) 0.54709(16) 0.0155(4) Uani 1 1 d . . . . .
C9 C 0.7570(2) 0.0516(2) 0.88533(16) 0.0225(5) Uani 1 1 d . . . . .
H9A H 0.849013 0.062626 0.861879 0.027 Uiso 1 1 calc R . . . .
H9B H 0.763774 0.001272 0.956774 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6119(2) -0.1633(2) 0.44868(16) 0.0199(5) Uani 1 1 d . . . . .
H3 H 0.667194 -0.119505 0.400167 0.024 Uiso 1 1 calc R . . . .
C15 C 1.1527(2) 0.41234(19) 0.39638(17) 0.0203(5) Uani 1 1 d . . . . .
H15 H 1.209782 0.470562 0.374418 0.024 Uiso 1 1 calc R . . . .
C18 C 0.9706(2) 0.21632(19) 0.29569(16) 0.0149(4) Uani 1 1 d . . . . .
C4 C 0.5423(2) -0.2418(2) 0.42005(17) 0.0212(5) Uani 1 1 d . . . . .
H4 H 0.550152 -0.253870 0.353104 0.025 Uiso 1 1 calc R . . . .
C17 C 1.0215(2) 0.27401(19) 0.36347(16) 0.0153(4) Uani 1 1 d . . . . .
C11 C 0.6113(2) -0.0980(2) 0.87124(17) 0.0209(5) Uani 1 1 d . . . . .
H11A H 0.630547 -0.125107 0.945416 0.025 Uiso 1 1 calc R . . . .
H11B H 0.629277 -0.171498 0.843969 0.025 Uiso 1 1 calc R . . . .
C22 C 1.0076(2) 0.24073(19) 0.19280(16) 0.0182(5) Uani 1 1 d . . . . .
C16 C 1.1057(2) 0.35807(19) 0.32615(17) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.4611(2) -0.30191(19) 0.49223(17) 0.0183(5) Uani 1 1 d . . . . .
C12 C 0.4640(2) -0.0386(2) 0.8550(2) 0.0316(6) Uani 1 1 d . . . . .
H12A H 0.444673 -0.009755 0.781651 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.443986 0.030851 0.886079 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.407808 -0.098598 0.886732 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.8736(2) 0.0980(2) 0.17377(17) 0.0212(5) Uani 1 1 d . . . . .
H20 H 0.838826 0.054747 0.133178 0.025 Uiso 1 1 calc R . . . .
C24 C 1.1406(2) 0.3830(2) 0.22004(17) 0.0224(5) Uani 1 1 d . . . . .
H24 H 1.197067 0.440782 0.193699 0.027 Uiso 1 1 calc R . . . .
C21 C 0.9560(2) 0.1777(2) 0.13126(16) 0.0202(5) Uani 1 1 d . . . . .
H21 H 0.978586 0.190967 0.060905 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4476(2) -0.2874(2) 0.58998(17) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.389729 -0.329389 0.637423 0.025 Uiso 1 1 calc R . . . .
C7 C 0.5199(2) -0.2105(2) 0.61786(17) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.513398 -0.200637 0.685489 0.024 Uiso 1 1 calc R . . . .
C10 C 0.6701(3) 0.1763(2) 0.88235(19) 0.0317(6) Uani 1 1 d . . . . .
H10A H 0.662457 0.226472 0.811778 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.711713 0.216872 0.924494 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.580105 0.165741 0.908867 0.048 Uiso 1 1 calc GR . . . .
O3 O 0.40554(18) -0.40588(16) 0.37925(14) 0.0346(4) Uani 1 1 d . . . . .
O2 O 0.30145(18) -0.42613(16) 0.52402(14) 0.0362(5) Uani 1 1 d . . . . .
N3 N 0.38357(19) -0.38429(16) 0.46296(16) 0.0237(4) Uani 1 1 d . . . . .
C23 C 1.0949(2) 0.3262(2) 0.15646(17) 0.0232(5) Uani 1 1 d . . . . .
H23 H 1.121158 0.343469 0.086758 0.028 Uiso 1 1 calc R . . . .
S1 S 0.63926(6) 0.39702(6) 0.14074(5) 0.02733(14) Uani 1 1 d . . . . .
C0AA C 0.5411(3) 0.5345(2) 0.1635(2) 0.0361(6) Uani 1 1 d . . . . .
H0AA H 0.495562 0.584655 0.100227 0.054 Uiso 1 1 calc GR . . . .
H0AB H 0.600294 0.580370 0.186437 0.054 Uiso 1 1 calc GR . . . .
H0AC H 0.473713 0.513879 0.216202 0.054 Uiso 1 1 calc GR . . . .
C C 0.7355(3) 0.4692(2) 0.03696(19) 0.0313(6) Uani 1 1 d . . . . .
HA H 0.795463 0.512542 0.062205 0.047 Uiso 1 1 calc GR . . . .
HB H 0.674310 0.527752 -0.014535 0.047 Uiso 1 1 calc GR . . . .
HC H 0.789309 0.407043 0.006314 0.047 Uiso 1 1 calc GR . . . .
O O 0.54454(19) 0.33847(16) 0.09739(15) 0.0391(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Se1 2.3455(3) . ?
Pd1 O1 1.9901(13) . ?
Pd1 N4 2.0309(17) . ?
Pd1 N5 2.0720(17) . ?
Se1 C8 1.884(2) . ?
P1 F1 1.6023(15) . ?
P1 F5 1.5922(15) . ?
P1 F3 1.6024(15) . ?
P1 F4 1.5987(16) . ?
P1 F6 1.5935(16) . ?
P1 F2 1.5890(16) . ?
O1 C1 1.275(2) . ?
N4 C13 1.327(3) . ?
N4 C17 1.363(3) . ?
N1 C8 1.327(3) . ?
N1 C9 1.477(2) . ?
N1 C11 1.482(3) . ?
N2 C1 1.314(3) . ?
N2 C8 1.350(2) . ?
C1 C2 1.509(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(3) . ?
N5 C19 1.319(2) . ?
N5 C18 1.369(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.392(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.411(3) . ?
C18 C17 1.430(3) . ?
C18 C22 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C17 C16 1.395(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(3) . ?
C22 C21 1.413(3) . ?
C22 C23 1.427(3) . ?
C16 C24 1.433(3) . ?
C5 C6 1.374(3) . ?
C5 N3 1.479(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.360(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.353(3) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O3 N3 1.224(3) . ?
O2 N3 1.221(3) . ?
C23 H23 0.9500 . ?
S1 C0AA 1.786(3) . ?
S1 C 1.788(2) . ?
S1 O 1.4929(17) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C HA 0.9800 . ?
C HB 0.9800 . ?
C HC 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
O1 Pd1 Se1 94.09(4) . . ?
O1 Pd1 N4 172.86(6) . . ?
O1 Pd1 N5 91.66(6) . . ?
N4 Pd1 Se1 93.04(5) . . ?
N4 Pd1 N5 81.21(7) . . ?
N5 Pd1 Se1 173.79(5) . . ?
C8 Se1 Pd1 105.33(6) . . ?
F1 P1 F3 179.10(10) . . ?
F5 P1 F1 90.11(8) . . ?
F5 P1 F3 89.81(9) . . ?
F5 P1 F4 90.36(9) . . ?
F5 P1 F6 179.72(10) . . ?
F4 P1 F1 89.57(8) . . ?
F4 P1 F3 89.54(8) . . ?
F6 P1 F1 90.16(9) . . ?
F6 P1 F3 89.92(9) . . ?
F6 P1 F4 89.73(10) . . ?
F2 P1 F1 90.75(9) . . ?
F2 P1 F5 89.84(9) . . ?
F2 P1 F3 90.15(9) . . ?
F2 P1 F4 179.63(9) . . ?
F2 P1 F6 90.08(10) . . ?
C1 O1 Pd1 133.02(13) . . ?
C13 N4 Pd1 128.65(15) . . ?
C13 N4 C17 118.34(18) . . ?
C17 N4 Pd1 112.99(13) . . ?
C8 N1 C9 122.50(18) . . ?
C8 N1 C11 120.50(17) . . ?
C9 N1 C11 116.91(17) . . ?
C1 N2 C8 127.39(18) . . ?
O1 C1 N2 132.06(18) . . ?
O1 C1 C2 113.81(18) . . ?
N2 C1 C2 114.13(18) . . ?
N4 C13 H13 118.9 . . ?
N4 C13 C14 122.1(2) . . ?
C14 C13 H13 118.9 . . ?
C19 N5 Pd1 129.78(14) . . ?
C19 N5 C18 118.40(18) . . ?
C18 N5 Pd1 111.74(12) . . ?
N1 C8 Se1 116.60(14) . . ?
N1 C8 N2 115.31(18) . . ?
N2 C8 Se1 128.09(16) . . ?
N5 C19 H19 118.8 . . ?
N5 C19 C20 122.35(19) . . ?
C20 C19 H19 118.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.11(19) . . ?
C15 C14 H14 119.9 . . ?
C3 C2 C1 120.05(19) . . ?
C3 C2 C7 119.48(18) . . ?
C7 C2 C1 120.47(19) . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
N1 C9 C10 113.07(18) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.12(19) . . ?
C16 C15 H15 120.4 . . ?
N5 C18 C17 116.73(18) . . ?
N5 C18 C22 122.72(18) . . ?
C22 C18 C17 120.54(18) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 H4 121.2 . . ?
N4 C17 C18 117.29(18) . . ?
N4 C17 C16 122.88(18) . . ?
C16 C17 C18 119.83(19) . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C12 112.88(18) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C18 C22 C21 117.19(19) . . ?
C18 C22 C23 118.66(19) . . ?
C21 C22 C23 124.1(2) . . ?
C15 C16 C24 124.01(19) . . ?
C17 C16 C15 117.41(19) . . ?
C17 C16 C24 118.57(18) . . ?
C4 C5 N3 118.7(2) . . ?
C6 C5 C4 122.97(19) . . ?
C6 C5 N3 118.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.00(19) . . ?
C21 C20 H20 120.0 . . ?
C16 C24 H24 119.2 . . ?
C23 C24 C16 121.5(2) . . ?
C23 C24 H24 119.2 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.3 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(2) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 N3 C5 118.03(19) . . ?
O2 N3 C5 117.7(2) . . ?
O2 N3 O3 124.28(18) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C0AA S1 C 96.60(13) . . ?
O S1 C0AA 106.15(12) . . ?
O S1 C 107.29(11) . . ?
S1 C0AA H0AA 109.5 . . ?
S1 C0AA H0AB 109.5 . . ?
S1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
S1 C HA 109.5 . . ?
S1 C HB 109.5 . . ?
S1 C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 109.5 . . ?

_olex2_date_sample_data_collection 2009-07-07
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ams204
_database_code_depnum_ccdc_archive 'CCDC 1584126'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H43 N3 O3 P Ru S, F6 P'
_chemical_formula_sum            'C40 H43 F6 N3 O3 P2 Ru S'
_chemical_formula_weight         922.84
_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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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'

_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                   12.0576(2)
_cell_length_b                   22.1214(4)
_cell_length_c                   15.1116(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.3320(16)
_cell_angle_gamma                90
_cell_volume                     4013.28(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11498
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4565
_cell_measurement_theta_min      2.7563
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19528
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.523
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   60.00   1.0000    3.1900
omega____ theta____ kappa____ phi______ frames
    -       17.9787   77.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  -92.00   32.00   1.0000    3.1900
omega____ theta____ kappa____ phi______ frames
    -      -19.6975    0.0000  -60.0000 124

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00  -32.00   1.0000    3.1900
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000 -120.0000 64
;
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0521728436
_diffrn_orient_matrix_UB_12      0.0132239821
_diffrn_orient_matrix_UB_13      0.0143690946
_diffrn_orient_matrix_UB_21      -0.0119625142
_diffrn_orient_matrix_UB_22      0.0245065166
_diffrn_orient_matrix_UB_23      -0.0296247405
_diffrn_orient_matrix_UB_31      -0.0250245192
_diffrn_orient_matrix_UB_32      0.0159028755
_diffrn_orient_matrix_UB_33      0.0337134091
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7229
_reflns_number_total             9263
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.085
_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)+(0.0518P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0947
_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.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C51(H51), C41(H41), C18(H18), C35(H35), C15(H15), C4(H4), C31(H31), C45(H45),
 C55(H55), C16(H16), C44(H44), C19(H19), C43(H43), C33(H33), C3(H3), C34(H34),
 C53(H53), C52(H52), C6(H6), C54(H54), C42(H42), C7(H7), C32(H32)
2.d Idealised Me refined as rotating group:
 C6CA(H6CA,H6CB,H6CC), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C21(H21A,H21B,
 H21C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Ru1 Ru 0.31280(2) 0.88264(2) 0.70881(2) 0.01727(6) Uani 1 1 d . . . . .
S1 S 0.13106(5) 0.91231(3) 0.65660(4) 0.02055(13) Uani 1 1 d . . . . .
P2 P 0.61926(6) 0.66147(3) 0.84882(5) 0.03105(17) Uani 1 1 d . . . . .
O1 O 0.25910(14) 0.79556(7) 0.72111(11) 0.0236(4) Uani 1 1 d . . . . .
F4 F 0.57346(18) 0.60739(8) 0.78535(13) 0.0584(6) Uani 1 1 d . . . . .
F5 F 0.66669(15) 0.71552(8) 0.91090(12) 0.0478(5) Uani 1 1 d . . . . .
N1 N -0.05369(17) 0.85742(10) 0.59550(14) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.07396(17) 0.79031(9) 0.65450(13) 0.0228(4) Uani 1 1 d . . . . .
C9 C -0.1309(2) 0.80699(13) 0.57254(18) 0.0303(6) Uani 1 1 d . . . . .
H9A H -0.087226 0.769462 0.567274 0.036 Uiso 1 1 calc R . . . .
H9B H -0.171863 0.815117 0.513918 0.036 Uiso 1 1 calc R . . . .
C8 C 0.0488(2) 0.84868(11) 0.63556(15) 0.0196(5) Uani 1 1 d . . . . .
C1 C 0.1695(2) 0.76933(11) 0.69068(15) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.1781(2) 0.70209(11) 0.69663(16) 0.0239(5) Uani 1 1 d . . . . .
C11 C -0.0931(2) 0.91675(12) 0.56193(19) 0.0324(6) Uani 1 1 d . . . . .
H11A H -0.060058 0.948839 0.601735 0.039 Uiso 1 1 calc R . . . .
H11B H -0.175105 0.918863 0.562305 0.039 Uiso 1 1 calc R . . . .
P1 P 0.25488(5) 0.89556(3) 0.85181(4) 0.01901(14) Uani 1 1 d . . . . .
C17 C 0.3684(2) 0.91847(12) 0.57850(16) 0.0230(5) Uani 1 1 d . . . . .
C50 C 0.3630(2) 0.87442(12) 0.93886(16) 0.0222(5) Uani 1 1 d . . . . .
C14 C 0.5035(2) 0.88692(12) 0.73962(17) 0.0247(5) Uani 1 1 d . . . . .
C30 C 0.13177(19) 0.85070(11) 0.87177(15) 0.0206(5) Uani 1 1 d . . . . .
C51 C 0.4063(2) 0.81592(12) 0.93924(17) 0.0261(6) Uani 1 1 d . . . . .
H51 H 0.378465 0.787749 0.895196 0.031 Uiso 1 1 calc R . . . .
C41 C 0.1662(2) 0.97939(13) 0.96360(17) 0.0291(6) Uani 1 1 d . . . . .
H41 H 0.151872 0.945369 0.999159 0.035 Uiso 1 1 calc R . . . .
C18 C 0.3882(2) 0.96117(11) 0.64928(16) 0.0225(5) Uani 1 1 d . . . . .
H18 H 0.356915 1.000525 0.643122 0.027 Uiso 1 1 calc R . . . .
C40 C 0.2137(2) 0.97138(11) 0.88356(16) 0.0220(5) Uani 1 1 d . . . . .
C35 C 0.0276(2) 0.87563(12) 0.84753(16) 0.0240(5) Uani 1 1 d . . . . .
H35 H 0.022253 0.915973 0.826014 0.029 Uiso 1 1 calc R . . . .
C15 C 0.4749(2) 0.84470(12) 0.67248(18) 0.0278(6) Uani 1 1 d . . . . .
H15 H 0.499654 0.804140 0.680656 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2940(2) 0.61355(12) 0.71081(18) 0.0320(6) Uani 1 1 d . . . . .
H4 H 0.365582 0.595221 0.716015 0.038 Uiso 1 1 calc R . . . .
C31 C 0.1373(2) 0.79165(13) 0.90459(19) 0.0328(6) Uani 1 1 d . . . . .
H31 H 0.207518 0.774037 0.923104 0.039 Uiso 1 1 calc R . . . .
C45 C 0.2315(2) 1.02147(12) 0.83188(17) 0.0258(6) Uani 1 1 d . . . . .
H45 H 0.262156 1.016443 0.776653 0.031 Uiso 1 1 calc R . . . .
C55 C 0.4093(2) 0.91595(13) 1.00097(17) 0.0305(6) Uani 1 1 d . . . . .
H55 H 0.382121 0.956261 1.000729 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4099(2) 0.86049(12) 0.59219(17) 0.0275(6) Uani 1 1 d . . . . .
H16 H 0.394851 0.830757 0.547313 0.033 Uiso 1 1 calc R . . . .
C44 C 0.2051(2) 1.07890(12) 0.85999(18) 0.0320(6) Uani 1 1 d . . . . .
H44 H 0.218187 1.113055 0.824278 0.038 Uiso 1 1 calc R . . . .
F1 F 0.5024(2) 0.66805(15) 0.8830(2) 0.1126(12) Uani 1 1 d . . . . .
C19 C 0.4539(2) 0.94538(12) 0.72840(16) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.465277 0.974231 0.774933 0.028 Uiso 1 1 calc R . . . .
C5 C 0.1991(3) 0.57937(12) 0.70744(17) 0.0326(6) Uani 1 1 d . . . . .
C43 C 0.1599(2) 1.08647(13) 0.93990(19) 0.0350(7) Uani 1 1 d . . . . .
H43 H 0.142376 1.125822 0.959596 0.042 Uiso 1 1 calc R . . . .
C33 C -0.0622(2) 0.78335(14) 0.88506(19) 0.0372(7) Uani 1 1 d . . . . .
H33 H -0.127992 0.760224 0.888682 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2822(2) 0.67529(12) 0.70641(17) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.346834 0.700068 0.710158 0.034 Uiso 1 1 calc R . . . .
F2 F 0.6541(3) 0.61547(11) 0.92468(19) 0.1221(13) Uani 1 1 d . . . . .
C20 C 0.2975(2) 0.93720(14) 0.49480(17) 0.0320(6) Uani 1 1 d . . . . .
H20 H 0.234573 0.962098 0.513582 0.038 Uiso 1 1 calc R . . . .
C34 C -0.0685(2) 0.84248(13) 0.85433(17) 0.0290(6) Uani 1 1 d . . . . .
H34 H -0.139093 0.860263 0.837881 0.035 Uiso 1 1 calc R . . . .
C6CA C 0.2465(3) 0.88332(16) 0.44212(19) 0.0466(9) Uani 1 1 d . . . . .
H6CA H 0.305693 0.860106 0.417553 0.070 Uiso 1 1 calc GR . . . .
H6CB H 0.193848 0.897969 0.393526 0.070 Uiso 1 1 calc GR . . . .
H6CC H 0.207239 0.857383 0.481536 0.070 Uiso 1 1 calc GR . . . .
N3 N 0.2104(3) 0.51293(12) 0.71420(17) 0.0481(7) Uani 1 1 d . . . . .
O2 O 0.3019(2) 0.49117(11) 0.7034(2) 0.0752(9) Uani 1 1 d . . . . .
O3 O 0.1301(2) 0.48391(10) 0.73103(18) 0.0674(8) Uani 1 1 d . . . . .
C53 C 0.5346(2) 0.84041(15) 1.06577(19) 0.0393(7) Uani 1 1 d . . . . .
H53 H 0.592135 0.828713 1.109685 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5838(2) 0.87072(14) 0.81803(19) 0.0349(7) Uani 1 1 d . . . . .
H13A H 0.575358 0.827871 0.832435 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.568268 0.895457 0.869255 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.660125 0.878273 0.803562 0.052 Uiso 1 1 calc GR . . . .
C52 C 0.4899(2) 0.79869(14) 1.00364(19) 0.0332(6) Uani 1 1 d . . . . .
H52 H 0.516556 0.758260 1.005249 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0933(3) 0.60377(13) 0.6997(2) 0.0427(8) Uani 1 1 d . . . . .
H6 H 0.029352 0.578641 0.699183 0.051 Uiso 1 1 calc R . . . .
F2AA F 0.7379(2) 0.65487(16) 0.8165(2) 0.1297(14) Uani 1 1 d . . . . .
C54 C 0.4953(2) 0.89847(15) 1.06325(19) 0.0390(7) Uani 1 1 d . . . . .
H54 H 0.527322 0.927258 1.104733 0.047 Uiso 1 1 calc R . . . .
F3 F 0.5859(3) 0.70689(10) 0.77309(16) 0.1126(12) Uani 1 1 d . . . . .
C12 C -0.0620(3) 0.92773(14) 0.46836(19) 0.0415(7) Uani 1 1 d . . . . .
H12A H -0.092560 0.895242 0.429263 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.019251 0.928441 0.468582 0.062 Uiso 1 1 calc GR . . . .
H12C H -0.092712 0.966594 0.446723 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.3656(3) 0.97771(16) 0.43781(19) 0.0437(8) Uani 1 1 d . . . . .
H21A H 0.427952 0.954567 0.417892 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.394370 1.012423 0.473110 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.317918 0.992040 0.385981 0.066 Uiso 1 1 calc GR . . . .
C42 C 0.1402(2) 1.03665(13) 0.99096(18) 0.0344(7) Uani 1 1 d . . . . .
H42 H 0.108413 1.041866 1.045651 0.041 Uiso 1 1 calc R . . . .
C7 C 0.0832(2) 0.66574(13) 0.6928(2) 0.0375(7) Uani 1 1 d . . . . .
H7 H 0.011361 0.683729 0.685468 0.045 Uiso 1 1 calc R . . . .
C32 C 0.0403(2) 0.75876(14) 0.9101(2) 0.0391(7) Uani 1 1 d . . . . .
H32 H 0.044997 0.718416 0.931723 0.047 Uiso 1 1 calc R . . . .
C10 C -0.2130(3) 0.79738(19) 0.6397(2) 0.0652(12) Uani 1 1 d . . . . .
H10A H -0.269208 0.767937 0.616697 0.098 Uiso 1 1 calc GR . . . .
H10B H -0.249415 0.835812 0.651264 0.098 Uiso 1 1 calc GR . . . .
H10C H -0.174145 0.782104 0.695029 0.098 Uiso 1 1 calc GR . . . .


_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
Ru1 S1 2.3524(6) . ?
Ru1 O1 2.0463(17) . ?
Ru1 P1 2.3494(6) . ?
Ru1 C17 2.281(2) . ?
Ru1 C14 2.305(2) . ?
Ru1 C18 2.192(2) . ?
Ru1 C15 2.242(2) . ?
Ru1 C16 2.259(2) . ?
Ru1 C19 2.194(2) . ?
S1 C8 1.734(3) . ?
P2 F4 1.5993(19) . ?
P2 F5 1.5929(18) . ?
P2 F1 1.552(2) . ?
P2 F2 1.561(2) . ?
P2 F2AA 1.561(2) . ?
P2 F3 1.548(2) . ?
O1 C1 1.274(3) . ?
N1 C9 1.473(3) . ?
N1 C8 1.339(3) . ?
N1 C11 1.470(3) . ?
N2 C8 1.351(3) . ?
N2 C1 1.313(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.498(4) . ?
C1 C2 1.493(3) . ?
C2 C3 1.384(4) . ?
C2 C7 1.396(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(4) . ?
P1 C50 1.825(3) . ?
P1 C30 1.834(2) . ?
P1 C40 1.826(3) . ?
C17 C18 1.430(3) . ?
C17 C16 1.385(4) . ?
C17 C20 1.517(4) . ?
C50 C51 1.395(4) . ?
C50 C55 1.393(4) . ?
C14 C15 1.398(4) . ?
C14 C19 1.428(4) . ?
C14 C13 1.502(4) . ?
C30 C35 1.390(3) . ?
C30 C31 1.397(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.397(3) . ?
C41 C42 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.415(3) . ?
C40 C45 1.384(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.425(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(4) . ?
C4 C3 1.374(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.389(4) . ?
C16 H16 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.381(4) . ?
C19 H19 0.9500 . ?
C5 N3 1.479(4) . ?
C5 C6 1.380(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.378(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(4) . ?
C33 C32 1.371(4) . ?
C3 H3 0.9500 . ?
C20 H20 1.0000 . ?
C20 C6CA 1.530(4) . ?
C20 C21 1.533(4) . ?
C34 H34 0.9500 . ?
C6CA H6CA 0.9800 . ?
C6CA H6CB 0.9800 . ?
C6CA H6CC 0.9800 . ?
N3 O2 1.228(4) . ?
N3 O3 1.209(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.389(4) . ?
C53 C54 1.368(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C52 H52 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C54 H54 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C42 H42 0.9500 . ?
C7 H7 0.9500 . ?
C32 H32 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O1 Ru1 S1 90.02(5) . . ?
O1 Ru1 P1 84.69(5) . . ?
O1 Ru1 C17 121.77(8) . . ?
O1 Ru1 C14 109.78(8) . . ?
O1 Ru1 C18 158.45(8) . . ?
O1 Ru1 C15 87.72(8) . . ?
O1 Ru1 C16 93.32(8) . . ?
O1 Ru1 C19 146.21(8) . . ?
P1 Ru1 S1 85.83(2) . . ?
C17 Ru1 S1 87.31(7) . . ?
C17 Ru1 P1 152.67(7) . . ?
C17 Ru1 C14 78.01(9) . . ?
C14 Ru1 S1 159.54(7) . . ?
C14 Ru1 P1 100.68(7) . . ?
C18 Ru1 S1 92.88(7) . . ?
C18 Ru1 P1 116.82(6) . . ?
C18 Ru1 C17 37.23(9) . . ?
C18 Ru1 C14 66.82(9) . . ?
C18 Ru1 C15 77.99(9) . . ?
C18 Ru1 C16 65.60(9) . . ?
C18 Ru1 C19 37.65(9) . . ?
C15 Ru1 S1 145.95(7) . . ?
C15 Ru1 P1 127.68(7) . . ?
C15 Ru1 C17 65.51(9) . . ?
C15 Ru1 C14 35.79(9) . . ?
C15 Ru1 C16 36.92(10) . . ?
C16 Ru1 S1 109.47(7) . . ?
C16 Ru1 P1 164.60(7) . . ?
C16 Ru1 C17 35.54(9) . . ?
C16 Ru1 C14 65.59(10) . . ?
C19 Ru1 S1 123.73(7) . . ?
C19 Ru1 P1 95.28(7) . . ?
C19 Ru1 C17 67.05(9) . . ?
C19 Ru1 C14 36.91(9) . . ?
C19 Ru1 C15 65.61(9) . . ?
C19 Ru1 C16 77.92(9) . . ?
C8 S1 Ru1 109.51(9) . . ?
F5 P2 F4 178.95(12) . . ?
F1 P2 F4 89.80(13) . . ?
F1 P2 F5 91.19(12) . . ?
F1 P2 F2 90.4(2) . . ?
F1 P2 F2AA 178.79(17) . . ?
F2 P2 F4 90.41(13) . . ?
F2 P2 F5 89.97(12) . . ?
F2 P2 F2AA 88.7(2) . . ?
F2AA P2 F4 91.01(14) . . ?
F2AA P2 F5 88.01(12) . . ?
F3 P2 F4 89.47(12) . . ?
F3 P2 F5 90.15(12) . . ?
F3 P2 F1 90.2(2) . . ?
F3 P2 F2 179.4(2) . . ?
F3 P2 F2AA 90.7(2) . . ?
C1 O1 Ru1 131.36(16) . . ?
C8 N1 C9 122.2(2) . . ?
C8 N1 C11 122.7(2) . . ?
C11 N1 C9 114.7(2) . . ?
C1 N2 C8 126.6(2) . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
N1 C9 C10 113.0(2) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N1 C8 S1 116.99(19) . . ?
N1 C8 N2 114.4(2) . . ?
N2 C8 S1 128.62(19) . . ?
O1 C1 N2 132.2(2) . . ?
O1 C1 C2 112.3(2) . . ?
N2 C1 C2 115.5(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 119.3(2) . . ?
C7 C2 C1 121.3(2) . . ?
N1 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
N1 C11 C12 111.4(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C50 P1 Ru1 112.24(8) . . ?
C50 P1 C30 106.11(11) . . ?
C50 P1 C40 103.87(12) . . ?
C30 P1 Ru1 113.57(8) . . ?
C40 P1 Ru1 117.70(8) . . ?
C40 P1 C30 102.11(11) . . ?
C18 C17 Ru1 68.02(13) . . ?
C18 C17 C20 119.0(2) . . ?
C16 C17 Ru1 71.37(14) . . ?
C16 C17 C18 117.8(2) . . ?
C16 C17 C20 123.0(2) . . ?
C20 C17 Ru1 128.79(17) . . ?
C51 C50 P1 118.87(19) . . ?
C55 C50 P1 122.1(2) . . ?
C55 C50 C51 118.8(2) . . ?
C15 C14 Ru1 69.66(14) . . ?
C15 C14 C19 116.5(2) . . ?
C15 C14 C13 120.7(2) . . ?
C19 C14 Ru1 67.34(14) . . ?
C19 C14 C13 122.8(2) . . ?
C13 C14 Ru1 135.02(17) . . ?
C35 C30 P1 117.89(19) . . ?
C35 C30 C31 118.5(2) . . ?
C31 C30 P1 123.49(19) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
Ru1 C18 H18 126.2 . . ?
C17 C18 Ru1 74.75(14) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 Ru1 71.26(14) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C41 C40 P1 119.2(2) . . ?
C45 C40 P1 121.79(18) . . ?
C45 C40 C41 119.0(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.9(2) . . ?
C34 C35 H35 119.6 . . ?
Ru1 C15 H15 126.3 . . ?
C14 C15 Ru1 74.55(14) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(2) . . ?
C16 C15 Ru1 72.18(14) . . ?
C16 C15 H15 118.9 . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.7(3) . . ?
C3 C4 H4 121.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
Ru1 C16 H16 128.9 . . ?
C17 C16 Ru1 73.10(14) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 Ru1 70.90(14) . . ?
C15 C16 H16 119.5 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
Ru1 C19 H19 125.5 . . ?
C14 C19 Ru1 75.75(14) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 Ru1 71.09(14) . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C4 C5 N3 118.4(3) . . ?
C4 C5 C6 123.4(3) . . ?
C6 C5 N3 118.2(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43 120.2 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C17 C20 H20 107.3 . . ?
C17 C20 C6CA 112.9(2) . . ?
C17 C20 C21 109.8(2) . . ?
C6CA C20 H20 107.3 . . ?
C6CA C20 C21 111.9(2) . . ?
C21 C20 H20 107.3 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C20 C6CA H6CA 109.5 . . ?
C20 C6CA H6CB 109.5 . . ?
C20 C6CA H6CC 109.5 . . ?
H6CA C6CA H6CB 109.5 . . ?
H6CA C6CA H6CC 109.5 . . ?
H6CB C6CA H6CC 109.5 . . ?
O2 N3 C5 117.3(3) . . ?
O3 N3 C5 118.1(3) . . ?
O3 N3 O2 124.5(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C54 C53 C52 119.5(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C51 C52 C53 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 H6 121.0 . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C41 C42 C43 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_date_sample_data_collection 2009-08-06
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ams194
_database_code_depnum_ccdc_archive 'CCDC 1584129'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 N5 O3 Pd S, F6 P, C2 H3 N'
_chemical_formula_sum            'C26 H25 F6 N6 O3 P Pd S'
_chemical_formula_weight         752.95
_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'
F F 0.0171 0.0103 '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'
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4469(4)
_cell_length_b                   11.9984(5)
_cell_length_c                   13.5026(6)
_cell_angle_alpha                73.297(4)
_cell_angle_beta                 86.790(3)
_cell_angle_gamma                78.665(3)
_cell_volume                     1437.31(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7641
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4672
_cell_measurement_theta_min      2.6984
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00    7.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  -77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00  -64.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00  -40.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   53.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   37.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00    9.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  110.0000    6.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00   45.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   77.0000  -60.0000 95
;
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0192671491
_diffrn_orient_matrix_UB_12      0.0469757451
_diffrn_orient_matrix_UB_13      -0.0406802929
_diffrn_orient_matrix_UB_21      0.0015260635
_diffrn_orient_matrix_UB_22      -0.0344537493
_diffrn_orient_matrix_UB_23      -0.0349498930
_diffrn_orient_matrix_UB_31      -0.0741654534
_diffrn_orient_matrix_UB_32      0.0236503798
_diffrn_orient_matrix_UB_33      -0.0113156705
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5563
_reflns_number_total             6686
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      0.951
_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)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0587
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C13(H13), C21(H21), C20(H20), C19(H19), C24(H24),
 C23(H23), C3(H3), C7(H7), C4(H4), C6(H6)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37238(2) 0.12755(2) 0.47580(2) 0.01625(5) Uani 1 1 d . . . . .
N5 N 0.39019(17) 0.15570(15) 0.31811(12) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.49055(17) 0.25713(15) 0.44379(12) 0.0174(3) Uani 1 1 d . . . . .
C18 C 0.4642(2) 0.24446(17) 0.27296(15) 0.0173(4) Uani 1 1 d . . . . .
C22 C 0.4909(2) 0.27925(19) 0.16694(15) 0.0221(4) Uani 1 1 d . . . . .
C14 C 0.6227(2) 0.39542(18) 0.47382(16) 0.0218(4) Uani 1 1 d . . . . .
H14 H 0.659048 0.426954 0.522023 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6484(2) 0.43844(18) 0.37072(16) 0.0231(5) Uani 1 1 d . . . . .
H15 H 0.700943 0.500942 0.346776 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5181(2) 0.29905(17) 0.34042(15) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.5428(2) 0.30487(18) 0.50866(15) 0.0203(4) Uani 1 1 d . . . . .
H13 H 0.525207 0.276454 0.580654 0.024 Uiso 1 1 calc R . . . .
C21 C 0.4383(2) 0.2182(2) 0.10637(16) 0.0270(5) Uani 1 1 d . . . . .
H21 H 0.453440 0.239107 0.033720 0.032 Uiso 1 1 calc R . . . .
C20 C 0.3657(2) 0.1291(2) 0.15235(16) 0.0269(5) Uani 1 1 d . . . . .
H20 H 0.330659 0.087194 0.111998 0.032 Uiso 1 1 calc R . . . .
C19 C 0.3430(2) 0.0997(2) 0.25927(16) 0.0240(5) Uani 1 1 d . . . . .
H19 H 0.292120 0.037587 0.290535 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5965(2) 0.38962(18) 0.30016(16) 0.0212(4) Uani 1 1 d . . . . .
S1 S 0.35543(6) 0.11876(5) 0.64359(4) 0.02121(11) Uani 1 1 d . . . . .
C24 C 0.6204(2) 0.42555(19) 0.19114(16) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.672240 0.487738 0.162683 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5705(2) 0.3728(2) 0.12731(16) 0.0278(5) Uani 1 1 d . . . . .
H23 H 0.588681 0.398253 0.055169 0.033 Uiso 1 1 calc R . . . .
O1 O 0.25429(14) 0.00502(13) 0.48732(10) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.20074(17) -0.06167(15) 0.66526(12) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.1982(2) -0.05831(17) 0.56718(15) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.2598(2) 0.00924(18) 0.70605(15) 0.0183(4) Uani 1 1 d . . . . .
N1 N 0.24203(18) -0.00921(15) 0.80759(12) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.1167(2) -0.14338(17) 0.54438(15) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.1131(2) -0.15242(19) 0.44418(16) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.161475 -0.103510 0.390502 0.027 Uiso 1 1 calc R . . . .
C7 C 0.0439(2) -0.21421(19) 0.62296(16) 0.0242(5) Uani 1 1 d . . . . .
H7 H 0.046153 -0.209108 0.691749 0.029 Uiso 1 1 calc R . . . .
C12 C 0.1899(3) 0.1766(2) 0.86196(18) 0.0335(6) Uani 1 1 d . . . . .
H12A H 0.174449 0.225734 0.790235 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.229565 0.219895 0.901872 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.097664 0.157900 0.892229 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.1622(2) -0.1014(2) 0.86771(16) 0.0271(5) Uani 1 1 d . . . . .
H9A H 0.192948 -0.125838 0.940946 0.033 Uiso 1 1 calc R . . . .
H9B H 0.187585 -0.171659 0.841295 0.033 Uiso 1 1 calc R . . . .
C11 C 0.2945(2) 0.0631(2) 0.86437(16) 0.0262(5) Uani 1 1 d . . . . .
H11A H 0.387440 0.082845 0.833956 0.031 Uiso 1 1 calc R . . . .
H11B H 0.312816 0.015697 0.937225 0.031 Uiso 1 1 calc R . . . .
C10 C 0.0000(2) -0.0596(2) 0.86201(19) 0.0372(6) Uani 1 1 d . . . . .
H10A H -0.031058 -0.033919 0.789599 0.056 Uiso 1 1 calc GR . . . .
H10B H -0.026524 0.006960 0.892052 0.056 Uiso 1 1 calc GR . . . .
H10C H -0.047402 -0.124678 0.900695 0.056 Uiso 1 1 calc GR . . . .
C5 C -0.0317(2) -0.29867(18) 0.50065(17) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.0402(2) -0.23150(19) 0.42125(17) 0.0256(5) Uani 1 1 d . . . . .
H4 H 0.039794 -0.239116 0.353158 0.031 Uiso 1 1 calc R . . . .
C6 C -0.0316(2) -0.29174(19) 0.60055(17) 0.0277(5) Uani 1 1 d . . . . .
H6 H -0.082530 -0.339461 0.653319 0.033 Uiso 1 1 calc R . . . .
N3 N -0.1144(2) -0.38037(17) 0.47699(17) 0.0316(5) Uani 1 1 d . . . . .
O3 O -0.19569(19) -0.42519(16) 0.54377(15) 0.0450(5) Uani 1 1 d . . . . .
O2 O -0.09921(19) -0.39817(16) 0.39230(15) 0.0431(5) Uani 1 1 d . . . . .
P1 P 0.35268(6) 0.74617(5) 0.18438(4) 0.02234(12) Uani 1 1 d . . . . .
F3 F 0.39074(17) 0.85493(12) 0.09258(10) 0.0432(4) Uani 1 1 d . . . . .
F5 F 0.32365(16) 0.83078(13) 0.25829(10) 0.0420(4) Uani 1 1 d . . . . .
F6 F 0.38381(16) 0.66305(13) 0.10928(10) 0.0427(4) Uani 1 1 d . . . . .
F4 F 0.51752(15) 0.70995(13) 0.21864(12) 0.0478(4) Uani 1 1 d . . . . .
F2 F 0.18882(15) 0.78284(14) 0.14940(13) 0.0517(4) Uani 1 1 d . . . . .
F1 F 0.31664(16) 0.63836(13) 0.27550(10) 0.0451(4) Uani 1 1 d . . . . .
C26 C 0.0568(4) 0.4408(3) 0.1272(2) 0.0589(8) Uani 1 1 d . . . . .
N6 N 0.0196(4) 0.3599(3) 0.1174(2) 0.0936(11) Uani 1 1 d . . . . .
C25 C 0.1001(5) 0.5402(3) 0.1429(3) 0.0930(14) Uani 1 1 d . . . . .
H25A H 0.077630 0.607741 0.081166 0.139 Uiso 1 1 calc GR . . . .
H25B H 0.204274 0.522325 0.156011 0.139 Uiso 1 1 calc GR . . . .
H25C H 0.048513 0.559876 0.202518 0.139 Uiso 1 1 calc GR . . . .


_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 N5 2.0603(16) . ?
Pd1 N4 2.0229(16) . ?
Pd1 S1 2.2357(5) . ?
Pd1 O1 1.9809(13) . ?
N5 C18 1.366(2) . ?
N5 C19 1.321(2) . ?
N4 C17 1.370(2) . ?
N4 C13 1.337(2) . ?
C18 C22 1.395(3) . ?
C18 C17 1.430(3) . ?
C22 C21 1.409(3) . ?
C22 C23 1.432(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(3) . ?
C14 C13 1.400(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(3) . ?
C17 C16 1.399(3) . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.363(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.399(3) . ?
C19 H19 0.9500 . ?
C16 C24 1.428(3) . ?
S1 C8 1.731(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.357(3) . ?
C23 H23 0.9500 . ?
O1 C1 1.282(2) . ?
N2 C1 1.315(2) . ?
N2 C8 1.352(2) . ?
C1 C2 1.498(3) . ?
C8 N1 1.331(2) . ?
N1 C9 1.481(3) . ?
N1 C11 1.477(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.397(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.511(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 C4 1.377(3) . ?
C5 C6 1.375(3) . ?
C5 N3 1.477(3) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
N3 O3 1.224(2) . ?
N3 O2 1.218(3) . ?
P1 F3 1.6041(14) . ?
P1 F5 1.5951(14) . ?
P1 F6 1.5943(14) . ?
P1 F4 1.5896(14) . ?
P1 F2 1.5835(14) . ?
P1 F1 1.5857(14) . ?
C26 N6 1.139(4) . ?
C26 C25 1.408(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N5 Pd1 S1 173.41(5) . . ?
N4 Pd1 N5 81.34(6) . . ?
N4 Pd1 S1 92.83(5) . . ?
O1 Pd1 N5 91.25(6) . . ?
O1 Pd1 N4 172.51(6) . . ?
O1 Pd1 S1 94.53(4) . . ?
C18 N5 Pd1 112.06(12) . . ?
C19 N5 Pd1 129.13(14) . . ?
C19 N5 C18 118.80(17) . . ?
C17 N4 Pd1 113.06(12) . . ?
C13 N4 Pd1 129.03(13) . . ?
C13 N4 C17 117.91(17) . . ?
N5 C18 C22 122.67(17) . . ?
N5 C18 C17 116.68(17) . . ?
C22 C18 C17 120.62(18) . . ?
C18 C22 C21 117.06(19) . . ?
C18 C22 C23 118.34(18) . . ?
C21 C22 C23 124.60(19) . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.09(18) . . ?
C13 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.53(19) . . ?
C16 C15 H15 120.2 . . ?
N4 C17 C18 116.82(17) . . ?
N4 C17 C16 123.09(17) . . ?
C16 C17 C18 120.08(18) . . ?
N4 C13 C14 122.06(18) . . ?
N4 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.79(19) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.64(19) . . ?
C19 C20 H20 120.2 . . ?
N5 C19 C20 122.04(19) . . ?
N5 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C15 C16 C24 124.25(19) . . ?
C17 C16 C15 117.31(18) . . ?
C17 C16 C24 118.44(18) . . ?
C8 S1 Pd1 108.85(7) . . ?
C16 C24 H24 119.3 . . ?
C23 C24 C16 121.42(19) . . ?
C23 C24 H24 119.3 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.08(19) . . ?
C24 C23 H23 119.5 . . ?
C1 O1 Pd1 130.04(12) . . ?
C1 N2 C8 126.90(17) . . ?
O1 C1 N2 131.05(17) . . ?
O1 C1 C2 114.15(16) . . ?
N2 C1 C2 114.79(17) . . ?
N2 C8 S1 128.45(15) . . ?
N1 C8 S1 116.63(14) . . ?
N1 C8 N2 114.92(17) . . ?
C8 N1 C9 120.52(16) . . ?
C8 N1 C11 122.27(17) . . ?
C11 N1 C9 117.16(16) . . ?
C3 C2 C1 120.01(18) . . ?
C3 C2 C7 119.33(18) . . ?
C7 C2 C1 120.66(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
N1 C9 C10 112.88(18) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N1 C11 C12 113.21(17) . . ?
N1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C5 N3 118.5(2) . . ?
C6 C5 C4 122.92(18) . . ?
C6 C5 N3 118.6(2) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 H4 121.2 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 118.9(2) . . ?
C5 C6 H6 120.5 . . ?
O3 N3 C5 117.7(2) . . ?
O2 N3 C5 118.4(2) . . ?
O2 N3 O3 123.90(19) . . ?
F5 P1 F3 89.06(8) . . ?
F6 P1 F3 89.99(8) . . ?
F6 P1 F5 178.92(8) . . ?
F4 P1 F3 89.61(8) . . ?
F4 P1 F5 89.60(8) . . ?
F4 P1 F6 89.88(8) . . ?
F2 P1 F3 89.98(9) . . ?
F2 P1 F5 90.54(8) . . ?
F2 P1 F6 89.98(8) . . ?
F2 P1 F4 179.56(10) . . ?
F2 P1 F1 90.58(8) . . ?
F1 P1 F3 179.44(9) . . ?
F1 P1 F5 90.91(8) . . ?
F1 P1 F6 90.04(8) . . ?
F1 P1 F4 89.83(8) . . ?
N6 C26 C25 177.9(4) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_date_sample_data_collection 2009-06-24
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ams205_2
_database_code_depnum_ccdc_archive 'CCDC 1584127'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H39 N3 O3 P Ru Se, F6 P'
_chemical_formula_sum            'C40 H39 F6 N3 O3 P2 Ru Se'
_chemical_formula_weight         965.71
_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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_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                   12.1000(3)
_cell_length_b                   22.0455(6)
_cell_length_c                   15.1620(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.871(3)
_cell_angle_gamma                90
_cell_volume                     4029.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10731
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3672
_cell_measurement_theta_min      2.6873
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21745
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.460
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -67.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   53.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   37.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   53.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   37.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   10.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  -77.0000   90.0000 55
;
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0194742153
_diffrn_orient_matrix_UB_12      -0.0017188899
_diffrn_orient_matrix_UB_13      0.0454363221
_diffrn_orient_matrix_UB_21      0.0550765598
_diffrn_orient_matrix_UB_22      0.0044608327
_diffrn_orient_matrix_UB_23      -0.0112153753
_diffrn_orient_matrix_UB_31      -0.0066696731
_diffrn_orient_matrix_UB_32      0.0317915976
_diffrn_orient_matrix_UB_33      0.0039863050
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6808
_reflns_number_total             9435
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      0.962
_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)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1210
_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.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C32(H32), C35(H35), C41(H41), C3(H3), C31(H31), C4(H4), C55(H55),
 C51(H51), C54(H54), C33(H33), C53(H53), C6(H6), C52(H52), C43(H43), C2DA(H2DA),
  C34(H34), C7(H7), C42(H42)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C12(H12A,H12B,
 H12C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru1 Ru 0.81308(2) 0.61730(2) 0.71045(2) 0.01660(8) Uani 1 1 d . . . . .
Se1 Se 0.62533(3) 0.58194(2) 0.65952(2) 0.01994(10) Uani 1 1 d . . . . .
P1 P 0.75536(8) 0.60520(4) 0.85323(6) 0.01829(19) Uani 1 1 d . . . . .
P2 P 0.88221(9) 0.33861(5) 0.65206(7) 0.0289(2) Uani 1 1 d . . . . .
O1 O 0.7534(2) 0.70451(10) 0.71841(17) 0.0219(5) Uani 1 1 d . . . . .
F5 F 0.9289(3) 0.39325(11) 0.71439(19) 0.0524(8) Uani 1 1 d . . . . .
F4 F 0.8343(2) 0.28451(12) 0.59060(17) 0.0436(6) Uani 1 1 d . . . . .
N2 N 0.5685(3) 0.71119(13) 0.6554(2) 0.0224(7) Uani 1 1 d . . . . .
C1 C 0.6657(3) 0.73130(15) 0.6904(2) 0.0202(7) Uani 1 1 d . . . . .
C50 C 0.6323(3) 0.65064(16) 0.8741(2) 0.0204(7) Uani 1 1 d . . . . .
C44 C 0.9071(3) 0.68461(17) 0.9409(3) 0.0255(8) Uani 1 1 d . . . . .
H44 H 0.880259 0.713080 0.897205 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5402(3) 0.65341(15) 0.6358(2) 0.0192(7) Uani 1 1 d . . . . .
N1 N 0.4387(3) 0.64546(14) 0.5955(2) 0.0235(7) Uani 1 1 d . . . . .
C40 C 0.8628(3) 0.62585(17) 0.9402(2) 0.0227(8) Uani 1 1 d . . . . .
C30 C 0.7141(3) 0.52932(16) 0.8858(2) 0.0210(7) Uani 1 1 d . . . . .
F6 F 0.9996(3) 0.33122(19) 0.6167(3) 0.0917(13) Uani 1 1 d . . . . .
C17 C 0.8694(3) 0.58191(16) 0.5799(2) 0.0220(8) Uani 1 1 d . . . . .
C14 C 1.0036(3) 0.61424(17) 0.7401(3) 0.0240(8) Uani 1 1 d . . . . .
C32 C 0.7069(4) 0.42077(17) 0.8629(3) 0.0302(9) Uani 1 1 d . . . . .
H32 H 0.720963 0.386393 0.827747 0.036 Uiso 1 1 calc R . . . .
C2 C 0.6749(3) 0.79891(15) 0.6977(2) 0.0216(7) Uani 1 1 d . . . . .
C35 C 0.6659(3) 0.52108(18) 0.9649(3) 0.0281(9) Uani 1 1 d . . . . .
H35 H 0.651365 0.555274 1.000206 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3638(3) 0.69725(18) 0.5735(3) 0.0299(9) Uani 1 1 d . . . . .
H9A H 0.321147 0.689332 0.516010 0.036 Uiso 1 1 calc R . . . .
H9B H 0.408875 0.734205 0.566833 0.036 Uiso 1 1 calc R . . . .
C41 C 0.9080(3) 0.58404(19) 1.0024(3) 0.0292(9) Uani 1 1 d . . . . .
H41 H 0.880465 0.543679 1.002010 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7793(3) 0.82502(17) 0.7079(3) 0.0262(8) Uani 1 1 d . . . . .
H3 H 0.843091 0.799740 0.711619 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3965(4) 0.58680(18) 0.5614(3) 0.0335(10) Uani 1 1 d . . . . .
H11A H 0.314594 0.586271 0.560556 0.040 Uiso 1 1 calc R . . . .
H11B H 0.426131 0.553944 0.601131 0.040 Uiso 1 1 calc R . . . .
C15 C 0.9739(3) 0.65662(16) 0.6739(3) 0.0259(8) Uani 1 1 d . . . . .
C18 C 0.8894(3) 0.53883(16) 0.6505(2) 0.0217(7) Uani 1 1 d . . . . .
C16 C 0.9098(3) 0.64118(18) 0.5936(3) 0.0271(8) Uani 1 1 d . . . . .
C31 C 0.7332(3) 0.47840(16) 0.8345(3) 0.0238(8) Uani 1 1 d . . . . .
H31 H 0.764656 0.483265 0.779601 0.029 Uiso 1 1 calc R . . . .
C13 C 1.0836(3) 0.63077(19) 0.8180(3) 0.0302(9) Uani 1 1 d . . . . .
H13A H 1.074295 0.673660 0.832721 0.045 Uiso 1 1 calc GR . . . .
H13B H 1.159722 0.623756 0.802994 0.045 Uiso 1 1 calc GR . . . .
H13C H 1.068724 0.605661 0.869026 0.045 Uiso 1 1 calc GR . . . .
F3 F 0.8477(4) 0.38469(15) 0.5757(3) 0.0975(15) Uani 1 1 d . . . . .
F1 F 0.9159(4) 0.29278(14) 0.7285(2) 0.0927(15) Uani 1 1 d . . . . .
C4 C 0.7922(4) 0.88732(17) 0.7129(3) 0.0291(9) Uani 1 1 d . . . . .
H4 H 0.863699 0.905399 0.719107 0.035 Uiso 1 1 calc R . . . .
C55 C 0.5290(3) 0.62584(17) 0.8520(2) 0.0235(8) Uani 1 1 d . . . . .
H55 H 0.523250 0.584812 0.832963 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6976(4) 0.92201(15) 0.7086(3) 0.0273(9) Uani 1 1 d . . . . .
C19 C 0.9552(3) 0.55514(16) 0.7296(3) 0.0230(8) Uani 1 1 d . . . . .
C51 C 0.6392(3) 0.71103(17) 0.9030(3) 0.0298(9) Uani 1 1 d . . . . .
H51 H 0.709575 0.728765 0.919246 0.036 Uiso 1 1 calc R . . . .
C54 C 0.4328(3) 0.65999(18) 0.8571(3) 0.0284(9) Uani 1 1 d . . . . .
H54 H 0.362166 0.642271 0.841964 0.034 Uiso 1 1 calc R . . . .
C33 C 0.6603(4) 0.41337(18) 0.9419(3) 0.0337(10) Uani 1 1 d . . . . .
H33 H 0.642897 0.373887 0.961601 0.040 Uiso 1 1 calc R . . . .
C20 C 0.7997(3) 0.56345(19) 0.4962(3) 0.0285(9) Uani 1 1 d . . . . .
H20 H 0.737493 0.537908 0.514980 0.034 Uiso 1 1 calc R . . . .
C53 C 0.4408(4) 0.7201(2) 0.8844(3) 0.0337(10) Uani 1 1 d . . . . .
H53 H 0.375847 0.744030 0.886869 0.040 Uiso 1 1 calc R . . . .
C22 C 0.8682(4) 0.5231(2) 0.4384(3) 0.0390(11) Uani 1 1 d . . . . .
H22A H 0.821328 0.509498 0.386277 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.896022 0.487822 0.472699 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.930939 0.546446 0.419351 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.5917(4) 0.89806(18) 0.7003(3) 0.0353(10) Uani 1 1 d . . . . .
H6 H 0.528362 0.923575 0.699710 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7476(4) 0.6167(2) 0.4448(3) 0.0437(12) Uani 1 1 d . . . . .
H21A H 0.805740 0.640699 0.420215 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.707462 0.642092 0.484474 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.695768 0.601602 0.396572 0.066 Uiso 1 1 calc GR . . . .
C52 C 0.5437(4) 0.74473(19) 0.9078(3) 0.0366(10) Uani 1 1 d . . . . .
H52 H 0.549053 0.785589 0.927568 0.044 Uiso 1 1 calc R . . . .
O2 O 0.8022(4) 1.00976(15) 0.7070(3) 0.0686(12) Uani 1 1 d . . . . .
O3 O 0.6309(3) 1.01872(14) 0.7304(3) 0.0574(10) Uani 1 1 d . . . . .
N3 N 0.7098(4) 0.98844(15) 0.7160(3) 0.0412(10) Uani 1 1 d . . . . .
F2 F 0.7637(3) 0.3453(2) 0.6859(3) 0.1046(16) Uani 1 1 d . . . . .
C43 C 0.9898(3) 0.70141(18) 1.0050(3) 0.0312(9) Uani 1 1 d . . . . .
H43 H 1.017193 0.741818 1.006328 0.037 Uiso 1 1 calc R . . . .
C2DA C 1.0329(4) 0.6599(2) 1.0669(3) 0.0376(10) Uani 1 1 d . . . . .
H2DA H 1.089586 0.671748 1.110736 0.045 Uiso 1 1 calc R . . . .
C34 C 0.6390(4) 0.46374(19) 0.9926(3) 0.0327(9) Uani 1 1 d . . . . .
H34 H 0.605634 0.458727 1.046693 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5807(4) 0.83565(18) 0.6928(3) 0.0333(10) Uani 1 1 d . . . . .
H7 H 0.509073 0.817889 0.684451 0.040 Uiso 1 1 calc R . . . .
C42 C 0.9931(4) 0.6012(2) 1.0648(3) 0.0388(11) Uani 1 1 d . . . . .
H42 H 1.024138 0.572308 1.106281 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4299(4) 0.5755(2) 0.4690(3) 0.0426(11) Uani 1 1 d . . . . .
H12A H 0.401799 0.608447 0.429849 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.398491 0.536861 0.446938 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.510912 0.573912 0.470277 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.2844(5) 0.7084(3) 0.6427(4) 0.0604(16) Uani 1 1 d . . . . .
H10A H 0.232975 0.740967 0.622995 0.091 Uiso 1 1 calc GR . . . .
H10B H 0.325906 0.720255 0.698380 0.091 Uiso 1 1 calc GR . . . .
H10C H 0.242440 0.671241 0.652021 0.091 Uiso 1 1 calc GR . . . .


_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
Ru1 Se1 2.4632(5) . ?
Ru1 P1 2.3456(9) . ?
Ru1 O1 2.061(2) . ?
Ru1 C17 2.285(4) . ?
Ru1 C14 2.312(4) . ?
Ru1 C15 2.242(4) . ?
Ru1 C18 2.194(3) . ?
Ru1 C16 2.267(4) . ?
Ru1 C19 2.198(4) . ?
Se1 C8 1.900(3) . ?
P1 C50 1.844(4) . ?
P1 C40 1.829(4) . ?
P1 C30 1.825(4) . ?
P2 F5 1.604(3) . ?
P2 F4 1.592(3) . ?
P2 F6 1.569(3) . ?
P2 F3 1.570(3) . ?
P2 F1 1.565(3) . ?
P2 F2 1.571(4) . ?
O1 C1 1.257(4) . ?
N2 C1 1.325(5) . ?
N2 C8 1.346(5) . ?
C1 C2 1.498(5) . ?
C50 C55 1.380(5) . ?
C50 C51 1.402(5) . ?
C44 H44 0.9500 . ?
C44 C40 1.402(5) . ?
C44 C43 1.384(6) . ?
C8 N1 1.336(5) . ?
N1 C9 1.478(5) . ?
N1 C11 1.468(5) . ?
C40 C41 1.396(5) . ?
C30 C35 1.389(5) . ?
C30 C31 1.396(5) . ?
C17 C18 1.436(5) . ?
C17 C16 1.404(5) . ?
C17 C20 1.518(5) . ?
C14 C15 1.396(5) . ?
C14 C13 1.506(5) . ?
C14 C19 1.432(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(5) . ?
C32 C33 1.376(6) . ?
C2 C3 1.385(5) . ?
C2 C7 1.395(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.380(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.503(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(6) . ?
C15 C16 1.429(6) . ?
C18 C19 1.427(5) . ?
C31 H31 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.393(5) . ?
C5 C6 1.382(6) . ?
C5 N3 1.475(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.389(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(6) . ?
C20 H20 1.0000 . ?
C20 C22 1.540(5) . ?
C20 C21 1.516(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.376(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.386(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C52 H52 0.9500 . ?
O2 N3 1.231(5) . ?
O3 N3 1.200(5) . ?
C43 H43 0.9500 . ?
C43 C2DA 1.380(6) . ?
C2DA H2DA 0.9500 . ?
C2DA C42 1.381(6) . ?
C34 H34 0.9500 . ?
C7 H7 0.9500 . ?
C42 H42 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
P1 Ru1 Se1 85.09(3) . . ?
O1 Ru1 Se1 89.73(7) . . ?
O1 Ru1 P1 85.34(7) . . ?
O1 Ru1 C17 120.07(12) . . ?
O1 Ru1 C14 111.36(12) . . ?
O1 Ru1 C15 88.25(12) . . ?
O1 Ru1 C18 157.19(12) . . ?
O1 Ru1 C16 92.05(12) . . ?
O1 Ru1 C19 147.97(12) . . ?
C17 Ru1 Se1 87.44(10) . . ?
C17 Ru1 P1 153.48(9) . . ?
C17 Ru1 C14 78.04(13) . . ?
C14 Ru1 Se1 158.38(9) . . ?
C14 Ru1 P1 100.79(10) . . ?
C15 Ru1 Se1 147.31(11) . . ?
C15 Ru1 P1 127.19(11) . . ?
C15 Ru1 C17 65.74(14) . . ?
C15 Ru1 C14 35.65(14) . . ?
C15 Ru1 C16 36.94(15) . . ?
C18 Ru1 Se1 91.71(10) . . ?
C18 Ru1 P1 117.47(10) . . ?
C18 Ru1 C17 37.34(13) . . ?
C18 Ru1 C14 67.05(13) . . ?
C18 Ru1 C15 78.35(14) . . ?
C18 Ru1 C16 66.18(14) . . ?
C18 Ru1 C19 37.92(14) . . ?
C16 Ru1 Se1 110.62(11) . . ?
C16 Ru1 P1 164.10(11) . . ?
C16 Ru1 C17 35.94(14) . . ?
C16 Ru1 C14 65.57(14) . . ?
C19 Ru1 Se1 122.28(10) . . ?
C19 Ru1 P1 95.64(10) . . ?
C19 Ru1 C17 67.28(14) . . ?
C19 Ru1 C14 36.92(14) . . ?
C19 Ru1 C15 65.68(13) . . ?
C19 Ru1 C16 78.34(14) . . ?
C8 Se1 Ru1 105.52(11) . . ?
C50 P1 Ru1 113.87(12) . . ?
C40 P1 Ru1 112.84(12) . . ?
C40 P1 C50 106.01(17) . . ?
C30 P1 Ru1 117.60(12) . . ?
C30 P1 C50 102.02(17) . . ?
C30 P1 C40 103.13(17) . . ?
F4 P2 F5 179.27(18) . . ?
F6 P2 F5 89.72(18) . . ?
F6 P2 F4 91.01(17) . . ?
F6 P2 F3 90.4(3) . . ?
F6 P2 F2 178.9(2) . . ?
F3 P2 F5 90.39(17) . . ?
F3 P2 F4 89.56(17) . . ?
F3 P2 F2 89.3(3) . . ?
F1 P2 F5 89.53(16) . . ?
F1 P2 F4 90.52(16) . . ?
F1 P2 F6 89.9(3) . . ?
F1 P2 F3 179.7(3) . . ?
F1 P2 F2 90.4(3) . . ?
F2 P2 F5 91.28(19) . . ?
F2 P2 F4 87.99(17) . . ?
C1 O1 Ru1 135.1(2) . . ?
C1 N2 C8 127.3(3) . . ?
O1 C1 N2 132.4(3) . . ?
O1 C1 C2 112.8(3) . . ?
N2 C1 C2 114.9(3) . . ?
C55 C50 P1 118.1(3) . . ?
C55 C50 C51 118.7(3) . . ?
C51 C50 P1 122.8(3) . . ?
C40 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C40 120.4(4) . . ?
N2 C8 Se1 128.3(3) . . ?
N1 C8 Se1 116.1(3) . . ?
N1 C8 N2 115.6(3) . . ?
C8 N1 C9 121.6(3) . . ?
C8 N1 C11 123.7(3) . . ?
C11 N1 C9 114.4(3) . . ?
C44 C40 P1 118.9(3) . . ?
C41 C40 P1 122.4(3) . . ?
C41 C40 C44 118.5(4) . . ?
C35 C30 P1 119.8(3) . . ?
C35 C30 C31 118.5(3) . . ?
C31 C30 P1 121.6(3) . . ?
C18 C17 Ru1 67.9(2) . . ?
C18 C17 C20 119.5(3) . . ?
C16 C17 Ru1 71.3(2) . . ?
C16 C17 C18 118.1(3) . . ?
C16 C17 C20 122.3(3) . . ?
C20 C17 Ru1 129.0(3) . . ?
C15 C14 Ru1 69.4(2) . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 C19 116.8(4) . . ?
C13 C14 Ru1 135.1(2) . . ?
C19 C14 Ru1 67.2(2) . . ?
C19 C14 C13 122.5(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 119.9(3) . . ?
C7 C2 C1 121.2(3) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
N1 C9 C10 112.6(4) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
N1 C11 C12 111.1(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C14 C15 Ru1 74.9(2) . . ?
C14 C15 C16 122.8(3) . . ?
C16 C15 Ru1 72.5(2) . . ?
C17 C18 Ru1 74.8(2) . . ?
C19 C18 Ru1 71.2(2) . . ?
C19 C18 C17 120.4(3) . . ?
C17 C16 Ru1 72.7(2) . . ?
C17 C16 C15 120.3(4) . . ?
C15 C16 Ru1 70.6(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 H4 121.3 . . ?
C50 C55 H55 119.5 . . ?
C50 C55 C54 121.1(3) . . ?
C54 C55 H55 119.5 . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 N3 118.1(4) . . ?
C6 C5 N3 118.2(4) . . ?
C14 C19 Ru1 75.9(2) . . ?
C18 C19 Ru1 70.9(2) . . ?
C18 C19 C14 121.1(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C55 C54 H54 120.2 . . ?
C53 C54 C55 119.6(4) . . ?
C53 C54 H54 120.2 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C17 C20 H20 107.0 . . ?
C17 C20 C22 110.0(3) . . ?
C22 C20 H20 107.0 . . ?
C21 C20 C17 113.5(4) . . ?
C21 C20 H20 107.0 . . ?
C21 C20 C22 112.0(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 C54 119.4(4) . . ?
C52 C53 H53 120.3 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 117.9(4) . . ?
C7 C6 H6 121.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.1(4) . . ?
C53 C52 H52 119.4 . . ?
O2 N3 C5 117.2(4) . . ?
O3 N3 C5 119.3(4) . . ?
O3 N3 O2 123.5(4) . . ?
C44 C43 H43 119.7 . . ?
C2DA C43 C44 120.6(4) . . ?
C2DA C43 H43 119.7 . . ?
C43 C2DA H2DA 120.2 . . ?
C43 C2DA C42 119.6(4) . . ?
C42 C2DA H2DA 120.2 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C41 C42 H42 119.8 . . ?
C2DA C42 C41 120.5(4) . . ?
C2DA C42 H42 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_date_sample_data_collection 2009-08-05
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_amse2
_database_code_depnum_ccdc_archive 'CCDC 1584128'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 N3 O3 Se'
_chemical_formula_sum            'C12 H15 N3 O3 Se'
_chemical_formula_weight         328.23
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_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                   6.9370(4)
_cell_length_b                   19.1712(10)
_cell_length_c                   10.1432(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.424(5)
_cell_angle_gamma                90
_cell_volume                     1346.53(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4994
_cell_measurement_theta_min      2.9156
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6192
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.552
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00   78.00   1.0000    5.1400
omega____ theta____ kappa____ phi______ frames
    -       18.1350   37.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00   -6.00   1.0000    5.1400
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  -37.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00   10.00   1.0000    5.1400
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  -77.0000  150.0000 100
;
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0094369531
_diffrn_orient_matrix_UB_12      -0.0073547085
_diffrn_orient_matrix_UB_13      0.0679087727
_diffrn_orient_matrix_UB_21      0.1009553948
_diffrn_orient_matrix_UB_22      -0.0057284775
_diffrn_orient_matrix_UB_23      0.0085304246
_diffrn_orient_matrix_UB_31      0.0143047044
_diffrn_orient_matrix_UB_32      0.0357715458
_diffrn_orient_matrix_UB_33      0.0152850600
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2180
_reflns_number_total             3149
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), N2(H2)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C)
;
_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
Se1 Se 1.11982(4) 0.09925(2) 0.46768(3) 0.03391(11) Uani 1 1 d . . . . .
N3 N 1.2946(3) 0.55927(12) 0.4209(2) 0.0312(6) Uani 1 1 d . . . . .
C3 C 1.1805(4) 0.39549(14) 0.5964(3) 0.0273(6) Uani 1 1 d . . . . .
H3 H 1.180081 0.378564 0.684425 0.033 Uiso 1 1 calc R . . . .
C2 C 1.1240(4) 0.35206(13) 0.4916(2) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.9388(4) 0.16796(13) 0.4537(2) 0.0220(6) Uani 1 1 d . . . . .
C4 C 1.2379(4) 0.46388(13) 0.5730(3) 0.0274(6) Uani 1 1 d . . . . .
H4 H 1.275674 0.494156 0.644056 0.033 Uiso 1 1 calc R . . . .
C1 C 1.0507(4) 0.28125(13) 0.5269(2) 0.0234(6) Uani 1 1 d . . . . .
C5 C 1.2381(4) 0.48616(13) 0.4449(3) 0.0244(6) Uani 1 1 d . . . . .
O2 O 1.3281(3) 0.59721(10) 0.5169(2) 0.0412(5) Uani 1 1 d . . . . .
C6 C 1.1857(4) 0.44452(13) 0.3378(2) 0.0265(6) Uani 1 1 d . . . . .
H6 H 1.189288 0.461758 0.250141 0.032 Uiso 1 1 calc R . . . .
O3 O 1.3072(4) 0.57797(11) 0.3071(2) 0.0538(7) Uani 1 1 d . . . . .
C7 C 1.1280(4) 0.37696(13) 0.3618(3) 0.0249(6) Uani 1 1 d . . . . .
H7 H 1.090683 0.347170 0.289921 0.030 Uiso 1 1 calc R . . . .
O1 O 1.0315(3) 0.26460(9) 0.64195(17) 0.0351(5) Uani 1 1 d . . . . .
N1 N 0.7533(3) 0.16074(10) 0.4657(2) 0.0212(5) Uani 1 1 d . . . . .
N2 N 1.0004(3) 0.23741(10) 0.4263(2) 0.0219(5) Uani 1 1 d . . . . .
H2 H 1.005509 0.251562 0.344029 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6136(4) 0.21965(13) 0.4542(3) 0.0270(6) Uani 1 1 d . . . . .
H9A H 0.674620 0.261839 0.494560 0.032 Uiso 1 1 calc R . . . .
H9B H 0.499419 0.208111 0.504055 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6684(4) 0.09187(13) 0.4892(3) 0.0264(6) Uani 1 1 d . . . . .
H11A H 0.753705 0.055152 0.456351 0.032 Uiso 1 1 calc R . . . .
H11B H 0.541792 0.088290 0.439152 0.032 Uiso 1 1 calc R . . . .
C12 C 0.6414(5) 0.07987(15) 0.6341(3) 0.0392(8) Uani 1 1 d . . . . .
H12A H 0.588972 0.033013 0.646552 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.551466 0.114649 0.665743 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.766151 0.084160 0.684072 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.5488(5) 0.23520(15) 0.3129(3) 0.0394(8) Uani 1 1 d . . . . .
H10A H 0.661525 0.246053 0.262810 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.460778 0.275220 0.310032 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.481933 0.194429 0.273925 0.059 Uiso 1 1 calc GR . . . .


_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
Se1 C8 1.820(3) . ?
N3 C5 1.479(3) . ?
N3 O2 1.226(3) . ?
N3 O3 1.217(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(3) . ?
C3 C4 1.395(4) . ?
C2 C1 1.500(4) . ?
C2 C7 1.402(3) . ?
C8 N1 1.307(3) . ?
C8 N2 1.431(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(4) . ?
C1 O1 1.225(3) . ?
C1 N2 1.351(3) . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
N1 C9 1.488(3) . ?
N1 C11 1.471(3) . ?
N2 H2 0.8800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O2 N3 C5 118.1(2) . . ?
O3 N3 C5 118.0(2) . . ?
O3 N3 O2 123.9(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C2 C1 116.4(2) . . ?
C3 C2 C7 119.6(2) . . ?
C7 C2 C1 123.9(2) . . ?
N1 C8 Se1 126.50(19) . . ?
N1 C8 N2 115.1(2) . . ?
N2 C8 Se1 118.42(19) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
O1 C1 C2 121.4(2) . . ?
O1 C1 N2 121.3(2) . . ?
N2 C1 C2 117.3(2) . . ?
C4 C5 N3 117.9(2) . . ?
C4 C5 C6 123.5(2) . . ?
C6 C5 N3 118.6(2) . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(2) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C8 N1 C9 123.5(2) . . ?
C8 N1 C11 121.1(2) . . ?
C11 N1 C9 115.4(2) . . ?
C8 N2 H2 120.0 . . ?
C1 N2 C8 119.9(2) . . ?
C1 N2 H2 120.0 . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
N1 C9 C10 112.4(2) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
N1 C11 C12 111.6(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_date_sample_data_collection 2009-08-11
_olex2_submission_special_instructions 'No special instructions were received'
