# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002


data_global

_journal_coden_Cambridge      440


loop_
_publ_author_name
'Hansjorg Grutzmacher'
'Carsten Bohler'
'Nicola Donati'
'Daniel Stein'

_publ_contact_author_name     	'Dr Hansjorg Grutzmacher'  
_publ_contact_author_address 
;
Department of Chemistry
ETH Honggerberg
HCI H131
Zurich
CH-8093
SWITZERLAND
;

_publ_contact_author_email       'GRUETZMACHER@INORG.CHEM.ETHZ.CH'

_publ_requested_journal       'New Journal of Chemistry'


_publ_section_title		
;
Synthesis of a Tropylidene substituted N-Heterocyclic
Carbene (tropNHC): Rearrangement and Formation of its Gold Complex
;

data_1
_database_code_CSD                  183942

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C53 H41 Au Cl5 N2 P' 
_chemical_formula_weight          1111.06 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'P'  'P'   0.1023   0.0942 
'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            'tetragonal' 
_symmetry_space_group_name_H-M    'P4(1)2(1)2' 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, z+1/2' 
'-y+1/2, x+1/2, z+1/4' 
'y+1/2, -x+1/2, z+3/4' 
'-x+1/2, y+1/2, -z+1/4' 
'x+1/2, -y+1/2, -z+3/4' 
'y, x, -z' 
'-y, -x, -z+1/2' 

_cell_length_a                    14.2352(13) 
_cell_length_b                    14.2352(13) 
_cell_length_c                    48.498(6) 
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      9827.6(18) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     6557 
_cell_measurement_theta_min       4.76 
_cell_measurement_theta_max       61.43 

_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.43 
_exptl_crystal_size_mid           0.36 
_exptl_crystal_size_min           0.32 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.502 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              4416 
_exptl_absorpt_coefficient_mu     3.335 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             45486 
_diffrn_reflns_av_R_equivalents   0.1487 
_diffrn_reflns_av_sigmaI/netI     0.0863 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -51 
_diffrn_reflns_limit_l_max        51 
_diffrn_reflns_theta_min          1.49 
_diffrn_reflns_theta_max          21.97 
_reflns_number_total              5999 
_reflns_number_observed           5162 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'SMART' 
_computing_cell_refinement        'SAINT' 
_computing_data_reduction         'SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+238.8218P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     'riding model' 
_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    0.03(3) 
_refine_ls_number_reflns          5999 
_refine_ls_number_parameters      363 
_refine_ls_number_restraints      343 
_refine_ls_R_factor_all           0.1107 
_refine_ls_R_factor_obs           0.0958 
_refine_ls_wR_factor_all          0.2140 
_refine_ls_wR_factor_obs          0.2078 
_refine_ls_goodness_of_fit_all    1.217 
_refine_ls_goodness_of_fit_obs    1.278 
_refine_ls_restrained_S_all       1.183 
_refine_ls_restrained_S_obs       1.236 
_refine_ls_shift/esd_max          0.751 
_refine_ls_shift/esd_mean         0.065 
_ccdc_ls_R_squared	?
_refine_ls_abs_structure_details '?'
_ccdc_disorder	
;
one Carbon is strongly disordered, also on of the solvent-molecule 
Dichloromethane
;

_ccdc_comments	
;
the carbone-atoms were refined with isotropic temperature factors, because 
of some weakly defracted parts in the crystal, also the Anion and the solvent
;

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Au1 Au 0.91947(2) 0.71330(2) 0.118018(5) 0.03427(6) Uani 1 d U . 
P1 P 0.87314(13) 0.78455(14) 0.07769(4) 0.0400(6) Uani 1 d U . 
N1 N 0.9528(3) 0.5484(3) 0.15668(10) 0.027(2) Uani 1 d U . 
N2 N 0.9328(4) 0.6756(4) 0.17895(11) 0.040(2) Uani 1 d U . 
C1 C 0.9764(4) 0.4807(3) 0.13361(13) 0.023(2) Uani 1 d U . 
H1A H 0.9182(4) 0.4721(3) 0.12311(13) 0.028 Uiso 1 calc R . 
C2 C 1.0460(5) 0.5220(5) 0.11390(13) 0.039(2) Uani 1 d U . 
C3 C 1.1299(5) 0.5495(5) 0.12399(13) 0.041(2) Uani 1 d U . 
C4 C 1.1695(5) 0.5242(5) 0.1525(2) 0.049(2) Uani 1 d U . 
H4A H 1.2124(5) 0.5663(5) 0.1601(2) 0.058 Uiso 1 calc R . 
C5 C 1.1496(5) 0.4498(5) 0.1675(2) 0.052(2) Uani 1 d U . 
H5A H 1.1793(5) 0.4452(5) 0.1845(2) 0.063 Uiso 1 calc R . 
C6 C 1.0851(6) 0.3734(5) 0.16009(15) 0.052(2) Uani 1 d U . 
C7 C 1.0026(5) 0.3846(4) 0.14442(14) 0.038(2) Uani 1 d U . 
C8 C 1.0280(6) 0.5308(6) 0.0879(2) 0.053(2) Uiso 1 d U . 
H8A H 0.9717(6) 0.5048(6) 0.0818(2) 0.063 Uiso 1 calc R . 
C9 C 1.0831(6) 0.5747(6) 0.0678(2) 0.064(2) Uiso 1 d U . 
H9A H 1.0655(6) 0.5825(6) 0.0495(2) 0.077 Uiso 1 calc R . 
C10 C 1.1711(5) 0.6065(5) 0.0794(2) 0.053(2) Uiso 1 d U . 
H10A H 1.2141(5) 0.6361(5) 0.0679(2) 0.064 Uiso 1 calc R . 
C11 C 1.1932(6) 0.5953(6) 0.1056(2) 0.069(2) Uiso 1 d U . 
H11A H 1.2505(6) 0.6174(6) 0.1121(2) 0.083 Uiso 1 calc R . 
C12 C 1.1101(6) 0.2867(6) 0.1692(2) 0.063(2) Uiso 1 d U . 
H12A H 1.1662(6) 0.2782(6) 0.1787(2) 0.075 Uiso 1 calc R . 
C13 C 1.0498(5) 0.2094(6) 0.1642(2) 0.060(2) Uiso 1 d U . 
H13A H 1.0636(5) 0.1507(6) 0.1716(2) 0.073 Uiso 1 calc R . 
C14 C 0.9721(5) 0.2215(6) 0.14855(14) 0.047(2) Uiso 1 d U . 
H14A H 0.9358(5) 0.1698(6) 0.14376(14) 0.057 Uiso 1 calc R . 
C15 C 0.9464(5) 0.3090(5) 0.13967(13) 0.041(2) Uiso 1 d U . 
H15A H 0.8900(5) 0.3169(5) 0.13031(13) 0.050 Uiso 1 calc R . 
C16 C 0.9440(5) 0.5240(5) 0.18430(13) 0.041(2) Uani 1 d U . 
H16A H 0.9450(5) 0.4636(5) 0.19160(13) 0.049 Uiso 1 calc R . 
C17 C 0.9342(5) 0.6001(4) 0.19764(15) 0.043(2) Uani 1 d U . 
H17A H 0.9288(5) 0.6051(4) 0.21670(15) 0.052 Uiso 1 calc R . 
C18 C 0.9284(5) 0.7742(4) 0.18711(12) 0.030(2) Uani 1 d U . 
H18A H 0.8645(5) 0.7950(4) 0.18274(12) 0.036 Uiso 1 calc R . 
C19 C 0.9426(5) 0.7958(5) 0.21834(14) 0.047(2) Uani 1 d U . 
C20 C 1.0271(6) 0.7720(6) 0.2301(2) 0.059(2) Uani 1 d U . 
C21 C 1.1091(5) 0.7336(6) 0.2147(2) 0.061(2) Uani 1 d U . 
H21A H 1.1477(5) 0.6924(6) 0.2243(2) 0.074 Uiso 1 calc R . 
C22 C 1.1335(5) 0.7515(5) 0.1887(2) 0.054(2) Uani 1 d U . 
H22A H 1.1849(5) 0.7179(5) 0.1821(2) 0.065 Uiso 1 calc R . 
C23 C 1.0909(6) 0.8163(5) 0.1691(2) 0.056(2) Uani 1 d U . 
C24 C 0.9936(5) 0.8387(5) 0.17073(14) 0.046(2) Uani 1 d U . 
C25 C 0.8714(6) 0.8387(6) 0.2324(2) 0.062(2) Uiso 1 d U . 
H25A H 0.8165(6) 0.8562(6) 0.2235(2) 0.074 Uiso 1 calc R . 
C26 C 0.8832(6) 0.8563(6) 0.2616(2) 0.071(3) Uiso 1 d U . 
H26A H 0.8360(6) 0.8830(6) 0.2723(2) 0.086 Uiso 1 calc R . 
C27 C 0.9695(7) 0.8306(7) 0.2726(2) 0.085(3) Uiso 1 d U . 
H27A H 0.9799(7) 0.8418(7) 0.2913(2) 0.102 Uiso 1 calc R . 
C28 C 1.0376(6) 0.7912(7) 0.2582(2) 0.079(3) Uiso 1 d U . 
H28A H 1.0937(6) 0.7758(7) 0.2669(2) 0.095 Uiso 1 calc R . 
C29 C 1.1412(4) 0.8646(2) 0.14935(6) 0.066(2) Uiso 1 d DU . 
H29A H 1.2033(4) 0.8463(2) 0.14668(6) 0.079 Uiso 1 calc R . 
C30 C 1.1099(2) 0.93497(12) 0.13372(3) 0.091(3) Uiso 1 d DU . 
H30A H 1.1476(2) 0.96828(12) 0.12148(3) 0.109 Uiso 1 calc R . 
C31 C 1.0190(2) 0.95251(13) 0.13748(3) 0.105(4) Uiso 1 d DU . 
H31A H 0.9941(2) 1.00129(13) 0.12702(3) 0.126 Uiso 1 calc R . 
C32 C 0.9590(3) 0.9091(2) 0.15432(6) 0.035(2) Uiso 1 d DU . 
H32A H 0.8960(3) 0.9260(2) 0.15492(6) 0.042 Uiso 1 calc R . 
C33 C 0.9481(5) 0.6399(5) 0.15488(13) 0.040(2) Uani 1 d U . 
C34 C 0.8406(5) 0.9077(5) 0.08168(14) 0.043(2) Uiso 1 d U . 
C35 C 0.8712(5) 0.9747(5) 0.0617(2) 0.043(2) Uiso 1 d U . 
H35A H 0.9068(5) 0.9575(5) 0.0464(2) 0.052 Uiso 1 calc R . 
C36 C 0.8440(6) 1.0691(7) 0.0665(2) 0.073(2) Uiso 1 d U . 
H36A H 0.8567(6) 1.1145(7) 0.0533(2) 0.087 Uiso 1 calc R . 
C37 C 0.7988(6) 1.0952(6) 0.0907(2) 0.062(2) Uiso 1 d U . 
H37A H 0.7864(6) 1.1584(6) 0.0939(2) 0.074 Uiso 1 calc R . 
C38 C 0.7716(5) 1.0284(5) 0.11027(14) 0.050(2) Uiso 1 d U . 
H38A H 0.7406(5) 1.0461(5) 0.12634(14) 0.060 Uiso 1 calc R . 
C39 C 0.7923(5) 0.9351(5) 0.10496(13) 0.039(2) Uiso 1 d U . 
H39A H 0.7730(5) 0.8895(5) 0.11748(13) 0.047 Uiso 1 calc R . 
C40 C 0.9644(5) 0.7825(6) 0.05201(15) 0.050(2) Uiso 1 d U . 
C41 C 1.0473(6) 0.8129(6) 0.0577(2) 0.068(3) Uiso 1 d U . 
H41A H 1.0580(6) 0.8389(6) 0.0750(2) 0.082 Uiso 1 calc R . 
C42 C 1.1247(6) 0.8086(6) 0.0382(2) 0.068(3) Uiso 1 d U .
H42A H 1.1857(6) 0.8237(6) 0.0435(2) 0.081 Uiso 1 calc R . 
C43 C 1.1052(6) 0.7820(7) 0.0123(2) 0.076(3) Uiso 1 d U . 
H43A H 1.1532(6) 0.7829(7) -0.0007(2) 0.092 Uiso 1 calc R . 
C44 C 1.0167(6) 0.7533(6) 0.0041(2) 0.066(2) Uiso 1 d U . 
H44A H 1.0047(6) 0.7332(6) -0.0138(2) 0.079 Uiso 1 calc R . 
C45 C 0.9445(6) 0.7562(6) 0.0247(2) 0.065(2) Uiso 1 d U . 
H45A H 0.8832(6) 0.7404(6) 0.0198(2) 0.078 Uiso 1 calc R . 
C46 C 0.7724(4) 0.7274(4) 0.06278(12) 0.0273(15) Uiso 1 d U . 
C47 C 0.7651(5) 0.6303(5) 0.06470(14) 0.045(2) Uiso 1 d U . 
H47A H 0.8088(5) 0.5969(5) 0.07506(14) 0.054 Uiso 1 calc R . 
C48 C 0.6934(6) 0.5825(7) 0.0514(2) 0.065(2) Uiso 1 d U . 
H48A H 0.6908(6) 0.5172(7) 0.0521(2) 0.078 Uiso 1 calc R . 
C49 C 0.6280(6) 0.6300(6) 0.0375(2) 0.068(2) Uiso 1 d U . 
H49A H 0.5791(6) 0.5974(6) 0.0291(2) 0.082 Uiso 1 calc R . 
C50 C 0.6313(6) 0.7242(6) 0.0352(2) 0.060(2) Uiso 1 d U . 
H50A H 0.5849(6) 0.7556(6) 0.0254(2) 0.072 Uiso 1 calc R . 
C51 C 0.7043(5) 0.7759(6) 0.04763(14) 0.051(2) Uiso 1 d U . 
H51A H 0.7071(5) 0.8408(6) 0.04580(14) 0.061 Uiso 1 calc R . 
Cl2 Cl 1.4126(4) 0.6521(4) 0.16762(10) 0.189(2) Uiso 1 d . . 
Cl3 Cl 1.3839(3) 0.8237(3) 0.19555(10) 0.177(2) Uiso 1 d U . 
C53 C 1.4214(12) 0.7875(11) 0.1692(3) 0.166(5) Uiso 1 d U . 
H53A H 1.4866(12) 0.8063(11) 0.1673(3) 0.200 Uiso 1 calc R . 
H53B H 1.3864(12) 0.8146(11) 0.1540(3) 0.200 Uiso 1 calc R . 
C52 C 0.4056(14) 0.9349(13) -0.0196(4) 0.199(7) Uiso 1 d U . 
Cl4 Cl 0.5164(4) 0.9338(4) -0.00555(12) 0.214(2) Uiso 1 d . . 
Cl5 Cl 0.3115(7) 0.9392(7) 0.0007(2) 0.174(3) Uiso 0.50 d PU . 
Cl5A Cl 0.3733(6) 0.8623(6) 0.0106(2) 0.161(3) Uiso 0.50 d PU . 
Cl1 Cl 0.68956(13) 0.86498(15) 0.17171(4) 0.0558(7) Uani 1 d U .  
loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Au1 0.03806(12) 0.03179(11) 0.03295(10) 0.00380(14) -0.00301(14) 0.00067(14) 
P1 0.0465(10) 0.0411(10) 0.0325(9) 0.0069(10) 0.0005(9) 0.0082(10)
N1 0.032(3) 0.023(3) 0.027(3) 0.001(2) 0.004(2) 0.000(2) 
N2 0.035(3) 0.042(3) 0.043(3) 0.008(3) 0.008(3) 0.004(3) 
C1 0.040(3) 0.006(3) 0.024(3) 0.003(3) -0.002(3) 0.010(2) 
C2 0.043(4) 0.047(4) 0.027(3) 0.010(3) 0.013(3) 0.012(3) 
C3 0.052(4) 0.040(4) 0.030(4) -0.010(3) 0.013(3) -0.010(3) 
C4 0.048(4) 0.033(4) 0.065(4) -0.015(4) -0.008(4) 0.005(3) 
C5 0.034(4) 0.043(4) 0.081(5) 0.011(4) 0.005(4) 0.007(3) 
C6 0.056(4) 0.053(4) 0.046(4) 0.010(3) 0.007(4) 0.010(4) 
C7 0.031(3) 0.018(3) 0.066(4) 0.011(3) 0.012(3) 0.007(3) 
C16 0.062(4) 0.033(4) 0.029(3) 0.022(3) -0.005(3) 0.008(3) 
C17 0.060(4) 0.013(3) 0.056(4) 0.015(3) 0.004(4) 0.001(3) 
C18 0.032(3) 0.008(3) 0.049(3) 0.007(3) -0.007(3) -0.002(3)
C19 0.057(4) 0.037(4) 0.048(4) -0.004(3) -0.008(3) -0.013(3)
C20 0.068(4) 0.054(4) 0.056(4) -0.009(4) -0.014(4) -0.020(4) 
C21 0.049(4) 0.058(5) 0.077(4) -0.011(4) -0.037(4) -0.001(4) 
C22 0.048(4) 0.045(4) 0.071(4) -0.029(4) -0.015(4) 0.002(3) 
C23 0.056(4) 0.051(4) 0.062(4) 0.000(4) 0.015(4) -0.003(4) 
C24 0.060(4) 0.044(4) 0.035(4) -0.012(3) 0.008(3) 0.004(4) 
C33 0.039(4) 0.049(4) 0.032(3) -0.018(3) 0.001(3) 0.000(3) 
Cl1 0.0414(11) 0.0695(13) 0.0564(11) -0.0058(11) -0.0026(10) 0.0096(10) 

_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 C33 2.110(7) . ? 
Au1 P1 2.300(2) . ? 
P1 C46 1.800(6) . ? 
P1 C40 1.800(7) . ? 
P1 C34 1.823(8) . ? 
N1 C33 1.308(8) . ? 
N1 C16 1.390(8) . ? 
N1 C1 1.513(7) . ? 
N2 C33 1.291(8) . ? 
N2 C17 1.406(8) . ? 
N2 C18 1.460(8) . ? 
C1 C2 1.497(9) . ? 
C1 C7 1.513(8) . ? 
C2 C8 1.294(10) . ? 
C2 C3 1.350(9) . ? 
C3 C11 1.425(11) . ? 
C3 C4 1.538(10) . ? 
C4 C5 1.315(10) . ? 
C5 C6 1.469(11) . ? 
C6 C12 1.358(11) . ? 
C6 C7 1.407(10) . ? 
C7 C15 1.360(9) . ? 
C8 C9 1.396(11) . ? 
C9 C10 1.446(11) . ? 
C10 C11 1.318(11) . ? 
C12 C13 1.416(12) . ? 
C13 C14 1.352(10) . ? 
C14 C15 1.367(10) . ? 
C16 C17 1.270(9) . ? 
C18 C24 1.527(9) . ? 
C18 C19 1.559(9) . ? 
C19 C25 1.366(11) . ? 
C19 C20 1.373(11) . ? 
C20 C28 1.399(11) . ? 
C20 C21 1.490(11) . ? 
C21 C22 1.331(11) . ? 
C22 C23 1.456(11) . ? 
C23 C29 1.380(9) . ? 
C23 C24 1.424(11) . ? 
C24 C32 1.371(8) . ? 
C25 C26 1.446(12) . ? 
C26 C27 1.388(13) . ? 
C27 C28 1.321(13) . ? 
C29 C30 1.333(4) . ? 
C30 C31 1.330(4) . ? 
C31 C32 1.334(4) . ? 
C34 C39 1.378(9) . ? 
C34 C35 1.428(10) . ? 
C35 C36 1.418(12) . ? 
C36 C37 1.386(12) . ? 
C37 C38 1.400(11) . ? 
C38 C39 1.385(10) . ? 
C40 C41 1.287(11) . ? 
C40 C45 1.407(11) . ? 
C41 C42 1.453(12) . ? 
C42 C43 1.342(12) . ? 
C43 C44 1.383(12) . ? 
C44 C45 1.432(12) . ? 
C46 C47 1.390(9) . ? 
C46 C51 1.399(9) . ? 
C47 C48 1.387(11) . ? 
C48 C49 1.334(12) . ? 
C49 C50 1.346(12) . ? 
C50 C51 1.407(11) . ? 
Cl2 C53 1.93(2) . ? 
Cl3 C53 1.477(15) . ? 
C52 Cl5 1.66(2) . ? 
C52 Cl4 1.72(2) . ? 
C52 Cl5A 1.85(2) . ? 
Cl4 Cl5A 2.407(11) . ? 
Cl5 Cl5A 1.484(13) . ? 

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 
C33 Au1 P1 173.8(2) . . ? 
C46 P1 C40 106.8(3) . . ? 
C46 P1 C34 105.9(3) . . ?
C40 P1 C34 105.8(4) . . ? 
C46 P1 Au1 111.8(2) . . ? 
C40 P1 Au1 112.0(3) . . ? 
C34 P1 Au1 114.0(2) . . ? 
C33 N1 C16 108.0(5) . . ? 
C33 N1 C1 126.6(5) . . ? 
C16 N1 C1 125.0(5) . . ? 
C33 N2 C17 106.2(6) . . ? 
C33 N2 C18 129.1(6) . . ? 
C17 N2 C18 124.1(5) . . ? 
C2 C1 C7 114.4(5) . . ? 
C2 C1 N1 111.7(5) . . ? 
C7 C1 N1 112.0(5) . . ? 
C8 C2 C3 120.0(7) . . ? 
C8 C2 C1 122.0(6) . . ? 
C3 C2 C1 117.9(6) . . ? 
C2 C3 C11 117.8(6) . . ? 
C2 C3 C4 125.6(6) . . ? 
C11 C3 C4 116.0(6) . . ? 
C5 C4 C3 127.4(7) . . ? 
C4 C5 C6 126.6(7) . . ? 
C12 C6 C7 119.8(7) . . ? 
C12 C6 C5 115.5(7) . . ? 
C7 C6 C5 124.7(7) . . ? 
C15 C7 C6 119.5(6) . . ? 
C15 C7 C1 120.8(6) . . ? 
C6 C7 C1 119.7(6) . . ? 
C2 C8 C9 127.6(8) . . ? 
C8 C9 C10 110.9(7) . . ? 
C11 C10 C9 122.9(8) . . ? 
C10 C11 C3 120.5(8) . . ? 
C6 C12 C13 119.5(7) . . ? 
C14 C13 C12 119.5(8) . . ? 
C13 C14 C15 120.8(7) . . ? 
C7 C15 C14 120.6(6) . . ? 
C17 C16 N1 106.7(6) . . ? 
C16 C17 N2 109.0(6) . . ? 
N2 C18 C24 114.2(5) . . ? 
N2 C18 C19 116.6(5) . . ? 
C24 C18 C19 107.9(5) . . ? 
C25 C19 C20 123.5(7) . . ? 
C25 C19 C18 118.6(6) . . ? 
C20 C19 C18 117.9(6) . . ? 
C19 C20 C28 116.7(7) . . ? 
C19 C20 C21 124.7(7) . . ? 
C28 C20 C21 118.5(7) . . ? 
C22 C21 C20 127.5(7) . . ? 
C21 C22 C23 129.1(7) . . ? 
C29 C23 C24 115.6(7) . . ? 
C29 C23 C22 123.6(7) . . ? 
C24 C23 C22 120.7(7) . . ? 
C32 C24 C23 118.7(6) . . ? 
C32 C24 C18 121.6(6) . . ? 
C23 C24 C18 119.0(6) . . ? 
C19 C25 C26 118.8(8) . . ? 
C27 C26 C25 115.7(8) . . ? 
C28 C27 C26 123.9(9) . . ? 
C27 C28 C20 121.4(9) . . ? 
C30 C29 C23 126.6(6) . . ? 
C31 C30 C29 112.9(3) . . ? 
C30 C31 C32 128.3(3) . . ? 
C31 C32 C24 117.7(5) . . ? 
N2 C33 N1 109.9(6) . . ? 
N2 C33 Au1 122.6(5) . . ? 
N1 C33 Au1 124.0(5) . . ? 
C39 C34 C35 121.3(7) . . ? 
C39 C34 P1 119.1(5) . . ? 
C35 C34 P1 119.5(5) . . ? 
C36 C35 C34 115.9(7) . . ?
C37 C36 C35 121.4(8) . . ? 
C36 C37 C38 121.3(8) . . ? 
C39 C38 C37 117.8(7) . . ? 
C34 C39 C38 122.0(6) . . ? 
C41 C40 C45 118.4(7) . . ? 
C41 C40 P1 120.5(6) . . ? 
C45 C40 P1 120.8(6) . . ? 
C40 C41 C42 122.8(8) . . ? 
C43 C42 C41 117.6(8) . . ? 
C42 C43 C44 122.8(9) . . ? 
C43 C44 C45 116.5(8) . . ? 
C40 C45 C44 121.3(8) . . ? 
C47 C46 C51 118.3(6) . . ? 
C47 C46 P1 118.8(5) . . ? 
C51 C46 P1 122.7(5) . . ? 
C48 C47 C46 120.8(7) . . ? 
C49 C48 C47 120.0(8) . . ? 
C48 C49 C50 121.5(9) . . ? 
C49 C50 C51 120.8(8) . . ? 
C46 C51 C50 118.6(7) . . ? 
Cl3 C53 Cl2 111.1(9) . . ? 
Cl5 C52 Cl4 120.3(11) . . ? 
Cl5 C52 Cl5A 49.6(7) . . ? 
Cl4 C52 Cl5A 84.8(8) . . ? 
C52 Cl4 Cl5A 49.9(7) . . ? 
Cl5A Cl5 C52 71.7(8) . . ? 
Cl5 Cl5A C52 58.7(8) . . ? 
Cl5 Cl5A Cl4 94.9(6) . . ? 
C52 Cl5A Cl4 45.3(7) . . ? 

_refine_diff_density_max    2.331 
_refine_diff_density_min   -2.222 
_refine_diff_density_rms    0.205 

data_0_8
_database_code_CSD                  183943


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C33 H24 N2'
_chemical_formula_weight          448.54

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'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/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                    9.7725(14)
_cell_length_b                    16.385(2)
_cell_length_c                    14.939(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.483(4)
_cell_angle_gamma                 90.00
_cell_volume                      2371.7(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1009
_cell_measurement_theta_min       4.88
_cell_measurement_theta_max       54.427

_exptl_crystal_description        needles
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.61
_exptl_crystal_size_mid           0.60
_exptl_crystal_size_min           0.41
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.256
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              944
_exptl_absorpt_coefficient_mu     0.073
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.9567
_exptl_absorpt_correction_T_max   0.9706
_exptl_absorpt_process_details    ?

;
Program Sadabs, G. Sheldrick, 1997, Gottingen'
;

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(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   SMART PLATFORM CCD detector' 
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15038
_diffrn_reflns_av_R_equivalents   0.0321
_diffrn_reflns_av_sigmaI/netI     0.0343
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.85
_diffrn_reflns_theta_max          26.37
_reflns_number_total              4850
_reflns_number_gt                 3116
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_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 F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0538P)^2^+0.0266P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0090(10)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          4850
_refine_ls_number_parameters      317
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0738
_refine_ls_R_factor_gt            0.0382
_refine_ls_wR_factor_ref          0.1043
_refine_ls_wR_factor_gt           0.0918
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.029
_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
N1A N 0.67002(11) 0.04782(6) 0.22596(8) 0.0414(3) Uani 1 1 d . . .
C56 C 0.70097(15) 0.11355(8) 0.17497(10) 0.0446(3) Uani 1 1 d . . .
C1A C 0.54377(13) 0.03282(8) 0.26949(9) 0.0417(3) Uani 1 1 d . . .
H1AA H 0.5445 0.0719 0.3192 0.050 Uiso 1 1 calc R . .
C2A C 0.54498(13) -0.05178(8) 0.30962(10) 0.0422(3) Uani 1 1 d . . .
C3A C 0.54200(14) -0.12220(8) 0.25510(10) 0.0468(4) Uani 1 1 d . . .
C4A C 0.53446(17) -0.11922(10) 0.15688(12) 0.0591(4) Uani 1 1 d . . .
H4AA H 0.5796 -0.1609 0.1303 0.071 Uiso 1 1 calc R . .
C5A C 0.47066(18) -0.06394(11) 0.10084(11) 0.0637(5) Uani 1 1 d . . .
H5AA H 0.4819 -0.0686 0.0402 0.076 Uiso 1 1 calc R . .
C6A C 0.38504(16) 0.00319(10) 0.12527(11) 0.0553(4) Uani 1 1 d . . .
C7A C 0.41160(14) 0.04561(8) 0.20710(10) 0.0459(4) Uani 1 1 d . . .
C8A C 0.55203(16) -0.06034(9) 0.40225(10) 0.0542(4) Uani 1 1 d . . .
H8AA H 0.5543 -0.0139 0.4382 0.065 Uiso 1 1 calc R . .
C9A C 0.55578(17) -0.13658(11) 0.44247(12) 0.0669(5) Uani 1 1 d . . .
H9AA H 0.5576 -0.1413 0.5047 0.080 Uiso 1 1 calc R . .
C10A C 0.55672(17) -0.20523(10) 0.38950(14) 0.0664(5) Uani 1 1 d . . .
H10A H 0.5609 -0.2567 0.4161 0.080 Uiso 1 1 calc R . .
C11A C 0.55149(15) -0.19804(9) 0.29788(13) 0.0590(4) Uani 1 1 d . . .
H11A H 0.5543 -0.2450 0.2632 0.071 Uiso 1 1 calc R . .
C12A C 0.2639(2) 0.02213(13) 0.06766(13) 0.0802(6) Uani 1 1 d . . .
H12A H 0.2478 -0.0016 0.0107 0.096 Uiso 1 1 calc R . .
C13A C 0.1686(2) 0.07569(15) 0.09502(18) 0.0908(7) Uani 1 1 d . . .
H13A H 0.0885 0.0874 0.0564 0.109 Uiso 1 1 calc R . .
C14A C 0.19030(18) 0.11174(12) 0.17830(18) 0.0827(6) Uani 1 1 d . . .
H14A H 0.1231 0.1452 0.1976 0.099 Uiso 1 1 calc R . .
C15A C 0.31208(16) 0.09800(9) 0.23299(13) 0.0614(4) Uani 1 1 d . . .
H15A H 0.3284 0.1243 0.2885 0.074 Uiso 1 1 calc R . .
C1 C 0.35419(16) 0.28130(10) 0.12655(11) 0.0601(4) Uani 1 1 d . . .
H1A H 0.3323 0.2256 0.1078 0.072 Uiso 1 1 calc R . .
H1B H 0.2681 0.3089 0.1328 0.072 Uiso 1 1 calc R . .
C2 C 0.42135(17) 0.32305(9) 0.05461(11) 0.0546(4) Uani 1 1 d . . .
C3 C 0.53982(17) 0.28846(9) 0.02645(10) 0.0538(4) Uani 1 1 d . . .
C4 C 0.60623(16) 0.21552(9) 0.06828(11) 0.0527(4) Uani 1 1 d . . .
H4A H 0.6503 0.1830 0.0297 0.063 Uiso 1 1 calc R . .
C5 C 0.61410(14) 0.18752(8) 0.15407(10) 0.0443(3) Uani 1 1 d . . .
C6 C 0.5912(2) 0.32293(11) -0.04815(11) 0.0678(5) Uani 1 1 d . . .
H6A H 0.6670 0.2992 -0.0696 0.081 Uiso 1 1 calc R . .
C7 C 0.44191(15) 0.27977(8) 0.21679(11) 0.0499(4) Uani 1 1 d . . .
C8 C 0.36382(19) 0.39257(10) 0.01160(12) 0.0680(5) Uani 1 1 d . . .
H8A H 0.2868 0.4164 0.0315 0.082 Uiso 1 1 calc R . .
C9 C 0.4188(2) 0.42675(11) -0.05994(13) 0.0767(6) Uani 1 1 d . . .
H9A H 0.3798 0.4736 -0.0875 0.092 Uiso 1 1 calc R . .
C10 C 0.5314(2) 0.39151(12) -0.09049(12) 0.0784(6) Uani 1 1 d . . .
H10B H 0.5675 0.4138 -0.1397 0.094 Uiso 1 1 calc R . .
C11 C 0.56305(14) 0.23210(8) 0.22930(10) 0.0444(3) Uani 1 1 d . . .
C12 C 0.63874(16) 0.22942(8) 0.31562(10) 0.0511(4) Uani 1 1 d . . .
H12B H 0.7186 0.1980 0.3251 0.061 Uiso 1 1 calc R . .
C13 C 0.59743(19) 0.27236(10) 0.38682(11) 0.0627(4) Uani 1 1 d . . .
H13B H 0.6495 0.2701 0.4435 0.075 Uiso 1 1 calc R . .
C14 C 0.4784(2) 0.31879(10) 0.37381(12) 0.0702(5) Uani 1 1 d . . .
H14B H 0.4497 0.3474 0.4218 0.084 Uiso 1 1 calc R . .
C15 C 0.40272(18) 0.32254(10) 0.28967(12) 0.0641(5) Uani 1 1 d . . .
H15B H 0.3234 0.3544 0.2813 0.077 Uiso 1 1 calc R . .
N2 N 0.82181(13) 0.10339(7) 0.14521(9) 0.0563(3) Uani 1 1 d . . .
C16A C 0.77964(14) -0.00531(8) 0.22781(10) 0.0466(4) Uani 1 1 d . . .
H16B H 0.7892 -0.0554 0.2573 0.056 Uiso 1 1 calc R . .
C17 C 0.86954(16) 0.02897(9) 0.17895(11) 0.0557(4) Uani 1 1 d . . .
H17A H 0.9531 0.0057 0.1691 0.067 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1A 0.0395(6) 0.0353(6) 0.0495(7) -0.0018(5) 0.0062(5) -0.0021(5)
C56 0.0467(8) 0.0373(7) 0.0504(9) -0.0031(7) 0.0080(7) -0.0082(6)
C1A 0.0460(8) 0.0369(7) 0.0436(8) -0.0042(6) 0.0113(7) -0.0009(6)
C2A 0.0399(7) 0.0395(7) 0.0479(9) 0.0016(6) 0.0086(6) 0.0012(6)
C3A 0.0414(8) 0.0401(8) 0.0604(10) -0.0052(7) 0.0122(7) -0.0040(6)
C4A 0.0651(10) 0.0526(9) 0.0623(11) -0.0180(9) 0.0188(9) -0.0128(8)
C5A 0.0736(12) 0.0719(11) 0.0464(10) -0.0122(9) 0.0111(9) -0.0228(9)
C6A 0.0481(9) 0.0668(10) 0.0502(9) 0.0129(8) 0.0031(8) -0.0159(8)
C7A 0.0413(8) 0.0451(8) 0.0527(9) 0.0124(7) 0.0113(7) -0.0032(6)
C8A 0.0644(10) 0.0500(9) 0.0494(10) 0.0019(7) 0.0121(8) 0.0023(7)
C9A 0.0726(12) 0.0700(11) 0.0592(11) 0.0195(9) 0.0130(9) 0.0048(9)
C10A 0.0627(11) 0.0487(9) 0.0898(14) 0.0220(10) 0.0172(10) 0.0056(8)
C11A 0.0525(9) 0.0393(8) 0.0880(13) -0.0015(8) 0.0199(9) -0.0014(7)
C12A 0.0633(12) 0.1045(15) 0.0686(12) 0.0275(11) -0.0075(10) -0.0291(11)
C13A 0.0434(11) 0.1126(17) 0.1121(19) 0.0626(16) -0.0059(12) -0.0135(11)
C14A 0.0438(10) 0.0811(13) 0.1261(19) 0.0450(14) 0.0214(12) 0.0059(9)
C15A 0.0487(9) 0.0542(9) 0.0852(12) 0.0210(9) 0.0240(9) 0.0042(7)
C1 0.0507(9) 0.0601(9) 0.0672(11) 0.0129(8) -0.0012(8) -0.0033(7)
C2 0.0593(10) 0.0490(8) 0.0511(9) 0.0057(7) -0.0090(8) -0.0102(7)
C3 0.0670(10) 0.0455(8) 0.0464(9) 0.0011(7) -0.0018(8) -0.0125(7)
C4 0.0617(10) 0.0430(8) 0.0532(10) -0.0041(7) 0.0072(8) -0.0079(7)
C5 0.0467(8) 0.0353(7) 0.0501(9) -0.0027(7) 0.0035(7) -0.0080(6)
C6 0.0865(12) 0.0636(10) 0.0528(10) 0.0040(9) 0.0069(9) -0.0121(9)
C7 0.0528(9) 0.0402(7) 0.0563(10) 0.0045(7) 0.0059(8) -0.0016(7)
C8 0.0738(12) 0.0594(10) 0.0654(11) 0.0103(9) -0.0113(9) -0.0026(9)
C9 0.0984(15) 0.0604(11) 0.0654(12) 0.0174(10) -0.0119(11) -0.0060(10)
C10 0.1095(17) 0.0698(12) 0.0532(11) 0.0182(10) 0.0004(11) -0.0180(11)
C11 0.0482(8) 0.0334(7) 0.0508(9) 0.0006(6) 0.0036(7) -0.0064(6)
C12 0.0567(9) 0.0403(8) 0.0546(9) -0.0010(7) 0.0002(7) -0.0035(7)
C13 0.0808(12) 0.0547(9) 0.0501(10) -0.0050(8) -0.0009(9) -0.0024(9)
C14 0.0920(13) 0.0570(10) 0.0629(12) -0.0105(9) 0.0154(10) 0.0099(9)
C15 0.0684(11) 0.0519(9) 0.0737(12) 0.0025(9) 0.0148(10) 0.0136(8)
N2 0.0506(7) 0.0455(7) 0.0758(9) -0.0003(7) 0.0193(7) -0.0063(6)
C16A 0.0402(8) 0.0379(7) 0.0615(10) -0.0029(7) 0.0055(7) -0.0009(6)
C17 0.0434(8) 0.0446(8) 0.0809(11) -0.0054(8) 0.0153(8) -0.0022(7)

_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
N1A C56 1.3752(17) . ?
N1A C16A 1.3779(17) . ?
N1A C1A 1.4882(17) . ?
C56 N2 1.3254(18) . ?
C56 C5 1.4893(19) . ?
C1A C7A 1.5058(19) . ?
C1A C2A 1.5096(18) . ?
C2A C8A 1.384(2) . ?
C2A C3A 1.4105(19) . ?
C3A C11A 1.395(2) . ?
C3A C4A 1.460(2) . ?
C4A C5A 1.332(2) . ?
C5A C6A 1.457(2) . ?
C6A C7A 1.401(2) . ?
C6A C12A 1.405(2) . ?
C7A C15A 1.389(2) . ?
C8A C9A 1.385(2) . ?
C9A C10A 1.376(2) . ?
C10A C11A 1.368(2) . ?
C12A C13A 1.380(3) . ?
C13A C14A 1.368(3) . ?
C14A C15A 1.372(3) . ?
C1 C2 1.496(2) . ?
C1 C7 1.501(2) . ?
C2 C8 1.390(2) . ?
C2 C3 1.402(2) . ?
C3 C6 1.400(2) . ?
C3 C4 1.461(2) . ?
C4 C5 1.354(2) . ?
C5 C11 1.480(2) . ?
C6 C10 1.381(3) . ?
C7 C15 1.390(2) . ?
C7 C11 1.410(2) . ?
C8 C9 1.376(3) . ?
C9 C10 1.372(3) . ?
C11 C12 1.401(2) . ?
C12 C13 1.379(2) . ?
C13 C14 1.382(2) . ?
C14 C15 1.374(2) . ?
N2 C17 1.3774(19) . ?
C16A C17 1.337(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C56 N1A C16A 106.23(11) . . ?
C56 N1A C1A 128.76(11) . . ?
C16A N1A C1A 124.99(11) . . ?
N2 C56 N1A 110.93(12) . . ?
N2 C56 C5 122.71(13) . . ?
N1A C56 C5 126.36(13) . . ?
N1A C1A C7A 113.56(11) . . ?
N1A C1A C2A 111.17(10) . . ?
C7A C1A C2A 109.59(11) . . ?
C8A C2A C3A 119.29(13) . . ?
C8A C2A C1A 119.14(12) . . ?
C3A C2A C1A 121.56(13) . . ?
C11A C3A C2A 117.97(14) . . ?
C11A C3A C4A 118.80(14) . . ?
C2A C3A C4A 123.19(13) . . ?
C5A C4A C3A 127.77(15) . . ?
C4A C5A C6A 126.38(15) . . ?
C7A C6A C12A 118.07(17) . . ?
C7A C6A C5A 123.09(14) . . ?
C12A C6A C5A 118.63(17) . . ?
C15A C7A C6A 119.52(14) . . ?
C15A C7A C1A 119.26(14) . . ?
C6A C7A C1A 121.17(13) . . ?
C2A C8A C9A 121.36(15) . . ?
C10A C9A C8A 119.32(16) . . ?
C11A C10A C9A 120.18(15) . . ?
C10A C11A C3A 121.79(15) . . ?
C13A C12A C6A 120.4(2) . . ?
C14A C13A C12A 120.86(18) . . ?
C13A C14A C15A 119.4(2) . . ?
C14A C15A C7A 121.34(19) . . ?
C2 C1 C7 113.60(12) . . ?
C8 C2 C3 119.51(16) . . ?
C8 C2 C1 121.20(16) . . ?
C3 C2 C1 119.18(14) . . ?
C6 C3 C2 118.15(15) . . ?
C6 C3 C4 119.03(16) . . ?
C2 C3 C4 122.72(14) . . ?
C5 C4 C3 130.50(15) . . ?
C4 C5 C11 124.62(13) . . ?
C4 C5 C56 115.77(13) . . ?
C11 C5 C56 118.79(13) . . ?
C10 C6 C3 121.25(19) . . ?
C15 C7 C11 119.19(14) . . ?
C15 C7 C1 120.79(14) . . ?
C11 C7 C1 119.99(14) . . ?
C9 C8 C2 121.13(19) . . ?
C10 C9 C8 119.88(17) . . ?
C9 C10 C6 119.97(18) . . ?
C12 C11 C7 118.21(14) . . ?
C12 C11 C5 119.57(13) . . ?
C7 C11 C5 122.19(13) . . ?
C13 C12 C11 121.43(15) . . ?
C12 C13 C14 119.87(16) . . ?
C15 C14 C13 119.74(16) . . ?
C14 C15 C7 121.57(15) . . ?
C56 N2 C17 105.22(12) . . ?
C17 C16A N1A 106.74(13) . . ?
C16A C17 N2 110.88(13) . . ?

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              26.37
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.138
_refine_diff_density_min   -0.127
_refine_diff_density_rms    0.027