# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_jovana02
_database_code_depnum_ccdc_archive 'CCDC 1431738'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H32 Cl8 N4 Pt'
_chemical_formula_weight         771.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   11.5923(3)
_cell_length_b                   16.9429(3)
_cell_length_c                   14.1236(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.040(2)
_cell_angle_gamma                90.00
_cell_volume                     2773.98(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27589
_cell_measurement_theta_min      2.5590
_cell_measurement_theta_max      30.2970

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    5.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            105084
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         30.93
_reflns_number_total             8427
_reflns_number_gt                7296
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0116P)²+2.5216P] 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         8427
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0419
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_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
Pt Pt 0.420649(7) 0.395112(5) 0.148360(6) 0.01078(3) Uani 1 1 d . . .
N1 N 0.29097(17) 0.45098(11) 0.21581(13) 0.0153(4) Uani 1 1 d . . .
N3 N 0.26091(16) 0.46666(11) 0.38227(13) 0.0120(4) Uani 1 1 d . . .
N4 N 0.36597(16) 0.55759(11) 0.31586(13) 0.0130(4) Uani 1 1 d . . .
N2 N 0.30998(17) 0.40238(11) 0.03394(13) 0.0153(4) Uani 1 1 d . . .
Cl1 Cl 0.56273(5) 0.33021(3) 0.06061(4) 0.01749(11) Uani 1 1 d . . .
Cl2 Cl 0.53470(5) 0.38963(3) 0.28217(4) 0.01608(11) Uani 1 1 d . . .
C1 C 0.2108(2) 0.48745(16) 0.14838(17) 0.0218(5) Uani 1 1 d . . .
H1A H 0.2434 0.5370 0.1227 0.026 Uiso 1 1 calc R . .
H1B H 0.1362 0.4995 0.1794 0.026 Uiso 1 1 calc R . .
C2 C 0.1946(2) 0.42750(16) 0.07086(17) 0.0219(5) Uani 1 1 d . . .
H2A H 0.1526 0.3811 0.0958 0.026 Uiso 1 1 calc R . .
H2B H 0.1483 0.4507 0.0189 0.026 Uiso 1 1 calc R . .
C3 C 0.30688(19) 0.49035(13) 0.29910(15) 0.0128(4) Uani 1 1 d . . .
C4 C 0.2916(2) 0.51988(13) 0.45293(15) 0.0142(4) Uani 1 1 d . . .
C5 C 0.3570(2) 0.57670(13) 0.41149(15) 0.0142(4) Uani 1 1 d . . .
C6 C 0.1956(2) 0.39197(14) 0.39163(17) 0.0174(5) Uani 1 1 d . . .
H6 H 0.1844 0.3711 0.3261 0.021 Uiso 1 1 calc R . .
C7 C 0.2661(2) 0.33082(14) 0.44484(18) 0.0229(5) Uani 1 1 d . . .
H7A H 0.3405 0.3236 0.4132 0.034 Uiso 1 1 calc R . .
H7B H 0.2242 0.2806 0.4458 0.034 Uiso 1 1 calc R . .
H7C H 0.2789 0.3488 0.5099 0.034 Uiso 1 1 calc R . .
C8 C 0.0762(2) 0.40542(16) 0.43246(19) 0.0254(6) Uani 1 1 d . . .
H8A H 0.0830 0.4227 0.4985 0.038 Uiso 1 1 calc R . .
H8B H 0.0321 0.3561 0.4298 0.038 Uiso 1 1 calc R . .
H8C H 0.0363 0.4461 0.3956 0.038 Uiso 1 1 calc R . .
C9 C 0.2540(2) 0.51515(15) 0.55390(16) 0.0198(5) Uani 1 1 d . . .
H9A H 0.3033 0.5491 0.5928 0.030 Uiso 1 1 calc R . .
H9B H 0.2602 0.4605 0.5760 0.030 Uiso 1 1 calc R . .
H9C H 0.1737 0.5327 0.5591 0.030 Uiso 1 1 calc R . .
C10 C 0.4104(2) 0.64715(14) 0.45770(17) 0.0199(5) Uani 1 1 d . . .
H10A H 0.3730 0.6567 0.5188 0.030 Uiso 1 1 calc R . .
H10B H 0.4004 0.6934 0.4169 0.030 Uiso 1 1 calc R . .
H10C H 0.4929 0.6375 0.4677 0.030 Uiso 1 1 calc R . .
C11 C 0.4320(2) 0.59907(14) 0.24107(16) 0.0152(4) Uani 1 1 d . . .
H11 H 0.4288 0.5648 0.1834 0.018 Uiso 1 1 calc R . .
C12 C 0.3771(2) 0.67739(15) 0.21400(17) 0.0216(5) Uani 1 1 d . . .
H12A H 0.2951 0.6693 0.2003 0.032 Uiso 1 1 calc R . .
H12B H 0.4156 0.6986 0.1577 0.032 Uiso 1 1 calc R . .
H12C H 0.3853 0.7148 0.2665 0.032 Uiso 1 1 calc R . .
C13 C 0.5590(2) 0.60639(14) 0.26833(17) 0.0193(5) Uani 1 1 d . . .
H13A H 0.5667 0.6425 0.3222 0.029 Uiso 1 1 calc R . .
H13B H 0.6028 0.6270 0.2144 0.029 Uiso 1 1 calc R . .
H13C H 0.5891 0.5543 0.2859 0.029 Uiso 1 1 calc R . .
C14 C 0.2962(2) 0.32610(15) -0.01717(18) 0.0241(6) Uani 1 1 d . . .
H14A H 0.2410 0.3327 -0.0692 0.036 Uiso 1 1 calc R . .
H14B H 0.2676 0.2858 0.0268 0.036 Uiso 1 1 calc R . .
H14C H 0.3710 0.3095 -0.0428 0.036 Uiso 1 1 calc R . .
C15 C 0.3543(2) 0.46218(15) -0.03449(17) 0.0220(5) Uani 1 1 d . . .
H15A H 0.4313 0.4467 -0.0560 0.033 Uiso 1 1 calc R . .
H15B H 0.3585 0.5138 -0.0034 0.033 Uiso 1 1 calc R . .
H15C H 0.3021 0.4653 -0.0890 0.033 Uiso 1 1 calc R . .
C99 C 0.5087(2) 0.18659(14) 0.23426(16) 0.0179(5) Uani 1 1 d . . .
H99 H 0.5063 0.2448 0.2226 0.021 Uiso 1 1 calc R . .
Cl3 Cl 0.64854(6) 0.15244(4) 0.21043(5) 0.02696(14) Uani 1 1 d . . .
Cl4 Cl 0.47358(6) 0.16882(4) 0.35416(4) 0.02722(14) Uani 1 1 d . . .
Cl5 Cl 0.40734(6) 0.14048(4) 0.15921(4) 0.02824(14) Uani 1 1 d . . .
C98 C 0.8188(2) 0.36396(14) 0.19052(17) 0.0202(5) Uani 1 1 d . . .
H98 H 0.7342 0.3649 0.1764 0.024 Uiso 1 1 calc R . .
Cl6 Cl 0.89141(7) 0.32040(5) 0.09425(5) 0.03859(18) Uani 1 1 d . . .
Cl7 Cl 0.84165(6) 0.30789(4) 0.29400(5) 0.03017(15) Uani 1 1 d . . .
Cl8 Cl 0.86650(6) 0.46140(4) 0.20854(5) 0.02782(14) 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
Pt N1 2.0162(19) . ?
Pt N2 2.0663(19) . ?
Pt Cl2 2.3076(5) . ?
Pt Cl1 2.3368(6) . ?
N1 C3 1.365(3) . ?
N1 C1 1.467(3) . ?
N3 C3 1.351(3) . ?
N3 C4 1.391(3) . ?
N3 C6 1.480(3) . ?
N4 C3 1.350(3) . ?
N4 C5 1.393(3) . ?
N4 C11 1.482(3) . ?
N2 C14 1.489(3) . ?
N2 C15 1.492(3) . ?
N2 C2 1.498(3) . ?
C1 C2 1.505(3) . ?
C4 C5 1.358(3) . ?
C4 C9 1.494(3) . ?
C5 C10 1.495(3) . ?
C6 C8 1.518(3) . ?
C6 C7 1.518(3) . ?
C11 C12 1.520(3) . ?
C11 C13 1.527(3) . ?
C99 Cl3 1.754(2) . ?
C99 Cl5 1.764(2) . ?
C99 Cl4 1.768(2) . ?
C98 Cl8 1.760(3) . ?
C98 Cl6 1.762(2) . ?
C98 Cl7 1.763(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
N1 Pt N2 83.04(8) . . ?
N1 Pt Cl2 93.38(5) . . ?
N2 Pt Cl2 176.36(5) . . ?
N1 Pt Cl1 175.94(5) . . ?
N2 Pt Cl1 92.90(5) . . ?
Cl2 Pt Cl1 90.68(2) . . ?
C3 N1 C1 116.03(19) . . ?
C3 N1 Pt 122.44(15) . . ?
C1 N1 Pt 111.31(14) . . ?
C3 N3 C4 109.28(18) . . ?
C3 N3 C6 122.24(18) . . ?
C4 N3 C6 128.36(18) . . ?
C3 N4 C5 109.13(18) . . ?
C3 N4 C11 122.50(18) . . ?
C5 N4 C11 128.32(19) . . ?
C14 N2 C15 108.20(18) . . ?
C14 N2 C2 108.67(19) . . ?
C15 N2 C2 109.90(19) . . ?
C14 N2 Pt 113.18(15) . . ?
C15 N2 Pt 109.48(14) . . ?
C2 N2 Pt 107.38(13) . . ?
N1 C1 C2 105.5(2) . . ?
N2 C2 C1 109.53(19) . . ?
N4 C3 N3 107.38(18) . . ?
N4 C3 N1 129.2(2) . . ?
N3 C3 N1 123.4(2) . . ?
C5 C4 N3 107.03(19) . . ?
C5 C4 C9 127.8(2) . . ?
N3 C4 C9 125.1(2) . . ?
C4 C5 N4 107.18(19) . . ?
C4 C5 C10 127.5(2) . . ?
N4 C5 C10 125.3(2) . . ?
N3 C6 C8 111.8(2) . . ?
N3 C6 C7 110.67(19) . . ?
C8 C6 C7 113.9(2) . . ?
N4 C11 C12 112.15(19) . . ?
N4 C11 C13 110.92(18) . . ?
C12 C11 C13 113.3(2) . . ?
Cl3 C99 Cl5 110.72(13) . . ?
Cl3 C99 Cl4 109.94(13) . . ?
Cl5 C99 Cl4 110.27(13) . . ?
Cl8 C98 Cl6 110.75(14) . . ?
Cl8 C98 Cl7 109.79(13) . . ?
Cl6 C98 Cl7 110.02(14) . . ?

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 Pt N1 C3 -161.28(19) . . . . ?
Cl2 Pt N1 C3 19.36(18) . . . . ?
Cl1 Pt N1 C3 -163.6(7) . . . . ?
N2 Pt N1 C1 -17.56(16) . . . . ?
Cl2 Pt N1 C1 163.08(15) . . . . ?
Cl1 Pt N1 C1 -19.9(9) . . . . ?
N1 Pt N2 C14 -131.51(17) . . . . ?
Cl2 Pt N2 C14 -121.3(8) . . . . ?
Cl1 Pt N2 C14 48.33(16) . . . . ?
N1 Pt N2 C15 107.71(16) . . . . ?
Cl2 Pt N2 C15 117.9(8) . . . . ?
Cl1 Pt N2 C15 -72.45(15) . . . . ?
N1 Pt N2 C2 -11.57(15) . . . . ?
Cl2 Pt N2 C2 -1.4(10) . . . . ?
Cl1 Pt N2 C2 168.27(14) . . . . ?
C3 N1 C1 C2 -171.5(2) . . . . ?
Pt N1 C1 C2 42.2(2) . . . . ?
C14 N2 C2 C1 161.1(2) . . . . ?
C15 N2 C2 C1 -80.7(2) . . . . ?
Pt N2 C2 C1 38.3(2) . . . . ?
N1 C1 C2 N2 -52.8(3) . . . . ?
C5 N4 C3 N3 0.0(2) . . . . ?
C11 N4 C3 N3 177.59(19) . . . . ?
C5 N4 C3 N1 178.9(2) . . . . ?
C11 N4 C3 N1 -3.5(4) . . . . ?
C4 N3 C3 N4 -0.1(2) . . . . ?
C6 N3 C3 N4 -176.39(19) . . . . ?
C4 N3 C3 N1 -179.1(2) . . . . ?
C6 N3 C3 N1 4.6(3) . . . . ?
C1 N1 C3 N4 -73.5(3) . . . . ?
Pt N1 C3 N4 68.6(3) . . . . ?
C1 N1 C3 N3 105.3(3) . . . . ?
Pt N1 C3 N3 -112.6(2) . . . . ?
C3 N3 C4 C5 0.1(3) . . . . ?
C6 N3 C4 C5 176.2(2) . . . . ?
C3 N3 C4 C9 177.9(2) . . . . ?
C6 N3 C4 C9 -6.1(4) . . . . ?
N3 C4 C5 N4 -0.2(3) . . . . ?
C9 C4 C5 N4 -177.8(2) . . . . ?
N3 C4 C5 C10 179.8(2) . . . . ?
C9 C4 C5 C10 2.1(4) . . . . ?
C3 N4 C5 C4 0.1(3) . . . . ?
C11 N4 C5 C4 -177.3(2) . . . . ?
C3 N4 C5 C10 -179.8(2) . . . . ?
C11 N4 C5 C10 2.7(4) . . . . ?
C3 N3 C6 C8 -124.8(2) . . . . ?
C4 N3 C6 C8 59.6(3) . . . . ?
C3 N3 C6 C7 107.1(2) . . . . ?
C4 N3 C6 C7 -68.5(3) . . . . ?
C3 N4 C11 C12 110.8(2) . . . . ?
C5 N4 C11 C12 -72.0(3) . . . . ?
C3 N4 C11 C13 -121.4(2) . . . . ?
C5 N4 C11 C13 55.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C99 H99 Cl1 1.00 2.79 3.512(2) 129.9 .
C99 H99 Cl2 1.00 2.62 3.519(2) 150.3 .
C98 H98 Cl1 1.00 2.64 3.535(3) 149.1 .
C98 H98 Cl2 1.00 2.79 3.566(3) 135.1 .

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_jovana03
_database_code_depnum_ccdc_archive 'CCDC 1431739'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H53 Au2 Cl7 N6'
_chemical_formula_weight         1127.86

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   11.9748(3)
_cell_length_b                   10.2420(3)
_cell_length_c                   16.6859(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.307(3)
_cell_angle_gamma                90.00
_cell_volume                     2029.84(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23657
_cell_measurement_theta_min      2.4620
_cell_measurement_theta_max      25.2170

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    7.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            143811
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         31.01
_reflns_number_total             12219
_reflns_number_gt                10404
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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.

 The hydrogens at N1 and N2 were refined freely. Methyls were refined as
 rigid groups allowed to rotate but not tip. Other hydrogens were included
 using a riding model starting from calculated positions. 
;

_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)+(0.0333P)²+3.0789P] 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   -0.009(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12219
_refine_ls_number_parameters     416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Au1 Au 0.37708(2) 0.03737(2) 0.160147(14) 0.03516(7) Uani 1 1 d . . .
Cl1 Cl 0.44030(13) 0.03650(17) 0.29355(8) 0.0344(3) Uani 1 1 d . . .
Cl2 Cl 0.31981(18) 0.0368(3) 0.02612(10) 0.0593(5) Uani 1 1 d . . .
Au2 Au 0.861960(18) 0.46316(2) 0.363866(11) 0.02637(5) Uani 1 1 d . . .
Cl3 Cl 1.02655(13) 0.54344(19) 0.33146(9) 0.0381(3) Uani 1 1 d . . .
Cl4 Cl 0.69633(13) 0.38430(16) 0.39578(8) 0.0318(3) Uani 1 1 d . . .
N1 N 0.3430(4) 0.3349(5) 0.3126(3) 0.0185(9) Uani 1 1 d . . .
H01 H 0.354(5) 0.262(7) 0.303(4) 0.022 Uiso 1 1 d . . .
N2 N 0.5106(3) 0.4518(5) 0.2381(2) 0.0170(8) Uani 1 1 d . . .
H02 H 0.540(7) 0.406(9) 0.286(5) 0.06(2) Uiso 1 1 d . . .
N3 N 0.3016(3) 0.4594(5) 0.4269(2) 0.0193(8) Uani 1 1 d . . .
N4 N 0.2076(4) 0.2774(5) 0.4039(2) 0.0196(9) Uani 1 1 d . . .
N5 N 0.6595(4) 0.5840(5) 0.2009(3) 0.0247(10) Uani 1 1 d . . .
N6 N 0.6799(4) 0.3755(4) 0.1840(2) 0.0175(9) Uani 1 1 d . . .
C1 C 0.3118(4) 0.4095(5) 0.2366(3) 0.0187(10) Uani 1 1 d . . .
H1 H 0.2987 0.5026 0.2509 0.022 Uiso 1 1 calc R . .
C2 C 0.4087(4) 0.4049(5) 0.1867(3) 0.0177(10) Uani 1 1 d . . .
H2 H 0.4208 0.3125 0.1704 0.021 Uiso 1 1 calc R . .
C3 C 0.3834(4) 0.4887(6) 0.1112(3) 0.0244(12) Uani 1 1 d . . .
H3A H 0.4475 0.4853 0.0792 0.029 Uiso 1 1 calc R . .
H3B H 0.3721 0.5806 0.1266 0.029 Uiso 1 1 calc R . .
C4 C 0.2761(4) 0.4368(7) 0.0602(3) 0.0314(15) Uani 1 1 d . . .
H4A H 0.2575 0.4928 0.0120 0.038 Uiso 1 1 calc R . .
H4B H 0.2897 0.3471 0.0415 0.038 Uiso 1 1 calc R . .
C5 C 0.1782(4) 0.4359(7) 0.1095(3) 0.0353(17) Uani 1 1 d . . .
H5A H 0.1113 0.3981 0.0766 0.042 Uiso 1 1 calc R . .
H5B H 0.1598 0.5267 0.1232 0.042 Uiso 1 1 calc R . .
C6 C 0.2046(4) 0.3569(6) 0.1874(3) 0.0259(12) Uani 1 1 d . . .
H6A H 0.2150 0.2638 0.1741 0.031 Uiso 1 1 calc R . .
H6B H 0.1408 0.3631 0.2196 0.031 Uiso 1 1 calc R . .
C7 C 0.2843(4) 0.3564(5) 0.3774(3) 0.0167(10) Uani 1 1 d . . .
C8 C 0.2301(4) 0.4468(6) 0.4865(3) 0.0226(11) Uani 1 1 d . . .
C9 C 0.1734(4) 0.3343(5) 0.4735(3) 0.0204(10) Uani 1 1 d . . .
C10 C 0.3845(4) 0.5646(5) 0.4175(3) 0.0213(11) Uani 1 1 d . . .
H10 H 0.4245 0.5397 0.3707 0.026 Uiso 1 1 calc R . .
C11 C 0.4729(5) 0.5747(7) 0.4903(3) 0.0335(14) Uani 1 1 d . . .
H11A H 0.4391 0.6110 0.5359 0.050 Uiso 1 1 calc R . .
H11B H 0.5340 0.6319 0.4776 0.050 Uiso 1 1 calc R . .
H11C H 0.5032 0.4877 0.5046 0.050 Uiso 1 1 calc R . .
C12 C 0.3259(6) 0.6940(6) 0.3960(4) 0.0307(13) Uani 1 1 d . . .
H12A H 0.2638 0.6802 0.3526 0.046 Uiso 1 1 calc R . .
H12B H 0.3799 0.7559 0.3779 0.046 Uiso 1 1 calc R . .
H12C H 0.2962 0.7292 0.4436 0.046 Uiso 1 1 calc R . .
C13 C 0.2195(5) 0.5457(7) 0.5503(3) 0.0334(13) Uani 1 1 d . . .
H13A H 0.1639 0.5161 0.5846 0.050 Uiso 1 1 calc R . .
H13B H 0.1950 0.6290 0.5250 0.050 Uiso 1 1 calc R . .
H13C H 0.2925 0.5573 0.5833 0.050 Uiso 1 1 calc R . .
C14 C 0.0833(5) 0.2788(6) 0.5176(3) 0.0276(12) Uani 1 1 d . . .
H14A H 0.0927 0.3116 0.5733 0.041 Uiso 1 1 calc R . .
H14B H 0.0887 0.1833 0.5182 0.041 Uiso 1 1 calc R . .
H14C H 0.0093 0.3051 0.4904 0.041 Uiso 1 1 calc R . .
C15 C 0.1666(4) 0.1550(5) 0.3624(3) 0.0203(10) Uani 1 1 d . . .
H15 H 0.2036 0.1490 0.3121 0.024 Uiso 1 1 calc R . .
C16 C 0.0391(5) 0.1576(7) 0.3358(4) 0.0304(13) Uani 1 1 d . . .
H16A H -0.0007 0.1440 0.3829 0.046 Uiso 1 1 calc R . .
H16B H 0.0190 0.0881 0.2962 0.046 Uiso 1 1 calc R . .
H16C H 0.0178 0.2424 0.3112 0.046 Uiso 1 1 calc R . .
C17 C 0.2033(5) 0.0365(7) 0.4126(3) 0.0313(12) Uani 1 1 d . . .
H17A H 0.2854 0.0369 0.4257 0.047 Uiso 1 1 calc R . .
H17B H 0.1798 -0.0427 0.3820 0.047 Uiso 1 1 calc R . .
H17C H 0.1685 0.0381 0.4626 0.047 Uiso 1 1 calc R . .
C18 C 0.6104(4) 0.4672(6) 0.2068(3) 0.0168(8) Uani 1 1 d . . .
C19 C 0.7636(5) 0.5657(6) 0.1742(4) 0.0305(14) Uani 1 1 d . . .
C20 C 0.7758(4) 0.4359(6) 0.1639(3) 0.0230(12) Uani 1 1 d . . .
C21 C 0.6073(5) 0.7078(6) 0.2195(4) 0.0327(14) Uani 1 1 d . . .
H21 H 0.5282 0.6879 0.2286 0.039 Uiso 1 1 calc R . .
C22 C 0.6676(7) 0.7642(6) 0.2992(5) 0.0469(19) Uani 1 1 d . . .
H22A H 0.6762 0.6956 0.3405 0.070 Uiso 1 1 calc R . .
H22B H 0.6228 0.8359 0.3174 0.070 Uiso 1 1 calc R . .
H22C H 0.7419 0.7969 0.2904 0.070 Uiso 1 1 calc R . .
C23 C 0.6011(7) 0.8026(7) 0.1481(5) 0.0488(19) Uani 1 1 d . . .
H23A H 0.6752 0.8422 0.1461 0.073 Uiso 1 1 calc R . .
H23B H 0.5460 0.8712 0.1547 0.073 Uiso 1 1 calc R . .
H23C H 0.5782 0.7551 0.0977 0.073 Uiso 1 1 calc R . .
C24 C 0.8432(6) 0.6704(8) 0.1595(5) 0.048(2) Uani 1 1 d . . .
H24A H 0.9206 0.6385 0.1724 0.073 Uiso 1 1 calc R . .
H24B H 0.8317 0.7458 0.1936 0.073 Uiso 1 1 calc R . .
H24C H 0.8303 0.6964 0.1025 0.073 Uiso 1 1 calc R . .
C25 C 0.8731(5) 0.3678(9) 0.1361(4) 0.0433(18) Uani 1 1 d . . .
H25A H 0.9219 0.4317 0.1140 0.065 Uiso 1 1 calc R . .
H25B H 0.8460 0.3043 0.0942 0.065 Uiso 1 1 calc R . .
H25C H 0.9158 0.3223 0.1818 0.065 Uiso 1 1 calc R . .
C26 C 0.6512(5) 0.2353(5) 0.1802(3) 0.0217(11) Uani 1 1 d . . .
H26 H 0.5823 0.2251 0.2077 0.026 Uiso 1 1 calc R . .
C27 C 0.6187(6) 0.1926(6) 0.0928(3) 0.0343(14) Uani 1 1 d . . .
H27A H 0.5519 0.2411 0.0693 0.051 Uiso 1 1 calc R . .
H27B H 0.6021 0.0989 0.0912 0.051 Uiso 1 1 calc R . .
H27C H 0.6811 0.2104 0.0617 0.051 Uiso 1 1 calc R . .
C28 C 0.7421(5) 0.1498(6) 0.2265(4) 0.0317(13) Uani 1 1 d . . .
H28A H 0.8058 0.1416 0.1954 0.048 Uiso 1 1 calc R . .
H28B H 0.7111 0.0631 0.2349 0.048 Uiso 1 1 calc R . .
H28C H 0.7677 0.1899 0.2790 0.048 Uiso 1 1 calc R . .
C99 C 0.0948(6) -0.1073(9) 0.1114(5) 0.0508(19) Uani 1 1 d . . .
H99 H 0.1640 -0.0677 0.0938 0.061 Uiso 1 1 calc R . .
Cl5 Cl 0.0514(2) -0.2381(2) 0.04640(12) 0.0607(6) Uani 1 1 d . . .
Cl6 Cl -0.0099(2) 0.0114(3) 0.10527(15) 0.0815(8) Uani 1 1 d . . .
Cl7 Cl 0.1273(2) -0.1638(3) 0.21015(14) 0.0753(7) 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
Au1 Cl2 2.2542(17) . ?
Au1 Cl1 2.2581(14) . ?
Au2 Cl3 2.2637(17) . ?
Au2 Cl4 2.2668(16) . ?
N1 C7 1.381(6) . ?
N1 C1 1.488(6) . ?
N2 C18 1.373(6) . ?
N2 C2 1.479(6) . ?
N3 C7 1.340(7) . ?
N3 C8 1.398(6) . ?
N3 C10 1.487(7) . ?
N4 C7 1.340(7) . ?
N4 C9 1.406(6) . ?
N4 C15 1.484(7) . ?
N5 C18 1.343(7) . ?
N5 C19 1.388(8) . ?
N5 C21 1.464(8) . ?
N6 C18 1.342(7) . ?
N6 C20 1.382(7) . ?
N6 C26 1.475(7) . ?
C1 C2 1.512(7) . ?
C1 C6 1.532(7) . ?
C2 C3 1.524(7) . ?
C3 C4 1.542(7) . ?
C4 C5 1.515(8) . ?
C5 C6 1.529(8) . ?
C8 C9 1.342(8) . ?
C8 C13 1.486(8) . ?
C9 C14 1.494(7) . ?
C10 C11 1.510(7) . ?
C10 C12 1.521(8) . ?
C15 C17 1.508(8) . ?
C15 C16 1.535(8) . ?
C19 C20 1.350(9) . ?
C19 C24 1.477(8) . ?
C20 C25 1.483(8) . ?
C21 C23 1.532(9) . ?
C21 C22 1.542(8) . ?
C26 C27 1.524(8) . ?
C26 C28 1.529(8) . ?
C99 Cl6 1.740(9) . ?
C99 Cl7 1.744(8) . ?
C99 Cl5 1.760(9) . ?

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
Cl2 Au1 Cl1 178.10(7) . . ?
Cl3 Au2 Cl4 179.49(6) . . ?
C7 N1 C1 119.2(4) . . ?
C18 N2 C2 120.7(4) . . ?
C7 N3 C8 107.8(5) . . ?
C7 N3 C10 124.0(4) . . ?
C8 N3 C10 128.3(5) . . ?
C7 N4 C9 107.8(4) . . ?
C7 N4 C15 123.8(4) . . ?
C9 N4 C15 128.4(4) . . ?
C18 N5 C19 108.8(5) . . ?
C18 N5 C21 123.6(5) . . ?
C19 N5 C21 127.6(5) . . ?
C18 N6 C20 108.6(5) . . ?
C18 N6 C26 122.9(4) . . ?
C20 N6 C26 128.4(4) . . ?
N1 C1 C2 109.0(4) . . ?
N1 C1 C6 112.3(4) . . ?
C2 C1 C6 110.1(4) . . ?
N2 C2 C1 107.7(4) . . ?
N2 C2 C3 111.1(4) . . ?
C1 C2 C3 110.6(4) . . ?
C2 C3 C4 109.1(4) . . ?
C5 C4 C3 110.5(4) . . ?
C4 C5 C6 112.0(5) . . ?
C5 C6 C1 109.8(5) . . ?
N4 C7 N3 109.4(4) . . ?
N4 C7 N1 126.9(5) . . ?
N3 C7 N1 123.6(5) . . ?
C9 C8 N3 107.9(5) . . ?
C9 C8 C13 127.9(5) . . ?
N3 C8 C13 124.2(5) . . ?
C8 C9 N4 107.2(4) . . ?
C8 C9 C14 129.0(5) . . ?
N4 C9 C14 123.6(5) . . ?
N3 C10 C11 111.9(4) . . ?
N3 C10 C12 111.2(5) . . ?
C11 C10 C12 112.7(5) . . ?
N4 C15 C17 111.4(4) . . ?
N4 C15 C16 112.2(5) . . ?
C17 C15 C16 112.5(5) . . ?
N6 C18 N5 108.1(4) . . ?
N6 C18 N2 129.0(5) . . ?
N5 C18 N2 122.7(5) . . ?
C20 C19 N5 106.9(5) . . ?
C20 C19 C24 127.7(6) . . ?
N5 C19 C24 125.5(6) . . ?
C19 C20 N6 107.7(5) . . ?
C19 C20 C25 127.2(6) . . ?
N6 C20 C25 125.1(6) . . ?
N5 C21 C23 111.3(6) . . ?
N5 C21 C22 110.0(5) . . ?
C23 C21 C22 113.9(5) . . ?
N6 C26 C27 110.5(5) . . ?
N6 C26 C28 112.9(5) . . ?
C27 C26 C28 113.5(5) . . ?
Cl6 C99 Cl7 111.1(5) . . ?
Cl6 C99 Cl5 110.0(4) . . ?
Cl7 C99 Cl5 110.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 161.0(5) . . . . ?
C7 N1 C1 C6 -76.8(6) . . . . ?
C18 N2 C2 C1 -175.3(5) . . . . ?
C18 N2 C2 C3 -54.0(6) . . . . ?
N1 C1 C2 N2 -54.3(6) . . . . ?
C6 C1 C2 N2 -177.9(4) . . . . ?
N1 C1 C2 C3 -175.8(4) . . . . ?
C6 C1 C2 C3 60.6(6) . . . . ?
N2 C2 C3 C4 -179.4(5) . . . . ?
C1 C2 C3 C4 -59.9(6) . . . . ?
C2 C3 C4 C5 57.1(7) . . . . ?
C3 C4 C5 C6 -56.0(8) . . . . ?
C4 C5 C6 C1 55.7(7) . . . . ?
N1 C1 C6 C5 -179.0(5) . . . . ?
C2 C1 C6 C5 -57.3(6) . . . . ?
C9 N4 C7 N3 0.8(5) . . . . ?
C15 N4 C7 N3 178.7(4) . . . . ?
C9 N4 C7 N1 177.1(5) . . . . ?
C15 N4 C7 N1 -5.0(8) . . . . ?
C8 N3 C7 N4 -1.7(5) . . . . ?
C10 N3 C7 N4 177.7(4) . . . . ?
C8 N3 C7 N1 -178.1(5) . . . . ?
C10 N3 C7 N1 1.2(7) . . . . ?
C1 N1 C7 N4 105.9(6) . . . . ?
C1 N1 C7 N3 -78.3(6) . . . . ?
C7 N3 C8 C9 1.9(6) . . . . ?
C10 N3 C8 C9 -177.4(5) . . . . ?
C7 N3 C8 C13 -176.3(5) . . . . ?
C10 N3 C8 C13 4.4(8) . . . . ?
N3 C8 C9 N4 -1.4(6) . . . . ?
C13 C8 C9 N4 176.8(5) . . . . ?
N3 C8 C9 C14 -176.9(5) . . . . ?
C13 C8 C9 C14 1.3(9) . . . . ?
C7 N4 C9 C8 0.4(6) . . . . ?
C15 N4 C9 C8 -177.4(5) . . . . ?
C7 N4 C9 C14 176.2(5) . . . . ?
C15 N4 C9 C14 -1.6(8) . . . . ?
C7 N3 C10 C11 -119.5(5) . . . . ?
C8 N3 C10 C11 59.7(7) . . . . ?
C7 N3 C10 C12 113.4(5) . . . . ?
C8 N3 C10 C12 -67.4(6) . . . . ?
C7 N4 C15 C17 113.1(5) . . . . ?
C9 N4 C15 C17 -69.5(7) . . . . ?
C7 N4 C15 C16 -119.7(5) . . . . ?
C9 N4 C15 C16 57.8(7) . . . . ?
C20 N6 C18 N5 0.6(5) . . . . ?
C26 N6 C18 N5 -177.8(4) . . . . ?
C20 N6 C18 N2 -174.0(4) . . . . ?
C26 N6 C18 N2 7.6(7) . . . . ?
C19 N5 C18 N6 -0.6(5) . . . . ?
C21 N5 C18 N6 178.9(5) . . . . ?
C19 N5 C18 N2 174.4(4) . . . . ?
C21 N5 C18 N2 -6.1(8) . . . . ?
C2 N2 C18 N6 -71.0(7) . . . . ?
C2 N2 C18 N5 115.2(6) . . . . ?
C18 N5 C19 C20 0.3(6) . . . . ?
C21 N5 C19 C20 -179.2(5) . . . . ?
C18 N5 C19 C24 179.6(6) . . . . ?
C21 N5 C19 C24 0.2(10) . . . . ?
N5 C19 C20 N6 0.1(6) . . . . ?
C24 C19 C20 N6 -179.2(6) . . . . ?
N5 C19 C20 C25 -180.0(5) . . . . ?
C24 C19 C20 C25 0.7(10) . . . . ?
C18 N6 C20 C19 -0.5(6) . . . . ?
C26 N6 C20 C19 177.8(5) . . . . ?
C18 N6 C20 C25 179.6(5) . . . . ?
C26 N6 C20 C25 -2.1(8) . . . . ?
C18 N5 C21 C23 -124.8(6) . . . . ?
C19 N5 C21 C23 54.5(8) . . . . ?
C18 N5 C21 C22 108.0(6) . . . . ?
C19 N5 C21 C22 -72.7(8) . . . . ?
C18 N6 C26 C27 104.0(6) . . . . ?
C20 N6 C26 C27 -74.1(6) . . . . ?
C18 N6 C26 C28 -127.8(5) . . . . ?
C20 N6 C26 C28 54.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H01 Cl1 0.78(7) 2.54(7) 3.300(5) 165(6) .
N2 H02 Cl4 0.96(8) 2.46(8) 3.295(4) 146(7) .
C99 H99 Cl2 1.00 2.54 3.526(8) 170.3 .

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.170

#=============================================================================
#  end of cif data for "jovana03"  
#=============================================================================


#=============================================================================
#  end of combined cif data
#=============================================================================
