#------------------------------------------------------------------------------
#$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100865.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100865
_chemical_formula_sum            'C23 H32 Au Cl N2'
_chemical_formula_weight         568.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5735(7)
_cell_length_b                   11.7626(6)
_cell_length_c                   12.9098(6)
_cell_measurement_reflns_used    28583
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.466
_cell_measurement_theta_min      2.292
_cell_volume                     2059.76(17)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32039
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    7.283
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.287418
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00428(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+3.4771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                5883
_reflns_number_total             6242
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.195987(6) 0.052787(7) 0.361363(6) 0.01650(4) Uani 1 1 d U . .
Cl1 Cl 0.23231(5) -0.04848(5) 0.52166(5) 0.02295(11) Uani 1 1 d U . .
C4 C -0.02174(16) 0.1305(2) 0.14926(19) 0.0175(4) Uani 1 1 d U . .
N1 N 0.07522(14) 0.16829(17) 0.14611(16) 0.0172(3) Uani 1 1 d U . .
N2 N 0.23134(14) 0.20234(17) 0.19072(16) 0.0170(3) Uani 1 1 d U . .
C12 C -0.02789(17) 0.0004(2) 0.14720(19) 0.0191(4) Uani 1 1 d U . .
H12A H 0.0259 -0.0313 0.2124 0.023 Uiso 1 1 calc R . .
H12B H -0.0202 -0.0289 0.0789 0.023 Uiso 1 1 calc R . .
C13 C -0.12866(19) -0.0366(2) 0.1498(2) 0.0216(4) Uani 1 1 d U . .
H13 H -0.1326 -0.1215 0.1490 0.026 Uiso 1 1 calc R . .
C7 C -0.21069(19) 0.0109(2) 0.0474(2) 0.0262(5) Uani 1 1 d U . .
H7A H -0.2757 -0.0141 0.0469 0.031 Uiso 1 1 calc R . .
H7B H -0.2030 -0.0177 -0.0211 0.031 Uiso 1 1 calc R . .
C6 C -0.20481(18) 0.1412(2) 0.0507(2) 0.0255(5) Uani 1 1 d U . .
H6 H -0.2587 0.1726 -0.0161 0.031 Uiso 1 1 calc R . .
C8 C -0.2172(2) 0.1861(2) 0.1554(3) 0.0295(5) Uani 1 1 d U . .
H8A H -0.2818 0.1621 0.1568 0.035 Uiso 1 1 calc R . .
H8B H -0.2148 0.2702 0.1562 0.035 Uiso 1 1 calc R . .
C9 C -0.13364(19) 0.1387(2) 0.2578(2) 0.0254(5) Uani 1 1 d U . .
H9 H -0.1411 0.1679 0.3271 0.030 Uiso 1 1 calc R . .
C10 C -0.13785(19) 0.0085(2) 0.2569(2) 0.0250(5) Uani 1 1 d U . .
H10A H -0.0835 -0.0219 0.3224 0.030 Uiso 1 1 calc R . .
H10B H -0.2010 -0.0170 0.2614 0.030 Uiso 1 1 calc R . .
C11 C -0.03412(18) 0.1771(2) 0.2549(2) 0.0214(4) Uani 1 1 d U . .
H11A H 0.0200 0.1486 0.3218 0.026 Uiso 1 1 calc R . .
H11B H -0.0309 0.2611 0.2552 0.026 Uiso 1 1 calc R . .
C5 C -0.10501(17) 0.1784(2) 0.0477(2) 0.0219(4) Uani 1 1 d U . .
H5A H -0.0980 0.1503 -0.0214 0.026 Uiso 1 1 calc R . .
H5B H -0.1012 0.2624 0.0480 0.026 Uiso 1 1 calc R . .
C1 C 0.16563(16) 0.14601(19) 0.22436(18) 0.0175(4) Uani 1 1 d U . .
C2 C 0.08535(17) 0.2382(2) 0.06427(19) 0.0208(4) Uani 1 1 d U . .
H2 H 0.0334 0.2660 0.0005 0.025 Uiso 1 1 calc R . .
C3 C 0.18193(17) 0.2592(2) 0.09174(19) 0.0205(4) Uani 1 1 d U . .
H3 H 0.2110 0.3045 0.0510 0.025 Uiso 1 1 calc R . .
C15 C 0.33924(16) 0.21345(19) 0.25489(18) 0.0166(4) Uani 1 1 d U . .
C23 C 0.39011(17) 0.0967(2) 0.2761(2) 0.0195(4) Uani 1 1 d U . .
H23A H 0.3600 0.0475 0.3173 0.023 Uiso 1 1 calc R . .
H23B H 0.3811 0.0595 0.2043 0.023 Uiso 1 1 calc R . .
C20 C 0.50048(17) 0.1113(2) 0.3440(2) 0.0215(4) Uani 1 1 d U . .
H20 H 0.5331 0.0351 0.3587 0.026 Uiso 1 1 calc R . .
C21 C 0.51430(18) 0.1699(2) 0.4553(2) 0.0240(5) Uani 1 1 d U . .
H21A H 0.4843 0.1229 0.4982 0.029 Uiso 1 1 calc R . .
H21B H 0.5855 0.1782 0.4999 0.029 Uiso 1 1 calc R . .
C22 C 0.46526(18) 0.2874(2) 0.4330(2) 0.0234(4) Uani 1 1 d U . .
H22 H 0.4747 0.3255 0.5054 0.028 Uiso 1 1 calc R . .
C18 C 0.51118(19) 0.3607(2) 0.3664(2) 0.0262(5) Uani 1 1 d U . .
H18A H 0.4791 0.4362 0.3517 0.031 Uiso 1 1 calc R . .
H18B H 0.5823 0.3718 0.4096 0.031 Uiso 1 1 calc R . .
C17 C 0.49721(17) 0.3012(2) 0.2564(2) 0.0231(5) Uani 1 1 d U . .
H17 H 0.5274 0.3486 0.2129 0.028 Uiso 1 1 calc R . .
C19 C 0.54744(18) 0.1849(2) 0.2792(2) 0.0240(5) Uani 1 1 d U . .
H19A H 0.5401 0.1474 0.2079 0.029 Uiso 1 1 calc R . .
H19B H 0.6187 0.1943 0.3228 0.029 Uiso 1 1 calc R . .
C16 C 0.38644(17) 0.2866(2) 0.1888(2) 0.0214(4) Uani 1 1 d U . .
H16A H 0.3771 0.2494 0.1169 0.026 Uiso 1 1 calc R . .
H16B H 0.3541 0.3620 0.1733 0.026 Uiso 1 1 calc R . .
C24 C 0.35473(17) 0.2732(2) 0.36595(19) 0.0203(4) Uani 1 1 d U . .
H24A H 0.3225 0.3487 0.3515 0.024 Uiso 1 1 calc R . .
H24B H 0.3242 0.2276 0.4093 0.024 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
Au1 0.01526(5) 0.01949(5) 0.01472(5) 0.00229(3) 0.00545(3) -0.00028(3)
Cl1 0.0275(3) 0.0235(3) 0.0171(2) 0.00447(18) 0.0074(2) 0.0004(2)
C4 0.0142(9) 0.0205(10) 0.0186(9) 0.0009(7) 0.0068(7) -0.0011(7)
N1 0.0144(8) 0.0210(9) 0.0160(8) 0.0024(7) 0.0052(6) -0.0001(7)
N2 0.0148(8) 0.0211(9) 0.0156(8) 0.0017(7) 0.0060(6) 0.0000(7)
C12 0.0186(10) 0.0193(10) 0.0196(10) -0.0004(8) 0.0070(8) -0.0024(8)
C13 0.0203(10) 0.0209(10) 0.0238(11) 0.0008(8) 0.0083(9) -0.0050(8)
C7 0.0190(10) 0.0318(13) 0.0252(11) 0.0028(10) 0.0050(9) -0.0062(9)
C6 0.0143(9) 0.0318(13) 0.0289(12) 0.0083(10) 0.0060(9) 0.0001(9)
C8 0.0209(11) 0.0271(12) 0.0451(15) 0.0031(11) 0.0175(11) 0.0027(9)
C9 0.0222(11) 0.0301(12) 0.0291(12) -0.0027(9) 0.0156(9) -0.0027(9)
C10 0.0231(11) 0.0306(12) 0.0239(11) 0.0024(9) 0.0115(9) -0.0042(9)
C11 0.0196(10) 0.0236(11) 0.0237(10) -0.0028(8) 0.0111(9) -0.0023(8)
C5 0.0157(9) 0.0253(11) 0.0235(11) 0.0073(8) 0.0056(8) 0.0004(8)
C1 0.0155(9) 0.0190(10) 0.0179(9) 0.0005(7) 0.0061(8) -0.0007(7)
C2 0.0179(10) 0.0255(11) 0.0181(10) 0.0046(8) 0.0055(8) -0.0003(8)
C3 0.0177(9) 0.0247(11) 0.0183(10) 0.0046(8) 0.0055(8) 0.0005(8)
C15 0.0138(9) 0.0196(10) 0.0162(9) 0.0007(7) 0.0053(7) 0.0004(7)
C23 0.0178(9) 0.0195(10) 0.0212(10) 0.0011(8) 0.0071(8) 0.0016(8)
C20 0.0170(10) 0.0233(11) 0.0239(11) 0.0023(8) 0.0070(8) 0.0018(8)
C21 0.0192(10) 0.0318(12) 0.0185(10) 0.0041(9) 0.0041(8) 0.0003(9)
C22 0.0183(10) 0.0294(12) 0.0204(10) -0.0038(9) 0.0045(8) -0.0032(9)
C18 0.0182(10) 0.0245(12) 0.0334(13) -0.0002(9) 0.0065(9) -0.0039(9)
C17 0.0156(10) 0.0281(12) 0.0256(11) 0.0064(9) 0.0074(9) -0.0007(9)
C19 0.0169(10) 0.0311(12) 0.0256(11) 0.0030(9) 0.0095(9) 0.0032(9)
C16 0.0160(9) 0.0273(11) 0.0210(10) 0.0063(8) 0.0069(8) 0.0003(8)
C24 0.0166(9) 0.0238(11) 0.0201(10) -0.0038(8) 0.0063(8) -0.0006(8)
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'
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
C1 Au1 Cl1 178.07(7) . . ?
N1 C4 C12 110.27(18) . . ?
N1 C4 C5 109.13(18) . . ?
C12 C4 C5 109.24(19) . . ?
N1 C4 C11 109.62(18) . . ?
C12 C4 C11 110.22(18) . . ?
C5 C4 C11 108.33(19) . . ?
C1 N1 C2 109.59(19) . . ?
C1 N1 C4 126.18(19) . . ?
C2 N1 C4 124.13(19) . . ?
C1 N2 C3 109.88(19) . . ?
C1 N2 C15 126.02(18) . . ?
C3 N2 C15 123.79(19) . . ?
C4 C12 C13 109.36(19) . . ?
C7 C13 C10 110.8(2) . . ?
C7 C13 C12 109.1(2) . . ?
C10 C13 C12 108.7(2) . . ?
C13 C7 C6 108.9(2) . . ?
C8 C6 C5 110.2(2) . . ?
C8 C6 C7 110.3(2) . . ?
C5 C6 C7 109.2(2) . . ?
C6 C8 C9 108.9(2) . . ?
C10 C9 C11 109.3(2) . . ?
C10 C9 C8 109.8(2) . . ?
C11 C9 C8 109.3(2) . . ?
C13 C10 C9 109.7(2) . . ?
C9 C11 C4 109.6(2) . . ?
C4 C5 C6 109.60(19) . . ?
N2 C1 N1 105.84(19) . . ?
N2 C1 Au1 126.81(16) . . ?
N1 C1 Au1 127.34(16) . . ?
C3 C2 N1 107.5(2) . . ?
C2 C3 N2 107.2(2) . . ?
N2 C15 C24 108.88(17) . . ?
N2 C15 C23 111.26(18) . . ?
C24 C15 C23 110.18(18) . . ?
N2 C15 C16 109.59(18) . . ?
C24 C15 C16 108.57(19) . . ?
C23 C15 C16 108.30(18) . . ?
C20 C23 C15 109.75(19) . . ?
C19 C20 C23 109.7(2) . . ?
C19 C20 C21 109.0(2) . . ?
C23 C20 C21 109.61(19) . . ?
C22 C21 C20 109.56(19) . . ?
C24 C22 C18 109.2(2) . . ?
C24 C22 C21 109.2(2) . . ?
C18 C22 C21 110.1(2) . . ?
C17 C18 C22 109.0(2) . . ?
C18 C17 C19 109.8(2) . . ?
C18 C17 C16 109.5(2) . . ?
C19 C17 C16 109.8(2) . . ?
C20 C19 C17 109.5(2) . . ?
C17 C16 C15 109.71(19) . . ?
C22 C24 C15 109.99(19) . . ?
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 C1 1.989(2) . ?
Au1 Cl1 2.2761(6) . ?
C4 N1 1.496(3) . ?
C4 C12 1.532(3) . ?
C4 C5 1.532(3) . ?
C4 C11 1.541(3) . ?
N1 C1 1.361(3) . ?
N1 C2 1.388(3) . ?
N2 C1 1.360(3) . ?
N2 C3 1.388(3) . ?
N2 C15 1.491(3) . ?
C12 C13 1.544(3) . ?
C13 C7 1.528(4) . ?
C13 C10 1.532(4) . ?
C7 C6 1.534(4) . ?
C6 C8 1.522(4) . ?
C6 C5 1.533(3) . ?
C8 C9 1.537(4) . ?
C9 C10 1.532(4) . ?
C9 C11 1.533(3) . ?
C2 C3 1.343(3) . ?
C15 C24 1.537(3) . ?
C15 C23 1.537(3) . ?
C15 C16 1.539(3) . ?
C23 C20 1.534(3) . ?
C20 C19 1.529(3) . ?
C20 C21 1.539(4) . ?
C21 C22 1.533(4) . ?
C22 C24 1.534(3) . ?
C22 C18 1.533(4) . ?
C18 C17 1.529(4) . ?
C17 C19 1.528(4) . ?
C17 C16 1.538(3) . ?