#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100864.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_1100864
_chemical_formula_sum     'C30 H48 Au2 Cl2 N4'
_chemical_formula_weight          929.56
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    P2(1)/c
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'
_cell_length_a                    9.5570(5)
_cell_length_b                    19.4416(10)
_cell_length_c                    17.6956(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  103.1440(10)
_cell_angle_gamma                 90.00
_cell_volume                      3201.8(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     396(2)
_cell_measurement_reflns_used     32924
_cell_measurement_theta_min       2.189
_cell_measurement_theta_max       30.660
_exptl_crystal_description        plate
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.5
_exptl_crystal_size_min           0.4
_exptl_crystal_density_meas       0
_exptl_crystal_density_diffrn     1.928
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1792
_exptl_absorpt_coefficient_mu     9.346
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.360949
_exptl_absorpt_correction_T_max   1.000000
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       396(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   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19002
_diffrn_reflns_av_R_equivalents   0.0476
_diffrn_reflns_av_sigmaI/netI     0.0291
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.19
_diffrn_reflns_theta_max          20.00
_reflns_number_total              2987
_reflns_number_gt                 2894
_reflns_threshold_expression      >2sigma(I)
_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^)+(0.0353P)^2^+63.5851P] 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     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00210(11)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          2987
_refine_ls_number_parameters      154
_refine_ls_number_restraints      38
_refine_ls_R_factor_all           0.0386
_refine_ls_R_factor_gt            0.0371
_refine_ls_wR_factor_ref          0.0888
_refine_ls_wR_factor_gt           0.0881
_refine_ls_goodness_of_fit_ref    1.079
_refine_ls_restrained_S_all       1.073
_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 0.02105(5) 0.22950(2) 0.27731(2) 0.0136(2) Uiso 1 1 d U . .
Cl1 Cl 0.2468(3) 0.18267(15) 0.28974(16) 0.0179(7) Uiso 1 1 d U . .
N1 N -0.2916(10) 0.2336(5) 0.2829(5) 0.021(2) Uiso 1 1 d U . .
C1 C -0.1749(13) 0.2676(6) 0.2684(7) 0.021(3) Uiso 1 1 d U . .
Au2 Au 0.25424(5) 0.38135(2) 0.36014(2) 0.0133(2) Uiso 1 1 d U . .
Cl2 Cl 0.2697(3) 0.37187(15) 0.23383(16) 0.0182(7) Uiso 1 1 d U . .
N2 N -0.2235(9) 0.3311(5) 0.2469(5) 0.014(2) Uiso 1 1 d U . .
C2 C -0.4097(13) 0.2771(6) 0.2699(7) 0.021(3) Uiso 1 1 d U . .
H2 H -0.5017 0.2662 0.2752 0.025 Uiso 1 1 calc R . .
N3 N 0.2582(9) 0.4475(5) 0.5154(5) 0.014(2) Uiso 1 1 d U . .
C3 C -0.3654(13) 0.3379(7) 0.2483(7) 0.020(3) Uiso 1 1 d U . .
H3 H -0.4208 0.3775 0.2364 0.025 Uiso 1 1 calc R . .
N4 N 0.2441(10) 0.3371(5) 0.5210(5) 0.015(2) Uiso 1 1 d U . .
C4 C -0.2946(13) 0.1610(6) 0.3047(6) 0.018(3) Uiso 1 1 d U . .
H4 H -0.1988 0.1416 0.3079 0.021 Uiso 1 1 calc R . .
C5 C -0.4013(13) 0.1213(6) 0.2429(7) 0.023(3) Uiso 1 1 d U . .
H5A H -0.4965 0.1408 0.2373 0.027 Uiso 1 1 calc R . .
H5B H -0.3744 0.1254 0.1934 0.027 Uiso 1 1 calc R . .
C6 C -0.4039(14) 0.0459(7) 0.2649(7) 0.028(3) Uiso 1 1 d U . .
H6A H -0.4754 0.0221 0.2260 0.034 Uiso 1 1 calc R . .
H6B H -0.3110 0.0255 0.2654 0.034 Uiso 1 1 calc R . .
C7 C -0.4379(14) 0.0364(7) 0.3429(7) 0.031(3) Uiso 1 1 d U . .
H7A H -0.4323 -0.0120 0.3563 0.037 Uiso 1 1 calc R . .
H7B H -0.5353 0.0519 0.3407 0.037 Uiso 1 1 calc R . .
C8 C -0.3347(14) 0.0765(7) 0.4045(7) 0.028(3) Uiso 1 1 d U . .
H8A H -0.2390 0.0574 0.4107 0.034 Uiso 1 1 calc R . .
H8B H -0.3627 0.0716 0.4536 0.034 Uiso 1 1 calc R . .
C9 C -0.3314(14) 0.1525(7) 0.3844(7) 0.025(3) Uiso 1 1 d U . .
H9A H -0.2599 0.1760 0.4237 0.030 Uiso 1 1 calc R . .
H9B H -0.4243 0.1731 0.3833 0.030 Uiso 1 1 calc R . .
C10 C -0.1329(13) 0.3866(6) 0.2239(6) 0.015(3) Uiso 1 1 d U . .
H10 H -0.0331 0.3705 0.2367 0.018 Uiso 1 1 calc R . .
C11 C -0.1744(13) 0.3992(6) 0.1366(7) 0.020(3) Uiso 1 1 d U . .
H11A H -0.1641 0.3570 0.1091 0.024 Uiso 1 1 calc R . .
H11B H -0.2740 0.4137 0.1215 0.024 Uiso 1 1 calc R . .
C12 C -0.0769(13) 0.4552(6) 0.1150(7) 0.020(3) Uiso 1 1 d U . .
H12A H -0.1074 0.4651 0.0600 0.024 Uiso 1 1 calc R . .
H12B H 0.0211 0.4383 0.1250 0.024 Uiso 1 1 calc R . .
C13 C -0.0809(12) 0.5215(6) 0.1609(6) 0.015(3) Uiso 1 1 d U . .
H13A H -0.1759 0.5418 0.1457 0.018 Uiso 1 1 calc R . .
H13B H -0.0126 0.5541 0.1485 0.018 Uiso 1 1 calc R . .
C14 C -0.0444(12) 0.5079(6) 0.2492(6) 0.019(3) Uiso 1 1 d U . .
H14A H 0.0555 0.4942 0.2657 0.023 Uiso 1 1 calc R . .
H14B H -0.0575 0.5499 0.2763 0.023 Uiso 1 1 calc R . .
C15 C -0.1396(12) 0.4518(6) 0.2699(6) 0.015(3) Uiso 1 1 d U . .
H15A H -0.2381 0.4680 0.2596 0.018 Uiso 1 1 calc R . .
H15B H -0.1095 0.4417 0.3249 0.018 Uiso 1 1 calc R . .
C16 C 0.2509(11) 0.3894(6) 0.4725(6) 0.011(3) Uiso 1 1 d U . .
C17 C 0.2597(12) 0.4304(6) 0.5911(7) 0.018(3) Uiso 1 1 d U . .
H17 H 0.2672 0.4609 0.6323 0.022 Uiso 1 1 calc R . .
C18 C 0.2484(12) 0.3612(6) 0.5947(7) 0.020(3) Uiso 1 1 d U . .
H18 H 0.2443 0.3351 0.6382 0.024 Uiso 1 1 calc R . .
C19 C 0.2688(12) 0.5179(6) 0.4847(6) 0.017(3) Uiso 1 1 d U . .
H19 H 0.3113 0.5137 0.4394 0.020 Uiso 1 1 calc R . .
C20 C 0.1225(12) 0.5519(6) 0.4573(7) 0.020(3) Uiso 1 1 d U . .
H20A H 0.0774 0.5575 0.5008 0.024 Uiso 1 1 calc R . .
H20B H 0.0609 0.5229 0.4190 0.024 Uiso 1 1 calc R . .
C21 C 0.1403(14) 0.6219(6) 0.4218(7) 0.027(3) Uiso 1 1 d U . .
H21A H 0.1778 0.6156 0.3757 0.032 Uiso 1 1 calc R . .
H21B H 0.0472 0.6440 0.4063 0.032 Uiso 1 1 calc R . .
C22 C 0.2418(14) 0.6681(7) 0.4788(8) 0.036(3) Uiso 1 1 d U . .
H22A H 0.2555 0.7109 0.4533 0.043 Uiso 1 1 calc R . .
H22B H 0.1987 0.6789 0.5220 0.043 Uiso 1 1 calc R . .
C23 C 0.3862(13) 0.6342(6) 0.5092(7) 0.025(3) Uiso 1 1 d U . .
H23A H 0.4448 0.6630 0.5489 0.030 Uiso 1 1 calc R . .
H23B H 0.4355 0.6292 0.4673 0.030 Uiso 1 1 calc R . .
C24 C 0.3672(13) 0.5639(6) 0.5431(7) 0.020(3) Uiso 1 1 d U . .
H24A H 0.4604 0.5420 0.5596 0.023 Uiso 1 1 calc R . .
H24B H 0.3273 0.5696 0.5884 0.023 Uiso 1 1 calc R . .
C25 C 0.2409(12) 0.2627(6) 0.5003(7) 0.015(3) Uiso 1 1 d U . .
H25 H 0.2417 0.2596 0.4451 0.018 Uiso 1 1 calc R . .
C26 C 0.1023(13) 0.2290(6) 0.5107(7) 0.019(3) Uiso 1 1 d U . .
H26A H 0.0200 0.2536 0.4806 0.023 Uiso 1 1 calc R . .
H26B H 0.0978 0.2308 0.5649 0.023 Uiso 1 1 calc R . .
C27 C 0.0989(13) 0.1537(6) 0.4835(7) 0.021(3) Uiso 1 1 d U . .
H27A H 0.0143 0.1313 0.4936 0.025 Uiso 1 1 calc R . .
H27B H 0.0917 0.1527 0.4280 0.025 Uiso 1 1 calc R . .
C28 C 0.2324(12) 0.1142(6) 0.5244(7) 0.022(3) Uiso 1 1 d U . .
H28A H 0.2307 0.0687 0.5018 0.026 Uiso 1 1 calc R . .
H28B H 0.2315 0.1088 0.5788 0.026 Uiso 1 1 calc R . .
C29 C 0.3694(13) 0.1509(6) 0.5177(7) 0.025(3) Uiso 1 1 d U . .
H29A H 0.3776 0.1498 0.4641 0.030 Uiso 1 1 calc R . .
H29B H 0.4515 0.1267 0.5487 0.030 Uiso 1 1 calc R . .
C30 C 0.3723(13) 0.2256(6) 0.5449(7) 0.019(3) Uiso 1 1 d U . .
H30A H 0.3744 0.2269 0.5999 0.023 Uiso 1 1 calc R . .
H30B H 0.4581 0.2481 0.5367 0.023 Uiso 1 1 calc R . .
_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 C1 1.987(12) . ?
Au1 Cl1 2.306(3) . ?
N1 C1 1.370(15) . ?
N1 C2 1.386(16) . ?
N1 C4 1.467(15) . ?
C1 N2 1.343(15) . ?
Au2 C16 2.003(11) . ?
Au2 Cl2 2.281(3) . ?
N2 C3 1.368(15) . ?
N2 C10 1.496(15) . ?
C2 C3 1.341(17) . ?
N3 C16 1.354(14) . ?
N3 C17 1.378(14) . ?
N3 C19 1.483(15) . ?
N4 C16 1.341(14) . ?
N4 C18 1.378(15) . ?
N4 C25 1.490(15) . ?
C4 C5 1.524(17) . ?
C4 C9 1.538(17) . ?
C5 C6 1.517(17) . ?
C6 C7 1.500(18) . ?
C7 C8 1.510(18) . ?
C8 C9 1.524(18) . ?
C10 C15 1.515(16) . ?
C10 C11 1.526(16) . ?
C11 C12 1.537(17) . ?
C12 C13 1.527(16) . ?
C13 C14 1.544(16) . ?
C14 C15 1.519(16) . ?
C17 C18 1.352(17) . ?
C19 C24 1.521(16) . ?
C19 C20 1.523(16) . ?
C20 C21 1.525(17) . ?
C21 C22 1.523(18) . ?
C22 C23 1.514(18) . ?
C23 C24 1.519(17) . ?
C25 C30 1.506(16) . ?
C25 C26 1.526(16) . ?
C26 C27 1.540(17) . ?
C27 C28 1.524(17) . ?
C28 C29 1.519(17) . ?
C29 C30 1.527(17) . ?
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 178.3(4) . . ?
C1 N1 C2 110.0(10) . . ?
C1 N1 C4 125.4(10) . . ?
C2 N1 C4 124.5(10) . . ?
N2 C1 N1 104.6(10) . . ?
N2 C1 Au1 128.6(9) . . ?
N1 C1 Au1 126.8(9) . . ?
C16 Au2 Cl2 177.3(3) . . ?
C1 N2 C3 111.4(10) . . ?
C1 N2 C10 123.8(9) . . ?
C3 N2 C10 124.8(10) . . ?
C3 C2 N1 106.7(11) . . ?
C16 N3 C17 109.3(9) . . ?
C16 N3 C19 124.3(9) . . ?
C17 N3 C19 126.3(9) . . ?
C2 C3 N2 107.3(11) . . ?
C16 N4 C18 110.5(9) . . ?
C16 N4 C25 125.5(9) . . ?
C18 N4 C25 123.9(9) . . ?
N1 C4 C5 110.4(9) . . ?
N1 C4 C9 111.4(9) . . ?
C5 C4 C9 110.5(10) . . ?
C6 C5 C4 110.6(10) . . ?
C7 C6 C5 112.0(11) . . ?
C6 C7 C8 111.0(11) . . ?
C7 C8 C9 112.1(11) . . ?
C8 C9 C4 109.8(10) . . ?
C15 C10 N2 111.1(9) . . ?
C15 C10 C11 112.1(10) . . ?
N2 C10 C11 111.0(9) . . ?
C12 C11 C10 109.5(9) . . ?
C11 C12 C13 112.1(9) . . ?
C12 C13 C14 111.5(10) . . ?
C15 C14 C13 110.9(9) . . ?
C14 C15 C10 111.8(9) . . ?
N4 C16 N3 106.2(9) . . ?
N4 C16 Au2 126.1(8) . . ?
N3 C16 Au2 127.6(8) . . ?
C18 C17 N3 107.6(10) . . ?
C17 C18 N4 106.3(10) . . ?
N3 C19 C24 112.1(9) . . ?
N3 C19 C20 112.5(9) . . ?
C24 C19 C20 110.0(10) . . ?
C19 C20 C21 109.7(10) . . ?
C22 C21 C20 111.5(11) . . ?
C23 C22 C21 111.7(11) . . ?
C22 C23 C24 110.5(10) . . ?
C19 C24 C23 111.8(10) . . ?
N4 C25 C30 111.6(9) . . ?
N4 C25 C26 110.9(9) . . ?
C30 C25 C26 112.0(10) . . ?
C25 C26 C27 109.1(9) . . ?
C28 C27 C26 112.0(10) . . ?
C27 C28 C29 111.7(10) . . ?
C28 C29 C30 112.1(10) . . ?
C25 C30 C29 109.7(10) . . ?
_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              20.00
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    3.072
_refine_diff_density_min   -1.914
_refine_diff_density_rms    0.167