# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah302a_2
_database_code_depnum_ccdc_archive 'CCDC 1457705'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;

_vrf_CHEMW03_ah302a_2            
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: PLATON/SQUEEZE was used to treat the heavily disordered 
benzene molecules in the unit cell. These were removed from the 
model, but included in the empirical formula. Additional PLATON/SQUEEZE 
details appear in _refine_special_details.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 N2 P -, C14 H24 N4 P +, 5.41 (C6 H6)'
_chemical_formula_sum            'C94.45 H106.45 N6 P2'
_chemical_formula_weight         1387.64

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      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                   12.2213(6)
_cell_length_b                   16.2437(9)
_cell_length_c                   22.0973(12)
_cell_angle_alpha                97.700(3)
_cell_angle_beta                 93.029(3)
_cell_angle_gamma                106.714(2)
_cell_volume                     4144.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.33

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             1490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(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            133897
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18856
_reflns_number_gt                12108
_reflns_threshold_expression     'I > 2σ(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), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.027 0.500 0.550 1644 431 ' '
_platon_squeeze_details          
;
The unit cell contains in average 10.82 benzene molecules which have been 
treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²] where P=(Fo²+2Fc²)/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         18856
_refine_ls_number_parameters     657
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.959
_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
P1 P 0.76677(3) 0.85186(2) 0.23098(2) 0.02563(10) Uani 1 1 d . . . . .
P2 P 0.56223(4) 0.20706(3) 0.22823(2) 0.03866(12) Uani 1 1 d . . . . .
N1 N 0.76295(10) 0.92712(8) 0.19272(5) 0.0268(3) Uani 1 1 d . . . . .
N2 N 0.64694(10) 0.82482(8) 0.25952(5) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.34785(11) 0.23673(8) 0.25137(6) 0.0327(3) Uani 1 1 d . . . . .
N4 N 0.46282(12) 0.33879(8) 0.21178(6) 0.0385(3) Uani 1 1 d . . . . .
N5 N 0.38530(10) 0.07555(8) 0.14900(5) 0.0263(3) Uani 1 1 d . . . . .
N6 N 0.48225(10) 0.02554(8) 0.21168(6) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.85322(12) 0.96870(9) 0.16167(6) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.96212(12) 1.01981(9) 0.19037(6) 0.0259(3) Uani 1 1 d . . . . .
C3 C 1.04506(13) 1.06338(10) 0.15524(7) 0.0283(3) Uani 1 1 d . . . . .
H3 H 1.1184 1.0969 0.1749 0.034 Uiso 1 1 calc R U . . .
C4 C 1.02358(13) 1.05912(10) 0.09267(7) 0.0306(3) Uani 1 1 d . . . . .
H4 H 1.0810 1.0895 0.0696 0.037 Uiso 1 1 calc R U . . .
C5 C 0.91703(13) 1.00986(10) 0.06426(7) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.9013 1.0069 0.0213 0.036 Uiso 1 1 calc R U . . .
C6 C 0.83264(12) 0.96464(9) 0.09733(6) 0.0255(3) Uani 1 1 d . . . . .
C7 C 0.99395(12) 1.03146(10) 0.25809(6) 0.0269(3) Uani 1 1 d . . . . .
C8 C 1.06427(13) 0.98669(10) 0.28147(7) 0.0307(3) Uani 1 1 d . . . . .
C9 C 1.10274(14) 1.00525(11) 0.34366(7) 0.0400(4) Uani 1 1 d . . . . .
H9 H 1.1512 0.9749 0.3592 0.048 Uiso 1 1 calc R U . . .
C10 C 1.07239(16) 1.06658(12) 0.38344(7) 0.0457(5) Uani 1 1 d . . . . .
C11 C 1.00059(16) 1.10931(11) 0.35982(7) 0.0426(4) Uani 1 1 d . . . . .
H11 H 0.9784 1.1512 0.3867 0.051 Uiso 1 1 calc R U . . .
C12 C 0.95998(14) 1.09277(10) 0.29795(7) 0.0327(4) Uani 1 1 d . . . . .
C13 C 1.09879(15) 0.91804(11) 0.24124(8) 0.0388(4) Uani 1 1 d . . . . .
H13A H 1.0300 0.8742 0.2199 0.058 Uiso 0.67(4) 1 calc R U P A 1
H13B H 1.1414 0.8902 0.2665 0.058 Uiso 0.67(4) 1 calc R U P A 1
H13C H 1.1476 0.9449 0.2111 0.058 Uiso 0.67(4) 1 calc R U P A 1
H13D H 1.1790 0.9226 0.2531 0.058 Uiso 0.33(4) 1 calc R U P A 2
H13E H 1.0905 0.9264 0.1983 0.058 Uiso 0.33(4) 1 calc R U P A 2
H13F H 1.0495 0.8604 0.2460 0.058 Uiso 0.33(4) 1 calc R U P A 2
C14 C 1.1140(2) 1.08440(16) 0.45076(8) 0.0684(7) Uani 1 1 d . . . . .
H14A H 1.1981 1.1052 0.4557 0.103 Uiso 0.68(4) 1 calc R U P B 1
H14B H 1.0875 1.0307 0.4685 0.103 Uiso 0.68(4) 1 calc R U P B 1
H14C H 1.0835 1.1288 0.4719 0.103 Uiso 0.68(4) 1 calc R U P B 1
H14D H 1.1513 1.1469 0.4632 0.103 Uiso 0.32(4) 1 calc R U P B 2
H14E H 1.1692 1.0525 0.4581 0.103 Uiso 0.32(4) 1 calc R U P B 2
H14F H 1.0487 1.0654 0.4747 0.103 Uiso 0.32(4) 1 calc R U P B 2
C15 C 0.88143(15) 1.14027(11) 0.27441(8) 0.0405(4) Uani 1 1 d . . . . .
H15A H 0.9242 1.1845 0.2513 0.061 Uiso 1 1 calc R U . . .
H15B H 0.8517 1.1684 0.3091 0.061 Uiso 1 1 calc R U . . .
H15C H 0.8173 1.0988 0.2475 0.061 Uiso 1 1 calc R U . . .
C16 C 0.71812(12) 0.91063(10) 0.06640(6) 0.0265(3) Uani 1 1 d . . . . .
C17 C 0.62858(12) 0.94810(10) 0.06193(6) 0.0271(3) Uani 1 1 d . . . . .
C18 C 0.52180(13) 0.89673(11) 0.03387(7) 0.0312(4) Uani 1 1 d . . . . .
H18 H 0.4615 0.9224 0.0303 0.037 Uiso 1 1 calc R U . . .
C19 C 0.50056(13) 0.80934(11) 0.01096(7) 0.0324(4) Uani 1 1 d . . . . .
C20 C 0.58996(14) 0.77335(10) 0.01641(7) 0.0331(4) Uani 1 1 d . . . . .
H20 H 0.5767 0.7134 0.0012 0.040 Uiso 1 1 calc R U . . .
C21 C 0.69861(13) 0.82243(10) 0.04352(6) 0.0290(3) Uani 1 1 d . . . . .
C22 C 0.64748(14) 1.04153(10) 0.08887(7) 0.0328(4) Uani 1 1 d . . . . .
H22A H 0.7056 1.0791 0.0676 0.049 Uiso 1 1 calc R U . . .
H22B H 0.6739 1.0505 0.1326 0.049 Uiso 1 1 calc R U . . .
H22C H 0.5753 1.0560 0.0840 0.049 Uiso 1 1 calc R U . . .
C23 C 0.38428(15) 0.75502(12) -0.01977(9) 0.0457(4) Uani 1 1 d . . . . .
H23A H 0.3736 0.7701 -0.0607 0.069 Uiso 0.67(3) 1 calc R U P C 1
H23B H 0.3244 0.7664 0.0049 0.069 Uiso 0.67(3) 1 calc R U P C 1
H23C H 0.3793 0.6932 -0.0234 0.069 Uiso 0.67(3) 1 calc R U P C 1
H23D H 0.3498 0.7100 0.0048 0.069 Uiso 0.33(3) 1 calc R U P C 2
H23E H 0.3929 0.7275 -0.0608 0.069 Uiso 0.33(3) 1 calc R U P C 2
H23F H 0.3346 0.7923 -0.0233 0.069 Uiso 0.33(3) 1 calc R U P C 2
C24 C 0.79311(15) 0.78064(11) 0.04992(8) 0.0392(4) Uani 1 1 d . . . . .
H24A H 0.7725 0.7248 0.0224 0.059 Uiso 0.85(6) 1 calc R U P D 1
H24B H 0.8035 0.7710 0.0924 0.059 Uiso 0.85(6) 1 calc R U P D 1
H24C H 0.8647 0.8190 0.0391 0.059 Uiso 0.85(6) 1 calc R U P D 1
H24D H 0.8392 0.8054 0.0893 0.059 Uiso 0.15(6) 1 calc R U P D 2
H24E H 0.8421 0.7916 0.0164 0.059 Uiso 0.15(6) 1 calc R U P D 2
H24F H 0.7594 0.7178 0.0482 0.059 Uiso 0.15(6) 1 calc R U P D 2
C25A C 0.6230(8) 0.7547(3) 0.2985(2) 0.0296(5) Uani 0.488(5) 1 d DG . P E 1
C26A C 0.6380(7) 0.6738(3) 0.2799(2) 0.0304(5) Uani 0.488(5) 1 d DG . P E 1
C27A C 0.6196(4) 0.6123(3) 0.3193(2) 0.0307(6) Uani 0.488(5) 1 d DG . P E 1
H27A H 0.6299 0.5570 0.3065 0.037 Uiso 0.488(5) 1 calc R U P E 1
C28A C 0.5862(3) 0.6317(2) 0.37730(17) 0.0296(5) Uani 0.488(5) 1 d DG . P E 1
H28A H 0.5736 0.5896 0.4042 0.036 Uiso 0.488(5) 1 calc R U P E 1
C29A C 0.5712(3) 0.7126(2) 0.39594(16) 0.0304(5) Uani 0.488(5) 1 d DG . P E 1
H29A H 0.5483 0.7258 0.4356 0.037 Uiso 0.488(5) 1 calc R U P E 1
C30A C 0.5896(6) 0.7741(2) 0.3565(2) 0.0307(6) Uani 0.488(5) 1 d DG . P E 1
C31A C 0.6565(10) 0.6418(10) 0.2145(3) 0.0289(4) Uani 0.488(5) 1 d D . P E 1
C32A C 0.5734(8) 0.6303(7) 0.1650(3) 0.0304(5) Uani 0.488(5) 1 d D . P E 1
C33A C 0.5890(5) 0.5906(4) 0.1076(3) 0.0297(5) Uani 0.488(5) 1 d D . P E 1
H33A H 0.5315 0.5813 0.0746 0.036 Uiso 0.488(5) 1 calc R U P E 1
C34A C 0.6855(4) 0.5643(4) 0.09666(19) 0.0289(4) Uani 0.488(5) 1 d D . P E 1
C35A C 0.7654(6) 0.5747(4) 0.1461(2) 0.0304(5) Uani 0.488(5) 1 d D . P E 1
H35A H 0.8311 0.5556 0.1398 0.036 Uiso 0.488(5) 1 calc R U P E 1
C36A C 0.7526(8) 0.6121(5) 0.2046(3) 0.0297(5) Uani 0.488(5) 1 d D . P E 1
C37A C 0.4698(12) 0.6608(13) 0.1712(6) 0.0405(10) Uani 0.488(5) 1 d D . P E 1
H37A H 0.4893 0.7223 0.1664 0.061 Uiso 0.488(5) 1 calc R U P E 1
H37B H 0.4431 0.6537 0.2118 0.061 Uiso 0.488(5) 1 calc R U P E 1
H37C H 0.4088 0.6263 0.1394 0.061 Uiso 0.488(5) 1 calc R U P E 1
C38A C 0.7072(12) 0.5220(14) 0.0353(4) 0.0512(17) Uani 0.488(5) 1 d D . P E 1
H38A H 0.6350 0.4995 0.0086 0.077 Uiso 0.488(5) 1 calc R U P E 1
H38B H 0.7381 0.4739 0.0410 0.077 Uiso 0.488(5) 1 calc R U P E 1
H38C H 0.7626 0.5650 0.0162 0.077 Uiso 0.488(5) 1 calc R U P E 1
C39A C 0.8466(15) 0.6294(18) 0.2556(6) 0.0434(9) Uani 0.488(5) 1 d D . P E 1
H39A H 0.9051 0.6027 0.2416 0.065 Uiso 0.488(5) 1 calc R U P E 1
H39B H 0.8144 0.6044 0.2911 0.065 Uiso 0.488(5) 1 calc R U P E 1
H39C H 0.8815 0.6923 0.2673 0.065 Uiso 0.488(5) 1 calc R U P E 1
C40A C 0.5624(5) 0.8576(4) 0.3756(5) 0.0354(8) Uani 0.488(5) 1 d D . P E 1
C41A C 0.4478(5) 0.8599(3) 0.3784(2) 0.0349(7) Uani 0.488(5) 1 d D . P E 1
C42A C 0.4261(4) 0.9365(2) 0.4028(2) 0.0334(7) Uani 0.488(5) 1 d D . P E 1
H42A H 0.3491 0.9371 0.4058 0.040 Uiso 0.488(5) 1 calc R U P E 1
C43A C 0.5162(4) 1.0128(3) 0.4230(3) 0.0354(8) Uani 0.488(5) 1 d D . P E 1
C44A C 0.6283(4) 1.0090(3) 0.4211(4) 0.0349(7) Uani 0.488(5) 1 d D . P E 1
H44A H 0.6902 1.0601 0.4354 0.042 Uiso 0.488(5) 1 calc R U P E 1
C45A C 0.6520(5) 0.9327(4) 0.3990(5) 0.0334(7) Uani 0.488(5) 1 d D . P E 1
C46A C 0.3495(7) 0.7791(4) 0.3531(3) 0.0447(13) Uani 0.488(5) 1 d D . P E 1
H46A H 0.2772 0.7938 0.3520 0.067 Uiso 0.488(5) 1 calc R U P E 1
H46B H 0.3457 0.7346 0.3794 0.067 Uiso 0.488(5) 1 calc R U P E 1
H46C H 0.3623 0.7567 0.3114 0.067 Uiso 0.488(5) 1 calc R U P E 1
C47A C 0.4885(10) 1.0947(6) 0.4478(6) 0.0557(18) Uani 0.488(5) 1 d D . P E 1
H47A H 0.5188 1.1396 0.4224 0.084 Uiso 0.488(5) 1 calc R U P E 1
H47B H 0.5237 1.1153 0.4901 0.084 Uiso 0.488(5) 1 calc R U P E 1
H47C H 0.4051 1.0826 0.4471 0.084 Uiso 0.488(5) 1 calc R U P E 1
C48A C 0.7744(7) 0.9314(9) 0.4033(8) 0.0363(14) Uani 0.488(5) 1 d D . P E 1
H48A H 0.7971 0.9190 0.3620 0.054 Uiso 0.488(5) 1 calc R U P E 1
H48B H 0.7821 0.8863 0.4270 0.054 Uiso 0.488(5) 1 calc R U P E 1
H48C H 0.8241 0.9882 0.4237 0.054 Uiso 0.488(5) 1 calc R U P E 1
C25B C 0.6180(8) 0.7590(3) 0.2937(2) 0.0296(5) Uani 0.512(5) 1 d DG . P E 2
C26B C 0.6282(7) 0.6762(3) 0.2766(2) 0.0304(5) Uani 0.512(5) 1 d DG . P E 2
C27B C 0.5957(4) 0.6137(2) 0.3148(2) 0.0307(6) Uani 0.512(5) 1 d DG . P E 2
H27B H 0.6027 0.5572 0.3031 0.037 Uiso 0.512(5) 1 calc R U P E 2
C28B C 0.5529(3) 0.6340(2) 0.37003(15) 0.0296(5) Uani 0.512(5) 1 d DG . P E 2
H28B H 0.5306 0.5913 0.3961 0.036 Uiso 0.512(5) 1 calc R U P E 2
C29B C 0.5426(3) 0.7168(2) 0.38714(14) 0.0304(5) Uani 0.512(5) 1 d DG . P E 2
H29B H 0.5133 0.7306 0.4249 0.037 Uiso 0.512(5) 1 calc R U P E 2
C30B C 0.5751(6) 0.7793(2) 0.3490(2) 0.0307(6) Uani 0.512(5) 1 d DG . P E 2
C31B C 0.6640(10) 0.6433(10) 0.2154(3) 0.0289(4) Uani 0.512(5) 1 d D . P E 2
C32B C 0.5896(7) 0.6311(6) 0.1618(3) 0.0304(5) Uani 0.512(5) 1 d D . P E 2
C33B C 0.6165(5) 0.5926(4) 0.1063(3) 0.0297(5) Uani 0.512(5) 1 d D . P E 2
H33B H 0.5661 0.5845 0.0703 0.036 Uiso 0.512(5) 1 calc R U P E 2
C34B C 0.7146(4) 0.5654(4) 0.10192(19) 0.0289(4) Uani 0.512(5) 1 d D . P E 2
C35B C 0.7887(5) 0.5826(4) 0.1542(2) 0.0304(5) Uani 0.512(5) 1 d D . P E 2
H35B H 0.8578 0.5671 0.1518 0.036 Uiso 0.512(5) 1 calc R U P E 2
C36B C 0.7670(7) 0.6217(5) 0.2106(2) 0.0297(5) Uani 0.512(5) 1 d D . P E 2
C37B C 0.4835(11) 0.6595(13) 0.1646(6) 0.0405(10) Uani 0.512(5) 1 d D . P E 2
H37D H 0.4448 0.6503 0.1232 0.061 Uiso 0.512(5) 1 calc R U P E 2
H37E H 0.5044 0.7214 0.1819 0.061 Uiso 0.512(5) 1 calc R U P E 2
H37F H 0.4317 0.6254 0.1906 0.061 Uiso 0.512(5) 1 calc R U P E 2
C38B C 0.7367(12) 0.5232(13) 0.0406(4) 0.0512(17) Uani 0.512(5) 1 d D . P E 2
H38D H 0.7076 0.4598 0.0376 0.077 Uiso 0.512(5) 1 calc R U P E 2
H38E H 0.8195 0.5404 0.0367 0.077 Uiso 0.512(5) 1 calc R U P E 2
H38F H 0.6975 0.5421 0.0077 0.077 Uiso 0.512(5) 1 calc R U P E 2
C39B C 0.8534(15) 0.6369(16) 0.2649(5) 0.0434(9) Uani 0.512(5) 1 d D . P E 2
H39D H 0.9253 0.6297 0.2508 0.065 Uiso 0.512(5) 1 calc R U P E 2
H39E H 0.8238 0.5948 0.2924 0.065 Uiso 0.512(5) 1 calc R U P E 2
H39F H 0.8676 0.6961 0.2869 0.065 Uiso 0.512(5) 1 calc R U P E 2
C40B C 0.5486(5) 0.8622(3) 0.3694(5) 0.0354(8) Uani 0.512(5) 1 d D . P E 2
C41B C 0.4335(5) 0.8628(3) 0.36074(19) 0.0349(7) Uani 0.512(5) 1 d D . P E 2
C42B C 0.4068(4) 0.9388(2) 0.38097(19) 0.0334(7) Uani 0.512(5) 1 d D . P E 2
H42B H 0.3297 0.9391 0.3737 0.040 Uiso 0.512(5) 1 calc R U P E 2
C43B C 0.4856(4) 1.0131(3) 0.4108(3) 0.0354(8) Uani 0.512(5) 1 d D . P E 2
C44B C 0.5994(4) 1.0123(3) 0.4171(3) 0.0349(7) Uani 0.512(5) 1 d D . P E 2
H44B H 0.6563 1.0635 0.4368 0.042 Uiso 0.512(5) 1 calc R U P E 2
C45B C 0.6335(4) 0.9389(3) 0.3955(5) 0.0334(7) Uani 0.512(5) 1 d D . P E 2
C46B C 0.3375(6) 0.7832(4) 0.3311(3) 0.0447(13) Uani 0.512(5) 1 d D . P E 2
H46D H 0.2716 0.8010 0.3172 0.067 Uiso 0.512(5) 1 calc R U P E 2
H46E H 0.3146 0.7436 0.3611 0.067 Uiso 0.512(5) 1 calc R U P E 2
H46F H 0.3642 0.7534 0.2960 0.067 Uiso 0.512(5) 1 calc R U P E 2
C47B C 0.4530(9) 1.0933(6) 0.4344(6) 0.0557(18) Uani 0.512(5) 1 d D . P E 2
H47D H 0.5002 1.1431 0.4175 0.084 Uiso 0.512(5) 1 calc R U P E 2
H47E H 0.4659 1.1049 0.4793 0.084 Uiso 0.512(5) 1 calc R U P E 2
H47F H 0.3718 1.0842 0.4217 0.084 Uiso 0.512(5) 1 calc R U P E 2
C48B C 0.7579(6) 0.9430(8) 0.3989(8) 0.0363(14) Uani 0.512(5) 1 d D . P E 2
H48D H 0.7864 0.9501 0.3587 0.054 Uiso 0.512(5) 1 calc R U P E 2
H48E H 0.7666 0.8890 0.4107 0.054 Uiso 0.512(5) 1 calc R U P E 2
H48F H 0.8020 0.9924 0.4295 0.054 Uiso 0.512(5) 1 calc R U P E 2
C49 C 0.45349(14) 0.26103(10) 0.23019(7) 0.0337(4) Uani 1 1 d . . . . .
C50 C 0.29102(14) 0.29825(11) 0.24415(8) 0.0375(4) Uani 1 1 d . . . . .
C51 C 0.36290(15) 0.36225(11) 0.21995(8) 0.0411(4) Uani 1 1 d . . . . .
C52 C 0.30676(14) 0.16134(11) 0.28223(8) 0.0382(4) Uani 1 1 d . . . . .
H52A H 0.2712 0.1096 0.2516 0.057 Uiso 1 1 calc R U . . .
H52B H 0.2500 0.1711 0.3099 0.057 Uiso 1 1 calc R U . . .
H52C H 0.3715 0.1527 0.3060 0.057 Uiso 1 1 calc R U . . .
C53 C 0.17269(16) 0.28882(13) 0.26227(9) 0.0510(5) Uani 1 1 d . . . . .
H53A H 0.1481 0.3382 0.2524 0.076 Uiso 1 1 calc R U . . .
H53B H 0.1723 0.2875 0.3065 0.076 Uiso 1 1 calc R U . . .
H53C H 0.1199 0.2346 0.2399 0.076 Uiso 1 1 calc R U . . .
C54 C 0.34940(19) 0.44521(12) 0.20428(11) 0.0598(6) Uani 1 1 d . . . . .
H54A H 0.3586 0.4472 0.1607 0.090 Uiso 1 1 calc R U . . .
H54B H 0.4078 0.4944 0.2291 0.090 Uiso 1 1 calc R U . . .
H54C H 0.2729 0.4488 0.2128 0.090 Uiso 1 1 calc R U . . .
C55 C 0.56249(18) 0.38858(12) 0.18503(11) 0.0589(6) Uani 1 1 d . . . . .
H55A H 0.5940 0.3486 0.1594 0.088 Uiso 0.72(2) 1 calc R U P F 1
H55B H 0.6210 0.4234 0.2179 0.088 Uiso 0.72(2) 1 calc R U P F 1
H55C H 0.5395 0.4272 0.1599 0.088 Uiso 0.72(2) 1 calc R U P F 1
H55D H 0.5760 0.4509 0.1990 0.088 Uiso 0.28(2) 1 calc R U P F 2
H55E H 0.5484 0.3765 0.1402 0.088 Uiso 0.28(2) 1 calc R U P F 2
H55F H 0.6300 0.3719 0.1979 0.088 Uiso 0.28(2) 1 calc R U P F 2
C56 C 0.47018(12) 0.10024(10) 0.19616(7) 0.0290(3) Uani 1 1 d . . . . .
C57 C 0.34464(12) -0.01433(9) 0.13568(7) 0.0273(3) Uani 1 1 d . . . . .
C58 C 0.40629(12) -0.04583(9) 0.17421(7) 0.0287(3) Uani 1 1 d . . . . .
C59 C 0.35278(14) 0.13495(10) 0.11257(7) 0.0343(4) Uani 1 1 d . . . . .
H59A H 0.4202 0.1844 0.1104 0.052 Uiso 1 1 calc R U . . .
H59B H 0.2934 0.1560 0.1318 0.052 Uiso 1 1 calc R U . . .
H59C H 0.3229 0.1043 0.0711 0.052 Uiso 1 1 calc R U . . .
C60 C 0.25028(13) -0.06138(10) 0.08678(7) 0.0344(4) Uani 1 1 d . . . . .
H60A H 0.2735 -0.0461 0.0470 0.052 Uiso 1 1 calc R U . . .
H60B H 0.1811 -0.0447 0.0955 0.052 Uiso 1 1 calc R U . . .
H60C H 0.2343 -0.1243 0.0857 0.052 Uiso 1 1 calc R U . . .
C61 C 0.40631(15) -0.13592(11) 0.17969(9) 0.0433(4) Uani 1 1 d . . . . .
H61A H 0.3586 -0.1763 0.1448 0.065 Uiso 1 1 calc R U . . .
H61B H 0.3753 -0.1515 0.2180 0.065 Uiso 1 1 calc R U . . .
H61C H 0.4850 -0.1394 0.1798 0.065 Uiso 1 1 calc R U . . .
C62 C 0.56373(14) 0.01833(11) 0.26011(8) 0.0397(4) Uani 1 1 d . . . . .
H62A H 0.6230 -0.0037 0.2416 0.060 Uiso 1 1 calc R U . . .
H62B H 0.5231 -0.0219 0.2865 0.060 Uiso 1 1 calc R U . . .
H62C H 0.5997 0.0757 0.2846 0.060 Uiso 1 1 calc R U . . .


#==============================================================================

# 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 N1 1.5864(12) . ?
P1 N2 1.5929(13) . ?
P2 C49 1.7897(17) . ?
P2 C56 1.8006(16) . ?
N1 C1 1.3856(18) . ?
N2 C25B 1.366(4) . ?
N2 C25A 1.490(4) . ?
N3 C49 1.3645(19) . ?
N3 C50 1.392(2) . ?
N3 C52 1.4571(19) . ?
N4 C49 1.354(2) . ?
N4 C51 1.393(2) . ?
N4 C55 1.458(2) . ?
N5 C56 1.3629(19) . ?
N5 C57 1.3846(19) . ?
N5 C59 1.4600(19) . ?
N6 C56 1.3494(19) . ?
N6 C58 1.3907(19) . ?
N6 C62 1.462(2) . ?
C1 C2 1.413(2) . ?
C1 C6 1.4201(19) . ?
C2 C3 1.396(2) . ?
C2 C7 1.499(2) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.493(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.408(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.502(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 C14 1.509(2) . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.401(2) . ?
C16 C17 1.402(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.501(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 C23 1.508(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.508(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.519(4) . ?
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 1.499(4) . ?
C31A C32A 1.408(5) . ?
C31A C36A 1.409(5) . ?
C32A C33A 1.393(5) . ?
C32A C37A 1.493(5) . ?
C33A C34A 1.387(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.385(5) . ?
C34A C38A 1.509(5) . ?
C35A C36A 1.390(5) . ?
C35A H35A 0.9500 . ?
C36A C39A 1.504(5) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C45A 1.399(5) . ?
C40A C41A 1.416(5) . ?
C41A C42A 1.391(5) . ?
C41A C46A 1.518(5) . ?
C42A C43A 1.401(5) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.391(5) . ?
C43A C47A 1.507(5) . ?
C44A C45A 1.386(5) . ?
C44A H44A 0.9500 . ?
C45A C48A 1.500(5) . ?
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 . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.519(4) . ?
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 1.493(4) . ?
C31B C36B 1.407(5) . ?
C31B C32B 1.412(5) . ?
C32B C33B 1.399(5) . ?
C32B C37B 1.497(5) . ?
C33B C34B 1.395(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.375(4) . ?
C34B C38B 1.509(5) . ?
C35B C36B 1.395(5) . ?
C35B H35B 0.9500 . ?
C36B C39B 1.501(5) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C45B 1.401(5) . ?
C40B C41B 1.412(5) . ?
C41B C42B 1.389(5) . ?
C41B C46B 1.515(5) . ?
C42B C43B 1.367(4) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.395(4) . ?
C43B C47B 1.505(5) . ?
C44B C45B 1.406(5) . ?
C44B H44B 0.9500 . ?
C45B C48B 1.500(5) . ?
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 . ?
C50 C51 1.346(2) . ?
C50 C53 1.492(2) . ?
C51 C54 1.487(2) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C57 C58 1.351(2) . ?
C57 C60 1.490(2) . ?
C58 C61 1.484(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 106.31(7) . . ?
C49 P2 C56 96.96(7) . . ?
C1 N1 P1 123.46(10) . . ?
C25B N2 P1 122.7(4) . . ?
C25A N2 P1 119.8(4) . . ?
C49 N3 C50 110.18(13) . . ?
C49 N3 C52 123.97(13) . . ?
C50 N3 C52 125.61(13) . . ?
C49 N4 C51 110.56(13) . . ?
C49 N4 C55 124.07(14) . . ?
C51 N4 C55 125.33(14) . . ?
C56 N5 C57 110.20(12) . . ?
C56 N5 C59 124.66(12) . . ?
C57 N5 C59 124.67(13) . . ?
C56 N6 C58 110.36(12) . . ?
C56 N6 C62 126.06(13) . . ?
C58 N6 C62 123.58(13) . . ?
N1 C1 C2 124.25(12) . . ?
N1 C1 C6 117.87(13) . . ?
C2 C1 C6 117.73(13) . . ?
C3 C2 C1 119.73(13) . . ?
C3 C2 C7 117.12(13) . . ?
C1 C2 C7 123.14(12) . . ?
C4 C3 C2 121.87(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.82(14) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.17(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.67(13) . . ?
C5 C6 C16 121.05(12) . . ?
C1 C6 C16 118.28(12) . . ?
C8 C7 C12 119.62(13) . . ?
C8 C7 C2 120.40(13) . . ?
C12 C7 C2 119.81(13) . . ?
C9 C8 C7 119.48(15) . . ?
C9 C8 C13 118.95(15) . . ?
C7 C8 C13 121.57(14) . . ?
C10 C9 C8 121.86(16) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.04(15) . . ?
C9 C10 C14 120.68(19) . . ?
C11 C10 C14 121.26(19) . . ?
C10 C11 C12 122.04(17) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.92(15) . . ?
C11 C12 C15 120.21(15) . . ?
C7 C12 C15 120.87(14) . . ?
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 . . ?
C8 C13 H13D 109.5 . . ?
C8 C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C8 C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 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 . . ?
C10 C14 H14D 109.5 . . ?
C10 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C10 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 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 119.89(14) . . ?
C21 C16 C6 120.56(13) . . ?
C17 C16 C6 119.53(13) . . ?
C18 C17 C16 118.97(14) . . ?
C18 C17 C22 120.86(13) . . ?
C16 C17 C22 120.14(13) . . ?
C19 C18 C17 122.11(14) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 118.00(14) . . ?
C18 C19 C23 121.20(15) . . ?
C20 C19 C23 120.80(15) . . ?
C19 C20 C21 121.93(15) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.09(14) . . ?
C20 C21 C24 120.48(14) . . ?
C16 C21 C24 120.40(14) . . ?
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 . . ?
C19 C23 H23D 109.5 . . ?
C19 C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C19 C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 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 . . ?
C21 C24 H24D 109.5 . . ?
C21 C24 H24E 109.5 . . ?
H24D C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A N2 122.4(3) . . ?
C30A C25A N2 117.5(3) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A C31A 115.8(5) . . ?
C25A C26A C31A 123.6(5) . . ?
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 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A C40A 118.8(5) . . ?
C25A C30A C40A 120.9(5) . . ?
C32A C31A C36A 119.0(4) . . ?
C32A C31A C26A 121.9(6) . . ?
C36A C31A C26A 118.6(5) . . ?
C33A C32A C31A 119.1(4) . . ?
C33A C32A C37A 118.3(6) . . ?
C31A C32A C37A 122.6(6) . . ?
C34A C33A C32A 122.5(4) . . ?
C34A C33A H33A 118.8 . . ?
C32A C33A H33A 118.8 . . ?
C35A C34A C33A 117.6(4) . . ?
C35A C34A C38A 117.7(5) . . ?
C33A C34A C38A 124.6(5) . . ?
C34A C35A C36A 122.1(4) . . ?
C34A C35A H35A 119.0 . . ?
C36A C35A H35A 119.0 . . ?
C35A C36A C31A 119.7(4) . . ?
C35A C36A C39A 120.1(6) . . ?
C31A C36A C39A 119.9(6) . . ?
C32A C37A H37A 109.5 . . ?
C32A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C32A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34A C38A H38A 109.5 . . ?
C34A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C34A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36A C39A H39A 109.5 . . ?
C36A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C36A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C45A C40A C41A 118.8(4) . . ?
C45A C40A C30A 119.1(4) . . ?
C41A C40A C30A 121.5(5) . . ?
C42A C41A C40A 119.9(4) . . ?
C42A C41A C46A 120.5(5) . . ?
C40A C41A C46A 119.5(5) . . ?
C41A C42A C43A 121.0(4) . . ?
C41A C42A H42A 119.5 . . ?
C43A C42A H42A 119.5 . . ?
C44A C43A C42A 118.3(4) . . ?
C44A C43A C47A 122.5(5) . . ?
C42A C43A C47A 119.1(5) . . ?
C45A C44A C43A 121.7(4) . . ?
C45A C44A H44A 119.2 . . ?
C43A C44A H44A 119.2 . . ?
C44A C45A C40A 120.1(4) . . ?
C44A C45A C48A 118.7(6) . . ?
C40A C45A C48A 121.1(6) . . ?
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 . . ?
N2 C25B C26B 124.6(3) . . ?
N2 C25B C30B 115.4(3) . . ?
C26B C25B C30B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B C31B 125.3(5) . . ?
C27B C26B C31B 114.5(5) . . ?
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 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B C40B 114.7(4) . . ?
C25B C30B C40B 125.0(4) . . ?
C36B C31B C32B 118.7(4) . . ?
C36B C31B C26B 122.3(5) . . ?
C32B C31B C26B 119.0(5) . . ?
C33B C32B C31B 119.2(4) . . ?
C33B C32B C37B 120.8(6) . . ?
C31B C32B C37B 120.0(5) . . ?
C34B C33B C32B 122.4(4) . . ?
C34B C33B H33B 118.8 . . ?
C32B C33B H33B 118.8 . . ?
C35B C34B C33B 117.1(4) . . ?
C35B C34B C38B 123.6(5) . . ?
C33B C34B C38B 119.2(5) . . ?
C34B C35B C36B 122.9(4) . . ?
C34B C35B H35B 118.5 . . ?
C36B C35B H35B 118.5 . . ?
C35B C36B C31B 119.4(4) . . ?
C35B C36B C39B 118.5(6) . . ?
C31B C36B C39B 122.0(6) . . ?
C32B C37B H37D 109.5 . . ?
C32B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C32B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34B C38B H38D 109.5 . . ?
C34B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C34B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C36B C39B H39D 109.5 . . ?
C36B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C36B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C45B C40B C41B 119.5(4) . . ?
C45B C40B C30B 122.4(4) . . ?
C41B C40B C30B 118.1(4) . . ?
C42B C41B C40B 118.8(4) . . ?
C42B C41B C46B 118.6(5) . . ?
C40B C41B C46B 122.5(4) . . ?
C43B C42B C41B 123.5(4) . . ?
C43B C42B H42B 118.2 . . ?
C41B C42B H42B 118.2 . . ?
C42B C43B C44B 116.8(4) . . ?
C42B C43B C47B 122.3(4) . . ?
C44B C43B C47B 121.0(4) . . ?
C43B C44B C45B 122.8(4) . . ?
C43B C44B H44B 118.6 . . ?
C45B C44B H44B 118.6 . . ?
C40B C45B C44B 118.3(4) . . ?
C40B C45B C48B 120.7(6) . . ?
C44B C45B C48B 121.0(6) . . ?
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 . . ?
N4 C49 N3 105.24(13) . . ?
N4 C49 P2 125.40(11) . . ?
N3 C49 P2 129.33(12) . . ?
C51 C50 N3 107.10(14) . . ?
C51 C50 C53 130.31(16) . . ?
N3 C50 C53 122.59(15) . . ?
C50 C51 N4 106.90(14) . . ?
C50 C51 C54 130.75(17) . . ?
N4 C51 C54 122.34(15) . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N3 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 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C55 H55D 109.5 . . ?
N4 C55 H55E 109.5 . . ?
H55D C55 H55E 109.5 . . ?
N4 C55 H55F 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
N6 C56 N5 105.55(12) . . ?
N6 C56 P2 124.26(11) . . ?
N5 C56 P2 129.86(11) . . ?
C58 C57 N5 106.96(13) . . ?
C58 C57 C60 129.98(14) . . ?
N5 C57 C60 123.05(13) . . ?
C57 C58 N6 106.91(13) . . ?
C57 C58 C61 131.91(14) . . ?
N6 C58 C61 121.15(14) . . ?
N5 C59 H59A 109.5 . . ?
N5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C1 178.95(11) . . . . ?
N1 P1 N2 C25B 177.5(3) . . . . ?
N1 P1 N2 C25A 180.0(3) . . . . ?
P1 N1 C1 C2 -63.71(18) . . . . ?
P1 N1 C1 C6 120.79(13) . . . . ?
N1 C1 C2 C3 -176.05(13) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
N1 C1 C2 C7 2.9(2) . . . . ?
C6 C1 C2 C7 178.39(13) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C7 C2 C3 C4 -178.13(14) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 C16 -179.26(14) . . . . ?
N1 C1 C6 C5 175.54(13) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
N1 C1 C6 C16 -4.43(19) . . . . ?
C2 C1 C6 C16 179.78(13) . . . . ?
C3 C2 C7 C8 -77.46(18) . . . . ?
C1 C2 C7 C8 103.58(17) . . . . ?
C3 C2 C7 C12 97.73(17) . . . . ?
C1 C2 C7 C12 -81.23(18) . . . . ?
C12 C7 C8 C9 -2.0(2) . . . . ?
C2 C7 C8 C9 173.25(13) . . . . ?
C12 C7 C8 C13 177.43(14) . . . . ?
C2 C7 C8 C13 -7.4(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C13 C8 C9 C10 -178.80(15) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C8 C9 C10 C14 179.13(16) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C14 C10 C11 C12 -179.06(16) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C10 C11 C12 C15 179.54(15) . . . . ?
C8 C7 C12 C11 2.0(2) . . . . ?
C2 C7 C12 C11 -173.22(14) . . . . ?
C8 C7 C12 C15 -178.25(14) . . . . ?
C2 C7 C12 C15 6.5(2) . . . . ?
C5 C6 C16 C21 90.64(17) . . . . ?
C1 C6 C16 C21 -89.39(17) . . . . ?
C5 C6 C16 C17 -91.26(17) . . . . ?
C1 C6 C16 C17 88.70(17) . . . . ?
C21 C16 C17 C18 -0.9(2) . . . . ?
C6 C16 C17 C18 -179.00(12) . . . . ?
C21 C16 C17 C22 177.25(13) . . . . ?
C6 C16 C17 C22 -0.9(2) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C22 C17 C18 C19 -177.17(13) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C17 C18 C19 C23 -179.51(14) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
C23 C19 C20 C21 178.78(14) . . . . ?
C19 C20 C21 C16 0.5(2) . . . . ?
C19 C20 C21 C24 178.64(14) . . . . ?
C17 C16 C21 C20 0.2(2) . . . . ?
C6 C16 C21 C20 178.29(13) . . . . ?
C17 C16 C21 C24 -177.97(13) . . . . ?
C6 C16 C21 C24 0.1(2) . . . . ?
C25B N2 C25A C26A 94(6) . . . . ?
P1 N2 C25A C26A -50.9(4) . . . . ?
C25B N2 C25A C30A -89(6) . . . . ?
P1 N2 C25A C30A 126.1(3) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
N2 C25A C26A C27A 176.9(7) . . . . ?
C30A C25A C26A C31A 170.3(7) . . . . ?
N2 C25A C26A C31A -12.7(6) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C31A C26A C27A C28A -171.1(6) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C28A C29A C30A C40A 174.5(5) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
N2 C25A C30A C29A -177.1(6) . . . . ?
C26A C25A C30A C40A -174.4(5) . . . . ?
N2 C25A C30A C40A 8.5(5) . . . . ?
C27A C26A C31A C32A 108.8(11) . . . . ?
C25A C26A C31A C32A -61.9(15) . . . . ?
C27A C26A C31A C36A -62.7(14) . . . . ?
C25A C26A C31A C36A 126.6(10) . . . . ?
C36A C31A C32A C33A -0.6(18) . . . . ?
C26A C31A C32A C33A -172.1(9) . . . . ?
C36A C31A C32A C37A -179.2(14) . . . . ?
C26A C31A C32A C37A 9(2) . . . . ?
C31A C32A C33A C34A -2.0(13) . . . . ?
C37A C32A C33A C34A 176.6(12) . . . . ?
C32A C33A C34A C35A 3.1(9) . . . . ?
C32A C33A C34A C38A -179.3(13) . . . . ?
C33A C34A C35A C36A -1.6(9) . . . . ?
C38A C34A C35A C36A -179.4(12) . . . . ?
C34A C35A C36A C31A -0.9(12) . . . . ?
C34A C35A C36A C39A -174.5(14) . . . . ?
C32A C31A C36A C35A 2.0(18) . . . . ?
C26A C31A C36A C35A 173.8(9) . . . . ?
C32A C31A C36A C39A 175.7(16) . . . . ?
C26A C31A C36A C39A -13(2) . . . . ?
C29A C30A C40A C45A 100.9(10) . . . . ?
C25A C30A C40A C45A -84.6(10) . . . . ?
C29A C30A C40A C41A -70.3(10) . . . . ?
C25A C30A C40A C41A 104.2(9) . . . . ?
C45A C40A C41A C42A 1.5(13) . . . . ?
C30A C40A C41A C42A 172.7(6) . . . . ?
C45A C40A C41A C46A 179.9(8) . . . . ?
C30A C40A C41A C46A -8.9(12) . . . . ?
C40A C41A C42A C43A 2.0(6) . . . . ?
C46A C41A C42A C43A -176.3(5) . . . . ?
C41A C42A C43A C44A -3.3(8) . . . . ?
C41A C42A C43A C47A 178.6(8) . . . . ?
C42A C43A C44A C45A 1.0(11) . . . . ?
C47A C43A C44A C45A 179.0(10) . . . . ?
C43A C44A C45A C40A 2.5(13) . . . . ?
C43A C44A C45A C48A -174.8(11) . . . . ?
C41A C40A C45A C44A -3.7(16) . . . . ?
C30A C40A C45A C44A -175.1(8) . . . . ?
C41A C40A C45A C48A 173.5(11) . . . . ?
C30A C40A C45A C48A 2.0(17) . . . . ?
C25A N2 C25B C26B -86(6) . . . . ?
P1 N2 C25B C26B -49.1(5) . . . . ?
C25A N2 C25B C30B 95(6) . . . . ?
P1 N2 C25B C30B 131.2(2) . . . . ?
N2 C25B C26B C27B -179.7(7) . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?
N2 C25B C26B C31B -5.2(6) . . . . ?
C30B C25B C26B C31B 174.5(7) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C31B C26B C27B C28B -175.1(6) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C25B 0.0 . . . . ?
C28B C29B C30B C40B 173.9(4) . . . . ?
N2 C25B C30B C29B 179.7(6) . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
N2 C25B C30B C40B 6.4(5) . . . . ?
C26B C25B C30B C40B -173.3(5) . . . . ?
C25B C26B C31B C36B 114.3(10) . . . . ?
C27B C26B C31B C36B -70.9(14) . . . . ?
C25B C26B C31B C32B -67.9(13) . . . . ?
C27B C26B C31B C32B 106.9(11) . . . . ?
C36B C31B C32B C33B 4.3(17) . . . . ?
C26B C31B C32B C33B -173.5(8) . . . . ?
C36B C31B C32B C37B -175.6(13) . . . . ?
C26B C31B C32B C37B 6.6(19) . . . . ?
C31B C32B C33B C34B 0.0(12) . . . . ?
C37B C32B C33B C34B 179.9(11) . . . . ?
C32B C33B C34B C35B -3.6(9) . . . . ?
C32B C33B C34B C38B 179.2(11) . . . . ?
C33B C34B C35B C36B 2.9(9) . . . . ?
C38B C34B C35B C36B 180.0(12) . . . . ?
C34B C35B C36B C31B 1.4(12) . . . . ?
C34B C35B C36B C39B 179.5(13) . . . . ?
C32B C31B C36B C35B -5.1(17) . . . . ?
C26B C31B C36B C35B 172.7(9) . . . . ?
C32B C31B C36B C39B 176.9(15) . . . . ?
C26B C31B C36B C39B -5(2) . . . . ?
C29B C30B C40B C45B 105.8(10) . . . . ?
C25B C30B C40B C45B -80.6(11) . . . . ?
C29B C30B C40B C41B -75.4(9) . . . . ?
C25B C30B C40B C41B 98.2(8) . . . . ?
C45B C40B C41B C42B -2.9(13) . . . . ?
C30B C40B C41B C42B 178.3(5) . . . . ?
C45B C40B C41B C46B 178.2(8) . . . . ?
C30B C40B C41B C46B -0.7(11) . . . . ?
C40B C41B C42B C43B -2.2(6) . . . . ?
C46B C41B C42B C43B 176.9(5) . . . . ?
C41B C42B C43B C44B 4.3(8) . . . . ?
C41B C42B C43B C47B -177.5(8) . . . . ?
C42B C43B C44B C45B -1.5(10) . . . . ?
C47B C43B C44B C45B -179.7(10) . . . . ?
C41B C40B C45B C44B 5.4(15) . . . . ?
C30B C40B C45B C44B -175.8(8) . . . . ?
C41B C40B C45B C48B -173.2(11) . . . . ?
C30B C40B C45B C48B 5.6(17) . . . . ?
C43B C44B C45B C40B -3.3(12) . . . . ?
C43B C44B C45B C48B 175.3(11) . . . . ?
C51 N4 C49 N3 -1.39(18) . . . . ?
C55 N4 C49 N3 -179.22(16) . . . . ?
C51 N4 C49 P2 -179.51(12) . . . . ?
C55 N4 C49 P2 2.7(2) . . . . ?
C50 N3 C49 N4 1.88(18) . . . . ?
C52 N3 C49 N4 -172.76(14) . . . . ?
C50 N3 C49 P2 179.89(13) . . . . ?
C52 N3 C49 P2 5.3(2) . . . . ?
C56 P2 C49 N4 -134.78(14) . . . . ?
C56 P2 C49 N3 47.57(16) . . . . ?
C49 N3 C50 C51 -1.68(19) . . . . ?
C52 N3 C50 C51 172.85(15) . . . . ?
C49 N3 C50 C53 179.02(16) . . . . ?
C52 N3 C50 C53 -6.4(3) . . . . ?
N3 C50 C51 N4 0.77(19) . . . . ?
C53 C50 C51 N4 179.99(18) . . . . ?
N3 C50 C51 C54 -178.00(19) . . . . ?
C53 C50 C51 C54 1.2(3) . . . . ?
C49 N4 C51 C50 0.4(2) . . . . ?
C55 N4 C51 C50 178.19(17) . . . . ?
C49 N4 C51 C54 179.29(17) . . . . ?
C55 N4 C51 C54 -2.9(3) . . . . ?
C58 N6 C56 N5 0.56(15) . . . . ?
C62 N6 C56 N5 179.75(13) . . . . ?
C58 N6 C56 P2 -173.43(10) . . . . ?
C62 N6 C56 P2 5.8(2) . . . . ?
C57 N5 C56 N6 0.32(15) . . . . ?
C59 N5 C56 N6 -172.13(12) . . . . ?
C57 N5 C56 P2 173.84(11) . . . . ?
C59 N5 C56 P2 1.4(2) . . . . ?
C49 P2 C56 N6 -143.41(13) . . . . ?
C49 P2 C56 N5 44.14(14) . . . . ?
C56 N5 C57 C58 -1.08(16) . . . . ?
C59 N5 C57 C58 171.35(13) . . . . ?
C56 N5 C57 C60 179.15(13) . . . . ?
C59 N5 C57 C60 -8.4(2) . . . . ?
N5 C57 C58 N6 1.38(16) . . . . ?
C60 C57 C58 N6 -178.88(14) . . . . ?
N5 C57 C58 C61 -176.40(16) . . . . ?
C60 C57 C58 C61 3.3(3) . . . . ?
C56 N6 C58 C57 -1.24(16) . . . . ?
C62 N6 C58 C57 179.54(14) . . . . ?
C56 N6 C58 C61 176.83(14) . . . . ?
C62 N6 C58 C61 -2.4(2) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah172e_2
_database_code_depnum_ccdc_archive 'CCDC 1457706'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.01 (C48 H50 N2 P2 Au2 Cl2), 0.99 (C48 H50 N2 P2 Au Cl), 1.49 (C6 H6)'
_chemical_formula_sum            'C56.95 H58.95 Au Cl N2 P2'
_chemical_formula_weight         1065.76

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                   10.9400(9)
_cell_length_b                   11.9932(14)
_cell_length_c                   21.421(3)
_cell_angle_alpha                87.907(2)
_cell_angle_beta                 76.158(2)
_cell_angle_gamma                65.570(2)
_cell_volume                     2478.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1081
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.125
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(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            108962
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             17555
_reflns_number_gt                14029
_reflns_threshold_expression     'I > 2σ(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), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.8180P] where P=(Fo²+2Fc²)/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         17555
_refine_ls_number_parameters     587
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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 0.28342(2) -0.26315(2) 0.29802(2) 0.0183(1) Uani 0.9939(2) 1 d D . P A 1
Cl1 Cl 0.17855(6) -0.3908(1) 0.3410(1) 0.02554(13) Uani 0.9939(2) 1 d D . P A 1
P1 P 0.38183(6) -0.14238(5) 0.24891(3) 0.01700(12) Uani 1 1 d D . . . .
P2 P 0.30079(6) 0.06859(5) 0.31173(3) 0.01805(12) Uani 1 1 d . . . . .
Cl2 Cl 0.788(2) -0.393(4) 0.113(2) 0.02554(13) Uani 0.0061(2) 1 d D . P A 2
Au2 Au 0.5767(7) -0.2714(9) 0.1811(5) 0.01831(3) Uani 0.0061(2) 1 d D . P A 2
N1 N 0.42559(19) -0.07116(16) 0.30665(9) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.24335(19) 0.00811(16) 0.26281(9) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.5588(2) -0.1065(2) 0.31928(11) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.6362(2) -0.0385(2) 0.29568(12) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.7709(3) -0.0810(2) 0.30389(13) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.8249 -0.0364 0.2881 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8264(3) -0.1868(2) 0.33465(14) 0.0296(6) Uani 1 1 d . . . . .
H4 H 0.9192 -0.2162 0.3386 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7465(3) -0.2500(2) 0.35984(13) 0.0242(5) Uani 1 1 d . . . . .
H5 H 0.7850 -0.3221 0.3815 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6103(2) -0.2098(2) 0.35409(11) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.5785(2) 0.0788(2) 0.26410(12) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.5142(3) 0.1911(2) 0.30153(12) 0.0213(5) Uani 1 1 d . . . . .
C9 C 0.4618(3) 0.2997(2) 0.27139(13) 0.0234(5) Uani 1 1 d . . . . .
H9 H 0.4170 0.3757 0.2967 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4734(3) 0.3000(2) 0.20574(13) 0.0244(5) Uani 1 1 d . . . . .
C11 C 0.5387(3) 0.1883(2) 0.16952(13) 0.0231(5) Uani 1 1 d . . . . .
H11 H 0.5471 0.1877 0.1243 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5923(2) 0.0771(2) 0.19727(12) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.4994(3) 0.1957(3) 0.37318(13) 0.0310(6) Uani 1 1 d . . . . .
H13A H 0.5908 0.1705 0.3818 0.047 Uiso 1 1 calc R U . . .
H13B H 0.4583 0.1400 0.3926 0.047 Uiso 1 1 calc R U . . .
H13C H 0.4393 0.2796 0.3918 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4155(3) 0.4197(2) 0.17462(15) 0.0367(7) Uani 1 1 d . . . . .
H14A H 0.4881 0.4247 0.1390 0.055 Uiso 1 1 calc R U . . .
H14B H 0.3831 0.4885 0.2067 0.055 Uiso 1 1 calc R U . . .
H14C H 0.3379 0.4236 0.1580 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6658(3) -0.0418(2) 0.15627(13) 0.0280(6) Uani 1 1 d . . . . .
H15A H 0.6606 -0.0258 0.1116 0.042 Uiso 1 1 calc R U . . .
H15B H 0.6217 -0.0971 0.1723 0.042 Uiso 1 1 calc R U . . .
H15C H 0.7631 -0.0801 0.1582 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5243(2) -0.2727(2) 0.38840(11) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.4246(3) -0.2161(2) 0.44599(12) 0.0213(5) Uani 1 1 d . . . . .
C18 C 0.3526(3) -0.2795(2) 0.48099(12) 0.0246(5) Uani 1 1 d . . . . .
H18 H 0.2864 -0.2417 0.5203 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3743(3) -0.3964(2) 0.46044(13) 0.0249(5) Uani 1 1 d . . . . .
C20 C 0.4725(3) -0.4499(2) 0.40326(13) 0.0256(5) Uani 1 1 d . . . . .
H20 H 0.4892 -0.5300 0.3886 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5472(3) -0.3902(2) 0.36668(12) 0.0213(5) Uani 1 1 d . . . . .
C22 C 0.3970(3) -0.0894(2) 0.47123(13) 0.0304(6) Uani 1 1 d . . . . .
H22A H 0.4851 -0.0861 0.4711 0.046 Uiso 1 1 calc R U . . .
H22B H 0.3385 -0.0722 0.5153 0.046 Uiso 1 1 calc R U . . .
H22C H 0.3496 -0.0280 0.4436 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2936(3) -0.4627(3) 0.49801(15) 0.0356(7) Uani 1 1 d . . . . .
H23A H 0.2247 -0.4620 0.4758 0.053 Uiso 1 1 calc R U . . .
H23B H 0.2465 -0.4217 0.5412 0.053 Uiso 1 1 calc R U . . .
H23C H 0.3568 -0.5478 0.5015 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6519(3) -0.4525(2) 0.30486(14) 0.0343(6) Uani 1 1 d . . . . .
H24A H 0.6263 -0.5116 0.2871 0.051 Uiso 1 1 calc R U . . .
H24B H 0.7437 -0.4956 0.3134 0.051 Uiso 1 1 calc R U . . .
H24C H 0.6540 -0.3909 0.2738 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1172(2) 0.0571(2) 0.24309(11) 0.0158(4) Uani 1 1 d . . . . .
C26 C 0.1074(2) 0.0084(2) 0.18679(11) 0.0167(4) Uani 1 1 d . . . . .
C27 C -0.0198(2) 0.0571(2) 0.17042(12) 0.0197(5) Uani 1 1 d . . . . .
H27 H -0.0283 0.0243 0.1328 0.024 Uiso 1 1 calc R U . . .
C28 C -0.1340(2) 0.1521(2) 0.20803(12) 0.0213(5) Uani 1 1 d . . . . .
H28 H -0.2200 0.1837 0.1964 0.026 Uiso 1 1 calc R U . . .
C29 C -0.1223(2) 0.2010(2) 0.26260(12) 0.0204(5) Uani 1 1 d . . . . .
H29 H -0.2005 0.2669 0.2880 0.024 Uiso 1 1 calc R U . . .
C30 C 0.0024(2) 0.1553(2) 0.28086(11) 0.0168(4) Uani 1 1 d . . . . .
C31 C 0.2295(2) -0.0897(2) 0.14252(11) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.3361(3) -0.0614(2) 0.10540(12) 0.0228(5) Uani 1 1 d . . . . .
C33 C 0.4475(3) -0.1527(3) 0.06329(12) 0.0291(6) Uani 1 1 d . . . . .
H33 H 0.5204 -0.1341 0.0386 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4550(3) -0.2701(3) 0.05640(13) 0.0337(6) Uani 1 1 d . . . . .
C35 C 0.3468(3) -0.2951(2) 0.09238(13) 0.0295(6) Uani 1 1 d . . . . .
H35 H 0.3508 -0.3751 0.0877 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2327(3) -0.2075(2) 0.13506(12) 0.0219(5) Uani 1 1 d . . . . .
C37 C 0.3303(3) 0.0661(2) 0.10954(13) 0.0280(6) Uani 1 1 d . . . . .
H37A H 0.4054 0.0717 0.0758 0.042 Uiso 1 1 calc R U . . .
H37B H 0.3408 0.0831 0.1519 0.042 Uiso 1 1 calc R U . . .
H37C H 0.2410 0.1262 0.1037 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5776(4) -0.3672(3) 0.01064(17) 0.0550(10) Uani 1 1 d . . . . .
H38A H 0.5466 -0.4201 -0.0090 0.082 Uiso 1 1 calc R U . . .
H38B H 0.6457 -0.4168 0.0344 0.082 Uiso 1 1 calc R U . . .
H38C H 0.6201 -0.3277 -0.0232 0.082 Uiso 1 1 calc R U . . .
C39 C 0.1174(3) -0.2395(2) 0.17107(13) 0.0269(6) Uani 1 1 d . . . . .
H39A H 0.0398 -0.2055 0.1505 0.040 Uiso 1 1 calc R U . . .
H39B H 0.0865 -0.2050 0.2158 0.040 Uiso 1 1 calc R U . . .
H39C H 0.1504 -0.3290 0.1705 0.040 Uiso 1 1 calc R U . . .
C40 C 0.0170(2) 0.2081(2) 0.33880(11) 0.0171(4) Uani 1 1 d . . . . .
C41 C 0.0099(2) 0.1475(2) 0.39647(12) 0.0204(5) Uani 1 1 d . . . . .
C42 C 0.0393(3) 0.1890(2) 0.44824(12) 0.0237(5) Uani 1 1 d . . . . .
H42 H 0.0346 0.1486 0.4871 0.028 Uiso 1 1 calc R U . . .
C43 C 0.0753(3) 0.2877(2) 0.44510(12) 0.0226(5) Uani 1 1 d . . . . .
C44 C 0.0773(2) 0.3491(2) 0.38851(12) 0.0214(5) Uani 1 1 d . . . . .
H44 H 0.0988 0.4184 0.3862 0.026 Uiso 1 1 calc R U . . .
C45 C 0.0483(2) 0.3110(2) 0.33536(12) 0.0185(5) Uani 1 1 d . . . . .
C46 C -0.0218(3) 0.0363(2) 0.40072(13) 0.0276(6) Uani 1 1 d . . . . .
H46A H -0.1006 0.0522 0.3821 0.041 Uiso 1 1 calc R U . . .
H46B H -0.0448 0.0188 0.4460 0.041 Uiso 1 1 calc R U . . .
H46C H 0.0593 -0.0343 0.3768 0.041 Uiso 1 1 calc R U . . .
C47 C 0.1126(3) 0.3250(3) 0.50149(14) 0.0332(6) Uani 1 1 d . . . . .
H47A H 0.2015 0.2620 0.5061 0.050 Uiso 1 1 calc R U . . .
H47B H 0.0406 0.3340 0.5408 0.050 Uiso 1 1 calc R U . . .
H47C H 0.1199 0.4035 0.4944 0.050 Uiso 1 1 calc R U . . .
C48 C 0.0636(3) 0.3737(2) 0.27321(12) 0.0256(5) Uani 1 1 d . . . . .
H48A H 0.1482 0.3199 0.2420 0.038 Uiso 1 1 calc R U . . .
H48B H 0.0692 0.4509 0.2817 0.038 Uiso 1 1 calc R U . . .
H48C H -0.0167 0.3907 0.2556 0.038 Uiso 1 1 calc R U . . .
C49 C 0.8209(5) -0.5298(4) 0.13483(19) 0.0797(16) Uani 0.9939(2) 1 d . . P A 1
H49 H 0.7503 -0.5527 0.1581 0.096 Uiso 0.9939(2) 1 calc R U P A 1
C50 C 0.7866(5) -0.4072(5) 0.1288(2) 0.0741(15) Uani 0.9939(2) 1 d . . P A 1
H50 H 0.6943 -0.3464 0.1423 0.089 Uiso 0.9939(2) 1 calc R U P A 1
C51 C 0.8988(5) -0.3789(4) 0.1013(2) 0.0692(12) Uani 0.9939(2) 1 d . . P A 1
H51 H 0.8841 -0.2953 0.0988 0.083 Uiso 0.9939(2) 1 calc R U P A 1
C52 C 1.0257(5) -0.4661(4) 0.0784(3) 0.0929(18) Uani 0.9939(2) 1 d . . P A 1
H52 H 1.0993 -0.4445 0.0580 0.112 Uiso 0.9939(2) 1 calc R U P A 1
C53 C 1.0493(6) -0.5855(4) 0.0843(3) 0.0887(16) Uani 0.9939(2) 1 d . . P A 1
H53 H 1.1410 -0.6469 0.0695 0.106 Uiso 0.9939(2) 1 calc R U P A 1
C54 C 0.9457(5) -0.6197(3) 0.11065(18) 0.0574(10) Uani 0.9939(2) 1 d . . P A 1
H54 H 0.9611 -0.7037 0.1119 0.069 Uiso 0.9939(2) 1 calc R U P A 1
C55 C 0.8602(3) 0.0600(4) 0.00554(15) 0.0459(8) Uani 1 1 d . . . . .
H55 H 0.7632 0.1016 0.0096 0.055 Uiso 1 1 calc R U . . .
C56 C 0.9215(4) -0.0656(4) 0.00370(15) 0.0510(9) Uani 1 1 d . . . . .
H56 H 0.8674 -0.1111 0.0060 0.061 Uiso 1 1 calc R U . . .
C57 C 1.0621(4) -0.1259(3) -0.00155(15) 0.0480(9) Uani 1 1 d . . . . .
H57 H 1.1049 -0.2130 -0.0024 0.058 Uiso 1 1 calc R U . . .


#==============================================================================

# 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 2.2361(6) . ?
Au1 Cl1 2.3140(6) . ?
P1 N1 1.7853(19) . ?
P1 N2 1.7896(19) . ?
P1 Au2 2.2360(12) . ?
P1 P2 2.6117(9) . ?
P2 N1 1.6536(19) . ?
P2 N2 1.6633(19) . ?
Cl2 Au2 2.3148(11) . ?
N1 C1 1.431(3) . ?
N2 C25 1.421(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.405(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.495(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.487(3) . ?
C7 C12 1.403(3) . ?
C7 C8 1.406(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.505(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 C14 1.512(4) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.503(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 1.402(3) . ?
C16 C17 1.406(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.515(3) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 C23 1.501(4) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.504(4) . ?
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(3) . ?
C25 C30 1.406(3) . ?
C26 C27 1.396(3) . ?
C26 C31 1.498(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.484(3) . ?
C31 C32 1.404(3) . ?
C31 C36 1.412(3) . ?
C32 C33 1.393(4) . ?
C32 C37 1.509(3) . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 C38 1.509(4) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.500(4) . ?
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 1.406(3) . ?
C40 C41 1.413(3) . ?
C41 C42 1.387(4) . ?
C41 C46 1.505(3) . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 C47 1.500(4) . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.513(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 C54 1.334(5) . ?
C49 C50 1.368(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.331(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.353(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.355(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C57 1.367(5) 2_755 ?
C55 C56 1.371(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(5) . ?
C56 H56 0.9500 . ?
C57 C55 1.367(5) 2_755 ?
C57 H57 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 175.41(2) . . ?
N1 P1 N2 77.65(9) . . ?
N1 P1 Au2 109.0(3) . . ?
N2 P1 Au2 146.3(4) . . ?
N1 P1 Au1 109.75(7) . . ?
N2 P1 Au1 104.03(7) . . ?
N1 P1 P2 38.74(6) . . ?
N2 P1 P2 39.07(6) . . ?
Au2 P1 P2 135.7(3) . . ?
Au1 P1 P2 114.63(3) . . ?
N1 P2 N2 85.02(9) . . ?
N1 P2 P1 42.50(7) . . ?
N2 P2 P1 42.70(6) . . ?
P1 Au2 Cl2 174.5(8) . . ?
C1 N1 P2 128.03(15) . . ?
C1 N1 P1 127.44(15) . . ?
P2 N1 P1 98.76(10) . . ?
C25 N2 P2 130.76(15) . . ?
C25 N2 P1 130.78(15) . . ?
P2 N2 P1 98.23(10) . . ?
C6 C1 C2 121.4(2) . . ?
C6 C1 N1 119.12(19) . . ?
C2 C1 N1 119.44(19) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C7 119.1(2) . . ?
C1 C2 C7 122.5(2) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C16 119.0(2) . . ?
C1 C6 C16 123.0(2) . . ?
C12 C7 C8 120.2(2) . . ?
C12 C7 C2 120.2(2) . . ?
C8 C7 C2 119.5(2) . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 C13 119.7(2) . . ?
C7 C8 C13 121.4(2) . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 C14 120.4(2) . . ?
C11 C10 C14 121.2(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 C15 120.6(2) . . ?
C7 C12 C15 120.8(2) . . ?
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 119.7(2) . . ?
C21 C16 C6 121.2(2) . . ?
C17 C16 C6 119.0(2) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C22 119.6(2) . . ?
C16 C17 C22 121.4(2) . . ?
C17 C18 C19 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C23 120.6(2) . . ?
C18 C19 C23 121.7(3) . . ?
C19 C20 C21 122.1(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 C24 119.8(2) . . ?
C16 C21 C24 121.0(2) . . ?
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 120.6(2) . . ?
C26 C25 N2 120.5(2) . . ?
C30 C25 N2 118.9(2) . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 C31 119.0(2) . . ?
C25 C26 C31 122.5(2) . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 118.9(2) . . ?
C29 C30 C40 121.6(2) . . ?
C25 C30 C40 119.5(2) . . ?
C32 C31 C36 120.3(2) . . ?
C32 C31 C26 119.5(2) . . ?
C36 C31 C26 120.1(2) . . ?
C33 C32 C31 118.9(2) . . ?
C33 C32 C37 119.9(2) . . ?
C31 C32 C37 121.2(2) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.2(2) . . ?
C33 C34 C38 120.5(3) . . ?
C35 C34 C38 121.3(3) . . ?
C34 C35 C36 122.5(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.2(2) . . ?
C35 C36 C39 119.8(2) . . ?
C31 C36 C39 122.1(2) . . ?
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 120.1(2) . . ?
C45 C40 C30 120.8(2) . . ?
C41 C40 C30 118.9(2) . . ?
C42 C41 C40 118.6(2) . . ?
C42 C41 C46 120.6(2) . . ?
C40 C41 C46 120.8(2) . . ?
C41 C42 C43 122.2(2) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C44 118.5(2) . . ?
C42 C43 C47 120.0(2) . . ?
C44 C43 C47 121.6(2) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C40 119.2(2) . . ?
C44 C45 C48 119.4(2) . . ?
C40 C45 C48 121.2(2) . . ?
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 . . ?
C54 C49 C50 125.2(4) . . ?
C54 C49 H49 117.4 . . ?
C50 C49 H49 117.4 . . ?
C49 C50 C51 114.4(4) . . ?
C49 C50 H50 122.8 . . ?
C51 C50 H50 122.8 . . ?
C52 C51 C50 121.8(4) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 119.7(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 121.7(5) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C53 116.7(4) . . ?
C49 C54 H54 121.6 . . ?
C53 C54 H54 121.6 . . ?
C57 C55 C56 120.3(3) 2_755 . ?
C57 C55 H55 119.8 2_755 . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C55 C57 C56 119.8(3) 2_755 . ?
C55 C57 H57 120.1 2_755 . ?
C56 C57 H57 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P2 N1 C1 159.0(2) . . . . ?
P1 P2 N1 C1 154.3(2) . . . . ?
N2 P2 N1 P1 4.64(10) . . . . ?
N2 P1 N1 C1 -159.0(2) . . . . ?
Au2 P1 N1 C1 -13.4(4) . . . . ?
Au1 P1 N1 C1 100.37(18) . . . . ?
P2 P1 N1 C1 -154.6(2) . . . . ?
N2 P1 N1 P2 -4.40(9) . . . . ?
Au2 P1 N1 P2 141.2(4) . . . . ?
Au1 P1 N1 P2 -105.07(8) . . . . ?
N1 P2 N2 C25 170.2(2) . . . . ?
P1 P2 N2 C25 174.8(3) . . . . ?
N1 P2 N2 P1 -4.63(10) . . . . ?
N1 P1 N2 C25 -170.4(2) . . . . ?
Au2 P1 N2 C25 83.8(6) . . . . ?
Au1 P1 N2 C25 -62.9(2) . . . . ?
P2 P1 N2 C25 -174.8(3) . . . . ?
N1 P1 N2 P2 4.37(9) . . . . ?
Au2 P1 N2 P2 -101.4(6) . . . . ?
Au1 P1 N2 P2 111.94(8) . . . . ?
P2 N1 C1 C6 137.0(2) . . . . ?
P1 N1 C1 C6 -75.6(3) . . . . ?
P2 N1 C1 C2 -44.0(3) . . . . ?
P1 N1 C1 C2 103.4(2) . . . . ?
C6 C1 C2 C3 4.3(4) . . . . ?
N1 C1 C2 C3 -174.6(2) . . . . ?
C6 C1 C2 C7 -173.8(2) . . . . ?
N1 C1 C2 C7 7.2(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C7 C2 C3 C4 177.9(2) . . . . ?
C2 C3 C4 C5 -2.2(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C1 3.0(4) . . . . ?
C4 C5 C6 C16 -173.1(2) . . . . ?
C2 C1 C6 C5 -5.6(4) . . . . ?
N1 C1 C6 C5 173.3(2) . . . . ?
C2 C1 C6 C16 170.3(2) . . . . ?
N1 C1 C6 C16 -10.8(3) . . . . ?
C3 C2 C7 C12 92.1(3) . . . . ?
C1 C2 C7 C12 -89.8(3) . . . . ?
C3 C2 C7 C8 -86.0(3) . . . . ?
C1 C2 C7 C8 92.2(3) . . . . ?
C12 C7 C8 C9 1.5(3) . . . . ?
C2 C7 C8 C9 179.5(2) . . . . ?
C12 C7 C8 C13 -179.3(2) . . . . ?
C2 C7 C8 C13 -1.3(3) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C13 C8 C9 C10 179.8(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C14 -179.9(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C14 C10 C11 C12 -179.8(2) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C10 C11 C12 C15 -178.3(2) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
C2 C7 C12 C11 -179.3(2) . . . . ?
C8 C7 C12 C15 177.6(2) . . . . ?
C2 C7 C12 C15 -0.4(3) . . . . ?
C5 C6 C16 C21 -73.7(3) . . . . ?
C1 C6 C16 C21 110.5(3) . . . . ?
C5 C6 C16 C17 102.1(3) . . . . ?
C1 C6 C16 C17 -73.8(3) . . . . ?
C21 C16 C17 C18 1.4(3) . . . . ?
C6 C16 C17 C18 -174.5(2) . . . . ?
C21 C16 C17 C22 179.8(2) . . . . ?
C6 C16 C17 C22 4.0(3) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C22 C17 C18 C19 -179.5(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C23 -178.6(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C23 C19 C20 C21 178.8(2) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C19 C20 C21 C24 -179.7(2) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C6 C16 C21 C20 174.5(2) . . . . ?
C17 C16 C21 C24 179.2(2) . . . . ?
C6 C16 C21 C24 -5.0(4) . . . . ?
P2 N2 C25 C26 159.38(17) . . . . ?
P1 N2 C25 C26 -27.4(3) . . . . ?
P2 N2 C25 C30 -20.5(3) . . . . ?
P1 N2 C25 C30 152.67(17) . . . . ?
C30 C25 C26 C27 -2.0(3) . . . . ?
N2 C25 C26 C27 178.06(19) . . . . ?
C30 C25 C26 C31 175.4(2) . . . . ?
N2 C25 C26 C31 -4.5(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C31 C26 C27 C28 -176.7(2) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C28 C29 C30 C40 179.1(2) . . . . ?
C26 C25 C30 C29 1.9(3) . . . . ?
N2 C25 C30 C29 -178.19(19) . . . . ?
C26 C25 C30 C40 -177.7(2) . . . . ?
N2 C25 C30 C40 2.2(3) . . . . ?
C27 C26 C31 C32 107.4(3) . . . . ?
C25 C26 C31 C32 -70.0(3) . . . . ?
C27 C26 C31 C36 -68.4(3) . . . . ?
C25 C26 C31 C36 114.2(3) . . . . ?
C36 C31 C32 C33 -2.7(4) . . . . ?
C26 C31 C32 C33 -178.5(2) . . . . ?
C36 C31 C32 C37 176.1(2) . . . . ?
C26 C31 C32 C37 0.3(3) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C37 C32 C33 C34 -177.9(2) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C32 C33 C34 C38 -179.6(3) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C38 C34 C35 C36 179.8(3) . . . . ?
C34 C35 C36 C31 -1.3(4) . . . . ?
C34 C35 C36 C39 178.2(2) . . . . ?
C32 C31 C36 C35 2.9(4) . . . . ?
C26 C31 C36 C35 178.6(2) . . . . ?
C32 C31 C36 C39 -176.6(2) . . . . ?
C26 C31 C36 C39 -0.9(3) . . . . ?
C29 C30 C40 C45 -85.2(3) . . . . ?
C25 C30 C40 C45 94.4(3) . . . . ?
C29 C30 C40 C41 99.7(3) . . . . ?
C25 C30 C40 C41 -80.7(3) . . . . ?
C45 C40 C41 C42 -2.3(3) . . . . ?
C30 C40 C41 C42 172.8(2) . . . . ?
C45 C40 C41 C46 -179.3(2) . . . . ?
C30 C40 C41 C46 -4.2(3) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C46 C41 C42 C43 176.9(2) . . . . ?
C41 C42 C43 C44 2.2(4) . . . . ?
C41 C42 C43 C47 -177.1(2) . . . . ?
C42 C43 C44 C45 -2.0(4) . . . . ?
C47 C43 C44 C45 177.3(2) . . . . ?
C43 C44 C45 C40 -0.3(4) . . . . ?
C43 C44 C45 C48 -174.8(2) . . . . ?
C41 C40 C45 C44 2.5(3) . . . . ?
C30 C40 C45 C44 -172.5(2) . . . . ?
C41 C40 C45 C48 176.9(2) . . . . ?
C30 C40 C45 C48 1.9(3) . . . . ?
C54 C49 C50 C51 -7.6(7) . . . . ?
C49 C50 C51 C52 5.1(7) . . . . ?
C50 C51 C52 C53 -3.1(9) . . . . ?
C51 C52 C53 C54 2.8(9) . . . . ?
C50 C49 C54 C53 7.5(8) . . . . ?
C52 C53 C54 C49 -4.8(8) . . . . ?
C57 C55 C56 C57 0.7(5) 2_755 . . . ?
C55 C56 C57 C55 -0.6(5) . . . 2_755 ?

_refine_diff_density_max         1.744
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah172e
_database_code_depnum_ccdc_archive 'CCDC 1457707'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.33 (C48 H50 N2 P2 Au2 Cl2), 0.66 (C48 H50 N2 P2 Au Cl), 0.5 (C6 H6)'
_chemical_formula_sum            'C51 H53 Au1.33 Cl1.33 N2 P2'
_chemical_formula_weight         1065.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# 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                   11.168(5)
_cell_length_b                   12.029(5)
_cell_length_c                   18.686(5)
_cell_angle_alpha                94.538(5)
_cell_angle_beta                 94.411(5)
_cell_angle_gamma                114.833(5)
_cell_volume                     2254.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9478
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      32.66

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.527
_shelx_estimated_absorpt_T_min   0.436
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(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            87601
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.101
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16144
_reflns_number_gt                14357
_reflns_threshold_expression     'I > 2σ(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), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+9.4339P] where P=(Fo²+2Fc²)/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         16144
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_restrained_S_all      1.327
_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
P1 P 0.21056(10) 0.35415(9) 0.22322(6) 0.0226(2) Uani 1 1 d . . . . .
P2 P 0.26071(10) 0.57032(10) 0.28856(7) 0.0257(2) Uani 1 1 d . . . . .
Au1 Au 0.29552(2) 0.24452(2) 0.28195(2) 0.02166(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38958(11) 0.12862(11) 0.33507(7) 0.0340(3) Uani 1 1 d . . . . .
Au2 Au 0.05650(5) 0.26132(4) 0.13636(3) 0.0217(1) Uani 0.3320(8) 1 d . . P A 3
Cl2 Cl -0.1195(4) 0.1647(4) 0.0477(2) 0.0413(9) Uani 0.3320(8) 1 d . . P A 3
N1 N 0.3367(3) 0.5079(3) 0.2371(2) 0.0215(7) Uani 1 1 d . . . . .
N2 N 0.1424(3) 0.4291(3) 0.28269(19) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.4702(4) 0.5581(4) 0.2207(2) 0.0226(8) Uani 1 1 d . . . . .
C2 C 0.5033(4) 0.5093(4) 0.1585(3) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.6364(5) 0.5606(5) 0.1455(3) 0.0355(11) Uani 1 1 d . . . . .
H3 H 0.6601 0.5291 0.1047 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7330(5) 0.6563(5) 0.1915(3) 0.0402(13) Uani 1 1 d . . . . .
H4 H 0.8209 0.6885 0.1819 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6992(4) 0.7051(4) 0.2528(3) 0.0351(11) Uani 1 1 d . . . . .
H5 H 0.7651 0.7700 0.2837 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5682(4) 0.6583(4) 0.2684(3) 0.0261(9) Uani 1 1 d . . . . .
C7 C 0.4030(5) 0.4097(4) 0.1052(3) 0.0282(9) Uani 1 1 d . . . . .
C8 C 0.3132(5) 0.4347(5) 0.0588(3) 0.0344(11) Uani 1 1 d . . . . .
C9 C 0.2225(6) 0.3421(6) 0.0091(3) 0.0442(13) Uani 1 1 d . . . . .
H9 H 0.1624 0.3586 -0.0203 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2170(6) 0.2234(6) 0.0013(3) 0.0458(13) Uani 1 1 d . . . . .
C11 C 0.3074(6) 0.2009(5) 0.0458(3) 0.0408(12) Uani 1 1 d . . . . .
H11 H 0.3059 0.1228 0.0406 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4003(5) 0.2910(4) 0.0979(3) 0.0300(9) Uani 1 1 d . . . . .
C13 C 0.3205(6) 0.5631(5) 0.0630(3) 0.0438(13) Uani 1 1 d . . . . .
H13A H 0.2659 0.5683 0.0223 0.066 Uiso 1 1 calc R U . . .
H13B H 0.4109 0.6217 0.0623 0.066 Uiso 1 1 calc R U . . .
H13C H 0.2893 0.5810 0.1069 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1187(9) 0.1247(7) -0.0564(4) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.1469 0.0601 -0.0653 0.111 Uiso 1 1 calc R U . . .
H14B H 0.1147 0.1603 -0.1002 0.111 Uiso 1 1 calc R U . . .
H14C H 0.0324 0.0911 -0.0402 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4989(5) 0.2618(5) 0.1429(3) 0.0343(10) Uani 1 1 d . . . . .
H15A H 0.4647 0.1741 0.1432 0.051 Uiso 1 1 calc R U . . .
H15B H 0.5131 0.3012 0.1915 0.051 Uiso 1 1 calc R U . . .
H15C H 0.5815 0.2914 0.1226 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5295(4) 0.7100(4) 0.3317(3) 0.0259(9) Uani 1 1 d . . . . .
C17 C 0.4997(4) 0.8125(4) 0.3283(3) 0.0266(9) Uani 1 1 d . . . . .
C18 C 0.4491(4) 0.8505(4) 0.3864(3) 0.0327(10) Uani 1 1 d . . . . .
H18 H 0.4285 0.9175 0.3839 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4288(5) 0.7910(4) 0.4477(3) 0.0335(10) Uani 1 1 d . . . . .
C20 C 0.4641(5) 0.6936(4) 0.4520(3) 0.0344(10) Uani 1 1 d . . . . .
H20 H 0.4545 0.6557 0.4940 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5134(4) 0.6513(4) 0.3952(3) 0.0290(9) Uani 1 1 d . . . . .
C22 C 0.5098(5) 0.8737(4) 0.2601(3) 0.0373(11) Uani 1 1 d . . . . .
H22A H 0.5141 0.9547 0.2713 0.056 Uiso 1 1 calc R U . . .
H22B H 0.4332 0.8251 0.2258 0.056 Uiso 1 1 calc R U . . .
H22C H 0.5886 0.8802 0.2399 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3683(6) 0.8298(6) 0.5090(3) 0.0435(13) Uani 1 1 d . . . . .
H23A H 0.4272 0.8498 0.5531 0.065 Uiso 1 1 calc R U . . .
H23B H 0.2846 0.7633 0.5143 0.065 Uiso 1 1 calc R U . . .
H23C H 0.3547 0.9008 0.4986 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5442(6) 0.5413(4) 0.4002(3) 0.0365(11) Uani 1 1 d . . . . .
H24A H 0.5628 0.5337 0.4502 0.055 Uiso 1 1 calc R U . . .
H24B H 0.6202 0.5524 0.3758 0.055 Uiso 1 1 calc R U . . .
H24C H 0.4691 0.4679 0.3780 0.055 Uiso 1 1 calc R U . . .
C25 C 0.0058(4) 0.3915(4) 0.2936(2) 0.0219(8) Uani 1 1 d . . . . .
C26 C -0.0615(4) 0.4597(4) 0.2692(3) 0.0261(9) Uani 1 1 d . . . . .
C27 C -0.1971(4) 0.4156(5) 0.2762(3) 0.0387(12) Uani 1 1 d . . . . .
H27 H -0.2436 0.4594 0.2604 0.046 Uiso 1 1 calc R U . . .
C28 C -0.2632(5) 0.3082(5) 0.3062(3) 0.0433(14) Uani 1 1 d . . . . .
H28 H -0.3542 0.2778 0.3083 0.052 Uiso 1 1 calc R U . . .
C29 C -0.1928(4) 0.2458(5) 0.3332(3) 0.0336(11) Uani 1 1 d . . . . .
H29 H -0.2374 0.1744 0.3542 0.040 Uiso 1 1 calc R U . . .
C30 C -0.0569(4) 0.2878(4) 0.3294(3) 0.0253(8) Uani 1 1 d . . . . .
C31 C 0.0074(4) 0.5782(4) 0.2388(2) 0.0241(8) Uani 1 1 d . . . . .
C32 C 0.0178(4) 0.5814(4) 0.1639(2) 0.0255(8) Uani 1 1 d . . . . .
C33 C 0.0829(5) 0.6951(5) 0.1393(3) 0.0319(10) Uani 1 1 d . . . . .
H33 H 0.0897 0.6973 0.0901 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1383(4) 0.8054(4) 0.1848(3) 0.0290(9) Uani 1 1 d . . . . .
C35 C 0.1262(4) 0.8012(4) 0.2578(3) 0.0296(9) Uani 1 1 d . . . . .
H35 H 0.1627 0.8744 0.2891 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0605(4) 0.6895(4) 0.2856(3) 0.0270(9) Uani 1 1 d . . . . .
C37 C -0.0431(7) 0.4657(6) 0.1130(3) 0.0524(16) Uani 1 1 d . . . . .
H37A H -0.0168 0.4829 0.0659 0.079 Uiso 1 1 calc R U . . .
H37B H -0.1382 0.4326 0.1103 0.079 Uiso 1 1 calc R U . . .
H37C H -0.0139 0.4068 0.1298 0.079 Uiso 1 1 calc R U . . .
C38 C 0.2109(5) 0.9267(5) 0.1567(3) 0.0413(12) Uani 1 1 d . . . . .
H38A H 0.1741 0.9826 0.1720 0.062 Uiso 1 1 calc R U . . .
H38B H 0.2015 0.9140 0.1048 0.062 Uiso 1 1 calc R U . . .
H38C H 0.3034 0.9610 0.1752 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0489(6) 0.6899(5) 0.3648(3) 0.0409(12) Uani 1 1 d . . . . .
H39A H 0.1050 0.7707 0.3896 0.061 Uiso 1 1 calc R U . . .
H39B H 0.0761 0.6307 0.3832 0.061 Uiso 1 1 calc R U . . .
H39C H -0.0417 0.6688 0.3726 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0152(4) 0.2254(4) 0.3676(2) 0.0219(8) Uani 1 1 d . . . . .
C41 C -0.0013(4) 0.1073(4) 0.3411(3) 0.0271(9) Uani 1 1 d . . . . .
C42 C 0.0566(4) 0.0473(4) 0.3825(3) 0.0288(9) Uani 1 1 d . . . . .
H42 H 0.0447 -0.0317 0.3652 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1323(4) 0.1029(4) 0.4495(3) 0.0275(9) Uani 1 1 d . . . . .
C44 C 0.1482(4) 0.2200(4) 0.4736(3) 0.0299(9) Uani 1 1 d . . . . .
H44 H 0.1990 0.2585 0.5178 0.036 Uiso 1 1 calc R U . . .
C45 C 0.0913(4) 0.2834(4) 0.4345(2) 0.0250(8) Uani 1 1 d . . . . .
C46 C -0.0772(6) 0.0449(5) 0.2682(3) 0.0455(14) Uani 1 1 d . . . . .
H46A H -0.0710 -0.0318 0.2575 0.068 Uiso 1 1 calc R U . . .
H46B H -0.0402 0.0974 0.2319 0.068 Uiso 1 1 calc R U . . .
H46C H -0.1688 0.0292 0.2686 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1967(5) 0.0367(5) 0.4918(3) 0.0373(11) Uani 1 1 d . . . . .
H47A H 0.2251 0.0768 0.5405 0.056 Uiso 1 1 calc R U . . .
H47B H 0.2722 0.0385 0.4696 0.056 Uiso 1 1 calc R U . . .
H47C H 0.1338 -0.0474 0.4921 0.056 Uiso 1 1 calc R U . . .
C48 C 0.1106(6) 0.4106(5) 0.4644(3) 0.0363(11) Uani 1 1 d . . . . .
H48A H 0.1456 0.4268 0.5146 0.054 Uiso 1 1 calc R U . . .
H48B H 0.0268 0.4155 0.4594 0.054 Uiso 1 1 calc R U . . .
H48C H 0.1718 0.4708 0.4382 0.054 Uiso 1 1 calc R U . . .
C49A C -0.443(3) -0.0439(19) 0.0760(13) 0.063(5) Uani 0.247(10) 1 d G . P B 1
H49A H -0.4577 -0.0983 0.1106 0.076 Uiso 0.247(10) 1 calc R U P B 1
C50A C -0.540(2) -0.0692(17) 0.0180(16) 0.064(5) Uani 0.247(10) 1 d G . P B 1
H50A H -0.6196 -0.1405 0.0137 0.076 Uiso 0.247(10) 1 calc R U P B 1
C51A C -0.519(2) 0.012(2) -0.0336(13) 0.066(5) Uani 0.247(10) 1 d G . P B 1
H51A H -0.5841 -0.0048 -0.0724 0.080 Uiso 0.247(10) 1 calc R U P B 1
C52A C -0.401(3) 0.119(2) -0.0272(14) 0.063(5) Uani 0.247(10) 1 d G . P B 1
H52A H -0.3866 0.1731 -0.0617 0.076 Uiso 0.247(10) 1 calc R U P B 1
C53A C -0.304(2) 0.1440(19) 0.0308(17) 0.064(5) Uani 0.247(10) 1 d G . P B 1
H53A H -0.2247 0.2153 0.0351 0.076 Uiso 0.247(10) 1 calc R U P B 1
C54A C -0.325(2) 0.063(2) 0.0824(13) 0.066(5) Uani 0.247(10) 1 d G . P B 1
H54A H -0.2603 0.0796 0.1213 0.080 Uiso 0.247(10) 1 calc R U P B 1
C49B C -0.367(3) 0.008(2) 0.1004(11) 0.063(5) Uani 0.253(10) 1 d G . P B 2
H49B H -0.3427 -0.0198 0.1418 0.076 Uiso 0.253(10) 1 calc R U P B 2
C50B C -0.491(2) -0.0606(17) 0.0607(14) 0.064(5) Uani 0.253(10) 1 d G . P B 2
H50B H -0.5496 -0.1338 0.0756 0.076 Uiso 0.253(10) 1 calc R U P B 2
C51B C -0.527(2) -0.019(2) -0.0012(14) 0.066(5) Uani 0.253(10) 1 d G . P B 2
H51B H -0.6100 -0.0651 -0.0277 0.080 Uiso 0.253(10) 1 calc R U P B 2
C52B C -0.439(3) 0.090(3) -0.0234(15) 0.063(5) Uani 0.253(10) 1 d G . P B 2
H52B H -0.4634 0.1176 -0.0648 0.076 Uiso 0.253(10) 1 calc R U P B 2
C53B C -0.315(2) 0.158(2) 0.0163(16) 0.064(5) Uani 0.253(10) 1 d G . P B 2
H53B H -0.2564 0.2316 0.0014 0.076 Uiso 0.253(10) 1 calc R U P B 2
C54B C -0.279(2) 0.117(2) 0.0782(13) 0.066(5) Uani 0.253(10) 1 d G . P B 2
H54B H -0.1961 0.1629 0.1047 0.080 Uiso 0.253(10) 1 calc R U P B 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
P1 N1 1.776(3) . ?
P1 N2 1.781(3) . ?
P1 Au2 2.1240(13) . ?
P1 Au1 2.2278(12) . ?
P1 P2 2.5953(18) . ?
P2 N2 1.645(3) . ?
P2 N1 1.660(3) . ?
Au1 Cl1 2.3068(12) . ?
Au2 Cl2 2.288(4) . ?
N1 C1 1.424(5) . ?
N2 C25 1.434(5) . ?
C1 C2 1.404(6) . ?
C1 C6 1.421(6) . ?
C2 C3 1.399(6) . ?
C2 C7 1.481(7) . ?
C3 C4 1.373(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 C16 1.470(7) . ?
C7 C12 1.410(6) . ?
C7 C8 1.418(6) . ?
C8 C9 1.368(8) . ?
C8 C13 1.508(7) . ?
C9 C10 1.399(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(8) . ?
C10 C14 1.516(9) . ?
C11 C12 1.390(8) . ?
C11 H11 0.9300 . ?
C12 C15 1.507(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.410(5) . ?
C16 C21 1.413(7) . ?
C17 C18 1.393(7) . ?
C17 C22 1.508(7) . ?
C18 C19 1.382(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 C23 1.512(8) . ?
C20 C21 1.388(7) . ?
C20 H20 0.9300 . ?
C21 C24 1.509(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.401(5) . ?
C25 C26 1.405(5) . ?
C26 C27 1.400(6) . ?
C26 C31 1.489(6) . ?
C27 C28 1.379(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C30 C40 1.492(6) . ?
C31 C36 1.406(7) . ?
C31 C32 1.417(6) . ?
C32 C33 1.388(6) . ?
C32 C37 1.483(7) . ?
C33 C34 1.385(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(7) . ?
C34 C38 1.502(6) . ?
C35 C36 1.398(6) . ?
C35 H35 0.9300 . ?
C36 C39 1.495(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.398(6) . ?
C40 C45 1.403(6) . ?
C41 C42 1.393(6) . ?
C41 C46 1.504(7) . ?
C42 C43 1.399(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.377(7) . ?
C43 C47 1.506(6) . ?
C44 C45 1.394(6) . ?
C44 H44 0.9300 . ?
C45 C48 1.507(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C49A H49A 0.9300 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9300 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9300 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9300 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9300 . ?
C54A H54A 0.9300 . ?
C49B C50B 1.3900 . ?
C49B C54B 1.3900 . ?
C49B H49B 0.9300 . ?
C50B C51B 1.3900 . ?
C50B H50B 0.9300 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9300 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9300 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9300 . ?
C54B H54B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 78.05(16) . . ?
N1 P1 Au2 130.35(13) . . ?
N2 P1 Au2 104.39(12) . . ?
N1 P1 Au1 105.35(12) . . ?
N2 P1 Au1 111.44(12) . . ?
Au2 P1 Au1 118.50(5) . . ?
N1 P1 P2 39.28(11) . . ?
N2 P1 P2 38.84(11) . . ?
Au2 P1 P2 123.39(5) . . ?
Au1 P1 P2 115.83(6) . . ?
N2 P2 N1 85.33(17) . . ?
N2 P2 P1 42.77(12) . . ?
N1 P2 P1 42.64(12) . . ?
P1 Au1 Cl1 175.80(5) . . ?
P1 Au2 Cl2 175.85(12) . . ?
C1 N1 P2 130.1(3) . . ?
C1 N1 P1 131.0(3) . . ?
P2 N1 P1 98.07(17) . . ?
C25 N2 P2 128.0(3) . . ?
C25 N2 P1 128.2(3) . . ?
P2 N2 P1 98.38(17) . . ?
C2 C1 C6 121.2(4) . . ?
C2 C1 N1 120.4(4) . . ?
C6 C1 N1 118.4(4) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C7 119.1(4) . . ?
C1 C2 C7 122.8(4) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C16 122.1(4) . . ?
C1 C6 C16 119.8(3) . . ?
C12 C7 C8 119.5(5) . . ?
C12 C7 C2 120.3(4) . . ?
C8 C7 C2 120.1(4) . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 C13 120.5(5) . . ?
C7 C8 C13 120.1(5) . . ?
C8 C9 C10 122.1(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 117.9(6) . . ?
C11 C10 C14 121.5(6) . . ?
C9 C10 C14 120.6(6) . . ?
C10 C11 C12 122.3(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.7(5) . . ?
C11 C12 C15 119.7(4) . . ?
C7 C12 C15 121.6(5) . . ?
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 119.5(4) . . ?
C17 C16 C6 120.8(4) . . ?
C21 C16 C6 119.5(4) . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 C22 119.7(4) . . ?
C16 C17 C22 120.9(4) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 C23 120.9(4) . . ?
C20 C19 C23 120.2(5) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 119.0(4) . . ?
C20 C21 C24 120.3(4) . . ?
C16 C21 C24 120.6(4) . . ?
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 121.6(3) . . ?
C30 C25 N2 118.9(3) . . ?
C26 C25 N2 119.6(3) . . ?
C27 C26 C25 118.0(4) . . ?
C27 C26 C31 119.6(4) . . ?
C25 C26 C31 122.3(3) . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 117.9(4) . . ?
C29 C30 C40 118.4(4) . . ?
C25 C30 C40 123.6(3) . . ?
C36 C31 C32 119.4(4) . . ?
C36 C31 C26 119.0(4) . . ?
C32 C31 C26 121.5(4) . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 C37 121.1(4) . . ?
C31 C32 C37 120.4(4) . . ?
C34 C33 C32 122.9(4) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 C33 118.1(4) . . ?
C35 C34 C38 120.4(5) . . ?
C33 C34 C38 121.5(5) . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 119.5(4) . . ?
C35 C36 C39 119.6(4) . . ?
C31 C36 C39 120.9(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 . . ?
C41 C40 C45 120.3(4) . . ?
C41 C40 C30 121.1(4) . . ?
C45 C40 C30 118.4(4) . . ?
C42 C41 C40 119.1(4) . . ?
C42 C41 C46 119.4(4) . . ?
C40 C41 C46 121.6(4) . . ?
C41 C42 C43 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 117.7(4) . . ?
C44 C43 C47 122.0(5) . . ?
C42 C43 C47 120.2(4) . . ?
C43 C44 C45 122.7(5) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C44 C45 C40 118.5(4) . . ?
C44 C45 C48 120.1(4) . . ?
C40 C45 C48 121.4(4) . . ?
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 . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C54A C49A H49A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C50B C49B C54B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C54B C49B H49B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C53B C54B C49B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C49B C54B H54B 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
N2 P2 N1 C1 -166.9(4) . . . . ?
P1 P2 N1 C1 -170.1(5) . . . . ?
N2 P2 N1 P1 3.16(18) . . . . ?
N2 P1 N1 C1 167.0(4) . . . . ?
Au2 P1 N1 C1 -94.2(4) . . . . ?
Au1 P1 N1 C1 57.8(4) . . . . ?
P2 P1 N1 C1 170.0(5) . . . . ?
N2 P1 N1 P2 -2.97(17) . . . . ?
Au2 P1 N1 P2 95.86(19) . . . . ?
Au1 P1 N1 P2 -112.20(14) . . . . ?
N1 P2 N2 C25 -158.5(4) . . . . ?
P1 P2 N2 C25 -155.4(4) . . . . ?
N1 P2 N2 P1 -3.15(18) . . . . ?
N1 P1 N2 C25 158.3(4) . . . . ?
Au2 P1 N2 C25 29.3(3) . . . . ?
Au1 P1 N2 C25 -99.7(3) . . . . ?
P2 P1 N2 C25 155.3(4) . . . . ?
N1 P1 N2 P2 3.00(17) . . . . ?
Au2 P1 N2 P2 -125.97(13) . . . . ?
Au1 P1 N2 P2 104.99(14) . . . . ?
P2 N1 C1 C2 -158.2(3) . . . . ?
P1 N1 C1 C2 34.8(6) . . . . ?
P2 N1 C1 C6 21.6(5) . . . . ?
P1 N1 C1 C6 -145.3(3) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
N1 C1 C2 C3 -178.9(4) . . . . ?
C6 C1 C2 C7 -176.5(4) . . . . ?
N1 C1 C2 C7 3.3(6) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C7 C2 C3 C4 177.5(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C4 C5 C6 C16 -178.6(4) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
N1 C1 C6 C5 178.7(4) . . . . ?
C2 C1 C6 C16 177.9(4) . . . . ?
N1 C1 C6 C16 -1.9(5) . . . . ?
C3 C2 C7 C12 71.0(5) . . . . ?
C1 C2 C7 C12 -111.3(5) . . . . ?
C3 C2 C7 C8 -105.8(5) . . . . ?
C1 C2 C7 C8 71.8(6) . . . . ?
C12 C7 C8 C9 2.2(7) . . . . ?
C2 C7 C8 C9 179.0(4) . . . . ?
C12 C7 C8 C13 -176.3(4) . . . . ?
C2 C7 C8 C13 0.6(7) . . . . ?
C7 C8 C9 C10 -1.6(8) . . . . ?
C13 C8 C9 C10 176.8(5) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C8 C9 C10 C14 -177.5(6) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C14 C10 C11 C12 178.5(6) . . . . ?
C10 C11 C12 C7 -0.5(7) . . . . ?
C10 C11 C12 C15 -178.0(5) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
C2 C7 C12 C11 -178.0(4) . . . . ?
C8 C7 C12 C15 176.3(4) . . . . ?
C2 C7 C12 C15 -0.5(6) . . . . ?
C5 C6 C16 C17 85.4(5) . . . . ?
C1 C6 C16 C17 -94.0(5) . . . . ?
C5 C6 C16 C21 -98.8(5) . . . . ?
C1 C6 C16 C21 81.8(5) . . . . ?
C21 C16 C17 C18 -2.9(6) . . . . ?
C6 C16 C17 C18 172.8(4) . . . . ?
C21 C16 C17 C22 -177.2(4) . . . . ?
C6 C16 C17 C22 -1.4(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C22 C17 C18 C19 175.1(4) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C17 C18 C19 C23 -177.4(4) . . . . ?
C18 C19 C20 C21 -3.0(7) . . . . ?
C23 C19 C20 C21 176.6(5) . . . . ?
C19 C20 C21 C16 0.8(7) . . . . ?
C19 C20 C21 C24 -176.9(5) . . . . ?
C17 C16 C21 C20 2.1(6) . . . . ?
C6 C16 C21 C20 -173.7(4) . . . . ?
C17 C16 C21 C24 179.8(4) . . . . ?
C6 C16 C21 C24 4.0(6) . . . . ?
P2 N2 C25 C30 -141.0(4) . . . . ?
P1 N2 C25 C30 70.7(5) . . . . ?
P2 N2 C25 C26 38.3(6) . . . . ?
P1 N2 C25 C26 -110.0(4) . . . . ?
C30 C25 C26 C27 -5.1(7) . . . . ?
N2 C25 C26 C27 175.6(5) . . . . ?
C30 C25 C26 C31 172.7(4) . . . . ?
N2 C25 C26 C31 -6.6(7) . . . . ?
C25 C26 C27 C28 -0.1(9) . . . . ?
C31 C26 C27 C28 -177.9(5) . . . . ?
C26 C27 C28 C29 3.2(10) . . . . ?
C27 C28 C29 C30 -1.3(9) . . . . ?
C28 C29 C30 C25 -3.6(8) . . . . ?
C28 C29 C30 C40 172.4(5) . . . . ?
C26 C25 C30 C29 6.9(7) . . . . ?
N2 C25 C30 C29 -173.9(4) . . . . ?
C26 C25 C30 C40 -168.9(4) . . . . ?
N2 C25 C30 C40 10.4(7) . . . . ?
C27 C26 C31 C36 86.9(6) . . . . ?
C25 C26 C31 C36 -90.9(5) . . . . ?
C27 C26 C31 C32 -91.7(6) . . . . ?
C25 C26 C31 C32 90.6(5) . . . . ?
C36 C31 C32 C33 1.2(6) . . . . ?
C26 C31 C32 C33 179.8(4) . . . . ?
C36 C31 C32 C37 -177.0(5) . . . . ?
C26 C31 C32 C37 1.5(7) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C37 C32 C33 C34 178.4(5) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C32 C33 C34 C38 178.6(4) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C38 C34 C35 C36 -179.3(4) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C34 C35 C36 C39 -179.4(4) . . . . ?
C32 C31 C36 C35 -1.9(6) . . . . ?
C26 C31 C36 C35 179.5(4) . . . . ?
C32 C31 C36 C39 178.8(4) . . . . ?
C26 C31 C36 C39 0.2(6) . . . . ?
C29 C30 C40 C41 73.1(6) . . . . ?
C25 C30 C40 C41 -111.2(5) . . . . ?
C29 C30 C40 C45 -101.4(5) . . . . ?
C25 C30 C40 C45 74.3(6) . . . . ?
C45 C40 C41 C42 1.2(6) . . . . ?
C30 C40 C41 C42 -173.2(4) . . . . ?
C45 C40 C41 C46 -177.3(4) . . . . ?
C30 C40 C41 C46 8.3(6) . . . . ?
C40 C41 C42 C43 -0.9(6) . . . . ?
C46 C41 C42 C43 177.7(4) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
C41 C42 C43 C47 -178.2(4) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C47 C43 C44 C45 178.8(4) . . . . ?
C43 C44 C45 C40 -0.3(7) . . . . ?
C43 C44 C45 C48 179.0(4) . . . . ?
C41 C40 C45 C44 -0.7(6) . . . . ?
C30 C40 C45 C44 173.9(4) . . . . ?
C41 C40 C45 C48 -180.0(4) . . . . ?
C30 C40 C45 C48 -5.4(6) . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C54B C49B C50B C51B 0.0 . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C49B 0.0 . . . . ?
C50B C49B C54B C53B 0.0 . . . . ?

_refine_diff_density_max         1.676
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.139

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AH172A
_database_code_depnum_ccdc_archive 'CCDC 1457708'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.44(C48 H50 Au2 Cl2 N2 P2), 0.56(C48 H50 Au Cl N2 P2), 0.5(C6 H6)'
_chemical_formula_sum            'C51 H53 Au1.44 Cl1.44 N2 P2'
_chemical_formula_weight         1090.92

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                   11.2430(7)
_cell_length_b                   12.0524(7)
_cell_length_c                   18.7795(11)
_cell_angle_alpha                94.113(3)
_cell_angle_beta                 94.288(3)
_cell_angle_gamma                114.879(3)
_cell_volume                     2287.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6476
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.77

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1083
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.816
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_T_max  0.7460
_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            45356
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.094
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10457
_reflns_number_gt                7898
_reflns_threshold_expression     'I > 2σ(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), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.  
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.3427P] where P=(Fo²+2Fc²)/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         10457
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.29788(2) 0.24808(2) 0.28424(2) 0.03287(8) Uani 1 1 d . . . . .
Au2 Au 0.06536(6) 0.26545(5) 0.13694(3) 0.0389(2) Uani 0.4413(11) 1 d . . P . .
Cl2 Cl -0.1037(6) 0.1698(4) 0.0473(3) 0.0804(17) Uani 0.4413(11) 1 d . . P . .
Cl1 Cl 0.39247(16) 0.13268(15) 0.33670(10) 0.0463(5) Uani 1 1 d . . . . .
P1 P 0.21201(15) 0.35586(14) 0.22534(10) 0.0328(4) Uani 1 1 d . . . . .
P2 P 0.25989(15) 0.57304(15) 0.28661(10) 0.0371(4) Uani 1 1 d . . . . .
N1 N 0.1434(4) 0.4316(4) 0.2826(3) 0.0280(11) Uani 1 1 d . . . . .
N2 N 0.3364(5) 0.5102(4) 0.2367(3) 0.0303(12) Uani 1 1 d . . . . .
C1 C -0.1941(6) 0.4159(7) 0.2761(4) 0.052(2) Uani 1 1 d . . . . .
H1 H -0.2417 0.4598 0.2592 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3687(8) 0.8310(7) 0.5081(4) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.3549 0.9032 0.4969 0.085 Uiso 1 1 calc R U . . .
H2B H 0.4290 0.8519 0.5525 0.085 Uiso 1 1 calc R U . . .
H2C H 0.2839 0.7637 0.5144 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4273(7) 0.7912(6) 0.4473(4) 0.0449(17) Uani 1 1 d . . . . .
C4 C 0.4487(6) 0.8508(6) 0.3862(4) 0.0424(17) Uani 1 1 d . . . . .
H4 H 0.4289 0.9198 0.3835 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4980(6) 0.8127(5) 0.3286(4) 0.0367(15) Uani 1 1 d . . . . .
C6 C 0.5267(6) 0.7109(5) 0.3324(4) 0.0343(15) Uani 1 1 d . . . . .
C7 C 0.5657(6) 0.6587(5) 0.2688(4) 0.0367(16) Uani 1 1 d . . . . .
C8 C 0.6972(6) 0.7054(6) 0.2548(4) 0.0455(18) Uani 1 1 d . . . . .
H8 H 0.7630 0.7701 0.2870 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7330(7) 0.6594(7) 0.1952(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.8227 0.6926 0.1861 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5045(6) 0.5126(6) 0.1595(4) 0.0375(16) Uani 1 1 d . . . . .
C11 C 0.4064(7) 0.4149(6) 0.1071(4) 0.0416(17) Uani 1 1 d . . . . .
C12 C 0.4045(7) 0.2960(6) 0.0997(4) 0.0430(18) Uani 1 1 d . . . . .
C13 C 0.2233(9) 0.2297(8) 0.0021(5) 0.066(2) Uani 1 1 d . . . . .
C14 C 0.2290(8) 0.3476(8) 0.0101(4) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.1690 0.3651 -0.0201 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3195(8) 0.4410(7) 0.0609(4) 0.0467(18) Uani 1 1 d . . . . .
C16 C 0.3261(8) 0.5678(7) 0.0643(4) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.3074 0.5908 0.1119 0.089 Uiso 1 1 calc R U . . .
H16B H 0.2608 0.5696 0.0274 0.089 Uiso 1 1 calc R U . . .
H16C H 0.4146 0.6262 0.0559 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5011(7) 0.2665(6) 0.1446(4) 0.0496(19) Uani 1 1 d . . . . .
H17A H 0.4660 0.1772 0.1455 0.074 Uiso 1 1 calc R U . . .
H17B H 0.5155 0.3069 0.1937 0.074 Uiso 1 1 calc R U . . .
H17C H 0.5851 0.2961 0.1239 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4699(6) 0.5606(5) 0.2213(4) 0.0321(15) Uani 1 1 d . . . . .
C20 C 0.5110(7) 0.8758(6) 0.2607(4) 0.0490(19) Uani 1 1 d . . . . .
H20A H 0.5963 0.8911 0.2438 0.073 Uiso 1 1 calc R U . . .
H20B H 0.5053 0.9543 0.2709 0.073 Uiso 1 1 calc R U . . .
H20C H 0.4396 0.8229 0.2235 0.073 Uiso 1 1 calc R U . . .
C22 C -0.2597(6) 0.3095(7) 0.3063(5) 0.058(2) Uani 1 1 d . . . . .
H22 H -0.3520 0.2787 0.3090 0.070 Uiso 1 1 calc R U . . .
C23 C -0.0770(8) 0.0471(6) 0.2696(4) 0.059(2) Uani 1 1 d . . . . .
H23A H -0.1710 0.0244 0.2724 0.088 Uiso 1 1 calc R U . . .
H23B H -0.0645 -0.0271 0.2563 0.088 Uiso 1 1 calc R U . . .
H23C H -0.0459 0.1039 0.2332 0.088 Uiso 1 1 calc R U . . .
C25 C -0.0448(8) 0.4710(7) 0.1139(4) 0.062(2) Uani 1 1 d . . . . .
H25A H -0.0294 0.4049 0.1343 0.093 Uiso 1 1 calc R U . . .
H25B H -0.0059 0.4864 0.0686 0.093 Uiso 1 1 calc R U . . .
H25C H -0.1399 0.4466 0.1050 0.093 Uiso 1 1 calc R U . . .
C26 C 0.0168(6) 0.5840(6) 0.1649(4) 0.0350(15) Uani 1 1 d . . . . .
C27 C 0.0076(5) 0.5805(6) 0.2397(3) 0.0313(14) Uani 1 1 d . . . . .
C28 C 0.0609(6) 0.6904(6) 0.2860(4) 0.0357(15) Uani 1 1 d . . . . .
C29 C 0.1263(6) 0.8028(6) 0.2588(4) 0.0372(15) Uani 1 1 d . . . . .
H29 H 0.1635 0.8767 0.2908 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1379(6) 0.8086(6) 0.1858(4) 0.0392(16) Uani 1 1 d . . . . .
C32 C 0.0817(6) 0.6999(6) 0.1409(4) 0.0412(16) Uani 1 1 d . . . . .
H32 H 0.0871 0.7036 0.0908 0.049 Uiso 1 1 calc R U . . .
C33 C -0.0605(6) 0.4611(6) 0.2696(3) 0.0351(15) Uani 1 1 d . . . . .
C34 C 0.0081(5) 0.3948(5) 0.2942(3) 0.0278(13) Uani 1 1 d . . . . .
C35 C -0.0557(6) 0.2888(6) 0.3291(4) 0.0359(15) Uani 1 1 d . . . . .
C36 C -0.1897(6) 0.2478(6) 0.3329(4) 0.0445(18) Uani 1 1 d . . . . .
H36 H -0.2350 0.1749 0.3546 0.053 Uiso 1 1 calc R U . . .
C37 C 0.0156(5) 0.2265(5) 0.3672(3) 0.0309(14) Uani 1 1 d . . . . .
C38 C 0.0923(6) 0.2840(6) 0.4341(4) 0.0347(15) Uani 1 1 d . . . . .
C39 C 0.1104(8) 0.4099(6) 0.4641(4) 0.0523(19) Uani 1 1 d . . . . .
H39A H 0.1515 0.4278 0.5140 0.078 Uiso 1 1 calc R U . . .
H39B H 0.0243 0.4125 0.4624 0.078 Uiso 1 1 calc R U . . .
H39C H 0.1673 0.4715 0.4354 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1485(6) 0.2205(6) 0.4728(4) 0.0426(17) Uani 1 1 d . . . . .
H40 H 0.1999 0.2593 0.5175 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1329(6) 0.1035(6) 0.4490(4) 0.0421(18) Uani 1 1 d . . . . .
C42 C 0.1966(7) 0.0385(7) 0.4905(5) 0.059(2) Uani 1 1 d . . . . .
H42A H 0.2268 0.0801 0.5396 0.088 Uiso 1 1 calc R U . . .
H42B H 0.2723 0.0396 0.4674 0.088 Uiso 1 1 calc R U . . .
H42C H 0.1328 -0.0469 0.4920 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0582(6) 0.0509(6) 0.3840(4) 0.0426(17) Uani 1 1 d . . . . .
H43 H 0.0453 -0.0300 0.3670 0.051 Uiso 1 1 calc R U . . .
C44 C 0.0004(6) 0.1086(5) 0.3416(4) 0.0372(16) Uani 1 1 d . . . . .
C45 C 0.5100(7) 0.6513(6) 0.3953(4) 0.0408(17) Uani 1 1 d . . . . .
C46 C 0.4603(7) 0.6925(6) 0.4518(4) 0.0444(17) Uani 1 1 d . . . . .
H46 H 0.4486 0.6527 0.4943 0.053 Uiso 1 1 calc R U . . .
C48 C 0.3128(8) 0.2062(7) 0.0469(4) 0.055(2) Uani 1 1 d . . . . .
H48 H 0.3117 0.1267 0.0414 0.066 Uiso 1 1 calc R U . . .
C49 C 0.1254(11) 0.1304(8) -0.0545(5) 0.102(4) Uani 1 1 d . . . . .
H49A H 0.1286 0.1636 -0.1008 0.153 Uiso 1 1 calc R U . . .
H49B H 0.0362 0.1032 -0.0403 0.153 Uiso 1 1 calc R U . . .
H49C H 0.1483 0.0604 -0.0589 0.153 Uiso 1 1 calc R U . . .
C50 C 0.6370(7) 0.5637(7) 0.1483(5) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.6627 0.5323 0.1073 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2103(8) 0.9320(7) 0.1576(4) 0.060(2) Uani 1 1 d . . . . .
H51A H 0.3002 0.9736 0.1825 0.090 Uiso 1 1 calc R U . . .
H51B H 0.1633 0.9832 0.1662 0.090 Uiso 1 1 calc R U . . .
H51C H 0.2142 0.9186 0.1059 0.090 Uiso 1 1 calc R U . . .
C52 C 0.0520(8) 0.6900(7) 0.3651(4) 0.053(2) Uani 1 1 d . . . . .
H52A H 0.1175 0.7686 0.3904 0.079 Uiso 1 1 calc R U . . .
H52B H 0.0693 0.6225 0.3820 0.079 Uiso 1 1 calc R U . . .
H52C H -0.0366 0.6786 0.3748 0.079 Uiso 1 1 calc R U . . .
C54 C 0.5388(7) 0.5400(6) 0.4006(4) 0.0482(18) Uani 1 1 d . . . . .
H54A H 0.4622 0.4660 0.3782 0.072 Uiso 1 1 calc R U . . .
H54B H 0.5571 0.5315 0.4512 0.072 Uiso 1 1 calc R U . . .
H54C H 0.6158 0.5505 0.3757 0.072 Uiso 1 1 calc R U . . .
C100 C 0.5287(14) -0.0082(16) 0.0330(9) 0.115(8) Uiso 0.5 1 d G . P . .
H100 H 0.5953 0.0101 0.0720 0.138 Uiso 0.5 1 calc R U P . .
C101 C 0.4117(15) -0.1147(14) 0.0282(8) 0.113(9) Uiso 0.5 1 d G . P . .
H101 H 0.3983 -0.1692 0.0641 0.136 Uiso 0.5 1 calc R U P . .
C102 C 0.3144(11) -0.1416(11) -0.0289(9) 0.098(7) Uiso 0.5 1 d G . P . .
H102 H 0.2344 -0.2144 -0.0322 0.118 Uiso 0.5 1 calc R U P . .
C103 C 0.3341(13) -0.0619(14) -0.0814(7) 0.133(9) Uiso 0.5 1 d G . P . .
H103 H 0.2675 -0.0802 -0.1205 0.159 Uiso 0.5 1 calc R U P . .
C104 C 0.4511(15) 0.0447(13) -0.0767(8) 0.106(7) Uiso 0.5 1 d G . P . .
H104 H 0.4646 0.0991 -0.1126 0.127 Uiso 0.5 1 calc R U P . .
C105 C 0.5484(12) 0.0715(13) -0.0195(10) 0.078(6) Uiso 0.5 1 d G . P . .
H105 H 0.6284 0.1443 -0.0163 0.093 Uiso 0.5 1 calc R U P . .


#==============================================================================

# 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 2.2238(16) . ?
Au1 Cl1 2.3066(15) . ?
Au2 P1 2.1169(19) . ?
Au2 Cl2 2.275(5) . ?
Cl2 C102 2.24(4) 2 ?
P1 N1 1.777(5) . ?
P1 N2 1.781(5) . ?
P1 P2 2.599(2) . ?
P2 N1 1.648(5) . ?
P2 N2 1.660(5) . ?
N1 C34 1.434(7) . ?
N2 C18 1.425(7) . ?
C1 C22 1.372(9) . ?
C1 C33 1.385(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.505(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.381(10) . ?
C3 C46 1.392(9) . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 C20 1.518(9) . ?
C6 C45 1.410(9) . ?
C6 C7 1.489(9) . ?
C7 C8 1.396(8) . ?
C7 C18 1.411(9) . ?
C8 C9 1.375(10) . ?
C8 H8 0.9500 . ?
C9 C50 1.391(11) . ?
C9 H9 0.9500 . ?
C10 C50 1.392(8) . ?
C10 C18 1.411(9) . ?
C10 C11 1.466(10) . ?
C11 C15 1.407(9) . ?
C11 C12 1.422(9) . ?
C12 C48 1.405(10) . ?
C12 C17 1.499(9) . ?
C13 C14 1.391(11) . ?
C13 C48 1.397(11) . ?
C13 C49 1.518(12) . ?
C14 C15 1.396(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.494(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C36 1.382(9) . ?
C22 H22 0.9500 . ?
C23 C44 1.508(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.473(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C32 1.403(8) . ?
C26 C27 1.419(9) . ?
C27 C28 1.399(9) . ?
C27 C33 1.491(8) . ?
C28 C29 1.398(8) . ?
C28 C52 1.497(9) . ?
C29 C30 1.391(9) . ?
C29 H29 0.9500 . ?
C30 C32 1.375(9) . ?
C30 C51 1.521(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(8) . ?
C34 C35 1.412(8) . ?
C35 C36 1.383(8) . ?
C35 C37 1.488(8) . ?
C36 H36 0.9500 . ?
C37 C44 1.401(8) . ?
C37 C38 1.419(9) . ?
C38 C40 1.390(8) . ?
C38 C39 1.503(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.382(9) . ?
C40 H40 0.9500 . ?
C41 C43 1.374(10) . ?
C41 C42 1.486(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.386(9) . ?
C43 H43 0.9500 . ?
C45 C46 1.390(9) . ?
C45 C54 1.514(8) . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 Cl2 2.242(14) 2 ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 H105 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 175.36(7) . . ?
P1 Au2 Cl2 175.58(17) . . ?
C102 Cl2 Au2 135(2) 2 . ?
N1 P1 N2 78.0(2) . . ?
N1 P1 Au2 105.39(17) . . ?
N2 P1 Au2 127.95(18) . . ?
N1 P1 Au1 112.60(17) . . ?
N2 P1 Au1 105.84(17) . . ?
Au2 P1 Au1 119.01(7) . . ?
N1 P1 P2 38.83(15) . . ?
N2 P1 P2 39.22(15) . . ?
Au2 P1 P2 122.76(8) . . ?
Au1 P1 P2 116.79(9) . . ?
N1 P2 N2 85.2(2) . . ?
N1 P2 P1 42.55(16) . . ?
N2 P2 P1 42.73(17) . . ?
C34 N1 P2 127.4(4) . . ?
C34 N1 P1 128.9(4) . . ?
P2 N1 P1 98.6(2) . . ?
C18 N2 P2 129.7(4) . . ?
C18 N2 P1 131.1(4) . . ?
P2 N2 P1 98.1(2) . . ?
C22 C1 C33 121.8(6) . . ?
C22 C1 H1 119.1 . . ?
C33 C1 H1 119.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C46 118.8(7) . . ?
C4 C3 C2 121.0(6) . . ?
C46 C3 C2 120.3(7) . . ?
C3 C4 C5 121.8(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 C20 119.7(6) . . ?
C6 C5 C20 121.0(6) . . ?
C5 C6 C45 120.0(6) . . ?
C5 C6 C7 120.8(6) . . ?
C45 C6 C7 119.1(5) . . ?
C8 C7 C18 118.5(6) . . ?
C8 C7 C6 121.1(6) . . ?
C18 C7 C6 120.3(5) . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C50 119.5(6) . . ?
C8 C9 H9 120.2 . . ?
C50 C9 H9 120.2 . . ?
C50 C10 C18 117.5(7) . . ?
C50 C10 C11 119.9(6) . . ?
C18 C10 C11 122.5(5) . . ?
C15 C11 C12 119.8(7) . . ?
C15 C11 C10 119.9(6) . . ?
C12 C11 C10 120.1(6) . . ?
C48 C12 C11 118.6(7) . . ?
C48 C12 C17 119.7(6) . . ?
C11 C12 C17 121.6(7) . . ?
C14 C13 C48 117.7(8) . . ?
C14 C13 C49 121.5(8) . . ?
C48 C13 C49 120.8(8) . . ?
C13 C14 C15 122.6(8) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C11 119.1(7) . . ?
C14 C15 C16 120.2(7) . . ?
C11 C15 C16 120.7(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 C10 121.1(5) . . ?
C7 C18 N2 118.6(5) . . ?
C10 C18 N2 120.2(6) . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C22 C36 119.1(6) . . ?
C1 C22 H22 120.5 . . ?
C36 C22 H22 120.5 . . ?
C44 C23 H23A 109.5 . . ?
C44 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C44 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C26 C27 117.3(6) . . ?
C32 C26 C25 121.2(6) . . ?
C27 C26 C25 121.4(6) . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 C33 119.5(6) . . ?
C26 C27 C33 120.8(6) . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 C52 118.9(6) . . ?
C27 C28 C52 121.1(6) . . ?
C30 C29 C28 121.3(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C32 C30 C29 117.8(6) . . ?
C32 C30 C51 121.9(7) . . ?
C29 C30 C51 120.3(7) . . ?
C30 C32 C26 123.7(6) . . ?
C30 C32 H32 118.1 . . ?
C26 C32 H32 118.1 . . ?
C1 C33 C34 118.4(5) . . ?
C1 C33 C27 119.7(5) . . ?
C34 C33 C27 121.8(5) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 N1 120.4(5) . . ?
C35 C34 N1 118.8(5) . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 C37 118.8(5) . . ?
C34 C35 C37 123.4(5) . . ?
C22 C36 C35 122.1(6) . . ?
C22 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C44 C37 C38 119.3(6) . . ?
C44 C37 C35 121.7(6) . . ?
C38 C37 C35 118.8(5) . . ?
C40 C38 C37 118.7(6) . . ?
C40 C38 C39 120.1(6) . . ?
C37 C38 C39 121.2(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C38 122.9(7) . . ?
C41 C40 H40 118.5 . . ?
C38 C40 H40 118.5 . . ?
C43 C41 C40 116.7(6) . . ?
C43 C41 C42 121.4(7) . . ?
C40 C41 C42 121.9(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 C44 124.0(6) . . ?
C41 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
C43 C44 C37 118.4(7) . . ?
C43 C44 C23 121.3(6) . . ?
C37 C44 C23 120.3(6) . . ?
C46 C45 C6 118.9(6) . . ?
C46 C45 C54 119.9(6) . . ?
C6 C45 C54 121.1(6) . . ?
C45 C46 C3 121.3(7) . . ?
C45 C46 H46 119.4 . . ?
C3 C46 H46 119.4 . . ?
C13 C48 C12 122.2(7) . . ?
C13 C48 H48 118.9 . . ?
C12 C48 H48 118.9 . . ?
C13 C49 H49A 109.5 . . ?
C13 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C13 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C9 C50 C10 122.0(7) . . ?
C9 C50 H50 119.0 . . ?
C10 C50 H50 119.0 . . ?
C30 C51 H51A 109.5 . . ?
C30 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C30 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C52 H52A 109.5 . . ?
C28 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C28 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 H100 120.0 . . ?
C105 C100 H100 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 Cl2 138.7(8) . 2 ?
C103 C102 Cl2 84.3(8) . 2 ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
Cl2 C102 H102 49.3 2 . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H105 120.0 . . ?
C100 C105 H105 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
N2 P2 N1 C34 -159.1(5) . . . . ?
P1 P2 N1 C34 -156.1(6) . . . . ?
N2 P2 N1 P1 -3.0(3) . . . . ?
N2 P1 N1 C34 158.4(5) . . . . ?
Au2 P1 N1 C34 32.0(5) . . . . ?
Au1 P1 N1 C34 -99.2(5) . . . . ?
P2 P1 N1 C34 155.6(6) . . . . ?
N2 P1 N1 P2 2.8(2) . . . . ?
Au2 P1 N1 P2 -123.59(19) . . . . ?
Au1 P1 N1 P2 105.2(2) . . . . ?
N1 P2 N2 C18 -165.8(5) . . . . ?
P1 P2 N2 C18 -168.7(7) . . . . ?
N1 P2 N2 P1 3.0(3) . . . . ?
N1 P1 N2 C18 165.7(6) . . . . ?
Au2 P1 N2 C18 -94.0(5) . . . . ?
Au1 P1 N2 C18 55.3(6) . . . . ?
P2 P1 N2 C18 168.5(7) . . . . ?
N1 P1 N2 P2 -2.8(2) . . . . ?
Au2 P1 N2 P2 97.5(3) . . . . ?
Au1 P1 N2 P2 -113.2(2) . . . . ?
C46 C3 C4 C5 2.0(10) . . . . ?
C2 C3 C4 C5 -177.6(6) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C3 C4 C5 C20 175.9(6) . . . . ?
C4 C5 C6 C45 -2.4(9) . . . . ?
C20 C5 C6 C45 -178.0(6) . . . . ?
C4 C5 C6 C7 173.2(6) . . . . ?
C20 C5 C6 C7 -2.4(9) . . . . ?
C5 C6 C7 C8 86.4(8) . . . . ?
C45 C6 C7 C8 -97.8(7) . . . . ?
C5 C6 C7 C18 -93.6(7) . . . . ?
C45 C6 C7 C18 82.2(8) . . . . ?
C18 C7 C8 C9 1.6(9) . . . . ?
C6 C7 C8 C9 -178.4(6) . . . . ?
C7 C8 C9 C50 -0.7(10) . . . . ?
C50 C10 C11 C15 -106.2(7) . . . . ?
C18 C10 C11 C15 72.2(8) . . . . ?
C50 C10 C11 C12 69.7(8) . . . . ?
C18 C10 C11 C12 -112.0(7) . . . . ?
C15 C11 C12 C48 -1.4(9) . . . . ?
C10 C11 C12 C48 -177.3(6) . . . . ?
C15 C11 C12 C17 176.0(6) . . . . ?
C10 C11 C12 C17 0.1(9) . . . . ?
C48 C13 C14 C15 -0.3(12) . . . . ?
C49 C13 C14 C15 -178.9(8) . . . . ?
C13 C14 C15 C11 -1.7(11) . . . . ?
C13 C14 C15 C16 176.5(7) . . . . ?
C12 C11 C15 C14 2.5(10) . . . . ?
C10 C11 C15 C14 178.4(6) . . . . ?
C12 C11 C15 C16 -175.7(6) . . . . ?
C10 C11 C15 C16 0.2(10) . . . . ?
C8 C7 C18 C10 -2.1(9) . . . . ?
C6 C7 C18 C10 177.9(5) . . . . ?
C8 C7 C18 N2 178.1(5) . . . . ?
C6 C7 C18 N2 -1.9(8) . . . . ?
C50 C10 C18 C7 1.6(9) . . . . ?
C11 C10 C18 C7 -176.8(5) . . . . ?
C50 C10 C18 N2 -178.5(5) . . . . ?
C11 C10 C18 N2 3.1(9) . . . . ?
P2 N2 C18 C7 22.5(8) . . . . ?
P1 N2 C18 C7 -142.6(5) . . . . ?
P2 N2 C18 C10 -157.4(5) . . . . ?
P1 N2 C18 C10 37.5(8) . . . . ?
C33 C1 C22 C36 2.0(13) . . . . ?
C32 C26 C27 C28 0.8(8) . . . . ?
C25 C26 C27 C28 -176.4(6) . . . . ?
C32 C26 C27 C33 179.6(5) . . . . ?
C25 C26 C27 C33 2.4(9) . . . . ?
C26 C27 C28 C29 -1.8(8) . . . . ?
C33 C27 C28 C29 179.3(5) . . . . ?
C26 C27 C28 C52 179.5(6) . . . . ?
C33 C27 C28 C52 0.7(8) . . . . ?
C27 C28 C29 C30 1.1(9) . . . . ?
C52 C28 C29 C30 179.8(6) . . . . ?
C28 C29 C30 C32 0.7(9) . . . . ?
C28 C29 C30 C51 -179.6(6) . . . . ?
C29 C30 C32 C26 -1.8(9) . . . . ?
C51 C30 C32 C26 178.4(6) . . . . ?
C27 C26 C32 C30 1.1(9) . . . . ?
C25 C26 C32 C30 178.3(6) . . . . ?
C22 C1 C33 C34 0.6(12) . . . . ?
C22 C1 C33 C27 -176.9(7) . . . . ?
C28 C27 C33 C1 88.2(8) . . . . ?
C26 C27 C33 C1 -90.6(8) . . . . ?
C28 C27 C33 C34 -89.2(8) . . . . ?
C26 C27 C33 C34 92.0(8) . . . . ?
C1 C33 C34 C35 -4.1(10) . . . . ?
C27 C33 C34 C35 173.3(6) . . . . ?
C1 C33 C34 N1 174.2(6) . . . . ?
C27 C33 C34 N1 -8.4(10) . . . . ?
P2 N1 C34 C33 38.3(8) . . . . ?
P1 N1 C34 C33 -110.8(6) . . . . ?
P2 N1 C34 C35 -143.4(5) . . . . ?
P1 N1 C34 C35 67.5(7) . . . . ?
C33 C34 C35 C36 5.0(10) . . . . ?
N1 C34 C35 C36 -173.3(6) . . . . ?
C33 C34 C35 C37 -169.5(6) . . . . ?
N1 C34 C35 C37 12.2(10) . . . . ?
C1 C22 C36 C35 -1.0(13) . . . . ?
C34 C35 C36 C22 -2.4(11) . . . . ?
C37 C35 C36 C22 172.3(7) . . . . ?
C36 C35 C37 C44 73.2(9) . . . . ?
C34 C35 C37 C44 -112.4(7) . . . . ?
C36 C35 C37 C38 -101.4(7) . . . . ?
C34 C35 C37 C38 72.9(8) . . . . ?
C44 C37 C38 C40 -0.9(8) . . . . ?
C35 C37 C38 C40 173.9(5) . . . . ?
C44 C37 C38 C39 -179.4(6) . . . . ?
C35 C37 C38 C39 -4.6(8) . . . . ?
C37 C38 C40 C41 -0.1(9) . . . . ?
C39 C38 C40 C41 178.4(6) . . . . ?
C38 C40 C41 C43 0.2(9) . . . . ?
C38 C40 C41 C42 178.5(6) . . . . ?
C40 C41 C43 C44 0.8(9) . . . . ?
C42 C41 C43 C44 -177.6(6) . . . . ?
C41 C43 C44 C37 -1.8(9) . . . . ?
C41 C43 C44 C23 178.1(6) . . . . ?
C38 C37 C44 C43 1.8(9) . . . . ?
C35 C37 C44 C43 -172.9(5) . . . . ?
C38 C37 C44 C23 -178.1(6) . . . . ?
C35 C37 C44 C23 7.3(9) . . . . ?
C5 C6 C45 C46 2.4(10) . . . . ?
C7 C6 C45 C46 -173.3(6) . . . . ?
C5 C6 C45 C54 179.3(6) . . . . ?
C7 C6 C45 C54 3.6(9) . . . . ?
C6 C45 C46 C3 -0.2(10) . . . . ?
C54 C45 C46 C3 -177.1(6) . . . . ?
C4 C3 C46 C45 -2.0(11) . . . . ?
C2 C3 C46 C45 177.6(7) . . . . ?
C14 C13 C48 C12 1.4(12) . . . . ?
C49 C13 C48 C12 -180.0(8) . . . . ?
C11 C12 C48 C13 -0.5(10) . . . . ?
C17 C12 C48 C13 -178.0(7) . . . . ?
C8 C9 C50 C10 0.2(10) . . . . ?
C18 C10 C50 C9 -0.7(9) . . . . ?
C11 C10 C50 C9 177.8(6) . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C100 C101 C102 Cl2 -118.9(11) . . . 2 ?
C101 C102 C103 C104 0.0 . . . . ?
Cl2 C102 C103 C104 144.5(8) 2 . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?

_refine_diff_density_max         1.135
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.131

_shelxl_version_number           2013-4

