# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_MSB530_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1501300'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H34 N4 P2, C H2 Cl2'
_chemical_formula_sum            'C46 H36 Cl2 N4 P2'
_chemical_formula_weight         777.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.473(2)
_cell_length_b                   9.3703(13)
_cell_length_c                   26.875(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.928(2)
_cell_angle_gamma                90
_cell_volume                     3826.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.4458
_cell_measurement_theta_max      28.2739
_cell_measurement_temperature    100(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   0.599
_exptl_transmission_factor_max   0.942
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;

The diffraction data were obtained from 3 sets of 400 frames,
each of width 0.5° in ω, colllected at φ = 0.00,
90.00 and 180.00° and 2 sets of 800 frames, each of
width 0.45° in φ, collected at ω = --30.00 and 210.00°.
The scan time was 20 sec/frame.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3660

_diffrn_reflns_number            111868
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        28.300
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9473
_reflns_number_gt                7303
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'

_refine_special_details          
;
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 > 2sigma(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. H-atoms attached to carbon 
were placed in calculated positions (C---H = 0.95 - 0.99 Å). 
All were included as riding contributions with isotropic displacement 
parameters 1.2 times those of the attached atoms. The crystal appeared to 
have a minor twin component but trial refinements with the full 2-component 
reflection file did not give results as satisfactory as those with the 
single-component reflection file so the latter was used.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+7.6525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9473
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.19989(5) 0.43172(8) 0.32720(3) 0.01343(17) Uani 1 1 d . . . . .
P2 P 0.03467(4) 0.50937(7) 0.35628(2) 0.01032(16) Uani 1 1 d . . . . .
N1 N 0.38111(17) -0.1182(3) 0.62304(10) 0.0194(5) Uani 1 1 d . . . . .
N2 N 0.36561(15) 0.2253(3) 0.68109(8) 0.0137(5) Uani 1 1 d . . . . .
N3 N 0.28136(18) 0.5707(3) 0.70354(10) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.14155(15) 0.4521(2) 0.37574(8) 0.0106(4) Uani 1 1 d . . . . .
C1 C 0.39872(18) -0.0151(3) 0.65830(11) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.4526(2) -0.0380(3) 0.70555(11) 0.0198(6) Uani 1 1 d . . . . .
H2 H 0.4631 0.0365 0.7299 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4903(2) -0.1714(4) 0.71628(11) 0.0235(7) Uani 1 1 d . . . . .
H3 H 0.5271 -0.1896 0.7482 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4738(2) -0.2775(3) 0.68005(12) 0.0221(6) Uani 1 1 d . . . . .
H4 H 0.4997 -0.3693 0.6861 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4183(2) -0.2456(3) 0.63471(12) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.4058 -0.3194 0.6102 0.027 Uiso 1 1 calc R U . . .
C6 C 0.35899(17) 0.1278(3) 0.64406(10) 0.0138(5) Uani 1 1 d . . . . .
C7 C 0.31918(18) 0.1567(3) 0.59375(10) 0.0141(5) Uani 1 1 d . . . . .
H7 H 0.3164 0.0851 0.5685 0.017 Uiso 1 1 calc R U . . .
C8 C 0.28361(17) 0.2919(3) 0.58114(10) 0.0126(5) Uani 1 1 d . . . . .
C9 C 0.28659(17) 0.3907(3) 0.62062(10) 0.0128(5) Uani 1 1 d . . . . .
H9 H 0.2599 0.4818 0.6142 0.015 Uiso 1 1 calc R U . . .
C10 C 0.32919(17) 0.3537(3) 0.66942(10) 0.0127(5) Uani 1 1 d . . . . .
C11 C 0.33615(18) 0.4587(3) 0.71171(10) 0.0146(5) Uani 1 1 d . . . . .
C12 C 0.39632(19) 0.4396(3) 0.75659(10) 0.0179(6) Uani 1 1 d . . . . .
H12 H 0.4346 0.3594 0.7610 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3994(2) 0.5403(4) 0.79508(11) 0.0201(6) Uani 1 1 d . . . . .
H13 H 0.4397 0.5298 0.8262 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3430(2) 0.6553(4) 0.78721(12) 0.0279(7) Uani 1 1 d . . . . .
H14 H 0.3432 0.7252 0.8128 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2859(2) 0.6663(4) 0.74088(13) 0.0351(9) Uani 1 1 d . . . . .
H15 H 0.2477 0.7465 0.7354 0.042 Uiso 1 1 calc R U . . .
C16 C 0.24652(17) 0.3316(3) 0.52796(9) 0.0113(5) Uani 1 1 d . . . . .
C17 C 0.25014(18) 0.4729(3) 0.51219(10) 0.0134(5) Uani 1 1 d . . . . .
H17 H 0.2758 0.5432 0.5359 0.016 Uiso 1 1 calc R U . . .
C18 C 0.21686(17) 0.5129(3) 0.46239(10) 0.0124(5) Uani 1 1 d . . . . .
H18 H 0.2211 0.6094 0.4523 0.015 Uiso 1 1 calc R U . . .
C19 C 0.17729(17) 0.4119(3) 0.42727(9) 0.0101(5) Uani 1 1 d . . . . .
C20 C 0.17298(17) 0.2706(3) 0.44263(10) 0.0119(5) Uani 1 1 d . . . . .
H20 H 0.1459 0.2011 0.4190 0.014 Uiso 1 1 calc R U . . .
C21 C 0.20790(18) 0.2301(3) 0.49212(10) 0.0131(5) Uani 1 1 d . . . . .
H21 H 0.2056 0.1329 0.5018 0.016 Uiso 1 1 calc R U . . .
C22 C 0.31167(19) 0.4874(3) 0.35553(12) 0.0197(6) Uani 1 1 d . . . . .
C23 C 0.3634(2) 0.4279(4) 0.39890(12) 0.0269(7) Uani 1 1 d . . . . .
H23 H 0.3426 0.3481 0.4150 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4456(2) 0.4865(5) 0.41831(16) 0.0392(10) Uani 1 1 d . . . . .
H24 H 0.4801 0.4487 0.4484 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4776(2) 0.6012(5) 0.3935(2) 0.0483(12) Uani 1 1 d . . . . .
H25 H 0.5334 0.6414 0.4072 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4284(3) 0.6560(4) 0.3493(2) 0.0464(11) Uani 1 1 d . . . . .
H26 H 0.4512 0.7308 0.3317 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3454(2) 0.6006(4) 0.33084(16) 0.0305(8) Uani 1 1 d . . . . .
H27 H 0.3108 0.6398 0.3010 0.037 Uiso 1 1 calc R U . . .
C28 C 0.21154(18) 0.2381(3) 0.32110(10) 0.0148(5) Uani 1 1 d . . . . .
C29 C 0.2907(2) 0.1698(3) 0.31831(11) 0.0204(6) Uani 1 1 d . . . . .
H29 H 0.3441 0.2225 0.3248 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2926(2) 0.0248(4) 0.30610(13) 0.0247(7) Uani 1 1 d . . . . .
H30 H 0.3470 -0.0203 0.3047 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2152(2) -0.0529(3) 0.29606(12) 0.0228(6) Uani 1 1 d . . . . .
H31 H 0.2164 -0.1511 0.2874 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1356(2) 0.0133(3) 0.29867(12) 0.0222(6) Uani 1 1 d . . . . .
H32 H 0.0824 -0.0401 0.2922 0.027 Uiso 1 1 calc R U . . .
C33 C 0.1337(2) 0.1566(3) 0.31071(11) 0.0197(6) Uani 1 1 d . . . . .
H33 H 0.0790 0.2009 0.3120 0.024 Uiso 1 1 calc R U . . .
C34 C 0.03168(18) 0.6778(3) 0.39090(9) 0.0116(5) Uani 1 1 d . . . . .
C35 C 0.10212(18) 0.7726(3) 0.39428(10) 0.0143(5) Uani 1 1 d . . . . .
H35 H 0.1529 0.7448 0.3816 0.017 Uiso 1 1 calc R U . . .
C36 C 0.0994(2) 0.9072(3) 0.41592(11) 0.0179(6) Uani 1 1 d . . . . .
H36 H 0.1489 0.9687 0.4192 0.021 Uiso 1 1 calc R U . . .
C37 C 0.0243(2) 0.9513(3) 0.43258(11) 0.0175(6) Uani 1 1 d . . . . .
H37 H 0.0221 1.0435 0.4470 0.021 Uiso 1 1 calc R U . . .
C38 C -0.0475(2) 0.8608(3) 0.42811(11) 0.0170(6) Uani 1 1 d . . . . .
H38 H -0.0994 0.8918 0.4389 0.020 Uiso 1 1 calc R U . . .
C39 C -0.04403(18) 0.7237(3) 0.40773(10) 0.0138(5) Uani 1 1 d . . . . .
H39 H -0.0932 0.6617 0.4053 0.017 Uiso 1 1 calc R U . . .
C40 C -0.03191(17) 0.3937(3) 0.38922(10) 0.0117(5) Uani 1 1 d . . . . .
C41 C -0.02549(18) 0.3873(3) 0.44195(10) 0.0134(5) Uani 1 1 d . . . . .
H41 H 0.0182 0.4416 0.4635 0.016 Uiso 1 1 calc R U . . .
C42 C -0.08250(18) 0.3022(3) 0.46273(10) 0.0146(5) Uani 1 1 d . . . . .
H42 H -0.0778 0.2986 0.4985 0.018 Uiso 1 1 calc R U . . .
C43 C -0.14694(19) 0.2215(3) 0.43163(12) 0.0179(6) Uani 1 1 d . . . . .
H43 H -0.1861 0.1637 0.4461 0.021 Uiso 1 1 calc R U . . .
C44 C -0.15352(19) 0.2259(3) 0.37989(11) 0.0182(6) Uani 1 1 d . . . . .
H44 H -0.1971 0.1707 0.3586 0.022 Uiso 1 1 calc R U . . .
C45 C -0.09611(18) 0.3114(3) 0.35859(10) 0.0146(5) Uani 1 1 d . . . . .
H45 H -0.1008 0.3136 0.3228 0.018 Uiso 1 1 calc R U . . .
Cl1 Cl 0.65765(7) 0.13272(12) 0.50620(4) 0.0446(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54912(7) 0.00637(16) 0.57293(4) 0.0551(3) Uani 1 1 d . . . . .
C46 C 0.6491(3) 0.0889(7) 0.56875(19) 0.0605(15) Uani 1 1 d . . . . .
H46A H 0.6981 0.0242 0.5831 0.073 Uiso 1 1 calc R U . . .
H46B H 0.6553 0.1770 0.5894 0.073 Uiso 1 1 calc R U . . .


_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 N4 1.732(2) . ?
P1 C22 1.829(3) . ?
P1 C28 1.834(3) . ?
P2 N4 1.723(2) . ?
P2 C40 1.834(3) . ?
P2 C34 1.837(3) . ?
N1 C5 1.337(4) . ?
N1 C1 1.345(4) . ?
N2 C10 1.340(4) . ?
N2 C6 1.341(4) . ?
N3 C15 1.337(4) . ?
N3 C11 1.341(4) . ?
N4 C19 1.441(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.492(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.402(4) . ?
C7 C8 1.397(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(4) . ?
C8 C16 1.483(3) . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.491(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 C21 1.404(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.399(5) . ?
C22 C27 1.403(5) . ?
C23 C24 1.393(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.397(4) . ?
C28 C33 1.408(4) . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 C39 1.401(4) . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.396(4) . ?
C40 C41 1.403(4) . ?
C41 C42 1.383(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
Cl1 C46 1.760(5) . ?
Cl2 C46 1.752(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
N4 P1 C22 103.99(12) . . ?
N4 P1 C28 104.51(12) . . ?
C22 P1 C28 102.62(13) . . ?
N4 P2 C40 105.31(11) . . ?
N4 P2 C34 103.22(11) . . ?
C40 P2 C34 101.10(12) . . ?
C5 N1 C1 117.1(3) . . ?
C10 N2 C6 117.9(2) . . ?
C15 N3 C11 117.4(3) . . ?
C19 N4 P2 123.01(18) . . ?
C19 N4 P1 122.37(18) . . ?
P2 N4 P1 114.39(12) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 C6 116.4(2) . . ?
C2 C1 C6 121.1(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 124.6(3) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 C7 122.8(3) . . ?
N2 C6 C1 116.8(2) . . ?
C7 C6 C1 120.4(3) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 117.4(2) . . ?
C7 C8 C16 121.6(2) . . ?
C9 C8 C16 120.9(2) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 C11 116.6(2) . . ?
C9 C10 C11 120.4(2) . . ?
N3 C11 C12 122.8(3) . . ?
N3 C11 C10 116.1(2) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N3 C15 C14 123.9(3) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C17 C16 C21 118.1(2) . . ?
C17 C16 C8 120.1(2) . . ?
C21 C16 C8 121.8(2) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 N4 120.2(2) . . ?
C18 C19 N4 120.9(2) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C27 119.4(3) . . ?
C23 C22 P1 125.4(2) . . ?
C27 C22 P1 115.2(3) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C29 C28 C33 117.8(3) . . ?
C29 C28 P1 124.1(2) . . ?
C33 C28 P1 117.3(2) . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C35 C34 C39 118.3(2) . . ?
C35 C34 P2 119.0(2) . . ?
C39 C34 P2 122.0(2) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C45 C40 C41 118.6(3) . . ?
C45 C40 P2 116.3(2) . . ?
C41 C40 P2 125.1(2) . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.8(3) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
Cl2 C46 Cl1 113.1(3) . . ?
Cl2 C46 H46A 109.0 . . ?
Cl1 C46 H46A 109.0 . . ?
Cl2 C46 H46B 109.0 . . ?
Cl1 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?

_refine_diff_density_max         1.016
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_msb580_0m
_database_code_depnum_ccdc_archive 'CCDC 1501301'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H54 N4 P3 Ru, Cl, 5(C H Cl3)'
_chemical_formula_sum            'C73 H59 Cl16 N4 P3 Ru'
_chemical_formula_weight         1753.42

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.247(3)
_cell_length_b                   13.871(4)
_cell_length_c                   27.160(8)
_cell_angle_alpha                96.116(4)
_cell_angle_beta                 101.187(4)
_cell_angle_gamma                92.193(4)
_cell_volume                     3759(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2119
_cell_measurement_theta_min      2.2555
_cell_measurement_theta_max      26.3333
_cell_measurement_temperature    100(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   0.339
_exptl_transmission_factor_max   0.970
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;

The diffraction data were collected in three sets of 363 frames 
(0.5° width in ω) at φ = 0, 120 and 240°. A scan time of 
30 sec/frame was used.  Analysis of 2105 reflections having 
I/σ(I) > 15 and chosen from the full data set with CELL_NOW 
(Sheldrick, 2008) showed the crystal to belong to the triclinic 
system and to consist of three domains. The raw data were 
processed using the multi-component version of SAINT 
under control of the 3-component orientation file generated by 
CELL_NOW.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3660

_diffrn_reflns_number            68342
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             14677
_reflns_number_gt                11255
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'

_refine_special_details          
;
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 > 2sigma(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. H-atoms attached to carbon 
were placed in calculated positions (C---H = 0.95 - 1.00 Å). 
All were included as riding contributions with isotropic displacement 
parameters 1.2 times those of the attached atoms. Trial refinements with 
the single-component reflection file extracted from the full data set with 
TWINABS and with the full, 3-component reflection file showed the 
results with the former to be more satisfactory.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+20.1191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14677
_refine_ls_number_parameters     874
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2059
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ru1 Ru -0.03434(4) 0.35855(4) 0.28585(2) 0.00985(13) Uani 1 1 d . . . . .
P1 P 0.14726(14) 0.44633(11) 0.27273(5) 0.0098(3) Uani 1 1 d . U . . .
P2 P -0.09998(14) 0.47371(11) 0.23528(5) 0.0111(3) Uani 1 1 d . U . . .
P3 P -0.03734(14) 0.43467(11) 0.36752(5) 0.0100(3) Uani 1 1 d . U . . .
N1 N 0.0569(5) 0.5242(4) 0.23484(17) 0.0120(10) Uani 1 1 d . . . . .
N2 N 0.5170(5) 1.0041(4) 0.14020(19) 0.0179(11) Uani 1 1 d . . . . .
N3 N 0.2364(5) 0.9316(4) 0.03882(18) 0.0149(10) Uani 1 1 d . . . . .
N4 N -0.0796(5) 0.8221(4) -0.03079(19) 0.0192(11) Uani 1 1 d . . . . .
C1 C -0.1859(6) 0.2360(5) 0.2832(2) 0.0172(13) Uani 1 1 d . U . . .
H1 H -0.2681 0.2456 0.2937 0.021 Uiso 1 1 calc R U . . .
C2 C -0.0651(6) 0.2135(5) 0.3142(2) 0.0172(13) Uani 1 1 d . U . . .
H2 H -0.0522 0.2049 0.3490 0.021 Uiso 1 1 calc R U . . .
C3 C 0.0329(6) 0.2061(5) 0.2838(2) 0.0178(13) Uani 1 1 d . U . . .
H3 H 0.1229 0.1911 0.2946 0.021 Uiso 1 1 calc R U . . .
C4 C -0.0270(6) 0.2251(5) 0.2343(2) 0.0186(13) Uani 1 1 d . U . . .
H4 H 0.0163 0.2263 0.2064 0.022 Uiso 1 1 calc R U . . .
C5 C -0.1622(6) 0.2417(4) 0.2339(2) 0.0175(13) Uani 1 1 d . U . . .
H5 H -0.2264 0.2545 0.2054 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2672(6) 0.5261(4) 0.3198(2) 0.0117(11) Uani 1 1 d . U . . .
C7 C 0.2573(6) 0.6244(5) 0.3273(2) 0.0151(12) Uani 1 1 d . U . . .
H7 H 0.1868 0.6533 0.3070 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3487(6) 0.6829(5) 0.3642(2) 0.0178(13) Uani 1 1 d . U . . .
H8 H 0.3389 0.7509 0.3692 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4539(6) 0.6421(5) 0.3936(2) 0.0201(14) Uani 1 1 d . U . . .
H9 H 0.5178 0.6819 0.4181 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4644(6) 0.5424(5) 0.3865(2) 0.0182(13) Uani 1 1 d . U . . .
H10 H 0.5354 0.5137 0.4068 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3733(6) 0.4847(5) 0.3506(2) 0.0132(12) Uani 1 1 d . U . . .
H11 H 0.3815 0.4165 0.3464 0.016 Uiso 1 1 calc R U . . .
C12 C 0.2561(6) 0.3797(4) 0.2372(2) 0.0138(12) Uani 1 1 d . U . . .
C13 C 0.3201(6) 0.3027(4) 0.2586(2) 0.0166(12) Uani 1 1 d . U . . .
H13 H 0.3042 0.2861 0.2901 0.020 Uiso 1 1 calc R U . . .
C14 C 0.4076(6) 0.2499(5) 0.2343(3) 0.0229(14) Uani 1 1 d . U . . .
H14 H 0.4505 0.1975 0.2491 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4316(7) 0.2740(5) 0.1885(3) 0.0262(15) Uani 1 1 d . U . . .
H15 H 0.4931 0.2395 0.1724 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3662(6) 0.3480(5) 0.1664(2) 0.0180(13) Uani 1 1 d . U . . .
H16 H 0.3817 0.3636 0.1347 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2775(6) 0.4004(4) 0.1899(2) 0.0143(12) Uani 1 1 d . U . . .
H17 H 0.2314 0.4503 0.1738 0.017 Uiso 1 1 calc R U . . .
C18 C -0.2123(6) 0.5659(5) 0.2491(2) 0.0130(12) Uani 1 1 d . U . . .
C19 C -0.3308(6) 0.5294(5) 0.2604(2) 0.0173(13) Uani 1 1 d . U . . .
H19 H -0.3466 0.4613 0.2598 0.021 Uiso 1 1 calc R U . . .
C20 C -0.4247(6) 0.5915(5) 0.2725(2) 0.0222(14) Uani 1 1 d . U . . .
H20 H -0.5052 0.5660 0.2799 0.027 Uiso 1 1 calc R U . . .
C21 C -0.4024(7) 0.6899(6) 0.2738(3) 0.0263(15) Uani 1 1 d . U . . .
H21 H -0.4678 0.7323 0.2820 0.032 Uiso 1 1 calc R U . . .
C22 C -0.2854(7) 0.7280(5) 0.2634(2) 0.0240(14) Uani 1 1 d . U . . .
H22 H -0.2700 0.7963 0.2647 0.029 Uiso 1 1 calc R U . . .
C23 C -0.1903(6) 0.6656(5) 0.2510(2) 0.0172(13) Uani 1 1 d . U . . .
H23 H -0.1099 0.6915 0.2438 0.021 Uiso 1 1 calc R U . . .
C24 C -0.1681(6) 0.4276(4) 0.1687(2) 0.0116(11) Uani 1 1 d . U . . .
C25 C -0.2992(6) 0.4407(5) 0.1449(2) 0.0167(13) Uani 1 1 d . U . . .
H25 H -0.3565 0.4763 0.1626 0.020 Uiso 1 1 calc R U . . .
C26 C -0.3453(6) 0.4005(5) 0.0943(2) 0.0211(14) Uani 1 1 d . U . . .
H26 H -0.4342 0.4090 0.0780 0.025 Uiso 1 1 calc R U . . .
C27 C -0.2625(7) 0.3488(5) 0.0681(2) 0.0215(14) Uani 1 1 d . U . . .
H27 H -0.2949 0.3214 0.0342 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1330(7) 0.3369(5) 0.0913(2) 0.0200(13) Uani 1 1 d . U . . .
H28 H -0.0755 0.3022 0.0733 0.024 Uiso 1 1 calc R U . . .
C29 C -0.0865(6) 0.3766(5) 0.1419(2) 0.0202(14) Uani 1 1 d . U . . .
H29 H 0.0027 0.3682 0.1579 0.024 Uiso 1 1 calc R U . . .
C30 C 0.0928(6) 0.5920(4) 0.2031(2) 0.0120(11) Uani 1 1 d . U . . .
C31 C 0.2249(5) 0.6264(4) 0.2058(2) 0.0119(11) Uani 1 1 d . U . . .
H31 H 0.2943 0.6041 0.2297 0.014 Uiso 1 1 calc R U . . .
C32 C 0.2554(6) 0.6919(5) 0.1745(2) 0.0157(12) Uani 1 1 d . U . . .
H32 H 0.3460 0.7125 0.1766 0.019 Uiso 1 1 calc R U . . .
C33 C 0.1566(6) 0.7290(4) 0.1395(2) 0.0132(12) Uani 1 1 d . U . . .
C34 C 0.0256(6) 0.6935(5) 0.1366(2) 0.0153(12) Uani 1 1 d . U . . .
H34 H -0.0437 0.7155 0.1126 0.018 Uiso 1 1 calc R U . . .
C35 C -0.0059(6) 0.6274(5) 0.1676(2) 0.0150(12) Uani 1 1 d . U . . .
H35 H -0.0963 0.6055 0.1648 0.018 Uiso 1 1 calc R U . . .
C36 C 0.1857(6) 0.7979(4) 0.1049(2) 0.0135(12) Uani 1 1 d . U . . .
C37 C 0.2970(6) 0.8661(4) 0.1180(2) 0.0137(12) Uani 1 1 d . U . . .
H37 H 0.3558 0.8687 0.1498 0.016 Uiso 1 1 calc R U . . .
C38 C 0.3184(6) 0.9290(4) 0.0835(2) 0.0145(12) Uani 1 1 d . U . . .
C39 C 0.1281(6) 0.8692(4) 0.0271(2) 0.0142(12) Uani 1 1 d . U . . .
C40 C 0.1009(6) 0.8018(5) 0.0590(2) 0.0153(12) Uani 1 1 d . U . . .
H40 H 0.0238 0.7586 0.0491 0.018 Uiso 1 1 calc R U . . .
C41 C 0.4365(6) 1.0010(5) 0.0947(2) 0.0152(12) Uani 1 1 d . U . . .
C42 C 0.4611(7) 1.0569(5) 0.0578(2) 0.0242(15) Uani 1 1 d . U . . .
H42 H 0.4016 1.0526 0.0260 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5759(7) 1.1200(5) 0.0684(3) 0.0280(16) Uani 1 1 d . U . . .
H43 H 0.5958 1.1596 0.0440 0.034 Uiso 1 1 calc R U . . .
C44 C 0.6590(6) 1.1231(5) 0.1149(2) 0.0228(14) Uani 1 1 d . U . . .
H44 H 0.7379 1.1647 0.1232 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6264(7) 1.0650(5) 0.1496(2) 0.0231(14) Uani 1 1 d . U . . .
H45 H 0.6842 1.0682 0.1817 0.028 Uiso 1 1 calc R U . . .
C46 C 0.0371(6) 0.8764(5) -0.0218(2) 0.0161(12) Uani 1 1 d . U . . .
C47 C 0.0722(6) 0.9339(5) -0.0565(2) 0.0192(13) Uani 1 1 d . U . . .
H47 H 0.1545 0.9717 -0.0490 0.023 Uiso 1 1 calc R U . . .
C48 C -0.0154(7) 0.9353(6) -0.1025(2) 0.0270(15) Uani 1 1 d . U . . .
H48 H 0.0052 0.9752 -0.1267 0.032 Uiso 1 1 calc R U . . .
C49 C -0.1336(7) 0.8775(5) -0.1125(2) 0.0235(14) Uani 1 1 d . U . . .
H49 H -0.1931 0.8740 -0.1443 0.028 Uiso 1 1 calc R U . . .
C50 C -0.1618(6) 0.8257(5) -0.0753(2) 0.0228(14) Uani 1 1 d . U . . .
H50 H -0.2454 0.7899 -0.0814 0.027 Uiso 1 1 calc R U . . .
C51 C -0.0811(6) 0.5577(4) 0.3832(2) 0.0117(11) Uani 1 1 d . U . . .
C52 C -0.0362(6) 0.6333(5) 0.3590(2) 0.0159(12) Uani 1 1 d . U . . .
H52 H 0.0058 0.6174 0.3312 0.019 Uiso 1 1 calc R U . . .
C53 C -0.0507(7) 0.7300(5) 0.3742(2) 0.0223(14) Uani 1 1 d . U . . .
H53 H -0.0168 0.7794 0.3576 0.027 Uiso 1 1 calc R U . . .
C54 C -0.1154(7) 0.7544(5) 0.4140(2) 0.0212(14) Uani 1 1 d . U . . .
H54 H -0.1268 0.8205 0.4245 0.025 Uiso 1 1 calc R U . . .
C55 C -0.1629(6) 0.6821(5) 0.4382(2) 0.0204(13) Uani 1 1 d . U . . .
H55 H -0.2074 0.6987 0.4652 0.024 Uiso 1 1 calc R U . . .
C56 C -0.1459(6) 0.5848(5) 0.4232(2) 0.0172(13) Uani 1 1 d . U . . .
H56 H -0.1787 0.5359 0.4404 0.021 Uiso 1 1 calc R U . . .
C57 C -0.1486(6) 0.3663(4) 0.3983(2) 0.0135(12) Uani 1 1 d . U . . .
C58 C -0.2861(6) 0.3568(4) 0.3768(2) 0.0159(12) Uani 1 1 d . U . . .
H58 H -0.3196 0.3898 0.3485 0.019 Uiso 1 1 calc R U . . .
C59 C -0.3726(6) 0.3000(5) 0.3965(2) 0.0185(13) Uani 1 1 d . U . . .
H59 H -0.4646 0.2941 0.3813 0.022 Uiso 1 1 calc R U . . .
C60 C -0.3272(6) 0.2517(5) 0.4379(2) 0.0219(14) Uani 1 1 d . U . . .
H60 H -0.3871 0.2125 0.4511 0.026 Uiso 1 1 calc R U . . .
C61 C -0.1920(6) 0.2616(5) 0.4598(2) 0.0196(13) Uani 1 1 d . U . . .
H61 H -0.1594 0.2293 0.4885 0.024 Uiso 1 1 calc R U . . .
C62 C -0.1050(6) 0.3178(5) 0.4403(2) 0.0170(13) Uani 1 1 d . U . . .
H62 H -0.0132 0.3237 0.4558 0.020 Uiso 1 1 calc R U . . .
C63 C 0.1233(6) 0.4319(5) 0.4110(2) 0.0135(12) Uani 1 1 d . U . . .
C64 C 0.1749(6) 0.5090(5) 0.4483(2) 0.0136(12) Uani 1 1 d . U . . .
H64 H 0.1280 0.5666 0.4505 0.016 Uiso 1 1 calc R U . . .
C65 C 0.2939(6) 0.5022(5) 0.4820(2) 0.0165(13) Uani 1 1 d . U . . .
H65 H 0.3291 0.5553 0.5066 0.020 Uiso 1 1 calc R U . . .
C66 C 0.3611(6) 0.4174(5) 0.4796(2) 0.0156(12) Uani 1 1 d . U . . .
H66 H 0.4416 0.4121 0.5031 0.019 Uiso 1 1 calc R U . . .
C67 C 0.3109(6) 0.3400(5) 0.4429(2) 0.0167(12) Uani 1 1 d . U . . .
H67 H 0.3569 0.2819 0.4415 0.020 Uiso 1 1 calc R U . . .
C68 C 0.1931(6) 0.3480(4) 0.4081(2) 0.0134(12) Uani 1 1 d . U . . .
H68 H 0.1606 0.2960 0.3824 0.016 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33953(15) 0.13927(11) 0.35272(6) 0.0189(3) Uani 1 1 d . . . . .
C69 C 0.8530(7) 0.0442(5) 0.7219(2) 0.0233(14) Uani 1 1 d . U . . .
H69 H 0.7898 0.0025 0.6945 0.028 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8050(2) 0.16417(15) 0.72223(8) 0.0439(5) Uani 1 1 d . . . . .
Cl3 Cl 1.0127(2) 0.03781(15) 0.70910(8) 0.0417(5) Uani 1 1 d . . . . .
Cl4 Cl 0.8421(2) 0.00329(16) 0.78001(7) 0.0394(5) Uani 1 1 d . . . . .
C70 C 0.6752(8) 0.8169(6) 0.1212(3) 0.0327(17) Uani 1 1 d . U . . .
H70 H 0.5937 0.8513 0.1258 0.039 Uiso 1 1 calc R U . . .
Cl5 Cl 0.64413(18) 0.69228(14) 0.12453(7) 0.0331(4) Uani 1 1 d . . . . .
Cl6 Cl 0.7087(3) 0.83530(17) 0.06178(8) 0.0549(6) Uani 1 1 d . . . . .
Cl7 Cl 0.80921(19) 0.86637(14) 0.16922(8) 0.0358(4) Uani 1 1 d . . . . .
C71 C 0.5943(7) 1.0030(5) 0.3382(3) 0.0264(15) Uani 1 1 d . U . . .
H71 H 0.5440 1.0595 0.3487 0.032 Uiso 1 1 calc R U . . .
Cl8 Cl 0.5699(2) 0.98783(17) 0.27139(8) 0.0452(5) Uani 1 1 d . . . . .
Cl9 Cl 0.76441(19) 1.02797(16) 0.36556(9) 0.0452(5) Uani 1 1 d . . . . .
Cl10 Cl 0.5339(2) 0.90045(16) 0.36036(8) 0.0451(5) Uani 1 1 d . . . . .
C72 C 0.7708(8) 0.9568(6) 0.5523(3) 0.0314(17) Uani 1 1 d . U . . .
H72 H 0.7302 0.9292 0.5787 0.038 Uiso 1 1 calc R U . . .
Cl11 Cl 0.9255(2) 0.90442(19) 0.55117(9) 0.0510(6) Uani 1 1 d . . . . .
Cl12 Cl 0.36136(19) 0.57172(16) 0.05868(7) 0.0385(5) Uani 1 1 d . . . . .
Cl13 Cl 0.6645(3) 0.9239(2) 0.49328(8) 0.0593(7) Uani 1 1 d . . . . .
C73 C 0.2191(7) 0.5017(6) 0.0247(3) 0.0304(16) Uani 1 1 d . U . . .
H73 H 0.1750 0.5391 -0.0028 0.036 Uiso 1 1 calc R U . . .
Cl14 Cl 0.2608(3) 0.3927(2) -0.00337(11) 0.0663(8) Uani 1 1 d . . . . .
Cl15 Cl 0.7922(3) 1.08158(17) 0.56718(10) 0.0608(7) Uani 1 1 d . . . . .
Cl16 Cl 0.1052(2) 0.48392(18) 0.06415(7) 0.0446(5) Uani 1 1 d . . . . .


_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
Ru1 C4 2.212(6) . ?
Ru1 C5 2.229(6) . ?
Ru1 C1 2.244(6) . ?
Ru1 C3 2.248(7) . ?
Ru1 P2 2.2543(16) . ?
Ru1 C2 2.263(6) . ?
Ru1 P1 2.2910(16) . ?
Ru1 P3 2.3592(16) . ?
P1 N1 1.739(5) . ?
P1 C12 1.827(6) . ?
P1 C6 1.831(6) . ?
P2 N1 1.731(5) . ?
P2 C18 1.811(6) . ?
P2 C24 1.842(6) . ?
P3 C51 1.809(6) . ?
P3 C57 1.831(6) . ?
P3 C63 1.835(6) . ?
N1 C30 1.425(7) . ?
N2 C41 1.343(8) . ?
N2 C45 1.343(8) . ?
N3 C38 1.340(7) . ?
N3 C39 1.347(8) . ?
N4 C50 1.340(8) . ?
N4 C46 1.354(8) . ?
C1 C5 1.416(9) . ?
C1 C2 1.422(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.368(8) . ?
C6 C11 1.417(8) . ?
C7 C8 1.394(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.396(8) . ?
C12 C17 1.401(8) . ?
C13 C14 1.399(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.386(9) . ?
C18 C19 1.399(8) . ?
C19 C20 1.379(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.378(8) . ?
C24 C25 1.401(8) . ?
C25 C26 1.409(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.398(8) . ?
C30 C31 1.403(8) . ?
C31 C32 1.376(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(8) . ?
C33 C36 1.470(8) . ?
C34 C35 1.380(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.383(8) . ?
C36 C37 1.418(8) . ?
C37 C38 1.387(8) . ?
C37 H37 0.9500 . ?
C38 C41 1.502(8) . ?
C39 C40 1.395(8) . ?
C39 C46 1.483(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(8) . ?
C42 C43 1.404(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.386(9) . ?
C47 C48 1.393(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.402(8) . ?
C51 C56 1.406(8) . ?
C52 C53 1.382(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.393(8) . ?
C57 C58 1.412(8) . ?
C58 C59 1.382(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.394(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(9) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.393(8) . ?
C63 C64 1.402(8) . ?
C64 C65 1.388(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.394(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.397(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 Cl3 1.741(7) . ?
C69 Cl2 1.753(7) . ?
C69 Cl4 1.754(7) . ?
C69 H69 1.0000 . ?
C70 Cl6 1.755(8) . ?
C70 Cl5 1.761(8) . ?
C70 Cl7 1.761(8) . ?
C70 H70 1.0000 . ?
C71 Cl10 1.740(7) . ?
C71 Cl9 1.763(7) . ?
C71 Cl8 1.772(7) . ?
C71 H71 1.0000 . ?
C72 Cl15 1.730(8) . ?
C72 Cl13 1.758(8) . ?
C72 Cl11 1.773(8) . ?
C72 H72 1.0000 . ?
Cl12 C73 1.760(7) . ?
C73 Cl14 1.726(8) . ?
C73 Cl16 1.757(8) . ?
C73 H73 1.0000 . ?

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
C4 Ru1 C5 37.0(2) . . ?
C4 Ru1 C1 61.9(2) . . ?
C5 Ru1 C1 36.9(2) . . ?
C4 Ru1 C3 37.2(2) . . ?
C5 Ru1 C3 61.5(2) . . ?
C1 Ru1 C3 61.4(2) . . ?
C4 Ru1 P2 105.50(17) . . ?
C5 Ru1 P2 92.99(17) . . ?
C1 Ru1 P2 115.54(16) . . ?
C3 Ru1 P2 141.85(16) . . ?
C4 Ru1 C2 61.8(2) . . ?
C5 Ru1 C2 61.5(2) . . ?
C1 Ru1 C2 36.8(2) . . ?
C3 Ru1 C2 36.7(2) . . ?
P2 Ru1 C2 151.99(16) . . ?
C4 Ru1 P1 99.83(17) . . ?
C5 Ru1 P1 128.69(17) . . ?
C1 Ru1 P1 161.57(17) . . ?
C3 Ru1 P1 103.00(16) . . ?
P2 Ru1 P1 69.74(6) . . ?
C2 Ru1 P1 134.43(16) . . ?
C4 Ru1 P3 149.87(17) . . ?
C5 Ru1 P3 134.00(17) . . ?
C1 Ru1 P3 98.34(16) . . ?
C3 Ru1 P3 114.51(16) . . ?
P2 Ru1 P3 103.62(6) . . ?
C2 Ru1 P3 88.57(16) . . ?
P1 Ru1 P3 97.30(5) . . ?
N1 P1 C12 109.4(3) . . ?
N1 P1 C6 105.0(3) . . ?
C12 P1 C6 102.0(3) . . ?
N1 P1 Ru1 95.86(17) . . ?
C12 P1 Ru1 115.8(2) . . ?
C6 P1 Ru1 127.29(19) . . ?
N1 P2 C18 111.6(3) . . ?
N1 P2 C24 104.4(2) . . ?
C18 P2 C24 103.3(3) . . ?
N1 P2 Ru1 97.42(17) . . ?
C18 P2 Ru1 123.83(19) . . ?
C24 P2 Ru1 114.92(19) . . ?
C51 P3 C57 101.1(3) . . ?
C51 P3 C63 101.4(3) . . ?
C57 P3 C63 101.6(3) . . ?
C51 P3 Ru1 126.22(18) . . ?
C57 P3 Ru1 111.16(19) . . ?
C63 P3 Ru1 112.25(19) . . ?
C30 N1 P2 128.2(4) . . ?
C30 N1 P1 133.3(4) . . ?
P2 N1 P1 97.0(3) . . ?
C41 N2 C45 117.3(5) . . ?
C38 N3 C39 117.7(5) . . ?
C50 N4 C46 117.0(5) . . ?
C5 C1 C2 108.0(6) . . ?
C5 C1 Ru1 71.0(4) . . ?
C2 C1 Ru1 72.3(3) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Ru1 C1 H1 122.4 . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 Ru1 71.1(4) . . ?
C1 C2 Ru1 70.9(4) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Ru1 C2 H2 123.5 . . ?
C2 C3 C4 108.1(5) . . ?
C2 C3 Ru1 72.2(4) . . ?
C4 C3 Ru1 70.1(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Ru1 C3 H3 123.4 . . ?
C5 C4 C3 107.9(5) . . ?
C5 C4 Ru1 72.1(3) . . ?
C3 C4 Ru1 72.8(4) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Ru1 C4 H4 120.8 . . ?
C4 C5 C1 108.3(5) . . ?
C4 C5 Ru1 70.8(4) . . ?
C1 C5 Ru1 72.1(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Ru1 C5 H5 122.9 . . ?
C7 C6 C11 118.2(5) . . ?
C7 C6 P1 122.6(4) . . ?
C11 C6 P1 119.1(4) . . ?
C6 C7 C8 121.3(6) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C13 C12 C17 118.5(5) . . ?
C13 C12 P1 117.3(5) . . ?
C17 C12 P1 124.2(5) . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.7(6) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 118.8(6) . . ?
C23 C18 P2 127.0(5) . . ?
C19 C18 P2 114.1(5) . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.6(7) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.5(6) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C29 C24 C25 119.1(5) . . ?
C29 C24 P2 118.1(4) . . ?
C25 C24 P2 122.8(5) . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 121.2(6) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C35 C30 C31 117.3(5) . . ?
C35 C30 N1 119.9(5) . . ?
C31 C30 N1 122.9(5) . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 121.9(5) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 116.6(5) . . ?
C34 C33 C36 119.9(5) . . ?
C32 C33 C36 123.4(5) . . ?
C35 C34 C33 121.9(5) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C30 121.2(5) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
C40 C36 C37 117.1(5) . . ?
C40 C36 C33 120.8(5) . . ?
C37 C36 C33 121.9(5) . . ?
C38 C37 C36 118.9(5) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
N3 C38 C37 123.5(5) . . ?
N3 C38 C41 115.1(5) . . ?
C37 C38 C41 121.3(5) . . ?
N3 C39 C40 122.5(5) . . ?
N3 C39 C46 116.2(5) . . ?
C40 C39 C46 121.2(5) . . ?
C36 C40 C39 120.2(5) . . ?
C36 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N2 C41 C42 123.3(6) . . ?
N2 C41 C38 116.8(5) . . ?
C42 C41 C38 119.8(5) . . ?
C41 C42 C43 118.5(6) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 118.4(6) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C45 119.2(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
N2 C45 C44 123.3(6) . . ?
N2 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N4 C46 C47 122.6(6) . . ?
N4 C46 C39 116.1(5) . . ?
C47 C46 C39 121.3(5) . . ?
C46 C47 C48 118.7(6) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C49 C48 C47 118.9(6) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C50 C49 C48 118.1(6) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
N4 C50 C49 124.5(6) . . ?
N4 C50 H50 117.8 . . ?
C49 C50 H50 117.8 . . ?
C52 C51 C56 116.6(5) . . ?
C52 C51 P3 120.0(4) . . ?
C56 C51 P3 123.0(5) . . ?
C53 C52 C51 122.5(6) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 119.5(6) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 121.3(6) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C62 C57 C58 117.3(6) . . ?
C62 C57 P3 123.9(5) . . ?
C58 C57 P3 118.6(4) . . ?
C59 C58 C57 120.8(6) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C58 121.0(6) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 118.7(6) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C62 C61 C60 120.5(6) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C57 121.6(6) . . ?
C61 C62 H62 119.2 . . ?
C57 C62 H62 119.2 . . ?
C68 C63 C64 119.1(5) . . ?
C68 C63 P3 118.2(4) . . ?
C64 C63 P3 122.6(5) . . ?
C65 C64 C63 120.7(6) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.2(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 120.0(6) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 120.1(6) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
Cl3 C69 Cl2 109.8(4) . . ?
Cl3 C69 Cl4 112.3(4) . . ?
Cl2 C69 Cl4 109.1(4) . . ?
Cl3 C69 H69 108.5 . . ?
Cl2 C69 H69 108.5 . . ?
Cl4 C69 H69 108.5 . . ?
Cl6 C70 Cl5 110.4(4) . . ?
Cl6 C70 Cl7 110.0(5) . . ?
Cl5 C70 Cl7 111.1(4) . . ?
Cl6 C70 H70 108.4 . . ?
Cl5 C70 H70 108.4 . . ?
Cl7 C70 H70 108.4 . . ?
Cl10 C71 Cl9 109.9(4) . . ?
Cl10 C71 Cl8 111.0(4) . . ?
Cl9 C71 Cl8 110.7(4) . . ?
Cl10 C71 H71 108.4 . . ?
Cl9 C71 H71 108.4 . . ?
Cl8 C71 H71 108.4 . . ?
Cl15 C72 Cl13 111.9(4) . . ?
Cl15 C72 Cl11 111.2(5) . . ?
Cl13 C72 Cl11 108.5(4) . . ?
Cl15 C72 H72 108.4 . . ?
Cl13 C72 H72 108.4 . . ?
Cl11 C72 H72 108.4 . . ?
Cl14 C73 Cl16 111.6(4) . . ?
Cl14 C73 Cl12 111.5(4) . . ?
Cl16 C73 Cl12 110.4(4) . . ?
Cl14 C73 H73 107.7 . . ?
Cl16 C73 H73 107.7 . . ?
Cl12 C73 H73 107.7 . . ?

_refine_diff_density_max         2.907
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1501302'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H34 Cl2 N4 P2 Pd, 2(C H Cl3)'
_chemical_formula_sum            'C47 H36 Cl8 N4 P2 Pd'
_chemical_formula_weight         1108.74

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.8261(11)
_cell_length_b                   18.0649(10)
_cell_length_c                   18.2676(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.056(7)
_cell_angle_gamma                90
_cell_volume                     4831.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6251
_cell_measurement_theta_min      2.2230
_cell_measurement_theta_max      30.7130

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.931
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.42353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'NUMABS RIGAKU, 1999'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku saturn 724+'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15799
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4246
_reflns_number_gt                3313
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+12.5441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4246
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd1 Pd 0.5000 1.01015(2) 0.7500 0.02043(16) Uani 1 2 d S T P . .
Cl1 Cl 0.51907(8) 1.09789(6) 0.84646(7) 0.0328(3) Uani 1 1 d . . . . .
P1 P 0.49097(8) 0.91158(6) 0.67785(6) 0.0198(3) Uani 1 1 d . . . . .
Cl3 Cl 0.70437(10) 1.22231(8) 0.70058(8) 0.0504(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73239(10) 1.06280(8) 0.69501(9) 0.0516(4) Uani 1 1 d . . . . .
Cl4 Cl 0.77881(11) 1.14127(9) 0.83348(8) 0.0608(5) Uani 1 1 d . . . . .
N3 N 0.5000 0.8502(3) 0.7500 0.0192(11) Uani 1 2 d S T P . .
N2 N 0.5000 0.3766(3) 0.7500 0.0230(12) Uani 1 2 d S T P . .
N1 N 0.4733(3) 0.4126(2) 0.5533(2) 0.0276(9) Uani 1 1 d . . . . .
C12 C 0.5000 0.7706(3) 0.7500 0.0155(13) Uani 1 2 d S T P . .
C7 C 0.4877(3) 0.4924(2) 0.6842(3) 0.0253(11) Uani 1 1 d . . . . .
H7 H 0.4786 0.5176 0.6380 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4501(3) 0.6550(2) 0.6924(3) 0.0269(11) Uani 1 1 d . . . . .
H10 H 0.4156 0.6290 0.6522 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4767(3) 0.3728(2) 0.6160(2) 0.0218(10) Uani 1 1 d . . . . .
C1 C 0.4595(3) 0.3769(3) 0.4889(3) 0.0304(12) Uani 1 1 d . . . . .
H1 H 0.4567 0.4050 0.4447 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4890(3) 0.4155(2) 0.6864(2) 0.0229(10) Uani 1 1 d . . . . .
C9 C 0.5000 0.6153(3) 0.7500 0.0221(14) Uani 1 2 d S T P . .
C13 C 0.3845(3) 0.8992(2) 0.6157(2) 0.0222(11) Uani 1 1 d . . . . .
C11 C 0.4492(3) 0.7317(2) 0.6921(2) 0.0249(11) Uani 1 1 d . . . . .
H11 H 0.4140 0.7576 0.6522 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5000 0.5323(3) 0.7500 0.0228(15) Uani 1 2 d S T P . .
C19 C 0.5836(3) 0.8956(2) 0.6282(2) 0.0216(10) Uani 1 1 d . . . . .
C2 C 0.4488(3) 0.3009(3) 0.4828(3) 0.0316(12) Uani 1 1 d . . . . .
H2 H 0.4385 0.2776 0.4356 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3055(3) 0.9258(3) 0.6398(3) 0.0330(12) Uani 1 1 d . . . . .
H18 H 0.3098 0.9506 0.6861 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4537(3) 0.2599(3) 0.5470(3) 0.0294(12) Uani 1 1 d . . . . .
H3 H 0.4472 0.2076 0.5448 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4681(3) 0.2960(2) 0.6147(3) 0.0284(11) Uani 1 1 d . . . . .
H4 H 0.4721 0.2688 0.6596 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3775(3) 0.8652(2) 0.5472(3) 0.0301(12) Uani 1 1 d . . . . .
H14 H 0.4310 0.8485 0.5298 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5892(3) 0.9366(3) 0.5646(3) 0.0352(13) Uani 1 1 d . . . . .
H20 H 0.5413 0.9699 0.5461 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6555(3) 0.8485(3) 0.6554(3) 0.0348(12) Uani 1 1 d . . . . .
H24 H 0.6542 0.8206 0.6993 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6633(3) 0.9297(3) 0.5278(3) 0.0377(13) Uani 1 1 d . . . . .
H21 H 0.6658 0.9579 0.4843 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7289(4) 0.8432(3) 0.6174(3) 0.0509(16) Uani 1 1 d . . . . .
H23 H 0.7780 0.8112 0.6361 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2151(4) 0.8808(3) 0.5281(3) 0.0537(17) Uani 1 1 d . . . . .
H16 H 0.1572 0.8740 0.4982 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2211(4) 0.9161(3) 0.5961(3) 0.0520(16) Uani 1 1 d . . . . .
H17 H 0.1674 0.9335 0.6126 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7336(4) 0.8820(3) 0.5538(3) 0.0443(14) Uani 1 1 d . . . . .
H22 H 0.7841 0.8763 0.5282 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7025(4) 1.1375(3) 0.7494(3) 0.0424(14) Uani 1 1 d . . . . .
H25 H 0.6394 1.1291 0.7605 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2930(4) 0.8555(3) 0.5038(3) 0.0492(16) Uani 1 1 d . . . . .
H15 H 0.2887 0.8314 0.4572 0.059 Uiso 1 1 calc R U . . .


_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
Pd1 P1 2.2069(12) 2_656 ?
Pd1 P1 2.2069(12) . ?
Pd1 Cl1 2.3538(11) . ?
Pd1 Cl1 2.3538(11) 2_656 ?
P1 N3 1.711(3) . ?
P1 C19 1.784(5) . ?
P1 C13 1.807(4) . ?
P1 P1 2.607(2) 2_656 ?
Cl3 C25 1.775(5) . ?
Cl2 C25 1.772(5) . ?
Cl4 C25 1.760(5) . ?
N3 C12 1.439(7) . ?
N3 P1 1.711(3) 2_656 ?
N2 C6 1.345(5) . ?
N2 C6 1.345(5) 2_656 ?
N1 C1 1.329(6) . ?
N1 C5 1.346(5) . ?
C12 C11 1.389(5) 2_656 ?
C12 C11 1.389(5) . ?
C7 C8 1.388(5) . ?
C7 C6 1.391(6) . ?
C7 H7 0.9500 . ?
C10 C11 1.385(6) . ?
C10 C9 1.387(5) . ?
C10 H10 0.9500 . ?
C5 C4 1.394(6) . ?
C5 C6 1.486(6) . ?
C1 C2 1.384(6) . ?
C1 H1 0.9500 . ?
C9 C10 1.387(5) 2_656 ?
C9 C8 1.499(8) . ?
C13 C14 1.383(6) . ?
C13 C18 1.399(6) . ?
C11 H11 0.9500 . ?
C8 C7 1.388(5) 2_656 ?
C19 C20 1.392(6) . ?
C19 C24 1.393(6) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9500 . ?
C18 C17 1.386(6) . ?
C18 H18 0.9500 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9500 . ?
C24 C23 1.382(7) . ?
C24 H24 0.9500 . ?
C21 C22 1.378(7) . ?
C21 H21 0.9500 . ?
C23 C22 1.368(7) . ?
C23 H23 0.9500 . ?
C16 C15 1.378(8) . ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C25 H25 1.0000 . ?
C15 H15 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 Pd1 P1 72.42(6) 2_656 . ?
P1 Pd1 Cl1 96.16(4) 2_656 . ?
P1 Pd1 Cl1 168.32(4) . . ?
P1 Pd1 Cl1 168.32(4) 2_656 2_656 ?
P1 Pd1 Cl1 96.17(4) . 2_656 ?
Cl1 Pd1 Cl1 95.34(6) . 2_656 ?
N3 P1 C19 108.28(16) . . ?
N3 P1 C13 110.98(16) . . ?
C19 P1 C13 109.1(2) . . ?
N3 P1 Pd1 94.15(13) . . ?
C19 P1 Pd1 117.03(14) . . ?
C13 P1 Pd1 116.08(14) . . ?
N3 P1 P1 40.36(12) . 2_656 ?
C19 P1 P1 123.29(15) . 2_656 ?
C13 P1 P1 125.11(17) . 2_656 ?
Pd1 P1 P1 53.79(3) . 2_656 ?
C12 N3 P1 130.36(12) . . ?
C12 N3 P1 130.36(12) . 2_656 ?
P1 N3 P1 99.3(2) . 2_656 ?
C6 N2 C6 117.0(5) . 2_656 ?
C1 N1 C5 118.3(4) . . ?
C11 C12 C11 119.2(5) 2_656 . ?
C11 C12 N3 120.4(3) 2_656 . ?
C11 C12 N3 120.4(3) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 121.9(4) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N2 C6 C7 123.1(4) . . ?
N2 C6 C5 117.3(4) . . ?
C7 C6 C5 119.6(4) . . ?
C10 C9 C10 117.7(5) 2_656 . ?
C10 C9 C8 121.1(3) 2_656 . ?
C10 C9 C8 121.1(3) . . ?
C14 C13 C18 119.4(4) . . ?
C14 C13 P1 123.8(4) . . ?
C18 C13 P1 116.8(3) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C8 C7 117.4(6) . 2_656 ?
C7 C8 C9 121.3(3) . . ?
C7 C8 C9 121.3(3) 2_656 . ?
C20 C19 C24 118.6(5) . . ?
C20 C19 P1 119.4(3) . . ?
C24 C19 P1 121.7(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C17 C18 C13 119.9(5) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C23 C24 C19 118.8(5) . . ?
C23 C24 H24 120.6 . . ?
C19 C24 H24 120.6 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C23 C24 122.6(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C23 C22 C21 118.5(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
Cl4 C25 Cl2 109.6(3) . . ?
Cl4 C25 Cl3 110.3(3) . . ?
Cl2 C25 Cl3 110.5(3) . . ?
Cl4 C25 H25 108.8 . . ?
Cl2 C25 H25 108.8 . . ?
Cl3 C25 H25 108.8 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?

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
C19 P1 N3 C12 -59.75(16) . . . . ?
C13 P1 N3 C12 60.00(17) . . . . ?
Pd1 P1 N3 C12 180.000(2) . . . . ?
P1 P1 N3 C12 180.002(3) 2_656 . . . ?
C19 P1 N3 P1 120.25(16) . . . 2_656 ?
C13 P1 N3 P1 -120.00(17) . . . 2_656 ?
Pd1 P1 N3 P1 -0.002(0) . . . 2_656 ?
P1 N3 C12 C11 147.5(2) . . . 2_656 ?
P1 N3 C12 C11 -32.5(2) 2_656 . . 2_656 ?
P1 N3 C12 C11 -32.5(2) . . . . ?
P1 N3 C12 C11 147.5(2) 2_656 . . . ?
C1 N1 C5 C4 1.4(7) . . . . ?
C1 N1 C5 C6 -177.9(4) . . . . ?
C5 N1 C1 C2 -0.3(7) . . . . ?
C6 N2 C6 C7 -0.6(3) 2_656 . . . ?
C6 N2 C6 C5 180.0(4) 2_656 . . . ?
C8 C7 C6 N2 1.2(6) . . . . ?
C8 C7 C6 C5 -179.4(3) . . . . ?
N1 C5 C6 N2 -174.7(3) . . . . ?
C4 C5 C6 N2 6.0(6) . . . . ?
N1 C5 C6 C7 5.8(6) . . . . ?
C4 C5 C6 C7 -173.4(4) . . . . ?
C11 C10 C9 C10 -0.3(3) . . . 2_656 ?
C11 C10 C9 C8 179.7(3) . . . . ?
N3 P1 C13 C14 -104.7(4) . . . . ?
C19 P1 C13 C14 14.6(4) . . . . ?
Pd1 P1 C13 C14 149.4(3) . . . . ?
P1 P1 C13 C14 -148.0(3) 2_656 . . . ?
N3 P1 C13 C18 75.2(4) . . . . ?
C19 P1 C13 C18 -165.6(3) . . . . ?
Pd1 P1 C13 C18 -30.7(4) . . . . ?
P1 P1 C13 C18 31.9(4) 2_656 . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C11 C12 C11 C10 -0.3(3) 2_656 . . . ?
N3 C12 C11 C10 179.7(3) . . . . ?
C6 C7 C8 C7 -0.6(3) . . . 2_656 ?
C6 C7 C8 C9 179.4(3) . . . . ?
C10 C9 C8 C7 -150.7(3) 2_656 . . . ?
C10 C9 C8 C7 29.3(3) . . . . ?
C10 C9 C8 C7 29.3(3) 2_656 . . 2_656 ?
C10 C9 C8 C7 -150.7(3) . . . 2_656 ?
N3 P1 C19 C20 177.1(3) . . . . ?
C13 P1 C19 C20 56.2(4) . . . . ?
Pd1 P1 C19 C20 -78.2(4) . . . . ?
P1 P1 C19 C20 -140.9(3) 2_656 . . . ?
N3 P1 C19 C24 -9.4(4) . . . . ?
C13 P1 C19 C24 -130.3(4) . . . . ?
Pd1 P1 C19 C24 95.3(4) . . . . ?
P1 P1 C19 C24 32.6(4) 2_656 . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
C14 C13 C18 C17 2.0(7) . . . . ?
P1 C13 C18 C17 -177.9(4) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
N1 C5 C4 C3 -1.4(7) . . . . ?
C6 C5 C4 C3 177.8(4) . . . . ?
C18 C13 C14 C15 -2.1(7) . . . . ?
P1 C13 C14 C15 177.8(4) . . . . ?
C24 C19 C20 C21 1.5(7) . . . . ?
P1 C19 C20 C21 175.3(4) . . . . ?
C20 C19 C24 C23 -1.2(7) . . . . ?
P1 C19 C24 C23 -174.8(4) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C19 C24 C23 C22 -0.3(8) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C13 C18 C17 C16 -0.9(8) . . . . ?
C24 C23 C22 C21 1.6(9) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C17 C16 C15 C14 0.0(9) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1501303'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_audit_creation_date             2016-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H34 Au2 Cl2 N4 P2, 2(C7 H8), C H2 Cl2'
_chemical_formula_sum            'C60 H52 Au2 Cl4 N4 P2'
_chemical_formula_weight         1426.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9034(6)
_cell_length_b                   13.0595(6)
_cell_length_c                   16.7151(6)
_cell_angle_alpha                98.626(3)
_cell_angle_beta                 92.793(3)
_cell_angle_gamma                97.092(4)
_cell_volume                     2757.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37844
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8670
_reflns_number_total             9681
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9681
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+8.3312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl5-C47 \\sim Cl3-C47 \\sim Cl4-C46 \\sim Cl3-C46
 with sigma of 0.02
 N3A-C11A \\sim N3B-C11B
 with sigma of 0.02
 N3A-C15A \\sim N3B-C15B
 with sigma of 0.02
 C14A-C13 \\sim C14B-C13
 with sigma of 0.02
 C12-C11A \\sim C12-C11B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C49A) = Uiso(C49B)
Uanis(N3B) = Uanis(N3A)
Uanis(C15B) = Uanis(C15A)
Uanis(C14B) = Uanis(C14A)
Uiso(C58C) = Uiso(C60A)
Uiso(C47) = Uiso(C46)
Uiso(C11A) = Uiso(C11B)
Uiso(C56A) = Uiso(C57B)
4. Others
 Fixed Sof: Au1A(0.98) Cl2A(0.98) N3B(0.3) C11B(0.3) C14B(0.3) H14B(0.3)
 C15B(0.3) H15B(0.3) C49A(0.7) C53A(0.7) H53A(0.7) C52B(0.7) H52B(0.7)
 C51B(0.7) H51B(0.7) C50B(0.7) H50B(0.7) H50A(0.7) H50C(0.3) C48A(0.7)
 H48A(0.7) H48B(0.7) H48C(0.7) C54A(0.3) H54A(0.3) C49B(0.3) C48B(0.3)
 H48D(0.3) H48E(0.3) H48F(0.3) C51A(0.3) H51A(0.3) C53B(0.3) H53B(0.3)
 C52A(0.3) H52A(0.3) N3A(0.7) C15A(0.7) H15A(0.7) C14A(0.7) H14A(0.7)
 Au1B(0.02) Cl2B(0.02) Cl5(0.55) Cl4(0.45) C46(0.45) H46A(0.45) H46B(0.45)
 C56B(0.34) C57B(0.34) H57B(0.34) C61A(0.34) H61A(0.34) C58C(0.34) H58C(0.34)
 C60B(0.34) H60B(0.34) C61B(0.34) H61B(0.34) C56C(0.33) C61C(0.33) H61C(0.33)
 C60C(0.33) H60C(0.33) C59C(0.33) H59C(0.33) C60A(0.33) H60A(0.33) C57C(0.33)
 H57C(0.33) C55A(0.33) H55G(0.33) H55H(0.33) H55I(0.33) C56A(0.33) C58B(0.33)
 H58B(0.33) C59B(0.33) H59B(0.33) C59A(0.33) H59A(0.33) C58A(0.33) H58A(0.33)
 C57A(0.33) H57A(0.33) C47(0.55) H47A(0.55) H47B(0.55) C11A(0.7) C55B(0.33)
 H55D(0.33) H55E(0.33) H55F(0.33) C55C(0.34) H55A(0.34) H55B(0.34) H55C(0.34)
5.a Riding coordinates:
 C13(H13), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B)
5.c Me refined with riding coordinates:
 C48B(H48D,H48E,H48F), C55A(H55G,H55H,H55I), C55B(H55D,H55E,H55F), C55C(H55A,
 H55B,H55C)
5.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C7(H7), C21(H21), C18(H18), C30(H30), C17(H17), C29(H29), C32(H32),
 C33(H33), C9(H9), C43(H43), C27(H27), C23(H23), C39(H39), C36(H36), C1(H1),
 C2(H2), C24(H24), C37(H37), C26(H26), C25(H25), C38(H38), C14B(H14B),
 C15B(H15B), C41(H41), C31(H31), C3(H3), C35(H35), C42(H42), C4(H4), C45(H45),
 C44(H44), C53A(H53A), C52B(H52B), C51B(H51B), C50B(H50B), C50A(H50A),
 C50A(H50C), C54A(H54A), C51A(H51A), C53B(H53B), C52A(H52A), C15A(H15A),
 C14A(H14A), C57B(H57B), C61A(H61A), C58C(H58C), C60B(H60B), C61B(H61B),
 C61C(H61C), C60C(H60C), C59C(H59C), C60A(H60A), C57C(H57C), C58B(H58B),
 C59B(H59B), C59A(H59A), C58A(H58A), C57A(H57A)
5.e Fitted hexagon refined as free rotating group:
 C49A(C53A,C52B,C51B,C50B,C50A), C56B(C57B,C61A,C58C,C60B,C61B), C56C(C61C,
 C60C,C59C,C60A,C57C), C56A(C58B,C59B,C59A,C58A,C57A)
5.f Idealised Me refined as rotating group:
 C48A(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Au1A Au 0.69920(2) 0.64601(2) 0.26604(2) 0.02029(6) Uani 0.98 1 d . . P A 1
Au2 Au 0.52755(2) 0.47109(2) 0.24411(2) 0.02082(6) Uani 1 1 d . . . . .
Cl1 Cl 0.61942(10) 0.33864(9) 0.26717(8) 0.0330(3) Uani 1 1 d . . . . .
Cl2A Cl 0.81887(9) 0.55054(10) 0.20476(8) 0.0316(3) Uani 0.98 1 d . . P A 1
P1 P 0.58468(9) 0.73934(9) 0.32771(7) 0.0192(2) Uani 1 1 d . . . . .
P2 P 0.42615(9) 0.58994(9) 0.21936(7) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.0376(3) 1.1484(3) 0.3944(3) 0.0320(10) Uani 1 1 d . . . . .
N4 N 0.4613(3) 0.7042(3) 0.2827(2) 0.0207(8) Uani 1 1 d . . . . .
N1 N 0.1045(3) 1.0988(3) 0.5944(3) 0.0310(10) Uani 1 1 d . . . . .
N3B N -0.0262(15) 1.0831(15) 0.1826(9) 0.051(2) Uani 0.3 1 d D . P B 2
C19 C 0.3840(3) 0.7765(3) 0.2990(3) 0.0214(10) Uani 1 1 d . . . . .
C20 C 0.3706(4) 0.8492(4) 0.2487(3) 0.0250(10) Uani 1 1 d . . . . .
H20 H 0.4097 0.8511 0.2021 0.030 Uiso 1 1 calc R . . . .
C8 C 0.1700(4) 0.9966(4) 0.3547(3) 0.0266(11) Uani 1 1 d . . . . .
C7 C 0.1487(3) 1.0288(4) 0.4347(3) 0.0259(10) Uani 1 1 d . . . . .
H7 H 0.1781 0.9984 0.4773 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2999(3) 0.9193(4) 0.2667(3) 0.0257(10) Uani 1 1 d . . . . .
H21 H 0.2902 0.9689 0.2318 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3267(3) 0.7728(4) 0.3667(3) 0.0247(10) Uani 1 1 d . . . . .
H18 H 0.3354 0.7220 0.4008 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5028(4) 0.6374(4) 0.5379(3) 0.0291(11) Uani 1 1 d . . . . .
H30 H 0.4526 0.5865 0.5544 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2565(4) 0.8441(4) 0.3844(3) 0.0260(10) Uani 1 1 d . . . . .
H17 H 0.2173 0.8420 0.4309 0.031 Uiso 1 1 calc R . . . .
C29 C 0.5045(4) 0.6488(3) 0.4567(3) 0.0230(10) Uani 1 1 d . . . . .
H29 H 0.4566 0.6047 0.4175 0.028 Uiso 1 1 calc R . . . .
C6 C 0.0838(3) 1.1064(4) 0.4521(3) 0.0266(11) Uani 1 1 d . . . . .
C32 C 0.6474(4) 0.7723(4) 0.5708(3) 0.0367(13) Uani 1 1 d . . . . .
H32 H 0.6975 0.8136 0.6099 0.044 Uiso 1 1 calc R . . . .
C33 C 0.6492(4) 0.7859(4) 0.4905(3) 0.0309(11) Uani 1 1 d . . . . .
H33 H 0.7000 0.8367 0.4746 0.037 Uiso 1 1 calc R . . . .
C13 C -0.1289(4) 1.2649(4) 0.2150(4) 0.0414(14) Uani 1 1 d D . . . .
H13 H -0.1825 1.3069 0.2283 0.050 Uiso 1 1 d R . . B .
C34 C 0.4300(4) 0.6196(4) 0.1173(3) 0.0296(11) Uani 1 1 d . . . . .
C16 C 0.2428(3) 0.9185(4) 0.3348(3) 0.0255(10) Uani 1 1 d . . . . .
C22 C 0.6112(3) 0.8781(3) 0.3272(3) 0.0239(10) Uani 1 1 d . . . . .
C9 C 0.1206(4) 1.0407(4) 0.2958(3) 0.0335(12) Uani 1 1 d . . . . .
H9 H 0.1323 1.0203 0.2403 0.040 Uiso 1 1 calc R . . . .
C12 C -0.0751(4) 1.2264(4) 0.2746(4) 0.0351(12) Uani 1 1 d D . . . .
H12 H -0.0883 1.2454 0.3299 0.042 Uiso 1 1 d R . . B .
C43 C 0.0852(4) 0.4841(4) 0.2610(4) 0.0432(14) Uani 1 1 d . . . . .
H43 H 0.0145 0.4595 0.2685 0.052 Uiso 1 1 calc R . . . .
C28 C 0.5763(4) 0.7249(3) 0.4329(3) 0.0238(10) Uani 1 1 d . . . . .
C40 C 0.2905(4) 0.5511(4) 0.2352(3) 0.0287(11) Uani 1 1 d . . . . .
C27 C 0.6706(4) 0.9120(4) 0.2667(3) 0.0342(12) Uani 1 1 d . . . . .
H27 H 0.6960 0.8626 0.2273 0.041 Uiso 1 1 calc R . . . .
C23 C 0.5718(4) 0.9498(4) 0.3839(4) 0.0352(12) Uani 1 1 d . . . . .
H23 H 0.5306 0.9268 0.4250 0.042 Uiso 1 1 calc R . . . .
C39 C 0.3695(5) 0.5537(5) 0.0544(3) 0.0446(15) Uani 1 1 d . . . . .
H39 H 0.3245 0.4948 0.0650 0.054 Uiso 1 1 calc R . . . .
C36 C 0.5042(6) 0.7228(5) 0.0211(4) 0.0527(17) Uani 1 1 d . . . . .
H36 H 0.5510 0.7799 0.0096 0.063 Uiso 1 1 calc R . . . .
C1 C 0.0857(4) 1.1341(5) 0.6710(3) 0.0377(13) Uani 1 1 d . . . . .
H1 H 0.1112 1.0995 0.7126 0.045 Uiso 1 1 calc R . . . .
C2 C 0.0317(4) 1.2176(4) 0.6935(3) 0.0380(13) Uani 1 1 d . . . . .
H2 H 0.0207 1.2402 0.7487 0.046 Uiso 1 1 calc R . . . .
C11B C -0.0198(15) 1.1409(13) 0.2563(10) 0.0313(17) Uiso 0.3 1 d D . P B 2
C24 C 0.5937(5) 1.0557(4) 0.3796(4) 0.0508(17) Uani 1 1 d . . . . .
H24 H 0.5679 1.1056 0.4184 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4412(7) 0.6592(6) -0.0399(4) 0.061(2) Uani 1 1 d . . . . .
H37 H 0.4433 0.6739 -0.0938 0.073 Uiso 1 1 calc R . . . .
C26 C 0.6926(5) 1.0172(5) 0.2640(4) 0.0487(16) Uani 1 1 d . . . . .
H26 H 0.7355 1.0409 0.2240 0.058 Uiso 1 1 calc R . . . .
C25 C 0.6520(5) 1.0885(5) 0.3199(5) 0.0533(18) Uani 1 1 d . . . . .
H25 H 0.6647 1.1609 0.3166 0.064 Uiso 1 1 calc R . . . .
C38 C 0.3759(6) 0.5754(6) -0.0243(4) 0.0589(19) Uani 1 1 d . . . . .
H38 H 0.3344 0.5314 -0.0676 0.071 Uiso 1 1 calc R . . . .
C14B C -0.1391(19) 1.2009(16) 0.1420(11) 0.044(2) Uani 0.3 1 d D . P B 2
H14B H -0.1844 1.2163 0.1002 0.053 Uiso 0.3 1 calc R . P B 2
C15B C -0.0858(19) 1.113(2) 0.1256(13) 0.060(3) Uani 0.3 1 d D . P B 2
H15B H -0.0927 1.0741 0.0724 0.072 Uiso 0.3 1 calc R . P B 2
C41 C 0.2101(4) 0.5909(4) 0.1971(3) 0.0338(12) Uani 1 1 d . . . . .
H41 H 0.2254 0.6417 0.1627 0.041 Uiso 1 1 calc R . . . .
C31 C 0.5738(4) 0.6997(4) 0.5947(3) 0.0347(12) Uani 1 1 d . . . . .
H31 H 0.5719 0.6924 0.6503 0.042 Uiso 1 1 calc R . . . .
C3 C -0.0052(4) 1.2667(4) 0.6337(3) 0.0381(13) Uani 1 1 d . . . . .
H3 H -0.0425 1.3246 0.6470 0.046 Uiso 1 1 calc R . . . .
C35 C 0.4980(5) 0.7020(4) 0.0995(3) 0.0369(13) Uani 1 1 d . . . . .
H35 H 0.5414 0.7454 0.1421 0.044 Uiso 1 1 calc R . . . .
C42 C 0.1069(4) 0.5560(5) 0.2098(4) 0.0405(14) Uani 1 1 d . . . . .
H42 H 0.0512 0.5819 0.1830 0.049 Uiso 1 1 calc R . . . .
C4 C 0.0118(4) 1.2319(4) 0.5536(3) 0.0349(12) Uani 1 1 d . . . . .
H4 H -0.0133 1.2655 0.5114 0.042 Uiso 1 1 calc R . . . .
C45 C 0.2665(4) 0.4800(4) 0.2877(4) 0.0366(13) Uani 1 1 d . . . . .
H45 H 0.3214 0.4534 0.3146 0.044 Uiso 1 1 calc R . . . .
C5 C 0.0660(4) 1.1475(4) 0.5367(3) 0.0294(11) Uani 1 1 d . . . . .
C10 C 0.0537(4) 1.1149(4) 0.3171(3) 0.0374(13) Uani 1 1 d . . . . .
C44 C 0.1641(4) 0.4477(5) 0.3012(4) 0.0448(14) Uani 1 1 d . . . . .
H44 H 0.1485 0.4003 0.3382 0.054 Uiso 1 1 calc R . . . .
C49A C 0.3229(5) 1.1390(4) 0.1330(3) 0.0386(18) Uiso 0.7 1 d . . P C 1
C53A C 0.4225(4) 1.1110(6) 0.1439(4) 0.048(3) Uiso 0.7 1 d G . P C 1
H53A H 0.4728 1.1538 0.1820 0.057 Uiso 0.7 1 calc R . P C 1
C52B C 0.4485(4) 1.0203(6) 0.0991(5) 0.059(4) Uiso 0.7 1 d G . P C 1
H52B H 0.5166 1.0012 0.1066 0.071 Uiso 0.7 1 calc R . P C 1
C51B C 0.3749(5) 0.9576(5) 0.0434(4) 0.060(3) Uiso 0.7 1 d G . P C 1
H51B H 0.3927 0.8956 0.0128 0.073 Uiso 0.7 1 calc R . P C 1
C50B C 0.2753(5) 0.9856(4) 0.0325(3) 0.055(3) Uiso 0.7 1 d G . P C 1
H50B H 0.2250 0.9427 -0.0055 0.066 Uiso 0.7 1 calc R . P C 1
C50A C 0.2493(3) 1.0763(4) 0.0773(3) 0.0489(15) Uiso 1 1 d G . . . .
H50A H 0.1812 1.0954 0.0699 0.059 Uiso 0.7 1 calc R . P C 1
H50C H 0.1858 1.0743 0.0455 0.059 Uiso 0.3 1 calc R . P C 2
C48A C 0.2952(9) 1.2375(8) 0.1790(6) 0.060(3) Uiso 0.7 1 d . . P C 1
H48A H 0.3589 1.2801 0.2056 0.091 Uiso 0.7 1 calc GR . P C 1
H48B H 0.2469 1.2207 0.2201 0.091 Uiso 0.7 1 calc GR . P C 1
H48C H 0.2616 1.2764 0.1416 0.091 Uiso 0.7 1 calc GR . P C 1
C54A C 0.3860(16) 1.1667(16) 0.1649(12) 0.042(5) Uiso 0.3 1 d . . P C 2
H54A H 0.4181 1.2259 0.2018 0.051 Uiso 0.3 1 calc R . P C 2
C49B C 0.2782(16) 1.1549(15) 0.1378(12) 0.0386(18) Uiso 0.3 1 d . . P C 2
C48B C 0.209(2) 1.233(2) 0.1664(19) 0.079(8) Uiso 0.3 1 d . . P C 2
H48D H 0.2453 1.2835 0.2112 0.119 Uiso 0.3 1 calc R . P C 2
H48E H 0.1897 1.2692 0.1218 0.119 Uiso 0.3 1 calc R . P C 2
H48F H 0.1452 1.1973 0.1853 0.119 Uiso 0.3 1 calc R . P C 2
C51A C 0.314(2) 0.994(2) 0.0598(17) 0.066(7) Uiso 0.3 1 d . . P C 2
H51A H 0.2821 0.9301 0.0287 0.079 Uiso 0.3 1 calc R . P C 2
C53B C 0.445(2) 1.081(2) 0.1321(15) 0.052(6) Uiso 0.3 1 d . . P C 2
H53B H 0.5162 1.0895 0.1517 0.062 Uiso 0.3 1 calc R . P C 2
C52A C 0.417(2) 1.0027(17) 0.0847(14) 0.042(5) Uiso 0.3 1 d . . P C 2
H52A H 0.4614 0.9524 0.0667 0.050 Uiso 0.3 1 calc R . P C 2
N3A N 0.0280(6) 1.1465(7) 0.1782(4) 0.051(2) Uani 0.7 1 d D . P B 1
C15A C -0.0216(8) 1.1888(9) 0.1220(6) 0.060(3) Uani 0.7 1 d D . P B 1
H15A H -0.0019 1.1757 0.0677 0.072 Uiso 0.7 1 calc R . P B 1
C14A C -0.0992(7) 1.2502(7) 0.1381(5) 0.044(2) Uani 0.7 1 d D . P B 1
H14A H -0.1310 1.2811 0.0969 0.053 Uiso 0.7 1 calc R . P B 1
Au1B Au 0.6936(7) 0.6707(8) 0.2258(7) 0.023(2) Uani 0.02 1 d . . P A 2
Cl2B Cl 0.807(5) 0.597(5) 0.154(4) 0.031(13) Uiso 0.02 1 d . . P A 2
Cl3 Cl 0.23702(15) 0.43692(16) 0.52879(13) 0.0708(5) Uani 1 1 d D . . . .
Cl5 Cl 0.2085(3) 0.6511(2) 0.5367(2) 0.0606(8) Uani 0.55 1 d D . P D 2
Cl4 Cl 0.0537(3) 0.5416(3) 0.5472(2) 0.0641(11) Uani 0.45 1 d D . P E -1
C46 C 0.1639(9) 0.5063(11) 0.5914(8) 0.047(2) Uiso 0.45 1 d D . P E -1
H46A H 0.2083 0.5706 0.6183 0.056 Uiso 0.45 1 calc R . P E -1
H46B H 0.1423 0.4648 0.6342 0.056 Uiso 0.45 1 calc R . P E -1
C56B C 0.8666(8) 0.7601(11) 0.0677(10) 0.060(6) Uiso 0.34 1 d . . P F 1
C57B C 0.9253(11) 0.6790(8) 0.0469(12) 0.056(3) Uiso 0.34 1 d G . P F 1
H57B H 0.8912 0.6104 0.0275 0.067 Uiso 0.34 1 calc R . P F 1
C61A C 1.0340(11) 0.6982(10) 0.0544(12) 0.068(6) Uiso 0.34 1 d G . P F 1
H61A H 1.0742 0.6428 0.0402 0.081 Uiso 0.34 1 calc R . P F 1
C58C C 1.0840(8) 0.7985(12) 0.0829(11) 0.067(3) Uiso 0.34 1 d G . P F 1
H58C H 1.1582 0.8116 0.0880 0.080 Uiso 0.34 1 calc R . P F 1
C60B C 1.0252(11) 0.8796(8) 0.1037(9) 0.048(5) Uiso 0.34 1 d G . P F 1
H60B H 1.0593 0.9482 0.1232 0.058 Uiso 0.34 1 calc R . P F 1
C61B C 0.9165(11) 0.8604(9) 0.0962(8) 0.032(3) Uiso 0.34 1 d G . P F 1
H61B H 0.8763 0.9159 0.1104 0.039 Uiso 0.34 1 calc R . P F 1
C56C C 0.9107(8) 0.7391(11) 0.0503(9) 0.053(5) Uiso 0.33 1 d . . P G 2
C61C C 0.9361(10) 0.6517(10) 0.0008(9) 0.053(5) Uiso 0.33 1 d G . P G 2
H61C H 0.8822 0.6023 -0.0287 0.063 Uiso 0.33 1 calc R . P G 2
C60C C 1.0403(11) 0.6365(10) -0.0056(9) 0.072(6) Uiso 0.33 1 d G . P G 2
H60C H 1.0576 0.5767 -0.0395 0.086 Uiso 0.33 1 calc R . P G 2
C59C C 1.1191(8) 0.7088(13) 0.0375(11) 0.080(7) Uiso 0.33 1 d G . P G 2
H59C H 1.1903 0.6984 0.0331 0.096 Uiso 0.33 1 calc R . P G 2
C60A C 1.0937(10) 0.7962(12) 0.0870(10) 0.067(3) Uiso 0.33 1 d G . P G 2
H60A H 1.1476 0.8456 0.1165 0.080 Uiso 0.33 1 calc R . P G 2
C57C C 0.9895(11) 0.8114(10) 0.0934(9) 0.066(6) Uiso 0.33 1 d G . P G 2
H57C H 0.9722 0.8712 0.1273 0.080 Uiso 0.33 1 calc R . P G 2
C55A C 0.948(3) 0.569(3) 0.012(2) 0.118(11) Uiso 0.33 1 d . . P H 3
H55G H 0.8754 0.5357 -0.0010 0.178 Uiso 0.33 1 calc R . P H 3
H55H H 0.9860 0.5653 -0.0369 0.178 Uiso 0.33 1 calc R . P H 3
H55I H 0.9817 0.5314 0.0511 0.178 Uiso 0.33 1 calc R . P H 3
C56A C 0.9487(13) 0.6788(9) 0.0492(12) 0.056(3) Uiso 0.33 1 d . . P H 3
C58B C 1.0449(10) 0.7389(14) 0.0727(11) 0.064(6) Uiso 0.33 1 d G . P H 3
H58B H 1.1077 0.7082 0.0667 0.077 Uiso 0.33 1 calc R . P H 3
C59B C 1.0493(12) 0.8440(13) 0.1050(11) 0.069(7) Uiso 0.33 1 d G . P H 3
H59B H 1.1151 0.8851 0.1211 0.083 Uiso 0.33 1 calc R . P H 3
C59A C 0.9575(16) 0.8889(9) 0.1138(11) 0.080(8) Uiso 0.33 1 d G . P H 3
H59A H 0.9605 0.9607 0.1359 0.096 Uiso 0.33 1 calc R . P H 3
C58A C 0.8613(12) 0.8287(13) 0.0903(10) 0.053(5) Uiso 0.33 1 d G . P H 3
H58A H 0.7985 0.8594 0.0963 0.064 Uiso 0.33 1 calc R . P H 3
C57A C 0.8569(9) 0.7237(12) 0.0580(11) 0.068(7) Uiso 0.33 1 d G . P H 3
H57A H 0.7911 0.6826 0.0420 0.082 Uiso 0.33 1 calc R . P H 3
C47 C 0.1851(10) 0.5408(7) 0.5833(7) 0.047(2) Uiso 0.55 1 d D . P D 2
H47A H 0.1087 0.5219 0.5859 0.056 Uiso 0.55 1 calc R . P D 2
H47B H 0.2175 0.5558 0.6394 0.056 Uiso 0.55 1 calc R . P D 2
C11A C 0.0025(6) 1.1675(6) 0.2539(5) 0.0313(17) Uiso 0.7 1 d D . P B 1
C55B C 0.801(3) 0.773(3) 0.071(2) 0.110(12) Uiso 0.33 1 d . . P G 2
H55D H 0.8103 0.8391 0.1079 0.164 Uiso 0.33 1 calc R . P G 2
H55E H 0.7620 0.7808 0.0205 0.164 Uiso 0.33 1 calc R . P G 2
H55F H 0.7610 0.7188 0.0961 0.164 Uiso 0.33 1 calc R . P G 2
C55C C 0.7688(17) 0.7326(18) 0.0528(14) 0.053(5) Uiso 0.34 1 d . . P F 1
H55A H 0.7314 0.7926 0.0686 0.080 Uiso 0.34 1 calc R . P F 1
H55B H 0.7541 0.7072 -0.0054 0.080 Uiso 0.34 1 calc R . P F 1
H55C H 0.7455 0.6767 0.0835 0.080 Uiso 0.34 1 calc R . P F 1


_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
Au1A Au2 2.9459(3) . ?
Au1A Cl2A 2.2879(12) . ?
Au1A P1 2.2244(11) . ?
Au2 Cl1 2.2820(11) . ?
Au2 P2 2.2212(12) . ?
Au2 Au1B 3.226(10) . ?
P1 N4 1.706(4) . ?
P1 C22 1.803(5) . ?
P1 C28 1.802(5) . ?
P1 Au1B 2.402(10) . ?
P2 N4 1.693(4) . ?
P2 C34 1.806(5) . ?
P2 C40 1.804(5) . ?
N2 C6 1.329(7) . ?
N2 C10 1.337(7) . ?
N4 C19 1.464(5) . ?
N1 C1 1.339(7) . ?
N1 C5 1.340(7) . ?
N3B C11B 1.337(16) . ?
N3B C15B 1.329(17) . ?
C19 C20 1.381(7) . ?
C19 C18 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C8 C7 1.392(7) . ?
C8 C16 1.482(6) . ?
C8 C9 1.381(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.399(6) . ?
C21 H21 0.9500 . ?
C21 C16 1.386(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(7) . ?
C30 C31 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.391(6) . ?
C6 C5 1.475(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C32 C31 1.374(7) . ?
C33 H33 0.9500 . ?
C33 C28 1.394(7) . ?
C13 H13 0.9496 . ?
C13 C12 1.377(8) . ?
C13 C14B 1.362(16) . ?
C13 C14A 1.351(10) . ?
C34 C39 1.392(7) . ?
C34 C35 1.380(8) . ?
C22 C27 1.390(7) . ?
C22 C23 1.391(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(7) . ?
C12 H12 0.9497 . ?
C12 C11B 1.402(14) . ?
C12 C11A 1.363(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.377(9) . ?
C43 C44 1.365(8) . ?
C40 C41 1.386(7) . ?
C40 C45 1.387(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.377(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.391(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(10) . ?
C36 C35 1.382(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(8) . ?
C11B C10 1.462(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.361(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(9) . ?
C25 H25 0.9500 . ?
C38 H38 0.9500 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.41(3) . ?
C15B H15B 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.391(8) . ?
C31 H31 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(7) . ?
C35 H35 0.9500 . ?
C42 H42 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(7) . ?
C10 C11A 1.512(9) . ?
C44 H44 0.9500 . ?
C49A C53A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C48A 1.489(11) . ?
C53A H53A 0.9500 . ?
C53A C52B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C51B 1.3900 . ?
C51B H51B 0.9500 . ?
C51B C50B 1.3900 . ?
C50B H50B 0.9500 . ?
C50B C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A H50C 0.9500 . ?
C50A C49B 1.33(2) . ?
C50A C51A 1.44(3) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C54A H54A 0.9500 . ?
C54A C49B 1.42(3) . ?
C54A C53B 1.48(3) . ?
C49B C48B 1.48(3) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.36(4) . ?
C53B H53B 0.9500 . ?
C53B C52A 1.20(3) . ?
C52A H52A 0.9500 . ?
N3A C15A 1.335(10) . ?
N3A C11A 1.320(9) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.370(12) . ?
C14A H14A 0.9500 . ?
Au1B Cl2B 2.16(6) . ?
Cl3 C46 1.683(10) . ?
Cl3 C47 1.741(9) . ?
Cl5 C47 1.739(10) . ?
Cl4 C46 1.715(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C56B C57B 1.3900 . ?
C56B C61B 1.3900 . ?
C56B C55C 1.27(2) . ?
C57B H57B 0.9500 . ?
C57B C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C58C 1.3900 . ?
C58C H58C 0.9500 . ?
C58C C60B 1.3900 . ?
C60B H60B 0.9500 . ?
C60B C61B 1.3900 . ?
C61B H61B 0.9500 . ?
C56C C61C 1.3900 . ?
C56C C57C 1.3900 . ?
C56C C55B 1.57(4) . ?
C61C H61C 0.9500 . ?
C61C C60C 1.3900 . ?
C60C H60C 0.9500 . ?
C60C C59C 1.3900 . ?
C59C H59C 0.9500 . ?
C59C C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C57C 1.3900 . ?
C57C H57C 0.9500 . ?
C55A H55G 0.9800 . ?
C55A H55H 0.9800 . ?
C55A H55I 0.9800 . ?
C55A C56A 1.48(3) . ?
C56A C58B 1.3900 . ?
C56A C57A 1.3900 . ?
C58B H58B 0.9500 . ?
C58B C59B 1.3900 . ?
C59B H59B 0.9500 . ?
C59B C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C58A 1.3900 . ?
C58A H58A 0.9500 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C55C H55A 0.9800 . ?
C55C H55B 0.9800 . ?
C55C H55C 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
Cl2A Au1A Au2 95.14(3) . . ?
P1 Au1A Au2 85.34(3) . . ?
P1 Au1A Cl2A 178.96(5) . . ?
Cl1 Au2 Au1A 99.81(3) . . ?
Cl1 Au2 Au1B 107.91(19) . . ?
P2 Au2 Au1A 85.05(3) . . ?
P2 Au2 Cl1 175.13(5) . . ?
P2 Au2 Au1B 76.79(19) . . ?
N4 P1 Au1A 111.80(13) . . ?
N4 P1 C22 104.7(2) . . ?
N4 P1 C28 106.5(2) . . ?
N4 P1 Au1B 103.3(3) . . ?
C22 P1 Au1A 114.69(16) . . ?
C22 P1 Au1B 102.2(3) . . ?
C28 P1 Au1A 112.95(15) . . ?
C28 P1 C22 105.5(2) . . ?
C28 P1 Au1B 132.0(3) . . ?
N4 P2 Au2 111.22(13) . . ?
N4 P2 C34 106.8(2) . . ?
N4 P2 C40 105.4(2) . . ?
C34 P2 Au2 113.63(15) . . ?
C40 P2 Au2 112.49(17) . . ?
C40 P2 C34 106.8(2) . . ?
C6 N2 C10 118.6(4) . . ?
P2 N4 P1 122.3(2) . . ?
C19 N4 P1 118.5(3) . . ?
C19 N4 P2 119.2(3) . . ?
C1 N1 C5 116.8(4) . . ?
C15B N3B C11B 116.3(18) . . ?
C20 C19 N4 120.2(4) . . ?
C20 C19 C18 120.6(4) . . ?
C18 C19 N4 119.1(4) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C7 C8 C16 120.8(4) . . ?
C9 C8 C7 117.0(4) . . ?
C9 C8 C16 122.3(4) . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.5(5) . . ?
C6 C7 H7 120.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C16 121.2(5) . . ?
C16 C21 H21 119.4 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
N2 C6 C7 122.5(5) . . ?
N2 C6 C5 116.9(4) . . ?
C7 C6 C5 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C28 119.8(5) . . ?
C28 C33 H33 120.1 . . ?
C12 C13 H13 120.5 . . ?
C14B C13 H13 118.3 . . ?
C14B C13 C12 113.3(10) . . ?
C14A C13 H13 119.6 . . ?
C14A C13 C12 119.7(6) . . ?
C39 C34 P2 119.7(5) . . ?
C35 C34 P2 121.0(4) . . ?
C35 C34 C39 119.1(5) . . ?
C21 C16 C8 120.5(5) . . ?
C21 C16 C17 118.6(4) . . ?
C17 C16 C8 120.9(4) . . ?
C27 C22 P1 118.0(4) . . ?
C27 C22 C23 120.3(5) . . ?
C23 C22 P1 121.7(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11B 121.6(9) . . ?
C11B C12 H12 116.5 . . ?
C11A C12 C13 119.3(6) . . ?
C11A C12 H12 120.4 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C42 120.8(5) . . ?
C29 C28 P1 121.5(4) . . ?
C29 C28 C33 119.4(4) . . ?
C33 C28 P1 118.9(4) . . ?
C41 C40 P2 121.8(4) . . ?
C41 C40 C45 119.3(5) . . ?
C45 C40 P2 118.9(4) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.9(6) . . ?
C26 C27 H27 120.1 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(6) . . ?
C24 C23 H23 120.5 . . ?
C34 C39 H39 120.5 . . ?
C38 C39 C34 119.0(6) . . ?
C38 C39 H39 120.5 . . ?
C37 C36 H36 120.6 . . ?
C37 C36 C35 118.7(7) . . ?
C35 C36 H36 120.6 . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.1(5) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
N3B C11B C12 122.8(15) . . ?
N3B C11B C10 116.6(12) . . ?
C12 C11B C10 120.5(11) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C13 C14B H14B 118.4 . . ?
C13 C14B C15B 123.2(17) . . ?
C15B C14B H14B 118.4 . . ?
N3B C15B C14B 122(2) . . ?
N3B C15B H15B 119.1 . . ?
C14B C15B H15B 119.1 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(5) . . ?
C42 C41 H41 120.3 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C34 C35 C36 121.4(6) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.9(5) . . ?
C44 C45 H45 119.6 . . ?
N1 C5 C6 116.8(4) . . ?
N1 C5 C4 122.9(5) . . ?
C4 C5 C6 120.3(5) . . ?
N2 C10 C9 121.8(5) . . ?
N2 C10 C11B 116.0(7) . . ?
N2 C10 C11A 116.7(5) . . ?
C9 C10 C11B 120.7(7) . . ?
C9 C10 C11A 121.4(5) . . ?
C43 C44 C45 119.5(6) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C53A C49A C50A 120.0 . . ?
C53A C49A C48A 120.4(6) . . ?
C50A C49A C48A 119.6(6) . . ?
C49A C53A H53A 120.0 . . ?
C49A C53A C52B 120.0 . . ?
C52B C53A H53A 120.0 . . ?
C53A C52B H52B 120.0 . . ?
C51B C52B C53A 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C50A C50B C51B 120.0 . . ?
C50A C50B H50B 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50B C50A C49A 120.0 . . ?
C50B C50A H50A 120.0 . . ?
C49B C50A H50C 119.8 . . ?
C49B C50A C51A 120.4(15) . . ?
C51A C50A H50C 119.8 . . ?
C49A C48A H48A 109.5 . . ?
C49A C48A H48B 109.5 . . ?
C49A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C49B C54A H54A 122.0 . . ?
C49B C54A C53B 115.9(19) . . ?
C53B C54A H54A 122.0 . . ?
C50A C49B C54A 114.3(16) . . ?
C50A C49B C48B 122.8(19) . . ?
C54A C49B C48B 122(2) . . ?
C49B C48B H48D 109.5 . . ?
C49B C48B H48E 109.5 . . ?
C49B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50A C51A H51A 117.8 . . ?
C52A C51A C50A 124(2) . . ?
C52A C51A H51A 117.8 . . ?
C54A C53B H53B 114.8 . . ?
C52A C53B C54A 130(3) . . ?
C52A C53B H53B 114.8 . . ?
C51A C52A H52A 124.0 . . ?
C53B C52A C51A 112(2) . . ?
C53B C52A H52A 124.0 . . ?
C11A N3A C15A 117.9(7) . . ?
N3A C15A H15A 118.2 . . ?
N3A C15A C14A 123.7(9) . . ?
C14A C15A H15A 118.2 . . ?
C13 C14A C15A 117.4(8) . . ?
C13 C14A H14A 121.3 . . ?
C15A C14A H14A 121.3 . . ?
P1 Au1B Au2 76.5(3) . . ?
Cl2B Au1B Au2 101.0(17) . . ?
Cl2B Au1B P1 168.3(18) . . ?
Cl3 C46 Cl4 116.0(8) . . ?
Cl3 C46 H46A 108.3 . . ?
Cl3 C46 H46B 108.3 . . ?
Cl4 C46 H46A 108.3 . . ?
Cl4 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C57B C56B C61B 120.0 . . ?
C55C C56B C57B 113.0(15) . . ?
C55C C56B C61B 126.8(15) . . ?
C56B C57B H57B 120.0 . . ?
C56B C57B C61A 120.0 . . ?
C61A C57B H57B 120.0 . . ?
C57B C61A H61A 120.0 . . ?
C57B C61A C58C 120.0 . . ?
C58C C61A H61A 120.0 . . ?
C61A C58C H58C 120.0 . . ?
C60B C58C C61A 120.0 . . ?
C60B C58C H58C 120.0 . . ?
C58C C60B H60B 120.0 . . ?
C58C C60B C61B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
C60B C61B C56B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C61C C56C C57C 120.0 . . ?
C61C C56C C55B 130.2(18) . . ?
C57C C56C C55B 109.7(18) . . ?
C56C C61C H61C 120.0 . . ?
C56C C61C C60C 120.0 . . ?
C60C C61C H61C 120.0 . . ?
C61C C60C H60C 120.0 . . ?
C61C C60C C59C 120.0 . . ?
C59C C60C H60C 120.0 . . ?
C60C C59C H59C 120.0 . . ?
C60A C59C C60C 120.0 . . ?
C60A C59C H59C 120.0 . . ?
C59C C60A H60A 120.0 . . ?
C59C C60A C57C 120.0 . . ?
C57C C60A H60A 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C60A C57C C56C 120.0 . . ?
C60A C57C H57C 120.0 . . ?
H55G C55A H55H 109.5 . . ?
H55G C55A H55I 109.5 . . ?
H55H C55A H55I 109.5 . . ?
C56A C55A H55G 109.5 . . ?
C56A C55A H55H 109.5 . . ?
C56A C55A H55I 109.5 . . ?
C58B C56A C55A 118.2(18) . . ?
C58B C56A C57A 120.0 . . ?
C57A C56A C55A 121.8(18) . . ?
C56A C58B H58B 120.0 . . ?
C56A C58B C59B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59A C59B C58B 120.0 . . ?
C59A C59B H59B 120.0 . . ?
C59B C59A H59A 120.0 . . ?
C59B C59A C58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
Cl3 C47 H47A 109.7 . . ?
Cl3 C47 H47B 109.7 . . ?
Cl5 C47 Cl3 109.9(6) . . ?
Cl5 C47 H47A 109.7 . . ?
Cl5 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C12 C11A C10 119.6(6) . . ?
N3A C11A C12 121.8(7) . . ?
N3A C11A C10 118.2(6) . . ?
C56C C55B H55D 109.5 . . ?
C56C C55B H55E 109.5 . . ?
C56C C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C56B C55C H55A 109.5 . . ?
C56B C55C H55B 109.5 . . ?
C56B C55C H55C 109.5 . . ?
H55A C55C H55B 109.5 . . ?
H55A C55C H55C 109.5 . . ?
H55B C55C H55C 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
Au1A P1 N4 P2 17.3(3) . . . . ?
Au1A P1 N4 C19 -161.9(3) . . . . ?
Au1A P1 C22 C27 23.7(4) . . . . ?
Au1A P1 C22 C23 -157.9(4) . . . . ?
Au1A P1 C28 C29 -91.3(4) . . . . ?
Au1A P1 C28 C33 83.5(4) . . . . ?
Au2 P2 N4 P1 24.6(3) . . . . ?
Au2 P2 N4 C19 -156.2(3) . . . . ?
Au2 P2 C34 C39 81.3(4) . . . . ?
Au2 P2 C34 C35 -93.7(4) . . . . ?
Au2 P2 C40 C41 -156.1(3) . . . . ?
Au2 P2 C40 C45 24.5(4) . . . . ?
P1 N4 C19 C20 92.0(5) . . . . ?
P1 N4 C19 C18 -86.3(5) . . . . ?
P1 C22 C27 C26 179.9(4) . . . . ?
P1 C22 C23 C24 -179.0(4) . . . . ?
P2 N4 C19 C20 -87.3(5) . . . . ?
P2 N4 C19 C18 94.5(4) . . . . ?
P2 C34 C39 C38 -177.8(4) . . . . ?
P2 C34 C35 C36 177.5(4) . . . . ?
P2 C40 C41 C42 178.2(4) . . . . ?
P2 C40 C45 C44 -179.6(4) . . . . ?
N2 C6 C5 N1 174.0(4) . . . . ?
N2 C6 C5 C4 -5.9(7) . . . . ?
N2 C10 C11A C12 -15.3(9) . . . . ?
N2 C10 C11A N3A 171.1(7) . . . . ?
N4 P1 C22 C27 -99.1(4) . . . . ?
N4 P1 C22 C23 79.3(4) . . . . ?
N4 P1 C28 C29 31.8(4) . . . . ?
N4 P1 C28 C33 -153.4(4) . . . . ?
N4 P2 C34 C39 -155.7(4) . . . . ?
N4 P2 C34 C35 29.3(4) . . . . ?
N4 P2 C40 C41 82.5(4) . . . . ?
N4 P2 C40 C45 -96.9(4) . . . . ?
N4 C19 C20 C21 -177.7(4) . . . . ?
N4 C19 C18 C17 177.3(4) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
N3B C11B C10 N2 -160.0(15) . . . . ?
N3B C11B C10 C9 6(2) . . . . ?
C19 C20 C21 C16 0.6(7) . . . . ?
C19 C18 C17 C16 0.3(7) . . . . ?
C20 C19 C18 C17 -1.0(7) . . . . ?
C20 C21 C16 C8 177.9(4) . . . . ?
C20 C21 C16 C17 -1.2(7) . . . . ?
C8 C7 C6 N2 2.7(7) . . . . ?
C8 C7 C6 C5 -175.6(4) . . . . ?
C8 C9 C10 N2 2.2(9) . . . . ?
C8 C9 C10 C11B -163.3(10) . . . . ?
C8 C9 C10 C11A 177.3(5) . . . . ?
C7 C8 C16 C21 -151.1(5) . . . . ?
C7 C8 C16 C17 28.0(7) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C7 C6 C5 N1 -7.5(7) . . . . ?
C7 C6 C5 C4 172.6(5) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C18 C17 C16 C8 -178.4(4) . . . . ?
C18 C17 C16 C21 0.8(7) . . . . ?
C30 C29 C28 P1 177.6(4) . . . . ?
C30 C29 C28 C33 2.9(7) . . . . ?
C29 C30 C31 C32 -0.9(8) . . . . ?
C6 N2 C10 C9 -2.6(8) . . . . ?
C6 N2 C10 C11B 163.5(10) . . . . ?
C6 N2 C10 C11A -178.0(5) . . . . ?
C32 C33 C28 P1 -176.7(4) . . . . ?
C32 C33 C28 C29 -1.9(7) . . . . ?
C33 C32 C31 C30 1.9(9) . . . . ?
C13 C12 C11B N3B -9(3) . . . . ?
C13 C12 C11B C10 167.3(10) . . . . ?
C13 C12 C11A C10 -173.2(6) . . . . ?
C13 C12 C11A N3A 0.2(11) . . . . ?
C13 C14B C15B N3B 4(4) . . . . ?
C34 P2 N4 P1 -99.8(3) . . . . ?
C34 P2 N4 C19 79.4(4) . . . . ?
C34 P2 C40 C41 -30.8(5) . . . . ?
C34 P2 C40 C45 149.8(4) . . . . ?
C34 C39 C38 C37 0.7(9) . . . . ?
C16 C8 C7 C6 176.8(4) . . . . ?
C16 C8 C9 C10 -179.1(5) . . . . ?
C22 P1 N4 P2 142.1(3) . . . . ?
C22 P1 N4 C19 -37.1(4) . . . . ?
C22 P1 C28 C29 142.7(4) . . . . ?
C22 P1 C28 C33 -42.6(4) . . . . ?
C22 C27 C26 C25 -2.5(8) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C9 C8 C7 C6 -3.0(7) . . . . ?
C9 C8 C16 C21 28.7(7) . . . . ?
C9 C8 C16 C17 -152.2(5) . . . . ?
C9 C10 C11A C12 169.3(6) . . . . ?
C9 C10 C11A N3A -4.3(10) . . . . ?
C12 C13 C14B C15B -10(3) . . . . ?
C12 C13 C14A C15A 5.5(12) . . . . ?
C12 C11B C10 N2 23.7(19) . . . . ?
C12 C11B C10 C9 -170.0(11) . . . . ?
C28 P1 N4 P2 -106.5(3) . . . . ?
C28 P1 N4 C19 74.3(4) . . . . ?
C28 P1 C22 C27 148.7(4) . . . . ?
C28 P1 C22 C23 -32.9(5) . . . . ?
C40 P2 N4 P1 146.9(3) . . . . ?
C40 P2 N4 C19 -33.9(4) . . . . ?
C40 P2 C34 C39 -43.3(5) . . . . ?
C40 P2 C34 C35 141.7(4) . . . . ?
C40 C41 C42 C43 1.3(8) . . . . ?
C40 C45 C44 C43 1.6(9) . . . . ?
C27 C22 C23 C24 -0.7(8) . . . . ?
C27 C26 C25 C24 2.6(9) . . . . ?
C23 C22 C27 C26 1.5(8) . . . . ?
C23 C24 C25 C26 -1.8(9) . . . . ?
C39 C34 C35 C36 2.5(8) . . . . ?
C36 C37 C38 C39 1.6(10) . . . . ?
C1 N1 C5 C6 -178.2(4) . . . . ?
C1 N1 C5 C4 1.7(7) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C11B N3B C15B C14B 0(4) . . . . ?
C37 C36 C35 C34 -0.2(9) . . . . ?
C14B C13 C12 C11B 11.9(17) . . . . ?
C15B N3B C11B C12 2(3) . . . . ?
C15B N3B C11B C10 -174(2) . . . . ?
C41 C40 C45 C44 1.0(8) . . . . ?
C31 C30 C29 C28 -1.5(7) . . . . ?
C31 C32 C33 C28 -0.5(8) . . . . ?
C3 C4 C5 N1 -1.2(8) . . . . ?
C3 C4 C5 C6 178.7(5) . . . . ?
C35 C34 C39 C38 -2.7(8) . . . . ?
C35 C36 C37 C38 -1.9(10) . . . . ?
C42 C43 C44 C45 -2.7(9) . . . . ?
C45 C40 C41 C42 -2.4(7) . . . . ?
C5 N1 C1 C2 -1.3(8) . . . . ?
C10 N2 C6 C7 0.2(7) . . . . ?
C10 N2 C6 C5 178.5(5) . . . . ?
C44 C43 C42 C41 1.3(8) . . . . ?
C49A C53A C52B C51B 0.0 . . . . ?
C53A C49A C50A C50B 0.0 . . . . ?
C53A C52B C51B C50B 0.0 . . . . ?
C52B C51B C50B C50A 0.0 . . . . ?
C51B C50B C50A C49A 0.0 . . . . ?
C50A C49A C53A C52B 0.0 . . . . ?
C50A C51A C52A C53B 9(3) . . . . ?
C48A C49A C53A C52B -178.3(7) . . . . ?
C48A C49A C50A C50B 178.3(7) . . . . ?
C54A C53B C52A C51A -1(4) . . . . ?
C49B C50A C51A C52A -19(3) . . . . ?
C49B C54A C53B C52A 1(4) . . . . ?
C51A C50A C49B C54A 18(2) . . . . ?
C51A C50A C49B C48B -171(2) . . . . ?
C53B C54A C49B C50A -10(3) . . . . ?
C53B C54A C49B C48B 179(2) . . . . ?
N3A C15A C14A C13 -2.3(16) . . . . ?
C15A N3A C11A C12 3.0(14) . . . . ?
C15A N3A C11A C10 176.5(8) . . . . ?
C14A C13 C12 C11A -4.6(10) . . . . ?
Au1B P1 N4 P2 35.5(4) . . . . ?
Au1B P1 N4 C19 -143.7(4) . . . . ?
Au1B P1 C22 C27 8.3(5) . . . . ?
Au1B P1 C22 C23 -173.3(5) . . . . ?
Au1B P1 C28 C29 -94.3(5) . . . . ?
Au1B P1 C28 C33 80.4(5) . . . . ?
C56B C57B C61A C58C 0.0 . . . . ?
C57B C56B C61B C60B 0.0 . . . . ?
C57B C61A C58C C60B 0.0 . . . . ?
C61A C58C C60B C61B 0.0 . . . . ?
C58C C60B C61B C56B 0.0 . . . . ?
C61B C56B C57B C61A 0.0 . . . . ?
C56C C61C C60C C59C 0.0 . . . . ?
C61C C56C C57C C60A 0.0 . . . . ?
C61C C60C C59C C60A 0.0 . . . . ?
C60C C59C C60A C57C 0.0 . . . . ?
C59C C60A C57C C56C 0.0 . . . . ?
C57C C56C C61C C60C 0.0 . . . . ?
C55A C56A C58B C59B 178(2) . . . . ?
C55A C56A C57A C58A -178(2) . . . . ?
C56A C58B C59B C59A 0.0 . . . . ?
C58B C56A C57A C58A 0.0 . . . . ?
C58B C59B C59A C58A 0.0 . . . . ?
C59B C59A C58A C57A 0.0 . . . . ?
C59A C58A C57A C56A 0.0 . . . . ?
C57A C56A C58B C59B 0.0 . . . . ?
C11A N3A C15A C14A -2.0(17) . . . . ?
C55B C56C C61C C60C -178(2) . . . . ?
C55B C56C C57C C60A 178.0(18) . . . . ?
C55C C56B C57B C61A 175.7(18) . . . . ?
C55C C56B C61B C60B -175(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
