# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014
#######################################################################
#
# 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/.
#
# Audit and citation data items have may been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
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data_AH164_2
_database_code_depnum_ccdc_archive 'CCDC 1031067'
_audit_update_record
;
2014-10-26 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2013
#==============================================================================
# CHEMICAL DATA
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C53 H59 N2 P3, 0.5 (C6 H6)'
_chemical_formula_sum 'C56 H62 N2 P3'
_chemical_formula_weight 855.98
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'
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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 11.3859(3)
_cell_length_b 32.6880(10)
_cell_length_c 13.0222(4)
_cell_angle_alpha 90
_cell_angle_beta 96.019(2)
_cell_angle_gamma 90
_cell_volume 4819.9(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 9901
_cell_measurement_theta_min 2.19
_cell_measurement_theta_max 24.19
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.180
_exptl_crystal_F_000 1828
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.520
_exptl_crystal_size_mid 0.290
_exptl_crystal_size_min 0.170
_exptl_absorpt_coefficient_mu 0.162
_shelx_estimated_absorpt_T_min 0.921
_shelx_estimated_absorpt_T_max 0.973
_exptl_absorpt_correction_type numerical
_exptl_absorpt_correction_T_min 0.6644
_exptl_absorpt_correction_T_max 0.7464
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)'
#==============================================================================
# EXPERIMENTAL DATA
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 79076
_diffrn_reflns_av_unetI/netI 0.0602
_diffrn_reflns_av_R_equivalents 0.0574
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -46
_diffrn_reflns_limit_k_max 40
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min 1.691
_diffrn_reflns_theta_max 30.500
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total 14699
_reflns_number_gt 9071
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker Apex V7.51A'
_computing_cell_refinement 'Bruker Apex V7.51A'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material SHELXL-2013
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
All H atoms were positioned geometrically and refined using a
riding model, with C---H = 0.98 (methyl groups), 0.99\%A (methylene groups),
1.00\%A (methine groups) or 0.95 \%A (aryl CH) and with U~iso~(H) =
1.5 times U~eq~(C) (methyl groups) or with U~iso~(H) = 1.2 times
U~eq~(C) (methylene groups, aryl CH, methine groups).
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^ > 2\s(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
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+1.3157P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 14699
_refine_ls_number_parameters 565
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0986
_refine_ls_R_factor_gt 0.0525
_refine_ls_wR_factor_ref 0.1472
_refine_ls_wR_factor_gt 0.1238
_refine_ls_goodness_of_fit_ref 1.049
_refine_ls_restrained_S_all 1.049
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15554(4) 0.64731(2) 0.51708(4) 0.03226(12) Uani 1 1 d . . . . .
P2 P 0.37586(4) 0.62155(2) 0.64857(3) 0.02998(11) Uani 1 1 d . . . . .
P3 P 0.35245(4) 0.58664(2) 0.50192(4) 0.03254(12) Uani 1 1 d . . . . .
N1 N 0.24488(12) 0.64882(4) 0.63184(11) 0.0291(3) Uani 1 1 d . . . . .
N2 N 0.43091(12) 0.63191(4) 0.53487(10) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.17998(15) 0.65784(5) 0.71970(14) 0.0313(4) Uani 1 1 d . . . . .
C2 C 0.15105(16) 0.69842(5) 0.74046(14) 0.0334(4) Uani 1 1 d . . . . .
C3 C 0.07648(18) 0.70613(6) 0.81720(16) 0.0457(5) Uani 1 1 d . . . . .
H3 H 0.0544 0.7335 0.8305 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0347(2) 0.67485(7) 0.87361(18) 0.0548(6) Uani 1 1 d . . . . .
H4 H -0.0173 0.6805 0.9243 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0686(2) 0.63513(7) 0.85634(17) 0.0512(6) Uani 1 1 d . . . . .
H5 H 0.0418 0.6137 0.8972 0.061 Uiso 1 1 calc R U . . .
C6 C 0.14144(17) 0.62604(6) 0.77994(15) 0.0371(4) Uani 1 1 d . . . . .
C7 C 0.17972(16) 0.58267(6) 0.76879(14) 0.0352(4) Uani 1 1 d . . . . .
C8 C 0.27801(17) 0.56863(6) 0.83205(15) 0.0402(4) Uani 1 1 d . . . . .
C9 C 0.31454(18) 0.52861(6) 0.82116(16) 0.0436(5) Uani 1 1 d . . . . .
H9 H 0.3814 0.5190 0.8642 0.052 Uiso 1 1 calc R U . . .
C10 C 0.25732(18) 0.50220(6) 0.75007(16) 0.0435(5) Uani 1 1 d . . . . .
C11 C 0.15773(17) 0.51653(6) 0.69003(16) 0.0400(4) Uani 1 1 d . . . . .
H11 H 0.1170 0.4987 0.6409 0.048 Uiso 1 1 calc R U . . .
C12 C 0.11603(16) 0.55596(6) 0.69960(15) 0.0359(4) Uani 1 1 d . . . . .
C13 C 0.3439(2) 0.59566(8) 0.91263(17) 0.0575(6) Uani 1 1 d . . . . .
H13A H 0.4099 0.5804 0.9486 0.086 Uiso 1 1 calc R U . . .
H13B H 0.2902 0.6045 0.9625 0.086 Uiso 1 1 calc R U . . .
H13C H 0.3743 0.6197 0.8791 0.086 Uiso 1 1 calc R U . . .
C14 C 0.2999(2) 0.45895(7) 0.7412(2) 0.0642(7) Uani 1 1 d . . . . .
H14A H 0.3052 0.4458 0.8092 0.096 Uiso 1 1 calc R U . . .
H14B H 0.3779 0.4591 0.7159 0.096 Uiso 1 1 calc R U . . .
H14C H 0.2442 0.4438 0.6929 0.096 Uiso 1 1 calc R U . . .
C15 C -0.00027(17) 0.56873(6) 0.64295(17) 0.0440(5) Uani 1 1 d . . . . .
H15A H 0.0110 0.5935 0.6027 0.066 Uiso 1 1 calc R U . . .
H15B H -0.0570 0.5743 0.6929 0.066 Uiso 1 1 calc R U . . .
H15C H -0.0305 0.5467 0.5964 0.066 Uiso 1 1 calc R U . . .
C16 C 0.19834(15) 0.73529(5) 0.69123(13) 0.0312(4) Uani 1 1 d . . . . .
C17 C 0.12551(17) 0.75870(6) 0.62027(14) 0.0367(4) Uani 1 1 d . . . . .
C18 C 0.16644(19) 0.79609(6) 0.58840(15) 0.0411(5) Uani 1 1 d . . . . .
H18 H 0.1172 0.8118 0.5400 0.049 Uiso 1 1 calc R U . . .
C19 C 0.27672(19) 0.81129(6) 0.62463(15) 0.0417(5) Uani 1 1 d . . . . .
C20 C 0.34771(17) 0.78750(6) 0.69404(15) 0.0393(4) Uani 1 1 d . . . . .
H20 H 0.4239 0.7973 0.7193 0.047 Uiso 1 1 calc R U . . .
C21 C 0.31069(16) 0.74982(6) 0.72768(14) 0.0347(4) Uani 1 1 d . . . . .
C22 C 0.00394(18) 0.74403(7) 0.58008(18) 0.0509(5) Uani 1 1 d . . . . .
H22A H -0.0413 0.7381 0.6383 0.076 Uiso 1 1 calc R U . . .
H22B H 0.0106 0.7192 0.5391 0.076 Uiso 1 1 calc R U . . .
H22C H -0.0365 0.7653 0.5367 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3177(2) 0.85254(6) 0.59077(19) 0.0594(6) Uani 1 1 d . . . . .
H23A H 0.4024 0.8556 0.6120 0.089 Uiso 1 1 calc R U . . .
H23B H 0.2743 0.8741 0.6229 0.089 Uiso 1 1 calc R U . . .
H23C H 0.3031 0.8548 0.5155 0.089 Uiso 1 1 calc R U . . .
C24 C 0.38928(19) 0.72574(7) 0.80530(17) 0.0510(5) Uani 1 1 d . . . . .
H24A H 0.3481 0.7207 0.8665 0.076 Uiso 1 1 calc R U . . .
H24B H 0.4618 0.7412 0.8251 0.076 Uiso 1 1 calc R U . . .
H24C H 0.4092 0.6995 0.7749 0.076 Uiso 1 1 calc R U . . .
C25 C 0.54573(14) 0.64323(5) 0.51031(13) 0.0266(3) Uani 1 1 d . . . . .
C26 C 0.55440(14) 0.66685(5) 0.42193(13) 0.0274(3) Uani 1 1 d . . . . .
C27 C 0.66560(15) 0.67920(6) 0.39826(15) 0.0351(4) Uani 1 1 d . . . . .
H27 H 0.6721 0.6949 0.3377 0.042 Uiso 1 1 calc R U . . .
C28 C 0.76644(16) 0.66908(6) 0.46131(16) 0.0418(5) Uani 1 1 d . . . . .
H28 H 0.8413 0.6788 0.4460 0.050 Uiso 1 1 calc R U . . .
C29 C 0.75759(16) 0.64474(6) 0.54683(16) 0.0403(5) Uani 1 1 d . . . . .
H29 H 0.8272 0.6374 0.5894 0.048 Uiso 1 1 calc R U . . .
C30 C 0.64871(15) 0.63079(5) 0.57186(14) 0.0324(4) Uani 1 1 d . . . . .
C31 C 0.45009(14) 0.67970(5) 0.34938(12) 0.0263(3) Uani 1 1 d . . . . .
C32 C 0.37597(14) 0.71093(5) 0.37676(13) 0.0279(4) Uani 1 1 d . . . . .
C33 C 0.28669(15) 0.72513(6) 0.30396(14) 0.0342(4) Uani 1 1 d . . . . .
H33 H 0.2354 0.7461 0.3230 0.041 Uiso 1 1 calc R U . . .
C34 C 0.27083(16) 0.70953(6) 0.20499(15) 0.0380(4) Uani 1 1 d . . . . .
C35 C 0.34421(17) 0.67824(6) 0.17974(14) 0.0383(4) Uani 1 1 d . . . . .
H35 H 0.3336 0.6670 0.1121 0.046 Uiso 1 1 calc R U . . .
C36 C 0.43327(16) 0.66267(5) 0.25042(14) 0.0317(4) Uani 1 1 d . . . . .
C37 C 0.39295(16) 0.73021(5) 0.48172(14) 0.0348(4) Uani 1 1 d . . . . .
H37A H 0.3734 0.7103 0.5336 0.052 Uiso 1 1 calc R U . . .
H37B H 0.3412 0.7541 0.4833 0.052 Uiso 1 1 calc R U . . .
H37C H 0.4754 0.7388 0.4969 0.052 Uiso 1 1 calc R U . . .
C38 C 0.17742(19) 0.72692(8) 0.12551(18) 0.0588(6) Uani 1 1 d . . . . .
H38A H 0.1145 0.7395 0.1607 0.088 Uiso 1 1 calc R U . . .
H38B H 0.1442 0.7049 0.0803 0.088 Uiso 1 1 calc R U . . .
H38C H 0.2131 0.7476 0.0841 0.088 Uiso 1 1 calc R U . . .
C39 C 0.50769(19) 0.62749(6) 0.21981(16) 0.0443(5) Uani 1 1 d . . . . .
H39A H 0.5080 0.6057 0.2716 0.066 Uiso 1 1 calc R U . . .
H39B H 0.5887 0.6370 0.2155 0.066 Uiso 1 1 calc R U . . .
H39C H 0.4748 0.6169 0.1524 0.066 Uiso 1 1 calc R U . . .
C40 C 0.64618(15) 0.60081(6) 0.65835(14) 0.0355(4) Uani 1 1 d . . . . .
C41 C 0.65613(17) 0.61374(7) 0.76116(16) 0.0461(5) Uani 1 1 d . . . . .
C42 C 0.6540(2) 0.58399(9) 0.83833(17) 0.0598(7) Uani 1 1 d . . . . .
H42 H 0.6608 0.5924 0.9085 0.072 Uiso 1 1 calc R U . . .
C43 C 0.64243(19) 0.54255(9) 0.8159(2) 0.0618(7) Uani 1 1 d . . . . .
C44 C 0.63499(18) 0.53096(7) 0.7146(2) 0.0544(6) Uani 1 1 d . . . . .
H44 H 0.6272 0.5027 0.6982 0.065 Uiso 1 1 calc R U . . .
C45 C 0.63838(17) 0.55889(6) 0.63490(16) 0.0429(5) Uani 1 1 d . . . . .
C46 C 0.6683(2) 0.65812(8) 0.78755(18) 0.0623(7) Uani 1 1 d . . . . .
H46A H 0.7501 0.6668 0.7833 0.093 Uiso 1 1 calc R U . . .
H46B H 0.6476 0.6626 0.8578 0.093 Uiso 1 1 calc R U . . .
H46C H 0.6154 0.6741 0.7388 0.093 Uiso 1 1 calc R U . . .
C47 C 0.6408(2) 0.51130(10) 0.9017(2) 0.0896(11) Uani 1 1 d . . . . .
H47A H 0.6136 0.5244 0.9627 0.134 Uiso 1 1 calc R U . . .
H47B H 0.7207 0.5005 0.9193 0.134 Uiso 1 1 calc R U . . .
H47C H 0.5873 0.4889 0.8787 0.134 Uiso 1 1 calc R U . . .
C48 C 0.6403(2) 0.54372(7) 0.52635(18) 0.0529(6) Uani 1 1 d . . . . .
H48A H 0.6174 0.5148 0.5228 0.079 Uiso 1 1 calc R U . . .
H48B H 0.7201 0.5467 0.5055 0.079 Uiso 1 1 calc R U . . .
H48C H 0.5847 0.5597 0.4799 0.079 Uiso 1 1 calc R U . . .
C49 C 0.21154(15) 0.60815(5) 0.45423(14) 0.0323(4) Uani 1 1 d . . . . .
C50 C 0.14221(17) 0.58812(6) 0.35994(15) 0.0389(4) Uani 1 1 d . . . . .
C51 C 0.0215(2) 0.60808(8) 0.3344(2) 0.0694(8) Uani 1 1 d . . . . .
H51A H -0.0236 0.6061 0.3943 0.104 Uiso 1 1 calc R U . . .
H51B H -0.0213 0.5940 0.2754 0.104 Uiso 1 1 calc R U . . .
H51C H 0.0320 0.6369 0.3171 0.104 Uiso 1 1 calc R U . . .
C52 C 0.2119(2) 0.58992(8) 0.26615(17) 0.0629(7) Uani 1 1 d . . . . .
H52A H 0.2902 0.5779 0.2839 0.094 Uiso 1 1 calc R U . . .
H52B H 0.2203 0.6185 0.2453 0.094 Uiso 1 1 calc R U . . .
H52C H 0.1698 0.5745 0.2091 0.094 Uiso 1 1 calc R U . . .
C53 C 0.12318(19) 0.54322(6) 0.38524(17) 0.0479(5) Uani 1 1 d . . . . .
H53A H 0.0787 0.5412 0.4455 0.072 Uiso 1 1 calc R U . . .
H53B H 0.1999 0.5297 0.4004 0.072 Uiso 1 1 calc R U . . .
H53C H 0.0787 0.5298 0.3260 0.072 Uiso 1 1 calc R U . . .
C54 C 1.0593(2) 0.46400(9) 1.0112(3) 0.0748(8) Uani 1 1 d . . . . .
H54 H 1.1000 0.4386 1.0189 0.090 Uiso 1 1 calc R U . . .
C55 C 1.0280(3) 0.47990(10) 0.9149(2) 0.0738(8) Uani 1 1 d . . . . .
H55 H 1.0486 0.4660 0.8553 0.089 Uiso 1 1 calc R U . . .
C56 C 0.9681(3) 0.51533(11) 0.9052(2) 0.0806(9) Uani 1 1 d . . . . .
H56 H 0.9447 0.5260 0.8383 0.097 Uiso 1 1 calc R 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
P1 0.0299(2) 0.0283(2) 0.0377(3) -0.00191(19) -0.00037(19) 0.00300(19)
P2 0.0278(2) 0.0326(2) 0.0298(2) 0.00459(18) 0.00399(17) 0.00053(19)
P3 0.0311(2) 0.0235(2) 0.0430(3) -0.00253(19) 0.0036(2) 0.00112(18)
N1 0.0293(7) 0.0273(7) 0.0312(8) -0.0009(6) 0.0063(6) -0.0014(6)
N2 0.0258(7) 0.0275(7) 0.0282(7) 0.0016(6) 0.0033(6) -0.0020(6)
C1 0.0296(9) 0.0314(9) 0.0339(10) -0.0034(7) 0.0077(7) -0.0028(7)
C2 0.0330(9) 0.0329(10) 0.0350(10) -0.0031(8) 0.0072(7) -0.0027(8)
C3 0.0508(12) 0.0365(11) 0.0538(13) -0.0075(9) 0.0243(10) -0.0010(9)
C4 0.0637(14) 0.0459(13) 0.0615(14) -0.0079(11) 0.0383(12) -0.0067(11)
C5 0.0623(14) 0.0414(12) 0.0553(13) 0.0022(10) 0.0308(11) -0.0072(10)
C6 0.0394(10) 0.0336(10) 0.0402(10) -0.0009(8) 0.0132(8) -0.0049(8)
C7 0.0354(9) 0.0326(10) 0.0394(10) 0.0064(8) 0.0120(8) -0.0024(8)
C8 0.0416(11) 0.0440(12) 0.0363(10) 0.0080(9) 0.0104(8) -0.0048(9)
C9 0.0408(11) 0.0466(12) 0.0440(12) 0.0157(9) 0.0073(9) 0.0040(9)
C10 0.0439(11) 0.0366(11) 0.0524(12) 0.0128(9) 0.0166(9) 0.0078(9)
C11 0.0392(10) 0.0320(10) 0.0495(12) 0.0041(8) 0.0088(9) -0.0025(8)
C12 0.0326(9) 0.0319(10) 0.0447(11) 0.0078(8) 0.0106(8) -0.0023(8)
C13 0.0639(15) 0.0674(16) 0.0399(12) 0.0036(11) -0.0001(10) -0.0088(12)
C14 0.0738(17) 0.0460(14) 0.0744(17) 0.0079(12) 0.0152(13) 0.0224(12)
C15 0.0357(10) 0.0363(11) 0.0600(13) 0.0074(9) 0.0057(9) -0.0022(8)
C16 0.0353(9) 0.0267(9) 0.0332(9) -0.0071(7) 0.0110(7) -0.0002(7)
C17 0.0383(10) 0.0339(10) 0.0383(10) -0.0079(8) 0.0060(8) 0.0038(8)
C18 0.0559(12) 0.0321(10) 0.0359(10) -0.0035(8) 0.0079(9) 0.0073(9)
C19 0.0607(13) 0.0285(10) 0.0390(11) -0.0080(8) 0.0203(9) -0.0036(9)
C20 0.0423(11) 0.0363(11) 0.0410(11) -0.0143(8) 0.0129(8) -0.0100(8)
C21 0.0387(10) 0.0333(10) 0.0328(10) -0.0081(7) 0.0067(8) -0.0026(8)
C22 0.0423(11) 0.0428(12) 0.0652(15) -0.0115(10) -0.0053(10) 0.0080(9)
C23 0.0899(18) 0.0339(12) 0.0584(15) -0.0028(10) 0.0264(13) -0.0112(12)
C24 0.0476(12) 0.0514(13) 0.0510(13) -0.0040(10) -0.0088(10) -0.0046(10)
C25 0.0235(8) 0.0252(8) 0.0313(9) 0.0002(7) 0.0035(6) 0.0005(6)
C26 0.0257(8) 0.0249(8) 0.0319(9) 0.0020(7) 0.0045(7) 0.0023(7)
C27 0.0302(9) 0.0352(10) 0.0412(10) 0.0102(8) 0.0102(8) 0.0018(8)
C28 0.0247(9) 0.0468(12) 0.0549(13) 0.0106(10) 0.0088(8) 0.0006(8)
C29 0.0252(9) 0.0457(11) 0.0493(12) 0.0107(9) 0.0009(8) 0.0062(8)
C30 0.0289(9) 0.0315(9) 0.0363(10) 0.0039(7) 0.0016(7) 0.0052(7)
C31 0.0267(8) 0.0251(8) 0.0274(8) 0.0053(6) 0.0045(6) -0.0002(7)
C32 0.0252(8) 0.0257(8) 0.0333(9) 0.0034(7) 0.0056(7) -0.0002(7)
C33 0.0268(8) 0.0326(10) 0.0436(11) 0.0066(8) 0.0056(7) 0.0028(7)
C34 0.0313(9) 0.0407(11) 0.0404(11) 0.0110(9) -0.0036(8) -0.0038(8)
C35 0.0461(11) 0.0399(11) 0.0280(9) 0.0031(8) -0.0007(8) -0.0073(9)
C36 0.0390(10) 0.0256(9) 0.0314(9) 0.0028(7) 0.0084(7) -0.0012(7)
C37 0.0382(10) 0.0295(9) 0.0377(10) -0.0026(8) 0.0082(8) 0.0030(8)
C38 0.0440(12) 0.0745(17) 0.0537(14) 0.0168(12) -0.0140(10) 0.0015(12)
C39 0.0595(13) 0.0358(11) 0.0396(11) -0.0024(9) 0.0147(9) 0.0052(9)
C40 0.0273(9) 0.0397(11) 0.0385(10) 0.0117(8) -0.0003(7) 0.0058(8)
C41 0.0362(10) 0.0614(14) 0.0389(11) 0.0092(10) -0.0043(8) 0.0054(10)
C42 0.0464(13) 0.095(2) 0.0362(12) 0.0189(12) -0.0041(9) 0.0080(13)
C43 0.0404(12) 0.0784(19) 0.0657(17) 0.0411(14) 0.0011(11) 0.0061(12)
C44 0.0414(11) 0.0481(13) 0.0734(17) 0.0288(12) 0.0043(11) 0.0090(10)
C45 0.0327(10) 0.0427(12) 0.0531(13) 0.0160(10) 0.0034(9) 0.0099(8)
C46 0.0644(15) 0.0730(17) 0.0465(14) -0.0092(12) -0.0084(11) 0.0081(13)
C47 0.0632(16) 0.113(2) 0.091(2) 0.0724(19) 0.0029(15) 0.0046(16)
C48 0.0557(13) 0.0374(12) 0.0656(15) 0.0013(10) 0.0067(11) 0.0139(10)
C49 0.0328(9) 0.0252(9) 0.0385(10) -0.0011(7) 0.0014(7) -0.0034(7)
C50 0.0392(10) 0.0343(10) 0.0416(11) -0.0054(8) -0.0039(8) -0.0053(8)
C51 0.0666(16) 0.0618(16) 0.0711(17) -0.0189(13) -0.0332(13) 0.0122(13)
C52 0.0802(17) 0.0673(16) 0.0419(13) -0.0098(11) 0.0096(12) -0.0323(14)
C53 0.0493(12) 0.0405(12) 0.0530(13) -0.0093(10) 0.0008(10) -0.0147(10)
C54 0.0653(17) 0.0632(17) 0.099(2) 0.0081(17) 0.0212(16) -0.0052(14)
C55 0.0767(19) 0.097(2) 0.0498(16) -0.0223(15) 0.0161(13) -0.0202(17)
C56 0.084(2) 0.112(3) 0.0468(16) 0.0251(16) 0.0106(14) -0.0003(19)
#==============================================================================
# MOLECULAR GEOMETRY
_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
P1 C49 1.6806(19) . ?
P1 N1 1.7181(15) . ?
P2 N2 1.7014(14) . ?
P2 N1 1.7315(15) . ?
P2 P3 2.2166(7) . ?
P3 N2 1.7582(14) . ?
P3 C49 1.8015(18) . ?
N1 C1 1.456(2) . ?
N2 C25 1.427(2) . ?
C1 C2 1.400(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.400(3) . ?
C2 C16 1.492(2) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.510(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C14 1.503(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.400(2) . ?
C16 C17 1.402(3) . ?
C17 C18 1.387(3) . ?
C17 C22 1.506(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C23 1.508(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.501(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(2) . ?
C25 C30 1.409(2) . ?
C26 C27 1.394(2) . ?
C26 C31 1.498(2) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.496(2) . ?
C31 C32 1.394(2) . ?
C31 C36 1.398(2) . ?
C32 C33 1.395(2) . ?
C32 C37 1.499(2) . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 C38 1.515(3) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.506(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(3) . ?
C40 C45 1.405(3) . ?
C41 C42 1.400(3) . ?
C41 C46 1.494(3) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(4) . ?
C43 C47 1.516(3) . ?
C44 C45 1.386(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.500(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.535(2) . ?
C50 C53 1.525(3) . ?
C50 C52 1.525(3) . ?
C50 C51 1.526(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.346(4) 3_767 ?
C54 C55 1.370(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.343(4) . ?
C55 H55 0.9500 . ?
C56 C54 1.346(4) 3_767 ?
C56 H56 0.9500 . ?
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
C49 P1 N1 103.02(8) . . ?
N2 P2 N1 100.32(7) . . ?
N2 P2 P3 51.29(5) . . ?
N1 P2 P3 97.61(5) . . ?
N2 P3 C49 99.61(7) . . ?
N2 P3 P2 49.04(5) . . ?
C49 P3 P2 96.80(6) . . ?
C1 N1 P1 112.73(11) . . ?
C1 N1 P2 120.46(11) . . ?
P1 N1 P2 121.21(8) . . ?
C25 N2 P2 132.57(11) . . ?
C25 N2 P3 128.15(11) . . ?
P2 N2 P3 79.67(6) . . ?
C2 C1 C6 120.09(16) . . ?
C2 C1 N1 119.53(16) . . ?
C6 C1 N1 120.30(16) . . ?
C1 C2 C3 118.74(17) . . ?
C1 C2 C16 125.43(16) . . ?
C3 C2 C16 115.75(16) . . ?
C4 C3 C2 121.19(19) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.69(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.99(19) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.14(18) . . ?
C5 C6 C7 118.25(17) . . ?
C1 C6 C7 122.55(16) . . ?
C8 C7 C12 120.23(18) . . ?
C8 C7 C6 118.59(18) . . ?
C12 C7 C6 121.13(17) . . ?
C9 C8 C7 118.76(19) . . ?
C9 C8 C13 119.45(19) . . ?
C7 C8 C13 121.79(19) . . ?
C10 C9 C8 122.32(19) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 117.85(18) . . ?
C9 C10 C14 120.5(2) . . ?
C11 C10 C14 121.6(2) . . ?
C12 C11 C10 122.06(19) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 118.62(18) . . ?
C11 C12 C15 120.45(18) . . ?
C7 C12 C15 120.76(17) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.65(17) . . ?
C21 C16 C2 119.10(16) . . ?
C17 C16 C2 120.59(16) . . ?
C18 C17 C16 118.95(18) . . ?
C18 C17 C22 120.14(18) . . ?
C16 C17 C22 120.91(18) . . ?
C19 C18 C17 122.32(19) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.80(18) . . ?
C18 C19 C23 121.2(2) . . ?
C20 C19 C23 121.0(2) . . ?
C19 C20 C21 121.87(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.41(18) . . ?
C20 C21 C24 119.92(18) . . ?
C16 C21 C24 120.64(17) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.09(15) . . ?
C26 C25 N2 118.24(14) . . ?
C30 C25 N2 121.67(15) . . ?
C27 C26 C25 119.09(15) . . ?
C27 C26 C31 117.24(15) . . ?
C25 C26 C31 123.67(15) . . ?
C28 C27 C26 121.16(17) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.43(17) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 121.32(17) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.75(16) . . ?
C29 C30 C40 118.63(15) . . ?
C25 C30 C40 122.47(16) . . ?
C32 C31 C36 119.94(15) . . ?
C32 C31 C26 120.34(15) . . ?
C36 C31 C26 119.49(15) . . ?
C31 C32 C33 119.17(16) . . ?
C31 C32 C37 121.15(15) . . ?
C33 C32 C37 119.66(15) . . ?
C34 C33 C32 121.77(17) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.19(16) . . ?
C33 C34 C38 120.88(19) . . ?
C35 C34 C38 120.91(19) . . ?
C34 C35 C36 121.99(18) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.91(16) . . ?
C35 C36 C39 119.67(17) . . ?
C31 C36 C39 121.42(16) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.03(18) . . ?
C41 C40 C30 121.16(18) . . ?
C45 C40 C30 118.76(17) . . ?
C40 C41 C42 118.1(2) . . ?
C40 C41 C46 120.69(19) . . ?
C42 C41 C46 121.2(2) . . ?
C43 C42 C41 122.3(2) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 117.9(2) . . ?
C44 C43 C47 121.4(3) . . ?
C42 C43 C47 120.7(3) . . ?
C43 C44 C45 122.5(2) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C40 119.1(2) . . ?
C44 C45 C48 119.5(2) . . ?
C40 C45 C48 121.37(18) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P1 121.66(13) . . ?
C50 C49 P3 118.30(13) . . ?
P1 C49 P3 119.94(10) . . ?
C53 C50 C52 107.92(18) . . ?
C53 C50 C51 108.27(18) . . ?
C52 C50 C51 109.9(2) . . ?
C53 C50 C49 108.09(16) . . ?
C52 C50 C49 110.92(16) . . ?
C51 C50 C49 111.59(17) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 119.3(3) 3_767 . ?
C56 C54 H54 120.3 3_767 . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C54 121.0(3) . 3_767 ?
C55 C56 H56 119.5 . . ?
C54 C56 H56 119.5 3_767 . ?
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
C49 P1 N1 C1 -141.14(12) . . . . ?
C49 P1 N1 P2 12.56(12) . . . . ?
N2 P2 N1 C1 -164.33(12) . . . . ?
P3 P2 N1 C1 143.77(12) . . . . ?
N2 P2 N1 P1 43.97(10) . . . . ?
P3 P2 N1 P1 -7.94(9) . . . . ?
N1 P2 N2 C25 135.22(15) . . . . ?
P3 P2 N2 C25 -133.24(17) . . . . ?
N1 P2 N2 P3 -91.53(6) . . . . ?
C49 P3 N2 C25 -132.33(14) . . . . ?
P2 P3 N2 C25 136.99(16) . . . . ?
C49 P3 N2 P2 90.69(7) . . . . ?
P1 N1 C1 C2 -81.03(18) . . . . ?
P2 N1 C1 C2 125.05(16) . . . . ?
P1 N1 C1 C6 95.71(18) . . . . ?
P2 N1 C1 C6 -58.2(2) . . . . ?
C6 C1 C2 C3 -4.5(3) . . . . ?
N1 C1 C2 C3 172.29(17) . . . . ?
C6 C1 C2 C16 172.04(17) . . . . ?
N1 C1 C2 C16 -11.2(3) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C16 C2 C3 C4 -175.0(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 177.0(2) . . . . ?
C2 C1 C6 C5 3.7(3) . . . . ?
N1 C1 C6 C5 -172.99(18) . . . . ?
C2 C1 C6 C7 -173.49(17) . . . . ?
N1 C1 C6 C7 9.8(3) . . . . ?
C5 C6 C7 C8 -84.3(2) . . . . ?
C1 C6 C7 C8 93.0(2) . . . . ?
C5 C6 C7 C12 93.1(2) . . . . ?
C1 C6 C7 C12 -89.7(2) . . . . ?
C12 C7 C8 C9 3.3(3) . . . . ?
C6 C7 C8 C9 -179.29(17) . . . . ?
C12 C7 C8 C13 -175.74(18) . . . . ?
C6 C7 C8 C13 1.7(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C13 C8 C9 C10 179.12(19) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C8 C9 C10 C14 -179.76(19) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C14 C10 C11 C12 178.19(19) . . . . ?
C10 C11 C12 C7 3.0(3) . . . . ?
C10 C11 C12 C15 -172.34(18) . . . . ?
C8 C7 C12 C11 -4.8(3) . . . . ?
C6 C7 C12 C11 177.91(17) . . . . ?
C8 C7 C12 C15 170.52(17) . . . . ?
C6 C7 C12 C15 -6.8(3) . . . . ?
C1 C2 C16 C21 -80.3(2) . . . . ?
C3 C2 C16 C21 96.3(2) . . . . ?
C1 C2 C16 C17 109.1(2) . . . . ?
C3 C2 C16 C17 -74.3(2) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C2 C16 C17 C18 170.01(16) . . . . ?
C21 C16 C17 C22 -179.66(17) . . . . ?
C2 C16 C17 C22 -9.1(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C22 C17 C18 C19 178.76(18) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C17 C18 C19 C23 -178.39(18) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C23 C19 C20 C21 178.74(18) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C19 C20 C21 C24 -178.18(18) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C2 C16 C21 C20 -169.81(16) . . . . ?
C17 C16 C21 C24 178.72(17) . . . . ?
C2 C16 C21 C24 8.0(3) . . . . ?
P2 N2 C25 C26 -151.59(14) . . . . ?
P3 N2 C25 C26 94.09(18) . . . . ?
P2 N2 C25 C30 29.2(2) . . . . ?
P3 N2 C25 C30 -85.10(19) . . . . ?
C30 C25 C26 C27 -2.6(3) . . . . ?
N2 C25 C26 C27 178.18(15) . . . . ?
C30 C25 C26 C31 176.95(16) . . . . ?
N2 C25 C26 C31 -2.3(2) . . . . ?
C25 C26 C27 C28 -1.0(3) . . . . ?
C31 C26 C27 C28 179.36(17) . . . . ?
C26 C27 C28 C29 3.0(3) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C28 C29 C30 C25 -2.4(3) . . . . ?
C28 C29 C30 C40 173.27(19) . . . . ?
C26 C25 C30 C29 4.3(3) . . . . ?
N2 C25 C30 C29 -176.53(16) . . . . ?
C26 C25 C30 C40 -171.19(17) . . . . ?
N2 C25 C30 C40 8.0(3) . . . . ?
C27 C26 C31 C32 -105.21(19) . . . . ?
C25 C26 C31 C32 75.2(2) . . . . ?
C27 C26 C31 C36 69.3(2) . . . . ?
C25 C26 C31 C36 -110.30(19) . . . . ?
C36 C31 C32 C33 -0.9(2) . . . . ?
C26 C31 C32 C33 173.58(15) . . . . ?
C36 C31 C32 C37 -179.08(16) . . . . ?
C26 C31 C32 C37 -4.6(2) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C37 C32 C33 C34 177.22(17) . . . . ?
C32 C33 C34 C35 1.8(3) . . . . ?
C32 C33 C34 C38 -176.77(18) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C38 C34 C35 C36 177.84(18) . . . . ?
C34 C35 C36 C31 -1.1(3) . . . . ?
C34 C35 C36 C39 177.75(17) . . . . ?
C32 C31 C36 C35 1.9(3) . . . . ?
C26 C31 C36 C35 -172.61(16) . . . . ?
C32 C31 C36 C39 -176.93(16) . . . . ?
C26 C31 C36 C39 8.6(2) . . . . ?
C29 C30 C40 C41 81.8(2) . . . . ?
C25 C30 C40 C41 -102.7(2) . . . . ?
C29 C30 C40 C45 -95.6(2) . . . . ?
C25 C30 C40 C45 79.8(2) . . . . ?
C45 C40 C41 C42 -2.1(3) . . . . ?
C30 C40 C41 C42 -179.49(17) . . . . ?
C45 C40 C41 C46 178.05(19) . . . . ?
C30 C40 C41 C46 0.7(3) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C46 C41 C42 C43 179.8(2) . . . . ?
C41 C42 C43 C44 1.2(3) . . . . ?
C41 C42 C43 C47 179.9(2) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C47 C43 C44 C45 -178.8(2) . . . . ?
C43 C44 C45 C40 -2.0(3) . . . . ?
C43 C44 C45 C48 174.7(2) . . . . ?
C41 C40 C45 C44 3.1(3) . . . . ?
C30 C40 C45 C44 -179.46(17) . . . . ?
C41 C40 C45 C48 -173.55(18) . . . . ?
C30 C40 C45 C48 3.9(3) . . . . ?
N1 P1 C49 C50 164.15(14) . . . . ?
N1 P1 C49 P3 -12.04(13) . . . . ?
N2 P3 C49 C50 141.61(14) . . . . ?
P2 P3 C49 C50 -168.89(13) . . . . ?
N2 P3 C49 P1 -42.08(12) . . . . ?
P2 P3 C49 P1 7.43(11) . . . . ?
P1 C49 C50 C53 -119.24(17) . . . . ?
P3 C49 C50 C53 57.0(2) . . . . ?
P1 C49 C50 C52 122.64(18) . . . . ?
P3 C49 C50 C52 -61.1(2) . . . . ?
P1 C49 C50 C51 -0.3(2) . . . . ?
P3 C49 C50 C51 175.95(16) . . . . ?
C56 C54 C55 C56 -1.5(5) 3_767 . . . ?
C54 C55 C56 C54 1.6(5) . . . 3_767 ?
_refine_diff_density_max 0.351
_refine_diff_density_min -0.375
_refine_diff_density_rms 0.053
_shelxl_version_number 2013-4
_shelx_res_file
;
TITL a1 in P2(1)/n
CELL 0.71073 11.3859 32.6880 13.0222 90.000 96.019 90.000
ZERR 4.00 0.0003 0.0010 0.0004 0.000 0.002 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N P
UNIT 224 248 8 12
LIST 4
TEMP -99.960
SIZE 0.170 0.290 0.520
OMIT -3 61
OMIT 0 2 0
L.S. 20
ACTA
CONF
BOND $H
FMAP 2
PLAN 20
WGHT 0.058400 1.315700
FVAR 0.10736
MOLE 1
P1 4 0.155543 0.647310 0.517081 11.00000 0.02993 0.02831 =
0.03771 -0.00191 -0.00037 0.00300
P2 4 0.375859 0.621547 0.648571 11.00000 0.02780 0.03257 =
0.02978 0.00459 0.00399 0.00053
P3 4 0.352453 0.586640 0.501924 11.00000 0.03109 0.02348 =
0.04297 -0.00253 0.00357 0.00112
N1 3 0.244880 0.648819 0.631845 11.00000 0.02932 0.02732 =
0.03122 -0.00095 0.00635 -0.00141
N2 3 0.430910 0.631908 0.534865 11.00000 0.02579 0.02746 =
0.02821 0.00162 0.00332 -0.00205
C1 1 0.179984 0.657843 0.719701 11.00000 0.02962 0.03139 =
0.03385 -0.00338 0.00770 -0.00284
C2 1 0.151054 0.698422 0.740459 11.00000 0.03302 0.03291 =
0.03500 -0.00307 0.00719 -0.00273
C3 1 0.076480 0.706128 0.817201 11.00000 0.05082 0.03647 =
0.05384 -0.00753 0.02429 -0.00104
AFIX 43
H3 2 0.054403 0.733497 0.830465 11.00000 -1.20000
AFIX 0
C4 1 0.034703 0.674850 0.873608 11.00000 0.06368 0.04588 =
0.06151 -0.00789 0.03830 -0.00666
AFIX 43
H4 2 -0.017285 0.680530 0.924297 11.00000 -1.20000
AFIX 0
C5 1 0.068573 0.635126 0.856335 11.00000 0.06227 0.04135 =
0.05526 0.00225 0.03080 -0.00721
AFIX 43
H5 2 0.041787 0.613653 0.897171 11.00000 -1.20000
AFIX 0
C6 1 0.141438 0.626037 0.779938 11.00000 0.03937 0.03365 =
0.04022 -0.00087 0.01324 -0.00487
C7 1 0.179719 0.582667 0.768791 11.00000 0.03536 0.03258 =
0.03944 0.00636 0.01199 -0.00235
C8 1 0.278009 0.568627 0.832049 11.00000 0.04159 0.04403 =
0.03632 0.00799 0.01037 -0.00477
C9 1 0.314536 0.528613 0.821164 11.00000 0.04082 0.04661 =
0.04404 0.01575 0.00730 0.00396
AFIX 43
H9 2 0.381386 0.519014 0.864206 11.00000 -1.20000
AFIX 0
C10 1 0.257324 0.502204 0.750069 11.00000 0.04389 0.03656 =
0.05245 0.01277 0.01658 0.00776
C11 1 0.157728 0.516533 0.690028 11.00000 0.03923 0.03202 =
0.04952 0.00406 0.00877 -0.00251
AFIX 43
H11 2 0.116990 0.498700 0.640868 11.00000 -1.20000
AFIX 0
C12 1 0.116032 0.555956 0.699595 11.00000 0.03259 0.03188 =
0.04470 0.00777 0.01063 -0.00229
C13 1 0.343860 0.595660 0.912629 11.00000 0.06385 0.06742 =
0.03995 0.00362 -0.00014 -0.00876
AFIX 137
H13A 2 0.409854 0.580355 0.948588 11.00000 -1.50000
H13B 2 0.290196 0.604454 0.962470 11.00000 -1.50000
H13C 2 0.374276 0.619720 0.879135 11.00000 -1.50000
AFIX 0
C14 1 0.299856 0.458950 0.741249 11.00000 0.07383 0.04599 =
0.07438 0.00789 0.01518 0.02241
AFIX 137
H14A 2 0.305238 0.445813 0.809228 11.00000 -1.50000
H14B 2 0.377889 0.459054 0.715852 11.00000 -1.50000
H14C 2 0.244177 0.443775 0.692916 11.00000 -1.50000
AFIX 0
C15 1 -0.000273 0.568734 0.642954 11.00000 0.03574 0.03627 =
0.06001 0.00742 0.00573 -0.00221
AFIX 137
H15A 2 0.010996 0.593496 0.602708 11.00000 -1.50000
H15B 2 -0.056968 0.574311 0.692867 11.00000 -1.50000
H15C 2 -0.030544 0.546711 0.596422 11.00000 -1.50000
AFIX 0
C16 1 0.198338 0.735295 0.691226 11.00000 0.03529 0.02671 =
0.03319 -0.00713 0.01097 -0.00021
C17 1 0.125510 0.758702 0.620272 11.00000 0.03831 0.03386 =
0.03827 -0.00790 0.00604 0.00377
C18 1 0.166442 0.796091 0.588397 11.00000 0.05592 0.03208 =
0.03588 -0.00345 0.00791 0.00733
AFIX 43
H18 2 0.117166 0.811841 0.540026 11.00000 -1.20000
AFIX 0
C19 1 0.276718 0.811288 0.624631 11.00000 0.06072 0.02853 =
0.03898 -0.00801 0.02033 -0.00364
C20 1 0.347710 0.787501 0.694043 11.00000 0.04227 0.03633 =
0.04100 -0.01425 0.01286 -0.01004
AFIX 43
H20 2 0.423872 0.797277 0.719305 11.00000 -1.20000
AFIX 0
C21 1 0.310690 0.749816 0.727675 11.00000 0.03868 0.03335 =
0.03283 -0.00812 0.00670 -0.00264
C22 1 0.003939 0.744026 0.580075 11.00000 0.04227 0.04281 =
0.06520 -0.01148 -0.00535 0.00804
AFIX 137
H22A 2 -0.041338 0.738064 0.638291 11.00000 -1.50000
H22B 2 0.010553 0.719153 0.539062 11.00000 -1.50000
H22C 2 -0.036506 0.765310 0.536717 11.00000 -1.50000
AFIX 0
C23 1 0.317720 0.852543 0.590773 11.00000 0.08986 0.03393 =
0.05841 -0.00280 0.02637 -0.01120
AFIX 137
H23A 2 0.402434 0.855559 0.611969 11.00000 -1.50000
H23B 2 0.274277 0.874122 0.622881 11.00000 -1.50000
H23C 2 0.303096 0.854759 0.515467 11.00000 -1.50000
AFIX 0
C24 1 0.389279 0.725736 0.805304 11.00000 0.04761 0.05141 =
0.05102 -0.00399 -0.00875 -0.00463
AFIX 137
H24A 2 0.348124 0.720735 0.866533 11.00000 -1.50000
H24B 2 0.461828 0.741216 0.825145 11.00000 -1.50000
H24C 2 0.409200 0.699534 0.774922 11.00000 -1.50000
AFIX 0
C25 1 0.545733 0.643233 0.510313 11.00000 0.02346 0.02523 =
0.03133 0.00020 0.00353 0.00050
C26 1 0.554398 0.666846 0.421927 11.00000 0.02573 0.02485 =
0.03186 0.00201 0.00455 0.00225
C27 1 0.665597 0.679202 0.398263 11.00000 0.03019 0.03518 =
0.04122 0.01019 0.01020 0.00185
AFIX 43
H27 2 0.672074 0.694865 0.337663 11.00000 -1.20000
AFIX 0
C28 1 0.766438 0.669084 0.461313 11.00000 0.02470 0.04680 =
0.05489 0.01059 0.00876 0.00062
AFIX 43
H28 2 0.841312 0.678783 0.446025 11.00000 -1.20000
AFIX 0
C29 1 0.757588 0.644736 0.546830 11.00000 0.02519 0.04567 =
0.04934 0.01066 0.00091 0.00617
AFIX 43
H29 2 0.827245 0.637362 0.589421 11.00000 -1.20000
AFIX 0
C30 1 0.648707 0.630793 0.571858 11.00000 0.02892 0.03153 =
0.03633 0.00395 0.00161 0.00518
C31 1 0.450090 0.679701 0.349382 11.00000 0.02669 0.02508 =
0.02740 0.00533 0.00452 -0.00021
C32 1 0.375973 0.710930 0.376756 11.00000 0.02517 0.02566 =
0.03332 0.00342 0.00558 -0.00019
C33 1 0.286695 0.725126 0.303961 11.00000 0.02679 0.03260 =
0.04364 0.00663 0.00556 0.00279
AFIX 43
H33 2 0.235426 0.746095 0.323014 11.00000 -1.20000
AFIX 0
C34 1 0.270830 0.709530 0.204995 11.00000 0.03134 0.04067 =
0.04039 0.01099 -0.00365 -0.00375
C35 1 0.344206 0.678244 0.179736 11.00000 0.04607 0.03989 =
0.02801 0.00307 -0.00070 -0.00726
AFIX 43
H35 2 0.333567 0.667024 0.112103 11.00000 -1.20000
AFIX 0
C36 1 0.433274 0.662667 0.250424 11.00000 0.03897 0.02562 =
0.03143 0.00285 0.00841 -0.00123
C37 1 0.392954 0.730213 0.481724 11.00000 0.03817 0.02954 =
0.03772 -0.00264 0.00824 0.00299
AFIX 137
H37A 2 0.373366 0.710340 0.533638 11.00000 -1.50000
H37B 2 0.341179 0.754107 0.483260 11.00000 -1.50000
H37C 2 0.475416 0.738798 0.496889 11.00000 -1.50000
AFIX 0
C38 1 0.177425 0.726916 0.125508 11.00000 0.04398 0.07454 =
0.05370 0.01683 -0.01395 0.00147
AFIX 137
H38A 2 0.114489 0.739475 0.160662 11.00000 -1.50000
H38B 2 0.144242 0.704890 0.080344 11.00000 -1.50000
H38C 2 0.213115 0.747630 0.084093 11.00000 -1.50000
AFIX 0
C39 1 0.507689 0.627495 0.219811 11.00000 0.05946 0.03575 =
0.03957 -0.00240 0.01475 0.00516
AFIX 137
H39A 2 0.507957 0.605727 0.271583 11.00000 -1.50000
H39B 2 0.588704 0.636950 0.215503 11.00000 -1.50000
H39C 2 0.474816 0.616927 0.152433 11.00000 -1.50000
AFIX 0
C40 1 0.646179 0.600814 0.658352 11.00000 0.02735 0.03968 =
0.03852 0.01175 -0.00033 0.00584
C41 1 0.656131 0.613743 0.761159 11.00000 0.03616 0.06138 =
0.03893 0.00915 -0.00430 0.00537
C42 1 0.654038 0.583992 0.838327 11.00000 0.04636 0.09499 =
0.03619 0.01888 -0.00407 0.00797
AFIX 43
H42 2 0.660796 0.592445 0.908498 11.00000 -1.20000
AFIX 0
C43 1 0.642425 0.542549 0.815858 11.00000 0.04045 0.07841 =
0.06568 0.04110 0.00112 0.00610
C44 1 0.634987 0.530963 0.714612 11.00000 0.04137 0.04809 =
0.07335 0.02878 0.00426 0.00897
AFIX 43
H44 2 0.627194 0.502708 0.698219 11.00000 -1.20000
AFIX 0
C45 1 0.638383 0.558893 0.634895 11.00000 0.03275 0.04269 =
0.05314 0.01596 0.00338 0.00989
C46 1 0.668345 0.658125 0.787553 11.00000 0.06441 0.07296 =
0.04653 -0.00916 -0.00843 0.00811
AFIX 137
H46A 2 0.750113 0.666774 0.783345 11.00000 -1.50000
H46B 2 0.647550 0.662578 0.857838 11.00000 -1.50000
H46C 2 0.615383 0.674134 0.738790 11.00000 -1.50000
AFIX 0
C47 1 0.640844 0.511301 0.901711 11.00000 0.06320 0.11335 =
0.09116 0.07236 0.00286 0.00463
AFIX 137
H47A 2 0.613567 0.524355 0.962672 11.00000 -1.50000
H47B 2 0.720671 0.500460 0.919275 11.00000 -1.50000
H47C 2 0.587271 0.488887 0.878692 11.00000 -1.50000
AFIX 0
C48 1 0.640323 0.543716 0.526354 11.00000 0.05572 0.03736 =
0.06562 0.00135 0.00672 0.01385
AFIX 137
H48A 2 0.617401 0.514812 0.522784 11.00000 -1.50000
H48B 2 0.720123 0.546715 0.505525 11.00000 -1.50000
H48C 2 0.584713 0.559707 0.479855 11.00000 -1.50000
AFIX 0
C49 1 0.211540 0.608150 0.454230 11.00000 0.03278 0.02523 =
0.03847 -0.00113 0.00140 -0.00340
C50 1 0.142209 0.588123 0.359936 11.00000 0.03920 0.03426 =
0.04159 -0.00539 -0.00388 -0.00533
C51 1 0.021546 0.608075 0.334392 11.00000 0.06660 0.06178 =
0.07111 -0.01891 -0.03320 0.01218
AFIX 137
H51A 2 -0.023569 0.606090 0.394285 11.00000 -1.50000
H51B 2 -0.021298 0.594020 0.275409 11.00000 -1.50000
H51C 2 0.031998 0.636932 0.317073 11.00000 -1.50000
AFIX 0
C52 1 0.211866 0.589918 0.266153 11.00000 0.08022 0.06728 =
0.04190 -0.00982 0.00957 -0.03235
AFIX 137
H52A 2 0.290248 0.577916 0.283858 11.00000 -1.50000
H52B 2 0.220305 0.618479 0.245253 11.00000 -1.50000
H52C 2 0.169794 0.574513 0.209099 11.00000 -1.50000
AFIX 0
C53 1 0.123180 0.543215 0.385243 11.00000 0.04928 0.04048 =
0.05300 -0.00926 0.00083 -0.01471
AFIX 137
H53A 2 0.078690 0.541249 0.445527 11.00000 -1.50000
H53B 2 0.199884 0.529714 0.400433 11.00000 -1.50000
H53C 2 0.078737 0.529823 0.326032 11.00000 -1.50000
AFIX 0
MOLE 2
C54 1 1.059349 0.464001 1.011204 11.00000 0.06534 0.06320 =
0.09850 0.00807 0.02117 -0.00517
AFIX 43
H54 2 1.100046 0.438636 1.018901 11.00000 -1.20000
AFIX 0
C55 1 1.028022 0.479900 0.914876 11.00000 0.07669 0.09680 =
0.04983 -0.02233 0.01613 -0.02016
AFIX 43
H55 2 1.048553 0.465954 0.855294 11.00000 -1.20000
AFIX 0
C56 1 0.968103 0.515326 0.905186 11.00000 0.08427 0.11152 =
0.04676 0.02507 0.01059 -0.00028
AFIX 43
H56 2 0.944739 0.525957 0.838258 11.00000 -1.20000
AFIX 0
HKLF 4
REM a1 in P2(1)/n
REM R1 = 0.0525 for 9071 Fo > 4sig(Fo) and 0.0986 for all 14699 data
REM 565 parameters refined using 0 restraints
END
WGHT 0.0584 1.3158
REM Highest difference peak 0.351, deepest hole -0.375, 1-sigma level 0.053
Q1 1 0.9958 0.4620 0.9636 11.00000 0.05 0.35
Q2 1 0.2032 0.7159 0.0622 11.00000 0.05 0.29
Q3 1 0.3433 0.7343 0.7521 11.00000 0.05 0.27
Q4 1 0.3021 0.5493 0.8067 11.00000 0.05 0.27
Q5 1 0.6973 0.6434 0.5573 11.00000 0.05 0.27
Q6 1 0.4921 0.6713 0.3878 11.00000 0.05 0.26
Q7 1 0.6199 0.6136 0.7062 11.00000 0.05 0.26
Q8 1 0.6180 0.5978 0.7860 11.00000 0.05 0.26
Q9 1 0.4357 0.6297 0.5969 11.00000 0.05 0.26
Q10 1 0.2370 0.5770 0.7841 11.00000 0.05 0.26
Q11 1 0.5009 0.6350 0.5183 11.00000 0.05 0.26
Q12 1 0.6004 0.6693 0.4017 11.00000 0.05 0.25
Q13 1 0.1527 0.7527 0.6757 11.00000 0.05 0.25
Q14 1 0.4130 0.6120 0.5165 11.00000 0.05 0.25
Q15 1 0.2959 0.7922 0.6533 11.00000 0.05 0.25
Q16 1 0.1794 0.6785 0.7502 11.00000 0.05 0.24
Q17 1 0.6000 0.6323 0.5292 11.00000 0.05 0.24
Q18 1 0.2643 0.7399 0.6801 11.00000 0.05 0.24
Q19 1 0.2413 0.8711 0.5598 11.00000 0.05 0.24
Q20 1 0.2218 0.5115 0.7148 11.00000 0.05 0.24
;
_shelx_res_checksum 91550
#######################################################################
#
# 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/.
#
# Audit and citation data items have may 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_ah169a
_database_code_depnum_ccdc_archive 'CCDC 1031068'
_audit_update_record
;
2014-10-26 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2013
#==============================================================================
# CHEMICAL DATA
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C53 H59 Au2 Cl2 N2 P3, 3.5 (C6 H6)'
_chemical_formula_sum 'C63.50 H69.50 Au2 Cl2 N2 P3'
_chemical_formula_weight 1418.45
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 12.4677(4)
_cell_length_b 21.4096(8)
_cell_length_c 22.9115(8)
_cell_angle_alpha 75.619(2)
_cell_angle_beta 89.277(2)
_cell_angle_gamma 82.235(2)
_cell_volume 5868.4(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 9504
_cell_measurement_theta_min 2.40
_cell_measurement_theta_max 29.32
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.605
_exptl_crystal_F_000 2806
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.670
_exptl_crystal_size_mid 0.170
_exptl_crystal_size_min 0.060
_exptl_absorpt_coefficient_mu 5.207
_shelx_estimated_absorpt_T_min 0.128
_shelx_estimated_absorpt_T_max 0.745
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.4130
_exptl_absorpt_correction_T_max 0.7469
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)'
#==============================================================================
# EXPERIMENTAL DATA
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 230798
_diffrn_reflns_av_unetI/netI 0.0816
_diffrn_reflns_av_R_equivalents 0.0676
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -33
_diffrn_reflns_limit_k_max 33
_diffrn_reflns_limit_l_min -36
_diffrn_reflns_limit_l_max 36
_diffrn_reflns_theta_min 1.649
_diffrn_reflns_theta_max 34.000
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 47869
_reflns_number_gt 30470
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker Apex V7.51A'
_computing_cell_refinement 'Bruker Apex V7.51A'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material SHELXL-2013
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
All H atoms were positioned geometrically and refined using a riding model,
with C---H = 0.98 (methyl groups), 0.99\%A (methylene groups),
1.00\%A (methine groups) or 0.95 \%A (aryl CH) and with U~iso~(H) =
1.5 times U~eq~(C) (methyl groups) or with U~iso~(H) = 1.2 times
U~eq~(C) (methylene groups, aryl CH, methine groups). Torsion angles
of all methyl groups were allowed to refine.
The disordered benzene molecules were split into two parts,
which were fixed in their geometry (AFIX 66).
The disordered terphenyl moiety was split into two parts,
which were set to be equal (SAME 0.01, EADP).
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^ > 2\s(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
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+4.4611P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 47869
_refine_ls_number_parameters 1343
_refine_ls_number_restraints 64
_refine_ls_R_factor_all 0.0931
_refine_ls_R_factor_gt 0.0440
_refine_ls_wR_factor_ref 0.1006
_refine_ls_wR_factor_gt 0.0856
_refine_ls_goodness_of_fit_ref 1.013
_refine_ls_restrained_S_all 1.013
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000
#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.92950(2) 0.21481(2) 0.15048(2) 0.02574(3) Uani 1 1 d . . . . .
Au2 Au 1.20294(2) 0.12872(2) 0.20198(2) 0.02915(3) Uani 1 1 d . . . . .
Cl1 Cl 1.02280(9) 0.23640(7) 0.05876(5) 0.0593(3) Uani 1 1 d . . . . .
Cl2 Cl 1.35401(8) 0.07678(5) 0.16861(5) 0.0481(3) Uani 1 1 d . . . . .
P1 P 0.84212(7) 0.17855(4) 0.24188(4) 0.01966(17) Uani 1 1 d . . . . .
P2 P 1.05280(7) 0.17829(4) 0.23230(4) 0.02074(17) Uani 1 1 d . . . . .
P3 P 0.93709(7) 0.28293(4) 0.28814(4) 0.02225(18) Uani 1 1 d . . . . .
N1 N 0.8332(2) 0.24308(12) 0.27636(11) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.9638(2) 0.13522(12) 0.27481(12) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.7269(2) 0.27677(15) 0.28677(15) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.6504(3) 0.29705(15) 0.23966(15) 0.0220(7) Uani 1 1 d . . . . .
C3 C 0.5513(3) 0.33285(16) 0.24808(16) 0.0267(7) Uani 1 1 d . . . . .
H3 H 0.4991 0.3470 0.2160 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5291(3) 0.34760(16) 0.30257(17) 0.0282(8) Uani 1 1 d . . . . .
H4 H 0.4621 0.3723 0.3079 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6041(3) 0.32637(16) 0.34914(16) 0.0269(7) Uani 1 1 d . . . . .
H5 H 0.5876 0.3366 0.3866 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7045(3) 0.29005(16) 0.34309(15) 0.0230(7) Uani 1 1 d . . . . .
C7 C 0.6672(3) 0.27811(16) 0.18164(15) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.7350(3) 0.31020(17) 0.13730(16) 0.0270(8) Uani 1 1 d . . . . .
C9 C 0.7595(3) 0.28532(18) 0.08658(16) 0.0315(8) Uani 1 1 d . . . . .
H9 H 0.8078 0.3051 0.0576 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7134(3) 0.23160(19) 0.07832(16) 0.0327(8) Uani 1 1 d . . . . .
C11 C 0.6397(3) 0.20533(19) 0.11956(17) 0.0329(8) Uani 1 1 d . . . . .
H11 H 0.6043 0.1711 0.1127 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6161(3) 0.22789(17) 0.17101(16) 0.0283(8) Uani 1 1 d . . . . .
C13 C 0.7808(3) 0.36949(18) 0.14336(17) 0.0338(9) Uani 1 1 d . . . . .
H13A H 0.8296 0.3826 0.1100 0.051 Uiso 1 1 calc R U . . .
H13B H 0.8211 0.3597 0.1817 0.051 Uiso 1 1 calc R U . . .
H13C H 0.7218 0.4050 0.1423 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7411(4) 0.2054(2) 0.02396(18) 0.0451(11) Uani 1 1 d . . . . .
H14A H 0.6964 0.2315 -0.0107 0.068 Uiso 1 1 calc R U . . .
H14B H 0.7273 0.1600 0.0323 0.068 Uiso 1 1 calc R U . . .
H14C H 0.8178 0.2075 0.0149 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5359(3) 0.19608(19) 0.21524(19) 0.0380(9) Uani 1 1 d . . . . .
H15A H 0.4740 0.2286 0.2182 0.057 Uiso 1 1 calc R U . . .
H15B H 0.5712 0.1783 0.2550 0.057 Uiso 1 1 calc R U . . .
H15C H 0.5107 0.1608 0.2011 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7741(3) 0.26646(16) 0.39943(15) 0.0233(7) Uani 1 1 d . . . . .
C17 C 0.7760(3) 0.20199(16) 0.43373(15) 0.0243(7) Uani 1 1 d . . . . .
C18 C 0.8195(3) 0.18404(17) 0.49180(15) 0.0264(7) Uani 1 1 d . . . . .
H18 H 0.8178 0.1408 0.5152 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8655(3) 0.22711(18) 0.51694(16) 0.0300(8) Uani 1 1 d . . . . .
C20 C 0.8669(3) 0.28963(18) 0.48190(16) 0.0301(8) Uani 1 1 d . . . . .
H20 H 0.8999 0.3194 0.4980 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8216(3) 0.31066(17) 0.42378(16) 0.0281(8) Uani 1 1 d . . . . .
C22 C 0.7332(3) 0.15166(18) 0.40813(17) 0.0327(8) Uani 1 1 d . . . . .
H22A H 0.6726 0.1725 0.3802 0.049 Uiso 1 1 calc R U . . .
H22B H 0.7084 0.1182 0.4410 0.049 Uiso 1 1 calc R U . . .
H22C H 0.7909 0.1315 0.3866 0.049 Uiso 1 1 calc R U . . .
C23 C 0.9136(3) 0.2064(2) 0.57980(18) 0.0429(10) Uani 1 1 d . . . . .
H23A H 0.9921 0.1948 0.5780 0.064 Uiso 1 1 calc R U . . .
H23B H 0.8818 0.1687 0.6029 0.064 Uiso 1 1 calc R U . . .
H23C H 0.8982 0.2424 0.5994 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8237(3) 0.38038(17) 0.38916(18) 0.0343(9) Uani 1 1 d . . . . .
H24A H 0.8684 0.4014 0.4113 0.052 Uiso 1 1 calc R U . . .
H24B H 0.7498 0.4036 0.3843 0.052 Uiso 1 1 calc R U . . .
H24C H 0.8543 0.3813 0.3494 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9715(3) 0.07335(15) 0.31794(14) 0.0212(7) Uani 1 1 d . . . . .
C26 C 1.0462(3) 0.05543(16) 0.36652(15) 0.0254(7) Uani 1 1 d . . . . .
C27 C 1.0359(3) -0.00013(19) 0.41202(17) 0.0385(9) Uani 1 1 d . . . . .
H27 H 1.0837 -0.0113 0.4461 0.046 Uiso 1 1 calc R U . . .
C28 C 0.9587(4) -0.03920(19) 0.40905(18) 0.0419(10) Uani 1 1 d . . . . .
H28 H 0.9489 -0.0748 0.4419 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8960(3) -0.02575(17) 0.35758(18) 0.0347(9) Uani 1 1 d . . . . .
H29 H 0.8477 -0.0553 0.3537 0.042 Uiso 1 1 calc R U . . .
C30 C 0.9004(3) 0.02926(16) 0.31105(15) 0.0243(7) Uani 1 1 d . . . . .
C31 C 1.1458(3) 0.08755(17) 0.36888(15) 0.0266(8) Uani 1 1 d . . . . .
C32 C 1.2423(3) 0.05967(19) 0.34742(16) 0.0326(9) Uani 1 1 d . . . . .
C33 C 1.3365(3) 0.0864(2) 0.35167(17) 0.0402(10) Uani 1 1 d . . . . .
H33 H 1.4009 0.0696 0.3350 0.048 Uiso 1 1 calc R U . . .
C34 C 1.3396(3) 0.1367(2) 0.37929(17) 0.0409(10) Uani 1 1 d . . . . .
C35 C 1.2442(3) 0.1609(2) 0.40357(17) 0.0374(9) Uani 1 1 d . . . . .
H35 H 1.2456 0.1941 0.4243 0.045 Uiso 1 1 calc R U . . .
C36 C 1.1474(3) 0.13725(18) 0.39785(15) 0.0289(8) Uani 1 1 d . . . . .
C37 C 1.2478(3) -0.0003(2) 0.32366(19) 0.0447(11) Uani 1 1 d . . . . .
H37A H 1.3101 -0.0021 0.2973 0.067 Uiso 1 1 calc R U . . .
H37B H 1.1812 0.0015 0.3008 0.067 Uiso 1 1 calc R U . . .
H37C H 1.2559 -0.0391 0.3575 0.067 Uiso 1 1 calc R U . . .
C38 C 1.4431(3) 0.1645(3) 0.3833(2) 0.0582(14) Uani 1 1 d . . . . .
H38A H 1.5030 0.1289 0.3952 0.087 Uiso 1 1 calc R U . . .
H38B H 1.4359 0.1902 0.4134 0.087 Uiso 1 1 calc R U . . .
H38C H 1.4576 0.1924 0.3439 0.087 Uiso 1 1 calc R U . . .
C39 C 1.0462(3) 0.1636(2) 0.42579(18) 0.0392(10) Uani 1 1 d . . . . .
H39A H 0.9913 0.1842 0.3941 0.059 Uiso 1 1 calc R U . . .
H39B H 1.0635 0.1959 0.4467 0.059 Uiso 1 1 calc R U . . .
H39C H 1.0181 0.1279 0.4547 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8353(3) 0.03650(15) 0.25473(15) 0.0233(7) Uani 1 1 d . . . . .
C41 C 0.7206(3) 0.04011(16) 0.25739(17) 0.0281(8) Uani 1 1 d . . . . .
C42 C 0.6625(3) 0.03981(17) 0.20644(18) 0.0328(8) Uani 1 1 d . . . . .
H42 H 0.5860 0.0419 0.2086 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7114(3) 0.03652(18) 0.15219(18) 0.0345(9) Uani 1 1 d . . . . .
C44 C 0.8227(3) 0.03328(17) 0.15020(17) 0.0319(8) Uani 1 1 d . . . . .
H44 H 0.8573 0.0320 0.1132 0.038 Uiso 1 1 calc R U . . .
C45 C 0.8867(3) 0.03175(16) 0.20063(16) 0.0278(8) Uani 1 1 d . . . . .
C46 C 0.6611(3) 0.0442(2) 0.31395(19) 0.0395(10) Uani 1 1 d . . . . .
H46A H 0.6885 0.0767 0.3313 0.059 Uiso 1 1 calc R U . . .
H46B H 0.6724 0.0017 0.3431 0.059 Uiso 1 1 calc R U . . .
H46C H 0.5836 0.0570 0.3045 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6456(4) 0.0348(2) 0.0984(2) 0.0498(11) Uani 1 1 d . . . . .
H47A H 0.6941 0.0242 0.0672 0.075 Uiso 1 1 calc R U . . .
H47B H 0.6027 0.0775 0.0826 0.075 Uiso 1 1 calc R U . . .
H47C H 0.5971 0.0016 0.1103 0.075 Uiso 1 1 calc R U . . .
C48 C 1.0071(3) 0.02138(19) 0.19585(18) 0.0354(9) Uani 1 1 d . . . . .
H48A H 1.0264 0.0044 0.1606 0.053 Uiso 1 1 calc R U . . .
H48B H 1.0387 -0.0099 0.2323 0.053 Uiso 1 1 calc R U . . .
H48C H 1.0352 0.0628 0.1915 0.053 Uiso 1 1 calc R U . . .
C49 C 1.0476(3) 0.25208(16) 0.25556(15) 0.0225(7) Uani 1 1 d . . . . .
C50 C 1.1379(3) 0.29657(17) 0.23810(17) 0.0285(8) Uani 1 1 d . . . . .
C51 C 1.1133(4) 0.3586(2) 0.2593(3) 0.0635(15) Uani 1 1 d . . . . .
H51A H 1.1673 0.3875 0.2436 0.095 Uiso 1 1 calc R U . . .
H51B H 1.1157 0.3479 0.3035 0.095 Uiso 1 1 calc R U . . .
H51C H 1.0411 0.3805 0.2446 0.095 Uiso 1 1 calc R U . . .
C52 C 1.1427(4) 0.3145(3) 0.1690(2) 0.0615(14) Uani 1 1 d . . . . .
H11J H 1.0746 0.3408 0.1520 0.092 Uiso 1 1 calc R U . . .
H11K H 1.1537 0.2747 0.1547 0.092 Uiso 1 1 calc R U . . .
H11L H 1.2029 0.3396 0.1563 0.092 Uiso 1 1 calc R U . . .
C53 C 1.2485(3) 0.2627(2) 0.2623(3) 0.0609(15) Uani 1 1 d . . . . .
H53A H 1.2646 0.2221 0.2496 0.091 Uiso 1 1 calc R U . . .
H53B H 1.2494 0.2531 0.3064 0.091 Uiso 1 1 calc R U . . .
H53C H 1.3032 0.2911 0.2466 0.091 Uiso 1 1 calc R U . . .
C54A C 0.4612(7) 0.8139(6) 0.1881(3) 0.0340(8) Uani 0.567(5) 1 d D . P A 1
C55A C 0.4318(6) 0.8225(4) 0.1273(3) 0.0336(11) Uani 0.567(5) 1 d D . P A 1
C56A C 0.3316(5) 0.8584(3) 0.1060(3) 0.0337(10) Uani 0.567(5) 1 d D . P A 1
H56A H 0.3124 0.8653 0.0647 0.040 Uiso 0.567(5) 1 calc R U P A 1
C57A C 0.2602(5) 0.8840(3) 0.1429(3) 0.0340(8) Uani 0.567(5) 1 d D . P A 1
H57A H 0.1943 0.9100 0.1269 0.041 Uiso 0.567(5) 1 calc R U P A 1
C58A C 0.2850(5) 0.8714(3) 0.2033(3) 0.0336(11) Uani 0.567(5) 1 d D . P A 1
H58A H 0.2339 0.8863 0.2296 0.040 Uiso 0.567(5) 1 calc R U P A 1
C59A C 0.3857(6) 0.8366(4) 0.2264(2) 0.0337(10) Uani 0.567(5) 1 d D . P A 1
C60A C 0.4984(7) 0.7955(3) 0.0813(3) 0.0367(8) Uani 0.567(5) 1 d D . P A 1
C61A C 0.5417(6) 0.8378(3) 0.0327(3) 0.0372(9) Uani 0.567(5) 1 d D . P A 1
C62A C 0.5875(6) 0.8130(3) -0.0144(3) 0.0368(7) Uani 0.567(5) 1 d D . P A 1
H62A H 0.6182 0.8415 -0.0468 0.044 Uiso 0.567(5) 1 calc R U P A 1
C63A C 0.5897(7) 0.7490(3) -0.0156(3) 0.0367(8) Uani 0.567(5) 1 d D . P A 1
C64A C 0.5309(7) 0.7102(3) 0.0287(3) 0.0372(9) Uani 0.567(5) 1 d D . P A 1
H64A H 0.5163 0.6693 0.0240 0.045 Uiso 0.567(5) 1 calc R U P A 1
C65A C 0.4934(9) 0.7311(3) 0.0797(4) 0.0368(7) Uani 0.567(5) 1 d D . P A 1
C66A C 0.5546(13) 0.9075(4) 0.0327(5) 0.058(2) Uani 0.567(5) 1 d D . P A 1
H66A H 0.5954 0.9265 -0.0026 0.087 Uiso 0.567(5) 1 calc R U P A 1
H66B H 0.5937 0.9077 0.0695 0.087 Uiso 0.567(5) 1 calc R U P A 1
H66C H 0.4829 0.9332 0.0313 0.087 Uiso 0.567(5) 1 calc R U P A 1
C67A C 0.6397(11) 0.7216(5) -0.0658(4) 0.055(3) Uani 0.567(5) 1 d D . P A 1
H67A H 0.6519 0.7574 -0.1002 0.083 Uiso 0.567(5) 1 calc R U P A 1
H67B H 0.5907 0.6949 -0.0782 0.083 Uiso 0.567(5) 1 calc R U P A 1
H67C H 0.7089 0.6948 -0.0517 0.083 Uiso 0.567(5) 1 calc R U P A 1
C68A C 0.4518(8) 0.6833(4) 0.1320(4) 0.0395(16) Uani 0.567(5) 1 d D . P A 1
H68A H 0.4381 0.6447 0.1191 0.059 Uiso 0.567(5) 1 calc R U P A 1
H68B H 0.3844 0.7036 0.1459 0.059 Uiso 0.567(5) 1 calc R U P A 1
H68C H 0.5060 0.6705 0.1649 0.059 Uiso 0.567(5) 1 calc R U P A 1
C69A C 0.4053(6) 0.8232(4) 0.2932(2) 0.0276(6) Uani 0.567(5) 1 d D . P A 1
C70A C 0.3537(6) 0.7756(4) 0.3326(3) 0.0270(6) Uani 0.567(5) 1 d D . P A 1
C71A C 0.3802(6) 0.7593(4) 0.3938(3) 0.0287(6) Uani 0.567(5) 1 d D . P A 1
H71A H 0.3439 0.7278 0.4205 0.034 Uiso 0.567(5) 1 calc R U P A 1
C72A C 0.4581(6) 0.7876(4) 0.4166(3) 0.0276(6) Uani 0.567(5) 1 d D . P A 1
C73A C 0.5064(7) 0.8356(4) 0.3771(3) 0.0270(6) Uani 0.567(5) 1 d D . P A 1
H73A H 0.5609 0.8548 0.3921 0.032 Uiso 0.567(5) 1 calc R U P A 1
C74A C 0.4769(8) 0.8567(4) 0.3153(3) 0.0287(6) Uani 0.567(5) 1 d D . P A 1
C75A C 0.2761(7) 0.7386(4) 0.3087(4) 0.0355(15) Uani 0.567(5) 1 d D . P A 1
H75A H 0.2086 0.7675 0.2948 0.053 Uiso 0.567(5) 1 calc R U P A 1
H75B H 0.2606 0.7014 0.3408 0.053 Uiso 0.567(5) 1 calc R U P A 1
H75C H 0.3091 0.7230 0.2750 0.053 Uiso 0.567(5) 1 calc R U P A 1
C76A C 0.4892(9) 0.7671(6) 0.4821(3) 0.0401(16) Uani 0.567(5) 1 d D . P A 1
H76A H 0.5213 0.7212 0.4925 0.060 Uiso 0.567(5) 1 calc R U P A 1
H76B H 0.4247 0.7726 0.5061 0.060 Uiso 0.567(5) 1 calc R U P A 1
H76C H 0.5420 0.7939 0.4905 0.060 Uiso 0.567(5) 1 calc R U P A 1
C77A C 0.5288(9) 0.9105(4) 0.2749(4) 0.0353(11) Uani 0.567(5) 1 d D . P A 1
H77A H 0.5795 0.8923 0.2483 0.053 Uiso 0.567(5) 1 calc R U P A 1
H77B H 0.5681 0.9318 0.2994 0.053 Uiso 0.567(5) 1 calc R U P A 1
H77C H 0.4727 0.9424 0.2504 0.053 Uiso 0.567(5) 1 calc R U P A 1
Au3 Au 0.66810(2) 0.76652(2) 0.34275(2) 0.02233(3) Uani 1 1 d . . . A 2
Au4 Au 0.93341(2) 0.66835(2) 0.33920(2) 0.02527(3) Uani 1 1 d . . . A 2
Cl3 Cl 0.76631(8) 0.81088(5) 0.40746(4) 0.0368(2) Uani 1 1 d . . . A 2
Cl4 Cl 1.08260(8) 0.62199(5) 0.39830(5) 0.0463(3) Uani 1 1 d . . . A 2
P4 P 0.57559(7) 0.71896(4) 0.27941(4) 0.02158(17) Uani 1 1 d . . . A 2
P5 P 0.78679(7) 0.71503(4) 0.28382(4) 0.02088(17) Uani 1 1 d . . . A 2
P6 P 0.67560(8) 0.81032(4) 0.17390(4) 0.0280(2) Uani 1 1 d . . . A 2
N3 N 0.5682(2) 0.77771(13) 0.21090(12) 0.0247(6) Uani 1 1 d . . . A 2
N4 N 0.6945(2) 0.67030(12) 0.26874(12) 0.0203(6) Uani 1 1 d . . . A 2
C54B C 0.4671(10) 0.8136(7) 0.1837(3) 0.0340(8) Uani 0.433(5) 1 d D . P A 2
C55B C 0.4488(8) 0.8301(5) 0.1209(3) 0.0336(11) Uani 0.433(5) 1 d D . P A 2
C56B C 0.3610(7) 0.8772(4) 0.0974(3) 0.0337(10) Uani 0.433(5) 1 d D . P A 2
H56B H 0.3486 0.8896 0.0550 0.040 Uiso 0.433(5) 1 calc R U P A 2
C57B C 0.2918(7) 0.9066(4) 0.1328(3) 0.0340(8) Uani 0.433(5) 1 d D . P A 2
H57B H 0.2329 0.9383 0.1149 0.041 Uiso 0.433(5) 1 calc R U P A 2
C58B C 0.3085(7) 0.8896(4) 0.1943(3) 0.0336(11) Uani 0.433(5) 1 d D . P A 2
H58B H 0.2608 0.9093 0.2193 0.040 Uiso 0.433(5) 1 calc R U P A 2
C59B C 0.3963(7) 0.8432(5) 0.2197(3) 0.0337(10) Uani 0.433(5) 1 d D . P A 2
C60B C 0.5051(9) 0.7960(4) 0.0765(4) 0.0367(8) Uani 0.433(5) 1 d D . P A 2
C61B C 0.5637(8) 0.8293(4) 0.0289(4) 0.0372(9) Uani 0.433(5) 1 d D . P A 2
C62B C 0.6036(8) 0.7981(4) -0.0158(4) 0.0368(7) Uani 0.433(5) 1 d D . P A 2
H62B H 0.6485 0.8192 -0.0461 0.044 Uiso 0.433(5) 1 calc R U P A 2
C63B C 0.5785(10) 0.7373(4) -0.0162(4) 0.0367(8) Uani 0.433(5) 1 d D . P A 2
C64B C 0.5378(9) 0.7006(4) 0.0372(4) 0.0372(9) Uani 0.433(5) 1 d D . P A 2
H64B H 0.5413 0.6548 0.0436 0.045 Uiso 0.433(5) 1 calc R U P A 2
C65B C 0.4922(12) 0.7310(4) 0.0812(5) 0.0368(7) Uani 0.433(5) 1 d D . P A 2
C66B C 0.5750(17) 0.9009(4) 0.0212(7) 0.058(2) Uani 0.433(5) 1 d D . P A 2
H66D H 0.6519 0.9062 0.0203 0.087 Uiso 0.433(5) 1 calc R U P A 2
H66E H 0.5411 0.9159 0.0550 0.087 Uiso 0.433(5) 1 calc R U P A 2
H66F H 0.5393 0.9266 -0.0167 0.087 Uiso 0.433(5) 1 calc R U P A 2
C67B C 0.6191(14) 0.7040(6) -0.0645(5) 0.055(3) Uani 0.433(5) 1 d D . P A 2
H67D H 0.5619 0.6821 -0.0763 0.083 Uiso 0.433(5) 1 calc R U P A 2
H67E H 0.6824 0.6719 -0.0490 0.083 Uiso 0.433(5) 1 calc R U P A 2
H67F H 0.6396 0.7364 -0.0997 0.083 Uiso 0.433(5) 1 calc R U P A 2
C68B C 0.4320(11) 0.6937(6) 0.1327(5) 0.0395(16) Uani 0.433(5) 1 d D . P A 2
H68D H 0.3575 0.7155 0.1323 0.059 Uiso 0.433(5) 1 calc R U P A 2
H68E H 0.4682 0.6918 0.1709 0.059 Uiso 0.433(5) 1 calc R U P A 2
H68F H 0.4309 0.6493 0.1283 0.059 Uiso 0.433(5) 1 calc R U P A 2
C69B C 0.4129(7) 0.8253(4) 0.2867(3) 0.0276(6) Uani 0.433(5) 1 d D . P A 2
C70B C 0.3547(8) 0.7778(5) 0.3210(3) 0.0270(6) Uani 0.433(5) 1 d D . P A 2
C71B C 0.3751(8) 0.7577(5) 0.3829(3) 0.0287(6) Uani 0.433(5) 1 d D . P A 2
H71B H 0.3396 0.7237 0.4064 0.034 Uiso 0.433(5) 1 calc R U P A 2
C72B C 0.4458(8) 0.7860(5) 0.4112(3) 0.0276(6) Uani 0.433(5) 1 d D . P A 2
C73B C 0.4954(9) 0.8369(5) 0.3766(3) 0.0270(6) Uani 0.433(5) 1 d D . P A 2
H73B H 0.5398 0.8587 0.3960 0.032 Uiso 0.433(5) 1 calc R U P A 2
C74B C 0.4813(10) 0.8570(5) 0.3133(3) 0.0287(6) Uani 0.433(5) 1 d D . P A 2
C75B C 0.2666(9) 0.7517(6) 0.2932(5) 0.0355(15) Uani 0.433(5) 1 d D . P A 2
H75D H 0.2009 0.7836 0.2867 0.053 Uiso 0.433(5) 1 calc R U P A 2
H75E H 0.2510 0.7109 0.3204 0.053 Uiso 0.433(5) 1 calc R U P A 2
H75F H 0.2907 0.7437 0.2545 0.053 Uiso 0.433(5) 1 calc R U P A 2
C76B C 0.4664(12) 0.7648(8) 0.4778(4) 0.0401(16) Uani 0.433(5) 1 d D . P A 2
H76D H 0.4345 0.7248 0.4944 0.060 Uiso 0.433(5) 1 calc R U P A 2
H76E H 0.4336 0.7991 0.4965 0.060 Uiso 0.433(5) 1 calc R U P A 2
H76F H 0.5446 0.7565 0.4862 0.060 Uiso 0.433(5) 1 calc R U P A 2
C77B C 0.5295(12) 0.9152(6) 0.2778(6) 0.0353(11) Uani 0.433(5) 1 d D . P A 2
H77D H 0.5409 0.9115 0.2363 0.053 Uiso 0.433(5) 1 calc R U P A 2
H77E H 0.5991 0.9169 0.2964 0.053 Uiso 0.433(5) 1 calc R U P A 2
H77F H 0.4801 0.9549 0.2776 0.053 Uiso 0.433(5) 1 calc R U P A 2
C78 C 0.7004(2) 0.60462(15) 0.26310(14) 0.0203(6) Uani 1 1 d . . . . .
C79 C 0.6286(3) 0.56477(15) 0.29709(14) 0.0222(7) Uani 1 1 d . . . . .
C80 C 0.6252(3) 0.50363(17) 0.28704(17) 0.0327(8) Uani 1 1 d . . . . .
H80 H 0.5752 0.4772 0.3087 0.039 Uiso 1 1 calc R U . . .
C81 C 0.6920(3) 0.48001(18) 0.24674(18) 0.0367(9) Uani 1 1 d . . . . .
H81 H 0.6854 0.4392 0.2388 0.044 Uiso 1 1 calc R U . . .
C82 C 0.7685(3) 0.51708(18) 0.21826(17) 0.0338(9) Uani 1 1 d . . . . .
H82 H 0.8178 0.5000 0.1924 0.041 Uiso 1 1 calc R U . . .
C83 C 0.7760(3) 0.57900(16) 0.22621(15) 0.0240(7) Uani 1 1 d . . . . .
C84 C 0.5638(3) 0.57945(16) 0.34889(15) 0.0252(7) Uani 1 1 d . . . . .
C85 C 0.6180(3) 0.57822(16) 0.40257(16) 0.0268(7) Uani 1 1 d . . . . .
C86 C 0.5572(3) 0.58401(17) 0.45331(17) 0.0369(9) Uani 1 1 d . . . . .
H86 H 0.5934 0.5858 0.4890 0.044 Uiso 1 1 calc R U . . .
C87 C 0.4454(3) 0.58715(18) 0.45259(19) 0.0399(10) Uani 1 1 d . . . . .
C88 C 0.3935(3) 0.58710(19) 0.39968(19) 0.0401(10) Uani 1 1 d . . . . .
H88 H 0.3168 0.5900 0.3988 0.048 Uiso 1 1 calc R U . . .
C89 C 0.4497(3) 0.58299(17) 0.34759(17) 0.0317(8) Uani 1 1 d . . . . .
C90 C 0.7393(3) 0.5681(2) 0.40854(17) 0.0367(9) Uani 1 1 d . . . . .
H90A H 0.7697 0.5391 0.3837 0.055 Uiso 1 1 calc R U . . .
H90B H 0.7610 0.5485 0.4508 0.055 Uiso 1 1 calc R U . . .
H90C H 0.7665 0.6101 0.3951 0.055 Uiso 1 1 calc R U . . .
C91 C 0.3821(4) 0.5904(2) 0.5083(2) 0.0582(13) Uani 1 1 d . . . . .
H91A H 0.3633 0.6360 0.5096 0.087 Uiso 1 1 calc R U . . .
H91B H 0.4261 0.5666 0.5440 0.087 Uiso 1 1 calc R U . . .
H91C H 0.3157 0.5708 0.5075 0.087 Uiso 1 1 calc R U . . .
C92 C 0.3885(3) 0.5827(2) 0.2920(2) 0.0434(10) Uani 1 1 d . . . . .
H92A H 0.4114 0.6154 0.2578 0.065 Uiso 1 1 calc R U . . .
H92B H 0.3107 0.5931 0.2979 0.065 Uiso 1 1 calc R U . . .
H92C H 0.4032 0.5396 0.2839 0.065 Uiso 1 1 calc R U . . .
C93 C 0.8708(3) 0.60975(16) 0.19660(15) 0.0241(7) Uani 1 1 d . . . . .
C94 C 0.8609(3) 0.65344(17) 0.14011(16) 0.0303(8) Uani 1 1 d . . . . .
C95 C 0.9528(3) 0.6730(2) 0.11092(19) 0.0430(10) Uani 1 1 d . . . . .
H95 H 0.9454 0.7029 0.0724 0.052 Uiso 1 1 calc R U . . .
C96 C 1.0543(4) 0.6507(2) 0.1357(2) 0.0542(12) Uani 1 1 d . . . . .
C97 C 1.0641(3) 0.6069(2) 0.1919(2) 0.0473(11) Uani 1 1 d . . . . .
H97 H 1.1342 0.5914 0.2096 0.057 Uiso 1 1 calc R U . . .
C98 C 0.9743(3) 0.58502(18) 0.22304(17) 0.0324(8) Uani 1 1 d . . . . .
C99 C 0.7520(3) 0.6749(2) 0.10897(18) 0.0404(10) Uani 1 1 d . . . . .
H99A H 0.7530 0.7167 0.0794 0.061 Uiso 1 1 calc R U . . .
H99B H 0.6966 0.6798 0.1388 0.061 Uiso 1 1 calc R U . . .
H99C H 0.7355 0.6422 0.0884 0.061 Uiso 1 1 calc R U . . .
C100 C 1.1548(4) 0.6737(3) 0.1032(3) 0.098(2) Uani 1 1 d . . . . .
H10A H 1.2178 0.6408 0.1172 0.147 Uiso 1 1 calc R U . . .
H10B H 1.1670 0.7148 0.1120 0.147 Uiso 1 1 calc R U . . .
H10C H 1.1442 0.6805 0.0597 0.147 Uiso 1 1 calc R U . . .
C101 C 0.9901(4) 0.5337(2) 0.2818(2) 0.0478(11) Uani 1 1 d . . . . .
H10D H 0.9918 0.4906 0.2740 0.072 Uiso 1 1 calc R U . . .
H10E H 0.9301 0.5410 0.3084 0.072 Uiso 1 1 calc R U . . .
H10F H 1.0586 0.5361 0.3011 0.072 Uiso 1 1 calc R U . . .
C102 C 0.7876(3) 0.78073(15) 0.21871(14) 0.0234(7) Uani 1 1 d . . . . .
C103 C 0.8860(3) 0.81941(17) 0.20587(16) 0.0306(8) Uani 1 1 d . . . . .
C104 C 0.8877(4) 0.8585(2) 0.2535(2) 0.0509(12) Uani 1 1 d . . . . .
H10G H 0.9474 0.8847 0.2457 0.076 Uiso 1 1 calc R U . . .
H10H H 0.8977 0.8286 0.2936 0.076 Uiso 1 1 calc R U . . .
H10I H 0.8190 0.8873 0.2516 0.076 Uiso 1 1 calc R U . . .
C105 C 0.8738(4) 0.8669(2) 0.14328(19) 0.0474(11) Uani 1 1 d . . . . .
H10J H 0.9371 0.8901 0.1356 0.071 Uiso 1 1 calc R U . . .
H10K H 0.8082 0.8982 0.1416 0.071 Uiso 1 1 calc R U . . .
H10L H 0.8683 0.8426 0.1126 0.071 Uiso 1 1 calc R U . . .
C106 C 0.9930(3) 0.7757(2) 0.2079(2) 0.0490(12) Uani 1 1 d . . . . .
H10M H 0.9888 0.7473 0.1806 0.073 Uiso 1 1 calc R U . . .
H10N H 1.0082 0.7490 0.2491 0.073 Uiso 1 1 calc R U . . .
H10O H 1.0510 0.8025 0.1953 0.073 Uiso 1 1 calc R U . . .
C107 C -0.0165(5) 0.5657(3) -0.0201(3) 0.0734(17) Uani 1 1 d . . . . .
H107 H -0.0283 0.6118 -0.0337 0.088 Uiso 1 1 calc R U . . .
C108 C -0.0272(4) 0.5365(3) 0.0400(3) 0.0722(16) Uani 1 1 d . . . . .
H108 H -0.0462 0.5622 0.0678 0.087 Uiso 1 1 calc R U . . .
C109 C -0.0101(5) 0.4698(3) 0.0593(3) 0.0697(16) Uani 1 1 d . . . . .
H109 H -0.0174 0.4491 0.1007 0.084 Uiso 1 1 calc R U . . .
C201 C 0.2581(6) 0.4927(4) 0.1191(4) 0.104(3) Uani 0.603(8) 1 d G . P B 1
H201 H 0.1875 0.4831 0.1305 0.125 Uiso 0.603(8) 1 calc R U P B 1
C202 C 0.3386(9) 0.4839(5) 0.1630(3) 0.105(3) Uani 0.603(8) 1 d G . P B 1
H202 H 0.3230 0.4683 0.2043 0.126 Uiso 0.603(8) 1 calc R U P B 1
C203 C 0.4420(8) 0.4979(5) 0.1463(4) 0.103(4) Uani 0.603(8) 1 d G . P B 1
H203 H 0.4970 0.4919 0.1763 0.123 Uiso 0.603(8) 1 calc R U P B 1
C204 C 0.4649(6) 0.5208(4) 0.0858(5) 0.104(3) Uani 0.603(8) 1 d G . P B 1
H204 H 0.5356 0.5304 0.0745 0.125 Uiso 0.603(8) 1 calc R U P B 1
C205 C 0.3844(8) 0.5296(4) 0.0420(4) 0.105(3) Uani 0.603(8) 1 d G . P B 1
H205 H 0.4001 0.5452 0.0006 0.126 Uiso 0.603(8) 1 calc R U P B 1
C206 C 0.2810(7) 0.5155(4) 0.0586(4) 0.103(4) Uani 0.603(8) 1 d G . P B 1
H206 H 0.2260 0.5216 0.0286 0.123 Uiso 0.603(8) 1 calc R U P B 1
C301 C 0.2524(9) 0.4933(6) 0.1218(6) 0.113(6) Uani 0.397(8) 1 d G . P B 2
H301 H 0.1774 0.5007 0.1296 0.135 Uiso 0.397(8) 1 calc R U P B 2
C302 C 0.3286(13) 0.4979(7) 0.1637(5) 0.115(6) Uani 0.397(8) 1 d G . P B 2
H302 H 0.3057 0.5085 0.2002 0.138 Uiso 0.397(8) 1 calc R U P B 2
C303 C 0.4384(11) 0.4871(7) 0.1523(6) 0.086(4) Uani 0.397(8) 1 d G . P B 2
H303 H 0.4905 0.4903 0.1809 0.104 Uiso 0.397(8) 1 calc R U P B 2
C304 C 0.4720(9) 0.4717(6) 0.0989(7) 0.113(6) Uani 0.397(8) 1 d G . P B 2
H304 H 0.5471 0.4643 0.0910 0.135 Uiso 0.397(8) 1 calc R U P B 2
C305 C 0.3958(11) 0.4670(7) 0.0569(5) 0.115(6) Uani 0.397(8) 1 d G . P B 2
H305 H 0.4187 0.4565 0.0204 0.138 Uiso 0.397(8) 1 calc R U P B 2
C306 C 0.2860(10) 0.4778(6) 0.0684(6) 0.086(4) Uani 0.397(8) 1 d G . P B 2
H306 H 0.2339 0.4747 0.0397 0.104 Uiso 0.397(8) 1 calc R U P B 2
C207 C 0.3025(4) 0.3504(2) 0.4153(2) 0.0645(18) Uani 0.689(10) 1 d G . P C 1
H207 H 0.3625 0.3226 0.4057 0.077 Uiso 0.689(10) 1 calc R U P C 1
C208 C 0.2906(4) 0.4168(2) 0.3885(2) 0.0594(16) Uani 0.689(10) 1 d G . P C 1
H208 H 0.3424 0.4344 0.3606 0.071 Uiso 0.689(10) 1 calc R U P C 1
C209 C 0.2028(5) 0.45755(18) 0.4024(3) 0.0529(16) Uani 0.689(10) 1 d G . P C 1
H209 H 0.1947 0.5029 0.3841 0.063 Uiso 0.689(10) 1 calc R U P C 1
C210 C 0.1270(4) 0.4319(3) 0.4432(3) 0.0645(18) Uani 0.689(10) 1 d G . P C 1
H210 H 0.0670 0.4597 0.4528 0.077 Uiso 0.689(10) 1 calc R U P C 1
C211 C 0.1389(4) 0.3655(3) 0.4701(3) 0.0594(16) Uani 0.689(10) 1 d G . P C 1
H211 H 0.0871 0.3479 0.4979 0.071 Uiso 0.689(10) 1 calc R U P C 1
C212 C 0.2267(5) 0.32474(19) 0.4561(2) 0.0529(16) Uani 0.689(10) 1 d G . P C 1
H212 H 0.2348 0.2794 0.4744 0.063 Uiso 0.689(10) 1 calc R U P C 1
C307 C 0.2983(7) 0.3616(5) 0.4216(5) 0.052(3) Uani 0.311(10) 1 d G . P C 2
H307 H 0.3657 0.3468 0.4066 0.063 Uiso 0.311(10) 1 calc R U P C 2
C308 C 0.2492(9) 0.4251(4) 0.3985(4) 0.056(4) Uani 0.311(10) 1 d G . P C 2
H308 H 0.2832 0.4538 0.3677 0.067 Uiso 0.311(10) 1 calc R U P C 2
C309 C 0.1505(9) 0.4468(4) 0.4206(5) 0.053(3) Uani 0.311(10) 1 d G . P C 2
H309 H 0.1169 0.4903 0.4048 0.063 Uiso 0.311(10) 1 calc R U P C 2
C310 C 0.1008(8) 0.4049(5) 0.4657(5) 0.052(3) Uani 0.311(10) 1 d G . P C 2
H310 H 0.0333 0.4197 0.4808 0.063 Uiso 0.311(10) 1 calc R U P C 2
C311 C 0.1498(9) 0.3413(5) 0.4888(5) 0.056(4) Uani 0.311(10) 1 d G . P C 2
H311 H 0.1159 0.3127 0.5197 0.067 Uiso 0.311(10) 1 calc R U P C 2
C312 C 0.2486(9) 0.3197(4) 0.4668(5) 0.053(3) Uani 0.311(10) 1 d G . P C 2
H312 H 0.2821 0.2762 0.4826 0.063 Uiso 0.311(10) 1 calc R U P C 2
C213 C 0.4031(9) 0.0029(8) 0.4985(8) 0.052(2) Uani 0.5 1 d G . P . .
H213 H 0.3266 0.0049 0.4966 0.062 Uiso 0.5 1 calc R U P . .
C214 C 0.4685(9) -0.0395(8) 0.4716(8) 0.054(2) Uani 0.5 1 d G . P . .
H214 H 0.4366 -0.0664 0.4514 0.065 Uiso 0.5 1 calc R U P . .
C215 C 0.5804(9) -0.0425(8) 0.4743(8) 0.054(2) Uani 0.5 1 d G . P . .
H215 H 0.6251 -0.0715 0.4559 0.065 Uiso 0.5 1 calc R U P . .
C216 C 0.6270(9) -0.0032(8) 0.5038(8) 0.052(2) Uani 0.5 1 d G . P . .
H216 H 0.7035 -0.0052 0.5057 0.062 Uiso 0.5 1 calc R U P . .
C217 C 0.5617(9) 0.0392(8) 0.5307(8) 0.054(2) Uani 0.5 1 d G . P . .
H217 H 0.5935 0.0661 0.5509 0.065 Uiso 0.5 1 calc R U P . .
C218 C 0.4497(9) 0.0422(8) 0.5280(8) 0.054(2) Uani 0.5 1 d G . P . .
H218 H 0.4050 0.0712 0.5464 0.065 Uiso 0.5 1 calc R U P . .
C219 C 1.0982(12) -0.0431(7) 0.0144(8) 0.061(4) Uiso 0.264(7) 1 d G . P D 1
H219 H 1.1576 -0.0770 0.0233 0.073 Uiso 0.264(7) 1 calc R U P D 1
C220 C 0.9990(12) -0.0554(7) -0.0041(8) 0.058(4) Uiso 0.264(7) 1 d G . P D 1
H220 H 0.9906 -0.0977 -0.0077 0.069 Uiso 0.264(7) 1 calc R U P D 1
C221 C 0.9122(12) -0.0057(8) -0.0172(8) 0.057(4) Uiso 0.264(7) 1 d G . P D 1
H221 H 0.8444 -0.0141 -0.0298 0.068 Uiso 0.264(7) 1 calc R U P D 1
C222 C 0.9245(13) 0.0562(7) -0.0119(8) 0.061(4) Uiso 0.264(7) 1 d G . P D 1
H222 H 0.8651 0.0902 -0.0209 0.073 Uiso 0.264(7) 1 calc R U P D 1
C223 C 1.0236(13) 0.0685(7) 0.0065(8) 0.058(4) Uiso 0.264(7) 1 d G . P D 1
H223 H 1.0321 0.1108 0.0102 0.069 Uiso 0.264(7) 1 calc R U P D 1
C224 C 1.1105(12) 0.0188(8) 0.0197(8) 0.057(4) Uiso 0.264(7) 1 d G . P D 1
H224 H 1.1783 0.0272 0.0323 0.068 Uiso 0.264(7) 1 calc R U P D 1
C319 C 1.0538(9) -0.0606(6) 0.0110(7) 0.044(5) Uiso 0.236(7) 1 d G . P D 2
H319 H 1.1274 -0.0752 0.0233 0.053 Uiso 0.236(7) 1 calc R U P D 2
C320 C 1.0089(11) 0.0028(6) 0.0095(7) 0.086(8) Uiso 0.236(7) 1 d G . P D 2
H320 H 1.0517 0.0316 0.0207 0.103 Uiso 0.236(7) 1 calc R U P D 2
C321 C 0.9013(11) 0.0242(6) -0.0085(8) 0.042(5) Uiso 0.236(7) 1 d G . P D 2
H321 H 0.8706 0.0675 -0.0096 0.051 Uiso 0.236(7) 1 calc R U P D 2
C322 C 0.8387(9) -0.0180(8) -0.0249(8) 0.101(10) Uiso 0.236(7) 1 d G . P D 2
H322 H 0.7651 -0.0034 -0.0372 0.121 Uiso 0.236(7) 1 calc R U P D 2
C323 C 0.8836(11) -0.0815(7) -0.0234(8) 0.072(7) Uiso 0.236(7) 1 d G . P D 2
H323 H 0.8408 -0.1103 -0.0346 0.087 Uiso 0.236(7) 1 calc R U P D 2
C324 C 0.9912(12) -0.1028(6) -0.0054(7) 0.068(7) Uiso 0.236(7) 1 d G . P D 2
H324 H 1.0219 -0.1462 -0.0043 0.082 Uiso 0.236(7) 1 calc R U P D 2
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 0.02546(7) 0.02971(7) 0.02119(6) -0.00657(5) 0.00018(5) -0.00032(5)
Au2 0.02085(7) 0.02897(7) 0.03789(8) -0.01059(6) 0.00502(5) -0.00051(5)
Cl1 0.0457(6) 0.0993(10) 0.0254(5) -0.0064(5) 0.0092(4) -0.0009(6)
Cl2 0.0305(5) 0.0498(6) 0.0618(7) -0.0171(5) 0.0140(5) 0.0064(4)
P1 0.0164(4) 0.0185(4) 0.0244(4) -0.0068(3) -0.0005(3) -0.0009(3)
P2 0.0164(4) 0.0205(4) 0.0253(4) -0.0061(3) 0.0030(3) -0.0019(3)
P3 0.0181(4) 0.0227(4) 0.0284(4) -0.0102(3) 0.0022(3) -0.0042(3)
N1 0.0147(12) 0.0213(13) 0.0218(13) -0.0081(10) 0.0019(10) -0.0014(10)
N2 0.0161(13) 0.0190(13) 0.0276(14) -0.0049(11) 0.0012(11) -0.0025(10)
C1 0.0170(15) 0.0161(14) 0.0306(17) -0.0084(12) 0.0019(13) -0.0025(12)
C2 0.0176(15) 0.0189(15) 0.0305(17) -0.0075(13) 0.0025(13) -0.0034(12)
C3 0.0189(16) 0.0251(17) 0.0354(19) -0.0057(14) -0.0023(14) -0.0039(13)
C4 0.0177(16) 0.0242(17) 0.043(2) -0.0100(15) 0.0048(14) -0.0005(13)
C5 0.0249(17) 0.0275(17) 0.0298(17) -0.0105(14) 0.0077(14) -0.0025(14)
C6 0.0209(16) 0.0223(16) 0.0289(17) -0.0097(13) 0.0060(13) -0.0083(13)
C7 0.0204(16) 0.0221(16) 0.0237(16) -0.0052(13) -0.0023(13) 0.0016(13)
C8 0.0236(17) 0.0267(18) 0.0279(17) -0.0057(14) -0.0051(14) 0.0044(14)
C9 0.0286(19) 0.036(2) 0.0259(18) -0.0037(15) -0.0023(15) 0.0019(16)
C10 0.0307(19) 0.041(2) 0.0278(18) -0.0151(16) -0.0105(15) 0.0039(16)
C11 0.0258(18) 0.037(2) 0.038(2) -0.0138(16) -0.0117(16) -0.0024(16)
C12 0.0189(16) 0.0287(18) 0.038(2) -0.0109(15) -0.0104(14) 0.0014(14)
C13 0.037(2) 0.0305(19) 0.034(2) -0.0055(16) 0.0053(16) -0.0094(16)
C14 0.050(3) 0.058(3) 0.034(2) -0.0260(19) -0.0072(19) -0.003(2)
C15 0.029(2) 0.033(2) 0.054(2) -0.0127(18) 0.0051(18) -0.0090(16)
C16 0.0185(16) 0.0258(17) 0.0265(16) -0.0095(13) 0.0059(13) -0.0008(13)
C17 0.0166(15) 0.0267(17) 0.0304(17) -0.0093(14) 0.0049(13) -0.0023(13)
C18 0.0232(17) 0.0265(17) 0.0270(17) -0.0045(14) 0.0035(14) 0.0006(14)
C19 0.0221(17) 0.040(2) 0.0283(18) -0.0134(15) 0.0012(14) 0.0034(15)
C20 0.0278(18) 0.0342(19) 0.0336(19) -0.0197(15) -0.0016(15) -0.0012(15)
C21 0.0245(17) 0.0290(18) 0.0344(18) -0.0168(15) 0.0062(14) -0.0003(14)
C22 0.033(2) 0.0297(19) 0.037(2) -0.0082(16) -0.0016(16) -0.0099(16)
C23 0.041(2) 0.050(3) 0.037(2) -0.0172(19) -0.0075(18) 0.0105(19)
C24 0.038(2) 0.0279(19) 0.040(2) -0.0126(16) 0.0010(17) -0.0086(16)
C25 0.0195(15) 0.0186(15) 0.0248(16) -0.0048(12) 0.0026(12) -0.0010(12)
C26 0.0214(16) 0.0237(17) 0.0294(17) -0.0064(14) 0.0008(13) 0.0026(13)
C27 0.041(2) 0.040(2) 0.0291(19) -0.0003(17) -0.0055(17) -0.0002(18)
C28 0.055(3) 0.030(2) 0.036(2) 0.0043(17) 0.0018(19) -0.0100(19)
C29 0.037(2) 0.0236(18) 0.045(2) -0.0072(16) 0.0036(18) -0.0090(15)
C30 0.0217(16) 0.0203(16) 0.0314(18) -0.0068(13) 0.0040(13) -0.0046(13)
C31 0.0216(17) 0.0327(19) 0.0208(16) -0.0025(14) -0.0031(13) 0.0050(14)
C32 0.0237(18) 0.043(2) 0.0281(18) -0.0104(16) -0.0026(14) 0.0079(16)
C33 0.0206(18) 0.064(3) 0.033(2) -0.0135(19) -0.0008(15) 0.0082(18)
C34 0.0251(19) 0.067(3) 0.0289(19) -0.0071(19) -0.0045(16) -0.0092(19)
C35 0.032(2) 0.051(2) 0.032(2) -0.0165(18) -0.0008(16) -0.0058(18)
C36 0.0252(18) 0.038(2) 0.0222(16) -0.0077(15) 0.0005(14) 0.0023(15)
C37 0.039(2) 0.049(3) 0.041(2) -0.0128(19) 0.0006(19) 0.0147(19)
C38 0.031(2) 0.100(4) 0.048(3) -0.018(3) -0.002(2) -0.023(2)
C39 0.036(2) 0.041(2) 0.040(2) -0.0133(18) 0.0067(17) 0.0031(18)
C40 0.0264(17) 0.0173(15) 0.0281(17) -0.0076(13) -0.0007(14) -0.0062(13)
C41 0.0269(18) 0.0213(16) 0.040(2) -0.0113(14) 0.0033(15) -0.0095(14)
C42 0.0240(18) 0.0246(18) 0.054(2) -0.0157(16) -0.0020(17) -0.0051(14)
C43 0.038(2) 0.0264(18) 0.040(2) -0.0084(16) -0.0090(17) -0.0041(16)
C44 0.043(2) 0.0260(18) 0.0299(18) -0.0119(15) 0.0050(16) -0.0076(16)
C45 0.0286(18) 0.0213(16) 0.0338(19) -0.0077(14) 0.0031(15) -0.0037(14)
C46 0.0249(19) 0.049(2) 0.053(2) -0.0241(19) 0.0094(17) -0.0144(17)
C47 0.057(3) 0.045(2) 0.052(3) -0.019(2) -0.014(2) -0.008(2)
C48 0.031(2) 0.039(2) 0.041(2) -0.0169(17) 0.0064(16) -0.0083(16)
C49 0.0185(15) 0.0230(16) 0.0261(16) -0.0054(13) -0.0009(13) -0.0042(12)
C50 0.0204(17) 0.0264(17) 0.039(2) -0.0063(15) 0.0068(14) -0.0084(14)
C51 0.046(3) 0.051(3) 0.113(4) -0.046(3) 0.031(3) -0.028(2)
C52 0.066(3) 0.066(3) 0.051(3) 0.002(2) 0.015(2) -0.039(3)
C53 0.024(2) 0.046(3) 0.110(4) -0.010(3) 0.002(2) -0.0135(19)
C54A 0.0322(18) 0.0330(18) 0.0357(17) -0.0134(14) -0.0121(14) 0.0100(13)
C55A 0.033(2) 0.035(2) 0.0322(17) -0.0130(15) -0.0094(15) 0.0050(18)
C56A 0.032(2) 0.038(2) 0.0310(16) -0.0149(15) -0.0105(14) 0.0084(16)
C57A 0.0322(18) 0.0330(18) 0.0357(17) -0.0134(14) -0.0121(14) 0.0100(13)
C58A 0.033(2) 0.035(2) 0.0322(17) -0.0130(15) -0.0094(15) 0.0050(18)
C59A 0.032(2) 0.038(2) 0.0310(16) -0.0149(15) -0.0105(14) 0.0084(16)
C60A 0.0384(17) 0.0454(19) 0.0266(14) -0.0166(13) -0.0143(12) 0.0090(14)
C61A 0.036(2) 0.0397(19) 0.0327(16) -0.0137(14) -0.0164(15) 0.0174(16)
C62A 0.0336(17) 0.0431(19) 0.0315(14) -0.0130(14) -0.0093(12) 0.0104(14)
C63A 0.0384(17) 0.0454(19) 0.0266(14) -0.0166(13) -0.0143(12) 0.0090(14)
C64A 0.036(2) 0.0397(19) 0.0327(16) -0.0137(14) -0.0164(15) 0.0174(16)
C65A 0.0336(17) 0.0431(19) 0.0315(14) -0.0130(14) -0.0093(12) 0.0104(14)
C66A 0.106(6) 0.038(3) 0.027(4) -0.009(2) -0.013(4) -0.002(3)
C67A 0.061(5) 0.071(6) 0.037(3) -0.028(3) -0.001(3) 0.008(4)
C68A 0.026(4) 0.047(3) 0.053(3) -0.028(2) 0.005(2) -0.002(3)
C69A 0.0216(14) 0.0349(14) 0.0260(14) -0.0124(11) -0.0033(11) 0.0066(11)
C70A 0.0214(13) 0.0289(13) 0.0336(15) -0.0164(12) -0.0008(12) 0.0030(11)
C71A 0.0287(14) 0.0274(13) 0.0319(15) -0.0133(12) 0.0043(12) 0.0005(11)
C72A 0.0216(14) 0.0349(14) 0.0260(14) -0.0124(11) -0.0033(11) 0.0066(11)
C73A 0.0214(13) 0.0289(13) 0.0336(15) -0.0164(12) -0.0008(12) 0.0030(11)
C74A 0.0287(14) 0.0274(13) 0.0319(15) -0.0133(12) 0.0043(12) 0.0005(11)
C75A 0.029(3) 0.033(3) 0.041(4) -0.005(3) -0.015(3) 0.002(2)
C76A 0.025(4) 0.065(3) 0.028(2) -0.009(2) -0.002(2) 0.000(3)
C77A 0.046(2) 0.023(2) 0.039(2) -0.0122(17) 0.0062(18) -0.0021(17)
Au3 0.02450(6) 0.02021(6) 0.02383(6) -0.00854(5) -0.00176(5) -0.00249(5)
Au4 0.01978(6) 0.02335(6) 0.03296(7) -0.00830(5) -0.00381(5) -0.00106(5)
Cl3 0.0351(5) 0.0452(5) 0.0377(5) -0.0215(4) -0.0036(4) -0.0107(4)
Cl4 0.0329(5) 0.0433(6) 0.0627(7) -0.0199(5) -0.0216(5) 0.0091(4)
P4 0.0194(4) 0.0187(4) 0.0274(4) -0.0085(3) -0.0025(3) 0.0004(3)
P5 0.0197(4) 0.0180(4) 0.0250(4) -0.0055(3) -0.0023(3) -0.0024(3)
P6 0.0340(5) 0.0236(4) 0.0248(4) -0.0043(4) -0.0046(4) -0.0011(4)
N3 0.0229(14) 0.0246(14) 0.0265(14) -0.0087(11) -0.0085(11) 0.0023(11)
N4 0.0190(13) 0.0153(12) 0.0280(14) -0.0093(10) -0.0013(11) 0.0000(10)
C54B 0.0322(18) 0.0330(18) 0.0357(17) -0.0134(14) -0.0121(14) 0.0100(13)
C55B 0.033(2) 0.035(2) 0.0322(17) -0.0130(15) -0.0094(15) 0.0050(18)
C56B 0.032(2) 0.038(2) 0.0310(16) -0.0149(15) -0.0105(14) 0.0084(16)
C57B 0.0322(18) 0.0330(18) 0.0357(17) -0.0134(14) -0.0121(14) 0.0100(13)
C58B 0.033(2) 0.035(2) 0.0322(17) -0.0130(15) -0.0094(15) 0.0050(18)
C59B 0.032(2) 0.038(2) 0.0310(16) -0.0149(15) -0.0105(14) 0.0084(16)
C60B 0.0384(17) 0.0454(19) 0.0266(14) -0.0166(13) -0.0143(12) 0.0090(14)
C61B 0.036(2) 0.0397(19) 0.0327(16) -0.0137(14) -0.0164(15) 0.0174(16)
C62B 0.0336(17) 0.0431(19) 0.0315(14) -0.0130(14) -0.0093(12) 0.0104(14)
C63B 0.0384(17) 0.0454(19) 0.0266(14) -0.0166(13) -0.0143(12) 0.0090(14)
C64B 0.036(2) 0.0397(19) 0.0327(16) -0.0137(14) -0.0164(15) 0.0174(16)
C65B 0.0336(17) 0.0431(19) 0.0315(14) -0.0130(14) -0.0093(12) 0.0104(14)
C66B 0.106(6) 0.038(3) 0.027(4) -0.009(2) -0.013(4) -0.002(3)
C67B 0.061(5) 0.071(6) 0.037(3) -0.028(3) -0.001(3) 0.008(4)
C68B 0.026(4) 0.047(3) 0.053(3) -0.028(2) 0.005(2) -0.002(3)
C69B 0.0216(14) 0.0349(14) 0.0260(14) -0.0124(11) -0.0033(11) 0.0066(11)
C70B 0.0214(13) 0.0289(13) 0.0336(15) -0.0164(12) -0.0008(12) 0.0030(11)
C71B 0.0287(14) 0.0274(13) 0.0319(15) -0.0133(12) 0.0043(12) 0.0005(11)
C72B 0.0216(14) 0.0349(14) 0.0260(14) -0.0124(11) -0.0033(11) 0.0066(11)
C73B 0.0214(13) 0.0289(13) 0.0336(15) -0.0164(12) -0.0008(12) 0.0030(11)
C74B 0.0287(14) 0.0274(13) 0.0319(15) -0.0133(12) 0.0043(12) 0.0005(11)
C75B 0.029(3) 0.033(3) 0.041(4) -0.005(3) -0.015(3) 0.002(2)
C76B 0.025(4) 0.065(3) 0.028(2) -0.009(2) -0.002(2) 0.000(3)
C77B 0.046(2) 0.023(2) 0.039(2) -0.0122(17) 0.0062(18) -0.0021(17)
C78 0.0187(15) 0.0192(15) 0.0237(15) -0.0081(12) -0.0034(12) 0.0007(12)
C79 0.0256(17) 0.0192(15) 0.0236(16) -0.0090(12) -0.0011(13) -0.0027(13)
C80 0.037(2) 0.0242(18) 0.039(2) -0.0106(15) 0.0085(17) -0.0101(15)
C81 0.045(2) 0.0261(18) 0.047(2) -0.0213(16) 0.0144(18) -0.0128(16)
C82 0.037(2) 0.0297(19) 0.039(2) -0.0187(16) 0.0104(17) -0.0032(16)
C83 0.0270(17) 0.0215(16) 0.0242(16) -0.0080(13) 0.0001(13) -0.0010(13)
C84 0.0268(17) 0.0200(16) 0.0299(17) -0.0075(13) 0.0049(14) -0.0053(13)
C85 0.0326(19) 0.0194(16) 0.0299(18) -0.0076(13) 0.0034(15) -0.0060(14)
C86 0.059(3) 0.0261(19) 0.0272(18) -0.0081(15) 0.0074(18) -0.0079(18)
C87 0.048(2) 0.0271(19) 0.044(2) -0.0093(17) 0.0212(19) -0.0023(17)
C88 0.033(2) 0.035(2) 0.053(3) -0.0124(18) 0.0157(19) -0.0079(17)
C89 0.0296(19) 0.0261(18) 0.039(2) -0.0080(15) 0.0087(16) -0.0054(15)
C90 0.037(2) 0.044(2) 0.0306(19) -0.0066(17) -0.0031(16) -0.0141(17)
C91 0.077(3) 0.049(3) 0.049(3) -0.015(2) 0.035(2) -0.007(2)
C92 0.029(2) 0.046(2) 0.058(3) -0.017(2) -0.0033(19) -0.0060(18)
C93 0.0206(16) 0.0283(17) 0.0265(16) -0.0134(14) 0.0015(13) -0.0017(13)
C94 0.0325(19) 0.0274(18) 0.0320(19) -0.0086(15) 0.0030(15) -0.0054(15)
C95 0.043(2) 0.046(2) 0.041(2) -0.0098(19) 0.0123(19) -0.0125(19)
C96 0.039(2) 0.058(3) 0.075(3) -0.025(2) 0.024(2) -0.024(2)
C97 0.0167(18) 0.056(3) 0.076(3) -0.032(2) -0.0031(19) 0.0000(18)
C98 0.0286(19) 0.0308(19) 0.039(2) -0.0161(16) -0.0050(16) 0.0052(15)
C99 0.040(2) 0.040(2) 0.038(2) -0.0049(18) -0.0085(18) -0.0011(18)
C100 0.052(3) 0.107(5) 0.141(6) -0.029(4) 0.048(4) -0.036(3)
C101 0.054(3) 0.038(2) 0.048(3) -0.0144(19) -0.018(2) 0.014(2)
C102 0.0300(18) 0.0190(15) 0.0215(15) -0.0056(12) 0.0012(13) -0.0041(13)
C103 0.035(2) 0.0280(18) 0.0316(19) -0.0089(15) 0.0056(15) -0.0128(15)
C104 0.066(3) 0.048(2) 0.053(3) -0.023(2) 0.013(2) -0.038(2)
C105 0.061(3) 0.041(2) 0.038(2) 0.0034(18) 0.006(2) -0.024(2)
C106 0.034(2) 0.043(2) 0.068(3) -0.006(2) 0.004(2) -0.0170(19)
C107 0.077(4) 0.036(3) 0.099(5) 0.002(3) -0.015(3) -0.013(3)
C108 0.056(3) 0.071(4) 0.106(5) -0.050(3) 0.006(3) -0.012(3)
C109 0.078(4) 0.064(4) 0.065(4) -0.003(3) 0.002(3) -0.028(3)
C201 0.083(7) 0.096(7) 0.149(10) -0.056(6) 0.008(7) -0.022(5)
C202 0.124(8) 0.093(7) 0.100(7) -0.035(5) -0.014(7) 0.005(6)
C203 0.099(7) 0.071(6) 0.129(9) -0.019(5) -0.047(6) 0.014(5)
C204 0.083(7) 0.096(7) 0.149(10) -0.056(6) 0.008(7) -0.022(5)
C205 0.124(8) 0.093(7) 0.100(7) -0.035(5) -0.014(7) 0.005(6)
C206 0.099(7) 0.071(6) 0.129(9) -0.019(5) -0.047(6) 0.014(5)
C301 0.081(10) 0.110(12) 0.120(13) 0.013(10) -0.023(10) 0.006(8)
C302 0.113(12) 0.084(11) 0.136(14) -0.005(9) -0.014(11) -0.010(9)
C303 0.095(10) 0.061(7) 0.100(11) -0.002(6) -0.017(8) -0.031(6)
C304 0.081(10) 0.110(12) 0.120(13) 0.013(10) -0.023(10) 0.006(8)
C305 0.113(12) 0.084(11) 0.136(14) -0.005(9) -0.014(11) -0.010(9)
C306 0.095(10) 0.061(7) 0.100(11) -0.002(6) -0.017(8) -0.031(6)
C207 0.061(4) 0.063(4) 0.068(4) -0.020(3) 0.005(3) 0.004(3)
C208 0.055(3) 0.065(4) 0.061(3) -0.020(3) 0.006(3) -0.008(3)
C209 0.065(4) 0.039(3) 0.052(3) -0.010(2) -0.004(3) 0.003(2)
C210 0.061(4) 0.063(4) 0.068(4) -0.020(3) 0.005(3) 0.004(3)
C211 0.055(3) 0.065(4) 0.061(3) -0.020(3) 0.006(3) -0.008(3)
C212 0.065(4) 0.039(3) 0.052(3) -0.010(2) -0.004(3) 0.003(2)
C307 0.078(9) 0.038(6) 0.034(6) 0.001(5) -0.011(6) -0.004(6)
C308 0.063(8) 0.051(7) 0.043(6) 0.008(5) -0.004(6) -0.009(6)
C309 0.069(8) 0.049(7) 0.039(6) 0.003(5) -0.020(5) -0.027(6)
C310 0.078(9) 0.038(6) 0.034(6) 0.001(5) -0.011(6) -0.004(6)
C311 0.063(8) 0.051(7) 0.043(6) 0.008(5) -0.004(6) -0.009(6)
C312 0.069(8) 0.049(7) 0.039(6) 0.003(5) -0.020(5) -0.027(6)
C213 0.057(6) 0.044(3) 0.051(3) -0.007(2) -0.005(4) -0.007(4)
C214 0.078(7) 0.037(3) 0.049(3) -0.011(2) -0.009(5) -0.008(4)
C215 0.071(7) 0.048(3) 0.043(3) -0.010(2) -0.002(5) -0.008(4)
C216 0.057(6) 0.044(3) 0.051(3) -0.007(2) -0.005(4) -0.007(4)
C217 0.078(7) 0.037(3) 0.049(3) -0.011(2) -0.009(5) -0.008(4)
C218 0.071(7) 0.048(3) 0.043(3) -0.010(2) -0.002(5) -0.008(4)
#==============================================================================
# MOLECULAR GEOMETRY
_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 P2 2.3470(9) . ?
Au1 P1 2.3533(8) . ?
Au1 Cl1 2.3630(10) . ?
Au1 C9 2.652(3) . ?
Au2 P2 2.2158(8) . ?
Au2 Cl2 2.2778(9) . ?
P1 N2 1.741(3) . ?
P1 N1 1.744(3) . ?
P1 P2 2.6324(11) . ?
P2 N2 1.684(3) . ?
P2 C49 1.781(3) . ?
P3 C49 1.692(3) . ?
P3 N1 1.703(3) . ?
N1 C1 1.467(4) . ?
N2 C25 1.435(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.401(5) . ?
C2 C7 1.487(5) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(5) . ?
C5 H5 0.9500 . ?
C6 C16 1.504(5) . ?
C7 C12 1.393(5) . ?
C7 C8 1.417(5) . ?
C8 C9 1.408(5) . ?
C8 C13 1.498(5) . ?
C9 C10 1.407(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(5) . ?
C10 C14 1.507(5) . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.519(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.406(5) . ?
C16 C21 1.407(5) . ?
C17 C18 1.386(5) . ?
C17 C22 1.505(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 C23 1.504(5) . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.510(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(5) . ?
C25 C30 1.416(5) . ?
C26 C27 1.393(5) . ?
C26 C31 1.506(5) . ?
C27 C28 1.370(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C40 1.498(5) . ?
C31 C36 1.389(5) . ?
C31 C32 1.407(5) . ?
C32 C33 1.389(6) . ?
C32 C37 1.506(6) . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(5) . ?
C34 C38 1.505(6) . ?
C35 C36 1.391(5) . ?
C35 H35 0.9500 . ?
C36 C39 1.512(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.408(5) . ?
C40 C41 1.422(5) . ?
C41 C42 1.384(5) . ?
C41 C46 1.501(5) . ?
C42 C43 1.391(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(5) . ?
C43 C47 1.499(6) . ?
C44 C45 1.404(5) . ?
C44 H44 0.9500 . ?
C45 C48 1.494(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.558(5) . ?
C50 C53 1.511(6) . ?
C50 C51 1.517(6) . ?
C50 C52 1.536(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H11J 0.9800 . ?
C52 H11K 0.9800 . ?
C52 H11L 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54A C59A 1.399(7) . ?
C54A C55A 1.407(7) . ?
C55A C56A 1.399(7) . ?
C55A C60A 1.509(7) . ?
C56A C57A 1.374(7) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.372(7) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.409(7) . ?
C58A H58A 0.9500 . ?
C59A C69A 1.502(6) . ?
C60A C65A 1.398(7) . ?
C60A C61A 1.402(7) . ?
C61A C62A 1.400(7) . ?
C61A C66A 1.523(8) . ?
C62A C63A 1.374(7) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.408(7) . ?
C63A C67A 1.507(7) . ?
C64A C65A 1.405(7) . ?
C64A H64A 0.9500 . ?
C65A C68A 1.506(7) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A C74A 1.391(6) . ?
C69A C70A 1.403(6) . ?
C70A C71A 1.390(6) . ?
C70A C75A 1.517(7) . ?
C71A C72A 1.384(7) . ?
C71A H71A 0.9500 . ?
C72A C73A 1.389(6) . ?
C72A C76A 1.494(7) . ?
C73A C74A 1.411(6) . ?
C73A H73A 0.9500 . ?
C74A C77A 1.504(6) . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
Au3 P5 2.3402(9) . ?
Au3 P4 2.3594(9) . ?
Au3 Cl3 2.3788(9) . ?
Au3 C73B 2.678(13) . ?
Au4 P5 2.2102(8) . ?
Au4 Cl4 2.2749(10) . ?
P4 N4 1.745(3) . ?
P4 N3 1.745(3) . ?
P4 P5 2.6256(12) . ?
P5 N4 1.683(3) . ?
P5 C102 1.779(3) . ?
P6 C102 1.697(4) . ?
P6 N3 1.711(3) . ?
N3 C54B 1.446(9) . ?
N4 C78 1.436(4) . ?
C54B C59B 1.395(7) . ?
C54B C55B 1.409(7) . ?
C55B C56B 1.398(7) . ?
C55B C60B 1.508(7) . ?
C56B C57B 1.373(8) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.376(8) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.401(7) . ?
C58B H58B 0.9500 . ?
C59B C69B 1.497(7) . ?
C60B C65B 1.398(7) . ?
C60B C61B 1.402(8) . ?
C61B C62B 1.407(8) . ?
C61B C66B 1.524(8) . ?
C62B C63B 1.382(8) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.410(8) . ?
C63B C67B 1.507(8) . ?
C64B C65B 1.405(7) . ?
C64B H64B 0.9500 . ?
C65B C68B 1.506(8) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B C74B 1.390(7) . ?
C69B C70B 1.401(7) . ?
C70B C71B 1.391(7) . ?
C70B C75B 1.513(8) . ?
C71B C72B 1.385(7) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.393(7) . ?
C72B C76B 1.496(7) . ?
C73B C74B 1.412(7) . ?
C73B H73B 0.9500 . ?
C74B C77B 1.504(7) . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78 C83 1.405(4) . ?
C78 C79 1.412(4) . ?
C79 C80 1.390(5) . ?
C79 C84 1.501(5) . ?
C80 C81 1.378(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.378(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.397(5) . ?
C82 H82 0.9500 . ?
C83 C93 1.503(5) . ?
C84 C85 1.403(5) . ?
C84 C89 1.415(5) . ?
C85 C86 1.402(5) . ?
C85 C90 1.502(5) . ?
C86 C87 1.387(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.381(6) . ?
C87 C91 1.503(6) . ?
C88 C89 1.392(5) . ?
C88 H88 0.9500 . ?
C89 C92 1.495(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.392(5) . ?
C93 C98 1.410(5) . ?
C94 C95 1.381(5) . ?
C94 C99 1.502(5) . ?
C95 C96 1.368(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.387(7) . ?
C96 C100 1.526(6) . ?
C97 C98 1.392(6) . ?
C97 H97 0.9500 . ?
C98 C101 1.507(6) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.555(5) . ?
C103 C106 1.517(6) . ?
C103 C104 1.533(6) . ?
C103 C105 1.534(5) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C109 1.326(8) 2_565 ?
C107 C108 1.377(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.374(8) . ?
C108 H108 0.9500 . ?
C109 C107 1.326(8) 2_565 ?
C109 H109 0.9500 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 H301 0.9500 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C207 C208 1.3900 . ?
C207 C212 1.3900 . ?
C207 H207 0.9500 . ?
C208 C209 1.3900 . ?
C208 H208 0.9500 . ?
C209 C210 1.3900 . ?
C209 H209 0.9500 . ?
C210 C211 1.3900 . ?
C210 H210 0.9500 . ?
C211 C212 1.3900 . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C307 C308 1.3900 . ?
C307 C312 1.3900 . ?
C307 H307 0.9500 . ?
C308 C309 1.3900 . ?
C308 H308 0.9500 . ?
C309 C310 1.3900 . ?
C309 H309 0.9500 . ?
C310 C311 1.3900 . ?
C310 H310 0.9500 . ?
C311 C312 1.3900 . ?
C311 H311 0.9500 . ?
C312 H312 0.9500 . ?
C213 C214 1.3900 . ?
C213 C218 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 C217 1.3900 . ?
C216 H216 0.9500 . ?
C217 C218 1.3900 . ?
C217 H217 0.9500 . ?
C218 H218 0.9500 . ?
C219 C220 1.3900 . ?
C219 C224 1.3900 . ?
C219 H219 0.9500 . ?
C220 C221 1.3900 . ?
C220 H220 0.9500 . ?
C221 C222 1.3900 . ?
C221 H221 0.9500 . ?
C222 C223 1.3900 . ?
C222 H222 0.9500 . ?
C223 C224 1.3900 . ?
C223 H223 0.9500 . ?
C224 H224 0.9500 . ?
C319 C320 1.3900 . ?
C319 C324 1.3900 . ?
C319 H319 0.9500 . ?
C320 C321 1.3900 . ?
C320 H320 0.9500 . ?
C321 C322 1.3900 . ?
C321 H321 0.9500 . ?
C322 C323 1.3900 . ?
C322 H322 0.9500 . ?
C323 C324 1.3900 . ?
C323 H323 0.9500 . ?
C324 H324 0.9500 . ?
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
P2 Au1 P1 68.12(3) . . ?
P2 Au1 Cl1 110.36(3) . . ?
P1 Au1 Cl1 172.36(4) . . ?
P2 Au1 C9 157.20(8) . . ?
P1 Au1 C9 98.26(8) . . ?
Cl1 Au1 C9 85.49(8) . . ?
P2 Au2 Cl2 178.14(4) . . ?
N2 P1 N1 98.84(13) . . ?
N2 P1 Au1 90.38(9) . . ?
N1 P1 Au1 105.02(9) . . ?
N2 P1 P2 38.97(9) . . ?
N1 P1 P2 90.42(9) . . ?
Au1 P1 P2 55.83(3) . . ?
N2 P2 C49 106.31(14) . . ?
N2 P2 Au2 120.89(10) . . ?
C49 P2 Au2 123.17(11) . . ?
N2 P2 Au1 92.03(10) . . ?
C49 P2 Au1 98.80(11) . . ?
Au2 P2 Au1 108.60(4) . . ?
N2 P2 P1 40.57(9) . . ?
C49 P2 P1 92.38(11) . . ?
Au2 P2 P1 144.15(4) . . ?
Au1 P2 P1 56.06(3) . . ?
C49 P3 N1 107.21(15) . . ?
C1 N1 P3 112.7(2) . . ?
C1 N1 P1 120.1(2) . . ?
P3 N1 P1 126.06(15) . . ?
C25 N2 P2 134.9(2) . . ?
C25 N2 P1 123.6(2) . . ?
P2 N2 P1 100.46(14) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 N1 119.2(3) . . ?
C6 C1 N1 120.0(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 C7 118.3(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C16 115.5(3) . . ?
C1 C6 C16 126.9(3) . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 C2 119.5(3) . . ?
C8 C7 C2 120.9(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 119.7(3) . . ?
C7 C8 C13 121.5(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 Au1 95.1(2) . . ?
C8 C9 Au1 86.2(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
Au1 C9 H9 88.7 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C14 121.1(4) . . ?
C9 C10 C14 120.1(4) . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 119.9(3) . . ?
C7 C12 C15 121.1(3) . . ?
C11 C12 C15 119.0(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.1(3) . . ?
C17 C16 C6 119.3(3) . . ?
C21 C16 C6 120.6(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 C22 119.3(3) . . ?
C16 C17 C22 121.2(3) . . ?
C17 C18 C19 122.2(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 C23 121.0(4) . . ?
C18 C19 C23 121.4(3) . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C24 119.1(3) . . ?
C16 C21 C24 121.9(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.3(3) . . ?
C26 C25 N2 122.4(3) . . ?
C30 C25 N2 118.3(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C31 117.1(3) . . ?
C25 C26 C31 123.9(3) . . ?
C28 C27 C26 121.9(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 122.5(4) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 118.1(3) . . ?
C29 C30 C40 118.1(3) . . ?
C25 C30 C40 123.7(3) . . ?
C36 C31 C32 120.3(3) . . ?
C36 C31 C26 122.0(3) . . ?
C32 C31 C26 117.2(3) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 C37 119.2(3) . . ?
C31 C32 C37 122.3(4) . . ?
C34 C33 C32 122.2(4) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.3(4) . . ?
C33 C34 C38 120.9(4) . . ?
C35 C34 C38 120.8(4) . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C31 C36 C35 119.5(3) . . ?
C31 C36 C39 120.8(3) . . ?
C35 C36 C39 119.7(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.2(3) . . ?
C45 C40 C30 120.6(3) . . ?
C41 C40 C30 119.7(3) . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 C46 119.1(3) . . ?
C40 C41 C46 121.8(3) . . ?
C41 C42 C43 122.7(3) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C42 117.6(3) . . ?
C44 C43 C47 121.3(4) . . ?
C42 C43 C47 121.1(4) . . ?
C43 C44 C45 122.6(4) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C44 C45 C40 118.8(3) . . ?
C44 C45 C48 118.7(3) . . ?
C40 C45 C48 122.4(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P3 116.3(2) . . ?
C50 C49 P2 121.0(2) . . ?
P3 C49 P2 122.09(19) . . ?
C53 C50 C51 108.7(4) . . ?
C53 C50 C52 107.5(4) . . ?
C51 C50 C52 108.8(4) . . ?
C53 C50 C49 112.8(3) . . ?
C51 C50 C49 111.9(3) . . ?
C52 C50 C49 106.9(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H11J 109.5 . . ?
C50 C52 H11K 109.5 . . ?
H11J C52 H11K 109.5 . . ?
C50 C52 H11L 109.5 . . ?
H11J C52 H11L 109.5 . . ?
H11K C52 H11L 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59A C54A C55A 119.0(6) . . ?
C56A C55A C54A 118.6(5) . . ?
C56A C55A C60A 115.4(5) . . ?
C54A C55A C60A 126.0(5) . . ?
C57A C56A C55A 122.2(5) . . ?
C57A C56A H56A 118.9 . . ?
C55A C56A H56A 118.9 . . ?
C58A C57A C56A 119.2(5) . . ?
C58A C57A H57A 120.4 . . ?
C56A C57A H57A 120.4 . . ?
C57A C58A C59A 120.4(5) . . ?
C57A C58A H58A 119.8 . . ?
C59A C58A H58A 119.8 . . ?
C54A C59A C58A 120.2(5) . . ?
C54A C59A C69A 122.7(5) . . ?
C58A C59A C69A 117.1(5) . . ?
C65A C60A C61A 119.8(5) . . ?
C65A C60A C55A 118.2(6) . . ?
C61A C60A C55A 120.1(5) . . ?
C62A C61A C60A 118.9(5) . . ?
C62A C61A C66A 117.9(6) . . ?
C60A C61A C66A 122.6(6) . . ?
C63A C62A C61A 122.6(6) . . ?
C63A C62A H62A 118.7 . . ?
C61A C62A H62A 118.7 . . ?
C62A C63A C64A 117.1(5) . . ?
C62A C63A C67A 123.0(6) . . ?
C64A C63A C67A 119.4(6) . . ?
C65A C64A C63A 121.1(6) . . ?
C65A C64A H64A 119.5 . . ?
C63A C64A H64A 119.5 . . ?
C60A C65A C64A 119.0(5) . . ?
C60A C65A C68A 121.6(6) . . ?
C64A C65A C68A 119.4(6) . . ?
C61A C66A H66A 109.5 . . ?
C61A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C61A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C63A C67A H67A 109.5 . . ?
C63A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C63A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65A C68A H68A 109.5 . . ?
C65A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C65A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C74A C69A C70A 120.6(5) . . ?
C74A C69A C59A 119.6(5) . . ?
C70A C69A C59A 119.8(5) . . ?
C71A C70A C69A 119.3(5) . . ?
C71A C70A C75A 119.8(5) . . ?
C69A C70A C75A 120.8(5) . . ?
C72A C71A C70A 121.6(5) . . ?
C72A C71A H71A 119.2 . . ?
C70A C71A H71A 119.2 . . ?
C71A C72A C73A 118.1(5) . . ?
C71A C72A C76A 120.8(6) . . ?
C73A C72A C76A 121.1(6) . . ?
C72A C73A C74A 122.1(5) . . ?
C72A C73A H73A 118.9 . . ?
C74A C73A H73A 118.9 . . ?
C69A C74A C73A 117.8(5) . . ?
C69A C74A C77A 122.1(6) . . ?
C73A C74A C77A 120.0(6) . . ?
C70A C75A H75A 109.5 . . ?
C70A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C70A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C72A C76A H76A 109.5 . . ?
C72A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C72A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C74A C77A H77A 109.5 . . ?
C74A C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C74A C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
P5 Au3 P4 67.93(3) . . ?
P5 Au3 Cl3 110.47(3) . . ?
P4 Au3 Cl3 177.83(3) . . ?
P5 Au3 C73B 161.40(17) . . ?
P4 Au3 C73B 97.51(19) . . ?
Cl3 Au3 C73B 84.35(18) . . ?
P5 Au4 Cl4 178.27(4) . . ?
N4 P4 N3 99.39(13) . . ?
N4 P4 Au3 91.07(9) . . ?
N3 P4 Au3 102.44(10) . . ?
N4 P4 P5 39.14(9) . . ?
N3 P4 P5 90.56(10) . . ?
Au3 P4 P5 55.69(3) . . ?
N4 P5 C102 105.66(15) . . ?
N4 P5 Au4 120.86(10) . . ?
C102 P5 Au4 123.21(12) . . ?
N4 P5 Au3 93.34(9) . . ?
C102 P5 Au3 99.22(11) . . ?
Au4 P5 Au3 108.04(4) . . ?
N4 P5 P4 40.88(9) . . ?
C102 P5 P4 93.39(12) . . ?
Au4 P5 P4 143.13(4) . . ?
Au3 P5 P4 56.38(3) . . ?
C102 P6 N3 107.80(15) . . ?
C54B N3 P6 110.6(6) . . ?
C54B N3 P4 122.8(6) . . ?
P6 N3 P4 125.71(16) . . ?
C78 N4 P5 133.7(2) . . ?
C78 N4 P4 124.8(2) . . ?
P5 N4 P4 99.98(14) . . ?
C59B C54B C55B 119.4(6) . . ?
C59B C54B N3 117.8(6) . . ?
C55B C54B N3 121.6(6) . . ?
C56B C55B C54B 117.5(6) . . ?
C56B C55B C60B 115.3(6) . . ?
C54B C55B C60B 126.6(7) . . ?
C57B C56B C55B 123.0(6) . . ?
C57B C56B H56B 118.5 . . ?
C55B C56B H56B 118.5 . . ?
C56B C57B C58B 119.4(7) . . ?
C56B C57B H57B 120.3 . . ?
C58B C57B H57B 120.3 . . ?
C57B C58B C59B 119.5(6) . . ?
C57B C58B H58B 120.2 . . ?
C59B C58B H58B 120.2 . . ?
C54B C59B C58B 121.1(6) . . ?
C54B C59B C69B 120.2(6) . . ?
C58B C59B C69B 118.7(6) . . ?
C65B C60B C61B 120.1(6) . . ?
C65B C60B C55B 118.7(7) . . ?
C61B C60B C55B 121.1(6) . . ?
C60B C61B C62B 119.4(6) . . ?
C60B C61B C66B 121.2(7) . . ?
C62B C61B C66B 119.2(7) . . ?
C63B C62B C61B 121.0(7) . . ?
C63B C62B H62B 119.5 . . ?
C61B C62B H62B 119.5 . . ?
C62B C63B C64B 117.3(7) . . ?
C62B C63B C67B 121.5(8) . . ?
C64B C63B C67B 119.4(7) . . ?
C65B C64B C63B 120.7(7) . . ?
C65B C64B H64B 119.7 . . ?
C63B C64B H64B 119.7 . . ?
C60B C65B C64B 118.8(6) . . ?
C60B C65B C68B 121.1(7) . . ?
C64B C65B C68B 120.1(7) . . ?
C61B C66B H66D 109.5 . . ?
C61B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C61B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C63B C67B H67D 109.5 . . ?
C63B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C63B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65B C68B H68D 109.5 . . ?
C65B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C65B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C74B C69B C70B 121.9(6) . . ?
C74B C69B C59B 120.2(7) . . ?
C70B C69B C59B 117.9(6) . . ?
C71B C70B C69B 118.3(6) . . ?
C71B C70B C75B 119.9(7) . . ?
C69B C70B C75B 121.7(6) . . ?
C72B C71B C70B 121.7(6) . . ?
C72B C71B H71B 119.2 . . ?
C70B C71B H71B 119.2 . . ?
C71B C72B C73B 118.7(6) . . ?
C71B C72B C76B 121.5(7) . . ?
C73B C72B C76B 119.8(7) . . ?
C72B C73B C74B 121.6(7) . . ?
C72B C73B Au3 98.6(8) . . ?
C74B C73B Au3 79.6(8) . . ?
C72B C73B H73B 119.2 . . ?
C74B C73B H73B 119.2 . . ?
Au3 C73B H73B 91.9 . . ?
C69B C74B C73B 117.5(6) . . ?
C69B C74B C77B 122.0(7) . . ?
C73B C74B C77B 120.2(7) . . ?
C70B C75B H75D 109.5 . . ?
C70B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C70B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C72B C76B H76D 109.5 . . ?
C72B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C72B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C74B C77B H77D 109.5 . . ?
C74B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C74B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C83 C78 C79 119.7(3) . . ?
C83 C78 N4 122.2(3) . . ?
C79 C78 N4 118.0(3) . . ?
C80 C79 C78 118.5(3) . . ?
C80 C79 C84 115.9(3) . . ?
C78 C79 C84 125.2(3) . . ?
C81 C80 C79 122.2(3) . . ?
C81 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
C82 C81 C80 118.3(3) . . ?
C82 C81 H81 120.8 . . ?
C80 C81 H81 120.8 . . ?
C81 C82 C83 122.2(3) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
C82 C83 C78 118.4(3) . . ?
C82 C83 C93 115.0(3) . . ?
C78 C83 C93 126.5(3) . . ?
C85 C84 C89 119.8(3) . . ?
C85 C84 C79 119.1(3) . . ?
C89 C84 C79 120.2(3) . . ?
C86 C85 C84 119.1(3) . . ?
C86 C85 C90 118.5(3) . . ?
C84 C85 C90 122.3(3) . . ?
C87 C86 C85 121.4(4) . . ?
C87 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
C88 C87 C86 118.6(4) . . ?
C88 C87 C91 120.8(4) . . ?
C86 C87 C91 120.6(4) . . ?
C87 C88 C89 122.3(4) . . ?
C87 C88 H88 118.8 . . ?
C89 C88 H88 118.8 . . ?
C88 C89 C84 118.6(4) . . ?
C88 C89 C92 119.5(4) . . ?
C84 C89 C92 121.8(3) . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C98 119.8(3) . . ?
C94 C93 C83 121.7(3) . . ?
C98 C93 C83 117.6(3) . . ?
C95 C94 C93 119.5(4) . . ?
C95 C94 C99 120.1(3) . . ?
C93 C94 C99 120.2(3) . . ?
C96 C95 C94 122.1(4) . . ?
C96 C95 H95 119.0 . . ?
C94 C95 H95 119.0 . . ?
C95 C96 C97 118.4(4) . . ?
C95 C96 C100 121.4(5) . . ?
C97 C96 C100 120.3(5) . . ?
C96 C97 C98 122.0(4) . . ?
C96 C97 H97 119.0 . . ?
C98 C97 H97 119.0 . . ?
C97 C98 C93 118.2(4) . . ?
C97 C98 C101 119.7(4) . . ?
C93 C98 C101 122.0(4) . . ?
C94 C99 H99A 109.5 . . ?
C94 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C94 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 H10A 109.5 . . ?
C96 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C96 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 P6 117.2(2) . . ?
C103 C102 P5 120.8(2) . . ?
P6 C102 P5 121.5(2) . . ?
C106 C103 C104 109.7(4) . . ?
C106 C103 C105 107.4(3) . . ?
C104 C103 C105 108.8(3) . . ?
C106 C103 C102 112.8(3) . . ?
C104 C103 C102 107.5(3) . . ?
C105 C103 C102 110.6(3) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C103 C106 H10M 109.5 . . ?
C103 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C103 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C109 C107 C108 120.8(5) 2_565 . ?
C109 C107 H107 119.6 2_565 . ?
C108 C107 H107 119.6 . . ?
C109 C108 C107 119.5(5) . . ?
C109 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
C107 C109 C108 119.8(6) 2_565 . ?
C107 C109 H109 120.1 2_565 . ?
C108 C109 H109 120.1 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 H201 120.0 . . ?
C206 C201 H201 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 H301 120.0 . . ?
C306 C301 H301 120.0 . . ?
C301 C302 C303 120.0 . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C306 C305 C304 120.0 . . ?
C306 C305 H305 120.0 . . ?
C304 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C208 C207 C212 120.0 . . ?
C208 C207 H207 120.0 . . ?
C212 C207 H207 120.0 . . ?
C209 C208 C207 120.0 . . ?
C209 C208 H208 120.0 . . ?
C207 C208 H208 120.0 . . ?
C210 C209 C208 120.0 . . ?
C210 C209 H209 120.0 . . ?
C208 C209 H209 120.0 . . ?
C209 C210 C211 120.0 . . ?
C209 C210 H210 120.0 . . ?
C211 C210 H210 120.0 . . ?
C210 C211 C212 120.0 . . ?
C210 C211 H211 120.0 . . ?
C212 C211 H211 120.0 . . ?
C211 C212 C207 120.0 . . ?
C211 C212 H212 120.0 . . ?
C207 C212 H212 120.0 . . ?
C308 C307 C312 120.0 . . ?
C308 C307 H307 120.0 . . ?
C312 C307 H307 120.0 . . ?
C307 C308 C309 120.0 . . ?
C307 C308 H308 120.0 . . ?
C309 C308 H308 120.0 . . ?
C310 C309 C308 120.0 . . ?
C310 C309 H309 120.0 . . ?
C308 C309 H309 120.0 . . ?
C311 C310 C309 120.0 . . ?
C311 C310 H310 120.0 . . ?
C309 C310 H310 120.0 . . ?
C310 C311 C312 120.0 . . ?
C310 C311 H311 120.0 . . ?
C312 C311 H311 120.0 . . ?
C311 C312 C307 120.0 . . ?
C311 C312 H312 120.0 . . ?
C307 C312 H312 120.0 . . ?
C214 C213 C218 120.0 . . ?
C214 C213 H213 120.0 . . ?
C218 C213 H213 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C217 C216 C215 120.0 . . ?
C217 C216 H216 120.0 . . ?
C215 C216 H216 120.0 . . ?
C216 C217 C218 120.0 . . ?
C216 C217 H217 120.0 . . ?
C218 C217 H217 120.0 . . ?
C217 C218 C213 120.0 . . ?
C217 C218 H218 120.0 . . ?
C213 C218 H218 120.0 . . ?
C220 C219 C224 120.0 . . ?
C220 C219 H219 120.0 . . ?
C224 C219 H219 120.0 . . ?
C221 C220 C219 120.0 . . ?
C221 C220 H220 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C221 C222 120.0 . . ?
C220 C221 H221 120.0 . . ?
C222 C221 H221 120.0 . . ?
C221 C222 C223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.0 . . ?
C222 C223 C224 120.0 . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C223 C224 C219 120.0 . . ?
C223 C224 H224 120.0 . . ?
C219 C224 H224 120.0 . . ?
C320 C319 C324 120.0 . . ?
C320 C319 H319 120.0 . . ?
C324 C319 H319 120.0 . . ?
C319 C320 C321 120.0 . . ?
C319 C320 H320 120.0 . . ?
C321 C320 H320 120.0 . . ?
C322 C321 C320 120.0 . . ?
C322 C321 H321 120.0 . . ?
C320 C321 H321 120.0 . . ?
C321 C322 C323 120.0 . . ?
C321 C322 H322 120.0 . . ?
C323 C322 H322 120.0 . . ?
C324 C323 C322 120.0 . . ?
C324 C323 H323 120.0 . . ?
C322 C323 H323 120.0 . . ?
C323 C324 C319 120.0 . . ?
C323 C324 H324 120.0 . . ?
C319 C324 H324 120.0 . . ?
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
C49 P3 N1 C1 -163.7(2) . . . . ?
C49 P3 N1 P1 4.2(2) . . . . ?
N2 P1 N1 C1 -151.4(2) . . . . ?
Au1 P1 N1 C1 115.9(2) . . . . ?
P2 P1 N1 C1 170.4(2) . . . . ?
N2 P1 N1 P3 41.5(2) . . . . ?
Au1 P1 N1 P3 -51.24(19) . . . . ?
P2 P1 N1 P3 3.33(18) . . . . ?
C49 P2 N2 C25 -118.2(3) . . . . ?
Au2 P2 N2 C25 28.9(4) . . . . ?
Au1 P2 N2 C25 142.0(3) . . . . ?
P1 P2 N2 C25 167.8(4) . . . . ?
C49 P2 N2 P1 74.01(17) . . . . ?
Au2 P2 N2 P1 -138.91(9) . . . . ?
Au1 P2 N2 P1 -25.76(12) . . . . ?
N1 P1 N2 C25 110.8(3) . . . . ?
Au1 P1 N2 C25 -144.0(2) . . . . ?
P2 P1 N2 C25 -169.6(3) . . . . ?
N1 P1 N2 P2 -79.60(15) . . . . ?
Au1 P1 N2 P2 25.67(12) . . . . ?
P3 N1 C1 C2 120.3(3) . . . . ?
P1 N1 C1 C2 -48.4(4) . . . . ?
P3 N1 C1 C6 -57.7(3) . . . . ?
P1 N1 C1 C6 133.5(3) . . . . ?
C6 C1 C2 C3 2.0(5) . . . . ?
N1 C1 C2 C3 -176.0(3) . . . . ?
C6 C1 C2 C7 -173.8(3) . . . . ?
N1 C1 C2 C7 8.2(5) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C7 C2 C3 C4 175.5(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C16 -175.8(3) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
N1 C1 C6 C5 175.7(3) . . . . ?
C2 C1 C6 C16 174.1(3) . . . . ?
N1 C1 C6 C16 -7.9(5) . . . . ?
C1 C2 C7 C12 100.9(4) . . . . ?
C3 C2 C7 C12 -74.9(4) . . . . ?
C1 C2 C7 C8 -78.7(4) . . . . ?
C3 C2 C7 C8 105.5(4) . . . . ?
C12 C7 C8 C9 -7.6(5) . . . . ?
C2 C7 C8 C9 172.0(3) . . . . ?
C12 C7 C8 C13 172.5(3) . . . . ?
C2 C7 C8 C13 -7.9(5) . . . . ?
C7 C8 C9 C10 3.2(5) . . . . ?
C13 C8 C9 C10 -176.9(3) . . . . ?
C7 C8 C9 Au1 -90.5(3) . . . . ?
C13 C8 C9 Au1 89.4(3) . . . . ?
C8 C9 C10 C11 2.8(5) . . . . ?
Au1 C9 C10 C11 91.4(3) . . . . ?
C8 C9 C10 C14 -179.6(3) . . . . ?
Au1 C9 C10 C14 -91.0(3) . . . . ?
C9 C10 C11 C12 -4.5(5) . . . . ?
C14 C10 C11 C12 177.9(3) . . . . ?
C8 C7 C12 C11 6.1(5) . . . . ?
C2 C7 C12 C11 -173.5(3) . . . . ?
C8 C7 C12 C15 -175.0(3) . . . . ?
C2 C7 C12 C15 5.4(5) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
C10 C11 C12 C15 -178.9(3) . . . . ?
C5 C6 C16 C17 99.2(4) . . . . ?
C1 C6 C16 C17 -77.3(4) . . . . ?
C5 C6 C16 C21 -69.4(4) . . . . ?
C1 C6 C16 C21 114.1(4) . . . . ?
C21 C16 C17 C18 3.2(5) . . . . ?
C6 C16 C17 C18 -165.6(3) . . . . ?
C21 C16 C17 C22 -175.7(3) . . . . ?
C6 C16 C17 C22 15.5(5) . . . . ?
C16 C17 C18 C19 -2.5(5) . . . . ?
C22 C17 C18 C19 176.5(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C17 C18 C19 C23 -179.2(3) . . . . ?
C18 C19 C20 C21 1.7(5) . . . . ?
C23 C19 C20 C21 -179.0(3) . . . . ?
C19 C20 C21 C16 -1.0(5) . . . . ?
C19 C20 C21 C24 178.3(3) . . . . ?
C17 C16 C21 C20 -1.5(5) . . . . ?
C6 C16 C21 C20 167.1(3) . . . . ?
C17 C16 C21 C24 179.3(3) . . . . ?
C6 C16 C21 C24 -12.1(5) . . . . ?
P2 N2 C25 C26 50.5(5) . . . . ?
P1 N2 C25 C26 -144.0(3) . . . . ?
P2 N2 C25 C30 -129.9(3) . . . . ?
P1 N2 C25 C30 35.7(4) . . . . ?
C30 C25 C26 C27 -10.9(5) . . . . ?
N2 C25 C26 C27 168.8(3) . . . . ?
C30 C25 C26 C31 161.0(3) . . . . ?
N2 C25 C26 C31 -19.4(5) . . . . ?
C25 C26 C27 C28 3.4(6) . . . . ?
C31 C26 C27 C28 -169.0(4) . . . . ?
C26 C27 C28 C29 5.2(6) . . . . ?
C27 C28 C29 C30 -6.4(6) . . . . ?
C28 C29 C30 C25 -1.0(6) . . . . ?
C28 C29 C30 C40 175.0(4) . . . . ?
C26 C25 C30 C29 9.7(5) . . . . ?
N2 C25 C30 C29 -169.9(3) . . . . ?
C26 C25 C30 C40 -166.1(3) . . . . ?
N2 C25 C30 C40 14.2(5) . . . . ?
C27 C26 C31 C36 -92.0(4) . . . . ?
C25 C26 C31 C36 96.0(4) . . . . ?
C27 C26 C31 C32 79.8(4) . . . . ?
C25 C26 C31 C32 -92.1(4) . . . . ?
C36 C31 C32 C33 -5.0(5) . . . . ?
C26 C31 C32 C33 -177.0(3) . . . . ?
C36 C31 C32 C37 171.2(3) . . . . ?
C26 C31 C32 C37 -0.8(5) . . . . ?
C31 C32 C33 C34 3.9(6) . . . . ?
C37 C32 C33 C34 -172.5(4) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C32 C33 C34 C38 179.8(4) . . . . ?
C33 C34 C35 C36 -2.8(6) . . . . ?
C38 C34 C35 C36 177.3(4) . . . . ?
C32 C31 C36 C35 2.3(5) . . . . ?
C26 C31 C36 C35 173.9(3) . . . . ?
C32 C31 C36 C39 -174.7(3) . . . . ?
C26 C31 C36 C39 -3.1(5) . . . . ?
C34 C35 C36 C31 1.7(6) . . . . ?
C34 C35 C36 C39 178.8(4) . . . . ?
C29 C30 C40 C45 -110.8(4) . . . . ?
C25 C30 C40 C45 65.1(4) . . . . ?
C29 C30 C40 C41 61.4(4) . . . . ?
C25 C30 C40 C41 -122.8(4) . . . . ?
C45 C40 C41 C42 -0.9(5) . . . . ?
C30 C40 C41 C42 -173.2(3) . . . . ?
C45 C40 C41 C46 179.1(3) . . . . ?
C30 C40 C41 C46 6.8(5) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C46 C41 C42 C43 179.6(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C41 C42 C43 C47 178.6(4) . . . . ?
C42 C43 C44 C45 1.5(5) . . . . ?
C47 C43 C44 C45 -177.0(4) . . . . ?
C43 C44 C45 C40 -2.8(5) . . . . ?
C43 C44 C45 C48 173.8(3) . . . . ?
C41 C40 C45 C44 2.5(5) . . . . ?
C30 C40 C45 C44 174.6(3) . . . . ?
C41 C40 C45 C48 -174.0(3) . . . . ?
C30 C40 C45 C48 -1.8(5) . . . . ?
N1 P3 C49 C50 156.9(2) . . . . ?
N1 P3 C49 P2 -14.2(2) . . . . ?
N2 P2 C49 C50 164.7(3) . . . . ?
Au2 P2 C49 C50 18.5(3) . . . . ?
Au1 P2 C49 C50 -100.6(3) . . . . ?
P1 P2 C49 C50 -156.6(3) . . . . ?
N2 P2 C49 P3 -24.6(2) . . . . ?
Au2 P2 C49 P3 -170.74(13) . . . . ?
Au1 P2 C49 P3 70.1(2) . . . . ?
P1 P2 C49 P3 14.1(2) . . . . ?
P3 C49 C50 C53 128.2(3) . . . . ?
P2 C49 C50 C53 -60.6(4) . . . . ?
P3 C49 C50 C51 5.2(4) . . . . ?
P2 C49 C50 C51 176.4(3) . . . . ?
P3 C49 C50 C52 -113.8(3) . . . . ?
P2 C49 C50 C52 57.4(4) . . . . ?
C59A C54A C55A C56A 5.5(16) . . . . ?
C59A C54A C55A C60A -173.6(9) . . . . ?
C54A C55A C56A C57A -1.8(13) . . . . ?
C60A C55A C56A C57A 177.5(7) . . . . ?
C55A C56A C57A C58A -3.2(12) . . . . ?
C56A C57A C58A C59A 4.4(11) . . . . ?
C55A C54A C59A C58A -4.5(16) . . . . ?
C55A C54A C59A C69A 173.1(9) . . . . ?
C57A C58A C59A C54A -0.5(14) . . . . ?
C57A C58A C59A C69A -178.2(7) . . . . ?
C56A C55A C60A C65A -96.7(10) . . . . ?
C54A C55A C60A C65A 82.5(13) . . . . ?
C56A C55A C60A C61A 67.8(11) . . . . ?
C54A C55A C60A C61A -113.0(11) . . . . ?
C65A C60A C61A C62A -5.3(13) . . . . ?
C55A C60A C61A C62A -169.5(7) . . . . ?
C65A C60A C61A C66A -177.0(11) . . . . ?
C55A C60A C61A C66A 18.8(14) . . . . ?
C60A C61A C62A C63A 1.5(13) . . . . ?
C66A C61A C62A C63A 173.5(10) . . . . ?
C61A C62A C63A C64A 8.3(12) . . . . ?
C61A C62A C63A C67A -179.4(9) . . . . ?
C62A C63A C64A C65A -14.6(14) . . . . ?
C67A C63A C64A C65A 172.8(10) . . . . ?
C61A C60A C65A C64A -0.8(15) . . . . ?
C55A C60A C65A C64A 163.7(9) . . . . ?
C61A C60A C65A C68A 177.5(10) . . . . ?
C55A C60A C65A C68A -18.1(15) . . . . ?
C63A C64A C65A C60A 11.0(16) . . . . ?
C63A C64A C65A C68A -167.3(10) . . . . ?
C54A C59A C69A C74A 74.6(13) . . . . ?
C58A C59A C69A C74A -107.7(10) . . . . ?
C54A C59A C69A C70A -103.5(12) . . . . ?
C58A C59A C69A C70A 74.2(10) . . . . ?
C74A C69A C70A C71A -4.2(13) . . . . ?
C59A C69A C70A C71A 173.9(7) . . . . ?
C74A C69A C70A C75A -179.5(9) . . . . ?
C59A C69A C70A C75A -1.5(12) . . . . ?
C69A C70A C71A C72A -1.5(13) . . . . ?
C75A C70A C71A C72A 173.9(9) . . . . ?
C70A C71A C72A C73A 3.0(14) . . . . ?
C70A C71A C72A C76A -177.1(9) . . . . ?
C71A C72A C73A C74A 1.2(15) . . . . ?
C76A C72A C73A C74A -178.8(10) . . . . ?
C70A C69A C74A C73A 8.0(14) . . . . ?
C59A C69A C74A C73A -170.1(8) . . . . ?
C70A C69A C74A C77A -176.5(9) . . . . ?
C59A C69A C74A C77A 5.4(14) . . . . ?
C72A C73A C74A C69A -6.6(15) . . . . ?
C72A C73A C74A C77A 177.8(10) . . . . ?
C102 P6 N3 C54B 164.2(5) . . . . ?
C102 P6 N3 P4 -5.2(3) . . . . ?
N4 P4 N3 C54B 152.7(7) . . . . ?
Au3 P4 N3 C54B -114.1(7) . . . . ?
P5 P4 N3 C54B -169.0(7) . . . . ?
N4 P4 N3 P6 -39.0(2) . . . . ?
Au3 P4 N3 P6 54.2(2) . . . . ?
P5 P4 N3 P6 -0.73(19) . . . . ?
C102 P5 N4 C78 117.5(3) . . . . ?
Au4 P5 N4 C78 -28.6(3) . . . . ?
Au3 P5 N4 C78 -141.9(3) . . . . ?
P4 P5 N4 C78 -165.8(4) . . . . ?
C102 P5 N4 P4 -76.70(17) . . . . ?
Au4 P5 N4 P4 137.19(9) . . . . ?
Au3 P5 N4 P4 23.85(12) . . . . ?
N3 P4 N4 C78 -113.3(3) . . . . ?
Au3 P4 N4 C78 143.9(2) . . . . ?
P5 P4 N4 C78 167.5(3) . . . . ?
N3 P4 N4 P5 79.19(15) . . . . ?
Au3 P4 N4 P5 -23.60(12) . . . . ?
P6 N3 C54B C59B -119.8(12) . . . . ?
P4 N3 C54B C59B 50.0(17) . . . . ?
P6 N3 C54B C55B 47.4(16) . . . . ?
P4 N3 C54B C55B -142.8(11) . . . . ?
C59B C54B C55B C56B 2(2) . . . . ?
N3 C54B C55B C56B -165.2(11) . . . . ?
C59B C54B C55B C60B -169.5(12) . . . . ?
N3 C54B C55B C60B 23(2) . . . . ?
C54B C55B C56B C57B -1.4(17) . . . . ?
C60B C55B C56B C57B 170.9(9) . . . . ?
C55B C56B C57B C58B 0.3(15) . . . . ?
C56B C57B C58B C59B 0.6(15) . . . . ?
C55B C54B C59B C58B -1(2) . . . . ?
N3 C54B C59B C58B 166.4(11) . . . . ?
C55B C54B C59B C69B 178.6(12) . . . . ?
N3 C54B C59B C69B -14(2) . . . . ?
C57B C58B C59B C54B -0.2(18) . . . . ?
C57B C58B C59B C69B -179.9(9) . . . . ?
C56B C55B C60B C65B -108.4(13) . . . . ?
C54B C55B C60B C65B 63.1(18) . . . . ?
C56B C55B C60B C61B 67.6(14) . . . . ?
C54B C55B C60B C61B -120.8(15) . . . . ?
C65B C60B C61B C62B 3.8(18) . . . . ?
C55B C60B C61B C62B -172.1(9) . . . . ?
C65B C60B C61B C66B 177.4(14) . . . . ?
C55B C60B C61B C66B 1.4(18) . . . . ?
C60B C61B C62B C63B 5.3(16) . . . . ?
C66B C61B C62B C63B -168.4(13) . . . . ?
C61B C62B C63B C64B -16.9(16) . . . . ?
C61B C62B C63B C67B 178.9(12) . . . . ?
C62B C63B C64B C65B 20.0(18) . . . . ?
C67B C63B C64B C65B -175.4(14) . . . . ?
C61B C60B C65B C64B -1(2) . . . . ?
C55B C60B C65B C64B 175.3(11) . . . . ?
C61B C60B C65B C68B 178.5(13) . . . . ?
C55B C60B C65B C68B -5.4(19) . . . . ?
C63B C64B C65B C60B -11(2) . . . . ?
C63B C64B C65B C68B 169.4(13) . . . . ?
C54B C59B C69B C74B 86.6(16) . . . . ?
C58B C59B C69B C74B -93.6(14) . . . . ?
C54B C59B C69B C70B -95.5(15) . . . . ?
C58B C59B C69B C70B 84.2(13) . . . . ?
C74B C69B C70B C71B -6.5(17) . . . . ?
C59B C69B C70B C71B 175.7(9) . . . . ?
C74B C69B C70B C75B 169.5(12) . . . . ?
C59B C69B C70B C75B -8.3(15) . . . . ?
C69B C70B C71B C72B 3.9(17) . . . . ?
C75B C70B C71B C72B -172.2(11) . . . . ?
C70B C71B C72B C73B 1.5(18) . . . . ?
C70B C71B C72B C76B 179.3(13) . . . . ?
C71B C72B C73B C74B -4.6(19) . . . . ?
C76B C72B C73B C74B 177.7(13) . . . . ?
C71B C72B C73B Au3 -87.6(11) . . . . ?
C76B C72B C73B Au3 94.6(12) . . . . ?
C70B C69B C74B C73B 3.6(18) . . . . ?
C59B C69B C74B C73B -178.6(10) . . . . ?
C70B C69B C74B C77B -169.8(12) . . . . ?
C59B C69B C74B C77B 7.9(18) . . . . ?
C72B C73B C74B C69B 2.0(19) . . . . ?
Au3 C73B C74B C69B 95.7(11) . . . . ?
C72B C73B C74B C77B 175.6(13) . . . . ?
Au3 C73B C74B C77B -90.7(12) . . . . ?
P5 N4 C78 C83 -50.6(4) . . . . ?
P4 N4 C78 C83 146.5(3) . . . . ?
P5 N4 C78 C79 128.1(3) . . . . ?
P4 N4 C78 C79 -34.8(4) . . . . ?
C83 C78 C79 C80 -8.3(5) . . . . ?
N4 C78 C79 C80 173.0(3) . . . . ?
C83 C78 C79 C84 164.1(3) . . . . ?
N4 C78 C79 C84 -14.6(5) . . . . ?
C78 C79 C80 C81 2.3(6) . . . . ?
C84 C79 C80 C81 -170.8(4) . . . . ?
C79 C80 C81 C82 3.7(6) . . . . ?
C80 C81 C82 C83 -3.9(6) . . . . ?
C81 C82 C83 C78 -2.0(6) . . . . ?
C81 C82 C83 C93 174.3(4) . . . . ?
C79 C78 C83 C82 8.1(5) . . . . ?
N4 C78 C83 C82 -173.2(3) . . . . ?
C79 C78 C83 C93 -167.7(3) . . . . ?
N4 C78 C83 C93 11.0(5) . . . . ?
C80 C79 C84 C85 104.5(4) . . . . ?
C78 C79 C84 C85 -68.1(4) . . . . ?
C80 C79 C84 C89 -64.4(4) . . . . ?
C78 C79 C84 C89 123.0(4) . . . . ?
C89 C84 C85 C86 -3.4(5) . . . . ?
C79 C84 C85 C86 -172.3(3) . . . . ?
C89 C84 C85 C90 174.0(3) . . . . ?
C79 C84 C85 C90 5.1(5) . . . . ?
C84 C85 C86 C87 3.8(5) . . . . ?
C90 C85 C86 C87 -173.7(3) . . . . ?
C85 C86 C87 C88 -2.6(6) . . . . ?
C85 C86 C87 C91 177.3(4) . . . . ?
C86 C87 C88 C89 1.0(6) . . . . ?
C91 C87 C88 C89 -178.9(4) . . . . ?
C87 C88 C89 C84 -0.7(6) . . . . ?
C87 C88 C89 C92 179.6(4) . . . . ?
C85 C84 C89 C88 1.9(5) . . . . ?
C79 C84 C89 C88 170.6(3) . . . . ?
C85 C84 C89 C92 -178.4(3) . . . . ?
C79 C84 C89 C92 -9.6(5) . . . . ?
C82 C83 C93 C94 96.3(4) . . . . ?
C78 C83 C93 C94 -87.8(4) . . . . ?
C82 C83 C93 C98 -73.3(4) . . . . ?
C78 C83 C93 C98 102.6(4) . . . . ?
C98 C93 C94 C95 -1.1(5) . . . . ?
C83 C93 C94 C95 -170.5(3) . . . . ?
C98 C93 C94 C99 174.0(3) . . . . ?
C83 C93 C94 C99 4.5(5) . . . . ?
C93 C94 C95 C96 0.1(6) . . . . ?
C99 C94 C95 C96 -174.9(4) . . . . ?
C94 C95 C96 C97 0.2(7) . . . . ?
C94 C95 C96 C100 -178.9(5) . . . . ?
C95 C96 C97 C98 0.5(7) . . . . ?
C100 C96 C97 C98 179.6(5) . . . . ?
C96 C97 C98 C93 -1.4(6) . . . . ?
C96 C97 C98 C101 175.5(4) . . . . ?
C94 C93 C98 C97 1.7(5) . . . . ?
C83 C93 C98 C97 171.6(3) . . . . ?
C94 C93 C98 C101 -175.1(4) . . . . ?
C83 C93 C98 C101 -5.3(5) . . . . ?
N3 P6 C102 C103 -160.0(2) . . . . ?
N3 P6 C102 P5 11.6(3) . . . . ?
N4 P5 C102 C103 -159.6(3) . . . . ?
Au4 P5 C102 C103 -14.5(3) . . . . ?
Au3 P5 C102 C103 104.2(3) . . . . ?
P4 P5 C102 C103 160.7(3) . . . . ?
N4 P5 C102 P6 29.1(2) . . . . ?
Au4 P5 C102 P6 174.17(13) . . . . ?
Au3 P5 C102 P6 -67.1(2) . . . . ?
P4 P5 C102 P6 -10.6(2) . . . . ?
P6 C102 C103 C106 -136.4(3) . . . . ?
P5 C102 C103 C106 51.9(4) . . . . ?
P6 C102 C103 C104 102.5(3) . . . . ?
P5 C102 C103 C104 -69.1(4) . . . . ?
P6 C102 C103 C105 -16.1(4) . . . . ?
P5 C102 C103 C105 172.2(3) . . . . ?
C109 C107 C108 C109 -0.1(10) 2_565 . . . ?
C107 C108 C109 C107 0.1(10) . . . 2_565 ?
C206 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C212 C207 C208 C209 0.0 . . . . ?
C207 C208 C209 C210 0.0 . . . . ?
C208 C209 C210 C211 0.0 . . . . ?
C209 C210 C211 C212 0.0 . . . . ?
C210 C211 C212 C207 0.0 . . . . ?
C208 C207 C212 C211 0.0 . . . . ?
C312 C307 C308 C309 0.0 . . . . ?
C307 C308 C309 C310 0.0 . . . . ?
C308 C309 C310 C311 0.0 . . . . ?
C309 C310 C311 C312 0.0 . . . . ?
C310 C311 C312 C307 0.0 . . . . ?
C308 C307 C312 C311 0.0 . . . . ?
C218 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C217 0.0 . . . . ?
C215 C216 C217 C218 0.0 . . . . ?
C216 C217 C218 C213 0.0 . . . . ?
C214 C213 C218 C217 0.0 . . . . ?
C224 C219 C220 C221 0.0 . . . . ?
C219 C220 C221 C222 0.0 . . . . ?
C220 C221 C222 C223 0.0 . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C219 0.0 . . . . ?
C220 C219 C224 C223 0.0 . . . . ?
C324 C319 C320 C321 0.0 . . . . ?
C319 C320 C321 C322 0.0 . . . . ?
C320 C321 C322 C323 0.0 . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C319 0.0 . . . . ?
C320 C319 C324 C323 0.0 . . . . ?
_refine_diff_density_max 2.110
_refine_diff_density_min -2.562
_refine_diff_density_rms 0.164
_shelxl_version_number 2013-4
_shelx_res_file
;
TITL a3 in P-1
CELL 0.71073 12.4677 21.4096 22.9115 75.619 89.277 82.235
ZERR 4.00 0.0004 0.0008 0.0008 0.002 0.002 0.002
LATT 1
SFAC C N P CL Au H
UNIT 254 8 12 8 8 278
LIST 4
TEMP -99.960
SIZE 0.060 0.170 0.670
DAMP 100
OMIT -3 68
OMIT 0 1 0
OMIT 0 0 1
OMIT 0 1 1
OMIT 0 7 3
OMIT -1 3 2
OMIT 0 -5 3
OMIT 0 -1 1
OMIT 3 4 2
OMIT -2 1 3
OMIT 0 5 2
OMIT 3 3 0
OMIT 3 7 10
OMIT 0 -6 7
OMIT -1 9 2
OMIT 0 7 2
OMIT 0 -1 19
OMIT -5 1 2
OMIT -2 5 2
OMIT 0 -3 4
OMIT 1 -2 2
L.S. 8
EQIV $1 2-x, -y, -z
EQIV $2 1-x, -y, 1-z
FREE C213 C213_$2
FREE C213 C214_$2
FREE C213 C215_$2
FREE C213 C216_$2
FREE C213 C217_$2
FREE C213 C218_$2
FREE C214 C213_$2
FREE C214 C214_$2
FREE C214 C215_$2
FREE C214 C216_$2
FREE C214 C217_$2
FREE C214 C218_$2
FREE C215 C213_$2
FREE C215 C214_$2
FREE C215 C215_$2
FREE C215 C216_$2
FREE C215 C217_$2
FREE C215 C218_$2
FREE C216 C213_$2
FREE C216 C214_$2
FREE C216 C215_$2
FREE C216 C216_$2
FREE C216 C217_$2
FREE C216 C218_$2
FREE C217 C213_$2
FREE C217 C214_$2
FREE C217 C215_$2
FREE C217 C216_$2
FREE C217 C217_$2
FREE C217 C218_$2
FREE C218 C213_$2
FREE C218 C214_$2
FREE C218 C215_$2
FREE C218 C216_$2
FREE C218 C217_$2
FREE C218 C218_$2
FREE C219 C219_$1
FREE C219 C220_$1
FREE C219 C221_$1
FREE C219 C222_$1
FREE C219 C223_$1
FREE C219 C224_$1
FREE C220 C219_$1
FREE C220 C220_$1
FREE C220 C221_$1
FREE C220 C222_$1
FREE C220 C223_$1
FREE C220 C224_$1
FREE C221 C219_$1
FREE C221 C220_$1
FREE C221 C221_$1
FREE C221 C222_$1
FREE C221 C223_$1
FREE C221 C224_$1
FREE C222 C219_$1
FREE C222 C220_$1
FREE C222 C221_$1
FREE C222 C222_$1
FREE C222 C223_$1
FREE C222 C224_$1
FREE C223 C219_$1
FREE C223 C220_$1
FREE C223 C221_$1
FREE C223 C222_$1
FREE C223 C223_$1
FREE C223 C224_$1
FREE C224 C219_$1
FREE C224 C220_$1
FREE C224 C221_$1
FREE C224 C222_$1
FREE C224 C223_$1
FREE C224 C224_$1
FREE C319 C319_$1
FREE C319 C320_$1
FREE C319 C321_$1
FREE C319 C322_$1
FREE C319 C323_$1
FREE C319 C324_$1
FREE C320 C319_$1
FREE C320 C320_$1
FREE C320 C321_$1
FREE C320 C322_$1
FREE C320 C323_$1
FREE C320 C324_$1
FREE C321 C319_$1
FREE C321 C320_$1
FREE C321 C321_$1
FREE C321 C322_$1
FREE C321 C323_$1
FREE C321 C324_$1
FREE C322 C319_$1
FREE C322 C320_$1
FREE C322 C321_$1
FREE C322 C322_$1
FREE C322 C323_$1
FREE C322 C324_$1
FREE C323 C319_$1
FREE C323 C320_$1
FREE C323 C321_$1
FREE C323 C322_$1
FREE C323 C323_$1
FREE C323 C324_$1
FREE C324 C319_$1
FREE C324 C320_$1
FREE C324 C321_$1
FREE C324 C322_$1
FREE C324 C323_$1
FREE C324 C324_$1
EADP C222 C219
EADP C223 C220
EADP C224 C221
EADP C213 C216
EADP C214 C217
EADP C215 C218
EADP C201 C204
EADP C202 C205
EADP C203 C206
EADP C301 C304
EADP C302 C305
EADP C303 C306
EADP C207 C210
EADP C208 C211
EADP C209 C212
EADP C307 C310
EADP C308 C311
EADP C309 C312
EADP C54A C57A C54B C57B
EADP C55A C58A C55B C58B
EADP C56A C59A C56B C59B
EADP C60A C60B C63A C63B
EADP C61A C61B C64A C64B
EADP C62A C62B C65A C65B
EADP C66A C66B
EADP C67A C67B
EADP C68A C68B
EADP C69A C69B C72A C72B
EADP C70A C70B C73A C73B
EADP C71A C71B C74A C74B
EADP C75A C75B
EADP C76A C76B
EADP C77A C77B
ACTA
FMAP 2
PLAN 40
BOND $H
CONF
WGHT 0.036900 4.461100
FVAR 0.04456 0.68891 0.60271 0.56705 0.52755
AU1 5 0.929498 0.214807 0.150482 11.00000 0.02546 0.02971 =
0.02119 -0.00657 0.00018 -0.00032
AU2 5 1.202941 0.128722 0.201981 11.00000 0.02085 0.02897 =
0.03789 -0.01059 0.00502 -0.00051
AU3 5 0.668099 0.766524 0.342749 11.00000 0.02450 0.02021 =
0.02383 -0.00854 -0.00176 -0.00249
AU4 5 0.933407 0.668347 0.339201 11.00000 0.01978 0.02335 =
0.03296 -0.00830 -0.00381 -0.00106
CL1 4 1.022803 0.236402 0.058764 11.00000 0.04566 0.09930 =
0.02539 -0.00636 0.00924 -0.00087
CL2 4 1.354012 0.076784 0.168614 11.00000 0.03052 0.04977 =
0.06184 -0.01707 0.01398 0.00642
CL3 4 0.766308 0.810882 0.407461 11.00000 0.03510 0.04518 =
0.03770 -0.02150 -0.00363 -0.01068
CL4 4 1.082596 0.621994 0.398295 11.00000 0.03294 0.04332 =
0.06267 -0.01988 -0.02161 0.00913
P1 3 0.842118 0.178555 0.241883 11.00000 0.01644 0.01852 =
0.02438 -0.00676 -0.00048 -0.00087
P2 3 1.052795 0.178291 0.232303 11.00000 0.01645 0.02048 =
0.02526 -0.00609 0.00299 -0.00190
P3 3 0.937089 0.282925 0.288139 11.00000 0.01808 0.02267 =
0.02842 -0.01019 0.00219 -0.00423
P4 3 0.575588 0.718961 0.279410 11.00000 0.01940 0.01870 =
0.02736 -0.00853 -0.00250 0.00041
P5 3 0.786791 0.715025 0.283822 11.00000 0.01971 0.01803 =
0.02498 -0.00547 -0.00227 -0.00236
P6 3 0.675596 0.810322 0.173897 11.00000 0.03397 0.02365 =
0.02476 -0.00425 -0.00458 -0.00105
N1 2 0.833179 0.243079 0.276360 11.00000 0.01466 0.02129 =
0.02184 -0.00812 0.00186 -0.00135
N2 2 0.963756 0.135222 0.274812 11.00000 0.01606 0.01897 =
0.02758 -0.00494 0.00118 -0.00253
N3 2 0.568248 0.777709 0.210904 11.00000 0.02295 0.02465 =
0.02650 -0.00868 -0.00848 0.00225
N4 2 0.694546 0.670297 0.268739 11.00000 0.01897 0.01529 =
0.02798 -0.00928 -0.00135 0.00003
C1 1 0.726944 0.276766 0.286771 11.00000 0.01704 0.01614 =
0.03060 -0.00835 0.00190 -0.00247
C2 1 0.650401 0.297046 0.239656 11.00000 0.01757 0.01886 =
0.03052 -0.00751 0.00249 -0.00335
C3 1 0.551317 0.332851 0.248083 11.00000 0.01887 0.02512 =
0.03544 -0.00575 -0.00228 -0.00394
AFIX 43
H3 6 0.499146 0.347049 0.216031 11.00000 -1.20000
AFIX 0
C4 1 0.529058 0.347604 0.302570 11.00000 0.01766 0.02416 =
0.04287 -0.01002 0.00478 -0.00047
AFIX 43
H4 6 0.462119 0.372346 0.307933 11.00000 -1.20000
AFIX 0
C5 1 0.604120 0.326372 0.349145 11.00000 0.02489 0.02750 =
0.02976 -0.01052 0.00766 -0.00255
AFIX 43
H5 6 0.587637 0.336568 0.386593 11.00000 -1.20000
AFIX 0
C6 1 0.704484 0.290052 0.343091 11.00000 0.02093 0.02228 =
0.02895 -0.00971 0.00602 -0.00826
C7 1 0.667217 0.278114 0.181642 11.00000 0.02039 0.02208 =
0.02371 -0.00523 -0.00231 0.00159
C8 1 0.735009 0.310203 0.137297 11.00000 0.02363 0.02667 =
0.02788 -0.00566 -0.00507 0.00435
C9 1 0.759486 0.285320 0.086581 11.00000 0.02860 0.03608 =
0.02590 -0.00367 -0.00226 0.00185
AFIX 43
H9 6 0.807781 0.305064 0.057556 11.00000 -1.20000
AFIX 0
C10 1 0.713368 0.231604 0.078320 11.00000 0.03071 0.04078 =
0.02780 -0.01510 -0.01052 0.00391
C11 1 0.639723 0.205334 0.119556 11.00000 0.02578 0.03711 =
0.03797 -0.01381 -0.01170 -0.00238
AFIX 43
H11 6 0.604324 0.171101 0.112731 11.00000 -1.20000
AFIX 0
C12 1 0.616083 0.227892 0.171012 11.00000 0.01890 0.02874 =
0.03777 -0.01091 -0.01035 0.00142
C13 1 0.780848 0.369491 0.143359 11.00000 0.03664 0.03047 =
0.03412 -0.00549 0.00527 -0.00937
AFIX 137
H13A 6 0.829649 0.382628 0.110025 11.00000 -1.50000
H13B 6 0.821130 0.359665 0.181738 11.00000 -1.50000
H13C 6 0.721762 0.404977 0.142281 11.00000 -1.50000
AFIX 0
C14 1 0.741121 0.205371 0.023957 11.00000 0.05002 0.05787 =
0.03410 -0.02602 -0.00724 -0.00268
AFIX 137
H14A 6 0.696365 0.231513 -0.010675 11.00000 -1.50000
H14B 6 0.727280 0.160043 0.032295 11.00000 -1.50000
H14C 6 0.817767 0.207497 0.014896 11.00000 -1.50000
AFIX 0
C15 1 0.535867 0.196076 0.215235 11.00000 0.02887 0.03325 =
0.05396 -0.01266 0.00507 -0.00899
AFIX 137
H15A 6 0.473976 0.228556 0.218168 11.00000 -1.50000
H15B 6 0.571214 0.178296 0.254966 11.00000 -1.50000
H15C 6 0.510651 0.160847 0.201109 11.00000 -1.50000
AFIX 0
C16 1 0.774120 0.266459 0.399434 11.00000 0.01852 0.02577 =
0.02646 -0.00948 0.00585 -0.00083
C17 1 0.775960 0.201988 0.433727 11.00000 0.01660 0.02675 =
0.03040 -0.00926 0.00494 -0.00229
C18 1 0.819493 0.184037 0.491801 11.00000 0.02324 0.02652 =
0.02705 -0.00451 0.00349 0.00063
AFIX 43
H18 6 0.817765 0.140818 0.515183 11.00000 -1.20000
AFIX 0
C19 1 0.865541 0.227107 0.516941 11.00000 0.02213 0.04004 =
0.02827 -0.01339 0.00123 0.00341
C20 1 0.866913 0.289634 0.481898 11.00000 0.02778 0.03417 =
0.03364 -0.01975 -0.00159 -0.00119
AFIX 43
H20 6 0.899915 0.319412 0.497963 11.00000 -1.20000
AFIX 0
C21 1 0.821613 0.310661 0.423780 11.00000 0.02454 0.02895 =
0.03443 -0.01676 0.00624 -0.00028
C22 1 0.733228 0.151665 0.408130 11.00000 0.03321 0.02970 =
0.03688 -0.00816 -0.00160 -0.00988
AFIX 137
H22A 6 0.672550 0.172515 0.380190 11.00000 -1.50000
H22B 6 0.708428 0.118226 0.440962 11.00000 -1.50000
H22C 6 0.790884 0.131487 0.386573 11.00000 -1.50000
AFIX 0
C23 1 0.913600 0.206440 0.579804 11.00000 0.04069 0.04984 =
0.03697 -0.01720 -0.00746 0.01048
AFIX 137
H23A 6 0.992127 0.194825 0.577994 11.00000 -1.50000
H23B 6 0.881819 0.168666 0.602941 11.00000 -1.50000
H23C 6 0.898165 0.242364 0.599430 11.00000 -1.50000
AFIX 0
C24 1 0.823737 0.380376 0.389165 11.00000 0.03822 0.02794 =
0.04024 -0.01258 0.00097 -0.00858
AFIX 137
H24A 6 0.868423 0.401443 0.411325 11.00000 -1.50000
H24B 6 0.749840 0.403644 0.384305 11.00000 -1.50000
H24C 6 0.854326 0.381292 0.349397 11.00000 -1.50000
AFIX 0
C25 1 0.971488 0.073346 0.317940 11.00000 0.01946 0.01856 =
0.02482 -0.00479 0.00257 -0.00104
C26 1 1.046232 0.055429 0.366519 11.00000 0.02139 0.02369 =
0.02942 -0.00642 0.00078 0.00261
C27 1 1.035877 -0.000133 0.412019 11.00000 0.04093 0.03980 =
0.02905 -0.00030 -0.00552 -0.00015
AFIX 43
H27 6 1.083692 -0.011250 0.446089 11.00000 -1.20000
AFIX 0
C28 1 0.958744 -0.039203 0.409052 11.00000 0.05457 0.03026 =
0.03551 0.00432 0.00177 -0.00999
AFIX 43
H28 6 0.948944 -0.074845 0.441948 11.00000 -1.20000
AFIX 0
C29 1 0.895995 -0.025753 0.357579 11.00000 0.03672 0.02357 =
0.04452 -0.00718 0.00356 -0.00899
AFIX 43
H29 6 0.847668 -0.055261 0.353672 11.00000 -1.20000
AFIX 0
C30 1 0.900428 0.029263 0.311048 11.00000 0.02167 0.02033 =
0.03144 -0.00681 0.00401 -0.00460
C31 1 1.145828 0.087552 0.368881 11.00000 0.02158 0.03266 =
0.02084 -0.00247 -0.00308 0.00495
C32 1 1.242273 0.059673 0.347425 11.00000 0.02373 0.04343 =
0.02811 -0.01041 -0.00261 0.00791
C33 1 1.336460 0.086437 0.351665 11.00000 0.02056 0.06375 =
0.03326 -0.01348 -0.00081 0.00816
AFIX 43
H33 6 1.400882 0.069642 0.335006 11.00000 -1.20000
AFIX 0
C34 1 1.339610 0.136655 0.379293 11.00000 0.02510 0.06711 =
0.02891 -0.00711 -0.00454 -0.00922
C35 1 1.244248 0.160884 0.403567 11.00000 0.03224 0.05090 =
0.03229 -0.01654 -0.00081 -0.00577
AFIX 43
H35 6 1.245604 0.194064 0.424330 11.00000 -1.20000
AFIX 0
C36 1 1.147358 0.137247 0.397847 11.00000 0.02519 0.03764 =
0.02217 -0.00767 0.00054 0.00226
C37 1 1.247839 -0.000252 0.323659 11.00000 0.03943 0.04851 =
0.04123 -0.01281 0.00062 0.01473
AFIX 137
H37A 6 1.310059 -0.002142 0.297284 11.00000 -1.50000
H37B 6 1.181165 0.001478 0.300773 11.00000 -1.50000
H37C 6 1.255915 -0.039076 0.357461 11.00000 -1.50000
AFIX 0
C38 1 1.443067 0.164455 0.383300 11.00000 0.03090 0.10017 =
0.04756 -0.01807 -0.00163 -0.02329
AFIX 137
H38A 6 1.502999 0.128902 0.395203 11.00000 -1.50000
H38B 6 1.435950 0.190216 0.413362 11.00000 -1.50000
H38C 6 1.457635 0.192351 0.343945 11.00000 -1.50000
AFIX 0
C39 1 1.046188 0.163641 0.425790 11.00000 0.03572 0.04074 =
0.04030 -0.01332 0.00673 0.00311
AFIX 137
H39A 6 0.991328 0.184201 0.394127 11.00000 -1.50000
H39B 6 1.063529 0.195916 0.446674 11.00000 -1.50000
H39C 6 1.018145 0.127910 0.454676 11.00000 -1.50000
AFIX 0
C40 1 0.835256 0.036504 0.254725 11.00000 0.02638 0.01729 =
0.02815 -0.00759 -0.00068 -0.00616
C41 1 0.720643 0.040105 0.257388 11.00000 0.02686 0.02133 =
0.03970 -0.01126 0.00330 -0.00952
C42 1 0.662472 0.039810 0.206439 11.00000 0.02397 0.02459 =
0.05370 -0.01570 -0.00203 -0.00512
AFIX 43
H42 6 0.585967 0.041944 0.208606 11.00000 -1.20000
AFIX 0
C43 1 0.711377 0.036517 0.152193 11.00000 0.03778 0.02639 =
0.03970 -0.00836 -0.00903 -0.00405
C44 1 0.822693 0.033276 0.150195 11.00000 0.04313 0.02595 =
0.02993 -0.01189 0.00504 -0.00758
AFIX 43
H44 6 0.857298 0.032029 0.113244 11.00000 -1.20000
AFIX 0
C45 1 0.886736 0.031752 0.200626 11.00000 0.02861 0.02132 =
0.03379 -0.00766 0.00306 -0.00374
C46 1 0.661102 0.044239 0.313950 11.00000 0.02495 0.04867 =
0.05332 -0.02410 0.00944 -0.01440
AFIX 137
H46A 6 0.688488 0.076679 0.331254 11.00000 -1.50000
H46B 6 0.672352 0.001694 0.343067 11.00000 -1.50000
H46C 6 0.583594 0.057044 0.304455 11.00000 -1.50000
AFIX 0
C47 1 0.645646 0.034803 0.098400 11.00000 0.05704 0.04472 =
0.05227 -0.01940 -0.01376 -0.00837
AFIX 137
H47A 6 0.694140 0.024220 0.067201 11.00000 -1.50000
H47B 6 0.602689 0.077453 0.082572 11.00000 -1.50000
H47C 6 0.597146 0.001616 0.110268 11.00000 -1.50000
AFIX 0
C48 1 1.007137 0.021377 0.195852 11.00000 0.03103 0.03906 =
0.04068 -0.01695 0.00637 -0.00827
AFIX 137
H48A 6 1.026430 0.004378 0.160593 11.00000 -1.50000
H48B 6 1.038712 -0.009903 0.232311 11.00000 -1.50000
H48C 6 1.035238 0.062849 0.191522 11.00000 -1.50000
AFIX 0
C49 1 1.047561 0.252078 0.255556 11.00000 0.01849 0.02298 =
0.02607 -0.00535 -0.00092 -0.00417
C50 1 1.137935 0.296567 0.238099 11.00000 0.02036 0.02642 =
0.03911 -0.00625 0.00677 -0.00841
C51 1 1.113329 0.358615 0.259302 11.00000 0.04590 0.05053 =
0.11294 -0.04570 0.03111 -0.02797
AFIX 137
H51A 6 1.167349 0.387461 0.243595 11.00000 -1.50000
H51B 6 1.115657 0.347926 0.303452 11.00000 -1.50000
H51C 6 1.041087 0.380540 0.244554 11.00000 -1.50000
AFIX 0
C52 1 1.142704 0.314532 0.169016 11.00000 0.06614 0.06620 =
0.05142 0.00153 0.01490 -0.03855
AFIX 137
H11J 6 1.074564 0.340803 0.151999 11.00000 -1.50000
H11K 6 1.153706 0.274707 0.154667 11.00000 -1.50000
H11L 6 1.202885 0.339552 0.156295 11.00000 -1.50000
AFIX 0
C53 1 1.248515 0.262737 0.262292 11.00000 0.02413 0.04619 =
0.10981 -0.01019 0.00153 -0.01348
AFIX 137
H53A 6 1.264643 0.222066 0.249591 11.00000 -1.50000
H53B 6 1.249439 0.253092 0.306409 11.00000 -1.50000
H53C 6 1.303189 0.291108 0.246570 11.00000 -1.50000
AFIX 0
MOLE 2
PART 1
SAME 0.01 C54B > C77B
C54A 1 0.461156 0.813935 0.188113 41.00000 0.03224 0.03300 =
0.03574 -0.01344 -0.01208 0.00999
C55A 1 0.431833 0.822478 0.127252 41.00000 0.03328 0.03518 =
0.03219 -0.01298 -0.00941 0.00496
C56A 1 0.331632 0.858382 0.106037 41.00000 0.03237 0.03753 =
0.03103 -0.01490 -0.01054 0.00837
AFIX 43
H56A 6 0.312369 0.865313 0.064711 41.00000 -1.20000
AFIX 0
C57A 1 0.260151 0.883955 0.142945 41.00000 0.03224 0.03300 =
0.03574 -0.01344 -0.01208 0.00999
AFIX 43
H57A 6 0.194311 0.910015 0.126876 41.00000 -1.20000
AFIX 0
C58A 1 0.284967 0.871417 0.203261 41.00000 0.03328 0.03518 =
0.03219 -0.01298 -0.00941 0.00496
AFIX 43
H58A 6 0.233857 0.886343 0.229570 41.00000 -1.20000
AFIX 0
C59A 1 0.385728 0.836557 0.226443 41.00000 0.03237 0.03753 =
0.03103 -0.01490 -0.01054 0.00837
C60A 1 0.498404 0.795540 0.081342 41.00000 0.03841 0.04538 =
0.02663 -0.01660 -0.01431 0.00901
C61A 1 0.541670 0.837794 0.032733 41.00000 0.03588 0.03972 =
0.03266 -0.01370 -0.01637 0.01737
C62A 1 0.587481 0.812996 -0.014393 41.00000 0.03360 0.04313 =
0.03153 -0.01298 -0.00934 0.01040
AFIX 43
H62A 6 0.618236 0.841540 -0.046799 41.00000 -1.20000
AFIX 0
C63A 1 0.589676 0.748988 -0.015585 41.00000 0.03841 0.04538 =
0.02663 -0.01660 -0.01431 0.00901
C64A 1 0.530879 0.710242 0.028689 41.00000 0.03588 0.03972 =
0.03266 -0.01370 -0.01637 0.01737
AFIX 43
H64A 6 0.516292 0.669325 0.023987 41.00000 -1.20000
AFIX 0
C65A 1 0.493422 0.731124 0.079729 41.00000 0.03360 0.04313 =
0.03153 -0.01298 -0.00934 0.01040
C66A 1 0.554570 0.907524 0.032722 41.00000 0.10640 0.03845 =
0.02737 -0.00915 -0.01301 -0.00203
AFIX 137
H66A 6 0.595361 0.926477 -0.002597 41.00000 -1.50000
H66B 6 0.593707 0.907733 0.069484 41.00000 -1.50000
H66C 6 0.482942 0.933232 0.031271 41.00000 -1.50000
AFIX 0
C67A 1 0.639654 0.721643 -0.065786 41.00000 0.06095 0.07055 =
0.03733 -0.02767 -0.00098 0.00834
AFIX 137
H67A 6 0.651913 0.757447 -0.100177 41.00000 -1.50000
H67B 6 0.590679 0.694907 -0.078166 41.00000 -1.50000
H67C 6 0.708866 0.694796 -0.051657 41.00000 -1.50000
AFIX 0
C68A 1 0.451848 0.683326 0.131976 41.00000 0.02608 0.04676 =
0.05312 -0.02820 0.00517 -0.00211
AFIX 137
H68A 6 0.438113 0.644709 0.119109 41.00000 -1.50000
H68B 6 0.384419 0.703616 0.145889 41.00000 -1.50000
H68C 6 0.505958 0.670549 0.164930 41.00000 -1.50000
AFIX 0
C69A 1 0.405277 0.823150 0.293215 41.00000 0.02156 0.03488 =
0.02600 -0.01237 -0.00331 0.00661
C70A 1 0.353706 0.775639 0.332605 41.00000 0.02138 0.02895 =
0.03357 -0.01639 -0.00076 0.00298
C71A 1 0.380189 0.759252 0.393776 41.00000 0.02871 0.02738 =
0.03190 -0.01329 0.00426 0.00047
AFIX 43
H71A 6 0.343946 0.727845 0.420533 41.00000 -1.20000
AFIX 0
C72A 1 0.458097 0.787596 0.416637 41.00000 0.02156 0.03488 =
0.02600 -0.01237 -0.00331 0.00661
C73A 1 0.506359 0.835595 0.377061 41.00000 0.02138 0.02895 =
0.03357 -0.01639 -0.00076 0.00298
AFIX 43
H73A 6 0.560915 0.854839 0.392062 41.00000 -1.20000
AFIX 0
C74A 1 0.476947 0.856673 0.315313 41.00000 0.02871 0.02738 =
0.03190 -0.01329 0.00426 0.00047
C75A 1 0.276121 0.738612 0.308680 41.00000 0.02870 0.03338 =
0.04105 -0.00530 -0.01537 0.00153
AFIX 137
H75A 6 0.208622 0.767504 0.294793 41.00000 -1.50000
H75B 6 0.260563 0.701434 0.340820 41.00000 -1.50000
H75C 6 0.309055 0.722977 0.274972 41.00000 -1.50000
AFIX 0
C76A 1 0.489194 0.767069 0.482082 41.00000 0.02466 0.06474 =
0.02800 -0.00894 -0.00208 -0.00037
AFIX 137
H76A 6 0.521332 0.721231 0.492549 41.00000 -1.50000
H76B 6 0.424682 0.772597 0.506145 41.00000 -1.50000
H76C 6 0.541963 0.793916 0.490470 41.00000 -1.50000
AFIX 0
C77A 1 0.528826 0.910487 0.274854 41.00000 0.04594 0.02280 =
0.03878 -0.01215 0.00621 -0.00209
AFIX 137
H77A 6 0.579484 0.892321 0.248343 41.00000 -1.50000
H77B 6 0.568067 0.931812 0.299448 41.00000 -1.50000
H77C 6 0.472739 0.942404 0.250401 41.00000 -1.50000
AFIX 0
PART 2
C54B 1 0.467067 0.813634 0.183748 -41.00000 0.03224 0.03300 =
0.03574 -0.01344 -0.01208 0.00999
C55B 1 0.448778 0.830061 0.120872 -41.00000 0.03328 0.03518 =
0.03219 -0.01298 -0.00941 0.00496
C56B 1 0.360967 0.877236 0.097373 -41.00000 0.03237 0.03753 =
0.03103 -0.01490 -0.01054 0.00837
AFIX 43
H56B 6 0.348619 0.889556 0.054973 -41.00000 -1.20000
AFIX 0
C57B 1 0.291752 0.906581 0.132750 -41.00000 0.03224 0.03300 =
0.03574 -0.01344 -0.01208 0.00999
AFIX 43
H57B 6 0.232853 0.938313 0.114926 -41.00000 -1.20000
AFIX 0
C58B 1 0.308452 0.889621 0.194256 -41.00000 0.03328 0.03518 =
0.03219 -0.01298 -0.00941 0.00496
AFIX 43
H58B 6 0.260769 0.909273 0.219270 -41.00000 -1.20000
AFIX 0
C59B 1 0.396278 0.843167 0.219702 -41.00000 0.03237 0.03753 =
0.03103 -0.01490 -0.01054 0.00837
C60B 1 0.505058 0.795961 0.076470 -41.00000 0.03841 0.04538 =
0.02663 -0.01660 -0.01431 0.00901
C61B 1 0.563710 0.829328 0.028926 -41.00000 0.03588 0.03972 =
0.03266 -0.01370 -0.01637 0.01737
C62B 1 0.603599 0.798149 -0.015768 -41.00000 0.03360 0.04313 =
0.03153 -0.01298 -0.00934 0.01040
AFIX 43
H62B 6 0.648491 0.819214 -0.046107 -41.00000 -1.20000
AFIX 0
C63B 1 0.578487 0.737337 -0.016223 -41.00000 0.03841 0.04538 =
0.02663 -0.01660 -0.01431 0.00901
C64B 1 0.537801 0.700614 0.037235 -41.00000 0.03588 0.03972 =
0.03266 -0.01370 -0.01637 0.01737
AFIX 43
H64B 6 0.541260 0.654812 0.043583 -41.00000 -1.20000
AFIX 0
C65B 1 0.492225 0.731049 0.081183 -41.00000 0.03360 0.04313 =
0.03153 -0.01298 -0.00934 0.01040
C66B 1 0.575001 0.900899 0.021179 -41.00000 0.10640 0.03845 =
0.02737 -0.00915 -0.01301 -0.00203
AFIX 137
H66D 6 0.651912 0.906187 0.020271 -41.00000 -1.50000
H66E 6 0.541099 0.915936 0.054968 -41.00000 -1.50000
H66F 6 0.539255 0.926604 -0.016685 -41.00000 -1.50000
AFIX 0
C67B 1 0.619145 0.704009 -0.064526 -41.00000 0.06095 0.07055 =
0.03733 -0.02767 -0.00098 0.00834
AFIX 137
H67D 6 0.561883 0.682090 -0.076269 -41.00000 -1.50000
H67E 6 0.682376 0.671857 -0.049031 -41.00000 -1.50000
H67F 6 0.639616 0.736409 -0.099689 -41.00000 -1.50000
AFIX 0
C68B 1 0.431956 0.693650 0.132659 -41.00000 0.02608 0.04676 =
0.05312 -0.02820 0.00517 -0.00211
AFIX 137
H68D 6 0.357527 0.715453 0.132322 -41.00000 -1.50000
H68E 6 0.468234 0.691810 0.170865 -41.00000 -1.50000
H68F 6 0.430887 0.649349 0.128289 -41.00000 -1.50000
AFIX 0
C69B 1 0.412859 0.825307 0.286721 -41.00000 0.02156 0.03488 =
0.02600 -0.01237 -0.00331 0.00661
C70B 1 0.354719 0.777847 0.321049 -41.00000 0.02138 0.02895 =
0.03357 -0.01639 -0.00076 0.00298
C71B 1 0.375064 0.757728 0.382928 -41.00000 0.02871 0.02738 =
0.03190 -0.01329 0.00426 0.00047
AFIX 43
H71B 6 0.339551 0.723694 0.406388 -41.00000 -1.20000
AFIX 0
C72B 1 0.445754 0.786048 0.411182 -41.00000 0.02156 0.03488 =
0.02600 -0.01237 -0.00331 0.00661
C73B 1 0.495384 0.836945 0.376577 -41.00000 0.02138 0.02895 =
0.03357 -0.01639 -0.00076 0.00298
AFIX 43
H73B 6 0.539834 0.858734 0.396020 -41.00000 -1.20000
AFIX 0
C74B 1 0.481254 0.856963 0.313288 -41.00000 0.02871 0.02738 =
0.03190 -0.01329 0.00426 0.00047
C75B 1 0.266559 0.751701 0.293194 -41.00000 0.02870 0.03338 =
0.04105 -0.00530 -0.01537 0.00153
AFIX 137
H75D 6 0.200900 0.783609 0.286672 -41.00000 -1.50000
H75E 6 0.250994 0.710907 0.320350 -41.00000 -1.50000
H75F 6 0.290693 0.743656 0.254520 -41.00000 -1.50000
AFIX 0
C76B 1 0.466379 0.764787 0.477828 -41.00000 0.02466 0.06474 =
0.02800 -0.00894 -0.00208 -0.00037
AFIX 137
H76D 6 0.434494 0.724846 0.494425 -41.00000 -1.50000
H76E 6 0.433556 0.799077 0.496520 -41.00000 -1.50000
H76F 6 0.544600 0.756510 0.486199 -41.00000 -1.50000
AFIX 0
C77B 1 0.529535 0.915150 0.277816 -41.00000 0.04594 0.02280 =
0.03878 -0.01215 0.00621 -0.00209
AFIX 137
H77D 6 0.540874 0.911520 0.236317 -41.00000 -1.50000
H77E 6 0.599069 0.916947 0.296380 -41.00000 -1.50000
H77F 6 0.480120 0.954897 0.277638 -41.00000 -1.50000
AFIX 0
PART 0
C78 1 0.700431 0.604616 0.263104 11.00000 0.01866 0.01916 =
0.02369 -0.00811 -0.00342 0.00065
C79 1 0.628619 0.564772 0.297094 11.00000 0.02560 0.01924 =
0.02355 -0.00900 -0.00107 -0.00271
C80 1 0.625210 0.503634 0.287038 11.00000 0.03744 0.02420 =
0.03932 -0.01061 0.00845 -0.01005
AFIX 43
H80 6 0.575169 0.477249 0.308678 11.00000 -1.20000
AFIX 0
C81 1 0.691956 0.480007 0.246745 11.00000 0.04533 0.02615 =
0.04708 -0.02134 0.01443 -0.01277
AFIX 43
H81 6 0.685359 0.439182 0.238812 11.00000 -1.20000
AFIX 0
C82 1 0.768480 0.517082 0.218263 11.00000 0.03749 0.02967 =
0.03899 -0.01866 0.01039 -0.00316
AFIX 43
H82 6 0.817806 0.499986 0.192352 11.00000 -1.20000
AFIX 0
C83 1 0.775975 0.578997 0.226209 11.00000 0.02699 0.02149 =
0.02425 -0.00797 0.00007 -0.00105
C84 1 0.563835 0.579454 0.348889 11.00000 0.02680 0.02001 =
0.02992 -0.00755 0.00486 -0.00534
C85 1 0.617982 0.578220 0.402568 11.00000 0.03263 0.01941 =
0.02986 -0.00757 0.00340 -0.00598
C86 1 0.557228 0.584008 0.453311 11.00000 0.05876 0.02614 =
0.02715 -0.00809 0.00740 -0.00791
AFIX 43
H86 6 0.593437 0.585815 0.488969 11.00000 -1.20000
AFIX 0
C87 1 0.445367 0.587153 0.452587 11.00000 0.04784 0.02706 =
0.04360 -0.00930 0.02119 -0.00231
C88 1 0.393520 0.587096 0.399678 11.00000 0.03276 0.03539 =
0.05343 -0.01242 0.01574 -0.00789
AFIX 43
H88 6 0.316826 0.589960 0.398819 11.00000 -1.20000
AFIX 0
C89 1 0.449673 0.582990 0.347594 11.00000 0.02965 0.02611 =
0.03950 -0.00804 0.00874 -0.00536
C90 1 0.739335 0.568095 0.408542 11.00000 0.03657 0.04410 =
0.03062 -0.00655 -0.00307 -0.01412
AFIX 137
H90A 6 0.769702 0.539101 0.383663 11.00000 -1.50000
H90B 6 0.760985 0.548477 0.450795 11.00000 -1.50000
H90C 6 0.766485 0.610101 0.395066 11.00000 -1.50000
AFIX 0
C91 1 0.382137 0.590404 0.508265 11.00000 0.07670 0.04915 =
0.04901 -0.01517 0.03465 -0.00730
AFIX 137
H91A 6 0.363331 0.635972 0.509588 11.00000 -1.50000
H91B 6 0.426096 0.566589 0.544040 11.00000 -1.50000
H91C 6 0.315742 0.570769 0.507484 11.00000 -1.50000
AFIX 0
C92 1 0.388481 0.582733 0.291983 11.00000 0.02863 0.04646 =
0.05774 -0.01694 -0.00333 -0.00599
AFIX 137
H92A 6 0.411368 0.615361 0.257758 11.00000 -1.50000
H92B 6 0.310734 0.593087 0.297869 11.00000 -1.50000
H92C 6 0.403224 0.539584 0.283866 11.00000 -1.50000
AFIX 0
C93 1 0.870778 0.609749 0.196601 11.00000 0.02056 0.02834 =
0.02652 -0.01341 0.00152 -0.00166
C94 1 0.860941 0.653442 0.140105 11.00000 0.03254 0.02744 =
0.03197 -0.00856 0.00300 -0.00538
C95 1 0.952834 0.672996 0.110920 11.00000 0.04288 0.04646 =
0.04072 -0.00982 0.01232 -0.01253
AFIX 43
H95 6 0.945352 0.702908 0.072412 11.00000 -1.20000
AFIX 0
C96 1 1.054293 0.650674 0.135687 11.00000 0.03867 0.05757 =
0.07507 -0.02461 0.02410 -0.02382
C97 1 1.064108 0.606899 0.191869 11.00000 0.01667 0.05609 =
0.07621 -0.03236 -0.00309 0.00003
AFIX 43
H97 6 1.134194 0.591383 0.209606 11.00000 -1.20000
AFIX 0
C98 1 0.974307 0.585023 0.223040 11.00000 0.02855 0.03079 =
0.03925 -0.01611 -0.00496 0.00517
C99 1 0.752023 0.674927 0.108966 11.00000 0.03968 0.03990 =
0.03816 -0.00486 -0.00850 -0.00106
AFIX 137
H99A 6 0.752967 0.716703 0.079413 11.00000 -1.50000
H99B 6 0.696591 0.679843 0.138810 11.00000 -1.50000
H99C 6 0.735466 0.642249 0.088365 11.00000 -1.50000
AFIX 0
C100 1 1.154808 0.673735 0.103236 11.00000 0.05154 0.10738 =
0.14081 -0.02879 0.04845 -0.03623
AFIX 137
H10A 6 1.217774 0.640793 0.117155 11.00000 -1.50000
H10B 6 1.167041 0.714772 0.112016 11.00000 -1.50000
H10C 6 1.144162 0.680452 0.059695 11.00000 -1.50000
AFIX 0
C101 1 0.990089 0.533702 0.281781 11.00000 0.05406 0.03762 =
0.04840 -0.01436 -0.01768 0.01356
AFIX 137
H10D 6 0.991793 0.490571 0.274049 11.00000 -1.50000
H10E 6 0.930142 0.541020 0.308433 11.00000 -1.50000
H10F 6 1.058596 0.536141 0.301060 11.00000 -1.50000
AFIX 0
C102 1 0.787641 0.780732 0.218707 11.00000 0.03002 0.01903 =
0.02154 -0.00562 0.00120 -0.00414
C103 1 0.885974 0.819405 0.205865 11.00000 0.03540 0.02799 =
0.03156 -0.00890 0.00564 -0.01282
C104 1 0.887672 0.858505 0.253497 11.00000 0.06638 0.04762 =
0.05274 -0.02331 0.01260 -0.03777
AFIX 137
H10G 6 0.947448 0.884653 0.245725 11.00000 -1.50000
H10H 6 0.897688 0.828559 0.293625 11.00000 -1.50000
H10I 6 0.818967 0.887292 0.251582 11.00000 -1.50000
AFIX 0
C105 1 0.873792 0.866860 0.143276 11.00000 0.06079 0.04105 =
0.03806 0.00340 0.00603 -0.02448
AFIX 137
H10J 6 0.937067 0.890118 0.135590 11.00000 -1.50000
H10K 6 0.808212 0.898215 0.141614 11.00000 -1.50000
H10L 6 0.868312 0.842572 0.112626 11.00000 -1.50000
AFIX 0
C106 1 0.992956 0.775674 0.207886 11.00000 0.03422 0.04341 =
0.06829 -0.00604 0.00355 -0.01696
AFIX 137
H10M 6 0.988817 0.747333 0.180570 11.00000 -1.50000
H10N 6 1.008189 0.748957 0.249063 11.00000 -1.50000
H10O 6 1.050987 0.802474 0.195330 11.00000 -1.50000
AFIX 0
C107 1 -0.016452 0.565699 -0.020127 11.00000 0.07671 0.03625 =
0.09903 0.00175 -0.01483 -0.01256
AFIX 43
H107 6 -0.028258 0.611818 -0.033651 11.00000 -1.20000
AFIX 0
C108 1 -0.027163 0.536470 0.039969 11.00000 0.05566 0.07116 =
0.10560 -0.05032 0.00621 -0.01175
AFIX 43
H108 6 -0.046167 0.562215 0.067813 11.00000 -1.20000
AFIX 0
C109 1 -0.010146 0.469775 0.059338 11.00000 0.07751 0.06398 =
0.06550 -0.00254 0.00161 -0.02815
AFIX 43
H109 6 -0.017413 0.449132 0.100708 11.00000 -1.20000
AFIX 66
MOLE 3
PART 1
C201 1 0.258147 0.492712 0.119104 31.00000 0.08270 0.09591 =
0.14909 -0.05600 0.00804 -0.02187
AFIX 43
H201 6 0.187493 0.483124 0.130476 31.00000 -1.20000
AFIX 65
C202 1 0.338636 0.483913 0.162951 31.00000 0.12364 0.09347 =
0.09956 -0.03522 -0.01371 0.00458
AFIX 43
H202 6 0.322993 0.468310 0.204290 31.00000 -1.20000
AFIX 65
C203 1 0.442013 0.497943 0.146312 31.00000 0.09883 0.07144 =
0.12882 -0.01946 -0.04739 0.01424
AFIX 43
H203 6 0.497023 0.491929 0.176279 31.00000 -1.20000
AFIX 65
C204 1 0.464902 0.520773 0.085826 31.00000 0.08270 0.09591 =
0.14909 -0.05600 0.00804 -0.02187
AFIX 43
H204 6 0.535555 0.530362 0.074454 31.00000 -1.20000
AFIX 65
C205 1 0.384414 0.529572 0.041978 31.00000 0.12364 0.09347 =
0.09956 -0.03522 -0.01371 0.00458
AFIX 43
H205 6 0.400058 0.545175 0.000639 31.00000 -1.20000
AFIX 65
C206 1 0.281036 0.515543 0.058616 31.00000 0.09883 0.07144 =
0.12882 -0.01946 -0.04739 0.01424
AFIX 43
H206 6 0.226026 0.521557 0.028649 31.00000 -1.20000
AFIX 66
PART 2
C301 1 0.252414 0.493281 0.121794 -31.00000 0.08124 0.11008 =
0.12012 0.01325 -0.02333 0.00554
AFIX 43
H301 6 0.177371 0.500662 0.129632 -31.00000 -1.20000
AFIX 65
C302 1 0.328639 0.497916 0.163731 -31.00000 0.11300 0.08440 =
0.13598 -0.00528 -0.01357 -0.00964
AFIX 43
H302 6 0.305692 0.508465 0.200230 -31.00000 -1.20000
AFIX 65
C303 1 0.438439 0.487116 0.152263 -31.00000 0.09462 0.06147 =
0.10017 -0.00219 -0.01685 -0.03142
AFIX 43
H303 6 0.490535 0.490284 0.180925 -31.00000 -1.20000
AFIX 65
C304 1 0.472014 0.471682 0.098859 -31.00000 0.08124 0.11008 =
0.12012 0.01325 -0.02333 0.00554
AFIX 43
H304 6 0.547058 0.464300 0.091022 -31.00000 -1.20000
AFIX 65
C305 1 0.395791 0.467047 0.056922 -31.00000 0.11300 0.08440 =
0.13598 -0.00528 -0.01357 -0.00964
AFIX 43
H305 6 0.418739 0.456498 0.020423 -31.00000 -1.20000
AFIX 65
C306 1 0.285991 0.477846 0.068389 -31.00000 0.09462 0.06147 =
0.10017 -0.00219 -0.01685 -0.03142
AFIX 43
H306 6 0.233895 0.474678 0.039727 -31.00000 -1.20000
AFIX 66
MOLE 4
PART 1
C207 1 0.302508 0.350409 0.415292 21.00000 0.06136 0.06289 =
0.06775 -0.02040 0.00519 0.00435
AFIX 43
H207 6 0.362480 0.322566 0.405742 21.00000 -1.20000
AFIX 65
C208 1 0.290579 0.416812 0.388468 21.00000 0.05508 0.06453 =
0.06068 -0.02004 0.00607 -0.00779
AFIX 43
H208 6 0.342396 0.434352 0.360585 21.00000 -1.20000
AFIX 65
C209 1 0.202832 0.457550 0.402442 21.00000 0.06482 0.03897 =
0.05158 -0.01020 -0.00390 0.00322
AFIX 43
H209 6 0.194679 0.502934 0.384109 21.00000 -1.20000
AFIX 65
C210 1 0.127014 0.431886 0.443239 21.00000 0.06136 0.06289 =
0.06775 -0.02040 0.00519 0.00435
AFIX 43
H210 6 0.067043 0.459729 0.452789 21.00000 -1.20000
AFIX 65
C211 1 0.138943 0.365484 0.470063 21.00000 0.05508 0.06453 =
0.06068 -0.02004 0.00607 -0.00779
AFIX 43
H211 6 0.087124 0.347944 0.497946 21.00000 -1.20000
AFIX 65
C212 1 0.226689 0.324745 0.456090 21.00000 0.06482 0.03897 =
0.05158 -0.01020 -0.00390 0.00322
AFIX 43
H212 6 0.234842 0.279362 0.474423 21.00000 -1.20000
AFIX 66
PART 2
C307 1 0.298263 0.361570 0.421640 -21.00000 0.07787 0.03785 =
0.03448 0.00132 -0.01084 -0.00445
AFIX 43
H307 6 0.365746 0.346763 0.406573 -21.00000 -1.20000
AFIX 65
C308 1 0.249208 0.425140 0.398525 -21.00000 0.06337 0.05140 =
0.04338 0.00769 -0.00428 -0.00909
AFIX 43
H308 6 0.283163 0.453780 0.367660 -21.00000 -1.20000
AFIX 65
C309 1 0.150470 0.446805 0.420571 -21.00000 0.06943 0.04889 =
0.03885 0.00274 -0.02036 -0.02675
AFIX 43
H309 6 0.116944 0.490252 0.404772 -21.00000 -1.20000
AFIX 65
C310 1 0.100788 0.404900 0.465731 -21.00000 0.07787 0.03785 =
0.03448 0.00132 -0.01084 -0.00445
AFIX 43
H310 6 0.033305 0.419707 0.480798 -21.00000 -1.20000
AFIX 65
C311 1 0.149842 0.341329 0.488847 -21.00000 0.06337 0.05140 =
0.04338 0.00769 -0.00428 -0.00909
AFIX 43
H311 6 0.115886 0.312690 0.519713 -21.00000 -1.20000
AFIX 65
C312 1 0.248580 0.319664 0.466802 -21.00000 0.06943 0.04889 =
0.03885 0.00274 -0.02036 -0.02675
AFIX 43
H312 6 0.282106 0.276216 0.482601 -21.00000 -1.20000
AFIX 66
PART 0
MOLE 5
C213 1 0.403111 0.002856 0.498473 10.50000 0.05715 0.04425 =
0.05070 -0.00652 -0.00478 -0.00741
AFIX 43
H213 6 0.326595 0.004917 0.496644 10.50000 -1.20000
AFIX 65
C214 1 0.468482 -0.039518 0.471583 10.50000 0.07774 0.03656 =
0.04934 -0.01096 -0.00901 -0.00795
AFIX 43
H214 6 0.436644 -0.066419 0.451375 10.50000 -1.20000
AFIX 65
C215 1 0.580437 -0.042533 0.474259 10.50000 0.07145 0.04773 =
0.04289 -0.01041 -0.00186 -0.00833
AFIX 43
H215 6 0.625115 -0.071494 0.455880 10.50000 -1.20000
AFIX 65
C216 1 0.627021 -0.003172 0.503826 10.50000 0.05715 0.04425 =
0.05070 -0.00652 -0.00478 -0.00741
AFIX 43
H216 6 0.703537 -0.005233 0.505654 10.50000 -1.20000
AFIX 65
C217 1 0.561651 0.039202 0.530717 10.50000 0.07774 0.03656 =
0.04934 -0.01096 -0.00901 -0.00795
AFIX 43
H217 6 0.593489 0.066103 0.550924 10.50000 -1.20000
AFIX 65
C218 1 0.449696 0.042217 0.528041 10.50000 0.07145 0.04773 =
0.04289 -0.01041 -0.00186 -0.00833
AFIX 43
H218 6 0.405018 0.071179 0.546419 10.50000 -1.20000
MOLE 6
PART 1
AFIX 66
C219 1 1.098188 -0.043095 0.014358 50.50000 0.06092
AFIX 43
H219 6 1.157551 -0.077041 0.023327 50.50000 -1.20000
AFIX 65
C220 1 0.999017 -0.055356 -0.004079 50.50000 0.05781
AFIX 43
H220 6 0.990601 -0.097683 -0.007711 50.50000 -1.20000
AFIX 65
C221 1 0.912161 -0.005688 -0.017202 50.50000 0.05682
AFIX 43
H221 6 0.844382 -0.014068 -0.029803 50.50000 -1.20000
AFIX 65
C222 1 0.924475 0.056243 -0.011888 50.50000 0.06092
AFIX 43
H222 6 0.865112 0.090189 -0.020857 50.50000 -1.20000
AFIX 65
C223 1 1.023645 0.068505 0.006548 50.50000 0.05781
AFIX 43
H223 6 1.032061 0.110832 0.010180 50.50000 -1.20000
AFIX 65
C224 1 1.110502 0.018837 0.019671 50.50000 0.05682
AFIX 43
H224 6 1.178281 0.027218 0.032272 50.50000 -1.20000
AFIX 66
PART 2
C319 1 1.053829 -0.060628 0.011027 -50.50000 0.04416
AFIX 43
H319 6 1.127353 -0.075200 0.023315 -50.50000 -1.20000
AFIX 65
C320 1 1.008899 0.002841 0.009459 -50.50000 0.08623
AFIX 43
H320 6 1.051715 0.031646 0.020676 -50.50000 -1.20000
AFIX 65
C321 1 0.901322 0.024162 -0.008520 -50.50000 0.04219
AFIX 43
H321 6 0.870614 0.067540 -0.009591 -50.50000 -1.20000
AFIX 65
C322 1 0.838674 -0.017984 -0.024932 -50.50000 0.10058
AFIX 43
H322 6 0.765150 -0.003411 -0.037220 -50.50000 -1.20000
AFIX 65
C323 1 0.883603 -0.081452 -0.023365 -50.50000 0.07234
AFIX 43
H323 6 0.840785 -0.110257 -0.034582 -50.50000 -1.20000
AFIX 65
C324 1 0.991180 -0.102775 -0.005386 -50.50000 0.06838
AFIX 43
H324 6 1.021886 -0.146153 -0.004315 -50.50000 -1.20000
AFIX 0
HKLF 4
REM a3 in P-1
REM R1 = 0.0440 for 30470 Fo > 4sig(Fo) and 0.0931 for all 47869 data
REM 1343 parameters refined using 64 restraints
END
WGHT 0.0369 4.4612
REM Highest difference peak 2.110, deepest hole -2.562, 1-sigma level 0.164
Q1 1 0.7235 0.7609 0.3449 11.00000 0.05 2.11
Q2 1 0.9848 0.2113 0.1535 11.00000 0.05 1.95
Q3 1 1.2364 0.1229 0.2426 11.00000 0.05 1.83
Q4 1 0.9581 0.2020 0.1873 11.00000 0.05 1.83
Q5 1 0.6442 0.7733 0.3149 11.00000 0.05 1.79
Q6 1 1.1670 0.1367 0.1637 11.00000 0.05 1.76
Q7 1 0.9138 0.6751 0.3026 11.00000 0.05 1.69
Q8 1 0.6946 0.7573 0.3783 11.00000 0.05 1.69
Q9 1 0.6595 0.7819 0.3483 11.00000 0.05 1.66
Q10 1 0.6594 0.7542 0.2908 11.00000 0.05 1.65
Q11 1 0.9402 0.6813 0.3914 11.00000 0.05 1.62
Q12 1 0.6596 0.7428 0.3654 11.00000 0.05 1.61
Q13 1 0.9139 0.2332 0.1573 11.00000 0.05 1.54
Q14 1 0.6113 0.7682 0.3375 11.00000 0.05 1.53
Q15 1 0.9004 0.2198 0.1163 11.00000 0.05 1.53
Q16 1 0.9232 0.2300 0.1222 11.00000 0.05 1.47
Q17 1 0.6833 0.7431 0.3382 11.00000 0.05 1.37
Q18 1 0.9341 0.2274 0.2029 11.00000 0.05 1.36
Q19 1 0.2064 0.5826 0.3916 11.00000 0.05 1.35
Q20 1 0.9689 0.6575 0.3736 11.00000 0.05 1.27
Q21 1 0.9306 0.6437 0.3736 11.00000 0.05 1.16
Q22 1 1.1012 0.6282 0.3609 11.00000 0.05 1.15
Q23 1 0.6611 0.3085 0.1542 11.00000 0.05 1.12
Q24 1 0.3929 0.8530 0.2919 11.00000 0.05 1.11
Q25 1 0.9190 0.6852 0.3459 11.00000 0.05 1.07
Q26 1 0.4709 0.0304 0.1990 11.00000 0.05 1.06
Q27 1 0.8836 0.1985 0.1947 11.00000 0.05 1.05
Q28 1 0.4768 0.0419 0.2546 11.00000 0.05 1.05
Q29 1 1.1772 0.1053 0.2430 11.00000 0.05 1.01
Q30 1 1.1997 0.1142 0.1475 11.00000 0.05 0.99
Q31 1 0.9405 0.1977 0.1437 11.00000 0.05 0.96
Q32 1 0.4003 0.8625 0.3479 11.00000 0.05 0.95
Q33 1 1.2850 0.1187 0.2117 11.00000 0.05 0.94
Q34 1 0.8774 0.2174 0.1472 11.00000 0.05 0.93
Q35 1 1.1582 0.3280 0.2913 11.00000 0.05 0.87
Q36 1 0.7618 0.2419 0.4139 11.00000 0.05 0.84
Q37 1 0.1994 0.5700 0.3345 11.00000 0.05 0.84
Q38 1 0.1782 0.3512 0.4668 11.00000 0.05 0.83
Q39 1 1.0010 0.6622 0.3441 11.00000 0.05 0.82
Q40 1 1.1048 0.3541 0.1914 11.00000 0.05 0.82
;
_shelx_res_checksum 96705
#######################################################################
#
# 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/.
#
# Audit and citation data items have may 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_AH169B
_database_code_depnum_ccdc_archive 'CCDC 1031069'
_audit_update_record
;
2014-10-26 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2013
#==============================================================================
# CHEMICAL DATA
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C53 H59 Au Cl N2 P3, C6 H6'
_chemical_formula_sum 'C59 H65 Au Cl N2 P3'
_chemical_formula_weight 1127.45
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'
Au Au -2.0133 8.8022 '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'
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'
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 2/c'
_space_group_name_Hall '-C 2yc'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 19.8747(5)
_cell_length_b 12.2909(5)
_cell_length_c 44.9360(14)
_cell_angle_alpha 90
_cell_angle_beta 101.502(2)
_cell_angle_gamma 90
_cell_volume 10756.4(6)
_cell_formula_units_Z 8
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 9943
_cell_measurement_theta_min 2.25
_cell_measurement_theta_max 21.79
_exptl_crystal_description plate
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.392
_exptl_crystal_F_000 4592
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.210
_exptl_crystal_size_mid 0.190
_exptl_crystal_size_min 0.050
_exptl_absorpt_coefficient_mu 2.913
_shelx_estimated_absorpt_T_min 0.580
_shelx_estimated_absorpt_T_max 0.868
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.6142
_exptl_absorpt_correction_T_max 0.7456
__exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)'
#==============================================================================
# EXPERIMENTAL DATA
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 109237
_diffrn_reflns_av_unetI/netI 0.0702
_diffrn_reflns_av_R_equivalents 0.0767
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -57
_diffrn_reflns_limit_l_max 58
_diffrn_reflns_theta_min 1.387
_diffrn_reflns_theta_max 27.493
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 1.013
_diffrn_measured_fraction_theta_full 1.014
_diffrn_reflns_Laue_measured_fraction_max 1.013
_diffrn_reflns_Laue_measured_fraction_full 1.014
_diffrn_reflns_point_group_measured_fraction_max 1.013
_diffrn_reflns_point_group_measured_fraction_full 1.014
_reflns_number_total 12314
_reflns_number_gt 9172
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker Apex V7.51A'
_computing_cell_refinement 'Bruker Apex V7.51A'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material SHELXL-2013
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
All H atoms were positioned geometrically and refined using a riding model,
with C---H = 0.98 (methyl groups), 0.99\%A (methylene groups),
1.00\%A (methine groups) or 0.95 \%A (aryl CH) and with U~iso~(H) =
1.5 times U~eq~(C) (methyl groups) or with U~iso~(H) = 1.2 times
U~eq~(C) (methylene groups, aryl CH, methine groups). Torsion angles
of all methyl groups were allowed to refine.
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^ > 2\s(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.
Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+205.6607P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 12314
_refine_ls_number_parameters 609
_refine_ls_number_restraints 42
_refine_ls_R_factor_all 0.1119
_refine_ls_R_factor_gt 0.0803
_refine_ls_wR_factor_ref 0.1528
_refine_ls_wR_factor_gt 0.1443
_refine_ls_goodness_of_fit_ref 1.253
_refine_ls_restrained_S_all 1.251
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.05449(2) 0.93867(3) 0.13851(2) 0.03967(11) Uani 1 1 d . . . . .
Cl1 Cl 0.01294(14) 1.1192(2) 0.13859(7) 0.0610(8) Uani 1 1 d . . . . .
P1 P 0.08912(11) 0.7560(2) 0.14756(5) 0.0338(5) Uani 1 1 d . . . . .
P2 P -0.03346(11) 0.81589(19) 0.11672(5) 0.0303(5) Uani 1 1 d . . . . .
P3 P 0.06473(12) 0.71519(19) 0.07918(5) 0.0341(5) Uani 1 1 d . . . . .
N1 N 0.1141(3) 0.7088(6) 0.11483(16) 0.0346(17) Uani 1 1 d . . . . .
C1 C 0.1850(4) 0.6767(8) 0.1156(2) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.2385(5) 0.7478(9) 0.1287(2) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.3065(5) 0.7191(9) 0.1285(3) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.3432 0.7655 0.1375 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3197(6) 0.6227(11) 0.1150(3) 0.074(4) Uani 1 1 d . . . . .
H4 H 0.3659 0.6043 0.1144 0.089 Uiso 1 1 calc R U . . .
C5 C 0.2678(5) 0.5521(10) 0.1023(3) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.2781 0.4855 0.0935 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1994(5) 0.5808(8) 0.1027(2) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.2250(4) 0.8504(9) 0.1441(2) 0.044(2) Uani 1 1 d . . . . .
C8 C 0.1988(4) 0.9422(9) 0.1275(2) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.1830(4) 1.0328(8) 0.1425(2) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.1641 1.0946 0.1311 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1941(5) 1.0363(11) 0.1746(3) 0.061(3) Uani 1 1 d . . . . .
C11 C 0.2222(5) 0.9445(13) 0.1902(2) 0.065(4) Uani 1 1 d . . . . .
H11 H 0.2303 0.9458 0.2117 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2389(4) 0.8531(10) 0.1765(2) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.1891(5) 0.9441(9) 0.0935(2) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.1699 0.8744 0.0852 0.073 Uiso 1 1 calc R U . . .
H13B H 0.2335 0.9561 0.0877 0.073 Uiso 1 1 calc R U . . .
H13C H 0.1575 1.0031 0.0853 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1777(7) 1.1385(11) 0.1905(3) 0.080(4) Uani 1 1 d . . . . .
H14A H 0.1294 1.1577 0.1833 0.120 Uiso 1 1 calc R U . . .
H14B H 0.2069 1.1982 0.1861 0.120 Uiso 1 1 calc R U . . .
H14C H 0.1863 1.1257 0.2124 0.120 Uiso 1 1 calc R U . . .
C15 C 0.2682(5) 0.7556(11) 0.1944(3) 0.075(4) Uani 1 1 d . . . . .
H15A H 0.3134 0.7388 0.1899 0.113 Uiso 1 1 calc R U . . .
H15B H 0.2375 0.6933 0.1889 0.113 Uiso 1 1 calc R U . . .
H15C H 0.2731 0.7708 0.2161 0.113 Uiso 1 1 calc R U . . .
C16 C 0.1479(5) 0.4936(8) 0.0899(2) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.1190(5) 0.4265(9) 0.1095(3) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.0771(6) 0.3424(9) 0.0975(3) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.0596 0.2953 0.1109 0.073 Uiso 1 1 calc R U . . .
C19 C 0.0595(6) 0.3236(9) 0.0666(3) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.0876(6) 0.3896(9) 0.0479(3) 0.068(3) Uani 1 1 d . . . . .
H20 H 0.0765 0.3769 0.0266 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1318(5) 0.4741(8) 0.0588(3) 0.049(3) Uani 1 1 d . . . . .
C22 C 0.1357(6) 0.4470(12) 0.1438(3) 0.075(4) Uani 1 1 d . . . . .
H22A H 0.1825 0.4755 0.1497 0.112 Uiso 1 1 calc R U . . .
H22B H 0.1320 0.3786 0.1545 0.112 Uiso 1 1 calc R U . . .
H22C H 0.1031 0.5001 0.1491 0.112 Uiso 1 1 calc R U . . .
C23 C 0.0112(9) 0.2311(11) 0.0544(4) 0.112(6) Uani 1 1 d . . . . .
H23A H -0.0261 0.2588 0.0386 0.168 Uiso 1 1 calc R U . . .
H23B H -0.0081 0.2000 0.0710 0.168 Uiso 1 1 calc R U . . .
H23C H 0.0365 0.1747 0.0458 0.168 Uiso 1 1 calc R U . . .
C24 C 0.1607(7) 0.5395(10) 0.0362(3) 0.072(4) Uani 1 1 d . . . . .
H24A H 0.2059 0.5106 0.0347 0.107 Uiso 1 1 calc R U . . .
H24B H 0.1654 0.6156 0.0428 0.107 Uiso 1 1 calc R U . . .
H24C H 0.1298 0.5352 0.0163 0.107 Uiso 1 1 calc R U . . .
N2A N 0.0054(14) 0.704(3) 0.1397(4) 0.030(2) Uani 0.543(8) 1 d D . P A 1
C25A C -0.0298(6) 0.6365(9) 0.1575(2) 0.030(2) Uani 0.543(8) 1 d DG . P A 1
C26A C -0.0900(7) 0.5851(11) 0.1433(2) 0.033(2) Uani 0.543(8) 1 d DG . P A 1
C27A C -0.1212(5) 0.5094(10) 0.1591(2) 0.031(3) Uani 0.543(8) 1 d DG . P A 1
H27A H -0.1623 0.4743 0.1494 0.038 Uiso 0.543(8) 1 calc R U P A 1
C28A C -0.0922(5) 0.4849(9) 0.1891(2) 0.030(2) Uani 0.543(8) 1 d DG . P A 1
H28A H -0.1135 0.4332 0.2000 0.036 Uiso 0.543(8) 1 calc R U P A 1
C29A C -0.0320(5) 0.5363(9) 0.20335(16) 0.033(2) Uani 0.543(8) 1 d DG . P A 1
H29A H -0.0122 0.5196 0.2239 0.039 Uiso 0.543(8) 1 calc R U P A 1
C30A C -0.0008(5) 0.6120(9) 0.1875(2) 0.031(3) Uani 0.543(8) 1 d DG . P A 1
C40A C 0.0536(7) 0.6803(18) 0.2071(4) 0.046(4) Uani 0.543(8) 1 d D . P A 1
C41A C 0.0414(9) 0.7858(19) 0.2125(4) 0.041(3) Uani 0.543(8) 1 d D . P A 1
C42A C 0.0887(8) 0.8522(16) 0.2323(4) 0.044(3) Uani 0.543(8) 1 d D . P A 1
H42A H 0.0783 0.9264 0.2351 0.053 Uiso 0.543(8) 1 calc R U P A 1
C43A C 0.1499(11) 0.8084(18) 0.2473(5) 0.046(4) Uani 0.543(8) 1 d D . P A 1
C44A C 0.1608(7) 0.6983(16) 0.2429(3) 0.041(3) Uani 0.543(8) 1 d D . P A 1
H44A H 0.2011 0.6650 0.2541 0.050 Uiso 0.543(8) 1 calc R U P A 1
C45A C 0.1150(10) 0.636(2) 0.2229(5) 0.044(3) Uani 0.543(8) 1 d D . P A 1
C46A C -0.0268(10) 0.8447(18) 0.1994(5) 0.046(6) Uani 0.543(8) 1 d D . P A 1
H46A H -0.0279 0.8639 0.1781 0.068 Uiso 0.543(8) 1 calc R U P A 1
H46B H -0.0302 0.9109 0.2111 0.068 Uiso 0.543(8) 1 calc R U P A 1
H46C H -0.0654 0.7965 0.2005 0.068 Uiso 0.543(8) 1 calc R U P A 1
C47A C 0.1996(10) 0.875(2) 0.2697(4) 0.070(8) Uani 0.543(8) 1 d D . P A 1
H47A H 0.2467 0.8522 0.2695 0.106 Uiso 0.543(8) 1 calc R U P A 1
H47B H 0.1903 0.8650 0.2901 0.106 Uiso 0.543(8) 1 calc R U P A 1
H47C H 0.1943 0.9525 0.2642 0.106 Uiso 0.543(8) 1 calc R U P A 1
C48A C 0.1298(11) 0.518(2) 0.2178(5) 0.063(7) Uani 0.543(8) 1 d D . P A 1
H48A H 0.1711 0.5121 0.2091 0.095 Uiso 0.543(8) 1 calc R U P A 1
H48B H 0.0908 0.4855 0.2038 0.095 Uiso 0.543(8) 1 calc R U P A 1
H48C H 0.1372 0.4789 0.2373 0.095 Uiso 0.543(8) 1 calc R U P A 1
N2B N 0.0045(17) 0.716(4) 0.1395(5) 0.030(2) Uani 0.457(8) 1 d D . P A 2
C25B C -0.0336(8) 0.6626(12) 0.1589(2) 0.030(2) Uani 0.457(8) 1 d DG . P A 2
C26B C -0.0926(8) 0.6057(13) 0.1459(2) 0.033(2) Uani 0.457(8) 1 d DG . P A 2
C27B C -0.1262(6) 0.5423(11) 0.1640(3) 0.031(3) Uani 0.457(8) 1 d DG . P A 2
H27B H -0.1665 0.5034 0.1551 0.038 Uiso 0.457(8) 1 calc R U P A 2
C28B C -0.1008(6) 0.5358(11) 0.1951(3) 0.030(2) Uani 0.457(8) 1 d DG . P A 2
H28B H -0.1238 0.4924 0.2075 0.036 Uiso 0.457(8) 1 calc R U P A 2
C29B C -0.0418(6) 0.5927(11) 0.20810(18) 0.033(2) Uani 0.457(8) 1 d DG . P A 2
H29B H -0.0245 0.5883 0.2294 0.039 Uiso 0.457(8) 1 calc R U P A 2
C30B C -0.0082(6) 0.6562(10) 0.1900(2) 0.031(3) Uani 0.457(8) 1 d DG . P A 2
C40B C 0.0422(9) 0.7361(19) 0.2078(4) 0.046(4) Uani 0.457(8) 1 d D . P A 2
C41B C 0.0237(10) 0.841(2) 0.2108(5) 0.041(3) Uani 0.457(8) 1 d D . P A 2
C42B C 0.0659(9) 0.9173(17) 0.2292(4) 0.044(3) Uani 0.457(8) 1 d D . P A 2
H42B H 0.0522 0.9913 0.2294 0.053 Uiso 0.457(8) 1 calc R U P A 2
C43B C 0.1270(9) 0.8837(18) 0.2469(4) 0.046(4) Uani 0.457(8) 1 d D . P A 2
C44B C 0.1439(12) 0.7741(18) 0.2458(6) 0.041(3) Uani 0.457(8) 1 d D . P A 2
H44B H 0.1837 0.7475 0.2590 0.050 Uiso 0.457(8) 1 calc R U P A 2
C45B C 0.1042(9) 0.703(2) 0.2259(4) 0.044(3) Uani 0.457(8) 1 d D . P A 2
C46B C -0.0464(12) 0.888(2) 0.1950(6) 0.047(7) Uani 0.457(8) 1 d D . P A 2
H46D H -0.0555 0.8684 0.1734 0.071 Uiso 0.457(8) 1 calc R U P A 2
H46E H -0.0454 0.9674 0.1971 0.071 Uiso 0.457(8) 1 calc R U P A 2
H46F H -0.0827 0.8582 0.2045 0.071 Uiso 0.457(8) 1 calc R U P A 2
C47B C 0.1704(12) 0.961(2) 0.2689(5) 0.076(10) Uani 0.457(8) 1 d D . P A 2
H47D H 0.2130 0.9767 0.2619 0.114 Uiso 0.457(8) 1 calc R U P A 2
H47E H 0.1812 0.9277 0.2891 0.114 Uiso 0.457(8) 1 calc R U P A 2
H47F H 0.1450 1.0289 0.2699 0.114 Uiso 0.457(8) 1 calc R U P A 2
C48B C 0.1262(14) 0.586(2) 0.2242(6) 0.056(9) Uani 0.457(8) 1 d D . P A 2
H48D H 0.1225 0.5650 0.2029 0.084 Uiso 0.457(8) 1 calc R U P A 2
H48E H 0.0964 0.5393 0.2337 0.084 Uiso 0.457(8) 1 calc R U P A 2
H48F H 0.1738 0.5780 0.2350 0.084 Uiso 0.457(8) 1 calc R U P A 2
C31 C -0.1334(4) 0.6213(7) 0.1136(2) 0.0304(19) Uani 1 1 d D . . . .
C32 C -0.1242(4) 0.5625(8) 0.0880(2) 0.043(2) Uani 1 1 d . . . . .
C33 C -0.1706(5) 0.5754(9) 0.0605(2) 0.051(3) Uani 1 1 d . . . . .
H33 H -0.1642 0.5364 0.0431 0.062 Uiso 1 1 calc R U . . .
C34 C -0.2262(5) 0.6447(9) 0.0586(2) 0.052(3) Uani 1 1 d . . . . .
C35 C -0.2343(5) 0.7022(8) 0.0833(2) 0.044(2) Uani 1 1 d . . . . .
H35 H -0.2723 0.7504 0.0816 0.052 Uiso 1 1 calc R U . . .
C36 C -0.1894(4) 0.6931(7) 0.1109(2) 0.034(2) Uani 1 1 d . . . . .
C37 C -0.0656(5) 0.4836(9) 0.0903(3) 0.060(3) Uani 1 1 d . . . . .
H37A H -0.0641 0.4550 0.0701 0.090 Uiso 1 1 calc R U . . .
H37B H -0.0721 0.4235 0.1038 0.090 Uiso 1 1 calc R U . . .
H37C H -0.0223 0.5210 0.0986 0.090 Uiso 1 1 calc R U . . .
C38 C -0.2778(6) 0.6509(12) 0.0279(3) 0.088(5) Uani 1 1 d . . . . .
H38A H -0.2531 0.6418 0.0112 0.132 Uiso 1 1 calc R U . . .
H38B H -0.3008 0.7217 0.0260 0.132 Uiso 1 1 calc R U . . .
H38C H -0.3120 0.5929 0.0269 0.132 Uiso 1 1 calc R U . . .
C39 C -0.2023(5) 0.7623(8) 0.1369(2) 0.050(3) Uani 1 1 d . . . . .
H39A H -0.1667 0.8184 0.1415 0.075 Uiso 1 1 calc R U . . .
H39B H -0.2011 0.7164 0.1549 0.075 Uiso 1 1 calc R U . . .
H39C H -0.2474 0.7970 0.1313 0.075 Uiso 1 1 calc R U . . .
C49 C -0.0045(4) 0.7910(7) 0.08221(18) 0.0306(19) Uani 1 1 d . . . . .
C50 C -0.0441(4) 0.8448(7) 0.05241(19) 0.034(2) Uani 1 1 d . . . . .
C51 C -0.1124(5) 0.8939(10) 0.0566(2) 0.057(3) Uani 1 1 d . . . . .
H51A H -0.1347 0.9303 0.0378 0.086 Uiso 1 1 calc R U . . .
H51B H -0.1040 0.9470 0.0732 0.086 Uiso 1 1 calc R U . . .
H51C H -0.1424 0.8360 0.0614 0.086 Uiso 1 1 calc R U . . .
C52 C -0.0579(6) 0.7620(9) 0.0267(2) 0.054(3) Uani 1 1 d . . . . .
H52A H -0.0808 0.7979 0.0079 0.081 Uiso 1 1 calc R U . . .
H52B H -0.0874 0.7039 0.0318 0.081 Uiso 1 1 calc R U . . .
H52C H -0.0143 0.7308 0.0237 0.081 Uiso 1 1 calc R U . . .
C53 C 0.0007(6) 0.9365(10) 0.0440(2) 0.067(3) Uani 1 1 d . . . . .
H53A H 0.0409 0.9052 0.0376 0.100 Uiso 1 1 calc R U . . .
H53B H 0.0158 0.9836 0.0616 0.100 Uiso 1 1 calc R U . . .
H53C H -0.0259 0.9794 0.0273 0.100 Uiso 1 1 calc R U . . .
C113 C 0.0662(8) 0.1592(14) 0.2597(5) 0.093(7) Uani 0.5 1 d G . P B 1
H113 H 0.1083 0.1201 0.2628 0.112 Uiso 0.5 1 calc R U P B 1
C114 C 0.0294(10) 0.1772(15) 0.2304(4) 0.078(6) Uani 0.5 1 d G . P B 1
H114 H 0.0463 0.1505 0.2135 0.094 Uiso 0.5 1 calc R U P B 1
C115 C -0.0322(9) 0.2343(17) 0.2260(4) 0.079(6) Uani 0.5 1 d G . P B 1
H115 H -0.0574 0.2467 0.2059 0.094 Uiso 0.5 1 calc R U P B 1
C116 C -0.0569(7) 0.2734(15) 0.2508(5) 0.093(7) Uani 0.5 1 d G . P B 1
H116 H -0.0990 0.3124 0.2477 0.112 Uiso 0.5 1 calc R U P B 1
C117 C -0.0201(10) 0.2553(14) 0.2800(4) 0.078(6) Uani 0.5 1 d G . P B 1
H117 H -0.0370 0.2820 0.2970 0.094 Uiso 0.5 1 calc R U P B 1
C118 C 0.0414(10) 0.1982(16) 0.2845(4) 0.079(6) Uani 0.5 1 d G . P B 1
H118 H 0.0666 0.1859 0.3045 0.094 Uiso 0.5 1 calc R U P B 1
C107 C 0.314(4) 0.680(4) 0.0136(17) 0.099(10) Uani 0.5 1 d G . P C 2
H107 H 0.3540 0.6432 0.0239 0.118 Uiso 0.5 1 calc R U P C 2
C108 C 0.286(4) 0.654(4) -0.0165(17) 0.100(10) Uani 0.5 1 d G . P C 2
H108 H 0.3071 0.6000 -0.0267 0.119 Uiso 0.5 1 calc R U P C 2
C109 C 0.228(4) 0.708(4) -0.0317(17) 0.101(11) Uani 0.5 1 d G . P C 2
H109 H 0.2089 0.6907 -0.0522 0.122 Uiso 0.5 1 calc R U P C 2
C110 C 0.197(4) 0.788(4) -0.0168(18) 0.099(10) Uani 0.5 1 d G . P C 2
H110 H 0.1575 0.8244 -0.0271 0.118 Uiso 0.5 1 calc R U P C 2
C111 C 0.225(4) 0.813(3) 0.0133(18) 0.100(10) Uani 0.5 1 d G . P C 2
H111 H 0.2043 0.8675 0.0235 0.119 Uiso 0.5 1 calc R U P C 2
C112 C 0.284(4) 0.759(4) 0.0285(17) 0.101(11) Uani 0.5 1 d G . P C 2
H112 H 0.3026 0.7769 0.0490 0.122 Uiso 0.5 1 calc R U P C 2
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 0.03544(18) 0.0522(2) 0.03120(18) -0.00740(19) 0.00632(13) -0.01663(19)
Cl1 0.0530(15) 0.0411(14) 0.089(2) -0.0104(14) 0.0151(15) -0.0151(12)
P1 0.0233(11) 0.0485(14) 0.0280(12) 0.0013(10) 0.0012(9) -0.0113(10)
P2 0.0262(11) 0.0391(13) 0.0252(11) -0.0003(10) 0.0039(9) -0.0088(10)
P3 0.0352(12) 0.0363(13) 0.0317(12) -0.0024(10) 0.0087(10) -0.0068(10)
N1 0.022(3) 0.047(5) 0.035(4) 0.002(3) 0.006(3) -0.003(3)
C1 0.027(5) 0.049(6) 0.046(6) 0.003(5) 0.012(4) -0.004(4)
C2 0.033(5) 0.056(6) 0.050(6) 0.003(5) 0.012(4) -0.013(5)
C3 0.028(5) 0.058(7) 0.096(9) -0.005(7) 0.022(6) -0.014(5)
C4 0.029(6) 0.088(10) 0.107(11) 0.002(8) 0.019(6) -0.004(6)
C5 0.046(6) 0.062(7) 0.093(9) 0.001(7) 0.027(6) 0.010(6)
C6 0.034(5) 0.045(6) 0.060(6) 0.006(5) 0.013(5) 0.000(4)
C7 0.018(4) 0.068(7) 0.047(6) -0.001(5) 0.010(4) -0.017(4)
C8 0.026(4) 0.052(6) 0.048(5) -0.015(5) 0.008(4) -0.026(5)
C9 0.034(5) 0.041(6) 0.055(6) -0.002(5) 0.010(4) -0.020(4)
C10 0.042(6) 0.089(9) 0.053(7) -0.022(7) 0.014(5) -0.042(6)
C11 0.035(5) 0.120(11) 0.040(6) -0.005(8) 0.007(5) -0.036(7)
C12 0.020(5) 0.069(7) 0.057(7) 0.006(6) 0.008(4) -0.020(5)
C13 0.043(5) 0.062(7) 0.042(5) -0.005(5) 0.010(4) -0.024(5)
C14 0.084(9) 0.095(10) 0.067(8) -0.039(7) 0.030(7) -0.041(8)
C15 0.033(6) 0.114(11) 0.074(8) 0.029(8) -0.001(6) -0.010(7)
C16 0.036(5) 0.038(5) 0.057(7) -0.008(5) 0.019(5) 0.002(4)
C17 0.045(6) 0.040(6) 0.080(8) 0.008(6) 0.027(6) 0.010(5)
C18 0.058(7) 0.045(7) 0.090(10) 0.011(6) 0.038(7) 0.003(5)
C19 0.075(8) 0.045(7) 0.092(10) -0.024(7) 0.036(7) -0.022(6)
C20 0.080(9) 0.055(7) 0.077(9) -0.022(6) 0.040(7) -0.015(7)
C21 0.055(6) 0.037(6) 0.064(7) -0.004(5) 0.030(6) 0.000(5)
C22 0.058(7) 0.093(10) 0.073(8) 0.014(8) 0.013(6) -0.005(7)
C23 0.149(15) 0.063(9) 0.143(15) -0.055(10) 0.075(12) -0.047(10)
C24 0.100(10) 0.060(8) 0.069(8) -0.013(6) 0.052(7) -0.016(7)
N2A 0.027(3) 0.030(6) 0.032(3) 0.013(3) 0.002(2) -0.004(3)
C25A 0.027(3) 0.030(6) 0.032(3) 0.013(3) 0.002(2) -0.004(3)
C26A 0.031(4) 0.032(6) 0.034(4) 0.004(4) 0.003(3) 0.001(4)
C27A 0.023(4) 0.032(8) 0.037(5) 0.002(5) 0.002(3) -0.006(5)
C28A 0.027(3) 0.030(6) 0.032(3) 0.013(3) 0.002(2) -0.004(3)
C29A 0.031(4) 0.032(6) 0.034(4) 0.004(4) 0.003(3) 0.001(4)
C30A 0.023(4) 0.032(8) 0.037(5) 0.002(5) 0.002(3) -0.006(5)
C40A 0.033(6) 0.073(11) 0.029(5) 0.005(8) 0.001(4) -0.021(7)
C41A 0.023(6) 0.070(10) 0.029(5) -0.002(7) -0.001(4) 0.000(6)
C42A 0.038(6) 0.061(10) 0.033(5) -0.004(7) 0.007(5) -0.011(7)
C43A 0.033(6) 0.073(11) 0.029(5) 0.005(8) 0.001(4) -0.021(7)
C44A 0.023(6) 0.070(10) 0.029(5) -0.002(7) -0.001(4) 0.000(6)
C45A 0.038(6) 0.061(10) 0.033(5) -0.004(7) 0.007(5) -0.011(7)
C46A 0.062(16) 0.052(15) 0.023(12) -0.005(11) 0.011(10) 0.016(11)
C47A 0.039(12) 0.13(2) 0.034(11) -0.008(13) -0.008(9) -0.025(13)
C48A 0.046(13) 0.083(19) 0.051(15) 0.004(13) -0.010(11) -0.008(14)
N2B 0.027(3) 0.030(6) 0.032(3) 0.013(3) 0.002(2) -0.004(3)
C25B 0.027(3) 0.030(6) 0.032(3) 0.013(3) 0.002(2) -0.004(3)
C26B 0.031(4) 0.032(6) 0.034(4) 0.004(4) 0.003(3) 0.001(4)
C27B 0.023(4) 0.032(8) 0.037(5) 0.002(5) 0.002(3) -0.006(5)
C28B 0.027(3) 0.030(6) 0.032(3) 0.013(3) 0.002(2) -0.004(3)
C29B 0.031(4) 0.032(6) 0.034(4) 0.004(4) 0.003(3) 0.001(4)
C30B 0.023(4) 0.032(8) 0.037(5) 0.002(5) 0.002(3) -0.006(5)
C40B 0.033(6) 0.073(11) 0.029(5) 0.005(8) 0.001(4) -0.021(7)
C41B 0.023(6) 0.070(10) 0.029(5) -0.002(7) -0.001(4) 0.000(6)
C42B 0.038(6) 0.061(10) 0.033(5) -0.004(7) 0.007(5) -0.011(7)
C43B 0.033(6) 0.073(11) 0.029(5) 0.005(8) 0.001(4) -0.021(7)
C44B 0.023(6) 0.070(10) 0.029(5) -0.002(7) -0.001(4) 0.000(6)
C45B 0.038(6) 0.061(10) 0.033(5) -0.004(7) 0.007(5) -0.011(7)
C46B 0.049(16) 0.07(2) 0.029(13) 0.004(15) 0.010(12) -0.001(14)
C47B 0.047(15) 0.13(3) 0.055(17) -0.033(19) 0.017(13) -0.016(17)
C48B 0.065(19) 0.07(2) 0.027(13) -0.005(16) -0.011(12) -0.011(19)
C31 0.018(4) 0.028(5) 0.042(5) 0.008(4) -0.001(4) -0.010(3)
C32 0.038(5) 0.043(5) 0.047(6) 0.002(5) 0.010(4) -0.016(5)
C33 0.062(7) 0.060(7) 0.033(5) -0.007(5) 0.011(5) -0.027(6)
C34 0.050(6) 0.064(7) 0.034(6) 0.018(5) -0.006(5) -0.031(6)
C35 0.031(5) 0.046(6) 0.049(6) 0.016(5) -0.003(4) -0.009(4)
C36 0.024(4) 0.035(5) 0.041(5) 0.007(4) 0.002(4) -0.009(4)
C37 0.045(6) 0.058(7) 0.079(8) -0.009(6) 0.018(6) -0.005(5)
C38 0.080(9) 0.116(12) 0.050(7) 0.032(7) -0.032(6) -0.030(8)
C39 0.043(6) 0.048(6) 0.060(7) -0.003(5) 0.015(5) 0.000(5)
C49 0.032(4) 0.037(5) 0.023(4) 0.001(4) 0.005(3) -0.011(4)
C50 0.037(5) 0.037(5) 0.026(4) 0.004(4) 0.003(4) -0.003(4)
C51 0.057(6) 0.083(8) 0.031(5) 0.020(5) 0.003(5) 0.015(6)
C52 0.065(7) 0.062(7) 0.030(5) -0.004(5) -0.003(5) 0.003(6)
C53 0.069(7) 0.074(8) 0.053(7) 0.027(6) 0.001(6) -0.016(7)
C113 0.063(12) 0.107(17) 0.106(17) -0.016(14) 0.010(12) 0.016(11)
C114 0.065(11) 0.076(15) 0.095(16) -0.023(11) 0.017(11) 0.001(9)
C115 0.075(12) 0.064(16) 0.089(18) -0.003(11) -0.003(11) 0.008(11)
C116 0.063(12) 0.107(17) 0.106(17) -0.016(14) 0.010(12) 0.016(11)
C117 0.065(11) 0.076(15) 0.095(16) -0.023(11) 0.017(11) 0.001(9)
C118 0.075(12) 0.064(16) 0.089(18) -0.003(11) -0.003(11) 0.008(11)
C107 0.09(2) 0.06(3) 0.15(3) -0.02(2) 0.033(19) -0.02(2)
C108 0.15(3) 0.05(3) 0.12(2) -0.03(2) 0.082(18) -0.02(2)
C109 0.17(4) 0.03(3) 0.10(2) -0.02(2) 0.04(2) -0.04(2)
C110 0.09(2) 0.06(3) 0.15(3) -0.02(2) 0.033(19) -0.02(2)
C111 0.15(3) 0.05(3) 0.12(2) -0.03(2) 0.082(18) -0.02(2)
C112 0.17(4) 0.03(3) 0.10(2) -0.02(2) 0.04(2) -0.04(2)
#==============================================================================
# MOLECULAR GEOMETRY
_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 P1 2.359(3) . ?
Au1 Cl1 2.368(3) . ?
Au1 P2 2.368(2) . ?
P1 N2B 1.72(2) . ?
P1 N1 1.743(8) . ?
P1 N2A 1.753(19) . ?
P1 P2 2.655(3) . ?
P2 N2B 1.68(4) . ?
P2 C49 1.785(8) . ?
P2 N2A 1.80(3) . ?
P3 C49 1.690(9) . ?
P3 N1 1.706(7) . ?
N1 C1 1.456(11) . ?
C1 C6 1.370(13) . ?
C1 C2 1.412(13) . ?
C2 C3 1.398(13) . ?
C2 C7 1.487(14) . ?
C3 C4 1.380(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(13) . ?
C5 H5 0.9500 . ?
C6 C16 1.513(13) . ?
C7 C8 1.395(14) . ?
C7 C12 1.427(14) . ?
C8 C9 1.369(13) . ?
C8 C13 1.505(12) . ?
C9 C10 1.415(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(17) . ?
C10 C14 1.512(16) . ?
C11 C12 1.354(16) . ?
C11 H11 0.9500 . ?
C12 C15 1.495(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.393(14) . ?
C16 C17 1.409(14) . ?
C17 C18 1.368(15) . ?
C17 C22 1.531(15) . ?
C18 C19 1.382(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(16) . ?
C19 C23 1.519(16) . ?
C20 C21 1.385(14) . ?
C20 H20 0.9500 . ?
C21 C24 1.497(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2A C25A 1.426(9) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A C31 1.505(10) . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C40A 1.505(15) . ?
C40A C41A 1.35(2) . ?
C40A C45A 1.39(2) . ?
C41A C42A 1.416(18) . ?
C41A C46A 1.55(2) . ?
C42A C43A 1.38(2) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.39(3) . ?
C43A C47A 1.51(2) . ?
C44A C45A 1.38(2) . ?
C44A H44A 0.9500 . ?
C45A C48A 1.51(3) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
N2B C25B 1.426(10) . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B C31 1.527(10) . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C40B 1.513(15) . ?
C40B C41B 1.35(2) . ?
C40B C45B 1.40(2) . ?
C41B C42B 1.416(18) . ?
C41B C46B 1.54(2) . ?
C42B C43B 1.38(2) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.39(3) . ?
C43B C47B 1.51(2) . ?
C44B C45B 1.38(2) . ?
C44B H44B 0.9500 . ?
C45B C48B 1.51(3) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C31 C32 1.402(12) . ?
C31 C36 1.407(11) . ?
C32 C33 1.394(13) . ?
C32 C37 1.503(14) . ?
C33 C34 1.384(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.350(14) . ?
C34 C38 1.551(13) . ?
C35 C36 1.380(12) . ?
C35 H35 0.9500 . ?
C36 C39 1.510(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C49 C50 1.559(11) . ?
C50 C52 1.525(12) . ?
C50 C53 1.531(13) . ?
C50 C51 1.531(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.3900 . ?
C116 H116 0.9500 . ?
C117 C118 1.3900 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
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
P1 Au1 Cl1 168.87(10) . . ?
P1 Au1 P2 68.34(8) . . ?
Cl1 Au1 P2 111.64(9) . . ?
N2B P1 N1 99.2(13) . . ?
N1 P1 N2A 97.3(11) . . ?
N2B P1 Au1 89.7(16) . . ?
N1 P1 Au1 107.1(3) . . ?
N2A P1 Au1 94.7(13) . . ?
N2B P1 P2 38.0(12) . . ?
N1 P1 P2 92.2(2) . . ?
N2A P1 P2 42.4(10) . . ?
Au1 P1 P2 55.99(7) . . ?
N2B P2 C49 102.8(14) . . ?
C49 P2 N2A 101.1(11) . . ?
N2B P2 Au1 90.4(9) . . ?
C49 P2 Au1 97.4(3) . . ?
N2A P2 Au1 93.1(7) . . ?
N2B P2 P1 39.1(7) . . ?
C49 P2 P1 89.1(3) . . ?
N2A P2 P1 41.0(6) . . ?
Au1 P2 P1 55.67(7) . . ?
C49 P3 N1 106.0(4) . . ?
C1 N1 P3 114.1(6) . . ?
C1 N1 P1 120.4(6) . . ?
P3 N1 P1 124.7(4) . . ?
C6 C1 C2 120.4(9) . . ?
C6 C1 N1 120.4(8) . . ?
C2 C1 N1 119.2(9) . . ?
C3 C2 C1 119.3(10) . . ?
C3 C2 C7 118.8(9) . . ?
C1 C2 C7 121.8(8) . . ?
C4 C3 C2 119.3(10) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.9(10) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.8(11) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 120.3(10) . . ?
C1 C6 C16 126.0(8) . . ?
C5 C6 C16 113.6(9) . . ?
C8 C7 C12 120.1(10) . . ?
C8 C7 C2 121.4(9) . . ?
C12 C7 C2 118.5(10) . . ?
C9 C8 C7 119.6(9) . . ?
C9 C8 C13 119.4(10) . . ?
C7 C8 C13 120.9(9) . . ?
C8 C9 C10 121.3(10) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.2(11) . . ?
C11 C10 C14 122.6(11) . . ?
C9 C10 C14 120.2(12) . . ?
C12 C11 C10 123.8(11) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C7 117.9(11) . . ?
C11 C12 C15 121.7(11) . . ?
C7 C12 C15 120.4(11) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.1(9) . . ?
C21 C16 C6 120.4(9) . . ?
C17 C16 C6 120.4(9) . . ?
C18 C17 C16 119.3(11) . . ?
C18 C17 C22 120.8(11) . . ?
C16 C17 C22 119.9(10) . . ?
C17 C18 C19 122.2(11) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.9(11) . . ?
C20 C19 C23 121.9(13) . . ?
C18 C19 C23 120.2(12) . . ?
C19 C20 C21 122.3(12) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 119.1(10) . . ?
C20 C21 C24 117.7(11) . . ?
C16 C21 C24 123.1(10) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25A N2A P1 130.7(12) . . ?
C25A N2A P2 124(2) . . ?
P1 N2A P2 96.6(10) . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A N2A 118.6(7) . . ?
C30A C25A N2A 121.0(7) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A C31 114.6(8) . . ?
C25A C26A C31 124.2(8) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A C40A 114.6(7) . . ?
C25A C30A C40A 123.9(8) . . ?
C41A C40A C45A 116.9(16) . . ?
C41A C40A C30A 120.4(14) . . ?
C45A C40A C30A 122.3(19) . . ?
C40A C41A C42A 123.1(17) . . ?
C40A C41A C46A 123.8(13) . . ?
C42A C41A C46A 113.0(18) . . ?
C43A C42A C41A 119.5(18) . . ?
C43A C42A H42A 120.2 . . ?
C41A C42A H42A 120.2 . . ?
C42A C43A C44A 117.2(15) . . ?
C42A C43A C47A 121(2) . . ?
C44A C43A C47A 121.8(19) . . ?
C45A C44A C43A 122.2(18) . . ?
C45A C44A H44A 118.9 . . ?
C43A C44A H44A 118.9 . . ?
C44A C45A C40A 121(2) . . ?
C44A C45A C48A 120.7(17) . . ?
C40A C45A C48A 118.4(18) . . ?
C41A C46A H46A 109.5 . . ?
C41A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C41A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C43A C47A H47A 109.5 . . ?
C43A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C43A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C25B N2B P2 119(3) . . ?
C25B N2B P1 128.3(13) . . ?
P2 N2B P1 102.9(12) . . ?
C26B C25B C30B 120.0 . . ?
C26B C25B N2B 118.9(8) . . ?
C30B C25B N2B 120.7(8) . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B C31 113.6(9) . . ?
C25B C26B C31 125.4(9) . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B C40B 113.6(9) . . ?
C25B C30B C40B 124.2(9) . . ?
C41B C40B C45B 116.5(17) . . ?
C41B C40B C30B 120.4(15) . . ?
C45B C40B C30B 122.2(19) . . ?
C40B C41B C42B 123.4(18) . . ?
C40B C41B C46B 123.5(14) . . ?
C42B C41B C46B 113.1(19) . . ?
C43B C42B C41B 119.4(19) . . ?
C43B C42B H42B 120.3 . . ?
C41B C42B H42B 120.3 . . ?
C42B C43B C44B 117.4(15) . . ?
C42B C43B C47B 121(2) . . ?
C44B C43B C47B 122(2) . . ?
C45B C44B C43B 121.8(19) . . ?
C45B C44B H44B 119.1 . . ?
C43B C44B H44B 119.1 . . ?
C44B C45B C40B 121(2) . . ?
C44B C45B C48B 120.1(17) . . ?
C40B C45B C48B 118.7(19) . . ?
C41B C46B H46D 109.5 . . ?
C41B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C41B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43B C47B H47D 109.5 . . ?
C43B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C43B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C32 C31 C36 118.8(8) . . ?
C32 C31 C26A 115.6(9) . . ?
C36 C31 C26A 124.5(10) . . ?
C32 C31 C26B 125.8(10) . . ?
C36 C31 C26B 115.0(10) . . ?
C33 C32 C31 119.8(9) . . ?
C33 C32 C37 120.1(10) . . ?
C31 C32 C37 120.1(8) . . ?
C34 C33 C32 120.2(10) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.8(9) . . ?
C35 C34 C38 122.7(11) . . ?
C33 C34 C38 117.5(11) . . ?
C34 C35 C36 122.2(10) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 119.2(9) . . ?
C35 C36 C39 118.2(9) . . ?
C31 C36 C39 122.6(8) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C50 C49 P3 116.4(6) . . ?
C50 C49 P2 118.6(6) . . ?
P3 C49 P2 125.0(5) . . ?
C52 C50 C53 109.2(8) . . ?
C52 C50 C51 109.1(8) . . ?
C53 C50 C51 108.3(9) . . ?
C52 C50 C49 110.6(7) . . ?
C53 C50 C49 107.8(7) . . ?
C51 C50 C49 111.7(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 H113 120.0 . . ?
C118 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 H118 120.0 . . ?
C113 C118 H118 120.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 H107 120.0 . . ?
C112 C107 H107 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
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
C49 P3 N1 C1 -161.9(6) . . . . ?
C49 P3 N1 P1 8.1(6) . . . . ?
N2B P1 N1 C1 -151.6(15) . . . . ?
N2A P1 N1 C1 -146.9(13) . . . . ?
Au1 P1 N1 C1 115.9(6) . . . . ?
P2 P1 N1 C1 170.9(7) . . . . ?
N2B P1 N1 P3 39.0(14) . . . . ?
N2A P1 N1 P3 43.7(12) . . . . ?
Au1 P1 N1 P3 -53.5(5) . . . . ?
P2 P1 N1 P3 1.5(5) . . . . ?
P3 N1 C1 C6 -56.4(11) . . . . ?
P1 N1 C1 C6 133.1(8) . . . . ?
P3 N1 C1 C2 120.8(8) . . . . ?
P1 N1 C1 C2 -49.7(11) . . . . ?
C6 C1 C2 C3 -0.2(15) . . . . ?
N1 C1 C2 C3 -177.5(9) . . . . ?
C6 C1 C2 C7 -177.4(9) . . . . ?
N1 C1 C2 C7 5.3(14) . . . . ?
C1 C2 C3 C4 1.0(17) . . . . ?
C7 C2 C3 C4 178.3(11) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C2 C1 C6 C5 -0.1(15) . . . . ?
N1 C1 C6 C5 177.2(9) . . . . ?
C2 C1 C6 C16 175.4(9) . . . . ?
N1 C1 C6 C16 -7.4(15) . . . . ?
C4 C5 C6 C1 -0.4(17) . . . . ?
C4 C5 C6 C16 -176.3(11) . . . . ?
C3 C2 C7 C8 106.1(11) . . . . ?
C1 C2 C7 C8 -76.7(12) . . . . ?
C3 C2 C7 C12 -74.5(12) . . . . ?
C1 C2 C7 C12 102.7(11) . . . . ?
C12 C7 C8 C9 -3.5(12) . . . . ?
C2 C7 C8 C9 175.9(8) . . . . ?
C12 C7 C8 C13 175.1(7) . . . . ?
C2 C7 C8 C13 -5.5(12) . . . . ?
C7 C8 C9 C10 1.5(13) . . . . ?
C13 C8 C9 C10 -177.1(8) . . . . ?
C8 C9 C10 C11 0.5(13) . . . . ?
C8 C9 C10 C14 178.6(9) . . . . ?
C9 C10 C11 C12 -0.3(14) . . . . ?
C14 C10 C11 C12 -178.4(9) . . . . ?
C10 C11 C12 C7 -1.6(14) . . . . ?
C10 C11 C12 C15 -179.2(9) . . . . ?
C8 C7 C12 C11 3.6(12) . . . . ?
C2 C7 C12 C11 -175.8(8) . . . . ?
C8 C7 C12 C15 -178.8(8) . . . . ?
C2 C7 C12 C15 1.8(12) . . . . ?
C1 C6 C16 C21 111.1(12) . . . . ?
C5 C6 C16 C21 -73.2(12) . . . . ?
C1 C6 C16 C17 -72.9(14) . . . . ?
C5 C6 C16 C17 102.8(11) . . . . ?
C21 C16 C17 C18 1.5(14) . . . . ?
C6 C16 C17 C18 -174.5(9) . . . . ?
C21 C16 C17 C22 -179.5(9) . . . . ?
C6 C16 C17 C22 4.4(14) . . . . ?
C16 C17 C18 C19 -3.0(16) . . . . ?
C22 C17 C18 C19 178.1(11) . . . . ?
C17 C18 C19 C20 2.6(18) . . . . ?
C17 C18 C19 C23 -178.2(12) . . . . ?
C18 C19 C20 C21 -0.9(19) . . . . ?
C23 C19 C20 C21 -180.0(12) . . . . ?
C19 C20 C21 C16 -0.5(17) . . . . ?
C19 C20 C21 C24 178.7(11) . . . . ?
C17 C16 C21 C20 0.1(15) . . . . ?
C6 C16 C21 C20 176.2(9) . . . . ?
C17 C16 C21 C24 -179.0(10) . . . . ?
C6 C16 C21 C24 -2.9(15) . . . . ?
N2B P1 N2A C25A -121(19) . . . . ?
N1 P1 N2A C25A 127(3) . . . . ?
Au1 P1 N2A C25A -125(3) . . . . ?
P2 P1 N2A C25A -148(5) . . . . ?
N2B P1 N2A P2 27(15) . . . . ?
N1 P1 N2A P2 -85.2(14) . . . . ?
Au1 P1 N2A P2 22.7(13) . . . . ?
N2B P2 N2A C25A 101(37) . . . . ?
C49 P2 N2A C25A -134(2) . . . . ?
Au1 P2 N2A C25A 128(2) . . . . ?
P1 P2 N2A C25A 151(3) . . . . ?
N2B P2 N2A P1 -50(34) . . . . ?
C49 P2 N2A P1 75.6(14) . . . . ?
Au1 P2 N2A P1 -22.6(13) . . . . ?
P1 N2A C25A C26A -165(2) . . . . ?
P2 N2A C25A C26A 55(3) . . . . ?
P1 N2A C25A C30A 8(4) . . . . ?
P2 N2A C25A C30A -132.6(14) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
N2A C25A C26A C27A 172.5(19) . . . . ?
C30A C25A C26A C31 166.7(13) . . . . ?
N2A C25A C26A C31 -21(2) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C31 C26A C27A C28A -167.9(12) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C28A C29A C30A C40A 166.3(12) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
N2A C25A C30A C29A -172(2) . . . . ?
C26A C25A C30A C40A -165.0(13) . . . . ?
N2A C25A C30A C40A 23(2) . . . . ?
C29A C30A C40A C41A -106.8(18) . . . . ?
C25A C30A C40A C41A 59(2) . . . . ?
C29A C30A C40A C45A 66(2) . . . . ?
C25A C30A C40A C45A -128.1(18) . . . . ?
C45A C40A C41A C42A 2(3) . . . . ?
C30A C40A C41A C42A 175.8(16) . . . . ?
C45A C40A C41A C46A -174(2) . . . . ?
C30A C40A C41A C46A -1(3) . . . . ?
C40A C41A C42A C43A -1(3) . . . . ?
C46A C41A C42A C43A 176(2) . . . . ?
C41A C42A C43A C44A -2(3) . . . . ?
C41A C42A C43A C47A -177(2) . . . . ?
C42A C43A C44A C45A 4(3) . . . . ?
C47A C43A C44A C45A 179(2) . . . . ?
C43A C44A C45A C40A -3(4) . . . . ?
C43A C44A C45A C48A 178(2) . . . . ?
C41A C40A C45A C44A 0(3) . . . . ?
C30A C40A C45A C44A -173.7(17) . . . . ?
C41A C40A C45A C48A 179(2) . . . . ?
C30A C40A C45A C48A 6(3) . . . . ?
C49 P2 N2B C25B -139(2) . . . . ?
N2A P2 N2B C25B -85(34) . . . . ?
Au1 P2 N2B C25B 123(2) . . . . ?
P1 P2 N2B C25B 148(4) . . . . ?
C49 P2 N2B P1 72.3(19) . . . . ?
N2A P2 N2B P1 127(37) . . . . ?
Au1 P2 N2B P1 -25.4(18) . . . . ?
N1 P1 N2B C25B 134(4) . . . . ?
N2A P1 N2B C25B 66(13) . . . . ?
Au1 P1 N2B C25B -119(4) . . . . ?
P2 P1 N2B C25B -144(6) . . . . ?
N1 P1 N2B P2 -82(2) . . . . ?
N2A P1 N2B P2 -150(18) . . . . ?
Au1 P1 N2B P2 25.6(18) . . . . ?
P2 N2B C25B C26B 62(3) . . . . ?
P1 N2B C25B C26B -159(3) . . . . ?
P2 N2B C25B C30B -125.7(16) . . . . ?
P1 N2B C25B C30B 14(5) . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?
N2B C25B C26B C27B 172(2) . . . . ?
C30B C25B C26B C31 168.1(16) . . . . ?
N2B C25B C26B C31 -19(3) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C31 C26B C27B C28B -169.4(14) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C25B 0.0 . . . . ?
C28B C29B C30B C40B 164.0(13) . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
N2B C25B C30B C29B -172(2) . . . . ?
C26B C25B C30B C40B -162.2(14) . . . . ?
N2B C25B C30B C40B 25(3) . . . . ?
C29B C30B C40B C41B -97(2) . . . . ?
C25B C30B C40B C41B 66(2) . . . . ?
C29B C30B C40B C45B 71(2) . . . . ?
C25B C30B C40B C45B -125.3(18) . . . . ?
C45B C40B C41B C42B 5(4) . . . . ?
C30B C40B C41B C42B 174.2(18) . . . . ?
C45B C40B C41B C46B -174(2) . . . . ?
C30B C40B C41B C46B -4(4) . . . . ?
C40B C41B C42B C43B -5(4) . . . . ?
C46B C41B C42B C43B 174(2) . . . . ?
C41B C42B C43B C44B 0(3) . . . . ?
C41B C42B C43B C47B -175(2) . . . . ?
C42B C43B C44B C45B 5(4) . . . . ?
C47B C43B C44B C45B 180(2) . . . . ?
C43B C44B C45B C40B -6(4) . . . . ?
C43B C44B C45B C48B 177(3) . . . . ?
C41B C40B C45B C44B 0(3) . . . . ?
C30B C40B C45B C44B -169(2) . . . . ?
C41B C40B C45B C48B 178(2) . . . . ?
C30B C40B C45B C48B 9(3) . . . . ?
C27A C26A C31 C32 -92.8(10) . . . . ?
C25A C26A C31 C32 99.9(9) . . . . ?
C27A C26A C31 C36 74.8(11) . . . . ?
C25A C26A C31 C36 -92.6(11) . . . . ?
C27A C26A C31 C26B 105(6) . . . . ?
C25A C26A C31 C26B -62(5) . . . . ?
C27B C26B C31 C32 -98.8(11) . . . . ?
C25B C26B C31 C32 92.5(12) . . . . ?
C27B C26B C31 C36 73.9(11) . . . . ?
C25B C26B C31 C36 -94.9(11) . . . . ?
C27B C26B C31 C26A -79(6) . . . . ?
C25B C26B C31 C26A 113(6) . . . . ?
C36 C31 C32 C33 -0.6(12) . . . . ?
C26A C31 C32 C33 167.7(9) . . . . ?
C26B C31 C32 C33 171.8(10) . . . . ?
C36 C31 C32 C37 -178.9(8) . . . . ?
C26A C31 C32 C37 -10.6(12) . . . . ?
C26B C31 C32 C37 -6.4(14) . . . . ?
C31 C32 C33 C34 -0.9(14) . . . . ?
C37 C32 C33 C34 177.4(9) . . . . ?
C32 C33 C34 C35 1.7(14) . . . . ?
C32 C33 C34 C38 -177.1(9) . . . . ?
C33 C34 C35 C36 -1.0(14) . . . . ?
C38 C34 C35 C36 177.6(9) . . . . ?
C34 C35 C36 C31 -0.4(13) . . . . ?
C34 C35 C36 C39 178.9(9) . . . . ?
C32 C31 C36 C35 1.2(12) . . . . ?
C26A C31 C36 C35 -166.0(9) . . . . ?
C26B C31 C36 C35 -172.0(9) . . . . ?
C32 C31 C36 C39 -178.1(8) . . . . ?
C26A C31 C36 C39 14.7(13) . . . . ?
C26B C31 C36 C39 8.7(12) . . . . ?
N1 P3 C49 C50 158.6(6) . . . . ?
N1 P3 C49 P2 -19.8(6) . . . . ?
N2B P2 C49 C50 162.7(10) . . . . ?
N2A P2 C49 C50 160.2(8) . . . . ?
Au1 P2 C49 C50 -105.2(6) . . . . ?
P1 P2 C49 C50 -160.4(6) . . . . ?
N2B P2 C49 P3 -18.9(10) . . . . ?
N2A P2 C49 P3 -21.5(8) . . . . ?
Au1 P2 C49 P3 73.2(5) . . . . ?
P1 P2 C49 P3 18.0(5) . . . . ?
P3 C49 C50 C52 48.0(9) . . . . ?
P2 C49 C50 C52 -133.5(7) . . . . ?
P3 C49 C50 C53 -71.3(9) . . . . ?
P2 C49 C50 C53 107.2(8) . . . . ?
P3 C49 C50 C51 169.8(7) . . . . ?
P2 C49 C50 C51 -11.7(10) . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C113 0.0 . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
_refine_diff_density_max 1.279
_refine_diff_density_min -1.852
_refine_diff_density_rms 0.135
_shelxl_version_number 2013-4
_shelx_res_file
;
TITL p-1 in C2/c
CELL 0.71073 19.8747 12.2909 44.9360 90.000 101.502 90.000
ZERR 8.00 0.0005 0.0005 0.0014 0.000 0.002 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H AU CL N P
UNIT 472 520 8 8 16 24
MERG 2
OMIT -3.00 55.00
OMIT 0 0 2
OMIT 7 9 1
OMIT -3 11 10
OMIT -2 6 6
OMIT 0 10 11
OMIT -8 8 3
TWIN -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 0.00 1.00 2
EQIV $1 -x, +y, 1/2-z
EQIV $2 1/2-x, 3/2-y, -z
SADI 0.01 C26a C31 C26b C31
FREE C107 C107_$2
FREE C107 C108_$2
FREE C107 C109_$2
FREE C107 C110_$2
FREE C107 C111_$2
FREE C107 C112_$2
FREE C107 C107_$2
FREE C108 C108_$2
FREE C108 C109_$2
FREE C108 C110_$2
FREE C108 C111_$2
FREE C108 C112_$2
FREE C109 C107_$2
FREE C109 C108_$2
FREE C109 C109_$2
FREE C109 C110_$2
FREE C109 C111_$2
FREE C109 C112_$2
FREE C110 C107_$2
FREE C110 C108_$2
FREE C110 C109_$2
FREE C110 C110_$2
FREE C110 C111_$2
FREE C110 C112_$2
FREE C111 C107_$2
FREE C111 C108_$2
FREE C111 C109_$2
FREE C111 C110_$2
FREE C111 C111_$2
FREE C111 C112_$2
FREE C112 C107_$2
FREE C112 C108_$2
FREE C112 C109_$2
FREE C112 C110_$2
FREE C112 C111_$2
FREE C112 C112_$2
FREE C113 C113_$1
FREE C113 C114_$1
FREE C113 C115_$1
FREE C113 C116_$1
FREE C113 C117_$1
FREE C113 C118_$1
FREE C114 C113_$1
FREE C114 C114_$1
FREE C114 C115_$1
FREE C114 C116_$1
FREE C114 C117_$1
FREE C114 C118_$1
FREE C115 C113_$1
FREE C115 C114_$1
FREE C115 C115_$1
FREE C115 C116_$1
FREE C115 C117_$1
FREE C115 C118_$1
FREE C116 C113_$1
FREE C116 C114_$1
FREE C116 C115_$1
FREE C116 C116_$1
FREE C116 C117_$1
FREE C116 C118_$1
FREE C117 C113_$1
FREE C117 C114_$1
FREE C117 C115_$1
FREE C117 C116_$1
FREE C117 C117_$1
FREE C117 C118_$1
FREE C118 C113_$1
FREE C118 C114_$1
FREE C118 C115_$1
FREE C118 C116_$1
FREE C118 C117_$1
FREE C118 C118_$1
EADP C113 C116
EADP C114 C117
EADP C115 C118
EADP C107 C110
EADP C108 C111
EADP C109 C112
EADP N2A N2B C25A C25B C28A C28B
EADP C26A C26B C29A C29B
EADP C27A C27B C30A C30B
EADP C40A C40B C43A C43B
EADP C41A C41B C44A C44B
EADP C42A C42B C45A C45B
FMAP 2
PLAN 50
SIZE 0.050 0.190 0.210
ACTA
BOND $H
CONF
LIST 6
L.S. 16
TEMP -99.96
WGHT 0.000000 205.660721
BASF 0.01498
FVAR 0.02579 0.54314
AU1 3 0.054486 0.938666 0.138509 11.00000 0.03544 0.05223 =
0.03120 -0.00740 0.00632 -0.01663
CL1 4 0.012943 1.119175 0.138586 11.00000 0.05298 0.04107 =
0.08927 -0.01044 0.01506 -0.01507
P1 6 0.089120 0.756044 0.147562 11.00000 0.02328 0.04854 =
0.02803 0.00130 0.00119 -0.01125
P2 6 -0.033464 0.815893 0.116725 11.00000 0.02622 0.03908 =
0.02520 -0.00033 0.00394 -0.00877
P3 6 0.064726 0.715194 0.079176 11.00000 0.03517 0.03625 =
0.03165 -0.00237 0.00868 -0.00682
N1 5 0.114113 0.708751 0.114833 11.00000 0.02210 0.04740 =
0.03455 0.00157 0.00607 -0.00300
C1 1 0.184966 0.676686 0.115629 11.00000 0.02728 0.04904 =
0.04633 0.00296 0.01250 -0.00415
C2 1 0.238526 0.747804 0.128724 11.00000 0.03255 0.05611 =
0.05038 0.00333 0.01194 -0.01264
C3 1 0.306480 0.719085 0.128450 11.00000 0.02793 0.05779 =
0.09629 -0.00517 0.02165 -0.01378
AFIX 43
H3 2 0.343155 0.765480 0.137451 11.00000 -1.20000
AFIX 0
C4 1 0.319717 0.622665 0.114972 11.00000 0.02949 0.08850 =
0.10663 0.00231 0.01883 -0.00351
AFIX 43
H4 2 0.365873 0.604289 0.114403 11.00000 -1.20000
AFIX 0
C5 1 0.267828 0.552148 0.102293 11.00000 0.04553 0.06189 =
0.09255 0.00123 0.02732 0.00991
AFIX 43
H5 2 0.278089 0.485505 0.093456 11.00000 -1.20000
AFIX 0
C6 1 0.199407 0.580756 0.102690 11.00000 0.03370 0.04457 =
0.05992 0.00611 0.01264 -0.00004
C7 1 0.225012 0.850378 0.144092 11.00000 0.01814 0.06832 =
0.04740 -0.00118 0.00985 -0.01723
C8 1 0.198766 0.942234 0.127527 11.00000 0.02561 0.05230 =
0.04765 -0.01466 0.00827 -0.02624
C9 1 0.182964 1.032815 0.142476 11.00000 0.03384 0.04058 =
0.05546 -0.00169 0.01018 -0.02042
AFIX 43
H9 2 0.164103 1.094575 0.131078 11.00000 -1.20000
AFIX 0
C10 1 0.194150 1.036341 0.174560 11.00000 0.04192 0.08889 =
0.05264 -0.02231 0.01380 -0.04188
C11 1 0.222237 0.944517 0.190182 11.00000 0.03521 0.11956 =
0.04010 -0.00457 0.00662 -0.03637
AFIX 43
H11 2 0.230272 0.945840 0.211740 11.00000 -1.20000
AFIX 0
C12 1 0.238876 0.853053 0.176480 11.00000 0.02018 0.06949 =
0.05682 0.00594 0.00848 -0.01979
C13 1 0.189082 0.944144 0.093453 11.00000 0.04319 0.06158 =
0.04157 -0.00478 0.00965 -0.02358
AFIX 137
H13A 2 0.169926 0.874448 0.085184 11.00000 -1.50000
H13B 2 0.233498 0.956148 0.087661 11.00000 -1.50000
H13C 2 0.157514 1.003080 0.085322 11.00000 -1.50000
AFIX 0
C14 1 0.177733 1.138452 0.190482 11.00000 0.08370 0.09530 =
0.06684 -0.03876 0.02990 -0.04149
AFIX 137
H14A 2 0.129369 1.157650 0.183271 11.00000 -1.50000
H14B 2 0.206897 1.198171 0.186051 11.00000 -1.50000
H14C 2 0.186292 1.125712 0.212444 11.00000 -1.50000
AFIX 0
C15 1 0.268238 0.755605 0.194368 11.00000 0.03287 0.11382 =
0.07402 0.02921 -0.00076 -0.00996
AFIX 137
H15A 2 0.313376 0.738806 0.189876 11.00000 -1.50000
H15B 2 0.237505 0.693307 0.188855 11.00000 -1.50000
H15C 2 0.273085 0.770811 0.216101 11.00000 -1.50000
AFIX 0
C16 1 0.147950 0.493567 0.089907 11.00000 0.03614 0.03789 =
0.05729 -0.00765 0.01879 0.00234
C17 1 0.119023 0.426496 0.109480 11.00000 0.04543 0.04037 =
0.07982 0.00804 0.02655 0.01000
C18 1 0.077130 0.342413 0.097529 11.00000 0.05766 0.04483 =
0.08987 0.01066 0.03796 0.00346
AFIX 43
H18 2 0.059552 0.295349 0.110918 11.00000 -1.20000
AFIX 0
C19 1 0.059525 0.323646 0.066630 11.00000 0.07539 0.04514 =
0.09155 -0.02389 0.03588 -0.02184
C20 1 0.087624 0.389559 0.047861 11.00000 0.08050 0.05517 =
0.07723 -0.02153 0.04032 -0.01499
AFIX 43
H20 2 0.076477 0.376945 0.026587 11.00000 -1.20000
AFIX 0
C21 1 0.131788 0.474117 0.058757 11.00000 0.05527 0.03653 =
0.06399 -0.00419 0.03035 -0.00018
C22 1 0.135652 0.447034 0.143770 11.00000 0.05806 0.09252 =
0.07289 0.01391 0.01278 -0.00469
AFIX 137
H22A 2 0.182475 0.475521 0.149656 11.00000 -1.50000
H22B 2 0.131982 0.378641 0.154543 11.00000 -1.50000
H22C 2 0.103142 0.500087 0.149059 11.00000 -1.50000
AFIX 0
C23 1 0.011165 0.231077 0.054431 11.00000 0.14909 0.06335 =
0.14344 -0.05459 0.07492 -0.04678
AFIX 137
H23A 2 -0.026101 0.258826 0.038608 11.00000 -1.50000
H23B 2 -0.008114 0.199954 0.070989 11.00000 -1.50000
H23C 2 0.036518 0.174745 0.045828 11.00000 -1.50000
AFIX 0
C24 1 0.160736 0.539516 0.036172 11.00000 0.10044 0.05951 =
0.06905 -0.01313 0.05176 -0.01623
AFIX 137
H24A 2 0.205891 0.510616 0.034665 11.00000 -1.50000
H24B 2 0.165448 0.615599 0.042783 11.00000 -1.50000
H24C 2 0.129824 0.535156 0.016278 11.00000 -1.50000
AFIX 0
PART 1
SAME 0.01 N2B > C48B
N2A 5 0.005367 0.703722 0.139717 21.00000 0.02720 0.03025 =
0.03159 0.01292 0.00163 -0.00432
AFIX 66
C25A 1 -0.029803 0.636468 0.157513 21.00000 0.02720 0.03025 =
0.03159 0.01292 0.00163 -0.00432
C26A 1 -0.089992 0.585125 0.143310 21.00000 0.03077 0.03227 =
0.03405 0.00397 0.00302 0.00100
C27A 1 -0.121175 0.509360 0.159127 21.00000 0.02335 0.03165 =
0.03749 0.00243 0.00235 -0.00627
AFIX 43
H27A 2 -0.162312 0.474269 0.149419 21.00000 -1.20000
AFIX 65
C28A 1 -0.092169 0.484937 0.189147 21.00000 0.02720 0.03025 =
0.03159 0.01292 0.00163 -0.00432
AFIX 43
H28A 2 -0.113481 0.433155 0.199957 21.00000 -1.20000
AFIX 65
C29A 1 -0.031980 0.536279 0.203351 21.00000 0.03077 0.03227 =
0.03405 0.00397 0.00302 0.00100
AFIX 43
H29A 2 -0.012156 0.519588 0.223868 21.00000 -1.20000
AFIX 65
C30A 1 -0.000797 0.612045 0.187534 21.00000 0.02335 0.03165 =
0.03749 0.00243 0.00235 -0.00627
AFIX 0
C40A 1 0.053613 0.680269 0.207101 21.00000 0.03325 0.07264 =
0.02891 0.00540 0.00112 -0.02070
C41A 1 0.041413 0.785787 0.212514 21.00000 0.02293 0.06995 =
0.02892 -0.00182 -0.00069 -0.00028
C42A 1 0.088696 0.852199 0.232259 21.00000 0.03834 0.06109 =
0.03273 -0.00354 0.00747 -0.01105
AFIX 43
H42A 2 0.078293 0.926440 0.235120 21.00000 -1.20000
AFIX 0
C43A 1 0.149891 0.808432 0.247293 21.00000 0.03325 0.07264 =
0.02891 0.00540 0.00112 -0.02070
C44A 1 0.160772 0.698292 0.242902 21.00000 0.02293 0.06995 =
0.02892 -0.00182 -0.00069 -0.00028
AFIX 43
H44A 2 0.201139 0.664980 0.254067 21.00000 -1.20000
AFIX 0
C45A 1 0.115034 0.636006 0.222934 21.00000 0.03834 0.06109 =
0.03273 -0.00354 0.00747 -0.01105
C46A 1 -0.026766 0.844672 0.199356 21.00000 0.06230 0.05229 =
0.02316 -0.00523 0.01096 0.01586
AFIX 137
H46A 2 -0.027874 0.863904 0.178099 21.00000 -1.50000
H46B 2 -0.030212 0.910946 0.211085 21.00000 -1.50000
H46C 2 -0.065433 0.796493 0.200542 21.00000 -1.50000
AFIX 0
C47A 1 0.199624 0.875410 0.269729 21.00000 0.03864 0.13250 =
0.03398 -0.00792 -0.00794 -0.02467
AFIX 137
H47A 2 0.246685 0.852247 0.269467 21.00000 -1.50000
H47B 2 0.190258 0.865045 0.290142 21.00000 -1.50000
H47C 2 0.194251 0.952467 0.264158 21.00000 -1.50000
AFIX 0
C48A 1 0.129845 0.517801 0.217843 21.00000 0.04644 0.08350 =
0.05105 0.00369 -0.00968 -0.00822
AFIX 137
H48A 2 0.171121 0.512138 0.209107 21.00000 -1.50000
H48B 2 0.090793 0.485545 0.203849 21.00000 -1.50000
H48C 2 0.137240 0.478947 0.237268 21.00000 -1.50000
AFIX 0
PART 2
N2B 5 0.004526 0.716341 0.139516 -21.00000 0.02720 0.03025 =
0.03159 0.01292 0.00163 -0.00432
AFIX 66
C25B 1 -0.033614 0.662646 0.158901 -21.00000 0.02720 0.03025 =
0.03159 0.01292 0.00163 -0.00432
C26B 1 -0.092603 0.605705 0.145913 -21.00000 0.03077 0.03227 =
0.03405 0.00397 0.00302 0.00100
C27B 1 -0.126198 0.542279 0.164018 -21.00000 0.02335 0.03165 =
0.03749 0.00243 0.00235 -0.00627
AFIX 43
H27B 2 -0.166515 0.503362 0.155141 -21.00000 -1.20000
AFIX 65
C28B 1 -0.100804 0.535793 0.195112 -21.00000 0.02720 0.03025 =
0.03159 0.01292 0.00163 -0.00432
AFIX 43
H28B 2 -0.123765 0.492444 0.207486 -21.00000 -1.20000
AFIX 65
C29B 1 -0.041814 0.592734 0.208100 -21.00000 0.03077 0.03227 =
0.03405 0.00397 0.00302 0.00100
AFIX 43
H29B 2 -0.024458 0.588301 0.229352 -21.00000 -1.20000
AFIX 65
C30B 1 -0.008218 0.656161 0.189995 -21.00000 0.02335 0.03165 =
0.03749 0.00243 0.00235 -0.00627
AFIX 0
C40B 1 0.042172 0.736150 0.207762 -21.00000 0.03325 0.07264 =
0.02891 0.00540 0.00112 -0.02070
C41B 1 0.023652 0.840535 0.210785 -21.00000 0.02293 0.06995 =
0.02892 -0.00182 -0.00069 -0.00028
C42B 1 0.065898 0.917307 0.229249 -21.00000 0.03834 0.06109 =
0.03273 -0.00354 0.00747 -0.01105
AFIX 43
H42B 2 0.052153 0.991295 0.229419 -21.00000 -1.20000
AFIX 0
C43B 1 0.127036 0.883732 0.246937 -21.00000 0.03325 0.07264 =
0.02891 0.00540 0.00112 -0.02070
C44B 1 0.143854 0.774115 0.245765 -21.00000 0.02293 0.06995 =
0.02892 -0.00182 -0.00069 -0.00028
AFIX 43
H44B 2 0.183727 0.747495 0.259043 -21.00000 -1.20000
AFIX 0
C45B 1 0.104240 0.703075 0.225861 -21.00000 0.03834 0.06109 =
0.03273 -0.00354 0.00747 -0.01105
C46B 1 -0.046393 0.887963 0.195018 -21.00000 0.04873 0.06582 =
0.02884 0.00442 0.00997 -0.00115
AFIX 137
H46D 2 -0.055513 0.868440 0.173441 -21.00000 -1.50000
H46E 2 -0.045412 0.967356 0.197074 -21.00000 -1.50000
H46F 2 -0.082690 0.858181 0.204537 -21.00000 -1.50000
AFIX 0
C47B 1 0.170358 0.961037 0.268874 -21.00000 0.04650 0.12883 =
0.05483 -0.03310 0.01681 -0.01641
AFIX 137
H47D 2 0.213049 0.976744 0.261924 -21.00000 -1.50000
H47E 2 0.181191 0.927713 0.289078 -21.00000 -1.50000
H47F 2 0.144968 1.028855 0.269866 -21.00000 -1.50000
AFIX 0
C48B 1 0.126153 0.586114 0.224242 -21.00000 0.06514 0.06727 =
0.02735 -0.00497 -0.01099 -0.01077
AFIX 137
H48D 2 0.122478 0.565017 0.202946 -21.00000 -1.50000
H48E 2 0.096385 0.539335 0.233677 -21.00000 -1.50000
H48F 2 0.173836 0.577983 0.235050 -21.00000 -1.50000
AFIX 0
PART 0
C31 1 -0.133369 0.621278 0.113604 11.00000 0.01820 0.02839 =
0.04178 0.00815 -0.00054 -0.00971
C32 1 -0.124190 0.562528 0.087976 11.00000 0.03801 0.04286 =
0.04749 0.00152 0.01037 -0.01577
C33 1 -0.170643 0.575372 0.060536 11.00000 0.06194 0.05990 =
0.03275 -0.00726 0.01104 -0.02701
AFIX 43
H33 2 -0.164153 0.536365 0.043075 11.00000 -1.20000
AFIX 0
C34 1 -0.226174 0.644747 0.058648 11.00000 0.05024 0.06430 =
0.03419 0.01785 -0.00643 -0.03065
C35 1 -0.234341 0.702170 0.083298 11.00000 0.03064 0.04603 =
0.04940 0.01594 -0.00331 -0.00911
AFIX 43
H35 2 -0.272268 0.750402 0.081600 11.00000 -1.20000
AFIX 0
C36 1 -0.189421 0.693105 0.110870 11.00000 0.02428 0.03531 =
0.04052 0.00673 0.00172 -0.00898
C37 1 -0.065568 0.483630 0.090318 11.00000 0.04534 0.05756 =
0.07939 -0.00866 0.01839 -0.00529
AFIX 137
H37A 2 -0.064053 0.455001 0.070108 11.00000 -1.50000
H37B 2 -0.072117 0.423485 0.103774 11.00000 -1.50000
H37C 2 -0.022319 0.520971 0.098599 11.00000 -1.50000
AFIX 0
C38 1 -0.277769 0.650852 0.027869 11.00000 0.08007 0.11601 =
0.05014 0.03207 -0.03167 -0.03043
AFIX 137
H38A 2 -0.253084 0.641811 0.011203 11.00000 -1.50000
H38B 2 -0.300838 0.721709 0.026028 11.00000 -1.50000
H38C 2 -0.311993 0.592893 0.026923 11.00000 -1.50000
AFIX 0
C39 1 -0.202287 0.762294 0.136946 11.00000 0.04321 0.04833 =
0.05998 -0.00339 0.01457 0.00034
AFIX 137
H39A 2 -0.166701 0.818412 0.141549 11.00000 -1.50000
H39B 2 -0.201073 0.716379 0.154875 11.00000 -1.50000
H39C 2 -0.247437 0.796988 0.131333 11.00000 -1.50000
AFIX 0
C49 1 -0.004507 0.791017 0.082211 11.00000 0.03243 0.03671 =
0.02263 0.00116 0.00538 -0.01133
C50 1 -0.044141 0.844832 0.052407 11.00000 0.03696 0.03737 =
0.02554 0.00413 0.00322 -0.00301
C51 1 -0.112445 0.893941 0.056578 11.00000 0.05692 0.08267 =
0.03063 0.02032 0.00333 0.01495
AFIX 137
H51A 2 -0.134728 0.930269 0.037771 11.00000 -1.50000
H51B 2 -0.103957 0.946978 0.073190 11.00000 -1.50000
H51C 2 -0.142375 0.836012 0.061442 11.00000 -1.50000
AFIX 0
C52 1 -0.057866 0.761970 0.026659 11.00000 0.06468 0.06203 =
0.02965 -0.00445 -0.00343 0.00303
AFIX 137
H52A 2 -0.080807 0.797947 0.007905 11.00000 -1.50000
H52B 2 -0.087359 0.703869 0.031783 11.00000 -1.50000
H52C 2 -0.014253 0.730830 0.023739 11.00000 -1.50000
AFIX 0
C53 1 0.000719 0.936499 0.043957 11.00000 0.06919 0.07375 =
0.05331 0.02670 0.00099 -0.01568
AFIX 137
H53A 2 0.040922 0.905226 0.037560 11.00000 -1.50000
H53B 2 0.015823 0.983602 0.061623 11.00000 -1.50000
H53C 2 -0.025869 0.979352 0.027279 11.00000 -1.50000
PART 1
AFIX 66
C113 1 0.066183 0.159152 0.259720 10.50000 0.06292 0.10727 =
0.10614 -0.01609 0.01029 0.01554
AFIX 43
H113 2 0.108258 0.120118 0.262783 10.50000 -1.20000
AFIX 65
C114 1 0.029356 0.177219 0.230440 10.50000 0.06470 0.07643 =
0.09474 -0.02298 0.01743 0.00122
AFIX 43
H114 2 0.046260 0.150532 0.213492 10.50000 -1.20000
AFIX 65
C115 1 -0.032207 0.234333 0.225957 10.50000 0.07487 0.06419 =
0.08903 -0.00270 -0.00299 0.00828
AFIX 43
H115 2 -0.057376 0.246680 0.205946 10.50000 -1.20000
AFIX 65
C116 1 -0.056941 0.273381 0.250754 10.50000 0.06292 0.10727 =
0.10614 -0.01609 0.01029 0.01554
AFIX 43
H116 2 -0.099017 0.312415 0.247691 10.50000 -1.20000
AFIX 65
C117 1 -0.020114 0.255315 0.280034 10.50000 0.06470 0.07643 =
0.09474 -0.02298 0.01743 0.00122
AFIX 43
H117 2 -0.037020 0.282002 0.296982 10.50000 -1.20000
AFIX 65
C118 1 0.041448 0.198201 0.284517 10.50000 0.07487 0.06419 =
0.08903 -0.00270 -0.00299 0.00828
AFIX 43
H118 2 0.066617 0.185854 0.304529 10.50000 -1.20000
PART 2
AFIX 66
C107 1 0.314086 0.679960 0.013562 10.50000 0.08978 0.06190 =
0.14824 -0.01564 0.03311 -0.02136
AFIX 43
H107 2 0.353976 0.643170 0.023921 10.50000 -1.20000
AFIX 65
C108 1 0.286244 0.654340 -0.016500 10.50000 0.15023 0.04994 =
0.12130 -0.03278 0.08201 -0.02300
AFIX 43
H108 2 0.307104 0.600041 -0.026687 10.50000 -1.20000
AFIX 65
C109 1 0.227880 0.708168 -0.031658 10.50000 0.17363 0.03323 =
0.10389 -0.02283 0.04335 -0.03725
AFIX 43
H109 2 0.208851 0.690658 -0.052204 10.50000 -1.20000
AFIX 65
C110 1 0.197357 0.787616 -0.016754 10.50000 0.08978 0.06190 =
0.14824 -0.01564 0.03311 -0.02136
AFIX 43
H110 2 0.157468 0.824405 -0.027114 10.50000 -1.20000
AFIX 65
C111 1 0.225199 0.813236 0.013308 10.50000 0.15023 0.04994 =
0.12130 -0.03278 0.08201 -0.02300
AFIX 43
H111 2 0.204338 0.867536 0.023494 10.50000 -1.20000
AFIX 65
C112 1 0.283564 0.759409 0.028466 10.50000 0.17363 0.03323 =
0.10389 -0.02283 0.04335 -0.03725
AFIX 43
H112 2 0.302592 0.776920 0.049012 10.50000 -1.20000
AFIX 0
HKLF 4 1.0 -1.00 1.00 0.00 1.00 1.00 0.00 0.00 -1.00 -1.00
REM p-1 in C2/c
REM R1 = 0.0803 for 9172 Fo > 4sig(Fo) and 0.1119 for all 12314 data
REM 609 parameters refined using 42 restraints
END
WGHT 0.0000 205.7168
REM Highest difference peak 1.279, deepest hole -1.852, 1-sigma level 0.135
Q1 1 0.3374 0.5105 0.0813 11.00000 0.05 1.28
Q2 1 0.0351 0.8614 0.1375 11.00000 0.05 1.21
Q3 1 0.0628 1.0125 0.1414 11.00000 0.05 1.01
Q4 1 0.3395 0.6221 0.0826 11.00000 0.05 0.93
Q5 1 0.0307 1.2198 0.1305 11.00000 0.05 0.88
Q6 1 0.1309 1.0612 0.1581 11.00000 0.05 0.82
Q7 1 0.0809 1.1623 0.1453 11.00000 0.05 0.79
Q8 1 0.0899 0.9278 0.1428 11.00000 0.05 0.79
Q9 1 0.2991 0.6941 0.0688 11.00000 0.05 0.74
Q10 1 0.0162 0.9402 0.1094 11.00000 0.05 0.68
Q11 1 -0.0096 1.0267 0.1265 11.00000 0.05 0.67
Q12 1 -0.0047 0.3883 0.1242 11.00000 0.05 0.64
Q13 1 0.0492 1.1223 0.1409 11.00000 0.05 0.62
Q14 1 -0.0726 0.2452 0.1057 11.00000 0.05 0.61
Q15 1 0.0475 0.3389 0.1344 11.00000 0.05 0.58
Q16 1 0.0049 0.8054 0.1259 11.00000 0.05 0.58
Q17 1 -0.1398 0.8142 0.0896 11.00000 0.05 0.58
Q18 1 0.0637 1.1366 0.1447 11.00000 0.05 0.57
Q19 1 -0.1866 0.8201 0.0784 11.00000 0.05 0.57
Q20 1 0.2198 0.7074 -0.0868 11.00000 0.05 0.56
Q21 1 0.0345 0.8655 0.1157 11.00000 0.05 0.55
Q22 1 0.0797 0.2622 0.1465 11.00000 0.05 0.55
Q23 1 -0.0049 1.0716 0.1481 11.00000 0.05 0.54
Q24 1 0.2008 0.6971 -0.0735 11.00000 0.05 0.54
Q25 1 0.1080 0.9955 0.1324 11.00000 0.05 0.54
Q26 1 0.0619 0.4725 0.0774 11.00000 0.05 0.53
Q27 1 0.3776 0.5985 0.0895 11.00000 0.05 0.52
Q28 1 0.0873 0.8191 0.1503 11.00000 0.05 0.52
Q29 1 0.0860 0.5248 0.1476 11.00000 0.05 0.51
Q30 1 0.0837 0.9830 0.1673 11.00000 0.05 0.51
Q31 1 0.1144 0.7352 0.1616 11.00000 0.05 0.51
Q32 1 0.2372 1.0755 0.1357 11.00000 0.05 0.50
Q33 1 -0.1131 0.9395 0.0876 11.00000 0.05 0.49
Q34 1 0.0310 1.0604 0.1471 11.00000 0.05 0.48
Q35 1 0.4294 0.6324 0.1017 11.00000 0.05 0.47
Q36 1 0.0125 1.1132 0.1247 11.00000 0.05 0.47
Q37 1 0.0800 0.1794 0.1198 11.00000 0.05 0.47
Q38 1 0.0804 0.6547 0.1322 11.00000 0.05 0.46
Q39 1 0.0414 0.1594 0.2022 11.00000 0.05 0.46
Q40 1 0.0805 0.8725 0.1667 11.00000 0.05 0.46
Q41 1 -0.0106 0.6576 0.1970 11.00000 0.05 0.46
Q42 1 0.0978 1.0626 0.1735 11.00000 0.05 0.46
Q43 1 0.3310 0.8382 0.1433 11.00000 0.05 0.45
Q44 1 -0.0064 0.6227 0.1278 11.00000 0.05 0.45
Q45 1 0.3588 0.6988 0.0782 11.00000 0.05 0.45
Q46 1 0.1690 1.1120 0.2932 11.00000 0.05 0.44
Q47 1 0.2512 1.0777 0.2024 11.00000 0.05 0.44
Q48 1 0.2668 1.0650 0.1952 11.00000 0.05 0.44
Q49 1 0.0101 1.0573 0.1055 11.00000 0.05 0.43
Q50 1 0.3497 0.7316 0.1466 11.00000 0.05 0.43
;
_shelx_res_checksum 41029
#######################################################################
#
# 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/.
#
# Audit and citation data items have may 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_AH169C
_database_code_depnum_ccdc_archive 'CCDC 1031070'
_audit_update_record
;
2014-10-26 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2013
#==============================================================================
# CHEMICAL DATA
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C53 H59 Au Cl N2 P3, 2.5 (C6 H6)'
_chemical_formula_sum 'C68 H74 Au Cl N2 P3'
_chemical_formula_weight 1244.61
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 11.4133(11)
_cell_length_b 11.8735(13)
_cell_length_c 24.862(3)
_cell_angle_alpha 97.632(3)
_cell_angle_beta 90.569(3)
_cell_angle_gamma 114.933(3)
_cell_volume 3020.0(5)
_cell_formula_units_Z 2
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 9878
_cell_measurement_theta_min 2.56
_cell_measurement_theta_max 24.09
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.369
_exptl_crystal_F_000 1274
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.130
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.060
_exptl_absorpt_coefficient_mu 2.601
_shelx_estimated_absorpt_T_min 0.729
_shelx_estimated_absorpt_T_max 0.860
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.6377
_exptl_absorpt_correction_T_max 0.7463
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)'
#==============================================================================
# EXPERIMENTAL DATA
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 88244
_diffrn_reflns_av_unetI/netI 0.0670
_diffrn_reflns_av_R_equivalents 0.0650
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_theta_min 0.829
_diffrn_reflns_theta_max 29.999
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total 17595
_reflns_number_gt 13734
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker Apex V7.51A'
_computing_cell_refinement 'Bruker Apex V7.51A'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material SHELXL-2013
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
All H atoms were positioned geometrically and refined using a riding model,
with C---H = 0.98 (methyl groups), 0.99\%A (methylene groups),
1.00\%A (methine groups) or 0.95 \%A (aryl CH) and with U~iso~(H) =
1.5 times U~eq~(C) (methyl groups) or with U~iso~(H) = 1.2 times
U~eq~(C) (methylene groups, aryl CH, methine groups). Torsion angles
of all methyl groups were allowed to refine.
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^ > 2\s(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
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.5790P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 17595
_refine_ls_number_parameters 686
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0632
_refine_ls_R_factor_gt 0.0394
_refine_ls_wR_factor_ref 0.0806
_refine_ls_wR_factor_gt 0.0734
_refine_ls_goodness_of_fit_ref 1.016
_refine_ls_restrained_S_all 1.016
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.00502(2) 0.47908(2) 0.25628(2) 0.02423(4) Uani 1 1 d . . . . .
Cl1 Cl -0.21415(8) 0.34300(8) 0.26326(4) 0.0443(2) Uani 1 1 d . . . . .
P1 P 0.21254(7) 0.61971(7) 0.23674(3) 0.02180(15) Uani 1 1 d . . . . .
P2 P 0.04922(7) 0.68894(7) 0.29203(3) 0.02059(15) Uani 1 1 d . . . . .
P3 P 0.28443(7) 0.70188(7) 0.35881(3) 0.02386(16) Uani 1 1 d . . . . .
N1 N 0.3114(2) 0.6492(2) 0.29541(10) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.1739(2) 0.7456(2) 0.25026(9) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.4190(3) 0.6128(3) 0.29422(12) 0.0250(6) Uani 1 1 d . . . . .
C2 C 0.5421(3) 0.6981(3) 0.31710(14) 0.0315(7) Uani 1 1 d . . . . .
C3 C 0.6397(3) 0.6563(3) 0.31770(17) 0.0452(9) Uani 1 1 d . . . . .
H3 H 0.7240 0.7136 0.3328 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6179(4) 0.5362(4) 0.29732(19) 0.0538(11) Uani 1 1 d . . . . .
H4 H 0.6857 0.5099 0.2989 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4959(3) 0.4529(3) 0.27436(16) 0.0439(9) Uani 1 1 d . . . . .
H5 H 0.4805 0.3694 0.2597 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3961(3) 0.4899(3) 0.27254(14) 0.0302(7) Uani 1 1 d . . . . .
C7 C 0.5828(3) 0.8333(3) 0.33886(13) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.6070(3) 0.9206(3) 0.30284(13) 0.0286(7) Uani 1 1 d . . . . .
C9 C 0.6641(3) 1.0485(3) 0.32303(15) 0.0342(7) Uani 1 1 d . . . . .
H9 H 0.6835 1.1076 0.2984 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6930(3) 1.0911(3) 0.37775(15) 0.0371(8) Uani 1 1 d . . . . .
C11 C 0.6665(3) 1.0032(3) 0.41296(15) 0.0375(8) Uani 1 1 d . . . . .
H11 H 0.6851 1.0316 0.4510 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6139(3) 0.8759(3) 0.39442(14) 0.0337(7) Uani 1 1 d . . . . .
C13 C 0.5731(3) 0.8786(3) 0.24255(14) 0.0404(8) Uani 1 1 d . . . . .
H13A H 0.6188 0.9497 0.2231 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4795 0.8478 0.2350 0.061 Uiso 1 1 calc R U . . .
H13C H 0.5991 0.8111 0.2304 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7515(4) 1.2297(4) 0.39870(19) 0.0616(12) Uani 1 1 d . . . . .
H14A H 0.8444 1.2595 0.4080 0.092 Uiso 1 1 calc R U . . .
H14B H 0.7094 1.2452 0.4312 0.092 Uiso 1 1 calc R U . . .
H14C H 0.7388 1.2748 0.3706 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5931(4) 0.7875(4) 0.43512(15) 0.0489(10) Uani 1 1 d . . . . .
H15A H 0.5113 0.7127 0.4250 0.073 Uiso 1 1 calc R U . . .
H15B H 0.5897 0.8295 0.4714 0.073 Uiso 1 1 calc R U . . .
H15C H 0.6648 0.7626 0.4355 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2673(3) 0.3985(3) 0.24532(13) 0.0281(7) Uani 1 1 d . . . . .
C17 C 0.1630(3) 0.3383(3) 0.27564(13) 0.0282(7) Uani 1 1 d . . . . .
C18 C 0.0418(3) 0.2624(3) 0.24856(14) 0.0328(7) Uani 1 1 d . . . . .
H18 H -0.0302 0.2237 0.2692 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0239(3) 0.2420(3) 0.19163(15) 0.0389(8) Uani 1 1 d . . . . .
C20 C 0.1311(4) 0.2968(3) 0.16284(14) 0.0382(8) Uani 1 1 d . . . . .
H20 H 0.1215 0.2808 0.1242 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2519(3) 0.3741(3) 0.18842(14) 0.0331(7) Uani 1 1 d . . . . .
C22 C 0.1784(3) 0.3530(3) 0.33651(14) 0.0367(8) Uani 1 1 d . . . . .
H22A H 0.2221 0.3028 0.3470 0.055 Uiso 1 1 calc R U . . .
H22B H 0.0928 0.3241 0.3511 0.055 Uiso 1 1 calc R U . . .
H22C H 0.2303 0.4416 0.3512 0.055 Uiso 1 1 calc R U . . .
C23 C -0.1023(4) 0.1620(3) 0.16246(16) 0.0517(10) Uani 1 1 d . . . . .
H23A H -0.1085 0.1929 0.1284 0.078 Uiso 1 1 calc R U . . .
H23B H -0.1713 0.1642 0.1851 0.078 Uiso 1 1 calc R U . . .
H23C H -0.1115 0.0755 0.1544 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3645(4) 0.4328(4) 0.15385(16) 0.0471(9) Uani 1 1 d . . . . .
H24A H 0.3338 0.4082 0.1153 0.071 Uiso 1 1 calc R U . . .
H24B H 0.4310 0.4038 0.1609 0.071 Uiso 1 1 calc R U . . .
H24C H 0.4014 0.5246 0.1630 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1845(3) 0.8354(3) 0.21557(12) 0.0214(6) Uani 1 1 d . . . . .
C26 C 0.1890(3) 0.8079(3) 0.15888(13) 0.0282(7) Uani 1 1 d . . . . .
C27 C 0.2120(4) 0.9033(3) 0.12749(14) 0.0415(9) Uani 1 1 d . . . . .
H27 H 0.2181 0.8865 0.0894 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2262(4) 1.0208(3) 0.15022(14) 0.0433(9) Uani 1 1 d . . . . .
H28 H 0.2476 1.0859 0.1285 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2091(3) 1.0433(3) 0.20460(13) 0.0333(7) Uani 1 1 d . . . . .
H29 H 0.2128 1.1226 0.2197 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1864(3) 0.9516(3) 0.23805(12) 0.0224(6) Uani 1 1 d . . . . .
C31 C 0.1515(3) 0.6793(3) 0.12834(12) 0.0290(7) Uani 1 1 d . . . . .
C32 C 0.0209(3) 0.5921(3) 0.12332(12) 0.0317(7) Uani 1 1 d . . . . .
C33 C -0.0152(4) 0.4780(3) 0.08918(14) 0.0391(8) Uani 1 1 d . . . . .
H33 H -0.1031 0.4179 0.0867 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0714(4) 0.4487(3) 0.05881(14) 0.0414(9) Uani 1 1 d . . . . .
C35 C 0.2001(4) 0.5360(3) 0.06476(13) 0.0403(9) Uani 1 1 d . . . . .
H35 H 0.2613 0.5172 0.0444 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2428(3) 0.6496(3) 0.09930(13) 0.0352(8) Uani 1 1 d . . . . .
C37 C -0.0820(3) 0.6214(4) 0.15006(15) 0.0402(8) Uani 1 1 d . . . . .
H37A H -0.1636 0.5778 0.1273 0.060 Uiso 1 1 calc R U . . .
H37B H -0.0559 0.7122 0.1546 0.060 Uiso 1 1 calc R U . . .
H37C H -0.0940 0.5933 0.1858 0.060 Uiso 1 1 calc R U . . .
C38 C 0.0266(4) 0.3282(4) 0.01974(16) 0.0558(11) Uani 1 1 d . . . . .
H38A H 0.0019 0.3414 -0.0160 0.084 Uiso 1 1 calc R U . . .
H38B H -0.0483 0.2632 0.0333 0.084 Uiso 1 1 calc R U . . .
H38C H 0.0969 0.3015 0.0163 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3833(4) 0.7372(4) 0.10561(16) 0.0487(10) Uani 1 1 d . . . . .
H39A H 0.4317 0.6994 0.0834 0.073 Uiso 1 1 calc R U . . .
H39B H 0.4149 0.7531 0.1439 0.073 Uiso 1 1 calc R U . . .
H39C H 0.3957 0.8166 0.0937 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1542(3) 0.9822(3) 0.29475(12) 0.0236(6) Uani 1 1 d . . . . .
C41 C 0.0284(3) 0.9735(3) 0.30223(13) 0.0270(7) Uani 1 1 d . . . . .
C42 C 0.0017(3) 1.0184(3) 0.35275(14) 0.0340(8) Uani 1 1 d . . . . .
H42 H -0.0828 1.0129 0.3578 0.041 Uiso 1 1 calc R U . . .
C43 C 0.0936(4) 1.0703(3) 0.39574(14) 0.0376(8) Uani 1 1 d . . . . .
C44 C 0.2162(4) 1.0770(3) 0.38783(14) 0.0373(8) Uani 1 1 d . . . . .
H44 H 0.2805 1.1122 0.4174 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2475(3) 1.0339(3) 0.33808(13) 0.0291(7) Uani 1 1 d . . . . .
C46 C -0.0763(3) 0.9183(3) 0.25665(14) 0.0369(8) Uani 1 1 d . . . . .
H46A H -0.0470 0.9641 0.2257 0.055 Uiso 1 1 calc R U . . .
H46B H -0.1546 0.9251 0.2691 0.055 Uiso 1 1 calc R U . . .
H46C H -0.0956 0.8296 0.2454 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0626(5) 1.1227(4) 0.44940(16) 0.0620(12) Uani 1 1 d . . . . .
H47A H 0.0611 1.2036 0.4465 0.093 Uiso 1 1 calc R U . . .
H47B H 0.1289 1.1346 0.4777 0.093 Uiso 1 1 calc R U . . .
H47C H -0.0224 1.0640 0.4589 0.093 Uiso 1 1 calc R U . . .
C48 C 0.3828(3) 1.0459(4) 0.33120(16) 0.0445(9) Uani 1 1 d . . . . .
H48A H 0.3793 0.9641 0.3157 0.067 Uiso 1 1 calc R U . . .
H48B H 0.4321 1.0742 0.3667 0.067 Uiso 1 1 calc R U . . .
H48C H 0.4252 1.1071 0.3067 0.067 Uiso 1 1 calc R U . . .
C49 C 0.1339(3) 0.6954(2) 0.35389(11) 0.0209(6) Uani 1 1 d . . . . .
C50 C 0.0646(3) 0.6900(3) 0.40717(12) 0.0264(6) Uani 1 1 d . . . . .
C51 C 0.0209(4) 0.5584(4) 0.42221(17) 0.0583(12) Uani 1 1 d . . . . .
H51A H -0.0410 0.4966 0.3935 0.087 Uiso 1 1 calc R U . . .
H51B H -0.0206 0.5541 0.4567 0.087 Uiso 1 1 calc R U . . .
H51C H 0.0963 0.5399 0.4261 0.087 Uiso 1 1 calc R U . . .
C52 C 0.1565(4) 0.7868(4) 0.45297(15) 0.0533(11) Uani 1 1 d . . . . .
H52A H 0.2322 0.7696 0.4585 0.080 Uiso 1 1 calc R U . . .
H52B H 0.1116 0.7819 0.4866 0.080 Uiso 1 1 calc R U . . .
H52C H 0.1848 0.8712 0.4432 0.080 Uiso 1 1 calc R U . . .
C53 C -0.0532(3) 0.7167(4) 0.40105(14) 0.0427(9) Uani 1 1 d . . . . .
H53A H -0.0267 0.7999 0.3902 0.064 Uiso 1 1 calc R U . . .
H53B H -0.0932 0.7146 0.4358 0.064 Uiso 1 1 calc R U . . .
H53C H -0.1159 0.6528 0.3732 0.064 Uiso 1 1 calc R U . . .
C54A C 0.5636(9) 1.1112(8) 0.1289(3) 0.061(2) Uani 0.65(3) 1 d G . P A 1
H54A H 0.5367 1.0615 0.1573 0.074 Uiso 0.65(3) 1 calc R U P A 1
C55A C 0.5705(9) 1.2320(8) 0.1360(3) 0.059(2) Uani 0.65(3) 1 d G . P A 1
H55A H 0.5482 1.2648 0.1693 0.071 Uiso 0.65(3) 1 calc R U P A 1
C56A C 0.6099(8) 1.3047(5) 0.0945(4) 0.055(2) Uani 0.65(3) 1 d G . P A 1
H56A H 0.6146 1.3872 0.0994 0.066 Uiso 0.65(3) 1 calc R U P A 1
C57A C 0.6425(7) 1.2566(9) 0.0459(3) 0.061(2) Uani 0.65(3) 1 d G . P A 1
H57A H 0.6695 1.3064 0.0175 0.074 Uiso 0.65(3) 1 calc R U P A 1
C58A C 0.6357(7) 1.1359(9) 0.0387(2) 0.059(2) Uani 0.65(3) 1 d G . P A 1
H58A H 0.6580 1.1030 0.0055 0.071 Uiso 0.65(3) 1 calc R U P A 1
C59A C 0.5963(8) 1.0631(4) 0.0803(4) 0.055(2) Uani 0.65(3) 1 d G . P A 1
H59A H 0.5916 0.9806 0.0754 0.066 Uiso 0.65(3) 1 calc R U P A 1
C54B C 0.5750(17) 1.1936(16) 0.1435(4) 0.079(5) Uani 0.35(3) 1 d G . P A 2
H54B H 0.5530 1.1944 0.1802 0.095 Uiso 0.35(3) 1 calc R U P A 2
C55B C 0.6110(14) 1.3017(10) 0.1196(7) 0.056(4) Uani 0.35(3) 1 d G . P A 2
H55B H 0.6136 1.3764 0.1400 0.067 Uiso 0.35(3) 1 calc R U P A 2
C56B C 0.6431(15) 1.3005(13) 0.0658(7) 0.071(5) Uani 0.35(3) 1 d G . P A 2
H56B H 0.6678 1.3744 0.0495 0.085 Uiso 0.35(3) 1 calc R U P A 2
C57B C 0.6393(15) 1.191(2) 0.0359(3) 0.079(5) Uani 0.35(3) 1 d G . P A 2
H57B H 0.6613 1.1904 -0.0008 0.095 Uiso 0.35(3) 1 calc R U P A 2
C58B C 0.6033(16) 1.0831(13) 0.0598(6) 0.056(4) Uani 0.35(3) 1 d G . P A 2
H58B H 0.6006 1.0085 0.0394 0.067 Uiso 0.35(3) 1 calc R U P A 2
C59B C 0.5711(19) 1.0843(10) 0.1136(6) 0.071(5) Uani 0.35(3) 1 d G . P A 2
H59B H 0.5465 1.0104 0.1299 0.085 Uiso 0.35(3) 1 calc R U P A 2
C60 C 0.4517(16) 1.437(3) 0.4505(12) 0.084(4) Uani 0.5 1 d G . P . .
H60 H 0.4319 1.3959 0.4140 0.101 Uiso 0.5 1 calc R U P . .
C61 C 0.3568(15) 1.457(3) 0.4796(13) 0.083(4) Uani 0.5 1 d G . P . .
H61 H 0.2720 1.4285 0.4629 0.099 Uiso 0.5 1 calc R U P . .
C62 C 0.3859(17) 1.517(3) 0.5331(13) 0.082(3) Uani 0.5 1 d G . P . .
H62 H 0.3210 1.5305 0.5530 0.099 Uiso 0.5 1 calc R U P . .
C63 C 0.5099(17) 1.559(3) 0.5575(12) 0.084(4) Uani 0.5 1 d G . P . .
H63 H 0.5298 1.6001 0.5940 0.101 Uiso 0.5 1 calc R U P . .
C64 C 0.6049(16) 1.539(3) 0.5284(12) 0.083(4) Uani 0.5 1 d G . P . .
H64 H 0.6897 1.5675 0.5451 0.099 Uiso 0.5 1 calc R U P . .
C65 C 0.5758(16) 1.479(3) 0.4749(12) 0.082(3) Uani 0.5 1 d G . P . .
H65 H 0.6407 1.4654 0.4550 0.099 Uiso 0.5 1 calc R U P . .
C66A C -0.2437(11) 0.7940(10) 0.0713(4) 0.068(3) Uani 0.339(3) 1 d G . P B 1
H66A H -0.2793 0.7431 0.0987 0.081 Uiso 0.339(3) 1 calc R U P B 1
C67A C -0.3205(9) 0.7813(10) 0.0251(5) 0.064(3) Uani 0.339(3) 1 d G . P B 1
H67A H -0.4087 0.7216 0.0210 0.077 Uiso 0.339(3) 1 calc R U P B 1
C68A C -0.2684(11) 0.8558(12) -0.0150(4) 0.062(3) Uani 0.339(3) 1 d G . P B 1
H68A H -0.3210 0.8471 -0.0465 0.074 Uiso 0.339(3) 1 calc R U P B 1
C69A C -0.1394(11) 0.9431(11) -0.0089(4) 0.068(3) Uani 0.339(3) 1 d G . P B 1
H69A H -0.1038 0.9940 -0.0363 0.081 Uiso 0.339(3) 1 calc R U P B 1
C70A C -0.0625(9) 0.9558(10) 0.0373(4) 0.064(3) Uani 0.339(3) 1 d G . P B 1
H70A H 0.0256 1.0155 0.0415 0.077 Uiso 0.339(3) 1 calc R U P B 1
C71A C -0.1147(10) 0.8813(11) 0.0774(4) 0.062(3) Uani 0.339(3) 1 d G . P B 1
H71A H -0.0621 0.8900 0.1089 0.074 Uiso 0.339(3) 1 calc R U P B 1
C66B C -0.2515(9) 0.8490(7) 0.0440(5) 0.074(3) Uani 0.366(3) 1 d G . P C 2
H66B H -0.1987 0.9348 0.0416 0.088 Uiso 0.366(3) 1 calc R U P C 2
C67B C -0.3265(10) 0.7685(11) -0.0015(3) 0.072(3) Uani 0.366(3) 1 d G . P C 2
H67B H -0.3249 0.7992 -0.0350 0.086 Uiso 0.366(3) 1 calc R U P C 2
C68B C -0.4038(8) 0.6431(10) 0.0019(3) 0.076(3) Uani 0.366(3) 1 d G . P C 2
H68B H -0.4551 0.5880 -0.0292 0.091 Uiso 0.366(3) 1 calc R U P C 2
C69B C -0.4062(8) 0.5982(7) 0.0510(4) 0.074(3) Uani 0.366(3) 1 d G . P C 2
H69B H -0.4591 0.5124 0.0534 0.088 Uiso 0.366(3) 1 calc R U P C 2
C70B C -0.3313(9) 0.6787(10) 0.0965(3) 0.072(3) Uani 0.366(3) 1 d G . P C 2
H70B H -0.3329 0.6480 0.1300 0.086 Uiso 0.366(3) 1 calc R U P C 2
C71B C -0.2539(8) 0.8041(9) 0.0931(4) 0.076(3) Uani 0.366(3) 1 d G . P C 2
H71B H -0.2027 0.8592 0.1242 0.091 Uiso 0.366(3) 1 calc R U P C 2
C66C C -0.1862(13) 0.9298(12) 0.0026(4) 0.068(3) Uani 0.295(3) 1 d G . P D 3
H66C H -0.1524 0.9962 -0.0185 0.081 Uiso 0.295(3) 1 calc R U P D 3
C67C C -0.3010(14) 0.8249(14) -0.0154(4) 0.064(3) Uani 0.295(3) 1 d G . P D 3
H67C H -0.3455 0.8194 -0.0488 0.077 Uiso 0.295(3) 1 calc R U P D 3
C68C C -0.3505(13) 0.7278(11) 0.0155(5) 0.062(3) Uani 0.295(3) 1 d G . P D 3
H68C H -0.4289 0.6561 0.0032 0.074 Uiso 0.295(3) 1 calc R U P D 3
C69C C -0.2853(13) 0.7357(10) 0.0644(5) 0.068(3) Uani 0.295(3) 1 d G . P D 3
H69C H -0.3191 0.6694 0.0855 0.081 Uiso 0.295(3) 1 calc R U P D 3
C70C C -0.1705(13) 0.8407(11) 0.0824(4) 0.064(3) Uani 0.295(3) 1 d G . P D 3
H70C H -0.1260 0.8461 0.1158 0.077 Uiso 0.295(3) 1 calc R U P D 3
C71C C -0.1210(11) 0.9378(11) 0.0515(5) 0.062(3) Uani 0.295(3) 1 d G . P D 3
H71C H -0.0426 1.0095 0.0638 0.074 Uiso 0.295(3) 1 calc R U P D 3
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 0.02760(6) 0.01891(6) 0.02465(7) 0.00058(4) -0.00167(4) 0.00931(4)
Cl1 0.0326(4) 0.0268(4) 0.0704(7) 0.0081(4) 0.0101(4) 0.0095(3)
P1 0.0269(4) 0.0199(4) 0.0223(4) 0.0014(3) 0.0003(3) 0.0141(3)
P2 0.0241(4) 0.0210(3) 0.0201(4) 0.0027(3) 0.0019(3) 0.0131(3)
P3 0.0244(4) 0.0246(4) 0.0230(4) 0.0007(3) -0.0025(3) 0.0117(3)
N1 0.0233(12) 0.0187(11) 0.0266(14) 0.0014(10) -0.0013(10) 0.0121(10)
N2 0.0282(12) 0.0221(12) 0.0192(13) 0.0039(10) 0.0055(10) 0.0166(10)
C1 0.0251(14) 0.0255(15) 0.0301(17) 0.0050(13) 0.0011(13) 0.0160(12)
C2 0.0299(16) 0.0281(16) 0.041(2) 0.0036(14) -0.0028(14) 0.0169(13)
C3 0.0299(18) 0.040(2) 0.067(3) -0.0001(19) -0.0114(18) 0.0185(15)
C4 0.038(2) 0.047(2) 0.087(3) -0.003(2) -0.008(2) 0.0318(18)
C5 0.044(2) 0.0344(19) 0.062(3) -0.0016(17) -0.0014(18) 0.0273(16)
C6 0.0314(16) 0.0244(15) 0.0392(19) 0.0016(14) -0.0006(14) 0.0172(13)
C7 0.0184(14) 0.0277(15) 0.0362(18) 0.0019(14) -0.0044(13) 0.0108(12)
C8 0.0184(14) 0.0324(16) 0.0333(18) 0.0039(14) 0.0005(13) 0.0095(12)
C9 0.0272(16) 0.0290(17) 0.044(2) 0.0105(15) 0.0017(15) 0.0087(13)
C10 0.0315(17) 0.0294(17) 0.044(2) 0.0016(16) -0.0048(15) 0.0078(14)
C11 0.0378(18) 0.0341(18) 0.0346(19) -0.0011(15) -0.0110(15) 0.0115(15)
C12 0.0288(16) 0.0320(17) 0.039(2) 0.0071(15) -0.0052(14) 0.0113(13)
C13 0.0347(18) 0.042(2) 0.041(2) 0.0083(17) 0.0056(16) 0.0118(15)
C14 0.074(3) 0.032(2) 0.063(3) 0.001(2) -0.015(2) 0.010(2)
C15 0.053(2) 0.044(2) 0.042(2) 0.0122(18) -0.0146(18) 0.0129(18)
C16 0.0337(16) 0.0203(14) 0.0375(19) 0.0000(13) -0.0045(14) 0.0198(13)
C17 0.0407(18) 0.0193(14) 0.0319(18) 0.0013(13) -0.0029(14) 0.0208(13)
C18 0.0364(17) 0.0199(15) 0.044(2) 0.0025(14) -0.0017(15) 0.0151(13)
C19 0.044(2) 0.0246(16) 0.051(2) -0.0039(16) -0.0081(17) 0.0204(15)
C20 0.060(2) 0.0339(18) 0.0304(19) -0.0039(15) -0.0087(17) 0.0315(17)
C21 0.0458(19) 0.0277(16) 0.0354(19) 0.0000(14) 0.0019(15) 0.0263(15)
C22 0.047(2) 0.0259(16) 0.038(2) 0.0050(15) 0.0004(16) 0.0170(15)
C23 0.075(3) 0.036(2) 0.043(2) -0.0129(17) -0.031(2) 0.030(2)
C24 0.054(2) 0.053(2) 0.045(2) 0.0069(19) 0.0129(19) 0.034(2)
C25 0.0222(14) 0.0222(14) 0.0232(15) 0.0057(12) 0.0042(12) 0.0122(11)
C26 0.0398(17) 0.0272(15) 0.0270(17) 0.0081(13) 0.0085(14) 0.0219(14)
C27 0.069(3) 0.042(2) 0.0240(18) 0.0141(16) 0.0166(17) 0.0313(19)
C28 0.071(3) 0.0377(19) 0.034(2) 0.0180(16) 0.0212(18) 0.0319(19)
C29 0.0469(19) 0.0229(15) 0.0369(19) 0.0100(14) 0.0128(16) 0.0197(14)
C30 0.0244(14) 0.0214(14) 0.0234(15) 0.0020(12) 0.0034(12) 0.0121(11)
C31 0.0461(19) 0.0307(16) 0.0164(15) 0.0026(13) 0.0016(13) 0.0225(15)
C32 0.0467(19) 0.0347(17) 0.0201(16) 0.0019(13) -0.0055(14) 0.0243(15)
C33 0.050(2) 0.0341(18) 0.034(2) -0.0003(15) -0.0104(16) 0.0202(16)
C34 0.071(3) 0.0343(19) 0.0265(19) -0.0027(15) -0.0064(17) 0.0320(19)
C35 0.068(3) 0.047(2) 0.0222(18) 0.0013(15) 0.0066(17) 0.041(2)
C36 0.051(2) 0.0390(19) 0.0216(17) 0.0037(14) 0.0053(15) 0.0252(16)
C37 0.043(2) 0.047(2) 0.036(2) -0.0025(17) -0.0072(16) 0.0271(17)
C38 0.092(3) 0.043(2) 0.036(2) -0.0120(18) -0.010(2) 0.038(2)
C39 0.059(2) 0.050(2) 0.040(2) -0.0014(18) 0.0151(19) 0.028(2)
C40 0.0291(15) 0.0182(13) 0.0269(16) 0.0052(12) 0.0055(13) 0.0128(12)
C41 0.0292(15) 0.0211(14) 0.0350(18) 0.0063(13) 0.0080(14) 0.0142(12)
C42 0.0399(18) 0.0282(16) 0.042(2) 0.0107(15) 0.0185(16) 0.0203(14)
C43 0.061(2) 0.0270(17) 0.0320(19) 0.0072(15) 0.0162(17) 0.0242(16)
C44 0.054(2) 0.0300(17) 0.0275(18) -0.0012(14) -0.0039(16) 0.0192(16)
C45 0.0341(17) 0.0241(15) 0.0309(18) 0.0011(13) -0.0020(14) 0.0151(13)
C46 0.0280(16) 0.0382(19) 0.049(2) 0.0070(16) 0.0033(15) 0.0179(14)
C47 0.100(4) 0.054(3) 0.039(2) 0.001(2) 0.028(2) 0.042(3)
C48 0.0299(18) 0.047(2) 0.056(2) -0.0033(19) -0.0075(17) 0.0184(16)
C49 0.0227(14) 0.0181(13) 0.0209(15) 0.0021(11) 0.0008(11) 0.0079(11)
C50 0.0314(16) 0.0294(16) 0.0219(16) 0.0048(13) 0.0027(13) 0.0161(13)
C51 0.088(3) 0.049(2) 0.055(3) 0.030(2) 0.038(2) 0.038(2)
C52 0.047(2) 0.078(3) 0.027(2) -0.013(2) -0.0007(17) 0.025(2)
C53 0.0398(19) 0.065(3) 0.033(2) 0.0122(18) 0.0120(16) 0.0307(18)
C54A 0.057(4) 0.062(6) 0.063(5) 0.006(5) 0.002(4) 0.024(4)
C55A 0.052(4) 0.072(6) 0.049(4) 0.003(4) 0.005(3) 0.023(4)
C56A 0.054(3) 0.062(4) 0.041(6) -0.002(3) 0.007(4) 0.019(3)
C57A 0.057(4) 0.062(6) 0.063(5) 0.006(5) 0.002(4) 0.024(4)
C58A 0.052(4) 0.072(6) 0.049(4) 0.003(4) 0.005(3) 0.023(4)
C59A 0.054(3) 0.062(4) 0.041(6) -0.002(3) 0.007(4) 0.019(3)
C54B 0.062(8) 0.075(13) 0.092(12) 0.009(9) -0.011(7) 0.022(9)
C55B 0.047(7) 0.082(10) 0.038(8) 0.000(7) -0.002(6) 0.029(7)
C56B 0.080(11) 0.064(7) 0.058(12) -0.018(8) -0.024(9) 0.028(7)
C57B 0.062(8) 0.075(13) 0.092(12) 0.009(9) -0.011(7) 0.022(9)
C58B 0.047(7) 0.082(10) 0.038(8) 0.000(7) -0.002(6) 0.029(7)
C59B 0.080(11) 0.064(7) 0.058(12) -0.018(8) -0.024(9) 0.028(7)
C60 0.071(11) 0.072(4) 0.080(9) 0.019(5) -0.009(8) 0.000(8)
C61 0.047(10) 0.089(5) 0.089(10) 0.037(6) -0.006(8) 0.001(8)
C62 0.075(10) 0.081(5) 0.105(9) 0.045(5) 0.037(8) 0.038(8)
C63 0.071(11) 0.072(4) 0.080(9) 0.019(5) -0.009(8) 0.000(8)
C64 0.047(10) 0.089(5) 0.089(10) 0.037(6) -0.006(8) 0.001(8)
C65 0.075(10) 0.081(5) 0.105(9) 0.045(5) 0.037(8) 0.038(8)
C66A 0.108(8) 0.083(6) 0.046(4) 0.008(4) 0.009(4) 0.073(7)
C67A 0.073(7) 0.066(6) 0.060(6) 0.000(5) 0.003(5) 0.039(6)
C68A 0.085(7) 0.073(6) 0.035(5) 0.001(4) 0.005(4) 0.044(6)
C69A 0.108(8) 0.083(6) 0.046(4) 0.008(4) 0.009(4) 0.073(7)
C70A 0.073(7) 0.066(6) 0.060(6) 0.000(5) 0.003(5) 0.039(6)
C71A 0.085(7) 0.073(6) 0.035(5) 0.001(4) 0.005(4) 0.044(6)
C66B 0.072(6) 0.067(6) 0.094(8) 0.000(6) 0.011(6) 0.044(5)
C67B 0.076(7) 0.086(8) 0.079(8) 0.023(7) 0.010(6) 0.056(6)
C68B 0.064(6) 0.079(8) 0.084(8) -0.024(6) 0.000(6) 0.041(6)
C69B 0.072(6) 0.067(6) 0.094(8) 0.000(6) 0.011(6) 0.044(5)
C70B 0.076(7) 0.086(8) 0.079(8) 0.023(7) 0.010(6) 0.056(6)
C71B 0.064(6) 0.079(8) 0.084(8) -0.024(6) 0.000(6) 0.041(6)
C66C 0.108(8) 0.083(6) 0.046(4) 0.008(4) 0.009(4) 0.073(7)
C67C 0.073(7) 0.066(6) 0.060(6) 0.000(5) 0.003(5) 0.039(6)
C68C 0.085(7) 0.073(6) 0.035(5) 0.001(4) 0.005(4) 0.044(6)
C69C 0.108(8) 0.083(6) 0.046(4) 0.008(4) 0.009(4) 0.073(7)
C70C 0.073(7) 0.066(6) 0.060(6) 0.000(5) 0.003(5) 0.039(6)
C71C 0.085(7) 0.073(6) 0.035(5) 0.001(4) 0.005(4) 0.044(6)
#==============================================================================
# MOLECULAR GEOMETRY
_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 P1 2.3533(8) . ?
Au1 Cl1 2.3608(8) . ?
Au1 P2 2.3657(8) . ?
P1 N2 1.723(2) . ?
P1 N1 1.739(2) . ?
P1 P2 2.6614(10) . ?
P2 N2 1.722(2) . ?
P2 C49 1.784(3) . ?
P3 C49 1.689(3) . ?
P3 N1 1.697(2) . ?
N1 C1 1.463(3) . ?
N2 C25 1.425(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.490(4) . ?
C3 C4 1.364(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.495(4) . ?
C7 C12 1.394(5) . ?
C7 C8 1.401(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.508(5) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(5) . ?
C10 C14 1.505(5) . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.503(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(4) . ?
C16 C21 1.400(5) . ?
C17 C18 1.396(4) . ?
C17 C22 1.500(4) . ?
C18 C19 1.402(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 C23 1.465(5) . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.517(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.410(4) . ?
C25 C26 1.410(4) . ?
C26 C27 1.395(4) . ?
C26 C31 1.492(4) . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(4) . ?
C29 H29 0.9500 . ?
C30 C40 1.497(4) . ?
C31 C32 1.404(5) . ?
C31 C36 1.410(4) . ?
C32 C33 1.394(5) . ?
C32 C37 1.497(4) . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 C38 1.502(5) . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C39 1.491(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.387(4) . ?
C40 C41 1.411(4) . ?
C41 C42 1.386(4) . ?
C41 C46 1.503(5) . ?
C42 C43 1.371(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(5) . ?
C43 C47 1.505(5) . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.503(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.545(4) . ?
C50 C53 1.517(4) . ?
C50 C52 1.527(5) . ?
C50 C51 1.527(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54A C55A 1.3900 . ?
C54A C59A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A H59A 0.9500 . ?
C54B C55B 1.3900 . ?
C54B C59B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B H59B 0.9500 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66A C67A 1.3900 . ?
C66A C71A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A H71A 0.9500 . ?
C66B C67B 1.3900 . ?
C66B C71B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B H71B 0.9500 . ?
C66C C67C 1.3900 . ?
C66C C71C 1.3900 . ?
C66C H66C 0.9500 . ?
C67C C68C 1.3900 . ?
C67C H67C 0.9500 . ?
C68C C69C 1.3900 . ?
C68C H68C 0.9500 . ?
C69C C70C 1.3900 . ?
C69C H69C 0.9500 . ?
C70C C71C 1.3900 . ?
C70C H70C 0.9500 . ?
C71C H71C 0.9500 . ?
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
P1 Au1 Cl1 171.30(3) . . ?
P1 Au1 P2 68.66(3) . . ?
Cl1 Au1 P2 111.07(3) . . ?
N2 P1 N1 98.30(11) . . ?
N2 P1 Au1 91.68(8) . . ?
N1 P1 Au1 105.23(8) . . ?
N2 P1 P2 39.40(8) . . ?
N1 P1 P2 91.71(8) . . ?
Au1 P1 P2 55.89(2) . . ?
N2 P2 C49 101.80(12) . . ?
N2 P2 Au1 91.28(8) . . ?
C49 P2 Au1 96.54(9) . . ?
N2 P2 P1 39.42(8) . . ?
C49 P2 P1 89.20(9) . . ?
Au1 P2 P1 55.45(2) . . ?
C49 P3 N1 105.88(13) . . ?
C1 N1 P3 113.79(19) . . ?
C1 N1 P1 120.31(19) . . ?
P3 N1 P1 125.43(14) . . ?
C25 N2 P2 123.34(18) . . ?
C25 N2 P1 127.39(19) . . ?
P2 N2 P1 101.18(12) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 N1 120.3(3) . . ?
C6 C1 N1 119.3(3) . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C7 126.3(3) . . ?
C3 C2 C7 115.6(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C16 119.0(3) . . ?
C1 C6 C16 121.4(3) . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 C2 120.2(3) . . ?
C8 C7 C2 119.8(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 119.4(3) . . ?
C7 C8 C13 121.2(3) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C14 120.4(3) . . ?
C11 C10 C14 121.2(3) . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 C15 118.5(3) . . ?
C7 C12 C15 122.1(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.8(3) . . ?
C17 C16 C6 121.1(3) . . ?
C21 C16 C6 119.1(3) . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 C22 121.5(3) . . ?
C18 C17 C22 119.5(3) . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 C23 119.8(4) . . ?
C18 C19 C23 122.3(4) . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C24 118.9(3) . . ?
C16 C21 C24 121.5(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.6(3) . . ?
C30 C25 N2 119.5(2) . . ?
C26 C25 N2 120.9(2) . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 C31 116.2(3) . . ?
C25 C26 C31 124.6(3) . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.9(3) . . ?
C29 C30 C40 115.9(3) . . ?
C25 C30 C40 124.9(2) . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 C26 119.3(3) . . ?
C36 C31 C26 120.6(3) . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 C37 118.9(3) . . ?
C31 C32 C37 122.2(3) . . ?
C34 C33 C32 122.7(3) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 117.5(3) . . ?
C33 C34 C38 120.9(4) . . ?
C35 C34 C38 121.6(3) . . ?
C34 C35 C36 122.5(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 C39 120.0(3) . . ?
C31 C36 C39 121.2(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.4(3) . . ?
C45 C40 C30 122.1(3) . . ?
C41 C40 C30 117.9(3) . . ?
C42 C41 C40 119.0(3) . . ?
C42 C41 C46 119.4(3) . . ?
C40 C41 C46 121.6(3) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 118.3(3) . . ?
C42 C43 C47 120.5(3) . . ?
C44 C43 C47 121.2(4) . . ?
C45 C44 C43 121.8(3) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C40 119.5(3) . . ?
C44 C45 C48 119.8(3) . . ?
C40 C45 C48 120.7(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P3 116.5(2) . . ?
C50 C49 P2 118.6(2) . . ?
P3 C49 P2 124.89(16) . . ?
C53 C50 C52 108.0(3) . . ?
C53 C50 C51 108.7(3) . . ?
C52 C50 C51 109.6(3) . . ?
C53 C50 C49 111.8(2) . . ?
C52 C50 C49 110.3(3) . . ?
C51 C50 C49 108.4(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C59A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A C54A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C54A C59A H59A 120.0 . . ?
C55B C54B C59B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C59B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C54B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C54B C59B H59B 120.0 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 H60 120.0 . . ?
C65 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
C67A C66A C71A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C71A C66A H66A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A C66A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C66A C71A H71A 120.0 . . ?
C67B C66B C71B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C71B C66B H66B 120.0 . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C71B C66B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C66B C71B H71B 120.0 . . ?
C67C C66C C71C 120.0 . . ?
C67C C66C H66C 120.0 . . ?
C71C C66C H66C 120.0 . . ?
C66C C67C C68C 120.0 . . ?
C66C C67C H67C 120.0 . . ?
C68C C67C H67C 120.0 . . ?
C69C C68C C67C 120.0 . . ?
C69C C68C H68C 120.0 . . ?
C67C C68C H68C 120.0 . . ?
C68C C69C C70C 120.0 . . ?
C68C C69C H69C 120.0 . . ?
C70C C69C H69C 120.0 . . ?
C71C C70C C69C 120.0 . . ?
C71C C70C H70C 120.0 . . ?
C69C C70C H70C 120.0 . . ?
C70C C71C C66C 120.0 . . ?
C70C C71C H71C 120.0 . . ?
C66C C71C H71C 120.0 . . ?
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
C49 P3 N1 C1 -162.94(19) . . . . ?
C49 P3 N1 P1 9.1(2) . . . . ?
N2 P1 N1 C1 -149.1(2) . . . . ?
Au1 P1 N1 C1 116.89(19) . . . . ?
P2 P1 N1 C1 171.90(19) . . . . ?
N2 P1 N1 P3 39.34(18) . . . . ?
Au1 P1 N1 P3 -54.70(16) . . . . ?
P2 P1 N1 P3 0.32(15) . . . . ?
C49 P2 N2 C25 -135.5(2) . . . . ?
Au1 P2 N2 C25 127.6(2) . . . . ?
P1 P2 N2 C25 150.6(3) . . . . ?
C49 P2 N2 P1 73.95(14) . . . . ?
Au1 P2 N2 P1 -23.00(10) . . . . ?
N1 P1 N2 C25 128.6(2) . . . . ?
Au1 P1 N2 C25 -125.8(2) . . . . ?
P2 P1 N2 C25 -148.9(3) . . . . ?
N1 P1 N2 P2 -82.53(13) . . . . ?
Au1 P1 N2 P2 23.13(11) . . . . ?
P3 N1 C1 C2 -55.5(3) . . . . ?
P1 N1 C1 C2 132.0(3) . . . . ?
P3 N1 C1 C6 121.2(3) . . . . ?
P1 N1 C1 C6 -51.3(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
N1 C1 C2 C3 176.4(3) . . . . ?
C6 C1 C2 C7 176.4(3) . . . . ?
N1 C1 C2 C7 -7.0(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C7 C2 C3 C4 -177.6(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C16 177.5(4) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
N1 C1 C6 C5 -176.1(3) . . . . ?
C2 C1 C6 C16 -176.9(3) . . . . ?
N1 C1 C6 C16 6.4(4) . . . . ?
C1 C2 C7 C12 112.5(4) . . . . ?
C3 C2 C7 C12 -70.8(4) . . . . ?
C1 C2 C7 C8 -76.2(4) . . . . ?
C3 C2 C7 C8 100.5(4) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C2 C7 C8 C9 -170.1(3) . . . . ?
C12 C7 C8 C13 -179.1(3) . . . . ?
C2 C7 C8 C13 9.6(4) . . . . ?
C7 C8 C9 C10 -2.4(5) . . . . ?
C13 C8 C9 C10 177.9(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C8 C9 C10 C14 -178.4(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C14 C10 C11 C12 -179.5(3) . . . . ?
C10 C11 C12 C7 -1.8(5) . . . . ?
C10 C11 C12 C15 177.6(3) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
C2 C7 C12 C11 172.1(3) . . . . ?
C8 C7 C12 C15 -178.7(3) . . . . ?
C2 C7 C12 C15 -7.4(5) . . . . ?
C5 C6 C16 C17 104.6(4) . . . . ?
C1 C6 C16 C17 -77.9(4) . . . . ?
C5 C6 C16 C21 -75.8(4) . . . . ?
C1 C6 C16 C21 101.6(4) . . . . ?
C21 C16 C17 C18 -5.2(4) . . . . ?
C6 C16 C17 C18 174.4(3) . . . . ?
C21 C16 C17 C22 174.5(3) . . . . ?
C6 C16 C17 C22 -5.9(4) . . . . ?
C16 C17 C18 C19 2.3(4) . . . . ?
C22 C17 C18 C19 -177.4(3) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C17 C18 C19 C23 179.6(3) . . . . ?
C18 C19 C20 C21 -2.8(5) . . . . ?
C23 C19 C20 C21 179.2(3) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C19 C20 C21 C24 -178.8(3) . . . . ?
C17 C16 C21 C20 4.2(4) . . . . ?
C6 C16 C21 C20 -175.4(3) . . . . ?
C17 C16 C21 C24 -177.1(3) . . . . ?
C6 C16 C21 C24 3.3(4) . . . . ?
P2 N2 C25 C30 56.3(3) . . . . ?
P1 N2 C25 C30 -161.1(2) . . . . ?
P2 N2 C25 C26 -121.7(3) . . . . ?
P1 N2 C25 C26 21.0(4) . . . . ?
C30 C25 C26 C27 8.2(4) . . . . ?
N2 C25 C26 C27 -173.9(3) . . . . ?
C30 C25 C26 C31 -162.2(3) . . . . ?
N2 C25 C26 C31 15.7(4) . . . . ?
C25 C26 C27 C28 -2.1(5) . . . . ?
C31 C26 C27 C28 169.1(3) . . . . ?
C26 C27 C28 C29 -4.2(6) . . . . ?
C27 C28 C29 C30 4.4(6) . . . . ?
C28 C29 C30 C25 1.7(5) . . . . ?
C28 C29 C30 C40 -173.1(3) . . . . ?
C26 C25 C30 C29 -8.0(4) . . . . ?
N2 C25 C30 C29 174.0(3) . . . . ?
C26 C25 C30 C40 166.3(3) . . . . ?
N2 C25 C30 C40 -11.7(4) . . . . ?
C27 C26 C31 C32 -101.9(4) . . . . ?
C25 C26 C31 C32 68.7(4) . . . . ?
C27 C26 C31 C36 70.6(4) . . . . ?
C25 C26 C31 C36 -118.8(3) . . . . ?
C36 C31 C32 C33 -0.5(4) . . . . ?
C26 C31 C32 C33 172.1(3) . . . . ?
C36 C31 C32 C37 -175.8(3) . . . . ?
C26 C31 C32 C37 -3.2(4) . . . . ?
C31 C32 C33 C34 -2.0(5) . . . . ?
C37 C32 C33 C34 173.5(3) . . . . ?
C32 C33 C34 C35 2.5(5) . . . . ?
C32 C33 C34 C38 -175.9(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C38 C34 C35 C36 177.9(3) . . . . ?
C34 C35 C36 C31 -1.9(5) . . . . ?
C34 C35 C36 C39 177.5(3) . . . . ?
C32 C31 C36 C35 2.3(5) . . . . ?
C26 C31 C36 C35 -170.2(3) . . . . ?
C32 C31 C36 C39 -177.1(3) . . . . ?
C26 C31 C36 C39 10.4(5) . . . . ?
C29 C30 C40 C45 -95.4(3) . . . . ?
C25 C30 C40 C45 90.1(4) . . . . ?
C29 C30 C40 C41 75.8(3) . . . . ?
C25 C30 C40 C41 -98.6(3) . . . . ?
C45 C40 C41 C42 0.7(4) . . . . ?
C30 C40 C41 C42 -170.8(3) . . . . ?
C45 C40 C41 C46 180.0(3) . . . . ?
C30 C40 C41 C46 8.5(4) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C46 C41 C42 C43 -179.6(3) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C41 C42 C43 C47 177.6(3) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C47 C43 C44 C45 -177.3(3) . . . . ?
C43 C44 C45 C40 -0.1(5) . . . . ?
C43 C44 C45 C48 178.7(3) . . . . ?
C41 C40 C45 C44 -0.5(4) . . . . ?
C30 C40 C45 C44 170.7(3) . . . . ?
C41 C40 C45 C48 -179.3(3) . . . . ?
C30 C40 C45 C48 -8.1(4) . . . . ?
N1 P3 C49 C50 157.9(2) . . . . ?
N1 P3 C49 P2 -19.7(2) . . . . ?
N2 P2 C49 C50 162.2(2) . . . . ?
Au1 P2 C49 C50 -105.1(2) . . . . ?
P1 P2 C49 C50 -160.2(2) . . . . ?
N2 P2 C49 P3 -20.2(2) . . . . ?
Au1 P2 C49 P3 72.48(18) . . . . ?
P1 P2 C49 P3 17.41(17) . . . . ?
P3 C49 C50 C53 165.9(2) . . . . ?
P2 C49 C50 C53 -16.2(3) . . . . ?
P3 C49 C50 C52 45.7(3) . . . . ?
P2 C49 C50 C52 -136.4(3) . . . . ?
P3 C49 C50 C51 -74.2(3) . . . . ?
P2 C49 C50 C51 103.6(3) . . . . ?
C59A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C54A 0.0 . . . . ?
C55A C54A C59A C58A 0.0 . . . . ?
C59B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C54B 0.0 . . . . ?
C55B C54B C59B C58B 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C71A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C66A 0.0 . . . . ?
C67A C66A C71A C70A 0.0 . . . . ?
C71B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C66B 0.0 . . . . ?
C67B C66B C71B C70B 0.0 . . . . ?
C71C C66C C67C C68C 0.0 . . . . ?
C66C C67C C68C C69C 0.0 . . . . ?
C67C C68C C69C C70C 0.0 . . . . ?
C68C C69C C70C C71C 0.0 . . . . ?
C69C C70C C71C C66C 0.0 . . . . ?
C67C C66C C71C C70C 0.0 . . . . ?
_refine_diff_density_max 1.148
_refine_diff_density_min -0.634
_refine_diff_density_rms 0.110
_shelxl_version_number 2013-4
_shelx_res_file
;
TITL a1 in P-1
CELL 0.71073 11.4133 11.8735 24.8622 97.632 90.569 114.933
ZERR 2.00 0.0011 0.0013 0.0025 0.003 0.003 0.003
LATT 1
SFAC C N P CL AU H
UNIT 136 4 6 2 2 148
LIST 4
TEMP -99.950
SIZE 0.060 0.100 0.130
OMIT -3 60
OMIT 0 1 1
OMIT -1 0 1
OMIT -1 0 2
OMIT 0 -1 1
OMIT -1 1 1
OMIT 0 0 3
OMIT 1 0 1
OMIT 1 0 2
OMIT 0 1 0
OMIT 0 -1 2
OMIT -1 1 0
OMIT 1 0 0
OMIT 0 0 2
OMIT 1 -1 2
OMIT 1 -1 1
OMIT -1 0 3
OMIT 2 -3 1
OMIT 1 -2 7
OMIT -4 1 10
OMIT 0 -6 6
OMIT -4 -1 3
OMIT -2 1 9
OMIT -3 0 1
EADP C66A C69A C66C C69C
EADP C67A C70A C67C C70C
EADP C68A C71A C68C C71C
EADP C66B C69B
EADP C67B C70B
EADP C68B C71B
EADP C60 C63
EADP C61 C64
EADP C62 C65
EADP C54A C57A
EADP C55A C58A
EADP C56A C59A
EADP C54B C57B
EADP C55B C58B
EADP C56B C59B
EQIV $1 1-x, 3-y, 1-z
FREE C60 C60_$1
FREE C60 C61_$1
FREE C60 C62_$1
FREE C60 C63_$1
FREE C60 C64_$1
FREE C60 C65_$1
FREE C61 C60_$1
FREE C61 C61_$1
FREE C61 C62_$1
FREE C61 C63_$1
FREE C61 C64_$1
FREE C61 C65_$1
FREE C62 C60_$1
FREE C62 C61_$1
FREE C62 C62_$1
FREE C62 C63_$1
FREE C62 C64_$1
FREE C62 C65_$1
FREE C63 C60_$1
FREE C63 C61_$1
FREE C63 C62_$1
FREE C63 C63_$1
FREE C63 C64_$1
FREE C63 C65_$1
FREE C64 C60_$1
FREE C64 C61_$1
FREE C64 C62_$1
FREE C64 C63_$1
FREE C64 C64_$1
FREE C64 C65_$1
FREE C65 C60_$1
FREE C65 C61_$1
FREE C65 C62_$1
FREE C65 C63_$1
FREE C65 C64_$1
FREE C65 C65_$1
ACTA
L.S. 20
FMAP 2
PLAN 20
BOND $H
CONF
SUMP 1 0 1 3 1 4 1 5
WGHT 0.034600 0.579000
FVAR 0.11519 0.64954 0.33879 0.36611 0.29511
AU1 5 0.005022 0.479080 0.256279 11.00000 0.02760 0.01891 =
0.02465 0.00058 -0.00167 0.00931
CL1 4 -0.214146 0.342999 0.263256 11.00000 0.03265 0.02680 =
0.07040 0.00810 0.01008 0.00950
P1 3 0.212542 0.619707 0.236735 11.00000 0.02690 0.01993 =
0.02228 0.00138 0.00029 0.01412
P2 3 0.049216 0.688936 0.292031 11.00000 0.02408 0.02103 =
0.02015 0.00274 0.00190 0.01306
P3 3 0.284426 0.701876 0.358807 11.00000 0.02440 0.02459 =
0.02295 0.00073 -0.00245 0.01172
N1 2 0.311424 0.649180 0.295408 11.00000 0.02326 0.01875 =
0.02660 0.00143 -0.00127 0.01211
N2 2 0.173936 0.745630 0.250264 11.00000 0.02821 0.02206 =
0.01918 0.00389 0.00548 0.01663
C1 1 0.419045 0.612761 0.294223 11.00000 0.02508 0.02555 =
0.03009 0.00504 0.00112 0.01599
C2 1 0.542099 0.698100 0.317101 11.00000 0.02992 0.02806 =
0.04064 0.00361 -0.00281 0.01691
C3 1 0.639708 0.656346 0.317704 11.00000 0.02993 0.03957 =
0.06719 -0.00013 -0.01140 0.01847
AFIX 43
H3 6 0.724023 0.713569 0.332809 11.00000 -1.20000
AFIX 0
C4 1 0.617911 0.536158 0.297324 11.00000 0.03812 0.04656 =
0.08691 -0.00307 -0.00830 0.03181
AFIX 43
H4 6 0.685664 0.509904 0.298880 11.00000 -1.20000
AFIX 0
C5 1 0.495920 0.452936 0.274357 11.00000 0.04380 0.03444 =
0.06188 -0.00162 -0.00139 0.02732
AFIX 43
H5 6 0.480476 0.369448 0.259654 11.00000 -1.20000
AFIX 0
C6 1 0.396090 0.489852 0.272541 11.00000 0.03142 0.02445 =
0.03918 0.00157 -0.00060 0.01724
C7 1 0.582833 0.833314 0.338859 11.00000 0.01836 0.02767 =
0.03618 0.00192 -0.00439 0.01082
C8 1 0.607049 0.920590 0.302844 11.00000 0.01837 0.03239 =
0.03327 0.00393 0.00055 0.00955
C9 1 0.664136 1.048503 0.323029 11.00000 0.02724 0.02905 =
0.04435 0.01046 0.00170 0.00870
AFIX 43
H9 6 0.683513 1.107563 0.298375 11.00000 -1.20000
AFIX 0
C10 1 0.693005 1.091089 0.377750 11.00000 0.03147 0.02935 =
0.04390 0.00156 -0.00484 0.00782
C11 1 0.666483 1.003183 0.412955 11.00000 0.03782 0.03406 =
0.03456 -0.00109 -0.01104 0.01154
AFIX 43
H11 6 0.685140 1.031602 0.450955 11.00000 -1.20000
AFIX 0
C12 1 0.613879 0.875878 0.394418 11.00000 0.02880 0.03203 =
0.03887 0.00712 -0.00516 0.01131
C13 1 0.573138 0.878630 0.242545 11.00000 0.03466 0.04160 =
0.04082 0.00829 0.00562 0.01178
AFIX 137
H13A 6 0.618789 0.949689 0.223079 11.00000 -1.50000
H13B 6 0.479464 0.847849 0.234961 11.00000 -1.50000
H13C 6 0.599117 0.811077 0.230400 11.00000 -1.50000
AFIX 0
C14 1 0.751502 1.229746 0.398695 11.00000 0.07433 0.03209 =
0.06265 0.00082 -0.01453 0.00986
AFIX 137
H14A 6 0.844422 1.259458 0.407966 11.00000 -1.50000
H14B 6 0.709393 1.245203 0.431199 11.00000 -1.50000
H14C 6 0.738773 1.274846 0.370555 11.00000 -1.50000
AFIX 0
C15 1 0.593096 0.787466 0.435116 11.00000 0.05318 0.04449 =
0.04195 0.01217 -0.01460 0.01287
AFIX 137
H15A 6 0.511314 0.712654 0.425013 11.00000 -1.50000
H15B 6 0.589662 0.829491 0.471363 11.00000 -1.50000
H15C 6 0.664761 0.762605 0.435508 11.00000 -1.50000
AFIX 0
C16 1 0.267303 0.398468 0.245320 11.00000 0.03372 0.02029 =
0.03753 0.00004 -0.00447 0.01977
C17 1 0.163031 0.338347 0.275641 11.00000 0.04074 0.01933 =
0.03191 0.00126 -0.00295 0.02079
C18 1 0.041799 0.262413 0.248560 11.00000 0.03638 0.01992 =
0.04434 0.00251 -0.00167 0.01507
AFIX 43
H18 6 -0.030234 0.223705 0.269186 11.00000 -1.20000
AFIX 0
C19 1 0.023928 0.241978 0.191633 11.00000 0.04399 0.02457 =
0.05110 -0.00387 -0.00815 0.02035
C20 1 0.131062 0.296755 0.162841 11.00000 0.05964 0.03386 =
0.03035 -0.00388 -0.00865 0.03155
AFIX 43
H20 6 0.121506 0.280825 0.124208 11.00000 -1.20000
AFIX 0
C21 1 0.251895 0.374095 0.188422 11.00000 0.04578 0.02770 =
0.03537 -0.00001 0.00186 0.02633
C22 1 0.178385 0.352983 0.336509 11.00000 0.04738 0.02594 =
0.03805 0.00496 0.00045 0.01702
AFIX 137
H22A 6 0.222074 0.302784 0.346950 11.00000 -1.50000
H22B 6 0.092841 0.324096 0.351107 11.00000 -1.50000
H22C 6 0.230273 0.441630 0.351233 11.00000 -1.50000
AFIX 0
C23 1 -0.102278 0.162033 0.162458 11.00000 0.07502 0.03638 =
0.04333 -0.01294 -0.03149 0.02973
AFIX 137
H23A 6 -0.108467 0.192914 0.128381 11.00000 -1.50000
H23B 6 -0.171320 0.164181 0.185100 11.00000 -1.50000
H23C 6 -0.111486 0.075517 0.154375 11.00000 -1.50000
AFIX 0
C24 1 0.364480 0.432849 0.153848 11.00000 0.05448 0.05336 =
0.04538 0.00695 0.01294 0.03446
AFIX 137
H24A 6 0.333752 0.408153 0.115280 11.00000 -1.50000
H24B 6 0.430983 0.403789 0.160924 11.00000 -1.50000
H24C 6 0.401422 0.524553 0.163011 11.00000 -1.50000
AFIX 0
C25 1 0.184536 0.835385 0.215571 11.00000 0.02222 0.02225 =
0.02325 0.00574 0.00416 0.01224
C26 1 0.188983 0.807945 0.158878 11.00000 0.03980 0.02719 =
0.02698 0.00815 0.00847 0.02185
C27 1 0.212014 0.903252 0.127494 11.00000 0.06911 0.04222 =
0.02404 0.01408 0.01660 0.03130
AFIX 43
H27 6 0.218085 0.886531 0.089436 11.00000 -1.20000
AFIX 0
C28 1 0.226159 1.020778 0.150215 11.00000 0.07146 0.03767 =
0.03382 0.01795 0.02122 0.03189
AFIX 43
H28 6 0.247551 1.085880 0.128514 11.00000 -1.20000
AFIX 0
C29 1 0.209086 1.043289 0.204598 11.00000 0.04694 0.02287 =
0.03692 0.00999 0.01283 0.01971
AFIX 43
H29 6 0.212782 1.122636 0.219693 11.00000 -1.20000
AFIX 0
C30 1 0.186405 0.951592 0.238052 11.00000 0.02436 0.02137 =
0.02336 0.00197 0.00336 0.01208
C31 1 0.151530 0.679349 0.128340 11.00000 0.04605 0.03074 =
0.01638 0.00256 0.00158 0.02249
C32 1 0.020905 0.592121 0.123323 11.00000 0.04668 0.03473 =
0.02008 0.00193 -0.00547 0.02432
C33 1 -0.015240 0.478015 0.089181 11.00000 0.04979 0.03409 =
0.03384 -0.00034 -0.01042 0.02023
AFIX 43
H33 6 -0.103121 0.417947 0.086715 11.00000 -1.20000
AFIX 0
C34 1 0.071442 0.448731 0.058806 11.00000 0.07077 0.03433 =
0.02655 -0.00272 -0.00637 0.03196
C35 1 0.200080 0.535971 0.064755 11.00000 0.06758 0.04689 =
0.02221 0.00130 0.00661 0.04064
AFIX 43
H35 6 0.261293 0.517200 0.044390 11.00000 -1.20000
AFIX 0
C36 1 0.242839 0.649615 0.099302 11.00000 0.05108 0.03898 =
0.02164 0.00365 0.00528 0.02525
C37 1 -0.082039 0.621351 0.150060 11.00000 0.04277 0.04687 =
0.03639 -0.00253 -0.00717 0.02710
AFIX 137
H37A 6 -0.163602 0.577762 0.127290 11.00000 -1.50000
H37B 6 -0.055920 0.712173 0.154632 11.00000 -1.50000
H37C 6 -0.093989 0.593255 0.185760 11.00000 -1.50000
AFIX 0
C38 1 0.026567 0.328241 0.019739 11.00000 0.09175 0.04271 =
0.03650 -0.01198 -0.01049 0.03753
AFIX 137
H38A 6 0.001858 0.341411 -0.015951 11.00000 -1.50000
H38B 6 -0.048318 0.263152 0.033342 11.00000 -1.50000
H38C 6 0.096879 0.301540 0.016335 11.00000 -1.50000
AFIX 0
C39 1 0.383316 0.737192 0.105607 11.00000 0.05852 0.05021 =
0.03981 -0.00138 0.01510 0.02775
AFIX 137
H39A 6 0.431703 0.699399 0.083399 11.00000 -1.50000
H39B 6 0.414904 0.753137 0.143910 11.00000 -1.50000
H39C 6 0.395685 0.816611 0.093658 11.00000 -1.50000
AFIX 0
C40 1 0.154168 0.982197 0.294749 11.00000 0.02908 0.01822 =
0.02687 0.00522 0.00548 0.01284
C41 1 0.028417 0.973525 0.302235 11.00000 0.02922 0.02111 =
0.03499 0.00629 0.00804 0.01421
C42 1 0.001742 1.018354 0.352754 11.00000 0.03988 0.02820 =
0.04190 0.01069 0.01850 0.02033
AFIX 43
H42 6 -0.082799 1.012904 0.357750 11.00000 -1.20000
AFIX 0
C43 1 0.093584 1.070321 0.395739 11.00000 0.06060 0.02702 =
0.03198 0.00718 0.01624 0.02420
C44 1 0.216172 1.077044 0.387834 11.00000 0.05381 0.03003 =
0.02750 -0.00117 -0.00389 0.01916
AFIX 43
H44 6 0.280513 1.112221 0.417380 11.00000 -1.20000
AFIX 0
C45 1 0.247525 1.033935 0.338084 11.00000 0.03409 0.02408 =
0.03095 0.00109 -0.00203 0.01511
C46 1 -0.076302 0.918294 0.256649 11.00000 0.02805 0.03820 =
0.04854 0.00697 0.00333 0.01793
AFIX 137
H46A 6 -0.047042 0.964091 0.225748 11.00000 -1.50000
H46B 6 -0.154578 0.925145 0.269083 11.00000 -1.50000
H46C 6 -0.095583 0.829624 0.245386 11.00000 -1.50000
AFIX 0
C47 1 0.062610 1.122702 0.449403 11.00000 0.10043 0.05439 =
0.03907 0.00092 0.02793 0.04187
AFIX 137
H47A 6 0.061139 1.203629 0.446540 11.00000 -1.50000
H47B 6 0.128882 1.134615 0.477716 11.00000 -1.50000
H47C 6 -0.022354 1.063963 0.458888 11.00000 -1.50000
AFIX 0
C48 1 0.382802 1.045901 0.331201 11.00000 0.02987 0.04657 =
0.05569 -0.00333 -0.00750 0.01836
AFIX 137
H48A 6 0.379260 0.964114 0.315698 11.00000 -1.50000
H48B 6 0.432096 1.074246 0.366702 11.00000 -1.50000
H48C 6 0.425235 1.107145 0.306717 11.00000 -1.50000
AFIX 0
C49 1 0.133942 0.695434 0.353889 11.00000 0.02272 0.01812 =
0.02085 0.00208 0.00084 0.00790
C50 1 0.064606 0.689983 0.407173 11.00000 0.03138 0.02943 =
0.02186 0.00478 0.00269 0.01613
C51 1 0.020909 0.558369 0.422205 11.00000 0.08754 0.04885 =
0.05547 0.02986 0.03829 0.03829
AFIX 137
H51A 6 -0.040956 0.496627 0.393484 11.00000 -1.50000
H51B 6 -0.020633 0.554113 0.456658 11.00000 -1.50000
H51C 6 0.096276 0.539909 0.426121 11.00000 -1.50000
AFIX 0
C52 1 0.156527 0.786843 0.452970 11.00000 0.04696 0.07812 =
0.02696 -0.01256 -0.00067 0.02514
AFIX 137
H52A 6 0.232173 0.769621 0.458541 11.00000 -1.50000
H52B 6 0.111618 0.781876 0.486576 11.00000 -1.50000
H52C 6 0.184794 0.871207 0.443189 11.00000 -1.50000
AFIX 0
C53 1 -0.053231 0.716694 0.401053 11.00000 0.03979 0.06517 =
0.03347 0.01217 0.01203 0.03071
AFIX 137
H53A 6 -0.026741 0.799890 0.390212 11.00000 -1.50000
H53B 6 -0.093215 0.714633 0.435828 11.00000 -1.50000
H53C 6 -0.115867 0.652815 0.373165 11.00000 -1.50000
AFIX 66
MOLE 2
PART 1
C54A 1 0.563633 1.111176 0.128910 21.00000 0.05686 0.06196 =
0.06257 0.00560 0.00175 0.02390
AFIX 43
H54A 6 0.536673 1.061464 0.157284 21.00000 -1.20000
AFIX 65
C55A 1 0.570456 1.231954 0.136049 21.00000 0.05215 0.07169 =
0.04858 0.00276 0.00487 0.02298
AFIX 43
H55A 6 0.548158 1.264790 0.169302 21.00000 -1.20000
AFIX 65
C56A 1 0.609903 1.304690 0.094534 21.00000 0.05419 0.06235 =
0.04089 -0.00203 0.00664 0.01940
AFIX 43
H56A 6 0.614566 1.387237 0.099414 21.00000 -1.20000
AFIX 65
C57A 1 0.642528 1.256647 0.045879 21.00000 0.05686 0.06196 =
0.06257 0.00560 0.00175 0.02390
AFIX 43
H57A 6 0.669489 1.306359 0.017505 21.00000 -1.20000
AFIX 65
C58A 1 0.635706 1.135868 0.038739 21.00000 0.05215 0.07169 =
0.04858 0.00276 0.00487 0.02298
AFIX 43
H58A 6 0.658004 1.103034 0.005486 21.00000 -1.20000
AFIX 65
C59A 1 0.596259 1.063132 0.080254 21.00000 0.05419 0.06235 =
0.04089 -0.00203 0.00664 0.01940
AFIX 43
H59A 6 0.591596 0.980585 0.075374 21.00000 -1.20000
AFIX 66
PART 2
C54B 1 0.574979 1.193581 0.143485 -21.00000 0.06193 0.07470 =
0.09201 0.00909 -0.01145 0.02164
AFIX 43
H54B 6 0.553006 1.194385 0.180245 -21.00000 -1.20000
AFIX 65
C55B 1 0.610999 1.301673 0.119579 -21.00000 0.04674 0.08202 =
0.03774 0.00001 -0.00196 0.02870
AFIX 43
H55B 6 0.613644 1.376354 0.140000 -21.00000 -1.20000
AFIX 65
C56B 1 0.643148 1.300496 0.065794 -21.00000 0.08014 0.06421 =
0.05753 -0.01850 -0.02423 0.02806
AFIX 43
H56B 6 0.667766 1.374372 0.049456 -21.00000 -1.20000
AFIX 65
C57B 1 0.639278 1.191227 0.035915 -21.00000 0.06193 0.07470 =
0.09201 0.00909 -0.01145 0.02164
AFIX 43
H57B 6 0.661251 1.190423 -0.000845 -21.00000 -1.20000
AFIX 65
C58B 1 0.603258 1.083134 0.059820 -21.00000 0.04674 0.08202 =
0.03774 0.00001 -0.00196 0.02870
AFIX 43
H58B 6 0.600613 1.008454 0.039399 -21.00000 -1.20000
AFIX 65
C59B 1 0.571108 1.084310 0.113605 -21.00000 0.08014 0.06421 =
0.05753 -0.01850 -0.02423 0.02806
AFIX 43
H59B 6 0.546490 1.010433 0.129944 -21.00000 -1.20000
AFIX 66
PART 0
MOLE 3
C60 1 0.451740 1.437337 0.450531 10.50000 0.07113 0.07157 =
0.07967 0.01857 -0.00856 -0.00020
AFIX 43
H60 6 0.431851 1.395890 0.413979 10.50000 -1.20000
AFIX 65
C61 1 0.356767 1.456679 0.479620 10.50000 0.04715 0.08907 =
0.08911 0.03719 -0.00616 0.00068
AFIX 43
H61 6 0.271967 1.428453 0.462949 10.50000 -1.20000
AFIX 65
C62 1 0.385868 1.517321 0.533102 10.50000 0.07475 0.08100 =
0.10509 0.04477 0.03717 0.03762
AFIX 43
H62 6 0.320958 1.530541 0.552983 10.50000 -1.20000
AFIX 65
C63 1 0.509943 1.558621 0.557496 10.50000 0.07113 0.07157 =
0.07967 0.01857 -0.00856 -0.00020
AFIX 43
H63 6 0.529832 1.600066 0.594048 10.50000 -1.20000
AFIX 65
C64 1 0.604917 1.539279 0.528407 10.50000 0.04715 0.08907 =
0.08911 0.03719 -0.00616 0.00068
AFIX 43
H64 6 0.689716 1.567506 0.545079 10.50000 -1.20000
AFIX 65
C65 1 0.575818 1.478637 0.474925 10.50000 0.07475 0.08100 =
0.10509 0.04477 0.03717 0.03762
AFIX 43
H65 6 0.640728 1.465418 0.455045 10.50000 -1.20000
AFIX 66
MOLE 4
PART 1
C66A 1 -0.243665 0.794006 0.071286 31.00000 0.10751 0.08263 =
0.04644 0.00829 0.00923 0.07273
AFIX 43
H66A 6 -0.279291 0.743065 0.098677 31.00000 -1.20000
AFIX 65
C67A 1 -0.320542 0.781274 0.025123 31.00000 0.07337 0.06632 =
0.05984 -0.00001 0.00315 0.03857
AFIX 43
H67A 6 -0.408712 0.721630 0.020963 31.00000 -1.20000
AFIX 65
C68A 1 -0.268415 0.855809 -0.014955 31.00000 0.08549 0.07257 =
0.03536 0.00123 0.00471 0.04402
AFIX 43
H68A 6 -0.320958 0.847106 -0.046505 31.00000 -1.20000
AFIX 65
C69A 1 -0.139410 0.943076 -0.008869 31.00000 0.10751 0.08263 =
0.04644 0.00829 0.00923 0.07273
AFIX 43
H69A 6 -0.103783 0.994017 -0.036260 31.00000 -1.20000
AFIX 65
C70A 1 -0.062530 0.955809 0.037294 31.00000 0.07337 0.06632 =
0.05984 -0.00001 0.00315 0.03857
AFIX 43
H70A 6 0.025639 1.015453 0.041453 31.00000 -1.20000
AFIX 65
C71A 1 -0.114656 0.881276 0.077372 31.00000 0.08549 0.07257 =
0.03536 0.00123 0.00471 0.04402
AFIX 43
H71A 6 -0.062112 0.889978 0.108922 31.00000 -1.20000
AFIX 66
PART 2
C66B 1 -0.251550 0.849036 0.044025 41.00000 0.07155 0.06654 =
0.09377 0.00044 0.01054 0.04355
AFIX 43
H66B 6 -0.198697 0.934766 0.041649 41.00000 -1.20000
AFIX 65
C67B 1 -0.326497 0.768511 -0.001528 41.00000 0.07561 0.08612 =
0.07919 0.02264 0.01027 0.05618
AFIX 43
H67B 6 -0.324867 0.799206 -0.035037 41.00000 -1.20000
AFIX 65
C68B 1 -0.403829 0.643075 0.001948 41.00000 0.06402 0.07919 =
0.08400 -0.02366 0.00024 0.04074
AFIX 43
H68B 6 -0.455052 0.588040 -0.029185 41.00000 -1.20000
AFIX 65
C69B 1 -0.406214 0.598163 0.050978 41.00000 0.07155 0.06654 =
0.09377 0.00044 0.01054 0.04355
AFIX 43
H69B 6 -0.459068 0.512433 0.053353 41.00000 -1.20000
AFIX 65
C70B 1 -0.331268 0.678686 0.096531 41.00000 0.07561 0.08612 =
0.07919 0.02264 0.01027 0.05618
AFIX 43
H70B 6 -0.332899 0.647991 0.130040 41.00000 -1.20000
AFIX 65
C71B 1 -0.253935 0.804123 0.093055 41.00000 0.06402 0.07919 =
0.08400 -0.02366 0.00024 0.04074
AFIX 43
H71B 6 -0.202713 0.859157 0.124189 41.00000 -1.20000
AFIX 66
PART 3
C66C 1 -0.186239 0.929838 0.002614 51.00000 0.10751 0.08263 =
0.04644 0.00829 0.00923 0.07273
AFIX 43
H66C 6 -0.152399 0.996164 -0.018506 51.00000 -1.20000
AFIX 65
C67C 1 -0.300953 0.824861 -0.015365 51.00000 0.07337 0.06632 =
0.05984 -0.00001 0.00315 0.03857
AFIX 43
H67C 6 -0.345516 0.819441 -0.048772 51.00000 -1.20000
AFIX 65
C68C 1 -0.350466 0.727815 0.015536 51.00000 0.08549 0.07257 =
0.03536 0.00123 0.00471 0.04402
AFIX 43
H68C 6 -0.428868 0.656068 0.003248 51.00000 -1.20000
AFIX 65
C69C 1 -0.285264 0.735744 0.064416 51.00000 0.10751 0.08263 =
0.04644 0.00829 0.00923 0.07273
AFIX 43
H69C 6 -0.319105 0.669417 0.085535 51.00000 -1.20000
AFIX 65
C70C 1 -0.170550 0.840720 0.082395 51.00000 0.07337 0.06632 =
0.05984 -0.00001 0.00315 0.03857
AFIX 43
H70C 6 -0.125987 0.846139 0.115803 51.00000 -1.20000
AFIX 65
C71C 1 -0.121036 0.937767 0.051495 51.00000 0.08549 0.07257 =
0.03536 0.00123 0.00471 0.04402
AFIX 43
H71C 6 -0.042633 1.009514 0.063783 51.00000 -1.20000
AFIX 0
HKLF 4
REM a1 in P-1
REM R1 = 0.0394 for 13734 Fo > 4sig(Fo) and 0.0632 for all 17595 data
REM 686 parameters refined using 1 restraints
END
WGHT 0.0346 0.5790
REM Highest difference peak 1.148, deepest hole -0.634, 1-sigma level 0.110
Q1 1 -0.0262 0.2044 0.1602 11.00000 0.05 1.15
Q2 1 0.0396 0.7610 0.3489 11.00000 0.05 0.82
Q3 1 -0.1037 0.4040 0.2456 11.00000 0.05 0.74
Q4 1 -0.1436 0.4398 0.2662 11.00000 0.05 0.66
Q5 1 -0.1014 0.1249 0.1376 11.00000 0.05 0.66
Q6 1 0.0037 0.4964 0.2142 11.00000 0.05 0.51
Q7 1 -0.1463 0.1080 0.1702 11.00000 0.05 0.50
Q8 1 0.0389 0.4371 0.2914 11.00000 0.05 0.50
Q9 1 0.0606 0.4415 0.2162 11.00000 0.05 0.48
Q10 1 0.5627 1.2397 0.1031 11.00000 0.05 0.47
Q11 1 0.1999 0.7573 0.1502 11.00000 0.05 0.47
Q12 1 0.2800 0.6792 0.2742 11.00000 0.05 0.47
Q13 1 0.0199 0.6600 0.2130 11.00000 0.05 0.46
Q14 1 0.4099 0.8109 0.1297 11.00000 0.05 0.45
Q15 1 0.3205 0.6642 0.2595 11.00000 0.05 0.45
Q16 1 0.6657 1.0984 0.0430 11.00000 0.05 0.45
Q17 1 0.1666 0.8936 0.2220 11.00000 0.05 0.45
Q18 1 0.1264 0.5647 0.2603 11.00000 0.05 0.43
Q19 1 0.8628 1.2179 0.4099 11.00000 0.05 0.42
Q20 1 0.5614 0.4786 0.2726 11.00000 0.05 0.42
;
_shelx_res_checksum 67848