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

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

data_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 992195'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H29 Cl2 N3 O Ru S'
_chemical_formula_sum            'C29 H29 Cl2 N3 O Ru S'
_chemical_formula_weight         639.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'


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

_cell_length_a                   25.875(4)
_cell_length_b                   25.875(4)
_cell_length_c                   25.597(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     14842(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6745
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.29

_exptl_crystal_description       bulk
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5868
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24473
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5814
_reflns_number_gt                3741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5814
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.353688(15) 0.236030(14) 0.526717(11) 0.04208(13) Uani 1 1 d . . .
Cl1 Cl 0.42678(5) 0.27668(5) 0.59699(4) 0.0554(3) Uani 1 1 d . . .
Cl2 Cl 0.34305(6) 0.13821(5) 0.53805(4) 0.0667(3) Uani 1 1 d . . .
O1 O 0.45974(13) 0.31681(13) 0.44552(11) 0.0675(9) Uani 1 1 d . . .
N1 N 0.34588(13) 0.31382(13) 0.51511(11) 0.0362(7) Uani 1 1 d . . .
N2 N 0.29359(14) 0.22314(14) 0.58705(11) 0.0429(8) Uani 1 1 d . . .
N3 N 0.29045(14) 0.20821(15) 0.46753(12) 0.0456(8) Uani 1 1 d . . .
C1 C 0.38292(18) 0.45377(19) 0.56389(16) 0.0498(11) Uani 1 1 d . . .
C2 C 0.36234(19) 0.4268(2) 0.61354(17) 0.0604(12) Uani 1 1 d . . .
H2A H 0.3596 0.3903 0.6204 0.073 Uiso 1 1 calc R . .
C3 C 0.3464(2) 0.4533(3) 0.65150(19) 0.0785(15) Uani 1 1 d . . .
H3A H 0.3330 0.4346 0.6837 0.094 Uiso 1 1 calc R . .
C4 C 0.3502(3) 0.5089(3) 0.6421(2) 0.0916(19) Uani 1 1 d . . .
H4A H 0.3393 0.5267 0.6680 0.110 Uiso 1 1 calc R . .
C5 C 0.3693(2) 0.5354(2) 0.5966(2) 0.0835(17) Uani 1 1 d . . .
H5A H 0.3715 0.5720 0.5911 0.100 Uiso 1 1 calc R . .
C6 C 0.3865(2) 0.5104(2) 0.5556(2) 0.0595(12) Uani 1 1 d . . .
C7 C 0.4092(2) 0.5396(2) 0.5088(2) 0.0717(15) Uani 1 1 d . . .
H7A H 0.4109 0.5759 0.5033 0.086 Uiso 1 1 calc R . .
C8 C 0.4294(2) 0.51735(19) 0.46985(19) 0.0587(12) Uani 1 1 d . . .
C9 C 0.4561(2) 0.5507(2) 0.4226(2) 0.0788(16) Uani 1 1 d . . .
H9A H 0.4573 0.5868 0.4169 0.095 Uiso 1 1 calc R . .
C10 C 0.4790(2) 0.5298(3) 0.3870(2) 0.0860(18) Uani 1 1 d . . .
H10A H 0.4954 0.5513 0.3565 0.103 Uiso 1 1 calc R . .
C11 C 0.4787(2) 0.4763(2) 0.39489(19) 0.0699(14) Uani 1 1 d . . .
H11A H 0.4954 0.4631 0.3698 0.084 Uiso 1 1 calc R . .
C12 C 0.45449(18) 0.44355(19) 0.43816(16) 0.0545(11) Uani 1 1 d . . .
H12A H 0.4554 0.4084 0.4427 0.065 Uiso 1 1 calc R . .
C13 C 0.42717(18) 0.46164(17) 0.47773(16) 0.0475(11) Uani 1 1 d . . .
C14 C 0.40144(17) 0.42908(17) 0.52369(15) 0.0434(10) Uani 1 1 d . . .
C15 C 0.40066(16) 0.37015(15) 0.53320(14) 0.0405(9) Uani 1 1 d . . .
H15A H 0.4351 0.3725 0.5159 0.049 Uiso 1 1 calc R . .
H15B H 0.4054 0.3666 0.5704 0.049 Uiso 1 1 calc R . .
C16 C 0.29006(17) 0.30283(17) 0.54317(13) 0.0408(9) Uani 1 1 d . . .
H16A H 0.2939 0.3408 0.5529 0.049 Uiso 1 1 calc R . .
H16B H 0.2563 0.2830 0.5196 0.049 Uiso 1 1 calc R . .
C17 C 0.27823(17) 0.26572(17) 0.59086(14) 0.0434(10) Uani 1 1 d . . .
C18 C 0.25124(19) 0.2718(2) 0.63513(16) 0.0581(12) Uani 1 1 d . . .
H18A H 0.2411 0.3015 0.6370 0.070 Uiso 1 1 calc R . .
C19 C 0.2396(2) 0.2334(2) 0.67650(18) 0.0714(14) Uani 1 1 d . . .
H19A H 0.2215 0.2369 0.7067 0.086 Uiso 1 1 calc R . .
C20 C 0.2548(2) 0.1902(2) 0.67257(17) 0.0677(14) Uani 1 1 d . . .
H20A H 0.2470 0.1636 0.6999 0.081 Uiso 1 1 calc R . .
C21 C 0.2818(2) 0.18638(19) 0.62770(16) 0.0571(12) Uani 1 1 d . . .
H21A H 0.2924 0.1570 0.6255 0.068 Uiso 1 1 calc R . .
C22 C 0.33424(17) 0.31416(17) 0.45807(13) 0.0450(10) Uani 1 1 d . . .
H22A H 0.3192 0.3412 0.4511 0.054 Uiso 1 1 calc R . .
H22B H 0.3711 0.3281 0.4387 0.054 Uiso 1 1 calc R . .
C23 C 0.28995(17) 0.25321(17) 0.44089(14) 0.0421(10) Uani 1 1 d . . .
C24 C 0.25093(19) 0.2416(2) 0.39994(15) 0.0558(12) Uani 1 1 d . . .
H24A H 0.2503 0.2727 0.3823 0.067 Uiso 1 1 calc R . .
C25 C 0.2130(2) 0.1834(2) 0.38556(17) 0.0668(13) Uani 1 1 d . . .
H25A H 0.1874 0.1748 0.3573 0.080 Uiso 1 1 calc R . .
C26 C 0.2131(2) 0.1380(2) 0.41332(17) 0.0696(14) Uani 1 1 d . . .
H26A H 0.1870 0.0984 0.4045 0.084 Uiso 1 1 calc R . .
C27 C 0.2517(2) 0.15139(19) 0.45384(17) 0.0613(13) Uani 1 1 d . . .
H27A H 0.2514 0.1205 0.4726 0.074 Uiso 1 1 calc R . .
C28 C 0.4020(2) 0.2049(2) 0.41668(17) 0.0776(15) Uani 1 1 d . . .
H28A H 0.4356 0.2126 0.3953 0.116 Uiso 1 1 calc R . .
H28B H 0.3734 0.2092 0.3961 0.116 Uiso 1 1 calc R . .
H28C H 0.3839 0.1650 0.4302 0.116 Uiso 1 1 calc R . .
C29 C 0.4821(2) 0.2423(3) 0.49525(19) 0.0936(18) Uani 1 1 d . . .
H29B H 0.4636 0.2020 0.5078 0.140 Uiso 1 1 calc R . .
H29C H 0.5026 0.2693 0.5235 0.140 Uiso 1 1 calc R . .
H29A H 0.5102 0.2478 0.4683 0.140 Uiso 1 1 calc R . .
S1 S 0.42644(5) 0.25669(5) 0.46953(4) 0.0555(3) 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
Ru1 N3 2.077(3) . ?
Ru1 N2 2.097(3) . ?
Ru1 N1 2.142(3) . ?
Ru1 S1 2.2284(12) . ?
Ru1 Cl2 2.4227(11) . ?
Ru1 Cl1 2.4350(11) . ?
O1 S1 1.483(3) . ?
N1 C22 1.492(4) . ?
N1 C16 1.507(4) . ?
N1 C15 1.511(4) . ?
N2 C21 1.338(5) . ?
N2 C17 1.349(5) . ?
N3 C27 1.347(5) . ?
N3 C23 1.355(5) . ?
C1 C14 1.415(5) . ?
C1 C2 1.419(6) . ?
C1 C6 1.437(6) . ?
C2 C3 1.366(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.413(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.316(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.416(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(6) . ?
C7 C8 1.378(6) . ?
C7 H7A 0.9300 . ?
C8 C13 1.428(6) . ?
C8 C9 1.444(6) . ?
C9 C10 1.340(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.344(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.441(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.406(5) . ?
C14 C15 1.534(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.487(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.381(5) . ?
C18 C19 1.380(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.362(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.374(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.479(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.380(5) . ?
C24 C25 1.374(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.373(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.360(6) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 S1 1.783(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 S1 1.785(5) . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29A 0.9600 . ?

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
N3 Ru1 N2 95.11(12) . . ?
N3 Ru1 N1 78.25(12) . . ?
N2 Ru1 N1 80.83(11) . . ?
N3 Ru1 S1 91.64(9) . . ?
N2 Ru1 S1 172.94(9) . . ?
N1 Ru1 S1 98.55(8) . . ?
N3 Ru1 Cl2 93.84(9) . . ?
N2 Ru1 Cl2 93.32(9) . . ?
N1 Ru1 Cl2 169.61(8) . . ?
S1 Ru1 Cl2 88.30(4) . . ?
N3 Ru1 Cl1 174.73(9) . . ?
N2 Ru1 Cl1 83.03(9) . . ?
N1 Ru1 Cl1 96.57(8) . . ?
S1 Ru1 Cl1 90.07(4) . . ?
Cl2 Ru1 Cl1 91.19(4) . . ?
C22 N1 C16 106.9(3) . . ?
C22 N1 C15 112.9(3) . . ?
C16 N1 C15 112.6(3) . . ?
C22 N1 Ru1 104.8(2) . . ?
C16 N1 Ru1 106.8(2) . . ?
C15 N1 Ru1 112.4(2) . . ?
C21 N2 C17 118.0(3) . . ?
C21 N2 Ru1 124.9(3) . . ?
C17 N2 Ru1 114.9(2) . . ?
C27 N3 C23 119.0(3) . . ?
C27 N3 Ru1 126.5(3) . . ?
C23 N3 Ru1 114.4(3) . . ?
C14 C1 C2 123.9(4) . . ?
C14 C1 C6 119.3(4) . . ?
C2 C1 C6 116.8(4) . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 C1 118.6(4) . . ?
C5 C6 C1 118.8(5) . . ?
C8 C7 C6 123.1(4) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C7 C8 C13 119.1(4) . . ?
C7 C8 C9 121.6(5) . . ?
C13 C8 C9 119.1(5) . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 121.2(5) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C8 119.4(4) . . ?
C14 C13 C12 123.8(4) . . ?
C8 C13 C12 116.7(4) . . ?
C13 C14 C1 120.2(4) . . ?
C13 C14 C15 119.7(3) . . ?
C1 C14 C15 119.6(4) . . ?
N1 C15 C14 116.7(3) . . ?
N1 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 N1 112.4(3) . . ?
C17 C16 H16A 109.1 . . ?
N1 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 C18 121.7(4) . . ?
N2 C17 C16 114.7(3) . . ?
C18 C17 C16 123.5(4) . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
N2 C21 C20 122.8(4) . . ?
N2 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
C23 C22 N1 109.6(3) . . ?
C23 C22 H22A 109.7 . . ?
N1 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
N1 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N3 C23 C24 121.0(4) . . ?
N3 C23 C22 115.6(3) . . ?
C24 C23 C22 123.4(4) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
N3 C27 C26 121.8(4) . . ?
N3 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
O1 S1 C28 106.0(2) . . ?
O1 S1 C29 105.4(2) . . ?
C28 S1 C29 98.2(2) . . ?
O1 S1 Ru1 120.13(12) . . ?
C28 S1 Ru1 112.25(17) . . ?
C29 S1 Ru1 112.39(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ru1 N1 C22 -33.8(2) . . . . ?
N2 Ru1 N1 C22 -131.0(2) . . . . ?
S1 Ru1 N1 C22 56.1(2) . . . . ?
Cl2 Ru1 N1 C22 -74.8(5) . . . . ?
Cl1 Ru1 N1 C22 147.1(2) . . . . ?
N3 Ru1 N1 C16 79.3(2) . . . . ?
N2 Ru1 N1 C16 -17.9(2) . . . . ?
S1 Ru1 N1 C16 169.23(19) . . . . ?
Cl2 Ru1 N1 C16 38.4(6) . . . . ?
Cl1 Ru1 N1 C16 -99.7(2) . . . . ?
N3 Ru1 N1 C15 -156.8(2) . . . . ?
N2 Ru1 N1 C15 106.0(2) . . . . ?
S1 Ru1 N1 C15 -66.9(2) . . . . ?
Cl2 Ru1 N1 C15 162.3(3) . . . . ?
Cl1 Ru1 N1 C15 24.2(2) . . . . ?
N3 Ru1 N2 C21 120.2(3) . . . . ?
N1 Ru1 N2 C21 -162.6(3) . . . . ?
S1 Ru1 N2 C21 -77.1(8) . . . . ?
Cl2 Ru1 N2 C21 26.0(3) . . . . ?
Cl1 Ru1 N2 C21 -64.8(3) . . . . ?
N3 Ru1 N2 C17 -76.9(3) . . . . ?
N1 Ru1 N2 C17 0.3(3) . . . . ?
S1 Ru1 N2 C17 85.8(8) . . . . ?
Cl2 Ru1 N2 C17 -171.1(3) . . . . ?
Cl1 Ru1 N2 C17 98.1(3) . . . . ?
N2 Ru1 N3 C27 -81.2(4) . . . . ?
N1 Ru1 N3 C27 -160.7(4) . . . . ?
S1 Ru1 N3 C27 100.9(3) . . . . ?
Cl2 Ru1 N3 C27 12.5(3) . . . . ?
Cl1 Ru1 N3 C27 -150.2(8) . . . . ?
N2 Ru1 N3 C23 99.2(3) . . . . ?
N1 Ru1 N3 C23 19.7(3) . . . . ?
S1 Ru1 N3 C23 -78.7(3) . . . . ?
Cl2 Ru1 N3 C23 -167.1(3) . . . . ?
Cl1 Ru1 N3 C23 30.2(12) . . . . ?
C14 C1 C2 C3 178.3(4) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C7 -176.8(5) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C14 C1 C6 C7 -1.3(6) . . . . ?
C2 C1 C6 C7 176.7(4) . . . . ?
C14 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C5 C6 C7 C8 176.1(4) . . . . ?
C1 C6 C7 C8 -1.0(7) . . . . ?
C6 C7 C8 C13 -0.1(7) . . . . ?
C6 C7 C8 C9 -176.3(4) . . . . ?
C7 C8 C9 C10 175.4(5) . . . . ?
C13 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C7 C8 C13 C14 3.5(6) . . . . ?
C9 C8 C13 C14 179.8(4) . . . . ?
C7 C8 C13 C12 -173.7(4) . . . . ?
C9 C8 C13 C12 2.6(6) . . . . ?
C11 C12 C13 C14 -179.8(4) . . . . ?
C11 C12 C13 C8 -2.7(6) . . . . ?
C8 C13 C14 C1 -5.8(6) . . . . ?
C12 C13 C14 C1 171.2(4) . . . . ?
C8 C13 C14 C15 -178.1(3) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C2 C1 C14 C13 -173.2(4) . . . . ?
C6 C1 C14 C13 4.7(6) . . . . ?
C2 C1 C14 C15 -0.9(6) . . . . ?
C6 C1 C14 C15 177.0(3) . . . . ?
C22 N1 C15 C14 58.2(4) . . . . ?
C16 N1 C15 C14 -63.0(4) . . . . ?
Ru1 N1 C15 C14 176.4(3) . . . . ?
C13 C14 C15 N1 -92.5(4) . . . . ?
C1 C14 C15 N1 95.2(4) . . . . ?
C22 N1 C16 C17 144.4(3) . . . . ?
C15 N1 C16 C17 -91.1(3) . . . . ?
Ru1 N1 C16 C17 32.7(3) . . . . ?
C21 N2 C17 C18 0.1(6) . . . . ?
Ru1 N2 C17 C18 -164.1(3) . . . . ?
C21 N2 C17 C16 -177.2(3) . . . . ?
Ru1 N2 C17 C16 18.6(4) . . . . ?
N1 C16 C17 N2 -35.2(5) . . . . ?
N1 C16 C17 C18 147.6(4) . . . . ?
N2 C17 C18 C19 -0.1(7) . . . . ?
C16 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C17 N2 C21 C20 0.3(6) . . . . ?
Ru1 N2 C21 C20 162.7(3) . . . . ?
C19 C20 C21 N2 -0.6(7) . . . . ?
C16 N1 C22 C23 -69.5(4) . . . . ?
C15 N1 C22 C23 166.2(3) . . . . ?
Ru1 N1 C22 C23 43.6(3) . . . . ?
C27 N3 C23 C24 -0.6(6) . . . . ?
Ru1 N3 C23 C24 179.0(3) . . . . ?
C27 N3 C23 C22 -179.4(4) . . . . ?
Ru1 N3 C23 C22 0.2(4) . . . . ?
N1 C22 C23 N3 -30.6(5) . . . . ?
N1 C22 C23 C24 150.6(4) . . . . ?
N3 C23 C24 C25 -1.3(6) . . . . ?
C22 C23 C24 C25 177.4(4) . . . . ?
C23 C24 C25 C26 2.3(7) . . . . ?
C24 C25 C26 C27 -1.5(7) . . . . ?
C23 N3 C27 C26 1.5(6) . . . . ?
Ru1 N3 C27 C26 -178.1(3) . . . . ?
C25 C26 C27 N3 -0.4(7) . . . . ?
N3 Ru1 S1 O1 89.39(18) . . . . ?
N2 Ru1 S1 O1 -73.4(7) . . . . ?
N1 Ru1 S1 O1 11.02(17) . . . . ?
Cl2 Ru1 S1 O1 -176.82(15) . . . . ?
Cl1 Ru1 S1 O1 -85.63(15) . . . . ?
N3 Ru1 S1 C28 -36.2(2) . . . . ?
N2 Ru1 S1 C28 161.0(7) . . . . ?
N1 Ru1 S1 C28 -114.6(2) . . . . ?
Cl2 Ru1 S1 C28 57.60(18) . . . . ?
Cl1 Ru1 S1 C28 148.80(18) . . . . ?
N3 Ru1 S1 C29 -145.8(2) . . . . ?
N2 Ru1 S1 C29 51.4(8) . . . . ?
N1 Ru1 S1 C29 135.9(2) . . . . ?
Cl2 Ru1 S1 C29 -52.0(2) . . . . ?
Cl1 Ru1 S1 C29 39.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.088



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 1274 351 ' '
2 0.333 0.667 -0.087 1282 351 ' '
3 0.667 0.333 0.064 1282 351 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1003395'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 Cl F6 N3 P Pt'
_chemical_formula_weight         764.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2692(3)
_cell_length_b                   11.1553(4)
_cell_length_c                   14.9524(6)
_cell_angle_alpha                72.1550(10)
_cell_angle_beta                 81.8100(10)
_cell_angle_gamma                83.2980(10)
_cell_volume                     1295.63(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7385
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.38

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.2200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    5.647
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10869
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         28.39
_reflns_number_total             6462
_reflns_number_gt                5937
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.9990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6462
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.066063(13) 1.088439(11) 0.092490(8) 0.03000(5) Uani 1 1 d . . .
N1 N -0.1541(3) 1.0299(3) 0.16188(19) 0.0293(5) Uani 1 1 d . . .
N3 N -0.0669(3) 1.2438(3) 0.0251(2) 0.0323(6) Uani 1 1 d . . .
N2 N 0.1516(4) 0.9148(3) 0.1633(2) 0.0364(6) Uani 1 1 d . . .
C3 C 0.2477(7) 1.1864(7) 0.3009(4) 0.0732(16) Uani 1 1 d . . .
H3A H 0.2824 1.2666 0.2637 0.088 Uiso 1 1 calc R . .
C11 C -0.3550(9) 0.7107(6) 0.4501(4) 0.0827(18) Uani 1 1 d . . .
H11A H -0.4594 0.6844 0.4484 0.099 Uiso 1 1 calc R . .
C9 C -0.1009(10) 0.6692(6) 0.5187(4) 0.087(2) Uani 1 1 d . . .
H9A H -0.0308 0.6154 0.5619 0.104 Uiso 1 1 calc R . .
C10 C -0.2476(12) 0.6313(7) 0.5105(5) 0.098(2) Uani 1 1 d . . .
H10A H -0.2772 0.5492 0.5467 0.117 Uiso 1 1 calc R . .
C12 C -0.3115(6) 0.8245(5) 0.3943(3) 0.0571(11) Uani 1 1 d . . .
H12A H -0.3861 0.8765 0.3531 0.069 Uiso 1 1 calc R . .
C2 C 0.1030(6) 1.1497(5) 0.2882(3) 0.0516(10) Uani 1 1 d . . .
H2A H 0.0387 1.2045 0.2421 0.062 Uiso 1 1 calc R . .
C23 C 0.3491(6) 0.7511(5) 0.2290(4) 0.0608(12) Uani 1 1 d . . .
H23A H 0.4598 0.7230 0.2392 0.073 Uiso 1 1 calc R . .
C20 C -0.2296(4) 1.2284(3) 0.0399(2) 0.0347(7) Uani 1 1 d . . .
C14 C -0.1016(4) 0.9864(3) 0.3331(2) 0.0356(7) Uani 1 1 d . . .
C1 C 0.0469(5) 1.0301(4) 0.3432(3) 0.0426(8) Uani 1 1 d . . .
C26 C 0.0318(4) 0.8362(3) 0.2004(2) 0.0356(7) Uani 1 1 d . . .
C15 C -0.2008(4) 1.0614(3) 0.2551(2) 0.0365(7) Uani 1 1 d . . .
H15A H -0.1885 1.1523 0.2438 0.044 Uiso 1 1 calc R . .
H15B H -0.3178 1.0471 0.2763 0.044 Uiso 1 1 calc R . .
C4 C 0.3459(6) 1.1073(9) 0.3682(5) 0.088(2) Uani 1 1 d . . .
H4A H 0.4478 1.1332 0.3750 0.105 Uiso 1 1 calc R . .
C27 C -0.1372(4) 0.8898(3) 0.1755(3) 0.0361(7) Uani 1 1 d . . .
H27A H -0.2202 0.8482 0.2267 0.043 Uiso 1 1 calc R . .
H27B H -0.1563 0.8732 0.1166 0.043 Uiso 1 1 calc R . .
C13 C -0.1552(5) 0.8709(4) 0.3945(3) 0.0450(9) Uani 1 1 d . . .
C18 C -0.2857(6) 1.4377(4) -0.0588(3) 0.0510(10) Uani 1 1 d . . .
H18A H -0.3610 1.5044 -0.0881 0.061 Uiso 1 1 calc R . .
C21 C -0.2786(4) 1.0980(3) 0.0955(3) 0.0381(7) Uani 1 1 d . . .
H21A H -0.3871 1.1045 0.1323 0.046 Uiso 1 1 calc R . .
H21B H -0.2880 1.0491 0.0515 0.046 Uiso 1 1 calc R . .
C25 C 0.0668(6) 0.7120(4) 0.2524(3) 0.0500(10) Uani 1 1 d . . .
H25A H -0.0187 0.6572 0.2786 0.060 Uiso 1 1 calc R . .
C19 C -0.3411(5) 1.3246(4) -0.0005(3) 0.0455(9) Uani 1 1 d . . .
H19A H -0.4551 1.3134 0.0117 0.055 Uiso 1 1 calc R . .
C16 C -0.0148(5) 1.3544(4) -0.0306(3) 0.0400(8) Uani 1 1 d . . .
H16A H 0.0992 1.3654 -0.0405 0.048 Uiso 1 1 calc R . .
C17 C -0.1209(6) 1.4524(4) -0.0741(3) 0.0482(9) Uani 1 1 d . . .
H17A H -0.0805 1.5294 -0.1141 0.058 Uiso 1 1 calc R . .
C6 C 0.1469(6) 0.9502(5) 0.4129(3) 0.0571(12) Uani 1 1 d . . .
C8 C -0.0533(7) 0.7918(5) 0.4609(3) 0.0583(12) Uani 1 1 d . . .
C7 C 0.0960(7) 0.8334(6) 0.4683(3) 0.0691(16) Uani 1 1 d . . .
H7A H 0.1647 0.7802 0.5126 0.083 Uiso 1 1 calc R . .
C22 C 0.3089(5) 0.8728(4) 0.1780(3) 0.0498(10) Uani 1 1 d . . .
H22A H 0.3929 0.9291 0.1523 0.060 Uiso 1 1 calc R . .
C24 C 0.2259(7) 0.6695(5) 0.2657(4) 0.0644(13) Uani 1 1 d . . .
H24A H 0.2521 0.5841 0.3000 0.077 Uiso 1 1 calc R . .
C5 C 0.2962(6) 0.9956(8) 0.4226(4) 0.0772(19) Uani 1 1 d . . .
H5A H 0.3622 0.9447 0.4694 0.093 Uiso 1 1 calc R . .
Cl1 Cl 0.31763(11) 1.15312(10) 0.01617(7) 0.0465(2) Uani 1 1 d . . .
P1 P 0.68652(14) 0.44105(11) 0.26178(9) 0.0542(3) Uani 1 1 d . . .
F3 F 0.6871(5) 0.3037(3) 0.3327(3) 0.0889(10) Uani 1 1 d . . .
F6 F 0.6962(7) 0.5778(4) 0.1952(4) 0.175(3) Uani 1 1 d . . .
F4 F 0.8521(7) 0.4537(6) 0.2967(5) 0.156(2) Uani 1 1 d . . .
F1 F 0.5269(6) 0.4241(8) 0.2319(5) 0.202(4) Uani 1 1 d . . .
F5 F 0.7946(6) 0.3901(4) 0.1831(3) 0.1061(13) Uani 1 1 d . . .
F2 F 0.5832(8) 0.4921(5) 0.3403(4) 0.154(3) 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
Pt1 N2 2.003(3) . ?
Pt1 N3 2.007(3) . ?
Pt1 N1 2.035(3) . ?
Pt1 Cl1 2.3065(9) . ?
N1 C21 1.506(4) . ?
N1 C27 1.506(4) . ?
N1 C15 1.527(4) . ?
N3 C16 1.340(5) . ?
N3 C20 1.354(4) . ?
N2 C26 1.343(5) . ?
N2 C22 1.355(5) . ?
C3 C2 1.365(7) . ?
C3 C4 1.404(10) . ?
C3 H3A 0.9500 . ?
C11 C12 1.346(7) . ?
C11 C10 1.394(11) . ?
C11 H11A 0.9500 . ?
C9 C10 1.363(11) . ?
C9 C8 1.440(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.447(7) . ?
C12 H12A 0.9500 . ?
C2 C1 1.426(6) . ?
C2 H2A 0.9500 . ?
C23 C22 1.366(6) . ?
C23 C24 1.385(8) . ?
C23 H23A 0.9500 . ?
C20 C19 1.377(5) . ?
C20 C21 1.508(5) . ?
C14 C13 1.412(5) . ?
C14 C1 1.417(5) . ?
C14 C15 1.498(5) . ?
C1 C6 1.438(6) . ?
C26 C25 1.385(5) . ?
C26 C27 1.506(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C4 C5 1.337(10) . ?
C4 H4A 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C13 C8 1.415(6) . ?
C18 C17 1.370(6) . ?
C18 C19 1.381(6) . ?
C18 H18A 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C25 C24 1.366(7) . ?
C25 H25A 0.9500 . ?
C19 H19A 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C6 C7 1.388(8) . ?
C6 C5 1.429(8) . ?
C8 C7 1.399(8) . ?
C7 H7A 0.9500 . ?
C22 H22A 0.9500 . ?
C24 H24A 0.9500 . ?
C5 H5A 0.9500 . ?
P1 F1 1.501(4) . ?
P1 F6 1.549(4) . ?
P1 F2 1.564(5) . ?
P1 F4 1.569(5) . ?
P1 F5 1.580(4) . ?
P1 F3 1.574(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N3 167.04(12) . . ?
N2 Pt1 N1 83.87(12) . . ?
N3 Pt1 N1 84.48(11) . . ?
N2 Pt1 Cl1 95.41(9) . . ?
N3 Pt1 Cl1 96.30(9) . . ?
N1 Pt1 Cl1 179.03(8) . . ?
C21 N1 C27 112.2(3) . . ?
C21 N1 C15 108.5(3) . . ?
C27 N1 C15 112.3(3) . . ?
C21 N1 Pt1 105.4(2) . . ?
C27 N1 Pt1 103.7(2) . . ?
C15 N1 Pt1 114.5(2) . . ?
C16 N3 C20 118.9(3) . . ?
C16 N3 Pt1 128.6(2) . . ?
C20 N3 Pt1 112.5(2) . . ?
C26 N2 C22 119.7(3) . . ?
C26 N2 Pt1 112.5(2) . . ?
C22 N2 Pt1 127.8(3) . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C11 C12 C13 122.5(6) . . ?
C11 C12 H12A 118.7 . . ?
C13 C12 H12A 118.7 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
N3 C20 C19 121.1(3) . . ?
N3 C20 C21 116.1(3) . . ?
C19 C20 C21 122.5(3) . . ?
C13 C14 C1 120.5(4) . . ?
C13 C14 C15 119.6(3) . . ?
C1 C14 C15 119.9(3) . . ?
C6 C1 C14 118.5(4) . . ?
C6 C1 C2 117.9(4) . . ?
C14 C1 C2 123.6(4) . . ?
N2 C26 C25 121.0(4) . . ?
N2 C26 C27 115.5(3) . . ?
C25 C26 C27 123.3(4) . . ?
C14 C15 N1 114.6(3) . . ?
C14 C15 H15A 108.6 . . ?
N1 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
N1 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C26 C27 N1 109.9(3) . . ?
C26 C27 H27A 109.7 . . ?
N1 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
N1 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C8 C13 C14 120.1(4) . . ?
C8 C13 C12 115.9(4) . . ?
C14 C13 C12 124.0(4) . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
N1 C21 C20 110.7(3) . . ?
N1 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
N3 C16 C17 122.2(4) . . ?
N3 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C7 C6 C1 119.6(5) . . ?
C7 C6 C5 122.4(5) . . ?
C1 C6 C5 118.0(5) . . ?
C7 C8 C13 118.9(4) . . ?
C7 C8 C9 120.5(5) . . ?
C13 C8 C9 120.6(6) . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
N2 C22 C23 121.3(4) . . ?
N2 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
F1 P1 F6 93.8(4) . . ?
F1 P1 F2 87.2(5) . . ?
F6 P1 F2 90.2(3) . . ?
F1 P1 F4 177.6(4) . . ?
F6 P1 F4 88.6(4) . . ?
F2 P1 F4 92.1(4) . . ?
F1 P1 F5 94.1(4) . . ?
F6 P1 F5 89.7(3) . . ?
F2 P1 F5 178.7(4) . . ?
F4 P1 F5 86.6(3) . . ?
F1 P1 F3 90.2(3) . . ?
F6 P1 F3 176.0(3) . . ?
F2 P1 F3 89.4(2) . . ?
F4 P1 F3 87.5(3) . . ?
F5 P1 F3 90.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Pt1 N1 C21 -148.3(2) . . . . ?
N3 Pt1 N1 C21 26.0(2) . . . . ?
Cl1 Pt1 N1 C21 170(5) . . . . ?
N2 Pt1 N1 C27 -30.1(2) . . . . ?
N3 Pt1 N1 C27 144.2(2) . . . . ?
Cl1 Pt1 N1 C27 -72(5) . . . . ?
N2 Pt1 N1 C15 92.6(2) . . . . ?
N3 Pt1 N1 C15 -93.1(2) . . . . ?
Cl1 Pt1 N1 C15 51(5) . . . . ?
N2 Pt1 N3 C16 -165.9(4) . . . . ?
N1 Pt1 N3 C16 168.1(3) . . . . ?
Cl1 Pt1 N3 C16 -11.3(3) . . . . ?
N2 Pt1 N3 C20 13.3(6) . . . . ?
N1 Pt1 N3 C20 -12.7(2) . . . . ?
Cl1 Pt1 N3 C20 167.9(2) . . . . ?
N3 Pt1 N2 C26 -10.6(6) . . . . ?
N1 Pt1 N2 C26 15.5(2) . . . . ?
Cl1 Pt1 N2 C26 -165.2(2) . . . . ?
N3 Pt1 N2 C22 170.8(4) . . . . ?
N1 Pt1 N2 C22 -163.1(3) . . . . ?
Cl1 Pt1 N2 C22 16.3(3) . . . . ?
C8 C9 C10 C11 -2.5(11) . . . . ?
C12 C11 C10 C9 3.8(11) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C4 C3 C2 C1 0.3(7) . . . . ?
C16 N3 C20 C19 -0.7(5) . . . . ?
Pt1 N3 C20 C19 -180.0(3) . . . . ?
C16 N3 C20 C21 174.3(3) . . . . ?
Pt1 N3 C20 C21 -5.0(4) . . . . ?
C13 C14 C1 C6 4.3(5) . . . . ?
C15 C14 C1 C6 -174.1(3) . . . . ?
C13 C14 C1 C2 -175.4(4) . . . . ?
C15 C14 C1 C2 6.1(5) . . . . ?
C3 C2 C1 C6 0.5(6) . . . . ?
C3 C2 C1 C14 -179.7(4) . . . . ?
C22 N2 C26 C25 -0.9(5) . . . . ?
Pt1 N2 C26 C25 -179.6(3) . . . . ?
C22 N2 C26 C27 -176.7(3) . . . . ?
Pt1 N2 C26 C27 4.6(4) . . . . ?
C13 C14 C15 N1 -90.2(4) . . . . ?
C1 C14 C15 N1 88.3(4) . . . . ?
C21 N1 C15 C14 171.8(3) . . . . ?
C27 N1 C15 C14 47.2(4) . . . . ?
Pt1 N1 C15 C14 -70.8(3) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
N2 C26 C27 N1 -31.1(4) . . . . ?
C25 C26 C27 N1 153.3(3) . . . . ?
C21 N1 C27 C26 153.1(3) . . . . ?
C15 N1 C27 C26 -84.4(3) . . . . ?
Pt1 N1 C27 C26 39.8(3) . . . . ?
C1 C14 C13 C8 -6.2(5) . . . . ?
C15 C14 C13 C8 172.3(3) . . . . ?
C1 C14 C13 C12 174.6(4) . . . . ?
C15 C14 C13 C12 -6.9(5) . . . . ?
C11 C12 C13 C8 -3.1(7) . . . . ?
C11 C12 C13 C14 176.1(5) . . . . ?
C27 N1 C21 C20 -147.0(3) . . . . ?
C15 N1 C21 C20 88.3(3) . . . . ?
Pt1 N1 C21 C20 -34.8(3) . . . . ?
N3 C20 C21 N1 27.6(4) . . . . ?
C19 C20 C21 N1 -157.4(3) . . . . ?
N2 C26 C25 C24 -0.2(6) . . . . ?
C27 C26 C25 C24 175.2(4) . . . . ?
N3 C20 C19 C18 1.6(6) . . . . ?
C21 C20 C19 C18 -173.1(4) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C20 N3 C16 C17 -0.6(5) . . . . ?
Pt1 N3 C16 C17 178.5(3) . . . . ?
C19 C18 C17 C16 -0.2(7) . . . . ?
N3 C16 C17 C18 1.0(6) . . . . ?
C14 C1 C6 C7 -0.2(6) . . . . ?
C2 C1 C6 C7 179.6(4) . . . . ?
C14 C1 C6 C5 -179.8(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C14 C13 C8 C7 3.8(6) . . . . ?
C12 C13 C8 C7 -176.9(4) . . . . ?
C14 C13 C8 C9 -174.9(4) . . . . ?
C12 C13 C8 C9 4.4(6) . . . . ?
C10 C9 C8 C7 179.5(6) . . . . ?
C10 C9 C8 C13 -1.7(9) . . . . ?
C13 C8 C7 C6 0.3(7) . . . . ?
C9 C8 C7 C6 179.1(5) . . . . ?
C1 C6 C7 C8 -2.1(7) . . . . ?
C5 C6 C7 C8 177.4(4) . . . . ?
C26 N2 C22 C23 0.8(6) . . . . ?
Pt1 N2 C22 C23 179.3(3) . . . . ?
C24 C23 C22 N2 0.5(8) . . . . ?
C26 C25 C24 C23 1.5(7) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C7 C6 C5 C4 179.0(5) . . . . ?
C1 C6 C5 C4 -1.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1004587'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 Cl2 Cu N3 O'
_chemical_formula_weight         541.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.6261(8)
_cell_length_b                   14.7505(6)
_cell_length_c                   8.7896(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2674.19(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2251
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      19.90

_exptl_crystal_description       prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        none
_diffrn_reflns_number            20090
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4453
_reflns_number_gt                4101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0882P)²+1.0676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(17)
_refine_ls_number_reflns         4453
_refine_ls_number_parameters     317
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28650(2) 0.04326(2) 0.49840(6) 0.02981(18) Uani 1 1 d . . .
C1 C 0.5058(2) 0.2079(3) 0.5198(7) 0.0485(11) Uani 1 1 d . . .
H1A H 0.4643 0.2101 0.5606 0.058 Uiso 1 1 calc R . .
C2 C 0.5389(3) 0.2864(3) 0.5016(10) 0.0648(14) Uani 1 1 d . . .
H2A H 0.5200 0.3409 0.5308 0.078 Uiso 1 1 calc R . .
C3 C 0.6018(3) 0.2864(4) 0.4391(8) 0.0691(18) Uani 1 1 d . . .
H3A H 0.6234 0.3409 0.4232 0.083 Uiso 1 1 calc R . .
C4 C 0.6303(3) 0.2081(4) 0.4026(7) 0.0579(14) Uani 1 1 d . . .
H4A H 0.6721 0.2087 0.3628 0.069 Uiso 1 1 calc R . .
C5 C 0.5979(2) 0.1234(4) 0.4236(6) 0.0436(11) Uani 1 1 d . . .
C6 C 0.6294(2) 0.0395(3) 0.3953(6) 0.0467(13) Uani 1 1 d . . .
H6A H 0.6717 0.0399 0.3584 0.056 Uiso 1 1 calc R . .
C7 C 0.5993(2) -0.0423(3) 0.4208(6) 0.0411(11) Uani 1 1 d . . .
C8 C 0.6335(2) -0.1239(4) 0.3967(6) 0.0526(13) Uani 1 1 d . . .
H8A H 0.6767 -0.1219 0.3665 0.063 Uiso 1 1 calc R . .
C9 C 0.6039(3) -0.2051(4) 0.4171(8) 0.0644(17) Uani 1 1 d . . .
H9A H 0.6261 -0.2585 0.3953 0.077 Uiso 1 1 calc R . .
C10 C 0.5393(3) -0.2086(3) 0.4714(8) 0.0616(17) Uani 1 1 d . . .
H10A H 0.5201 -0.2645 0.4907 0.074 Uiso 1 1 calc R . .
C11 C 0.5050(2) -0.1311(3) 0.4959(7) 0.0461(10) Uani 1 1 d . . .
H11A H 0.4625 -0.1351 0.5304 0.055 Uiso 1 1 calc R . .
C12 C 0.5327(2) -0.0443(3) 0.4700(5) 0.0358(10) Uani 1 1 d . . .
C13 C 0.49863(18) 0.0385(2) 0.4926(6) 0.0326(9) Uani 1 1 d . . .
C14 C 0.53229(19) 0.1220(3) 0.4789(5) 0.0365(9) Uani 1 1 d . . .
C15 C 0.4272(2) 0.0376(2) 0.5358(5) 0.0307(10) Uani 1 1 d . . .
H15A H 0.4188 -0.0167 0.5948 0.037 Uiso 1 1 calc R . .
H15B H 0.4188 0.0892 0.6013 0.037 Uiso 1 1 calc R . .
C16 C 0.3804(2) -0.0419(2) 0.3110(5) 0.0329(9) Uani 1 1 d . . .
H16A H 0.4248 -0.0599 0.2907 0.039 Uiso 1 1 calc R . .
H16B H 0.3593 -0.0299 0.2145 0.039 Uiso 1 1 calc R . .
C17 C 0.34542(19) -0.1170(3) 0.3932(5) 0.0329(9) Uani 1 1 d . . .
C18 C 0.3590(3) -0.2080(3) 0.3657(6) 0.0474(13) Uani 1 1 d . . .
H18A H 0.3911 -0.2251 0.2971 0.057 Uiso 1 1 calc R . .
C19 C 0.3224(3) -0.2731(3) 0.4453(7) 0.0556(15) Uani 1 1 d . . .
H19A H 0.3305 -0.3346 0.4315 0.067 Uiso 1 1 calc R . .
C20 C 0.2748(3) -0.2452(3) 0.5434(7) 0.0554(15) Uani 1 1 d . . .
H20A H 0.2501 -0.2874 0.5968 0.066 Uiso 1 1 calc R . .
C21 C 0.2640(2) -0.1544(3) 0.5616(6) 0.0445(11) Uani 1 1 d . . .
H21A H 0.2310 -0.1357 0.6266 0.053 Uiso 1 1 calc R . .
C22 C 0.3836(2) 0.1243(3) 0.3134(5) 0.0349(9) Uani 1 1 d . . .
H22A H 0.3621 0.1152 0.2164 0.042 Uiso 1 1 calc R . .
H22B H 0.4286 0.1394 0.2939 0.042 Uiso 1 1 calc R . .
C23 C 0.3508(2) 0.2016(3) 0.4001(5) 0.0350(9) Uani 1 1 d . . .
C24 C 0.3652(3) 0.2920(3) 0.3741(7) 0.0507(13) Uani 1 1 d . . .
H24A H 0.3960 0.3088 0.3021 0.061 Uiso 1 1 calc R . .
C25 C 0.3324(3) 0.3565(3) 0.4585(7) 0.0619(17) Uani 1 1 d . . .
H25A H 0.3411 0.4177 0.4431 0.074 Uiso 1 1 calc R . .
C26 C 0.2749(2) 0.2411(3) 0.5811(6) 0.0466(12) Uani 1 1 d . . .
H26A H 0.2438 0.2238 0.6519 0.056 Uiso 1 1 calc R . .
C27 C 0.2880(3) 0.3313(4) 0.5627(8) 0.0598(16) Uani 1 1 d . . .
H27A H 0.2667 0.3745 0.6212 0.072 Uiso 1 1 calc R . .
N1 N 0.29904(15) -0.0914(2) 0.4895(5) 0.0336(7) Uani 1 1 d . . .
N2 N 0.30560(15) 0.1767(2) 0.5001(5) 0.0352(7) Uani 1 1 d . . .
N3 N 0.37976(16) 0.04039(19) 0.4052(4) 0.0279(7) Uani 1 1 d . . .
Cl1 Cl 0.22894(7) 0.04853(7) 0.25013(18) 0.0436(3) Uani 1 1 d . . .
Cl2 Cl 0.21248(6) 0.04297(8) 0.6876(2) 0.0505(4) Uani 1 1 d . . .
O1A O 0.0988(7) -0.0602(9) 0.415(2) 0.148(7) Uani 0.58(2) 1 d PU A 1
O1B O 0.0713(12) -0.0275(15) 0.257(3) 0.185(12) Uani 0.42(2) 1 d PU A 2


_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
Cu1 N1 2.005(3) . ?
Cu1 N2 2.008(3) . ?
Cu1 N3 2.091(3) . ?
Cu1 Cl2 2.2572(13) . ?
Cu1 Cl1 2.4855(15) . ?
C1 C2 1.354(6) . ?
C1 C14 1.425(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.408(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.335(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.429(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.420(7) . ?
C5 C14 1.437(6) . ?
C6 C7 1.377(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.411(7) . ?
C7 C12 1.440(7) . ?
C8 C9 1.357(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.417(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.362(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.420(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.423(5) . ?
C13 C14 1.419(5) . ?
C13 C15 1.522(6) . ?
C15 N3 1.509(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.469(5) . ?
C16 C17 1.506(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N1 1.332(6) . ?
C17 C18 1.392(6) . ?
C18 C19 1.408(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(7) . ?
C20 H20A 0.9300 . ?
C21 N1 1.336(6) . ?
C21 H21A 0.9300 . ?
C22 N3 1.479(5) . ?
C22 C23 1.528(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N2 1.333(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.383(8) . ?
C24 H24A 0.9300 . ?
C25 C27 1.348(9) . ?
C25 H25A 0.9300 . ?
C26 N2 1.345(6) . ?
C26 C27 1.366(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 161.18(14) . . ?
N1 Cu1 N3 81.13(12) . . ?
N2 Cu1 N3 80.93(13) . . ?
N1 Cu1 Cl2 96.56(12) . . ?
N2 Cu1 Cl2 97.41(12) . . ?
N3 Cu1 Cl2 155.60(11) . . ?
N1 Cu1 Cl1 93.34(13) . . ?
N2 Cu1 Cl1 94.00(13) . . ?
N3 Cu1 Cl1 95.51(11) . . ?
Cl2 Cu1 Cl1 108.89(7) . . ?
C2 C1 C14 122.5(5) . . ?
C2 C1 H1A 118.7 . . ?
C14 C1 H1A 118.7 . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C14 118.6(4) . . ?
C6 C5 C4 121.6(5) . . ?
C14 C5 C4 119.8(5) . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 C12 119.8(4) . . ?
C8 C7 C12 120.4(4) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 121.6(5) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C13 123.6(4) . . ?
C11 C12 C7 116.7(4) . . ?
C13 C12 C7 119.7(4) . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 C15 120.2(3) . . ?
C12 C13 C15 120.3(3) . . ?
C13 C14 C1 124.3(4) . . ?
C13 C14 C5 120.1(4) . . ?
C1 C14 C5 115.7(4) . . ?
N3 C15 C13 115.9(4) . . ?
N3 C15 H15A 108.3 . . ?
C13 C15 H15A 108.3 . . ?
N3 C15 H15B 108.3 . . ?
C13 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N3 C16 C17 109.5(4) . . ?
N3 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N1 C17 C18 121.9(4) . . ?
N1 C17 C16 116.1(3) . . ?
C18 C17 C16 122.0(4) . . ?
C17 C18 C19 117.6(5) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
N1 C21 C20 122.5(5) . . ?
N1 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
N3 C22 C23 109.2(3) . . ?
N3 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
N3 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
N2 C23 C24 121.5(4) . . ?
N2 C23 C22 115.6(3) . . ?
C24 C23 C22 122.8(4) . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
C27 C25 C24 120.5(5) . . ?
C27 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
N2 C26 C27 122.1(5) . . ?
N2 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C25 C27 C26 118.9(5) . . ?
C25 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C17 N1 C21 119.6(4) . . ?
C17 N1 Cu1 113.5(3) . . ?
C21 N1 Cu1 126.9(3) . . ?
C23 N2 C26 119.0(4) . . ?
C23 N2 Cu1 113.7(3) . . ?
C26 N2 Cu1 127.2(3) . . ?
C16 N3 C22 112.6(4) . . ?
C16 N3 C15 113.6(3) . . ?
C22 N3 C15 113.8(3) . . ?
C16 N3 Cu1 104.2(2) . . ?
C22 N3 Cu1 104.2(2) . . ?
C15 N3 Cu1 107.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.095
