# 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_pbts130404
_database_code_depnum_ccdc_archive 'CCDC 1445698'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 N2 P, Br'
_chemical_formula_sum            'C26 H28 Br N2 P'
_chemical_formula_weight         479.38

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.5280(4)
_cell_length_b                   13.9922(5)
_cell_length_c                   17.6494(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.646(2)
_cell_angle_gamma                90.00
_cell_volume                     2607.86(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4190
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.94

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.01
_reflns_number_total             6291
_reflns_number_gt                3900
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0717P)²+0.0000P] 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         6291
_refine_ls_number_parameters     272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7774(3) 0.57699(19) 1.01018(17) 0.0401(6) Uani 1 1 d . . .
C2 C 0.8585(3) 0.6145(2) 0.9767(2) 0.0525(8) Uani 1 1 d . . .
H2 H 0.9349 0.5818 0.9851 0.063 Uiso 1 1 calc R . .
C3 C 0.8299(4) 0.6980(3) 0.9318(2) 0.0623(9) Uani 1 1 d . . .
H3 H 0.8858 0.7217 0.9086 0.075 Uiso 1 1 calc R . .
C4 C 0.7221(4) 0.7468(2) 0.9202(2) 0.0621(9) Uani 1 1 d . . .
H4 H 0.7035 0.8047 0.8896 0.075 Uiso 1 1 calc R . .
C5 C 0.6398(3) 0.7128(2) 0.9527(2) 0.0609(9) Uani 1 1 d . . .
H5 H 0.5644 0.7470 0.9444 0.073 Uiso 1 1 calc R . .
C6 C 0.6673(3) 0.6281(2) 0.9978(2) 0.0504(8) Uani 1 1 d . . .
H6 H 0.6105 0.6048 1.0204 0.061 Uiso 1 1 calc R . .
C7 C 0.7607(3) 0.4740(2) 1.14560(18) 0.0439(7) Uani 1 1 d . . .
C8 C 0.8235(3) 0.5375(2) 1.2100(2) 0.0598(9) Uani 1 1 d . . .
H8 H 0.8879 0.5777 1.2068 0.072 Uiso 1 1 calc R . .
C9 C 0.7937(4) 0.5427(3) 1.2780(2) 0.0712(11) Uani 1 1 d . . .
H9 H 0.8372 0.5869 1.3209 0.085 Uiso 1 1 calc R . .
C10 C 0.7035(4) 0.4858(3) 1.2848(2) 0.0664(10) Uani 1 1 d . . .
H10 H 0.6834 0.4900 1.3319 0.080 Uiso 1 1 calc R . .
C11 C 0.6414(3) 0.4219(2) 1.2227(2) 0.0580(8) Uani 1 1 d . . .
H11 H 0.5780 0.3817 1.2272 0.070 Uiso 1 1 calc R . .
C12 C 0.6697(3) 0.4152(2) 1.15369(19) 0.0489(7) Uani 1 1 d . . .
H12 H 0.6265 0.3700 1.1116 0.059 Uiso 1 1 calc R . .
C13 C 0.6896(3) 0.3870(2) 0.98707(18) 0.0422(7) Uani 1 1 d . . .
H13A H 0.6841 0.3257 1.0135 0.051 Uiso 1 1 calc R . .
H13B H 0.6074 0.4204 0.9712 0.051 Uiso 1 1 calc R . .
C14 C 0.7135(3) 0.36734(18) 0.91116(18) 0.0376(6) Uani 1 1 d . . .
C15 C 0.6451(3) 0.4123(2) 0.8364(2) 0.0470(7) Uani 1 1 d . . .
H15 H 0.5830 0.4586 0.8331 0.056 Uiso 1 1 calc R . .
C16 C 0.6665(3) 0.3903(2) 0.7668(2) 0.0517(8) Uani 1 1 d . . .
H16 H 0.6189 0.4218 0.7161 0.062 Uiso 1 1 calc R . .
C17 C 0.7569(3) 0.32244(19) 0.77012(18) 0.0434(7) Uani 1 1 d . . .
H17 H 0.7706 0.3061 0.7221 0.052 Uiso 1 1 calc R . .
C18 C 0.8262(2) 0.27973(17) 0.84554(16) 0.0335(6) Uani 1 1 d . . .
C19 C 0.8060(2) 0.30092(17) 0.91534(17) 0.0337(6) Uani 1 1 d . . .
H19 H 0.8549 0.2704 0.9663 0.040 Uiso 1 1 calc R . .
C20 C 0.9655(3) 0.19128(17) 0.79359(16) 0.0349(6) Uani 1 1 d . . .
H20 H 0.9429 0.2248 0.7429 0.042 Uiso 1 1 calc R . .
C21 C 0.9768(3) 0.14447(18) 0.91624(17) 0.0407(7) Uani 1 1 d . . .
H21 H 0.9629 0.1405 0.9657 0.049 Uiso 1 1 calc R . .
C22 C 1.0547(3) 0.08921(19) 0.89492(18) 0.0437(7) Uani 1 1 d . . .
H22 H 1.1060 0.0385 0.9267 0.052 Uiso 1 1 calc R . .
C23 C 1.1174(3) 0.0794(2) 0.7722(2) 0.0478(7) Uani 1 1 d . . .
H23A H 1.0723 0.0952 0.7128 0.057 Uiso 1 1 calc R . .
H23B H 1.1205 0.0090 0.7776 0.057 Uiso 1 1 calc R . .
C24 C 1.2508(4) 0.1181(3) 0.8031(3) 0.0737(11) Uani 1 1 d D . .
H24A H 1.2989 0.0920 0.8592 0.088 Uiso 1 1 calc R . .
H24B H 1.2908 0.0930 0.7669 0.088 Uiso 1 1 calc R . .
C25 C 1.2652(4) 0.2203(3) 0.8071(3) 0.0836(12) Uani 1 1 d D . .
H25A H 1.2354 0.2460 0.8484 0.100 Uiso 1 1 calc R . .
H25B H 1.2120 0.2482 0.7526 0.100 Uiso 1 1 calc R . .
C26 C 1.4049(4) 0.2500(3) 0.8311(3) 0.1033(16) Uani 1 1 d . . .
H26A H 1.4529 0.2398 0.8905 0.155 Uiso 1 1 calc R . .
H26B H 1.4085 0.3177 0.8180 0.155 Uiso 1 1 calc R . .
H26C H 1.4416 0.2113 0.8000 0.155 Uiso 1 1 calc R . .
N1 N 0.9206(2) 0.20885(14) 0.85113(13) 0.0327(5) Uani 1 1 d . . .
N2 N 1.0464(2) 0.11950(15) 0.81878(14) 0.0372(5) Uani 1 1 d . . .
P1 P 0.81706(7) 0.46137(5) 1.06232(5) 0.04304(19) Uani 1 1 d . . .
Br1 Br 0.88903(3) 0.16763(2) 0.109410(18) 0.05292(13) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.393(4) . ?
C1 C6 1.396(4) . ?
C1 P1 1.826(3) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.384(4) . ?
C7 C8 1.394(4) . ?
C7 P1 1.839(3) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.352(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.498(4) . ?
C13 P1 1.855(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.387(4) . ?
C14 C19 1.394(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 N1 1.446(3) . ?
C19 H19 0.9500 . ?
C20 N2 1.321(3) . ?
C20 N1 1.334(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.347(4) . ?
C21 N1 1.398(3) . ?
C21 H21 0.9500 . ?
C22 N2 1.376(3) . ?
C22 H22 0.9500 . ?
C23 N2 1.483(3) . ?
C23 C24 1.510(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.438(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.548(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C2 C1 C6 117.6(3) . . ?
C2 C1 P1 118.2(2) . . ?
C6 C1 P1 124.1(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 117.5(3) . . ?
C12 C7 P1 123.4(2) . . ?
C8 C7 P1 118.5(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P1 111.46(18) . . ?
C14 C13 H13A 109.3 . . ?
P1 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
P1 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 118.9(3) . . ?
C15 C14 C13 122.0(2) . . ?
C19 C14 C13 119.1(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 N1 118.7(2) . . ?
C17 C18 N1 119.3(2) . . ?
C18 C19 C14 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
N2 C20 N1 108.7(2) . . ?
N2 C20 H20 125.6 . . ?
N1 C20 H20 125.6 . . ?
C22 C21 N1 106.3(2) . . ?
C22 C21 H21 126.8 . . ?
N1 C21 H21 126.8 . . ?
C21 C22 N2 107.7(2) . . ?
C21 C22 H22 126.2 . . ?
N2 C22 H22 126.2 . . ?
N2 C23 C24 111.9(2) . . ?
N2 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 117.0(3) . . ?
C25 C24 H24A 108.0 . . ?
C23 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
C23 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 C26 111.6(4) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 N1 C21 108.3(2) . . ?
C20 N1 C18 125.8(2) . . ?
C21 N1 C18 125.9(2) . . ?
C20 N2 C22 109.0(2) . . ?
C20 N2 C23 125.0(2) . . ?
C22 N2 C23 126.0(2) . . ?
C1 P1 C7 102.74(12) . . ?
C1 P1 C13 99.79(13) . . ?
C7 P1 C13 101.16(13) . . ?

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
C6 C1 C2 C3 -1.2(5) . . . . ?
P1 C1 C2 C3 175.5(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
P1 C1 C6 C5 -175.7(3) . . . . ?
C12 C7 C8 C9 -1.5(5) . . . . ?
P1 C7 C8 C9 -173.4(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C8 C7 C12 C11 1.5(4) . . . . ?
P1 C7 C12 C11 173.0(2) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
P1 C13 C14 C15 -106.0(3) . . . . ?
P1 C13 C14 C19 74.9(3) . . . . ?
C19 C14 C15 C16 1.2(4) . . . . ?
C13 C14 C15 C16 -177.8(3) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C16 C17 C18 N1 179.8(2) . . . . ?
C17 C18 C19 C14 -0.1(4) . . . . ?
N1 C18 C19 C14 -178.5(2) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
C13 C14 C19 C18 177.8(2) . . . . ?
N1 C21 C22 N2 0.2(3) . . . . ?
N2 C23 C24 C25 -53.3(4) . . . . ?
C23 C24 C25 C26 -174.2(4) . . . . ?
N2 C20 N1 C21 0.1(3) . . . . ?
N2 C20 N1 C18 -177.6(2) . . . . ?
C22 C21 N1 C20 -0.2(3) . . . . ?
C22 C21 N1 C18 177.5(2) . . . . ?
C19 C18 N1 C20 -168.7(2) . . . . ?
C17 C18 N1 C20 12.9(4) . . . . ?
C19 C18 N1 C21 14.0(4) . . . . ?
C17 C18 N1 C21 -164.4(3) . . . . ?
N1 C20 N2 C22 0.1(3) . . . . ?
N1 C20 N2 C23 -179.3(2) . . . . ?
C21 C22 N2 C20 -0.2(3) . . . . ?
C21 C22 N2 C23 179.2(3) . . . . ?
C24 C23 N2 C20 98.7(3) . . . . ?
C24 C23 N2 C22 -80.5(4) . . . . ?
C2 C1 P1 C7 145.8(2) . . . . ?
C6 C1 P1 C7 -37.7(3) . . . . ?
C2 C1 P1 C13 -110.3(2) . . . . ?
C6 C1 P1 C13 66.2(3) . . . . ?
C12 C7 P1 C1 120.2(3) . . . . ?
C8 C7 P1 C1 -68.4(3) . . . . ?
C12 C7 P1 C13 17.4(3) . . . . ?
C8 C7 P1 C13 -171.2(2) . . . . ?
C14 C13 P1 C1 74.1(2) . . . . ?
C14 C13 P1 C7 179.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.065

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 128.0 39.2
2 0.500 0.500 0.500 128.0 39.1
_platon_squeeze_details          
;
The residual electron density was assigned to half a molecule of the
dichloromethane solvent [78/4 = 20 e per asymmetric unit; half a molecule
of C1H2Cl2 would give 21 e].
;
####################################################################### 
# 
# 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_pbts130731
_database_code_depnum_ccdc_archive 'CCDC 1445699'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H78 Br2 Cu2 N4 P2'
_chemical_formula_sum            'C52 H78 Br2 Cu2 N4 P2'
_chemical_formula_weight         1108.02

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   31.369(4)
_cell_length_b                   79.041(12)
_cell_length_c                   12.8063(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     31752(8)
_cell_formula_units_Z            24
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.94

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13824
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4610
_exptl_absorpt_correction_T_max  0.5315
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            102497
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -104
_diffrn_reflns_limit_k_max       104
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         28.04
_reflns_number_total             19155
_reflns_number_gt                17342
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0193P)²+731.0940P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.060(9)
_refine_ls_number_reflns         19155
_refine_ls_number_parameters     806
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54363(17) 0.31510(7) -0.1551(4) 0.0143(11) Uani 1 1 d . B .
C2 C 0.5165(2) 0.31719(8) -0.3171(5) 0.0259(14) Uani 1 1 d . B .
H2 H 0.5152 0.3186 -0.3906 0.031 Uiso 1 1 calc R . .
C3 C 0.48354(19) 0.31420(7) -0.2547(5) 0.0200(12) Uani 1 1 d . B .
H3 H 0.4544 0.3132 -0.2743 0.024 Uiso 1 1 calc R . .
C4 C 0.5965(2) 0.31901(8) -0.2958(5) 0.0281(14) Uani 1 1 d . B .
H4A H 0.6149 0.3242 -0.2420 0.034 Uiso 1 1 calc R . .
H4B H 0.5971 0.3263 -0.3587 0.034 Uiso 1 1 calc R . .
C5 C 0.6137(2) 0.30122(10) -0.3234(6) 0.0378(16) Uani 1 1 d . . .
H5A H 0.6125 0.2944 -0.2587 0.045 Uiso 1 1 calc R A 1
H5B H 0.5933 0.2961 -0.3731 0.045 Uiso 1 1 calc R A 1
C6 C 0.6580(5) 0.2989(2) -0.3692(14) 0.0378(16) Uani 0.50 1 d P B 1
H6A H 0.6588 0.2885 -0.4119 0.045 Uiso 0.50 1 calc PR B 1
H6B H 0.6649 0.3086 -0.4150 0.045 Uiso 0.50 1 calc PR B 1
C7 C 0.6904(6) 0.2977(3) -0.2826(16) 0.057(4) Uani 0.50 1 d P B 1
H7A H 0.6947 0.3089 -0.2515 0.085 Uiso 0.50 1 calc PR B 1
H7B H 0.7175 0.2936 -0.3110 0.085 Uiso 0.50 1 calc PR B 1
H7C H 0.6802 0.2898 -0.2290 0.085 Uiso 0.50 1 calc PR B 1
C6B C 0.6636(5) 0.3049(2) -0.3348(15) 0.0378(16) Uani 0.50 1 d P B 2
H6D H 0.6693 0.3116 -0.3987 0.045 Uiso 0.50 1 calc PR B 2
H6E H 0.6743 0.3113 -0.2737 0.045 Uiso 0.50 1 calc PR B 2
C7B C 0.6848(6) 0.2880(3) -0.3413(17) 0.057(4) Uani 0.50 1 d P B 2
H7D H 0.6834 0.2825 -0.2731 0.085 Uiso 0.50 1 calc PR B 2
H7E H 0.7146 0.2895 -0.3616 0.085 Uiso 0.50 1 calc PR B 2
H7F H 0.6702 0.2811 -0.3935 0.085 Uiso 0.50 1 calc PR B 2
C8 C 0.47620(18) 0.30840(7) -0.0630(4) 0.0170(11) Uani 1 1 d . B .
C9 C 0.49483(19) 0.29875(7) 0.0139(5) 0.0208(12) Uani 1 1 d . . .
H9 H 0.5235 0.2951 0.0069 0.025 Uiso 1 1 calc R . .
C10 C 0.4712(2) 0.29432(8) 0.1025(5) 0.0225(13) Uani 1 1 d . . .
H10 H 0.4840 0.2881 0.1576 0.027 Uiso 1 1 calc R . .
C11 C 0.4290(2) 0.29914(8) 0.1088(6) 0.0266(14) Uani 1 1 d . . .
H11 H 0.4127 0.2960 0.1683 0.032 Uiso 1 1 calc R . .
C12 C 0.40947(19) 0.30858(8) 0.0297(6) 0.0257(14) Uani 1 1 d . . .
C13 C 0.43389(18) 0.31337(7) -0.0569(5) 0.0205(12) Uani 1 1 d . . .
H13 H 0.4216 0.3200 -0.1111 0.025 Uiso 1 1 calc R . .
C14 C 0.3630(2) 0.31351(8) 0.0355(7) 0.0320(16) Uani 1 1 d . . .
H14A H 0.3490 0.3062 0.0880 0.038 Uiso 1 1 calc R . .
H14B H 0.3497 0.3110 -0.0329 0.038 Uiso 1 1 calc R . .
C15 C 0.3662(3) 0.33831(11) 0.2067(6) 0.0418(19) Uani 1 1 d . . .
H15 H 0.3497 0.3486 0.2284 0.050 Uiso 1 1 calc R . .
C16 C 0.4105(4) 0.34318(16) 0.2270(8) 0.070(3) Uani 1 1 d . . .
H16A H 0.4181 0.3529 0.1820 0.084 Uiso 1 1 calc R . .
H16B H 0.4295 0.3336 0.2087 0.084 Uiso 1 1 calc R . .
C17 C 0.4176(4) 0.34802(13) 0.3420(7) 0.063(3) Uani 1 1 d . . .
H17A H 0.4482 0.3505 0.3536 0.075 Uiso 1 1 calc R . .
H17B H 0.4012 0.3584 0.3584 0.075 Uiso 1 1 calc R . .
C18 C 0.4035(4) 0.33371(15) 0.4141(8) 0.079(4) Uani 1 1 d D . .
H18A H 0.4220 0.3237 0.4024 0.095 Uiso 1 1 calc R . .
H18B H 0.4071 0.3373 0.4876 0.095 Uiso 1 1 calc R . .
C19 C 0.3598(3) 0.32898(14) 0.3970(7) 0.0583(18) Uani 1 1 d D . .
H19A H 0.3411 0.3384 0.4187 0.070 Uiso 1 1 calc R . .
H19B H 0.3529 0.3191 0.4415 0.070 Uiso 1 1 calc R . .
C20 C 0.3501(3) 0.32451(14) 0.2827(7) 0.0583(18) Uani 1 1 d . . .
H20A H 0.3189 0.3231 0.2739 0.070 Uiso 1 1 calc R . .
H20B H 0.3638 0.3136 0.2652 0.070 Uiso 1 1 calc R . .
C21 C 0.29268(18) 0.33432(7) 0.0675(6) 0.0227(13) Uani 1 1 d . . .
H21 H 0.2847 0.3234 0.1012 0.027 Uiso 1 1 calc R . .
C22 C 0.2701(2) 0.34844(10) 0.1276(8) 0.0473(17) Uani 1 1 d . . .
H22A H 0.2802 0.3485 0.2009 0.057 Uiso 1 1 calc R . .
H22B H 0.2773 0.3595 0.0960 0.057 Uiso 1 1 calc R . .
C23 C 0.2221(2) 0.34584(10) 0.1254(8) 0.0473(17) Uani 1 1 d . . .
H23A H 0.2150 0.3353 0.1628 0.057 Uiso 1 1 calc R . .
H23B H 0.2081 0.3553 0.1627 0.057 Uiso 1 1 calc R . .
C24 C 0.2049(2) 0.34490(11) 0.0174(10) 0.061(3) Uani 1 1 d . . .
H24A H 0.2087 0.3560 -0.0174 0.074 Uiso 1 1 calc R . .
H24B H 0.1740 0.3424 0.0202 0.074 Uiso 1 1 calc R . .
C25 C 0.2277(2) 0.33106(11) -0.0464(7) 0.0423(19) Uani 1 1 d . . .
H25A H 0.2208 0.3198 -0.0170 0.051 Uiso 1 1 calc R . .
H25B H 0.2175 0.3314 -0.1196 0.051 Uiso 1 1 calc R . .
C26 C 0.2760(2) 0.33384(10) -0.0441(6) 0.0345(16) Uani 1 1 d . . .
H26A H 0.2903 0.3246 -0.0827 0.041 Uiso 1 1 calc R . .
H26B H 0.2829 0.3446 -0.0794 0.041 Uiso 1 1 calc R . .
C27 C 0.4251(2) 0.35585(7) -0.1388(5) 0.0197(12) Uani 1 1 d . . .
C28 C 0.4548(2) 0.35604(8) -0.3016(5) 0.0238(13) Uani 1 1 d . . .
H28 H 0.4572 0.3555 -0.3755 0.029 Uiso 1 1 calc R . .
C29 C 0.4865(2) 0.35839(8) -0.2332(5) 0.0224(12) Uani 1 1 d . . .
H29 H 0.5159 0.3600 -0.2490 0.027 Uiso 1 1 calc R . .
C30 C 0.37606(19) 0.35111(8) -0.2896(5) 0.0255(13) Uani 1 1 d . . .
H30A H 0.3550 0.3494 -0.2330 0.031 Uiso 1 1 calc R . .
H30B H 0.3776 0.3406 -0.3311 0.031 Uiso 1 1 calc R . .
C31 C 0.3609(2) 0.36551(10) -0.3597(6) 0.0337(16) Uani 1 1 d . . .
H31A H 0.3840 0.3684 -0.4092 0.040 Uiso 1 1 calc R . .
H31B H 0.3363 0.3615 -0.4012 0.040 Uiso 1 1 calc R . .
C32 C 0.3479(3) 0.38149(9) -0.3023(6) 0.0390(18) Uani 1 1 d . . .
H32A H 0.3503 0.3912 -0.3509 0.047 Uiso 1 1 calc R . .
H32B H 0.3682 0.3834 -0.2443 0.047 Uiso 1 1 calc R . .
C33 C 0.3030(3) 0.38118(12) -0.2581(8) 0.053(2) Uani 1 1 d . . .
H33A H 0.2825 0.3795 -0.3149 0.079 Uiso 1 1 calc R . .
H33B H 0.2970 0.3920 -0.2232 0.079 Uiso 1 1 calc R . .
H33C H 0.3004 0.3719 -0.2076 0.079 Uiso 1 1 calc R . .
C34 C 0.49178(18) 0.36089(7) -0.0405(5) 0.0159(11) Uani 1 1 d . . .
C35 C 0.4731(2) 0.36881(8) 0.0451(5) 0.0232(13) Uani 1 1 d . . .
H35 H 0.4437 0.3718 0.0440 0.028 Uiso 1 1 calc R . .
C36 C 0.4980(2) 0.37229(9) 0.1323(6) 0.0334(16) Uani 1 1 d . . .
H36 H 0.4856 0.3776 0.1916 0.040 Uiso 1 1 calc R . .
C37 C 0.5409(2) 0.36813(9) 0.1334(5) 0.0316(16) Uani 1 1 d . . .
H37 H 0.5576 0.3710 0.1927 0.038 Uiso 1 1 calc R . .
C38 C 0.55992(19) 0.35984(7) 0.0494(5) 0.0201(12) Uani 1 1 d . . .
C39 C 0.53464(17) 0.35606(7) -0.0382(5) 0.0168(11) Uani 1 1 d . . .
H39 H 0.5467 0.3502 -0.0959 0.020 Uiso 1 1 calc R . .
C40 C 0.60636(18) 0.35482(8) 0.0491(5) 0.0222(13) Uani 1 1 d . . .
H40A H 0.6217 0.3613 0.1034 0.027 Uiso 1 1 calc R . .
H40B H 0.6190 0.3577 -0.0194 0.027 Uiso 1 1 calc R . .
C41 C 0.59461(18) 0.32944(7) 0.2097(5) 0.0177(11) Uani 1 1 d . . .
H41 H 0.5982 0.3405 0.2466 0.021 Uiso 1 1 calc R . .
C42 C 0.6194(2) 0.31579(8) 0.2709(5) 0.0235(13) Uani 1 1 d . . .
H42A H 0.6184 0.3050 0.2320 0.028 Uiso 1 1 calc R . .
H42B H 0.6496 0.3192 0.2774 0.028 Uiso 1 1 calc R . .
C43 C 0.6005(2) 0.31324(9) 0.3790(5) 0.0308(15) Uani 1 1 d . . .
H43A H 0.6161 0.3040 0.4145 0.037 Uiso 1 1 calc R . .
H43B H 0.6048 0.3237 0.4204 0.037 Uiso 1 1 calc R . .
C44 C 0.5535(2) 0.30901(10) 0.3772(6) 0.0362(17) Uani 1 1 d . . .
H44A H 0.5426 0.3082 0.4497 0.043 Uiso 1 1 calc R . .
H44B H 0.5492 0.2979 0.3433 0.043 Uiso 1 1 calc R . .
C45 C 0.5289(2) 0.32249(11) 0.3182(6) 0.0382(17) Uani 1 1 d . . .
H45A H 0.5305 0.3333 0.3569 0.046 Uiso 1 1 calc R . .
H45B H 0.4986 0.3191 0.3132 0.046 Uiso 1 1 calc R . .
C46 C 0.54712(19) 0.32499(9) 0.2081(5) 0.0265(13) Uani 1 1 d . . .
H46A H 0.5430 0.3145 0.1673 0.032 Uiso 1 1 calc R . .
H46B H 0.5312 0.3342 0.1727 0.032 Uiso 1 1 calc R . .
C47 C 0.67199(19) 0.32946(9) 0.0805(5) 0.0273(10) Uani 1 1 d . . .
H47 H 0.6772 0.3181 0.1120 0.033 Uiso 1 1 calc R . .
C48 C 0.69224(19) 0.32899(9) -0.0278(6) 0.0273(10) Uani 1 1 d . . .
H48A H 0.6893 0.3402 -0.0614 0.033 Uiso 1 1 calc R . .
H48B H 0.6772 0.3206 -0.0717 0.033 Uiso 1 1 calc R . .
C49 C 0.7396(2) 0.32428(11) -0.0204(7) 0.043(2) Uani 1 1 d . . .
H49A H 0.7421 0.3124 0.0034 0.052 Uiso 1 1 calc R . .
H49B H 0.7526 0.3251 -0.0907 0.052 Uiso 1 1 calc R . .
C50 C 0.7640(2) 0.33569(11) 0.0542(8) 0.051(2) Uani 1 1 d . . .
H50A H 0.7932 0.3312 0.0631 0.061 Uiso 1 1 calc R . .
H50B H 0.7662 0.3471 0.0234 0.061 Uiso 1 1 calc R . .
C51 C 0.7430(2) 0.33701(9) 0.1600(7) 0.0399(19) Uani 1 1 d . . .
H51A H 0.7587 0.3453 0.2031 0.048 Uiso 1 1 calc R . .
H51B H 0.7445 0.3259 0.1955 0.048 Uiso 1 1 calc R . .
C52 C 0.6963(2) 0.34245(8) 0.1514(6) 0.0292(15) Uani 1 1 d . . .
H52A H 0.6944 0.3539 0.1206 0.035 Uiso 1 1 calc R . .
H52B H 0.6831 0.3428 0.2216 0.035 Uiso 1 1 calc R . .
C53 C 0.80190(17) 0.27121(7) 0.0484(5) 0.0163(11) Uani 1 1 d . . .
C54 C 0.7710(2) 0.27056(10) -0.1097(5) 0.0327(16) Uani 1 1 d . . .
H54 H 0.7678 0.2692 -0.1830 0.039 Uiso 1 1 calc R . .
C55 C 0.7406(2) 0.27507(9) -0.0435(5) 0.0292(14) Uani 1 1 d . . .
H55 H 0.7117 0.2775 -0.0595 0.035 Uiso 1 1 calc R . .
C56 C 0.8492(2) 0.26239(9) -0.0951(5) 0.0276(14) Uani 1 1 d . . .
H56A H 0.8449 0.2580 -0.1668 0.033 Uiso 1 1 calc R . .
H56B H 0.8596 0.2529 -0.0514 0.033 Uiso 1 1 calc R . .
C57 C 0.8823(2) 0.27595(9) -0.0977(6) 0.0327(16) Uani 1 1 d . . .
H57A H 0.8846 0.2812 -0.0278 0.039 Uiso 1 1 calc R . .
H57B H 0.8735 0.2848 -0.1478 0.039 Uiso 1 1 calc R . .
C58 C 0.9254(2) 0.26895(10) -0.1297(6) 0.0303(15) Uani 1 1 d . . .
H58A H 0.9312 0.2585 -0.0895 0.036 Uiso 1 1 calc R . .
H58B H 0.9246 0.2659 -0.2047 0.036 Uiso 1 1 calc R . .
C59 C 0.9614(2) 0.28145(11) -0.1113(7) 0.047(2) Uani 1 1 d . . .
H59A H 0.9566 0.2916 -0.1536 0.070 Uiso 1 1 calc R . .
H59B H 0.9886 0.2763 -0.1312 0.070 Uiso 1 1 calc R . .
H59C H 0.9622 0.2846 -0.0373 0.070 Uiso 1 1 calc R . .
C60 C 0.73740(17) 0.27882(7) 0.1495(5) 0.0151(11) Uani 1 1 d . . .
C61 C 0.75617(18) 0.28841(7) 0.2276(5) 0.0210(12) Uani 1 1 d . . .
H61 H 0.7837 0.2932 0.2176 0.025 Uiso 1 1 calc R . .
C62 C 0.7346(2) 0.29093(8) 0.3196(5) 0.0251(14) Uani 1 1 d . . .
H62 H 0.7475 0.2972 0.3746 0.030 Uiso 1 1 calc R . .
C63 C 0.6936(2) 0.28429(8) 0.3320(5) 0.0234(13) Uani 1 1 d . . .
H63 H 0.6790 0.2859 0.3963 0.028 Uiso 1 1 calc R . .
C64 C 0.67415(18) 0.27549(7) 0.2529(5) 0.0179(11) Uani 1 1 d . . .
C65 C 0.69676(17) 0.27239(7) 0.1611(5) 0.0172(11) Uani 1 1 d . . .
H65 H 0.6843 0.2659 0.1067 0.021 Uiso 1 1 calc R . .
C66 C 0.62873(17) 0.26890(7) 0.2605(5) 0.0182(11) Uani 1 1 d . . .
H66A H 0.6129 0.2730 0.1987 0.022 Uiso 1 1 calc R . .
H66B H 0.6154 0.2741 0.3228 0.022 Uiso 1 1 calc R . .
C67 C 0.56182(17) 0.24563(7) 0.2592(5) 0.0176(11) Uani 1 1 d . . .
H67 H 0.5506 0.2558 0.2967 0.021 Uiso 1 1 calc R . .
C68 C 0.5416(2) 0.22991(8) 0.3075(6) 0.0253(14) Uani 1 1 d . . .
H68A H 0.5483 0.2295 0.3830 0.030 Uiso 1 1 calc R . .
H68B H 0.5535 0.2196 0.2741 0.030 Uiso 1 1 calc R . .
C69 C 0.4931(2) 0.23034(9) 0.2923(6) 0.0327(16) Uani 1 1 d . . .
H69A H 0.4805 0.2199 0.3214 0.039 Uiso 1 1 calc R . .
H69B H 0.4811 0.2400 0.3314 0.039 Uiso 1 1 calc R . .
C70 C 0.4809(2) 0.23187(9) 0.1799(7) 0.040(2) Uani 1 1 d . . .
H70A H 0.4495 0.2327 0.1744 0.048 Uiso 1 1 calc R . .
H70B H 0.4899 0.2215 0.1422 0.048 Uiso 1 1 calc R . .
C71 C 0.5011(2) 0.24726(10) 0.1287(6) 0.0355(17) Uani 1 1 d . . .
H71A H 0.4890 0.2577 0.1594 0.043 Uiso 1 1 calc R . .
H71B H 0.4946 0.2472 0.0530 0.043 Uiso 1 1 calc R . .
C72 C 0.54983(19) 0.24711(9) 0.1449(5) 0.0255(14) Uani 1 1 d . . .
H72A H 0.5623 0.2375 0.1060 0.031 Uiso 1 1 calc R . .
H72B H 0.5621 0.2577 0.1160 0.031 Uiso 1 1 calc R . .
C73 C 0.63538(18) 0.23998(8) 0.4028(5) 0.0203(12) Uani 1 1 d . . .
H73 H 0.6237 0.2284 0.4150 0.024 Uiso 1 1 calc R . .
C74 C 0.6848(3) 0.23852(14) 0.4108(6) 0.0516(12) Uani 1 1 d . . .
H74A H 0.6954 0.2308 0.3558 0.062 Uiso 1 1 calc R . .
H74B H 0.6978 0.2498 0.3990 0.062 Uiso 1 1 calc R . .
C75 C 0.6983(3) 0.23190(14) 0.5173(6) 0.0516(12) Uani 1 1 d . . .
H75A H 0.6877 0.2202 0.5266 0.062 Uiso 1 1 calc R . .
H75B H 0.7298 0.2317 0.5219 0.062 Uiso 1 1 calc R . .
C76 C 0.6806(3) 0.24302(14) 0.6021(6) 0.0516(12) Uani 1 1 d . . .
H76A H 0.6886 0.2382 0.6707 0.062 Uiso 1 1 calc R . .
H76B H 0.6938 0.2544 0.5966 0.062 Uiso 1 1 calc R . .
C77 C 0.6330(3) 0.24490(14) 0.5976(6) 0.0516(12) Uani 1 1 d . . .
H77A H 0.6237 0.2529 0.6526 0.062 Uiso 1 1 calc R . .
H77B H 0.6196 0.2338 0.6118 0.062 Uiso 1 1 calc R . .
C78 C 0.6179(2) 0.25137(11) 0.4916(5) 0.0373(17) Uani 1 1 d . . .
H78A H 0.6278 0.2631 0.4813 0.045 Uiso 1 1 calc R . .
H78B H 0.5863 0.2514 0.4895 0.045 Uiso 1 1 calc R . .
N1 N 0.55279(17) 0.31786(6) -0.2569(4) 0.0213(11) Uani 1 1 d . . .
N2 N 0.50051(15) 0.31281(6) -0.1543(4) 0.0165(10) Uani 1 1 d . . .
N3 N 0.41758(15) 0.35450(6) -0.2439(4) 0.0162(9) Uani 1 1 d . . .
N4 N 0.46805(15) 0.35805(6) -0.1342(4) 0.0150(9) Uani 1 1 d . . .
N5 N 0.80809(16) 0.26818(7) -0.0539(4) 0.0250(12) Uani 1 1 d . . .
N6 N 0.75979(15) 0.27558(6) 0.0545(4) 0.0172(10) Uani 1 1 d . . .
P1 P 0.35134(5) 0.335694(19) 0.06876(12) 0.0178(3) Uani 1 1 d . . .
P2 P 0.61368(5) 0.331904(19) 0.07385(12) 0.0161(3) Uani 1 1 d . B .
P3 P 0.62095(4) 0.245853(18) 0.26890(12) 0.0158(3) Uani 1 1 d . . .
Cu1 Cu 0.58450(2) 0.314172(9) -0.04027(6) 0.01850(15) Uani 1 1 d . . .
Cu2 Cu 0.38190(2) 0.355265(9) -0.03017(6) 0.01895(15) Uani 1 1 d . . .
Cu3 Cu 0.65497(2) 0.228838(9) 0.15778(6) 0.01743(15) Uani 1 1 d . . .
Br1 Br 0.61658(2) 0.286030(9) -0.02129(6) 0.03185(15) Uani 1 1 d . B .
Br2 Br 0.35729(2) 0.383953(9) 0.00525(6) 0.03250(16) Uani 1 1 d . . .
Br3 Br 0.62921(2) 0.199472(8) 0.19026(7) 0.0383(2) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.352(7) . ?
C1 N2 1.365(7) . ?
C1 Cu1 1.952(6) . ?
C2 C3 1.328(9) . ?
C2 N1 1.376(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.396(7) . ?
C3 H3 0.9500 . ?
C4 N1 1.461(8) . ?
C4 C5 1.548(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(17) . ?
C5 C6B 1.599(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.51(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6B C7B 1.49(3) . ?
C6B H6D 0.9900 . ?
C6B H6E 0.9900 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8 C9 1.376(9) . ?
C8 C13 1.386(8) . ?
C8 N2 1.439(7) . ?
C9 C10 1.400(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(9) . ?
C12 C14 1.511(9) . ?
C13 H13 0.9500 . ?
C14 P1 1.841(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.466(13) . ?
C15 C20 1.547(11) . ?
C15 P1 1.839(8) . ?
C15 H15 1.0000 . ?
C16 C17 1.537(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.440(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.522(10) . ?
C21 C22 1.529(9) . ?
C21 P1 1.844(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.523(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.485(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.542(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.531(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N4 1.359(8) . ?
C27 N3 1.372(8) . ?
C27 Cu2 1.943(6) . ?
C28 C29 1.340(9) . ?
C28 N3 1.386(8) . ?
C28 H28 0.9500 . ?
C29 N4 1.395(8) . ?
C29 H29 0.9500 . ?
C30 N3 1.453(7) . ?
C30 C31 1.525(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.517(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.519(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.393(8) . ?
C34 C39 1.398(8) . ?
C34 N4 1.429(7) . ?
C35 C36 1.391(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(8) . ?
C38 C40 1.510(8) . ?
C39 H39 0.9500 . ?
C40 P2 1.853(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.531(8) . ?
C41 C42 1.543(8) . ?
C41 P2 1.850(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.519(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.517(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.533(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(9) . ?
C47 C52 1.568(9) . ?
C47 P2 1.841(6) . ?
C47 H47 1.0000 . ?
C48 C49 1.533(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.521(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.509(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.531(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N5 1.347(8) . ?
C53 N6 1.368(7) . ?
C53 Cu3 1.947(6) 14_655 ?
C54 C55 1.325(10) . ?
C54 N5 1.378(8) . ?
C54 H54 0.9500 . ?
C55 N6 1.391(8) . ?
C55 H55 0.9500 . ?
C56 N5 1.465(7) . ?
C56 C57 1.493(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.519(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.517(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C65 1.380(8) . ?
C60 C61 1.386(8) . ?
C60 N6 1.429(7) . ?
C61 C62 1.373(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.397(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(8) . ?
C64 C66 1.520(8) . ?
C65 H65 0.9500 . ?
C66 P3 1.841(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.517(9) . ?
C67 C68 1.526(8) . ?
C67 P3 1.859(5) . ?
C67 H67 1.0000 . ?
C68 C69 1.536(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.494(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.521(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.542(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.551(9) . ?
C73 C74 1.558(10) . ?
C73 P3 1.833(6) . ?
C73 H73 1.0000 . ?
C74 C75 1.520(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.503(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.501(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.526(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
P1 Cu2 2.2174(16) . ?
P2 Cu1 2.2222(16) . ?
P3 Cu3 2.2299(16) . ?
Cu1 Br1 2.4534(10) . ?
Cu2 Br2 2.4379(10) . ?
Cu3 C53 1.947(6) 14_655 ?
Cu3 Br3 2.4927(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 103.9(5) . . ?
N1 C1 Cu1 126.3(4) . . ?
N2 C1 Cu1 129.8(4) . . ?
C3 C2 N1 108.3(5) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
C2 C3 N2 105.7(5) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
N1 C4 C5 110.5(5) . . ?
N1 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 121.1(9) . . ?
C4 C5 C6B 101.4(8) . . ?
C6 C5 H5A 107.0 . . ?
C4 C5 H5A 107.0 . . ?
C6B C5 H5A 102.4 . . ?
C6 C5 H5B 107.0 . . ?
C4 C5 H5B 107.0 . . ?
C6B C5 H5B 130.4 . . ?
H5A C5 H5B 106.8 . . ?
C7 C6 C5 109.9(14) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7B C6B C5 106.2(13) . . ?
C7B C6B H6D 110.5 . . ?
C5 C6B H6D 110.5 . . ?
C7B C6B H6E 110.5 . . ?
C5 C6B H6E 110.5 . . ?
H6D C6B H6E 108.7 . . ?
C6B C7B H7D 109.5 . . ?
C6B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C6B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C9 C8 C13 121.6(6) . . ?
C9 C8 N2 119.4(5) . . ?
C13 C8 N2 119.0(5) . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 118.6(6) . . ?
C11 C12 C14 121.6(6) . . ?
C13 C12 C14 119.8(6) . . ?
C8 C13 C12 119.5(6) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C14 P1 116.6(5) . . ?
C12 C14 H14A 108.1 . . ?
P1 C14 H14A 108.1 . . ?
C12 C14 H14B 108.1 . . ?
P1 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C20 112.5(7) . . ?
C16 C15 P1 116.2(6) . . ?
C20 C15 P1 116.3(6) . . ?
C16 C15 H15 103.2 . . ?
C20 C15 H15 103.2 . . ?
P1 C15 H15 103.2 . . ?
C15 C16 C17 111.9(9) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 110.7(8) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 112.1(9) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 113.2(8) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C15 111.9(8) . . ?
C19 C20 H20A 109.2 . . ?
C15 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C15 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C26 C21 C22 109.4(6) . . ?
C26 C21 P1 110.7(4) . . ?
C22 C21 P1 114.4(5) . . ?
C26 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
P1 C21 H21 107.3 . . ?
C23 C22 C21 110.5(6) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 112.6(8) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 111.2(7) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 110.3(7) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C21 C26 C25 111.3(6) . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N4 C27 N3 102.9(5) . . ?
N4 C27 Cu2 131.6(5) . . ?
N3 C27 Cu2 125.5(4) . . ?
C29 C28 N3 106.9(6) . . ?
C29 C28 H28 126.6 . . ?
N3 C28 H28 126.6 . . ?
C28 C29 N4 106.4(5) . . ?
C28 C29 H29 126.8 . . ?
N4 C29 H29 126.8 . . ?
N3 C30 C31 112.3(5) . . ?
N3 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N3 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 114.8(6) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 114.7(7) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 120.8(6) . . ?
C35 C34 N4 120.8(5) . . ?
C39 C34 N4 118.4(5) . . ?
C36 C35 C34 118.9(6) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 120.5(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 121.3(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.3(5) . . ?
C37 C38 C40 122.7(6) . . ?
C39 C38 C40 119.1(6) . . ?
C34 C39 C38 120.1(6) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C40 P2 112.1(4) . . ?
C38 C40 H40A 109.2 . . ?
P2 C40 H40A 109.2 . . ?
C38 C40 H40B 109.2 . . ?
P2 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C46 C41 C42 109.7(5) . . ?
C46 C41 P2 109.0(4) . . ?
C42 C41 P2 112.8(4) . . ?
C46 C41 H41 108.4 . . ?
C42 C41 H41 108.4 . . ?
P2 C41 H41 108.4 . . ?
C43 C42 C41 111.0(5) . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 113.3(6) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 110.3(6) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.1(6) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 112.2(6) . . ?
C41 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C41 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C52 109.9(5) . . ?
C48 C47 P2 112.0(5) . . ?
C52 C47 P2 116.1(5) . . ?
C48 C47 H47 106.0 . . ?
C52 C47 H47 106.0 . . ?
P2 C47 H47 106.0 . . ?
C47 C48 C49 110.7(6) . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 112.5(7) . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 112.7(6) . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 111.9(7) . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C47 108.8(6) . . ?
C51 C52 H52A 109.9 . . ?
C47 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C47 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
N5 C53 N6 103.8(5) . . ?
N5 C53 Cu3 126.8(4) . 14_655 ?
N6 C53 Cu3 129.1(4) . 14_655 ?
C55 C54 N5 108.2(6) . . ?
C55 C54 H54 125.9 . . ?
N5 C54 H54 125.9 . . ?
C54 C55 N6 105.9(5) . . ?
C54 C55 H55 127.0 . . ?
N6 C55 H55 127.0 . . ?
N5 C56 C57 113.3(6) . . ?
N5 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
N5 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C56 C57 C58 111.4(6) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 112.5(7) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 121.1(6) . . ?
C65 C60 N6 118.7(5) . . ?
C61 C60 N6 120.3(5) . . ?
C62 C61 C60 119.3(5) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 119.8(6) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 121.0(6) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 119.0(5) . . ?
C63 C64 C66 122.9(6) . . ?
C65 C64 C66 118.1(5) . . ?
C60 C65 C64 119.7(6) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C64 C66 P3 117.8(4) . . ?
C64 C66 H66A 107.8 . . ?
P3 C66 H66A 107.8 . . ?
C64 C66 H66B 107.8 . . ?
P3 C66 H66B 107.8 . . ?
H66A C66 H66B 107.2 . . ?
C72 C67 C68 110.5(5) . . ?
C72 C67 P3 108.1(4) . . ?
C68 C67 P3 113.3(4) . . ?
C72 C67 H67 108.2 . . ?
C68 C67 H67 108.2 . . ?
P3 C67 H67 108.2 . . ?
C67 C68 C69 110.0(5) . . ?
C67 C68 H68A 109.7 . . ?
C69 C68 H68A 109.7 . . ?
C67 C68 H68B 109.7 . . ?
C69 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C70 C69 C68 112.2(6) . . ?
C70 C69 H69A 109.2 . . ?
C68 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
C68 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 C71 111.9(6) . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 C72 110.5(6) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C67 C72 C71 112.1(6) . . ?
C67 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C67 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C78 C73 C74 110.3(6) . . ?
C78 C73 P3 116.8(4) . . ?
C74 C73 P3 109.0(4) . . ?
C78 C73 H73 106.7 . . ?
C74 C73 H73 106.7 . . ?
P3 C73 H73 106.7 . . ?
C75 C74 C73 111.2(7) . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 110.1(8) . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C77 C76 C75 113.4(8) . . ?
C77 C76 H76A 108.9 . . ?
C75 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
C75 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 C78 112.1(7) . . ?
C76 C77 H77A 109.2 . . ?
C78 C77 H77A 109.2 . . ?
C76 C77 H77B 109.2 . . ?
C78 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C77 C78 C73 110.3(7) . . ?
C77 C78 H78A 109.6 . . ?
C73 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
C73 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
C1 N1 C2 111.0(5) . . ?
C1 N1 C4 122.6(5) . . ?
C2 N1 C4 125.9(5) . . ?
C1 N2 C3 111.1(5) . . ?
C1 N2 C8 124.3(5) . . ?
C3 N2 C8 124.4(5) . . ?
C27 N3 C28 111.8(5) . . ?
C27 N3 C30 124.4(5) . . ?
C28 N3 C30 123.8(5) . . ?
C27 N4 C29 112.0(5) . . ?
C27 N4 C34 124.9(5) . . ?
C29 N4 C34 122.9(5) . . ?
C53 N5 C54 111.0(5) . . ?
C53 N5 C56 122.2(5) . . ?
C54 N5 C56 126.8(6) . . ?
C53 N6 C55 111.0(5) . . ?
C53 N6 C60 124.6(5) . . ?
C55 N6 C60 124.1(5) . . ?
C15 P1 C14 106.2(4) . . ?
C15 P1 C21 105.6(3) . . ?
C14 P1 C21 98.0(3) . . ?
C15 P1 Cu2 111.2(2) . . ?
C14 P1 Cu2 116.5(2) . . ?
C21 P1 Cu2 117.9(2) . . ?
C47 P2 C41 105.5(3) . . ?
C47 P2 C40 103.5(3) . . ?
C41 P2 C40 102.9(3) . . ?
C47 P2 Cu1 111.9(2) . . ?
C41 P2 Cu1 114.76(19) . . ?
C40 P2 Cu1 116.9(2) . . ?
C73 P3 C66 105.8(3) . . ?
C73 P3 C67 107.8(3) . . ?
C66 P3 C67 97.9(2) . . ?
C73 P3 Cu3 109.0(2) . . ?
C66 P3 Cu3 119.74(19) . . ?
C67 P3 Cu3 115.4(2) . . ?
C1 Cu1 P2 137.91(17) . . ?
C1 Cu1 Br1 112.21(16) . . ?
P2 Cu1 Br1 109.74(5) . . ?
C27 Cu2 P1 136.66(17) . . ?
C27 Cu2 Br2 109.39(17) . . ?
P1 Cu2 Br2 113.93(5) . . ?
C53 Cu3 P3 142.44(17) 14_655 . ?
C53 Cu3 Br3 110.08(17) 14_655 . ?
P3 Cu3 Br3 107.46(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
N1 C2 C3 N2 -0.8(7) . . . . ?
N1 C4 C5 C6 177.9(9) . . . . ?
N1 C4 C5 C6B -166.1(8) . . . . ?
C4 C5 C6 C7 86.4(16) . . . . ?
C6B C5 C6 C7 46(2) . . . . ?
C6 C5 C6B C7B -45(2) . . . . ?
C4 C5 C6B C7B 169.4(13) . . . . ?
C13 C8 C9 C10 -2.5(9) . . . . ?
N2 C8 C9 C10 -179.5(5) . . . . ?
C8 C9 C10 C11 2.8(9) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
C10 C11 C12 C14 178.6(6) . . . . ?
C9 C8 C13 C12 0.5(9) . . . . ?
N2 C8 C13 C12 177.5(5) . . . . ?
C11 C12 C13 C8 1.2(9) . . . . ?
C14 C12 C13 C8 -178.3(6) . . . . ?
C11 C12 C14 P1 104.6(7) . . . . ?
C13 C12 C14 P1 -76.0(8) . . . . ?
C20 C15 C16 C17 -52.4(13) . . . . ?
P1 C15 C16 C17 170.1(7) . . . . ?
C15 C16 C17 C18 55.4(14) . . . . ?
C16 C17 C18 C19 -56.2(14) . . . . ?
C17 C18 C19 C20 54.3(13) . . . . ?
C18 C19 C20 C15 -50.2(13) . . . . ?
C16 C15 C20 C19 49.2(12) . . . . ?
P1 C15 C20 C19 -173.4(7) . . . . ?
C26 C21 C22 C23 57.2(9) . . . . ?
P1 C21 C22 C23 -177.9(6) . . . . ?
C21 C22 C23 C24 -56.9(10) . . . . ?
C22 C23 C24 C25 55.1(9) . . . . ?
C23 C24 C25 C26 -54.3(10) . . . . ?
C22 C21 C26 C25 -58.2(8) . . . . ?
P1 C21 C26 C25 174.8(5) . . . . ?
C24 C25 C26 C21 56.6(9) . . . . ?
N3 C28 C29 N4 0.7(7) . . . . ?
N3 C30 C31 C32 -71.5(8) . . . . ?
C30 C31 C32 C33 -81.8(8) . . . . ?
C39 C34 C35 C36 1.7(9) . . . . ?
N4 C34 C35 C36 -176.0(6) . . . . ?
C34 C35 C36 C37 0.8(11) . . . . ?
C35 C36 C37 C38 -2.3(12) . . . . ?
C36 C37 C38 C39 1.3(10) . . . . ?
C36 C37 C38 C40 -178.7(7) . . . . ?
C35 C34 C39 C38 -2.8(8) . . . . ?
N4 C34 C39 C38 175.0(5) . . . . ?
C37 C38 C39 C34 1.3(9) . . . . ?
C40 C38 C39 C34 -178.7(5) . . . . ?
C37 C38 C40 P2 103.1(6) . . . . ?
C39 C38 C40 P2 -76.9(6) . . . . ?
C46 C41 C42 C43 -53.9(7) . . . . ?
P2 C41 C42 C43 -175.6(4) . . . . ?
C41 C42 C43 C44 55.4(8) . . . . ?
C42 C43 C44 C45 -55.5(8) . . . . ?
C43 C44 C45 C46 54.9(8) . . . . ?
C42 C41 C46 C45 55.3(7) . . . . ?
P2 C41 C46 C45 179.2(5) . . . . ?
C44 C45 C46 C41 -56.6(8) . . . . ?
C52 C47 C48 C49 58.0(7) . . . . ?
P2 C47 C48 C49 -171.4(5) . . . . ?
C47 C48 C49 C50 -53.8(9) . . . . ?
C48 C49 C50 C51 51.5(9) . . . . ?
C49 C50 C51 C52 -54.0(9) . . . . ?
C50 C51 C52 C47 57.4(8) . . . . ?
C48 C47 C52 C51 -59.7(7) . . . . ?
P2 C47 C52 C51 172.0(5) . . . . ?
N5 C54 C55 N6 0.5(8) . . . . ?
N5 C56 C57 C58 173.8(6) . . . . ?
C56 C57 C58 C59 -168.0(7) . . . . ?
C65 C60 C61 C62 2.8(9) . . . . ?
N6 C60 C61 C62 -178.0(5) . . . . ?
C60 C61 C62 C63 -2.1(9) . . . . ?
C61 C62 C63 C64 -1.1(9) . . . . ?
C62 C63 C64 C65 3.6(9) . . . . ?
C62 C63 C64 C66 -176.4(5) . . . . ?
C61 C60 C65 C64 -0.3(8) . . . . ?
N6 C60 C65 C64 -179.5(5) . . . . ?
C63 C64 C65 C60 -2.9(8) . . . . ?
C66 C64 C65 C60 177.2(5) . . . . ?
C63 C64 C66 P3 -110.8(6) . . . . ?
C65 C64 C66 P3 69.2(6) . . . . ?
C72 C67 C68 C69 -56.1(7) . . . . ?
P3 C67 C68 C69 -177.6(5) . . . . ?
C67 C68 C69 C70 56.6(8) . . . . ?
C68 C69 C70 C71 -55.8(8) . . . . ?
C69 C70 C71 C72 53.7(9) . . . . ?
C68 C67 C72 C71 56.2(7) . . . . ?
P3 C67 C72 C71 -179.3(5) . . . . ?
C70 C71 C72 C67 -54.4(8) . . . . ?
C78 C73 C74 C75 56.3(10) . . . . ?
P3 C73 C74 C75 -174.1(7) . . . . ?
C73 C74 C75 C76 -56.2(11) . . . . ?
C74 C75 C76 C77 56.1(11) . . . . ?
C75 C76 C77 C78 -55.5(12) . . . . ?
C76 C77 C78 C73 53.8(11) . . . . ?
C74 C73 C78 C77 -54.2(8) . . . . ?
P3 C73 C78 C77 -179.5(6) . . . . ?
N2 C1 N1 C2 -0.4(6) . . . . ?
Cu1 C1 N1 C2 178.2(4) . . . . ?
N2 C1 N1 C4 -172.6(5) . . . . ?
Cu1 C1 N1 C4 5.9(8) . . . . ?
C3 C2 N1 C1 0.7(7) . . . . ?
C3 C2 N1 C4 172.7(6) . . . . ?
C5 C4 N1 C1 87.0(7) . . . . ?
C5 C4 N1 C2 -84.1(8) . . . . ?
N1 C1 N2 C3 -0.1(6) . . . . ?
Cu1 C1 N2 C3 -178.6(4) . . . . ?
N1 C1 N2 C8 176.0(5) . . . . ?
Cu1 C1 N2 C8 -2.5(8) . . . . ?
C2 C3 N2 C1 0.6(7) . . . . ?
C2 C3 N2 C8 -175.5(5) . . . . ?
C9 C8 N2 C1 -30.8(8) . . . . ?
C13 C8 N2 C1 152.1(5) . . . . ?
C9 C8 N2 C3 144.8(6) . . . . ?
C13 C8 N2 C3 -32.3(8) . . . . ?
N4 C27 N3 C28 -0.7(6) . . . . ?
Cu2 C27 N3 C28 177.7(4) . . . . ?
N4 C27 N3 C30 176.7(5) . . . . ?
Cu2 C27 N3 C30 -5.0(8) . . . . ?
C29 C28 N3 C27 0.0(7) . . . . ?
C29 C28 N3 C30 -177.4(5) . . . . ?
C31 C30 N3 C27 118.1(7) . . . . ?
C31 C30 N3 C28 -64.8(8) . . . . ?
N3 C27 N4 C29 1.2(6) . . . . ?
Cu2 C27 N4 C29 -177.1(4) . . . . ?
N3 C27 N4 C34 177.0(5) . . . . ?
Cu2 C27 N4 C34 -1.2(8) . . . . ?
C28 C29 N4 C27 -1.2(7) . . . . ?
C28 C29 N4 C34 -177.1(5) . . . . ?
C35 C34 N4 C27 -28.5(8) . . . . ?
C39 C34 N4 C27 153.7(5) . . . . ?
C35 C34 N4 C29 146.9(6) . . . . ?
C39 C34 N4 C29 -30.9(8) . . . . ?
N6 C53 N5 C54 -0.1(7) . . . . ?
Cu3 C53 N5 C54 -175.4(5) 14_655 . . . ?
N6 C53 N5 C56 -177.6(6) . . . . ?
Cu3 C53 N5 C56 7.2(9) 14_655 . . . ?
C55 C54 N5 C53 -0.3(9) . . . . ?
C55 C54 N5 C56 177.0(7) . . . . ?
C57 C56 N5 C53 -73.8(8) . . . . ?
C57 C56 N5 C54 109.1(8) . . . . ?
N5 C53 N6 C55 0.4(7) . . . . ?
Cu3 C53 N6 C55 175.6(5) 14_655 . . . ?
N5 C53 N6 C60 175.4(5) . . . . ?
Cu3 C53 N6 C60 -9.5(8) 14_655 . . . ?
C54 C55 N6 C53 -0.6(8) . . . . ?
C54 C55 N6 C60 -175.6(6) . . . . ?
C65 C60 N6 C53 -137.6(6) . . . . ?
C61 C60 N6 C53 43.2(8) . . . . ?
C65 C60 N6 C55 36.7(8) . . . . ?
C61 C60 N6 C55 -142.5(6) . . . . ?
C16 C15 P1 C14 88.7(8) . . . . ?
C20 C15 P1 C14 -47.2(8) . . . . ?
C16 C15 P1 C21 -167.9(7) . . . . ?
C20 C15 P1 C21 56.2(8) . . . . ?
C16 C15 P1 Cu2 -39.0(8) . . . . ?
C20 C15 P1 Cu2 -174.9(6) . . . . ?
C12 C14 P1 C15 -70.0(7) . . . . ?
C12 C14 P1 C21 -178.8(6) . . . . ?
C12 C14 P1 Cu2 54.4(7) . . . . ?
C26 C21 P1 C15 174.5(5) . . . . ?
C22 C21 P1 C15 50.3(7) . . . . ?
C26 C21 P1 C14 -76.1(5) . . . . ?
C22 C21 P1 C14 159.7(6) . . . . ?
C26 C21 P1 Cu2 49.6(5) . . . . ?
C22 C21 P1 Cu2 -74.5(6) . . . . ?
C48 C47 P2 C41 172.9(5) . . . . ?
C52 C47 P2 C41 -59.7(6) . . . . ?
C48 C47 P2 C40 -79.3(5) . . . . ?
C52 C47 P2 C40 48.0(6) . . . . ?
C48 C47 P2 Cu1 47.5(5) . . . . ?
C52 C47 P2 Cu1 174.8(4) . . . . ?
C46 C41 P2 C47 -160.0(4) . . . . ?
C42 C41 P2 C47 -37.9(5) . . . . ?
C46 C41 P2 C40 91.8(4) . . . . ?
C42 C41 P2 C40 -146.1(4) . . . . ?
C46 C41 P2 Cu1 -36.4(4) . . . . ?
C42 C41 P2 Cu1 85.7(4) . . . . ?
C38 C40 P2 C47 -175.4(5) . . . . ?
C38 C40 P2 C41 -65.7(5) . . . . ?
C38 C40 P2 Cu1 61.1(5) . . . . ?
C78 C73 P3 C66 45.0(5) . . . . ?
C74 C73 P3 C66 -80.9(6) . . . . ?
C78 C73 P3 C67 -59.0(5) . . . . ?
C74 C73 P3 C67 175.1(5) . . . . ?
C78 C73 P3 Cu3 175.0(4) . . . . ?
C74 C73 P3 Cu3 49.1(6) . . . . ?
C64 C66 P3 C73 75.6(5) . . . . ?
C64 C66 P3 C67 -173.3(5) . . . . ?
C64 C66 P3 Cu3 -47.9(5) . . . . ?
C72 C67 P3 C73 -169.2(4) . . . . ?
C68 C67 P3 C73 -46.4(5) . . . . ?
C72 C67 P3 C66 81.3(5) . . . . ?
C68 C67 P3 C66 -155.8(5) . . . . ?
C72 C67 P3 Cu3 -47.1(5) . . . . ?
C68 C67 P3 Cu3 75.8(5) . . . . ?
N1 C1 Cu1 P2 90.5(5) . . . . ?
N2 C1 Cu1 P2 -91.3(5) . . . . ?
N1 C1 Cu1 Br1 -84.7(5) . . . . ?
N2 C1 Cu1 Br1 93.5(5) . . . . ?
C47 P2 Cu1 C1 -131.7(3) . . . . ?
C41 P2 Cu1 C1 108.1(3) . . . . ?
C40 P2 Cu1 C1 -12.6(4) . . . . ?
C47 P2 Cu1 Br1 43.5(2) . . . . ?
C41 P2 Cu1 Br1 -76.6(2) . . . . ?
C40 P2 Cu1 Br1 162.7(2) . . . . ?
N4 C27 Cu2 P1 -91.1(6) . . . . ?
N3 C27 Cu2 P1 91.0(5) . . . . ?
N4 C27 Cu2 Br2 87.3(5) . . . . ?
N3 C27 Cu2 Br2 -90.6(5) . . . . ?
C15 P1 Cu2 C27 112.6(4) . . . . ?
C14 P1 Cu2 C27 -9.3(4) . . . . ?
C21 P1 Cu2 C27 -125.4(4) . . . . ?
C15 P1 Cu2 Br2 -65.8(3) . . . . ?
C14 P1 Cu2 Br2 172.4(3) . . . . ?
C21 P1 Cu2 Br2 56.2(3) . . . . ?
C73 P3 Cu3 C53 -114.8(3) . . . 14_655 ?
C66 P3 Cu3 C53 7.1(4) . . . 14_655 ?
C67 P3 Cu3 C53 123.6(3) . . . 14_655 ?
C73 P3 Cu3 Br3 63.0(2) . . . . ?
C66 P3 Cu3 Br3 -175.1(2) . . . . ?
C67 P3 Cu3 Br3 -58.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.04
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_pbts130828
_database_code_depnum_ccdc_archive 'CCDC 1445700'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H70 Br2 Cu2 N4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H74 Br2 Cl4 Cu2 N4 P2'
_chemical_formula_weight         1173.73
_chemical_absolute_configuration ad

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   11.1931(5)
_cell_length_b                   16.2112(4)
_cell_length_c                   17.2184(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.908(2)
_cell_angle_gamma                90.00
_cell_volume                     2989.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12055
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48813
_exptl_absorpt_correction_T_max  0.54050
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18844
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         27.47
_reflns_number_total             12499
_reflns_number_gt                8992
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_number_reflns         12499
_refine_ls_number_parameters     519
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4956(7) 0.0349(3) 0.3879(3) 0.0352(15) Uani 1 1 d . . .
C2 C 0.4641(8) 0.1458(4) 0.4599(4) 0.0489(18) Uani 1 1 d . . .
H2 H 0.4809 0.1886 0.4993 0.059 Uiso 1 1 calc R . .
C3 C 0.3578(8) 0.1325(4) 0.4037(5) 0.0516(19) Uani 1 1 d . . .
H3 H 0.2828 0.1633 0.3949 0.062 Uiso 1 1 calc R . .
C4 C 0.2789(6) 0.0226(3) 0.2986(4) 0.0303(13) Uani 1 1 d . . .
C5 C 0.2663(6) -0.0619(4) 0.3034(4) 0.0339(13) Uani 1 1 d . . .
H5 H 0.3238 -0.0931 0.3443 0.041 Uiso 1 1 calc R . .
C6 C 0.1677(6) -0.0997(4) 0.2470(4) 0.0397(16) Uani 1 1 d . . .
H6 H 0.1551 -0.1573 0.2511 0.048 Uiso 1 1 calc R . .
C7 C 0.0881(6) -0.0559(4) 0.1856(4) 0.0426(16) Uani 1 1 d . . .
H7 H 0.0237 -0.0838 0.1460 0.051 Uiso 1 1 calc R . .
C8 C 0.1008(6) 0.0304(4) 0.1803(4) 0.0361(14) Uani 1 1 d . . .
C9 C 0.1982(6) 0.0686(4) 0.2387(4) 0.0321(14) Uani 1 1 d . . .
H9 H 0.2090 0.1267 0.2371 0.039 Uiso 1 1 calc R . .
C10 C 0.0113(6) 0.0781(4) 0.1141(4) 0.0394(15) Uani 1 1 d . . .
H10A H -0.0364 0.1148 0.1403 0.047 Uiso 1 1 calc R . .
H10B H -0.0491 0.0381 0.0810 0.047 Uiso 1 1 calc R . .
C11 C 0.1104(6) 0.0676(4) -0.0280(4) 0.0347(14) Uani 1 1 d . . .
C12 C 0.2091(6) 0.0097(4) 0.0248(4) 0.0400(15) Uani 1 1 d . . .
H12A H 0.2493 -0.0212 -0.0097 0.060 Uiso 1 1 calc R . .
H12B H 0.1692 -0.0289 0.0533 0.060 Uiso 1 1 calc R . .
H12C H 0.2721 0.0421 0.0645 0.060 Uiso 1 1 calc R . .
C13 C -0.0009(8) 0.0139(5) -0.0778(5) 0.060(2) Uani 1 1 d . . .
H13A H -0.0625 0.0492 -0.1153 0.090 Uiso 1 1 calc R . .
H13B H -0.0399 -0.0137 -0.0407 0.090 Uiso 1 1 calc R . .
H13C H 0.0297 -0.0276 -0.1087 0.090 Uiso 1 1 calc R . .
C14 C 0.1663(7) 0.1129(4) -0.0844(4) 0.0446(16) Uani 1 1 d . . .
H14A H 0.2412 0.1424 -0.0529 0.067 Uiso 1 1 calc R . .
H14B H 0.1055 0.1525 -0.1163 0.067 Uiso 1 1 calc R . .
H14C H 0.1890 0.0736 -0.1209 0.067 Uiso 1 1 calc R . .
C15 C -0.0820(6) 0.2006(4) -0.0084(4) 0.0395(15) Uani 1 1 d . . .
C16 C -0.2024(6) 0.1496(4) -0.0228(5) 0.0515(11) Uani 1 1 d . . .
H16A H -0.2697 0.1759 -0.0651 0.077 Uiso 1 1 calc R . .
H16B H -0.2260 0.1466 0.0276 0.077 Uiso 1 1 calc R . .
H16C H -0.1882 0.0938 -0.0401 0.077 Uiso 1 1 calc R . .
C17 C -0.0768(6) 0.2359(4) -0.0891(5) 0.0515(11) Uani 1 1 d . . .
H17A H -0.1359 0.2818 -0.1047 0.077 Uiso 1 1 calc R . .
H17B H -0.0990 0.1929 -0.1309 0.077 Uiso 1 1 calc R . .
H17C H 0.0078 0.2558 -0.0839 0.077 Uiso 1 1 calc R . .
C18 C -0.0841(7) 0.2732(4) 0.0497(5) 0.0515(11) Uani 1 1 d . . .
H18A H -0.0095 0.3074 0.0564 0.077 Uiso 1 1 calc R . .
H18B H -0.0851 0.2514 0.1026 0.077 Uiso 1 1 calc R . .
H18C H -0.1589 0.3067 0.0269 0.077 Uiso 1 1 calc R . .
C19 C 0.6728(12) 0.0782(8) 0.5043(8) 0.120(2) Uani 1 1 d . . .
H19A H 0.6728 0.0868 0.5612 0.144 Uiso 1 1 calc R . .
H19B H 0.7024 0.0214 0.4997 0.144 Uiso 1 1 calc R . .
C20 C 0.7582(11) 0.1367(9) 0.4846(8) 0.120(2) Uani 1 1 d . . .
H20A H 0.7188 0.1919 0.4762 0.144 Uiso 1 1 calc R . .
H20B H 0.7737 0.1198 0.4331 0.144 Uiso 1 1 calc R . .
C21 C 0.8796(11) 0.1419(8) 0.5495(8) 0.120(2) Uani 1 1 d D . .
H21A H 0.9399 0.1682 0.5250 0.144 Uiso 1 1 calc R . .
H21B H 0.8675 0.1806 0.5910 0.144 Uiso 1 1 calc R . .
C22 C 0.9401(12) 0.0686(7) 0.5924(8) 0.120(2) Uani 1 1 d D . .
H22A H 0.8772 0.0329 0.6047 0.180 Uiso 1 1 calc R . .
H22B H 1.0020 0.0850 0.6430 0.180 Uiso 1 1 calc R . .
H22C H 0.9817 0.0385 0.5582 0.180 Uiso 1 1 calc R . .
C23 C 0.3632(6) 0.2392(3) 0.1958(3) 0.0293(13) Uani 1 1 d . . .
C24 C 0.4787(6) 0.2850(4) 0.3195(4) 0.0380(15) Uani 1 1 d . . .
H24 H 0.5008 0.3148 0.3692 0.046 Uiso 1 1 calc R . .
C25 C 0.5538(6) 0.2354(4) 0.2927(3) 0.0350(14) Uani 1 1 d . . .
H25 H 0.6381 0.2215 0.3197 0.042 Uiso 1 1 calc R . .
C26 C 0.5224(6) 0.1490(4) 0.1677(3) 0.0294(13) Uani 1 1 d . . .
C27 C 0.4917(5) 0.1590(4) 0.0841(3) 0.0285(12) Uani 1 1 d . . .
H27 H 0.4460 0.2060 0.0587 0.034 Uiso 1 1 calc R . .
C28 C 0.5294(6) 0.0987(4) 0.0380(4) 0.0302(13) Uani 1 1 d . . .
H28 H 0.5097 0.1048 -0.0192 0.036 Uiso 1 1 calc R . .
C29 C 0.5936(6) 0.0315(3) 0.0745(4) 0.0322(14) Uani 1 1 d . . .
H29 H 0.6158 -0.0095 0.0418 0.039 Uiso 1 1 calc R . .
C30 C 0.6288(5) 0.0205(3) 0.1597(3) 0.0279(12) Uani 1 1 d . . .
C31 C 0.5918(6) 0.0813(3) 0.2056(4) 0.0321(14) Uani 1 1 d . . .
H31 H 0.6141 0.0763 0.2630 0.039 Uiso 1 1 calc R . .
C32 C 0.7062(6) -0.0526(3) 0.1966(4) 0.0322(13) Uani 1 1 d . . .
H32A H 0.7897 -0.0321 0.2279 0.039 Uiso 1 1 calc R . .
H32B H 0.7180 -0.0868 0.1517 0.039 Uiso 1 1 calc R . .
C33 C 0.5243(6) -0.1871(3) 0.1941(4) 0.0323(14) Uani 1 1 d . . .
C34 C 0.4287(6) -0.1276(4) 0.1424(4) 0.0407(16) Uani 1 1 d . . .
H34A H 0.3526 -0.1579 0.1144 0.061 Uiso 1 1 calc R . .
H34B H 0.4631 -0.1014 0.1023 0.061 Uiso 1 1 calc R . .
H34C H 0.4088 -0.0852 0.1773 0.061 Uiso 1 1 calc R . .
C35 C 0.5733(7) -0.2432(4) 0.1368(4) 0.0475(18) Uani 1 1 d . . .
H35A H 0.5028 -0.2711 0.0984 0.071 Uiso 1 1 calc R . .
H35B H 0.6305 -0.2845 0.1691 0.071 Uiso 1 1 calc R . .
H35C H 0.6176 -0.2095 0.1068 0.071 Uiso 1 1 calc R . .
C36 C 0.4607(6) -0.2407(4) 0.2438(4) 0.0395(15) Uani 1 1 d . . .
H36A H 0.4323 -0.2057 0.2813 0.059 Uiso 1 1 calc R . .
H36B H 0.5203 -0.2815 0.2747 0.059 Uiso 1 1 calc R . .
H36C H 0.3890 -0.2691 0.2071 0.059 Uiso 1 1 calc R . .
C37 C 0.7955(6) -0.1840(4) 0.3112(4) 0.0359(15) Uani 1 1 d . . .
C38 C 0.8717(6) -0.2055(4) 0.2544(4) 0.0455(17) Uani 1 1 d . . .
H38A H 0.9097 -0.1553 0.2404 0.068 Uiso 1 1 calc R . .
H38B H 0.8173 -0.2304 0.2048 0.068 Uiso 1 1 calc R . .
H38C H 0.9375 -0.2447 0.2811 0.068 Uiso 1 1 calc R . .
C39 C 0.7614(7) -0.2621(5) 0.3511(5) 0.0536(19) Uani 1 1 d . . .
H39A H 0.7186 -0.3013 0.3088 0.080 Uiso 1 1 calc R . .
H39B H 0.7062 -0.2472 0.3839 0.080 Uiso 1 1 calc R . .
H39C H 0.8377 -0.2874 0.3859 0.080 Uiso 1 1 calc R . .
C40 C 0.8718(7) -0.1293(5) 0.3814(5) 0.062(2) Uani 1 1 d . . .
H40A H 0.9499 -0.1574 0.4097 0.092 Uiso 1 1 calc R . .
H40B H 0.8233 -0.1190 0.4195 0.092 Uiso 1 1 calc R . .
H40C H 0.8909 -0.0767 0.3596 0.092 Uiso 1 1 calc R . .
C41 C 0.2534(7) 0.3282(4) 0.2723(4) 0.0477(18) Uani 1 1 d . . .
H41A H 0.1776 0.2978 0.2418 0.057 Uiso 1 1 calc R . .
H41B H 0.2568 0.3274 0.3304 0.057 Uiso 1 1 calc R . .
C42 C 0.2431(9) 0.4139(5) 0.2440(5) 0.065(2) Uani 1 1 d . . .
H42A H 0.2479 0.4146 0.1875 0.078 Uiso 1 1 calc R . .
H42B H 0.1597 0.4350 0.2431 0.078 Uiso 1 1 calc R . .
C43 C 0.3364(11) 0.4694(5) 0.2918(6) 0.089(2) Uani 1 1 d . . .
H43A H 0.4190 0.4527 0.2870 0.107 Uiso 1 1 calc R . .
H43B H 0.3389 0.4639 0.3495 0.107 Uiso 1 1 calc R . .
C44 C 0.3131(11) 0.5621(6) 0.2661(6) 0.089(2) Uani 1 1 d . . .
H44A H 0.3168 0.5689 0.2103 0.133 Uiso 1 1 calc R . .
H44B H 0.3773 0.5964 0.3027 0.133 Uiso 1 1 calc R . .
H44C H 0.2306 0.5789 0.2693 0.133 Uiso 1 1 calc R . .
C45 C 0.5323(8) 0.4091(5) 0.1516(5) 0.064(2) Uani 1 1 d . . .
H45A H 0.5474 0.3794 0.2038 0.077 Uiso 1 1 calc R . .
H45B H 0.4430 0.4025 0.1211 0.077 Uiso 1 1 calc R . .
C46 C 0.6808(9) 0.4605(6) 0.4739(6) 0.079(3) Uani 1 1 d . . .
H46A H 0.5957 0.4460 0.4757 0.095 Uiso 1 1 calc R . .
H46B H 0.7195 0.4956 0.5216 0.095 Uiso 1 1 calc R . .
N1 N 0.5454(6) 0.0869(3) 0.4510(3) 0.0440(14) Uani 1 1 d . . .
N2 N 0.3772(5) 0.0633(3) 0.3591(3) 0.0339(12) Uani 1 1 d . . .
N3 N 0.3645(5) 0.2851(3) 0.2624(3) 0.0344(12) Uani 1 1 d . . .
N4 N 0.4808(5) 0.2082(3) 0.2158(3) 0.0283(11) Uani 1 1 d . . .
P1 P 0.06734(14) 0.14218(9) 0.04341(10) 0.0294(3) Uani 1 1 d . . .
P2 P 0.64859(14) -0.12219(8) 0.26510(9) 0.0268(3) Uani 1 1 d . . .
Cu1 Cu 0.57327(7) -0.06411(4) 0.35859(4) 0.03039(17) Uani 1 1 d . . .
Cu2 Cu 0.22677(7) 0.22788(4) 0.09677(4) 0.02928(17) Uani 1 1 d . . .
Br1 Br 0.59381(7) -0.14987(4) 0.48223(4) 0.04874(19) Uani 1 1 d . . .
Br2 Br 0.23092(6) 0.34826(4) 0.00845(4) 0.03849(16) Uani 1 1 d . . .
Cl1 Cl 0.5655(4) 0.51448(16) 0.17079(17) 0.1054(11) Uani 1 1 d . . .
Cl2 Cl 0.6248(3) 0.36559(18) 0.09563(18) 0.0974(9) Uani 1 1 d . . .
Cl3 Cl 0.6694(5) 0.5141(3) 0.3910(3) 0.1613(18) Uani 1 1 d . . .
Cl4 Cl 0.7713(3) 0.3666(3) 0.4816(2) 0.1438(16) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N2 1.354(8) . ?
C1 N1 1.360(8) . ?
C1 Cu1 1.960(6) . ?
C2 C3 1.315(11) . ?
C2 N1 1.358(9) . ?
C2 H2 0.9500 . ?
C3 N2 1.411(8) . ?
C3 H3 0.9500 . ?
C4 C9 1.377(8) . ?
C4 C5 1.381(8) . ?
C4 N2 1.438(8) . ?
C5 C6 1.383(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(9) . ?
C8 C10 1.496(9) . ?
C9 H9 0.9500 . ?
C10 P1 1.844(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.492(9) . ?
C11 C12 1.532(9) . ?
C11 C13 1.557(9) . ?
C11 P1 1.884(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.520(10) . ?
C15 C16 1.539(9) . ?
C15 C18 1.549(10) . ?
C15 P1 1.903(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.455(16) . ?
C19 N1 1.460(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.490(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.458(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N4 1.357(8) . ?
C23 N3 1.364(7) . ?
C23 Cu2 1.938(6) . ?
C24 C25 1.339(9) . ?
C24 N3 1.368(8) . ?
C24 H24 0.9500 . ?
C25 N4 1.409(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(8) . ?
C26 C31 1.392(9) . ?
C26 N4 1.431(7) . ?
C27 C28 1.400(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.354(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(8) . ?
C30 C32 1.497(8) . ?
C31 H31 0.9500 . ?
C32 P2 1.876(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(9) . ?
C33 C36 1.531(9) . ?
C33 C35 1.554(9) . ?
C33 P2 1.885(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.515(10) . ?
C37 C39 1.540(9) . ?
C37 C40 1.541(10) . ?
C37 P2 1.891(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.465(11) . ?
C41 N3 1.479(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.440(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.567(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 Cl2 1.754(9) . ?
C45 Cl1 1.759(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 Cl3 1.644(11) . ?
C46 Cl4 1.812(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
P1 Cu2 2.2371(16) . ?
P2 Cu1 2.2313(17) . ?
Cu1 Br1 2.4966(9) . ?
Cu2 Br2 2.4829(9) . ?

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
N2 C1 N1 102.2(5) . . ?
N2 C1 Cu1 130.2(4) . . ?
N1 C1 Cu1 127.2(5) . . ?
C3 C2 N1 107.1(6) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.4(7) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C9 C4 C5 121.8(6) . . ?
C9 C4 N2 119.4(5) . . ?
C5 C4 N2 118.8(5) . . ?
C4 C5 C6 118.1(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 117.8(6) . . ?
C9 C8 C10 122.0(6) . . ?
C7 C8 C10 120.2(6) . . ?
C4 C9 C8 120.2(6) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C10 P1 120.9(5) . . ?
C8 C10 H10A 107.1 . . ?
P1 C10 H10A 107.1 . . ?
C8 C10 H10B 107.1 . . ?
P1 C10 H10B 107.1 . . ?
H10A C10 H10B 106.8 . . ?
C14 C11 C12 108.7(6) . . ?
C14 C11 C13 109.7(6) . . ?
C12 C11 C13 107.9(5) . . ?
C14 C11 P1 110.1(4) . . ?
C12 C11 P1 106.5(4) . . ?
C13 C11 P1 113.7(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 108.6(6) . . ?
C17 C15 C18 108.5(6) . . ?
C16 C15 C18 109.6(6) . . ?
C17 C15 P1 110.7(5) . . ?
C16 C15 P1 114.6(4) . . ?
C18 C15 P1 104.6(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 112.2(10) . . ?
C20 C19 H19A 109.2 . . ?
N1 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
N1 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 112.4(11) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 121.4(12) . . ?
C22 C21 H21A 107.0 . . ?
C20 C21 H21A 107.0 . . ?
C22 C21 H21B 107.0 . . ?
C20 C21 H21B 107.0 . . ?
H21A C21 H21B 106.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 N3 102.5(5) . . ?
N4 C23 Cu2 130.3(4) . . ?
N3 C23 Cu2 127.2(5) . . ?
C25 C24 N3 107.6(5) . . ?
C25 C24 H24 126.2 . . ?
N3 C24 H24 126.2 . . ?
C24 C25 N4 105.2(5) . . ?
C24 C25 H25 127.4 . . ?
N4 C25 H25 127.4 . . ?
C27 C26 C31 121.0(5) . . ?
C27 C26 N4 119.8(5) . . ?
C31 C26 N4 119.2(5) . . ?
C26 C27 C28 118.7(5) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 122.1(5) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 117.3(5) . . ?
C31 C30 C32 123.2(5) . . ?
C29 C30 C32 119.5(5) . . ?
C26 C31 C30 120.4(5) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C32 P2 118.7(4) . . ?
C30 C32 H32A 107.6 . . ?
P2 C32 H32A 107.6 . . ?
C30 C32 H32B 107.6 . . ?
P2 C32 H32B 107.6 . . ?
H32A C32 H32B 107.1 . . ?
C34 C33 C36 108.9(5) . . ?
C34 C33 C35 108.6(5) . . ?
C36 C33 C35 109.3(5) . . ?
C34 C33 P2 106.6(4) . . ?
C36 C33 P2 109.2(4) . . ?
C35 C33 P2 114.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.0(6) . . ?
C38 C37 C40 110.5(6) . . ?
C39 C37 C40 106.0(6) . . ?
C38 C37 P2 115.8(4) . . ?
C39 C37 P2 109.0(4) . . ?
C40 C37 P2 103.9(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N3 113.4(6) . . ?
C42 C41 H41A 108.9 . . ?
N3 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
N3 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 115.4(8) . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 113.9(9) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl2 C45 Cl1 111.6(4) . . ?
Cl2 C45 H45A 109.3 . . ?
Cl1 C45 H45A 109.3 . . ?
Cl2 C45 H45B 109.3 . . ?
Cl1 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
Cl3 C46 Cl4 114.1(6) . . ?
Cl3 C46 H46A 108.7 . . ?
Cl4 C46 H46A 108.7 . . ?
Cl3 C46 H46B 108.7 . . ?
Cl4 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C2 N1 C1 113.2(6) . . ?
C2 N1 C19 124.1(8) . . ?
C1 N1 C19 122.7(8) . . ?
C1 N2 C3 111.1(6) . . ?
C1 N2 C4 124.8(5) . . ?
C3 N2 C4 123.6(6) . . ?
C23 N3 C24 112.6(5) . . ?
C23 N3 C41 123.4(5) . . ?
C24 N3 C41 124.0(5) . . ?
C23 N4 C25 112.2(5) . . ?
C23 N4 C26 123.8(5) . . ?
C25 N4 C26 123.8(5) . . ?
C10 P1 C11 105.7(3) . . ?
C10 P1 C15 99.7(3) . . ?
C11 P1 C15 111.7(3) . . ?
C10 P1 Cu2 117.5(2) . . ?
C11 P1 Cu2 110.0(2) . . ?
C15 P1 Cu2 111.7(2) . . ?
C32 P2 C33 104.6(3) . . ?
C32 P2 C37 99.6(3) . . ?
C33 P2 C37 111.4(3) . . ?
C32 P2 Cu1 118.09(19) . . ?
C33 P2 Cu1 110.0(2) . . ?
C37 P2 Cu1 112.7(2) . . ?
C1 Cu1 P2 145.14(17) . . ?
C1 Cu1 Br1 100.01(17) . . ?
P2 Cu1 Br1 114.82(5) . . ?
C23 Cu2 P1 138.59(17) . . ?
C23 Cu2 Br2 108.32(16) . . ?
P1 Cu2 Br2 113.04(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
N1 C2 C3 N2 -0.6(8) . . . . ?
C9 C4 C5 C6 -1.6(9) . . . . ?
N2 C4 C5 C6 177.0(5) . . . . ?
C4 C5 C6 C7 3.3(9) . . . . ?
C5 C6 C7 C8 -3.2(10) . . . . ?
C6 C7 C8 C9 1.3(10) . . . . ?
C6 C7 C8 C10 -178.4(6) . . . . ?
C5 C4 C9 C8 -0.2(9) . . . . ?
N2 C4 C9 C8 -178.8(5) . . . . ?
C7 C8 C9 C4 0.4(9) . . . . ?
C10 C8 C9 C4 -179.9(6) . . . . ?
C9 C8 C10 P1 57.5(8) . . . . ?
C7 C8 C10 P1 -122.8(6) . . . . ?
N1 C19 C20 C21 166.5(12) . . . . ?
C19 C20 C21 C22 40(2) . . . . ?
N3 C24 C25 N4 2.1(7) . . . . ?
C31 C26 C27 C28 1.5(8) . . . . ?
N4 C26 C27 C28 -177.6(5) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C27 C28 C29 C30 -2.0(9) . . . . ?
C28 C29 C30 C31 1.5(8) . . . . ?
C28 C29 C30 C32 -176.4(6) . . . . ?
C27 C26 C31 C30 -2.0(9) . . . . ?
N4 C26 C31 C30 177.1(5) . . . . ?
C29 C30 C31 C26 0.5(8) . . . . ?
C32 C30 C31 C26 178.4(5) . . . . ?
C31 C30 C32 P2 56.3(7) . . . . ?
C29 C30 C32 P2 -125.9(5) . . . . ?
N3 C41 C42 C43 -68.5(9) . . . . ?
C41 C42 C43 C44 -173.0(8) . . . . ?
C3 C2 N1 C1 1.4(9) . . . . ?
C3 C2 N1 C19 -177.2(9) . . . . ?
N2 C1 N1 C2 -1.5(7) . . . . ?
Cu1 C1 N1 C2 -174.3(5) . . . . ?
N2 C1 N1 C19 177.2(8) . . . . ?
Cu1 C1 N1 C19 4.4(11) . . . . ?
C20 C19 N1 C2 -79.7(14) . . . . ?
C20 C19 N1 C1 101.7(12) . . . . ?
N1 C1 N2 C3 1.1(7) . . . . ?
Cu1 C1 N2 C3 173.5(5) . . . . ?
N1 C1 N2 C4 -171.0(5) . . . . ?
Cu1 C1 N2 C4 1.5(9) . . . . ?
C2 C3 N2 C1 -0.3(8) . . . . ?
C2 C3 N2 C4 171.9(6) . . . . ?
C9 C4 N2 C1 -138.8(6) . . . . ?
C5 C4 N2 C1 42.6(8) . . . . ?
C9 C4 N2 C3 50.1(8) . . . . ?
C5 C4 N2 C3 -128.5(6) . . . . ?
N4 C23 N3 C24 2.2(6) . . . . ?
Cu2 C23 N3 C24 -175.1(4) . . . . ?
N4 C23 N3 C41 -176.3(5) . . . . ?
Cu2 C23 N3 C41 6.4(9) . . . . ?
C25 C24 N3 C23 -2.8(7) . . . . ?
C25 C24 N3 C41 175.7(6) . . . . ?
C42 C41 N3 C23 -92.9(8) . . . . ?
C42 C41 N3 C24 88.8(8) . . . . ?
N3 C23 N4 C25 -0.9(6) . . . . ?
Cu2 C23 N4 C25 176.3(4) . . . . ?
N3 C23 N4 C26 173.9(5) . . . . ?
Cu2 C23 N4 C26 -8.9(8) . . . . ?
C24 C25 N4 C23 -0.7(7) . . . . ?
C24 C25 N4 C26 -175.5(5) . . . . ?
C27 C26 N4 C23 44.7(8) . . . . ?
C31 C26 N4 C23 -134.4(6) . . . . ?
C27 C26 N4 C25 -141.1(6) . . . . ?
C31 C26 N4 C25 39.8(8) . . . . ?
C8 C10 P1 C11 74.9(6) . . . . ?
C8 C10 P1 C15 -169.1(5) . . . . ?
C8 C10 P1 Cu2 -48.2(6) . . . . ?
C14 C11 P1 C10 -175.7(5) . . . . ?
C12 C11 P1 C10 -58.0(5) . . . . ?
C13 C11 P1 C10 60.6(5) . . . . ?
C14 C11 P1 C15 76.8(5) . . . . ?
C12 C11 P1 C15 -165.5(4) . . . . ?
C13 C11 P1 C15 -46.9(5) . . . . ?
C14 C11 P1 Cu2 -47.9(5) . . . . ?
C12 C11 P1 Cu2 69.8(4) . . . . ?
C13 C11 P1 Cu2 -171.5(4) . . . . ?
C17 C15 P1 C10 -160.2(5) . . . . ?
C16 C15 P1 C10 -36.9(6) . . . . ?
C18 C15 P1 C10 83.2(5) . . . . ?
C17 C15 P1 C11 -48.8(6) . . . . ?
C16 C15 P1 C11 74.5(6) . . . . ?
C18 C15 P1 C11 -165.5(4) . . . . ?
C17 C15 P1 Cu2 74.8(5) . . . . ?
C16 C15 P1 Cu2 -161.8(5) . . . . ?
C18 C15 P1 Cu2 -41.8(5) . . . . ?
C30 C32 P2 C33 77.7(5) . . . . ?
C30 C32 P2 C37 -167.1(5) . . . . ?
C30 C32 P2 Cu1 -44.9(5) . . . . ?
C34 C33 P2 C32 -56.7(5) . . . . ?
C36 C33 P2 C32 -174.3(4) . . . . ?
C35 C33 P2 C32 63.1(5) . . . . ?
C34 C33 P2 C37 -163.4(4) . . . . ?
C36 C33 P2 C37 79.1(5) . . . . ?
C35 C33 P2 C37 -43.5(5) . . . . ?
C34 C33 P2 Cu1 71.0(4) . . . . ?
C36 C33 P2 Cu1 -46.5(4) . . . . ?
C35 C33 P2 Cu1 -169.1(4) . . . . ?
C38 C37 P2 C32 -37.8(5) . . . . ?
C39 C37 P2 C32 -163.7(5) . . . . ?
C40 C37 P2 C32 83.6(5) . . . . ?
C38 C37 P2 C33 72.1(5) . . . . ?
C39 C37 P2 C33 -53.8(6) . . . . ?
C40 C37 P2 C33 -166.5(5) . . . . ?
C38 C37 P2 Cu1 -163.8(4) . . . . ?
C39 C37 P2 Cu1 70.3(5) . . . . ?
C40 C37 P2 Cu1 -42.4(5) . . . . ?
N2 C1 Cu1 P2 74.7(7) . . . . ?
N1 C1 Cu1 P2 -114.5(5) . . . . ?
N2 C1 Cu1 Br1 -107.6(5) . . . . ?
N1 C1 Cu1 Br1 63.1(6) . . . . ?
C32 P2 Cu1 C1 25.0(4) . . . . ?
C33 P2 Cu1 C1 -94.8(4) . . . . ?
C37 P2 Cu1 C1 140.3(4) . . . . ?
C32 P2 Cu1 Br1 -152.4(2) . . . . ?
C33 P2 Cu1 Br1 87.7(2) . . . . ?
C37 P2 Cu1 Br1 -37.1(2) . . . . ?
N4 C23 Cu2 P1 88.7(5) . . . . ?
N3 C23 Cu2 P1 -94.7(5) . . . . ?
N4 C23 Cu2 Br2 -94.3(5) . . . . ?
N3 C23 Cu2 Br2 82.3(5) . . . . ?
C10 P1 Cu2 C23 22.4(4) . . . . ?
C11 P1 Cu2 C23 -98.6(3) . . . . ?
C15 P1 Cu2 C23 136.7(3) . . . . ?
C10 P1 Cu2 Br2 -154.6(2) . . . . ?
C11 P1 Cu2 Br2 84.5(2) . . . . ?
C15 P1 Cu2 Br2 -40.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.119

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.042 0.256 0.334 194.0 77.7
2 0.042 0.756 0.666 193.9 79.6
3 0.310 0.741 0.372 17.6 3.8
4 0.690 0.241 0.628 17.6 3.2
_platon_squeeze_details          
;
The residual electron density was assigned to one molecule of the
toluene solvent [164/2 = 82 e per asymmetric unit; one molecule
of C7H8 would give 50 e]. 
;
####################################################################### 
# 
# 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_pbst130611
_database_code_depnum_ccdc_archive 'CCDC 1445701'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 Ag4 Br4 N4 P2'
_chemical_formula_sum            'C52 H54 Ag4 Br4 N4 P2'
_chemical_formula_weight         1548.05

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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                   11.3196(8)
_cell_length_b                   14.9520(11)
_cell_length_c                   20.0621(15)
_cell_angle_alpha                110.594(2)
_cell_angle_beta                 92.605(2)
_cell_angle_gamma                104.763(2)
_cell_volume                     3039.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9387
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.03

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.986
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64149
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.520
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17653
_reflns_number_gt                13141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0869P)²+14.3193P] 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         17653
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4868(6) -0.0729(4) 0.3810(3) 0.0302(11) Uani 1 1 d . . . . .
C2 C 0.4719(8) -0.2081(5) 0.4093(4) 0.0500(19) Uani 1 1 d . . . . .
H2 H 0.4865 -0.2670 0.4113 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3929(8) -0.1641(5) 0.4424(4) 0.0488(18) Uani 1 1 d . . . . .
H3 H 0.3394 -0.1852 0.4725 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3258(8) -0.0134(5) 0.4488(4) 0.0469(17) Uani 1 1 d . . . . .
H4A H 0.3648 0.0498 0.4425 0.056 Uiso 1 1 calc R U . . .
H4B H 0.3212 0.0024 0.5007 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1970(8) -0.0586(6) 0.4071(5) 0.0540(19) Uani 1 1 d . . . . .
H5A H 0.2020 -0.0768 0.3550 0.065 Uiso 1 1 calc R U . . .
H5B H 0.1571 -0.1205 0.4148 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1181(11) 0.0114(9) 0.4289(6) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.1161 0.0327 0.4814 0.096 Uiso 1 1 calc R U . . .
H6B H 0.1544 0.0717 0.4183 0.096 Uiso 1 1 calc R U . . .
C7 C -0.0067(18) -0.0377(18) 0.3902(14) 0.170(9) Uani 1 1 d . . . . .
H7A H -0.0256 -0.0022 0.3602 0.255 Uiso 1 1 calc R U . . .
H7B H -0.0653 -0.0373 0.4247 0.255 Uiso 1 1 calc R U . . .
H7C H -0.0134 -0.1068 0.3596 0.255 Uiso 1 1 calc R U . . .
C8 C 0.6218(6) -0.1799(4) 0.3271(4) 0.0335(13) Uani 1 1 d . . . . .
C9 C 0.6358(5) -0.1554(4) 0.2671(3) 0.0264(10) Uani 1 1 d . . . . .
H9 H 0.5857 -0.1189 0.2560 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7209(5) -0.1829(4) 0.2228(4) 0.0318(12) Uani 1 1 d . . . . .
C11 C 0.7901(8) -0.2396(7) 0.2387(6) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.8484 -0.2608 0.2089 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7728(10) -0.2650(10) 0.2989(8) 0.094(4) Uani 1 1 d . . . . .
H12 H 0.8203 -0.3037 0.3095 0.113 Uiso 1 1 calc R U . . .
C13 C 0.6911(8) -0.2366(7) 0.3427(6) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.6811 -0.2549 0.3833 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7357(5) -0.1548(4) 0.1585(3) 0.0286(11) Uani 1 1 d . . . . .
H14A H 0.6551 -0.1518 0.1396 0.034 Uiso 1 1 calc R U . . .
H14B H 0.7594 -0.2076 0.1205 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8403(5) -0.0184(4) 0.0918(3) 0.0278(11) Uani 1 1 d . . . . .
C16 C 0.8134(6) 0.0669(5) 0.0907(4) 0.0398(14) Uani 1 1 d . . . . .
H16 H 0.8034 0.1153 0.1341 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8009(8) 0.0817(8) 0.0259(5) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.7812 0.1394 0.0249 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8175(7) 0.0113(7) -0.0368(4) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.8103 0.0217 -0.0807 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8442(7) -0.0734(7) -0.0367(4) 0.0512(19) Uani 1 1 d . . . . .
H19 H 0.8538 -0.1216 -0.0804 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8575(6) -0.0884(5) 0.0283(3) 0.0395(14) Uani 1 1 d . . . . .
H20 H 0.8780 -0.1459 0.0290 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0000(5) -0.0592(4) 0.1865(3) 0.0265(10) Uani 1 1 d . . . . .
C22 C 1.0992(6) 0.0178(5) 0.2325(3) 0.0350(12) Uani 1 1 d . . . . .
H22 H 1.0880 0.0809 0.2591 0.042 Uiso 1 1 calc R U . . .
C23 C 1.2147(7) 0.0027(6) 0.2396(4) 0.0486(17) Uani 1 1 d . . . . .
H23 H 1.2824 0.0565 0.2698 0.058 Uiso 1 1 calc R U . . .
C24 C 1.2325(6) -0.0877(6) 0.2041(4) 0.0474(17) Uani 1 1 d . . . . .
H24 H 1.3115 -0.0973 0.2102 0.057 Uiso 1 1 calc R U . . .
C25 C 1.1348(6) -0.1652(6) 0.1592(4) 0.0465(17) Uani 1 1 d . . . . .
H25 H 1.1467 -0.2285 0.1342 0.056 Uiso 1 1 calc R U . . .
C26 C 1.0209(6) -0.1518(5) 0.1503(4) 0.0398(14) Uani 1 1 d . . . . .
H26 H 0.9546 -0.2061 0.1191 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7902(5) 0.4706(4) 0.4902(3) 0.0260(10) Uani 1 1 d . . . . .
C28 C 0.8005(8) 0.6334(5) 0.5478(4) 0.0493(19) Uani 1 1 d . . . . .
H28 H 0.7838 0.6956 0.5582 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8805(8) 0.6127(5) 0.5870(4) 0.0498(18) Uani 1 1 d . . . . .
H29 H 0.9317 0.6573 0.6310 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9444(6) 0.4601(5) 0.5787(3) 0.0356(13) Uani 1 1 d . . . . .
H30A H 1.0299 0.5035 0.5988 0.043 Uiso 1 1 calc R U . . .
H30B H 0.9489 0.4002 0.5381 0.043 Uiso 1 1 calc R U . . .
C31 C 0.8850(7) 0.4282(6) 0.6366(4) 0.0484(17) Uani 1 1 d . . . . .
H31A H 0.8794 0.4877 0.6771 0.058 Uiso 1 1 calc R U . . .
H31B H 0.8003 0.3832 0.6164 0.058 Uiso 1 1 calc R U . . .
C32 C 0.9617(9) 0.3749(8) 0.6636(6) 0.069(3) Uani 1 1 d . . . . .
H32A H 1.0470 0.4195 0.6824 0.083 Uiso 1 1 calc R U . . .
H32B H 0.9659 0.3148 0.6231 0.083 Uiso 1 1 calc R U . . .
C33 C 0.9064(13) 0.3441(12) 0.7229(8) 0.107(5) Uani 1 1 d . . . . .
H33A H 0.8964 0.4028 0.7613 0.160 Uiso 1 1 calc R U . . .
H33B H 0.9615 0.3155 0.7424 0.160 Uiso 1 1 calc R U . . .
H33C H 0.8256 0.2943 0.7029 0.160 Uiso 1 1 calc R U . . .
C34 C 0.6533(5) 0.5371(4) 0.4345(3) 0.0253(10) Uani 1 1 d . . . . .
C35 C 0.6680(5) 0.4972(4) 0.3622(3) 0.0252(10) Uani 1 1 d . . . . .
H35 H 0.7393 0.4766 0.3493 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5769(5) 0.4880(4) 0.3091(3) 0.0264(10) Uani 1 1 d . . . . .
C37 C 0.4724(6) 0.5166(4) 0.3283(3) 0.0314(12) Uani 1 1 d . . . . .
H37 H 0.4100 0.5100 0.2921 0.038 Uiso 1 1 calc R U . . .
C38 C 0.4587(6) 0.5548(4) 0.3999(3) 0.0327(12) Uani 1 1 d . . . . .
H38 H 0.3861 0.5735 0.4125 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5481(6) 0.5665(4) 0.4536(3) 0.0303(12) Uani 1 1 d . . . . .
H39 H 0.5384 0.5941 0.5028 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5941(6) 0.4447(4) 0.2304(3) 0.0304(11) Uani 1 1 d . . . . .
H40A H 0.6831 0.4540 0.2269 0.037 Uiso 1 1 calc R U . . .
H40B H 0.5628 0.4801 0.2034 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3491(6) 0.3103(4) 0.1800(3) 0.0314(11) Uani 1 1 d . . . . .
C42 C 0.3045(7) 0.3466(7) 0.1332(5) 0.056(2) Uani 1 1 d . . . . .
H42 H 0.3577 0.3704 0.1039 0.067 Uiso 1 1 calc R U . . .
C43 C 0.1821(9) 0.3489(8) 0.1280(6) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.1524 0.3747 0.0958 0.084 Uiso 1 1 calc R U . . .
C44 C 0.1059(9) 0.3143(8) 0.1691(6) 0.075(3) Uani 1 1 d . . . . .
H44 H 0.0222 0.3149 0.1646 0.090 Uiso 1 1 calc R U . . .
C45 C 0.1476(8) 0.2778(6) 0.2179(4) 0.0521(18) Uani 1 1 d . . . . .
H45 H 0.0937 0.2546 0.2471 0.063 Uiso 1 1 calc R U . . .
C46 C 0.2687(7) 0.2763(5) 0.2229(4) 0.0412(14) Uani 1 1 d . . . . .
H46 H 0.2984 0.2517 0.2559 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5436(6) 0.2685(5) 0.0988(3) 0.0335(12) Uani 1 1 d . . . . .
C48 C 0.4908(7) 0.1696(6) 0.0563(4) 0.0457(16) Uani 1 1 d . . . . .
H48 H 0.4415 0.1260 0.0758 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5097(7) 0.1331(7) -0.0154(4) 0.053(2) Uani 1 1 d . . . . .
H49 H 0.4696 0.0653 -0.0449 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5827(10) 0.1912(8) -0.0432(4) 0.065(2) Uani 1 1 d . . . . .
H50 H 0.5928 0.1652 -0.0924 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6417(13) 0.2857(9) -0.0022(5) 0.091(4) Uani 1 1 d . . . . .
H51 H 0.6976 0.3255 -0.0218 0.109 Uiso 1 1 calc R U . . .
C52 C 0.6222(12) 0.3283(7) 0.0707(5) 0.083(4) Uani 1 1 d . . . . .
H52 H 0.6625 0.3964 0.0993 0.099 Uiso 1 1 calc R U . . .
N1 N 0.5300(5) -0.1533(4) 0.3712(3) 0.0356(11) Uani 1 1 d . . . . .
N2 N 0.4024(6) -0.0811(4) 0.4250(3) 0.0401(13) Uani 1 1 d . . . . .
N3 N 0.7464(5) 0.5455(3) 0.4886(2) 0.0291(10) Uani 1 1 d . . . . .
N4 N 0.8743(5) 0.5143(4) 0.5514(3) 0.0306(10) Uani 1 1 d . . . . .
P1 P 0.85278(12) -0.03345(10) 0.17784(7) 0.0226(3) Uani 1 1 d . . . . .
P2 P 0.50954(14) 0.31066(11) 0.19106(7) 0.0275(3) Uani 1 1 d . . . . .
Br1 Br 0.81083(6) 0.15746(4) 0.41382(3) 0.03317(13) Uani 1 1 d . . . . .
Br2 Br 0.55197(7) 0.03208(5) 0.20783(4) 0.04448(17) Uani 1 1 d . . . . .
Br3 Br 0.82695(6) 0.29111(4) 0.27736(3) 0.03170(13) Uani 1 1 d . . . . .
Br4 Br 0.48650(5) 0.22483(4) 0.38615(3) 0.02834(12) Uani 1 1 d . . . . .
Ag1 Ag 0.55050(5) 0.05205(3) 0.34928(3) 0.03660(12) Uani 1 1 d . . . . .
Ag2 Ag 0.81002(4) 0.10026(3) 0.27351(2) 0.03288(11) Uani 1 1 d . . . . .
Ag3 Ag 0.74603(5) 0.31970(3) 0.41703(3) 0.03509(11) Uani 1 1 d . . . . .
Ag4 Ag 0.56422(5) 0.22230(4) 0.26049(3) 0.03708(12) 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
C1 N2 1.341(8) . ?
C1 N1 1.366(7) . ?
C1 Ag1 2.147(5) . ?
C2 C3 1.311(10) . ?
C2 N1 1.378(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.383(8) . ?
C3 H3 0.9500 . ?
C4 N2 1.466(9) . ?
C4 C5 1.508(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.45(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.380(8) . ?
C8 C13 1.392(9) . ?
C8 N1 1.438(8) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(9) . ?
C10 C14 1.494(8) . ?
C11 C12 1.396(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.348(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 P1 1.853(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.392(9) . ?
C15 C20 1.395(8) . ?
C15 P1 1.821(6) . ?
C16 C17 1.401(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.391(8) . ?
C21 C26 1.406(8) . ?
C21 P1 1.818(6) . ?
C22 C23 1.393(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.359(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N3 1.345(7) . ?
C27 N4 1.361(7) . ?
C27 Ag3 2.127(5) . ?
C28 C29 1.336(10) . ?
C28 N3 1.392(7) . ?
C28 H28 0.9500 . ?
C29 N4 1.372(8) . ?
C29 H29 0.9500 . ?
C30 N4 1.479(8) . ?
C30 C31 1.525(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.516(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.525(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.396(8) . ?
C34 C35 1.397(7) . ?
C34 N3 1.426(7) . ?
C35 C36 1.393(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(8) . ?
C36 C40 1.524(8) . ?
C37 C38 1.380(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 P2 1.844(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.374(9) . ?
C41 C46 1.403(9) . ?
C41 P2 1.818(6) . ?
C42 C43 1.394(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.352(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.373(10) . ?
C47 C52 1.380(11) . ?
C47 P2 1.828(6) . ?
C48 C49 1.396(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.328(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.331(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.429(12) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
P1 Ag2 2.4069(13) . ?
P2 Ag4 2.3878(14) . ?
Br1 Ag2 2.6372(7) . ?
Br1 Ag3 2.6885(7) . ?
Br1 Ag1 2.9487(9) . ?
Br2 Ag4 2.6260(9) . ?
Br2 Ag1 2.7483(9) . ?
Br2 Ag2 2.9147(9) . ?
Br3 Ag2 2.7842(8) . ?
Br3 Ag4 2.8500(8) . ?
Br3 Ag3 2.9092(8) . ?
Br4 Ag4 2.6986(7) . ?
Br4 Ag1 2.7210(7) . ?
Br4 Ag3 2.8493(8) . ?
Ag3 Ag4 3.2995(7) . ?

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
N2 C1 N1 103.7(5) . . ?
N2 C1 Ag1 125.3(4) . . ?
N1 C1 Ag1 130.4(4) . . ?
C3 C2 N1 107.5(6) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 106.9(6) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 C5 111.7(6) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 112.5(8) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 110.2(12) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.0(6) . . ?
C9 C8 N1 120.7(5) . . ?
C13 C8 N1 119.2(6) . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 118.1(6) . . ?
C9 C10 C14 120.8(5) . . ?
C11 C10 C14 121.1(6) . . ?
C10 C11 C12 119.3(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 122.3(7) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C8 118.6(7) . . ?
C12 C13 H13 120.7 . . ?
C8 C13 H13 120.7 . . ?
C10 C14 P1 113.5(4) . . ?
C10 C14 H14A 108.9 . . ?
P1 C14 H14A 108.9 . . ?
C10 C14 H14B 108.9 . . ?
P1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C20 119.8(6) . . ?
C16 C15 P1 117.9(4) . . ?
C20 C15 P1 122.4(5) . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.2(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.7(7) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C26 117.5(5) . . ?
C22 C21 P1 117.9(4) . . ?
C26 C21 P1 124.6(5) . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.6(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 121.2(7) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N3 C27 N4 103.1(5) . . ?
N3 C27 Ag3 130.4(4) . . ?
N4 C27 Ag3 126.4(4) . . ?
C29 C28 N3 106.3(5) . . ?
C29 C28 H28 126.8 . . ?
N3 C28 H28 126.8 . . ?
C28 C29 N4 106.6(6) . . ?
C28 C29 H29 126.7 . . ?
N4 C29 H29 126.7 . . ?
N4 C30 C31 111.9(5) . . ?
N4 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 109.7(6) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 111.1(9) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.5(5) . . ?
C39 C34 N3 120.4(5) . . ?
C35 C34 N3 119.0(5) . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 C40 121.2(5) . . ?
C35 C36 C40 118.8(5) . . ?
C38 C37 C36 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 118.8(5) . . ?
C38 C39 H39 120.6 . . ?
C34 C39 H39 120.6 . . ?
C36 C40 P2 109.6(4) . . ?
C36 C40 H40A 109.7 . . ?
P2 C40 H40A 109.7 . . ?
C36 C40 H40B 109.7 . . ?
P2 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C46 118.4(6) . . ?
C42 C41 P2 122.2(5) . . ?
C46 C41 P2 119.4(5) . . ?
C41 C42 C43 120.8(8) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.8(9) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 121.4(9) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 118.4(8) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C41 121.3(7) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C48 C47 C52 118.7(7) . . ?
C48 C47 P2 117.0(5) . . ?
C52 C47 P2 124.2(6) . . ?
C47 C48 C49 120.0(7) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 121.4(8) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 120.1(8) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 121.0(9) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 118.6(9) . . ?
C47 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C1 N1 C2 110.5(5) . . ?
C1 N1 C8 126.0(5) . . ?
C2 N1 C8 123.5(5) . . ?
C1 N2 C3 111.4(5) . . ?
C1 N2 C4 124.3(5) . . ?
C3 N2 C4 124.3(6) . . ?
C27 N3 C28 111.8(5) . . ?
C27 N3 C34 125.0(5) . . ?
C28 N3 C34 123.2(5) . . ?
C27 N4 C29 112.1(5) . . ?
C27 N4 C30 123.7(5) . . ?
C29 N4 C30 124.1(5) . . ?
C21 P1 C15 104.8(2) . . ?
C21 P1 C14 104.4(3) . . ?
C15 P1 C14 102.3(3) . . ?
C21 P1 Ag2 119.33(19) . . ?
C15 P1 Ag2 112.23(19) . . ?
C14 P1 Ag2 112.05(17) . . ?
C41 P2 C47 103.6(3) . . ?
C41 P2 C40 103.2(3) . . ?
C47 P2 C40 104.7(3) . . ?
C41 P2 Ag4 117.7(2) . . ?
C47 P2 Ag4 114.4(2) . . ?
C40 P2 Ag4 111.99(19) . . ?
Ag2 Br1 Ag3 90.62(2) . . ?
Ag2 Br1 Ag1 74.74(2) . . ?
Ag3 Br1 Ag1 83.57(2) . . ?
Ag4 Br2 Ag1 83.00(2) . . ?
Ag4 Br2 Ag2 84.77(3) . . ?
Ag1 Br2 Ag2 73.72(2) . . ?
Ag2 Br3 Ag4 83.21(2) . . ?
Ag2 Br3 Ag3 83.34(2) . . ?
Ag4 Br3 Ag3 69.897(19) . . ?
Ag4 Br4 Ag1 82.19(2) . . ?
Ag4 Br4 Ag3 72.93(2) . . ?
Ag1 Br4 Ag3 84.91(2) . . ?
C1 Ag1 Br4 129.95(15) . . ?
C1 Ag1 Br2 122.84(16) . . ?
Br4 Ag1 Br2 92.96(2) . . ?
C1 Ag1 Br1 109.35(17) . . ?
Br4 Ag1 Br1 92.84(2) . . ?
Br2 Ag1 Br1 102.76(2) . . ?
P1 Ag2 Br1 137.95(4) . . ?
P1 Ag2 Br3 126.85(4) . . ?
Br1 Ag2 Br3 92.04(2) . . ?
P1 Ag2 Br2 90.41(4) . . ?
Br1 Ag2 Br2 106.55(2) . . ?
Br3 Ag2 Br2 90.17(2) . . ?
C27 Ag3 Br1 135.19(15) . . ?
C27 Ag3 Br4 112.05(15) . . ?
Br1 Ag3 Br4 95.80(2) . . ?
C27 Ag3 Br3 115.30(14) . . ?
Br1 Ag3 Br3 88.31(2) . . ?
Br4 Ag3 Br3 105.23(2) . . ?
C27 Ag3 Ag4 125.79(15) . . ?
Br1 Ag3 Ag4 99.01(2) . . ?
Br4 Ag3 Ag4 51.432(16) . . ?
Br3 Ag3 Ag4 54.208(18) . . ?
P2 Ag4 Br2 124.40(4) . . ?
P2 Ag4 Br4 125.62(4) . . ?
Br2 Ag4 Br4 96.28(2) . . ?
P2 Ag4 Br3 100.56(4) . . ?
Br2 Ag4 Br3 94.90(3) . . ?
Br4 Ag4 Br3 111.08(2) . . ?
P2 Ag4 Ag3 126.76(4) . . ?
Br2 Ag4 Ag3 106.08(2) . . ?
Br4 Ag4 Ag3 55.641(18) . . ?
Br3 Ag4 Ag3 55.895(17) . . ?

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
N1 C2 C3 N2 -0.3(10) . . . . ?
N2 C4 C5 C6 -177.9(7) . . . . ?
C4 C5 C6 C7 -176.7(12) . . . . ?
C13 C8 C9 C10 -2.4(10) . . . . ?
N1 C8 C9 C10 -178.0(6) . . . . ?
C8 C9 C10 C11 2.3(10) . . . . ?
C8 C9 C10 C14 -179.4(6) . . . . ?
C9 C10 C11 C12 -1.1(14) . . . . ?
C14 C10 C11 C12 -179.4(9) . . . . ?
C10 C11 C12 C13 0.0(19) . . . . ?
C11 C12 C13 C8 0.0(19) . . . . ?
C9 C8 C13 C12 1.2(14) . . . . ?
N1 C8 C13 C12 176.9(10) . . . . ?
C9 C10 C14 P1 90.5(6) . . . . ?
C11 C10 C14 P1 -91.2(8) . . . . ?
C20 C15 C16 C17 1.4(10) . . . . ?
P1 C15 C16 C17 -179.1(6) . . . . ?
C15 C16 C17 C18 -1.0(11) . . . . ?
C16 C17 C18 C19 0.9(12) . . . . ?
C17 C18 C19 C20 -1.2(11) . . . . ?
C16 C15 C20 C19 -1.6(9) . . . . ?
P1 C15 C20 C19 178.8(5) . . . . ?
C18 C19 C20 C15 1.6(10) . . . . ?
C26 C21 C22 C23 2.1(9) . . . . ?
P1 C21 C22 C23 -178.3(5) . . . . ?
C21 C22 C23 C24 -2.3(10) . . . . ?
C22 C23 C24 C25 1.3(11) . . . . ?
C23 C24 C25 C26 -0.1(11) . . . . ?
C24 C25 C26 C21 0.0(11) . . . . ?
C22 C21 C26 C25 -1.0(10) . . . . ?
P1 C21 C26 C25 179.5(5) . . . . ?
N3 C28 C29 N4 0.3(9) . . . . ?
N4 C30 C31 C32 -178.9(7) . . . . ?
C30 C31 C32 C33 178.7(10) . . . . ?
C39 C34 C35 C36 0.6(8) . . . . ?
N3 C34 C35 C36 179.5(5) . . . . ?
C34 C35 C36 C37 -1.1(8) . . . . ?
C34 C35 C36 C40 179.8(5) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C40 C36 C37 C38 179.5(5) . . . . ?
C36 C37 C38 C39 0.8(9) . . . . ?
C37 C38 C39 C34 -1.2(8) . . . . ?
C35 C34 C39 C38 0.5(8) . . . . ?
N3 C34 C39 C38 -178.3(5) . . . . ?
C37 C36 C40 P2 -82.2(6) . . . . ?
C35 C36 C40 P2 96.9(5) . . . . ?
C46 C41 C42 C43 -0.4(13) . . . . ?
P2 C41 C42 C43 -177.4(8) . . . . ?
C41 C42 C43 C44 -0.6(16) . . . . ?
C42 C43 C44 C45 1.3(17) . . . . ?
C43 C44 C45 C46 -0.9(14) . . . . ?
C44 C45 C46 C41 -0.1(11) . . . . ?
C42 C41 C46 C45 0.7(10) . . . . ?
P2 C41 C46 C45 177.9(6) . . . . ?
C52 C47 C48 C49 -4.8(12) . . . . ?
P2 C47 C48 C49 177.9(6) . . . . ?
C47 C48 C49 C50 3.0(13) . . . . ?
C48 C49 C50 C51 1.4(16) . . . . ?
C49 C50 C51 C52 -4(2) . . . . ?
C48 C47 C52 C51 2.4(16) . . . . ?
P2 C47 C52 C51 179.4(9) . . . . ?
C50 C51 C52 C47 2(2) . . . . ?
N2 C1 N1 C2 -0.3(8) . . . . ?
Ag1 C1 N1 C2 171.5(6) . . . . ?
N2 C1 N1 C8 179.0(6) . . . . ?
Ag1 C1 N1 C8 -9.2(10) . . . . ?
C3 C2 N1 C1 0.4(9) . . . . ?
C3 C2 N1 C8 -179.0(7) . . . . ?
C9 C8 N1 C1 -29.3(10) . . . . ?
C13 C8 N1 C1 155.0(8) . . . . ?
C9 C8 N1 C2 149.9(7) . . . . ?
C13 C8 N1 C2 -25.7(11) . . . . ?
N1 C1 N2 C3 0.1(8) . . . . ?
Ag1 C1 N2 C3 -172.2(5) . . . . ?
N1 C1 N2 C4 -177.2(7) . . . . ?
Ag1 C1 N2 C4 10.4(10) . . . . ?
C2 C3 N2 C1 0.1(10) . . . . ?
C2 C3 N2 C4 177.5(7) . . . . ?
C5 C4 N2 C1 101.2(8) . . . . ?
C5 C4 N2 C3 -75.8(9) . . . . ?
N4 C27 N3 C28 -0.8(7) . . . . ?
Ag3 C27 N3 C28 179.8(5) . . . . ?
N4 C27 N3 C34 -179.1(5) . . . . ?
Ag3 C27 N3 C34 1.6(8) . . . . ?
C29 C28 N3 C27 0.3(9) . . . . ?
C29 C28 N3 C34 178.7(6) . . . . ?
C39 C34 N3 C27 126.2(6) . . . . ?
C35 C34 N3 C27 -52.7(8) . . . . ?
C39 C34 N3 C28 -51.9(8) . . . . ?
C35 C34 N3 C28 129.2(7) . . . . ?
N3 C27 N4 C29 1.0(7) . . . . ?
Ag3 C27 N4 C29 -179.6(5) . . . . ?
N3 C27 N4 C30 177.2(5) . . . . ?
Ag3 C27 N4 C30 -3.4(8) . . . . ?
C28 C29 N4 C27 -0.9(9) . . . . ?
C28 C29 N4 C30 -177.0(7) . . . . ?
C31 C30 N4 C27 -97.1(7) . . . . ?
C31 C30 N4 C29 78.6(9) . . . . ?
C22 C21 P1 C15 103.1(5) . . . . ?
C26 C21 P1 C15 -77.3(6) . . . . ?
C22 C21 P1 C14 -149.7(4) . . . . ?
C26 C21 P1 C14 29.9(6) . . . . ?
C22 C21 P1 Ag2 -23.6(5) . . . . ?
C26 C21 P1 Ag2 156.0(5) . . . . ?
C16 C15 P1 C21 -128.6(5) . . . . ?
C20 C15 P1 C21 51.0(5) . . . . ?
C16 C15 P1 C14 122.6(5) . . . . ?
C20 C15 P1 C14 -57.8(5) . . . . ?
C16 C15 P1 Ag2 2.4(5) . . . . ?
C20 C15 P1 Ag2 -178.0(4) . . . . ?
C10 C14 P1 C21 74.5(4) . . . . ?
C10 C14 P1 C15 -176.4(4) . . . . ?
C10 C14 P1 Ag2 -56.0(4) . . . . ?
C42 C41 P2 C47 -43.4(7) . . . . ?
C46 C41 P2 C47 139.6(5) . . . . ?
C42 C41 P2 C40 65.5(7) . . . . ?
C46 C41 P2 C40 -111.5(5) . . . . ?
C42 C41 P2 Ag4 -170.7(6) . . . . ?
C46 C41 P2 Ag4 12.3(6) . . . . ?
C48 C47 P2 C41 -72.0(6) . . . . ?
C52 C47 P2 C41 110.9(8) . . . . ?
C48 C47 P2 C40 -179.8(5) . . . . ?
C52 C47 P2 C40 3.2(9) . . . . ?
C48 C47 P2 Ag4 57.3(6) . . . . ?
C52 C47 P2 Ag4 -119.8(8) . . . . ?
C36 C40 P2 C41 74.1(4) . . . . ?
C36 C40 P2 C47 -177.8(4) . . . . ?
C36 C40 P2 Ag4 -53.3(4) . . . . ?

_refine_diff_density_max         2.496
_refine_diff_density_min         -4.211
_refine_diff_density_rms         0.187

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.047 0.500 1.000 456.7 58.9
2 0.090 0.220 0.529 18.1 1.1
3 0.910 0.780 0.471 18.1 0.9
_platon_squeeze_details          
;
 The residual electron density was assigned to a molecule of the
 diethyl ether solvent [61/2 = 31 e per asymmetric unit; one molecule
 of C4H10O would give 42e].
;

_shelxl_version_number           2013-4

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

data_pbts140219
_database_code_depnum_ccdc_archive 'CCDC 1445702'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H43 B N2 P, Br'
_chemical_formula_sum            'C26 H43 B Br N2 P'
_chemical_formula_weight         505.31

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'
B B 0.0013 0.0007 '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'
Br Br -0.2901 2.4595 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2182(5)
_cell_length_b                   17.0941(6)
_cell_length_c                   11.0454(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.7510(10)
_cell_angle_gamma                90
_cell_volume                     2802.50(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4833
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.05

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.539
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20895
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6772
_reflns_number_gt                4795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0566P)²+1.1185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6772
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.57629(16) 0.21664(14) 0.6985(2) 0.0305(5) Uani 1 1 d . . . . .
H1 H 0.5872 0.2683 0.7299 0.037 Uiso 1 1 calc R U . . .
C2 C 0.52464(17) 0.09592(14) 0.6678(2) 0.0336(6) Uani 1 1 d . . . . .
H2 H 0.4930 0.0488 0.6746 0.040 Uiso 1 1 calc R U . . .
C3 C 0.58046(18) 0.10933(15) 0.5913(3) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.5954 0.0733 0.5335 0.042 Uiso 1 1 calc R U . . .
C4 C 0.67309(18) 0.22501(17) 0.5454(3) 0.0410(6) Uani 1 1 d . . . . .
H4A H 0.6763 0.2810 0.5690 0.049 Uiso 1 1 calc R U . A 1
H4B H 0.6470 0.2219 0.4551 0.049 Uiso 1 1 calc R U . A 1
C5 C 0.7661(5) 0.1927(4) 0.5704(6) 0.0459(13) Uani 0.6 1 d . . P B 1
H5A H 0.7980 0.2132 0.5081 0.055 Uiso 0.6 1 calc R U P B 1
H5B H 0.7632 0.1350 0.5624 0.055 Uiso 0.6 1 calc R U P B 1
C6 C 0.8197(4) 0.2152(5) 0.7037(7) 0.0933(19) Uani 0.6 1 d . . P B 1
H6A H 0.8263 0.2728 0.7096 0.112 Uiso 0.6 1 calc R U P B 1
H6B H 0.7854 0.1982 0.7655 0.112 Uiso 0.6 1 calc R U P B 1
C7 C 0.9148(5) 0.1767(5) 0.7346(8) 0.0933(19) Uani 0.6 1 d . . P B 1
H7A H 0.9089 0.1209 0.7516 0.140 Uiso 0.6 1 calc R U P B 1
H7B H 0.9520 0.2021 0.8079 0.140 Uiso 0.6 1 calc R U P B 1
H7C H 0.9434 0.1830 0.6639 0.140 Uiso 0.6 1 calc R U P B 1
C5B C 0.7723(8) 0.2159(6) 0.6203(10) 0.0459(13) Uani 0.4 1 d . . P B 2
H5C H 0.8108 0.2518 0.5844 0.055 Uiso 0.4 1 calc R U P B 2
H5D H 0.7752 0.2329 0.7068 0.055 Uiso 0.4 1 calc R U P B 2
C6B C 0.8073(7) 0.1431(7) 0.6231(12) 0.0933(19) Uani 0.4 1 d . . P B 2
H6C H 0.7995 0.1242 0.5367 0.112 Uiso 0.4 1 calc R U P B 2
H6D H 0.7721 0.1080 0.6658 0.112 Uiso 0.4 1 calc R U P B 2
C7B C 0.9056(7) 0.1362(8) 0.6865(13) 0.0933(19) Uani 0.4 1 d . . P B 2
H7D H 0.9417 0.1687 0.6429 0.140 Uiso 0.4 1 calc R U P B 2
H7E H 0.9246 0.0815 0.6851 0.140 Uiso 0.4 1 calc R U P B 2
H7F H 0.9142 0.1539 0.7727 0.140 Uiso 0.4 1 calc R U P B 2
C8 C 0.47123(15) 0.17651(14) 0.8287(2) 0.0277(5) Uani 1 1 d . . . . .
C9 C 0.45028(16) 0.25254(15) 0.8579(2) 0.0316(5) Uani 1 1 d . . . . .
H9 H 0.4669 0.2961 0.8145 0.038 Uiso 1 1 calc R U . . .
C10 C 0.40450(16) 0.26268(15) 0.9522(3) 0.0352(6) Uani 1 1 d . . . . .
H10 H 0.3895 0.3140 0.9739 0.042 Uiso 1 1 calc R U . . .
C11 C 0.38027(16) 0.19874(15) 1.0157(2) 0.0328(6) Uani 1 1 d . . . . .
H11 H 0.3509 0.2070 1.0821 0.039 Uiso 1 1 calc R U . . .
C12 C 0.39853(15) 0.12302(14) 0.9828(2) 0.0296(5) Uani 1 1 d . . . . .
C13 C 0.44493(15) 0.11249(15) 0.8892(2) 0.0294(5) Uani 1 1 d . . . . .
H13 H 0.4588 0.0611 0.8664 0.035 Uiso 1 1 calc R U . . .
C14 C 0.37018(16) 0.05222(16) 1.0456(2) 0.0344(6) Uani 1 1 d . . . . .
H14A H 0.3882 0.0607 1.1364 0.041 Uiso 1 1 calc R U . . .
H14B H 0.4050 0.0069 1.0260 0.041 Uiso 1 1 calc R U . . .
C15 C 0.21906(17) 0.02644(15) 0.8378(2) 0.0346(6) Uani 1 1 d . . . . .
H15 H 0.2732 0.0063 0.8102 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1997(2) 0.10638(17) 0.7757(3) 0.0430(7) Uani 1 1 d . . . . .
H16A H 0.1435 0.1280 0.7932 0.052 Uiso 1 1 calc R U . . .
H16B H 0.2495 0.1429 0.8101 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1901(3) 0.0989(2) 0.6358(3) 0.0632(10) Uani 1 1 d . . . . .
H17A H 0.2481 0.0815 0.6182 0.076 Uiso 1 1 calc R U . . .
H17B H 0.1751 0.1506 0.5963 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1155(3) 0.0396(3) 0.5802(3) 0.0743(11) Uani 1 1 d . . . . .
H18A H 0.0564 0.0599 0.5895 0.089 Uiso 1 1 calc R U . . .
H18B H 0.1131 0.0331 0.4904 0.089 Uiso 1 1 calc R U . . .
C19 C 0.1331(3) -0.0389(2) 0.6442(3) 0.0640(10) Uani 1 1 d . . . . .
H19A H 0.1888 -0.0617 0.6269 0.077 Uiso 1 1 calc R U . . .
H19B H 0.0826 -0.0748 0.6102 0.077 Uiso 1 1 calc R U . . .
C20 C 0.1430(2) -0.03170(18) 0.7844(3) 0.0484(7) Uani 1 1 d . . . . .
H20A H 0.1572 -0.0836 0.8238 0.058 Uiso 1 1 calc R U . . .
H20B H 0.0857 -0.0132 0.8027 0.058 Uiso 1 1 calc R U . . .
C21 C 0.19059(17) 0.10218(15) 1.0718(3) 0.0346(6) Uani 1 1 d . . . . .
H21 H 0.2029 0.1533 1.0345 0.042 Uiso 1 1 calc R U . . .
C22 C 0.08784(18) 0.08800(18) 1.0396(3) 0.0463(7) Uani 1 1 d . . . . .
H22A H 0.0657 0.0877 0.9483 0.056 Uiso 1 1 calc R U . . .
H22B H 0.0745 0.0363 1.0718 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0394(2) 0.1520(2) 1.0963(4) 0.0649(10) Uani 1 1 d . . . . .
H23A H 0.0492 0.2031 1.0591 0.078 Uiso 1 1 calc R U . . .
H23B H -0.0261 0.1414 1.0766 0.078 Uiso 1 1 calc R U . . .
C24 C 0.0730(3) 0.1564(3) 1.2355(4) 0.0781(12) Uani 1 1 d . . . . .
H24A H 0.0588 0.1069 1.2737 0.094 Uiso 1 1 calc R U . . .
H24B H 0.0419 0.1996 1.2689 0.094 Uiso 1 1 calc R U . . .
C25 C 0.1742(3) 0.1703(2) 1.2689(4) 0.0695(11) Uani 1 1 d . . . . .
H25A H 0.1954 0.1700 1.3603 0.083 Uiso 1 1 calc R U . . .
H25B H 0.1876 0.2224 1.2382 0.083 Uiso 1 1 calc R U . . .
C26 C 0.2241(2) 0.1078(2) 1.2127(3) 0.0480(7) Uani 1 1 d . . . . .
H26A H 0.2158 0.0565 1.2505 0.058 Uiso 1 1 calc R U . . .
H26B H 0.2893 0.1199 1.2324 0.058 Uiso 1 1 calc R U . . .
N1 N 0.52203(13) 0.16399(11) 0.73503(18) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.61199(14) 0.18470(12) 0.6120(2) 0.0317(5) Uani 1 1 d . . . . .
B1 B 0.2415(3) -0.0756(2) 1.0791(4) 0.0518(9) Uani 1 1 d . . . . .
H1A H 0.2693 -0.0740 1.1680 0.078 Uiso 1 1 calc R U . . .
H1B H 0.2726 -0.1143 1.0383 0.078 Uiso 1 1 calc R U . . .
H1C H 0.1778 -0.0900 1.0675 0.078 Uiso 1 1 calc R U . . .
P1 P 0.25061(4) 0.02532(4) 1.00775(6) 0.03085(15) Uani 1 1 d . . . . .
Br1 Br 0.59255(2) 0.41701(2) 0.76971(3) 0.03798(10) 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
C1 N2 1.318(3) . ?
C1 N1 1.342(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.344(4) . ?
C2 N1 1.385(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.376(3) . ?
C3 H3 0.9500 . ?
C4 N2 1.477(3) . ?
C4 C5 1.487(7) . ?
C4 C5B 1.561(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.566(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.557(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5B C6B 1.352(16) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B C7B 1.510(13) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8 C13 1.387(3) . ?
C8 C9 1.393(3) . ?
C8 N1 1.438(3) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 C14 1.505(4) . ?
C13 H13 0.9500 . ?
C14 P1 1.833(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(4) . ?
C15 C20 1.540(4) . ?
C15 P1 1.833(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.545(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.512(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.530(4) . ?
C21 C22 1.544(4) . ?
C21 P1 1.829(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.529(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.511(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
B1 P1 1.914(3) . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 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
N2 C1 N1 108.6(2) . . ?
N2 C1 H1 125.7 . . ?
N1 C1 H1 125.7 . . ?
C3 C2 N1 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.5(2) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
N2 C4 C5 114.3(3) . . ?
N2 C4 C5B 109.3(4) . . ?
N2 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 111.1(5) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.6(7) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6B C5B C4 115.7(8) . . ?
C6B C5B H5C 108.4 . . ?
C4 C5B H5C 108.4 . . ?
C6B C5B H5D 108.4 . . ?
C4 C5B H5D 108.4 . . ?
H5C C5B H5D 107.4 . . ?
C5B C6B C7B 115.3(11) . . ?
C5B C6B H6C 108.4 . . ?
C7B C6B H6C 108.4 . . ?
C5B C6B H6D 108.4 . . ?
C7B C6B H6D 108.4 . . ?
H6C C6B H6D 107.5 . . ?
C6B C7B H7D 109.5 . . ?
C6B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C6B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C13 C8 C9 121.3(2) . . ?
C13 C8 N1 119.2(2) . . ?
C9 C8 N1 119.5(2) . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C14 119.0(2) . . ?
C11 C12 C14 122.3(2) . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C14 P1 117.87(17) . . ?
C12 C14 H14A 107.8 . . ?
P1 C14 H14A 107.8 . . ?
C12 C14 H14B 107.8 . . ?
P1 C14 H14B 107.8 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 C20 110.6(2) . . ?
C16 C15 P1 116.75(19) . . ?
C20 C15 P1 112.96(19) . . ?
C16 C15 H15 105.1 . . ?
C20 C15 H15 105.1 . . ?
P1 C15 H15 105.1 . . ?
C17 C16 C15 110.2(3) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.0(3) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.8(3) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 109.7(3) . . ?
C19 C20 H20A 109.7 . . ?
C15 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C15 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 109.7(2) . . ?
C26 C21 P1 110.8(2) . . ?
C22 C21 P1 111.39(18) . . ?
C26 C21 H21 108.3 . . ?
C22 C21 H21 108.3 . . ?
P1 C21 H21 108.3 . . ?
C23 C22 C21 110.4(2) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.6(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 110.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 111.2(3) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 112.0(3) . . ?
C25 C26 H26A 109.2 . . ?
C21 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C21 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C1 N1 C2 108.1(2) . . ?
C1 N1 C8 125.5(2) . . ?
C2 N1 C8 126.5(2) . . ?
C1 N2 C3 108.9(2) . . ?
C1 N2 C4 125.0(2) . . ?
C3 N2 C4 126.1(2) . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C21 P1 C15 110.39(12) . . ?
C21 P1 C14 106.66(12) . . ?
C15 P1 C14 104.70(12) . . ?
C21 P1 B1 113.58(16) . . ?
C15 P1 B1 113.89(15) . . ?
C14 P1 B1 106.90(15) . . ?

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
N1 C2 C3 N2 0.3(3) . . . . ?
N2 C4 C5 C6 -73.1(5) . . . . ?
C5B C4 C5 C6 10.7(11) . . . . ?
C4 C5 C6 C7 175.9(5) . . . . ?
N2 C4 C5B C6B 69.6(10) . . . . ?
C5 C4 C5B C6B -36.7(11) . . . . ?
C4 C5B C6B C7B 175.1(9) . . . . ?
C13 C8 C9 C10 1.9(3) . . . . ?
N1 C8 C9 C10 -177.4(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C10 C11 C12 C13 2.8(3) . . . . ?
C10 C11 C12 C14 -177.5(2) . . . . ?
C11 C12 C13 C8 -1.0(3) . . . . ?
C14 C12 C13 C8 179.4(2) . . . . ?
C9 C8 C13 C12 -1.4(3) . . . . ?
N1 C8 C13 C12 177.8(2) . . . . ?
C13 C12 C14 P1 -106.1(2) . . . . ?
C11 C12 C14 P1 74.3(3) . . . . ?
C20 C15 C16 C17 -58.5(3) . . . . ?
P1 C15 C16 C17 170.5(2) . . . . ?
C15 C16 C17 C18 56.8(4) . . . . ?
C16 C17 C18 C19 -55.5(5) . . . . ?
C17 C18 C19 C20 55.7(4) . . . . ?
C18 C19 C20 C15 -56.8(4) . . . . ?
C16 C15 C20 C19 57.9(3) . . . . ?
P1 C15 C20 C19 -169.2(2) . . . . ?
C26 C21 C22 C23 55.8(3) . . . . ?
P1 C21 C22 C23 178.8(2) . . . . ?
C21 C22 C23 C24 -57.6(4) . . . . ?
C22 C23 C24 C25 57.2(5) . . . . ?
C23 C24 C25 C26 -55.9(5) . . . . ?
C24 C25 C26 C21 56.0(4) . . . . ?
C22 C21 C26 C25 -55.6(3) . . . . ?
P1 C21 C26 C25 -179.0(2) . . . . ?
N2 C1 N1 C2 0.2(3) . . . . ?
N2 C1 N1 C8 179.6(2) . . . . ?
C3 C2 N1 C1 -0.3(3) . . . . ?
C3 C2 N1 C8 -179.7(2) . . . . ?
C13 C8 N1 C1 -156.7(2) . . . . ?
C9 C8 N1 C1 22.5(3) . . . . ?
C13 C8 N1 C2 22.5(3) . . . . ?
C9 C8 N1 C2 -158.3(2) . . . . ?
N1 C1 N2 C3 0.0(3) . . . . ?
N1 C1 N2 C4 177.8(2) . . . . ?
C2 C3 N2 C1 -0.2(3) . . . . ?
C2 C3 N2 C4 -178.0(2) . . . . ?
C5 C4 N2 C1 114.6(4) . . . . ?
C5B C4 N2 C1 87.9(5) . . . . ?
C5 C4 N2 C3 -67.9(4) . . . . ?
C5B C4 N2 C3 -94.5(5) . . . . ?
C26 C21 P1 C15 -173.71(18) . . . . ?
C22 C21 P1 C15 63.9(2) . . . . ?
C26 C21 P1 C14 -60.5(2) . . . . ?
C22 C21 P1 C14 177.0(2) . . . . ?
C26 C21 P1 B1 57.0(2) . . . . ?
C22 C21 P1 B1 -65.5(2) . . . . ?
C16 C15 P1 C21 34.6(2) . . . . ?
C20 C15 P1 C21 -95.2(2) . . . . ?
C16 C15 P1 C14 -79.8(2) . . . . ?
C20 C15 P1 C14 150.3(2) . . . . ?
C16 C15 P1 B1 163.8(2) . . . . ?
C20 C15 P1 B1 33.9(3) . . . . ?
C12 C14 P1 C21 -68.2(2) . . . . ?
C12 C14 P1 C15 48.9(2) . . . . ?
C12 C14 P1 B1 170.0(2) . . . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4

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

data_pbts141014
_database_code_depnum_ccdc_archive 'CCDC 1445703'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H35 Au2 Cl2 N2 P'
_chemical_formula_sum            'C22 H35 Au2 Cl2 N2 P'
_chemical_formula_weight         823.32

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

_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                   9.8610(4)
_cell_length_b                   10.6359(5)
_cell_length_c                   13.6462(6)
_cell_angle_alpha                112.0670(10)
_cell_angle_beta                 95.9000(10)
_cell_angle_gamma                97.7430(10)
_cell_volume                     1295.81(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      31.14

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.588
_shelx_estimated_absorpt_T_min   0.167
_shelx_estimated_absorpt_T_max   0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4296
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23332
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         31.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8314
_reflns_number_gt                6769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0438P)²+5.2828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8314
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
C1 C 0.8608(6) 0.8143(5) 0.4391(4) 0.0246(9) Uani 1 1 d . . . . .
C2 C 1.0813(6) 0.8170(6) 0.4084(5) 0.0324(11) Uani 1 1 d . . . . .
H2 H 1.1786 0.8203 0.4198 0.039 Uiso 1 1 calc R U . . .
C3 C 1.0034(6) 0.8056(6) 0.3176(5) 0.0306(11) Uani 1 1 d . . . . .
H3 H 1.0353 0.8003 0.2531 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0394(6) 0.8301(6) 0.5904(4) 0.0296(11) Uani 1 1 d . . . . .
H4A H 0.9637 0.8518 0.6329 0.036 Uiso 1 1 calc R U . . .
H4B H 1.1207 0.9058 0.6264 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0773(6) 0.6961(6) 0.5881(4) 0.0295(11) Uani 1 1 d . . . . .
H5A H 0.9929 0.6230 0.5601 0.035 Uiso 1 1 calc R U . . .
H5B H 1.1443 0.6687 0.5382 0.035 Uiso 1 1 calc R U . . .
C6 C 1.1401(6) 0.7054(7) 0.6970(5) 0.0359(13) Uani 1 1 d . . . . .
H6A H 1.0773 0.7412 0.7488 0.043 Uiso 1 1 calc R U . . .
H6B H 1.2296 0.7715 0.7220 0.043 Uiso 1 1 calc R U . . .
C7 C 1.1644(8) 0.5656(9) 0.6941(6) 0.0499(17) Uani 1 1 d . . . . .
H7A H 1.0751 0.5019 0.6749 0.075 Uiso 1 1 calc R U . . .
H7B H 1.2102 0.5769 0.7649 0.075 Uiso 1 1 calc R U . . .
H7C H 1.2234 0.5280 0.6407 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7519(5) 0.7966(5) 0.2608(4) 0.0241(9) Uani 1 1 d . . . . .
C9 C 0.6551(5) 0.8811(5) 0.2952(4) 0.0250(10) Uani 1 1 d . . . . .
H9 H 0.6666 0.9440 0.3679 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5425(6) 0.8723(6) 0.2223(4) 0.0287(10) Uani 1 1 d . . . . .
H10 H 0.4741 0.9266 0.2456 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5289(5) 0.7845(6) 0.1154(4) 0.0268(10) Uani 1 1 d . . . . .
H11 H 0.4504 0.7784 0.0661 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6290(5) 0.7053(5) 0.0795(4) 0.0236(9) Uani 1 1 d . . . . .
C13 C 0.7398(5) 0.7085(5) 0.1534(4) 0.0226(9) Uani 1 1 d . . . . .
H13 H 0.8061 0.6512 0.1308 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6133(5) 0.6140(5) -0.0385(4) 0.0252(10) Uani 1 1 d . . . . .
H14A H 0.5167 0.6047 -0.0724 0.030 Uiso 1 1 calc R U . . .
H14B H 0.6269 0.5208 -0.0450 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7135(6) 0.8533(5) -0.0980(4) 0.0252(10) Uani 1 1 d . . . . .
C16 C 0.7829(7) 0.9504(5) 0.0174(4) 0.0320(12) Uani 1 1 d . . . . .
H16A H 0.7714 1.0451 0.0302 0.048 Uiso 1 1 calc R U . . .
H16B H 0.8820 0.9470 0.0268 0.048 Uiso 1 1 calc R U . . .
H16C H 0.7393 0.9208 0.0685 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5633(7) 0.8699(6) -0.1170(5) 0.0361(13) Uani 1 1 d . . . . .
H17A H 0.5113 0.8404 -0.0695 0.054 Uiso 1 1 calc R U . . .
H17B H 0.5217 0.8130 -0.1919 0.054 Uiso 1 1 calc R U . . .
H17C H 0.5604 0.9670 -0.1019 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7960(7) 0.8969(6) -0.1743(5) 0.0386(14) Uani 1 1 d . . . . .
H18A H 0.7445 0.8515 -0.2477 0.058 Uiso 1 1 calc R U . . .
H18B H 0.8868 0.8693 -0.1718 0.058 Uiso 1 1 calc R U . . .
H18C H 0.8090 0.9973 -0.1517 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6679(5) 0.5408(5) -0.2551(4) 0.0229(9) Uani 1 1 d . . . . .
C20 C 0.5182(7) 0.5389(8) -0.2970(6) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.4868 0.4604 -0.3660 0.084 Uiso 1 1 calc R U . . .
H20B H 0.5121 0.6250 -0.3063 0.084 Uiso 1 1 calc R U . . .
H20C H 0.4592 0.5300 -0.2455 0.084 Uiso 1 1 calc R U . . .
C21 C 0.7589(8) 0.5634(7) -0.3335(5) 0.0446(16) Uani 1 1 d . . . . .
H21A H 0.8569 0.5834 -0.3012 0.067 Uiso 1 1 calc R U . . .
H21B H 0.7370 0.6414 -0.3497 0.067 Uiso 1 1 calc R U . . .
H21C H 0.7411 0.4800 -0.3999 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6793(9) 0.4011(6) -0.2524(5) 0.0487(18) Uani 1 1 d . . . . .
H22A H 0.6075 0.3752 -0.2152 0.073 Uiso 1 1 calc R U . . .
H22B H 0.7711 0.4065 -0.2143 0.073 Uiso 1 1 calc R U . . .
H22C H 0.6665 0.3316 -0.3259 0.073 Uiso 1 1 calc R U . . .
N1 N 0.9943(5) 0.8230(5) 0.4816(3) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.8672(5) 0.8030(5) 0.3362(3) 0.0251(8) Uani 1 1 d . . . . .
P1 P 0.73231(12) 0.67320(12) -0.11536(9) 0.0187(2) Uani 1 1 d . . . . .
Cl1 Cl 0.48061(12) 0.80445(13) 0.56779(9) 0.0254(2) Uani 1 1 d . . . . .
Cl2 Cl 1.17617(12) 0.66276(15) 0.00974(13) 0.0349(3) Uani 1 1 d . . . . .
Au1 Au 0.68924(2) 0.81032(2) 0.50307(2) 0.02436(6) Uani 1 1 d . . . . .
Au2 Au 0.95097(2) 0.66638(2) -0.05744(2) 0.02667(6) 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
C1 N1 1.359(7) . ?
C1 N2 1.373(6) . ?
C1 Au1 1.985(5) . ?
C2 C3 1.344(8) . ?
C2 N1 1.371(7) . ?
C2 H2 0.9500 . ?
C3 N2 1.391(7) . ?
C3 H3 0.9500 . ?
C4 N1 1.477(7) . ?
C4 C5 1.512(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.511(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.393(7) . ?
C8 C9 1.395(7) . ?
C8 N2 1.429(7) . ?
C9 C10 1.380(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(7) . ?
C12 C14 1.514(7) . ?
C13 H13 0.9500 . ?
C14 P1 1.850(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.522(8) . ?
C15 C16 1.543(7) . ?
C15 C18 1.548(7) . ?
C15 P1 1.877(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.518(8) . ?
C19 C20 1.522(8) . ?
C19 C21 1.530(8) . ?
C19 P1 1.875(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
P1 Au2 2.2392(12) . ?
Cl1 Au1 2.3231(11) . ?
Cl2 Au2 2.3248(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.3(4) . . ?
N1 C1 Au1 130.0(4) . . ?
N2 C1 Au1 125.6(4) . . ?
C3 C2 N1 107.3(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.9(5) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N1 C4 C5 111.9(4) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 113.2(5) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 112.0(5) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.0(5) . . ?
C13 C8 N2 119.4(4) . . ?
C9 C8 N2 119.6(4) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 C14 119.3(5) . . ?
C13 C12 C14 121.3(5) . . ?
C8 C13 C12 119.3(4) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C12 C14 P1 116.2(3) . . ?
C12 C14 H14A 108.2 . . ?
P1 C14 H14A 108.2 . . ?
C12 C14 H14B 108.2 . . ?
P1 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C17 C15 C16 109.8(5) . . ?
C17 C15 C18 109.9(5) . . ?
C16 C15 C18 106.8(5) . . ?
C17 C15 P1 113.5(4) . . ?
C16 C15 P1 107.3(4) . . ?
C18 C15 P1 109.3(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 109.1(6) . . ?
C22 C19 C21 107.9(5) . . ?
C20 C19 C21 108.4(6) . . ?
C22 C19 P1 106.8(4) . . ?
C20 C19 P1 113.3(4) . . ?
C21 C19 P1 111.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C2 111.3(4) . . ?
C1 N1 C4 124.6(4) . . ?
C2 N1 C4 124.0(5) . . ?
C1 N2 C3 110.2(4) . . ?
C1 N2 C8 124.9(4) . . ?
C3 N2 C8 124.8(4) . . ?
C14 P1 C19 101.7(2) . . ?
C14 P1 C15 108.5(2) . . ?
C19 P1 C15 113.9(2) . . ?
C14 P1 Au2 109.84(18) . . ?
C19 P1 Au2 111.38(16) . . ?
C15 P1 Au2 111.04(17) . . ?
C1 Au1 Cl1 176.39(15) . . ?
P1 Au2 Cl2 177.69(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
N1 C2 C3 N2 -0.7(7) . . . . ?
N1 C4 C5 C6 173.1(5) . . . . ?
C4 C5 C6 C7 174.5(5) . . . . ?
C13 C8 C9 C10 2.9(8) . . . . ?
N2 C8 C9 C10 -178.7(5) . . . . ?
C8 C9 C10 C11 -2.6(8) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C10 C11 C12 C13 3.8(8) . . . . ?
C10 C11 C12 C14 -178.0(5) . . . . ?
C9 C8 C13 C12 0.1(8) . . . . ?
N2 C8 C13 C12 -178.2(5) . . . . ?
C11 C12 C13 C8 -3.5(7) . . . . ?
C14 C12 C13 C8 178.4(4) . . . . ?
C11 C12 C14 P1 106.8(5) . . . . ?
C13 C12 C14 P1 -75.1(6) . . . . ?
N2 C1 N1 C2 -0.2(6) . . . . ?
Au1 C1 N1 C2 177.5(4) . . . . ?
N2 C1 N1 C4 -177.0(5) . . . . ?
Au1 C1 N1 C4 0.7(8) . . . . ?
C3 C2 N1 C1 0.6(7) . . . . ?
C3 C2 N1 C4 177.4(5) . . . . ?
C5 C4 N1 C1 106.6(6) . . . . ?
C5 C4 N1 C2 -69.8(7) . . . . ?
N1 C1 N2 C3 -0.3(6) . . . . ?
Au1 C1 N2 C3 -178.1(4) . . . . ?
N1 C1 N2 C8 -177.3(5) . . . . ?
Au1 C1 N2 C8 4.8(7) . . . . ?
C2 C3 N2 C1 0.6(6) . . . . ?
C2 C3 N2 C8 177.7(5) . . . . ?
C13 C8 N2 C1 -141.0(5) . . . . ?
C9 C8 N2 C1 40.6(7) . . . . ?
C13 C8 N2 C3 42.3(7) . . . . ?
C9 C8 N2 C3 -136.1(5) . . . . ?
C12 C14 P1 C19 -175.7(4) . . . . ?
C12 C14 P1 C15 -55.3(5) . . . . ?
C12 C14 P1 Au2 66.3(4) . . . . ?
C22 C19 P1 C14 -58.7(5) . . . . ?
C20 C19 P1 C14 61.5(5) . . . . ?
C21 C19 P1 C14 -176.1(5) . . . . ?
C22 C19 P1 C15 -175.2(4) . . . . ?
C20 C19 P1 C15 -55.0(6) . . . . ?
C21 C19 P1 C15 67.4(5) . . . . ?
C22 C19 P1 Au2 58.3(4) . . . . ?
C20 C19 P1 Au2 178.5(5) . . . . ?
C21 C19 P1 Au2 -59.2(5) . . . . ?
C17 C15 P1 C14 -48.9(4) . . . . ?
C16 C15 P1 C14 72.6(4) . . . . ?
C18 C15 P1 C14 -171.9(4) . . . . ?
C17 C15 P1 C19 63.6(4) . . . . ?
C16 C15 P1 C19 -174.9(3) . . . . ?
C18 C15 P1 C19 -59.5(5) . . . . ?
C17 C15 P1 Au2 -169.7(3) . . . . ?
C16 C15 P1 Au2 -48.2(4) . . . . ?
C18 C15 P1 Au2 67.3(4) . . . . ?

_refine_diff_density_max         2.939
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.199

_shelxl_version_number           2013-4

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

data_pbts150108
_database_code_depnum_ccdc_archive 'CCDC 1445704'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 Ag2 N4 P2, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H58 Ag2 B2 Cl4 F8 N4 P2'
_chemical_formula_weight         1356.14

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1207(13)
_cell_length_b                   13.5275(9)
_cell_length_c                   24.0052(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.636(2)
_cell_angle_gamma                90
_cell_volume                     5865.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5891
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.82

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56272
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         28.041
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14197
_reflns_number_gt                8348
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0712P)²+13.9269P] 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         14197
_refine_ls_number_parameters     663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3756(3) 0.3809(4) 0.4301(2) 0.0259(13) Uani 1 1 d . . . . .
C2 C 0.4486(4) 0.2859(5) 0.3813(3) 0.0393(16) Uani 1 1 d . . . . .
H2 H 0.4700 0.2287 0.3662 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4688(4) 0.3786(5) 0.3737(3) 0.0379(16) Uani 1 1 d . . . . .
H3 H 0.5065 0.4006 0.3515 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3504(4) 0.2008(5) 0.4318(3) 0.0431(17) Uani 1 1 d . . . . .
H4A H 0.3293 0.1668 0.3976 0.052 Uiso 1 1 calc R U . . .
H4B H 0.3086 0.2225 0.4530 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3965(4) 0.1283(5) 0.4668(3) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.4200 0.1627 0.5000 0.062 Uiso 1 1 calc R U . . .
H5B H 0.4364 0.1028 0.4449 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3514(6) 0.0422(6) 0.4858(5) 0.079(3) Uani 1 1 d . . . . .
H6A H 0.3107 0.0680 0.5067 0.095 Uiso 1 1 calc R U . . .
H6B H 0.3288 0.0070 0.4524 0.095 Uiso 1 1 calc R U . . .
C7 C 0.3952(7) -0.0289(8) 0.5214(5) 0.109(4) Uani 1 1 d . . . . .
H7A H 0.4367 -0.0531 0.5015 0.164 Uiso 1 1 calc R U . . .
H7B H 0.3638 -0.0847 0.5303 0.164 Uiso 1 1 calc R U . . .
H7C H 0.4143 0.0039 0.5560 0.164 Uiso 1 1 calc R U . . .
C8 C 0.4277(3) 0.5435(4) 0.4052(2) 0.0244(12) Uani 1 1 d . . . . .
C9 C 0.4292(3) 0.5940(5) 0.4550(3) 0.0327(14) Uani 1 1 d . . . . .
H9 H 0.4304 0.5594 0.4895 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4290(4) 0.6963(5) 0.4538(3) 0.0349(15) Uani 1 1 d . . . . .
H10 H 0.4310 0.7322 0.4878 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4260(3) 0.7468(4) 0.4038(3) 0.0307(14) Uani 1 1 d . . . . .
H11 H 0.4248 0.8170 0.4038 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4248(3) 0.6957(4) 0.3534(2) 0.0261(13) Uani 1 1 d . . . . .
C13 C 0.4269(3) 0.5925(4) 0.3548(2) 0.0241(12) Uani 1 1 d . . . . .
H13 H 0.4277 0.5561 0.3210 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4189(3) 0.7472(4) 0.2980(2) 0.0279(13) Uani 1 1 d . . . . .
H14A H 0.4564 0.7200 0.2743 0.033 Uiso 1 1 calc R U . . .
H14B H 0.4292 0.8185 0.3036 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3292(3) 0.7870(4) 0.1940(3) 0.0299(14) Uani 1 1 d . . . . .
C16 C 0.3159(4) 0.7292(6) 0.1463(3) 0.0488(19) Uani 1 1 d . . . . .
H16 H 0.3052 0.6608 0.1496 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3182(5) 0.7716(6) 0.0938(3) 0.056(2) Uani 1 1 d . . . . .
H17 H 0.3097 0.7317 0.0614 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3326(4) 0.8695(7) 0.0883(3) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.3331 0.8980 0.0522 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3462(4) 0.9269(6) 0.1349(3) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.3572 0.9951 0.1308 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3444(4) 0.8868(5) 0.1878(3) 0.0392(16) Uani 1 1 d . . . . .
H20 H 0.3534 0.9276 0.2198 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2641(3) 0.8115(4) 0.2972(2) 0.0268(13) Uani 1 1 d . . . . .
C22 C 0.2848(4) 0.9037(4) 0.3185(3) 0.0315(14) Uani 1 1 d . . . . .
H22 H 0.3351 0.9241 0.3191 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2328(4) 0.9662(5) 0.3388(3) 0.0392(16) Uani 1 1 d . . . . .
H23 H 0.2474 1.0297 0.3526 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1607(4) 0.9375(5) 0.3391(3) 0.0431(17) Uani 1 1 d . . . . .
H24 H 0.1252 0.9808 0.3530 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1394(4) 0.8453(6) 0.3192(3) 0.0463(18) Uani 1 1 d . . . . .
H25 H 0.0892 0.8252 0.3194 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1907(4) 0.7820(5) 0.2991(3) 0.0357(15) Uani 1 1 d . . . . .
H26 H 0.1759 0.7180 0.2864 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2719(3) 0.4082(4) 0.2673(2) 0.0272(13) Uani 1 1 d . . . . .
C28 C 0.2841(3) 0.2445(4) 0.2729(3) 0.0322(14) Uani 1 1 d . . . . .
H28 H 0.3040 0.1802 0.2687 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2229(3) 0.2667(4) 0.2978(3) 0.0324(14) Uani 1 1 d . . . . .
H29 H 0.1908 0.2219 0.3145 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3814(3) 0.3385(5) 0.2259(3) 0.0397(17) Uani 1 1 d . . . . .
H30A H 0.4168 0.2881 0.2417 0.048 Uiso 1 1 calc R U . . .
H30B H 0.4039 0.4043 0.2338 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3705(6) 0.3247(8) 0.1646(4) 0.084(2) Uani 1 1 d . . . . .
H31A H 0.4177 0.3397 0.1482 0.101 Uiso 1 1 calc R U . . .
H31B H 0.3332 0.3729 0.1492 0.101 Uiso 1 1 calc R U . . .
C32 C 0.3458(6) 0.2222(8) 0.1466(4) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.3805 0.1736 0.1653 0.101 Uiso 1 1 calc R U . . .
H32B H 0.2963 0.2099 0.1599 0.101 Uiso 1 1 calc R U . . .
C33 C 0.3419(6) 0.2045(8) 0.0872(4) 0.088(3) Uani 1 1 d . . . . .
H33A H 0.3095 0.2539 0.0679 0.132 Uiso 1 1 calc R U . . .
H33B H 0.3220 0.1382 0.0791 0.132 Uiso 1 1 calc R U . . .
H33C H 0.3916 0.2095 0.0740 0.132 Uiso 1 1 calc R U . . .
C34 C 0.1613(3) 0.4254(4) 0.3196(2) 0.0240(12) Uani 1 1 d . . . . .
C35 C 0.1215(3) 0.4985(5) 0.2893(3) 0.0324(14) Uani 1 1 d . . . . .
H35 H 0.1288 0.5104 0.2511 0.039 Uiso 1 1 calc R U . . .
C36 C 0.0708(4) 0.5532(5) 0.3166(3) 0.0391(16) Uani 1 1 d . . . . .
H36 H 0.0434 0.6037 0.2968 0.047 Uiso 1 1 calc R U . . .
C37 C 0.0591(3) 0.5359(5) 0.3724(3) 0.0344(15) Uani 1 1 d . . . . .
H37 H 0.0241 0.5744 0.3903 0.041 Uiso 1 1 calc R U . . .
C38 C 0.0988(3) 0.4623(4) 0.4017(2) 0.0235(12) Uani 1 1 d . . . . .
C39 C 0.1489(3) 0.4053(4) 0.3746(2) 0.0226(12) Uani 1 1 d . . . . .
H39 H 0.1745 0.3526 0.3939 0.027 Uiso 1 1 calc R U . . .
C40 C 0.0905(3) 0.4467(4) 0.4629(2) 0.0268(13) Uani 1 1 d . . . . .
H40A H 0.0853 0.3753 0.4707 0.032 Uiso 1 1 calc R U . . .
H40B H 0.0455 0.4809 0.4737 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1646(3) 0.6280(4) 0.4921(2) 0.0241(12) Uani 1 1 d . . . . .
C42 C 0.2181(3) 0.6755(4) 0.4640(2) 0.0315(14) Uani 1 1 d . . . . .
H42 H 0.2588 0.6390 0.4521 0.038 Uiso 1 1 calc R U . . .
C43 C 0.2126(4) 0.7751(5) 0.4531(3) 0.0406(17) Uani 1 1 d . . . . .
H43 H 0.2492 0.8071 0.4334 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1539(5) 0.8292(5) 0.4708(3) 0.0484(19) Uani 1 1 d . . . . .
H44 H 0.1509 0.8983 0.4640 0.058 Uiso 1 1 calc R U . . .
C45 C 0.0996(4) 0.7822(5) 0.4983(3) 0.0433(17) Uani 1 1 d . . . . .
H45 H 0.0589 0.8188 0.5100 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1047(4) 0.6826(5) 0.5087(3) 0.0355(15) Uani 1 1 d . . . . .
H46 H 0.0672 0.6504 0.5273 0.043 Uiso 1 1 calc R U . . .
C47 C 0.1553(3) 0.4720(4) 0.5763(2) 0.0253(12) Uani 1 1 d . . . . .
C48 C 0.1599(3) 0.5443(5) 0.6175(3) 0.0344(15) Uani 1 1 d . . . . .
H48 H 0.1691 0.6109 0.6076 0.041 Uiso 1 1 calc R U . . .
C49 C 0.1514(4) 0.5206(5) 0.6725(3) 0.0408(16) Uani 1 1 d . . . . .
H49 H 0.1548 0.5707 0.7004 0.049 Uiso 1 1 calc R U . . .
C50 C 0.1377(4) 0.4237(6) 0.6871(3) 0.0453(18) Uani 1 1 d . . . . .
H50 H 0.1320 0.4072 0.7249 0.054 Uiso 1 1 calc R U . . .
C51 C 0.1325(4) 0.3513(6) 0.6469(3) 0.0483(19) Uani 1 1 d . . . . .
H51 H 0.1220 0.2851 0.6569 0.058 Uiso 1 1 calc R U . . .
C52 C 0.1423(4) 0.3746(5) 0.5920(3) 0.0371(15) Uani 1 1 d . . . . .
H52 H 0.1401 0.3238 0.5646 0.044 Uiso 1 1 calc R U . . .
C53 C 0.0164(5) 0.7665(9) 0.1665(5) 0.112(5) Uani 1 1 d . . . . .
H53A H 0.0240 0.8377 0.1595 0.134 Uiso 1 1 calc R U . . .
H53B H -0.0181 0.7410 0.1357 0.134 Uiso 1 1 calc R U . . .
C54 C 0.9015(6) 0.9690(9) 0.4105(4) 0.094(4) Uani 1 1 d . . . . .
H54A H 0.9177 1.0374 0.4197 0.113 Uiso 1 1 calc R U . . .
H54B H 0.8997 0.9317 0.4459 0.113 Uiso 1 1 calc R U . . .
N1 N 0.3905(3) 0.2876(3) 0.4154(2) 0.0314(12) Uani 1 1 d . . . . .
N2 N 0.4248(2) 0.4371(3) 0.4042(2) 0.0264(10) Uani 1 1 d . . . . .
N3 N 0.3134(3) 0.3313(3) 0.2543(2) 0.0277(11) Uani 1 1 d . . . . .
N4 N 0.2159(3) 0.3686(3) 0.29417(19) 0.0244(10) Uani 1 1 d . . . . .
B1 B 0.5216(4) 0.5468(5) 0.2027(4) 0.0403(19) Uani 1 1 d . . . . .
B2 B 0.1324(6) 0.3389(6) 0.9509(4) 0.061(3) Uani 1 1 d . . . . .
F1 F 0.4598(3) 0.5985(5) 0.1918(3) 0.105(2) Uani 1 1 d . . . . .
F2 F 0.5820(4) 0.6018(5) 0.2077(4) 0.150(3) Uani 1 1 d . . . . .
F3 F 0.5286(4) 0.4823(5) 0.1600(3) 0.105(2) Uani 1 1 d . . . . .
F4 F 0.5173(3) 0.4897(4) 0.2496(2) 0.0927(18) Uani 1 1 d . . . . .
F5 F 0.1817(4) 0.2712(4) 0.9790(2) 0.0967(10) Uani 1 1 d . . . . .
F6 F 0.1451(4) 0.3378(4) 0.8956(3) 0.0967(10) Uani 1 1 d . . . . .
F7 F 0.0642(4) 0.3026(4) 0.9572(2) 0.0967(10) Uani 1 1 d . . . . .
F8 F 0.1474(4) 0.4288(4) 0.9718(3) 0.0967(10) Uani 1 1 d . . . . .
P1 P 0.32547(9) 0.73084(11) 0.26233(6) 0.0250(3) Uani 1 1 d . . . . .
P2 P 0.17274(8) 0.49602(11) 0.50407(6) 0.0247(3) Uani 1 1 d . . . . .
Ag1 Ag 0.28347(2) 0.43149(3) 0.47061(2) 0.02818(12) Uani 1 1 d . . . . .
Ag2 Ag 0.29207(3) 0.56095(3) 0.26014(2) 0.03003(13) Uani 1 1 d . . . . .
Cl1 Cl 0.10262(15) 0.70459(18) 0.16435(10) 0.0792(7) Uani 1 1 d . . . . .
Cl2 Cl -0.02364(15) 0.7538(2) 0.22744(13) 0.1009(10) Uani 1 1 d . . . . .
Cl3 Cl 0.8148(2) 0.9702(4) 0.3743(2) 0.178(2) Uani 1 1 d . . . . .
Cl4 Cl 0.9612(3) 0.9151(4) 0.3702(3) 0.183(2) 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
C1 N1 1.343(7) . ?
C1 N2 1.360(7) . ?
C1 Ag1 2.113(6) . ?
C2 C3 1.323(9) . ?
C2 N1 1.384(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.375(7) . ?
C3 H3 0.9500 . ?
C4 N1 1.452(8) . ?
C4 C5 1.501(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.475(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.376(8) . ?
C8 C13 1.379(8) . ?
C8 N2 1.440(7) . ?
C9 C10 1.384(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(8) . ?
C12 C14 1.497(8) . ?
C13 H13 0.9500 . ?
C14 P1 1.848(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.388(9) . ?
C15 C16 1.392(9) . ?
C15 P1 1.815(6) . ?
C16 C17 1.387(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.357(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(8) . ?
C21 C26 1.391(8) . ?
C21 P1 1.811(6) . ?
C22 C23 1.385(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N3 1.336(7) . ?
C27 N4 1.355(7) . ?
C27 Ag2 2.108(6) . ?
C28 C29 1.336(8) . ?
C28 N3 1.378(7) . ?
C28 H28 0.9500 . ?
C29 N4 1.387(7) . ?
C29 H29 0.9500 . ?
C30 N3 1.458(7) . ?
C30 C31 1.482(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.510(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.443(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.384(8) . ?
C34 C35 1.395(8) . ?
C34 N4 1.428(7) . ?
C35 C36 1.385(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(7) . ?
C38 C40 1.505(8) . ?
C39 H39 0.9500 . ?
C40 P2 1.844(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.383(8) . ?
C41 C46 1.396(8) . ?
C41 P2 1.813(6) . ?
C42 C43 1.376(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.388(8) . ?
C47 C52 1.395(8) . ?
C47 P2 1.816(6) . ?
C48 C49 1.381(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 Cl2 1.695(12) . ?
C53 Cl1 1.776(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 Cl4 1.676(11) . ?
C54 Cl3 1.734(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
B1 F2 1.322(9) . ?
B1 F1 1.328(9) . ?
B1 F3 1.359(9) . ?
B1 F4 1.370(9) . ?
B2 F8 1.335(9) . ?
B2 F7 1.349(11) . ?
B2 F6 1.365(11) . ?
B2 F5 1.412(12) . ?
P1 Ag2 2.3761(15) . ?
P2 Ag1 2.3860(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.6(5) . . ?
N1 C1 Ag1 127.5(4) . . ?
N2 C1 Ag1 126.9(4) . . ?
C3 C2 N1 107.3(5) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 107.1(5) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
N1 C4 C5 114.4(6) . . ?
N1 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 112.5(7) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 113.4(9) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 121.5(5) . . ?
C9 C8 N2 120.6(5) . . ?
C13 C8 N2 118.0(5) . . ?
C8 C9 C10 118.5(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 118.4(5) . . ?
C11 C12 C14 122.4(5) . . ?
C13 C12 C14 119.1(5) . . ?
C8 C13 C12 120.0(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C14 P1 110.6(4) . . ?
C12 C14 H14A 109.5 . . ?
P1 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
P1 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 118.7(6) . . ?
C20 C15 P1 121.7(5) . . ?
C16 C15 P1 119.5(5) . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.7(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.9(7) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 118.5(5) . . ?
C22 C21 P1 123.6(5) . . ?
C26 C21 P1 117.8(5) . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
N3 C27 N4 105.1(5) . . ?
N3 C27 Ag2 129.7(4) . . ?
N4 C27 Ag2 124.6(4) . . ?
C29 C28 N3 108.1(5) . . ?
C29 C28 H28 126.0 . . ?
N3 C28 H28 126.0 . . ?
C28 C29 N4 105.6(5) . . ?
C28 C29 H29 127.2 . . ?
N4 C29 H29 127.2 . . ?
N3 C30 C31 114.0(6) . . ?
N3 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N3 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 114.3(8) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 115.1(9) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.3(5) . . ?
C39 C34 N4 118.3(5) . . ?
C35 C34 N4 120.4(5) . . ?
C36 C35 C34 117.8(6) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C35 C36 C37 121.6(6) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 119.5(5) . . ?
C37 C38 C40 120.5(5) . . ?
C39 C38 C40 119.9(5) . . ?
C34 C39 C38 120.0(5) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C40 P2 109.4(4) . . ?
C38 C40 H40A 109.8 . . ?
P2 C40 H40A 109.8 . . ?
C38 C40 H40B 109.8 . . ?
P2 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C46 119.0(5) . . ?
C42 C41 P2 118.9(4) . . ?
C46 C41 P2 122.0(5) . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 120.7(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C48 C47 C52 118.3(5) . . ?
C48 C47 P2 123.3(4) . . ?
C52 C47 P2 118.2(5) . . ?
C49 C48 C47 120.9(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.8(6) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.1(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.7(6) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
Cl2 C53 Cl1 114.6(6) . . ?
Cl2 C53 H53A 108.6 . . ?
Cl1 C53 H53A 108.6 . . ?
Cl2 C53 H53B 108.6 . . ?
Cl1 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
Cl4 C54 Cl3 108.4(6) . . ?
Cl4 C54 H54A 110.0 . . ?
Cl3 C54 H54A 110.0 . . ?
Cl4 C54 H54B 110.0 . . ?
Cl3 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C1 N1 C2 110.5(5) . . ?
C1 N1 C4 124.9(5) . . ?
C2 N1 C4 124.6(5) . . ?
C1 N2 C3 110.5(5) . . ?
C1 N2 C8 125.2(5) . . ?
C3 N2 C8 124.2(5) . . ?
C27 N3 C28 110.4(5) . . ?
C27 N3 C30 124.8(5) . . ?
C28 N3 C30 124.8(5) . . ?
C27 N4 C29 110.8(5) . . ?
C27 N4 C34 124.1(5) . . ?
C29 N4 C34 124.8(5) . . ?
F2 B1 F1 113.5(7) . . ?
F2 B1 F3 107.6(8) . . ?
F1 B1 F3 108.5(7) . . ?
F2 B1 F4 110.2(8) . . ?
F1 B1 F4 110.8(7) . . ?
F3 B1 F4 105.8(6) . . ?
F8 B2 F7 116.7(8) . . ?
F8 B2 F6 109.2(7) . . ?
F7 B2 F6 109.5(9) . . ?
F8 B2 F5 108.0(9) . . ?
F7 B2 F5 105.0(6) . . ?
F6 B2 F5 108.0(8) . . ?
C21 P1 C15 103.6(3) . . ?
C21 P1 C14 106.7(3) . . ?
C15 P1 C14 105.6(3) . . ?
C21 P1 Ag2 115.3(2) . . ?
C15 P1 Ag2 114.4(2) . . ?
C14 P1 Ag2 110.38(19) . . ?
C41 P2 C47 108.0(3) . . ?
C41 P2 C40 102.7(3) . . ?
C47 P2 C40 104.5(3) . . ?
C41 P2 Ag1 111.53(19) . . ?
C47 P2 Ag1 118.13(19) . . ?
C40 P2 Ag1 110.64(17) . . ?
C1 Ag1 P2 172.18(16) . . ?
C27 Ag2 P1 172.71(17) . . ?

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
N1 C2 C3 N2 1.6(8) . . . . ?
N1 C4 C5 C6 176.5(7) . . . . ?
C4 C5 C6 C7 -178.6(9) . . . . ?
C13 C8 C9 C10 0.8(9) . . . . ?
N2 C8 C9 C10 -177.4(5) . . . . ?
C8 C9 C10 C11 1.2(9) . . . . ?
C9 C10 C11 C12 -1.4(9) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C10 C11 C12 C14 177.9(5) . . . . ?
C9 C8 C13 C12 -2.4(8) . . . . ?
N2 C8 C13 C12 175.8(5) . . . . ?
C11 C12 C13 C8 2.1(8) . . . . ?
C14 C12 C13 C8 -176.1(5) . . . . ?
C11 C12 C14 P1 -106.4(6) . . . . ?
C13 C12 C14 P1 71.6(6) . . . . ?
C20 C15 C16 C17 0.2(10) . . . . ?
P1 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 C18 -0.7(12) . . . . ?
C16 C17 C18 C19 1.2(12) . . . . ?
C17 C18 C19 C20 -1.1(11) . . . . ?
C18 C19 C20 C15 0.6(11) . . . . ?
C16 C15 C20 C19 -0.2(10) . . . . ?
P1 C15 C20 C19 -179.6(5) . . . . ?
C26 C21 C22 C23 -2.8(9) . . . . ?
P1 C21 C22 C23 172.4(5) . . . . ?
C21 C22 C23 C24 1.2(10) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C24 C25 C26 C21 -1.7(11) . . . . ?
C22 C21 C26 C25 3.0(10) . . . . ?
P1 C21 C26 C25 -172.4(5) . . . . ?
N3 C28 C29 N4 -0.3(7) . . . . ?
N3 C30 C31 C32 -66.1(10) . . . . ?
C30 C31 C32 C33 -174.3(9) . . . . ?
C39 C34 C35 C36 2.4(9) . . . . ?
N4 C34 C35 C36 -178.2(5) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C35 C36 C37 C38 0.0(10) . . . . ?
C36 C37 C38 C39 -1.2(9) . . . . ?
C36 C37 C38 C40 176.1(6) . . . . ?
C35 C34 C39 C38 -3.7(8) . . . . ?
N4 C34 C39 C38 176.8(5) . . . . ?
C37 C38 C39 C34 3.1(8) . . . . ?
C40 C38 C39 C34 -174.3(5) . . . . ?
C37 C38 C40 P2 -104.7(6) . . . . ?
C39 C38 C40 P2 72.6(6) . . . . ?
C46 C41 C42 C43 0.7(9) . . . . ?
P2 C41 C42 C43 178.5(5) . . . . ?
C41 C42 C43 C44 0.7(10) . . . . ?
C42 C43 C44 C45 -1.5(11) . . . . ?
C43 C44 C45 C46 0.9(11) . . . . ?
C44 C45 C46 C41 0.5(11) . . . . ?
C42 C41 C46 C45 -1.3(10) . . . . ?
P2 C41 C46 C45 -179.0(5) . . . . ?
C52 C47 C48 C49 -0.4(9) . . . . ?
P2 C47 C48 C49 -175.3(5) . . . . ?
C47 C48 C49 C50 -0.3(10) . . . . ?
C48 C49 C50 C51 -0.2(10) . . . . ?
C49 C50 C51 C52 1.3(11) . . . . ?
C50 C51 C52 C47 -2.0(11) . . . . ?
C48 C47 C52 C51 1.5(10) . . . . ?
P2 C47 C52 C51 176.7(5) . . . . ?
N2 C1 N1 C2 0.6(7) . . . . ?
Ag1 C1 N1 C2 169.6(5) . . . . ?
N2 C1 N1 C4 -178.1(6) . . . . ?
Ag1 C1 N1 C4 -9.0(9) . . . . ?
C3 C2 N1 C1 -1.4(8) . . . . ?
C3 C2 N1 C4 177.3(6) . . . . ?
C5 C4 N1 C1 -117.6(7) . . . . ?
C5 C4 N1 C2 64.0(9) . . . . ?
N1 C1 N2 C3 0.4(7) . . . . ?
Ag1 C1 N2 C3 -168.7(5) . . . . ?
N1 C1 N2 C8 176.6(5) . . . . ?
Ag1 C1 N2 C8 7.5(8) . . . . ?
C2 C3 N2 C1 -1.3(8) . . . . ?
C2 C3 N2 C8 -177.5(6) . . . . ?
C9 C8 N2 C1 50.8(8) . . . . ?
C13 C8 N2 C1 -127.5(6) . . . . ?
C9 C8 N2 C3 -133.5(6) . . . . ?
C13 C8 N2 C3 48.2(8) . . . . ?
N4 C27 N3 C28 -0.2(7) . . . . ?
Ag2 C27 N3 C28 171.6(5) . . . . ?
N4 C27 N3 C30 -178.5(6) . . . . ?
Ag2 C27 N3 C30 -6.7(9) . . . . ?
C29 C28 N3 C27 0.3(7) . . . . ?
C29 C28 N3 C30 178.6(6) . . . . ?
C31 C30 N3 C27 -95.1(8) . . . . ?
C31 C30 N3 C28 86.9(9) . . . . ?
N3 C27 N4 C29 0.0(7) . . . . ?
Ag2 C27 N4 C29 -172.3(4) . . . . ?
N3 C27 N4 C34 174.7(5) . . . . ?
Ag2 C27 N4 C34 2.3(8) . . . . ?
C28 C29 N4 C27 0.2(7) . . . . ?
C28 C29 N4 C34 -174.4(5) . . . . ?
C39 C34 N4 C27 -128.3(6) . . . . ?
C35 C34 N4 C27 52.3(8) . . . . ?
C39 C34 N4 C29 45.7(8) . . . . ?
C35 C34 N4 C29 -133.8(6) . . . . ?
C22 C21 P1 C15 -75.5(6) . . . . ?
C26 C21 P1 C15 99.7(5) . . . . ?
C22 C21 P1 C14 35.7(6) . . . . ?
C26 C21 P1 C14 -149.1(5) . . . . ?
C22 C21 P1 Ag2 158.7(4) . . . . ?
C26 C21 P1 Ag2 -26.1(6) . . . . ?
C20 C15 P1 C21 50.5(6) . . . . ?
C16 C15 P1 C21 -128.9(5) . . . . ?
C20 C15 P1 C14 -61.5(6) . . . . ?
C16 C15 P1 C14 119.0(5) . . . . ?
C20 C15 P1 Ag2 176.9(5) . . . . ?
C16 C15 P1 Ag2 -2.6(6) . . . . ?
C12 C14 P1 C21 75.1(4) . . . . ?
C12 C14 P1 C15 -175.1(4) . . . . ?
C12 C14 P1 Ag2 -50.9(4) . . . . ?
C42 C41 P2 C47 134.4(5) . . . . ?
C46 C41 P2 C47 -47.9(6) . . . . ?
C42 C41 P2 C40 -115.5(5) . . . . ?
C46 C41 P2 C40 62.2(5) . . . . ?
C42 C41 P2 Ag1 3.0(5) . . . . ?
C46 C41 P2 Ag1 -179.3(5) . . . . ?
C48 C47 P2 C41 -19.1(6) . . . . ?
C52 C47 P2 C41 166.0(5) . . . . ?
C48 C47 P2 C40 -127.9(5) . . . . ?
C52 C47 P2 C40 57.2(5) . . . . ?
C48 C47 P2 Ag1 108.6(5) . . . . ?
C52 C47 P2 Ag1 -66.3(5) . . . . ?
C38 C40 P2 C41 67.5(4) . . . . ?
C38 C40 P2 C47 -179.8(4) . . . . ?
C38 C40 P2 Ag1 -51.7(4) . . . . ?

_refine_diff_density_max         2.069
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-4

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

data_pbts150205
_database_code_depnum_ccdc_archive 'CCDC 1445705'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 Ag2 N4 P2, 2(B F4)'
_chemical_formula_sum            'C52 H54 Ag2 B2 F8 N4 P2'
_chemical_formula_weight         1186.29

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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                   12.9281(3)
_cell_length_b                   14.7485(5)
_cell_length_c                   15.6314(4)
_cell_angle_alpha                79.243(2)
_cell_angle_beta                 69.194(2)
_cell_angle_gamma                87.054(2)
_cell_volume                     2736.76(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21665
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65311
_exptl_absorpt_correction_T_max  0.99798
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48076
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_av_R_equivalents  0.1460
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.406
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12554
_reflns_number_gt                6539
_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0991P)²] 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         12554
_refine_ls_number_parameters     625
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_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
C1 C 0.8102(4) 0.1455(4) 0.2298(4) 0.0341(12) Uani 1 1 d . . . . .
C2 C 0.6792(4) 0.0371(4) 0.3187(4) 0.0410(14) Uani 1 1 d . . . . .
H2 H 0.6435 -0.0213 0.3463 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6366(4) 0.1202(4) 0.3335(4) 0.0417(14) Uani 1 1 d . . . . .
H3 H 0.5646 0.1319 0.3739 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8617(5) -0.0191(4) 0.2178(4) 0.0441(15) Uani 1 1 d . . . . .
H4A H 0.8312 -0.0800 0.2553 0.053 Uiso 1 1 calc R U . . .
H4B H 0.9344 -0.0100 0.2229 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8766(5) -0.0178(4) 0.1174(4) 0.0502(16) Uani 1 1 d . . . . .
H5A H 0.9105 0.0422 0.0802 0.060 Uiso 1 1 calc R U . . .
H5B H 0.9291 -0.0667 0.0946 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7712(5) -0.0321(4) 0.1007(4) 0.0520(16) Uani 1 1 d . . . . .
H6A H 0.7174 0.0153 0.1249 0.062 Uiso 1 1 calc R U . . .
H6B H 0.7387 -0.0934 0.1351 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7918(7) -0.0263(5) -0.0023(4) 0.072(2) Uani 1 1 d . . . . .
H7A H 0.8150 0.0367 -0.0353 0.108 Uiso 1 1 calc R U . . .
H7B H 0.7236 -0.0427 -0.0101 0.108 Uiso 1 1 calc R U . . .
H7C H 0.8502 -0.0692 -0.0278 0.108 Uiso 1 1 calc R U . . .
C8 C 0.7083(4) 0.2832(4) 0.2820(4) 0.0366(13) Uani 1 1 d . . . . .
C9 C 0.7461(4) 0.3473(4) 0.1989(4) 0.0419(14) Uani 1 1 d . . . . .
H9 H 0.7722 0.3277 0.1404 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7444(5) 0.4402(4) 0.2043(4) 0.0442(14) Uani 1 1 d . . . . .
H10 H 0.7686 0.4851 0.1488 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7078(5) 0.4684(4) 0.2899(4) 0.0435(14) Uani 1 1 d . . . . .
H11 H 0.7102 0.5321 0.2923 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6677(4) 0.4046(4) 0.3721(4) 0.0367(13) Uani 1 1 d . . . . .
C13 C 0.6677(4) 0.3109(4) 0.3672(4) 0.0352(13) Uani 1 1 d . . . . .
H13 H 0.6398 0.2664 0.4226 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6308(4) 0.4318(4) 0.4664(4) 0.0353(13) Uani 1 1 d . . . . .
H14A H 0.5607 0.3988 0.5067 0.042 Uiso 1 1 calc R U . . .
H14B H 0.6166 0.4988 0.4600 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8469(4) 0.4878(4) 0.4541(4) 0.0337(12) Uani 1 1 d . . . . .
C16 C 0.9530(5) 0.4545(4) 0.4144(4) 0.0484(16) Uani 1 1 d . . . . .
H16 H 0.9653 0.3899 0.4220 0.058 Uiso 1 1 calc R U . . .
C17 C 1.0386(5) 0.5145(4) 0.3647(5) 0.0551(18) Uani 1 1 d . . . . .
H17 H 1.1105 0.4913 0.3379 0.066 Uiso 1 1 calc R U . . .
C18 C 1.0231(5) 0.6080(4) 0.3525(4) 0.0483(15) Uani 1 1 d . . . . .
H18 H 1.0838 0.6491 0.3178 0.058 Uiso 1 1 calc R U . . .
C19 C 0.9189(4) 0.6416(4) 0.3909(4) 0.0400(13) Uani 1 1 d . . . . .
H19 H 0.9076 0.7064 0.3822 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8301(4) 0.5820(4) 0.4421(4) 0.0350(13) Uani 1 1 d . . . . .
H20 H 0.7583 0.6056 0.4688 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6692(4) 0.4340(4) 0.6364(4) 0.0394(13) Uani 1 1 d . . . . .
C22 C 0.6115(5) 0.5150(4) 0.6513(4) 0.0502(16) Uani 1 1 d . . . . .
H22 H 0.6055 0.5579 0.5999 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5628(5) 0.5337(5) 0.7405(4) 0.0563(18) Uani 1 1 d . . . . .
H23 H 0.5228 0.5889 0.7504 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5728(5) 0.4708(6) 0.8154(5) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.5394 0.4831 0.8768 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6312(5) 0.3910(6) 0.8006(5) 0.066(2) Uani 1 1 d . . . . .
H25 H 0.6392 0.3488 0.8517 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6779(4) 0.3719(4) 0.7120(4) 0.0455(15) Uani 1 1 d . . . . .
H26 H 0.7164 0.3159 0.7026 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8490(5) 0.1197(4) 0.4819(4) 0.0385(13) Uani 1 1 d . . . . .
C28 C 0.8437(5) -0.0288(4) 0.4662(4) 0.0451(14) Uani 1 1 d . . . . .
H28 H 0.8169 -0.0897 0.4736 0.054 Uiso 1 1 calc R U . . .
C29 C 0.9465(5) 0.0045(4) 0.4130(4) 0.0381(13) Uani 1 1 d . . . . .
H29 H 1.0051 -0.0282 0.3756 0.046 Uiso 1 1 calc R U . . .
C30 C 0.6731(6) 0.0346(6) 0.5763(5) 0.0809(18) Uani 1 1 d D . . . .
H30A H 0.6376 -0.0230 0.5754 0.097 Uiso 1 1 calc R U . A 1
H30B H 0.6296 0.0870 0.5583 0.097 Uiso 1 1 calc R U . A 1
C31 C 0.6691(14) 0.0344(13) 0.6778(7) 0.0809(18) Uani 0.5 1 d D . P B 1
H31A H 0.6996 -0.0247 0.6993 0.097 Uiso 0.5 1 calc R U P B 1
H31B H 0.7193 0.0843 0.6749 0.097 Uiso 0.5 1 calc R U P B 1
C32 C 0.5549(14) 0.0470(11) 0.7529(10) 0.0809(18) Uani 0.5 1 d D . P B 1
H32A H 0.4931 0.0282 0.7362 0.097 Uiso 0.5 1 calc R U P B 1
H32B H 0.5445 0.1115 0.7635 0.097 Uiso 0.5 1 calc R U P B 1
C33 C 0.5664(13) -0.0210(12) 0.8403(10) 0.0809(18) Uani 0.5 1 d D . P B 1
H33A H 0.5921 -0.0810 0.8231 0.121 Uiso 0.5 1 calc R U P B 1
H33B H 0.4943 -0.0290 0.8909 0.121 Uiso 0.5 1 calc R U P B 1
H33C H 0.6199 0.0048 0.8610 0.121 Uiso 0.5 1 calc R U P B 1
C31B C 0.6751(15) -0.0028(12) 0.6747(7) 0.0809(18) Uani 0.5 1 d D . P B 2
H31C H 0.6954 -0.0687 0.6789 0.097 Uiso 0.5 1 calc R U P B 2
H31D H 0.7333 0.0310 0.6842 0.097 Uiso 0.5 1 calc R U P B 2
C32B C 0.5640(14) 0.0062(12) 0.7535(10) 0.0809(18) Uani 0.5 1 d D . P B 2
H32C H 0.5281 -0.0557 0.7739 0.097 Uiso 0.5 1 calc R U P B 2
H32D H 0.5173 0.0468 0.7247 0.097 Uiso 0.5 1 calc R U P B 2
C33B C 0.5552(14) 0.0421(13) 0.8439(9) 0.0809(18) Uani 0.5 1 d D . P B 2
H33D H 0.4846 0.0214 0.8932 0.121 Uiso 0.5 1 calc R U P B 2
H33E H 0.5593 0.1097 0.8311 0.121 Uiso 0.5 1 calc R U P B 2
H33F H 0.6164 0.0177 0.8642 0.121 Uiso 0.5 1 calc R U P B 2
C34 C 1.0406(4) 0.1580(4) 0.3760(3) 0.0318(12) Uani 1 1 d . . . . .
C35 C 1.0714(4) 0.2181(4) 0.4207(4) 0.0362(13) Uani 1 1 d . . . . .
H35 H 1.0335 0.2168 0.4853 0.043 Uiso 1 1 calc R U . . .
C36 C 1.1577(4) 0.2803(4) 0.3712(4) 0.0394(13) Uani 1 1 d . . . . .
H36 H 1.1794 0.3213 0.4022 0.047 Uiso 1 1 calc R U . . .
C37 C 1.2122(4) 0.2834(4) 0.2777(4) 0.0405(14) Uani 1 1 d . . . . .
H37 H 1.2705 0.3273 0.2444 0.049 Uiso 1 1 calc R U . . .
C38 C 1.1833(4) 0.2232(4) 0.2308(4) 0.0374(13) Uani 1 1 d . . . . .
C39 C 1.0966(4) 0.1571(4) 0.2832(4) 0.0337(12) Uani 1 1 d . . . . .
H39 H 1.0777 0.1127 0.2541 0.040 Uiso 1 1 calc R U . . .
C40 C 1.2369(4) 0.2269(4) 0.1273(4) 0.0414(14) Uani 1 1 d . . . . .
H40A H 1.2541 0.1637 0.1138 0.050 Uiso 1 1 calc R U . . .
H40B H 1.3070 0.2632 0.1032 0.050 Uiso 1 1 calc R U . . .
C41 C 1.1401(5) 0.4016(4) 0.0816(4) 0.0397(14) Uani 1 1 d . . . . .
C42 C 1.0400(5) 0.4400(5) 0.1301(5) 0.066(2) Uani 1 1 d . . . . .
H42 H 0.9739 0.4035 0.1557 0.080 Uiso 1 1 calc R U . . .
C43 C 1.0378(6) 0.5308(5) 0.1404(6) 0.081(2) Uani 1 1 d . . . . .
H43 H 0.9697 0.5552 0.1755 0.097 Uiso 1 1 calc R U . . .
C44 C 1.1296(6) 0.5876(5) 0.1023(5) 0.067(2) Uani 1 1 d . . . . .
H44 H 1.1262 0.6506 0.1085 0.081 Uiso 1 1 calc R U . . .
C45 C 1.2263(6) 0.5489(5) 0.0548(5) 0.0636(19) Uani 1 1 d . . . . .
H45 H 1.2916 0.5862 0.0279 0.076 Uiso 1 1 calc R U . . .
C46 C 1.2327(5) 0.4571(4) 0.0444(4) 0.0500(16) Uani 1 1 d . . . . .
H46 H 1.3018 0.4327 0.0113 0.060 Uiso 1 1 calc R U . . .
C47 C 1.2084(5) 0.2797(4) -0.0528(4) 0.0401(14) Uani 1 1 d . . . . .
C48 C 1.3230(5) 0.2881(4) -0.0984(4) 0.0520(17) Uani 1 1 d . . . . .
H48 H 1.3696 0.2942 -0.0645 0.062 Uiso 1 1 calc R U . . .
C49 C 1.3685(6) 0.2875(5) -0.1923(4) 0.0607(19) Uani 1 1 d . . . . .
H49 H 1.4466 0.2932 -0.2225 0.073 Uiso 1 1 calc R U . . .
C50 C 1.3045(7) 0.2791(4) -0.2427(4) 0.062(2) Uani 1 1 d . . . . .
H50 H 1.3376 0.2789 -0.3075 0.075 Uiso 1 1 calc R U . . .
C51 C 1.1895(7) 0.2707(4) -0.1991(5) 0.0603(19) Uani 1 1 d . . . . .
H51 H 1.1445 0.2651 -0.2345 0.072 Uiso 1 1 calc R U . . .
C52 C 1.1407(5) 0.2706(4) -0.1037(4) 0.0452(15) Uani 1 1 d . . . . .
H52 H 1.0627 0.2643 -0.0738 0.054 Uiso 1 1 calc R U . . .
B1 B 0.6159(5) 0.7852(5) 0.4820(5) 0.0423(17) Uani 1 1 d . . . . .
B2 B 0.8741(6) 0.1486(5) 0.7662(6) 0.0529(19) Uani 1 1 d . . . . .
N1 N 0.7864(3) 0.0539(3) 0.2547(3) 0.0351(11) Uani 1 1 d . . . . .
N2 N 0.7171(3) 0.1853(3) 0.2792(3) 0.0354(11) Uani 1 1 d . . . . .
N3 N 0.7848(3) 0.0417(3) 0.5076(3) 0.0377(11) Uani 1 1 d . . . . .
N4 N 0.9499(3) 0.0957(3) 0.4237(3) 0.0342(10) Uani 1 1 d . . . . .
F1 F 0.5902(3) 0.6954(2) 0.4812(3) 0.0640(11) Uani 1 1 d . . . . .
F2 F 0.7219(3) 0.8064(2) 0.4198(3) 0.0618(10) Uani 1 1 d . . . . .
F3 F 0.5414(3) 0.8431(3) 0.4559(3) 0.0713(11) Uani 1 1 d . . . . .
F4 F 0.6083(3) 0.7943(4) 0.5694(3) 0.0890(14) Uani 1 1 d . . . . .
F5 F 0.8692(3) 0.0528(2) 0.7834(2) 0.0581(9) Uani 1 1 d . . . . .
F6 F 0.9069(5) 0.1800(3) 0.6717(3) 0.1100(19) Uani 1 1 d . . . . .
F7 F 0.7739(4) 0.1828(3) 0.8115(4) 0.1165(19) Uani 1 1 d . . . . .
F8 F 0.9465(4) 0.1791(3) 0.8007(4) 0.0998(16) Uani 1 1 d . . . . .
P1 P 0.73509(11) 0.40436(10) 0.52103(10) 0.0370(4) Uani 1 1 d . . . . .
P2 P 1.14050(11) 0.28151(11) 0.07040(10) 0.0379(4) Uani 1 1 d . . . . .
Ag1 Ag 0.96308(3) 0.21016(3) 0.14687(3) 0.03899(15) Uani 1 1 d . . . . .
Ag2 Ag 0.79890(3) 0.25104(3) 0.51381(3) 0.04221(15) 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
C1 N2 1.352(6) . ?
C1 N1 1.354(7) . ?
C1 Ag1 2.100(5) . ?
C2 C3 1.344(8) . ?
C2 N1 1.393(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.376(6) . ?
C3 H3 0.9500 . ?
C4 N1 1.471(7) . ?
C4 C5 1.508(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.507(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.378(7) . ?
C8 C9 1.400(7) . ?
C8 N2 1.451(7) . ?
C9 C10 1.388(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(7) . ?
C12 C14 1.504(7) . ?
C13 H13 0.9500 . ?
C14 P1 1.828(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.383(7) . ?
C15 C16 1.395(7) . ?
C15 P1 1.824(5) . ?
C16 C17 1.358(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.387(8) . ?
C21 C26 1.389(8) . ?
C21 P1 1.826(6) . ?
C22 C23 1.385(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N3 1.365(7) . ?
C27 N4 1.372(6) . ?
C27 Ag2 2.103(5) . ?
C28 C29 1.352(8) . ?
C28 N3 1.379(7) . ?
C28 H28 0.9500 . ?
C29 N4 1.392(7) . ?
C29 H29 0.9500 . ?
C30 N3 1.456(8) . ?
C30 C31B 1.544(9) . ?
C30 C31 1.569(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.554(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.585(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31B C32B 1.544(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.566(9) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C39 1.375(7) . ?
C34 C35 1.377(7) . ?
C34 N4 1.418(6) . ?
C35 C36 1.384(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.428(7) . ?
C38 C40 1.508(7) . ?
C39 H39 0.9500 . ?
C40 P2 1.847(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.367(8) . ?
C41 C42 1.400(8) . ?
C41 P2 1.811(6) . ?
C42 C43 1.377(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.398(8) . ?
C47 C52 1.402(8) . ?
C47 P2 1.815(5) . ?
C48 C49 1.375(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.353(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.399(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
B1 F4 1.365(8) . ?
B1 F3 1.374(8) . ?
B1 F2 1.380(7) . ?
B1 F1 1.386(7) . ?
B2 F7 1.360(8) . ?
B2 F8 1.364(9) . ?
B2 F6 1.377(9) . ?
B2 F5 1.388(8) . ?
P1 Ag2 2.3757(14) . ?
P2 Ag1 2.3723(14) . ?

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
N2 C1 N1 104.3(4) . . ?
N2 C1 Ag1 127.5(4) . . ?
N1 C1 Ag1 127.8(4) . . ?
C3 C2 N1 106.1(5) . . ?
C3 C2 H2 127.0 . . ?
N1 C2 H2 127.0 . . ?
C2 C3 N2 107.1(5) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
N1 C4 C5 111.0(5) . . ?
N1 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 114.5(5) . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 111.6(6) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.5(5) . . ?
C13 C8 N2 119.0(5) . . ?
C9 C8 N2 119.5(5) . . ?
C10 C9 C8 118.1(5) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 C14 122.6(5) . . ?
C13 C12 C14 118.5(5) . . ?
C8 C13 C12 120.0(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C14 P1 111.5(3) . . ?
C12 C14 H14A 109.3 . . ?
P1 C14 H14A 109.3 . . ?
C12 C14 H14B 109.3 . . ?
P1 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 119.4(5) . . ?
C20 C15 P1 122.4(4) . . ?
C16 C15 P1 118.3(4) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.4(5) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C26 119.2(5) . . ?
C22 C21 P1 123.0(5) . . ?
C26 C21 P1 117.7(4) . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.5(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
N3 C27 N4 104.8(4) . . ?
N3 C27 Ag2 127.2(4) . . ?
N4 C27 Ag2 127.7(4) . . ?
C29 C28 N3 107.4(5) . . ?
C29 C28 H28 126.3 . . ?
N3 C28 H28 126.3 . . ?
C28 C29 N4 106.9(5) . . ?
C28 C29 H29 126.6 . . ?
N4 C29 H29 126.6 . . ?
N3 C30 C31B 110.6(8) . . ?
N3 C30 C31 113.5(8) . . ?
N3 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N3 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 117.9(12) . . ?
C32 C31 H31A 107.8 . . ?
C30 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
C30 C31 H31B 107.8 . . ?
H31A C31 H31B 107.2 . . ?
C31 C32 C33 100.5(11) . . ?
C31 C32 H32A 111.7 . . ?
C33 C32 H32A 111.7 . . ?
C31 C32 H32B 111.7 . . ?
C33 C32 H32B 111.7 . . ?
H32A C32 H32B 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32B C31B C30 113.8(11) . . ?
C32B C31B H31C 108.8 . . ?
C30 C31B H31C 108.8 . . ?
C32B C31B H31D 108.8 . . ?
C30 C31B H31D 108.8 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B C33B 123.1(13) . . ?
C31B C32B H32C 106.6 . . ?
C33B C32B H32C 106.6 . . ?
C31B C32B H32D 106.6 . . ?
C33B C32B H32D 106.6 . . ?
H32C C32B H32D 106.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C39 C34 C35 120.9(5) . . ?
C39 C34 N4 117.8(5) . . ?
C35 C34 N4 121.3(4) . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 118.1(5) . . ?
C37 C38 C40 122.9(5) . . ?
C39 C38 C40 119.0(5) . . ?
C34 C39 C38 119.7(5) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C40 P2 108.6(4) . . ?
C38 C40 H40A 110.0 . . ?
P2 C40 H40A 110.0 . . ?
C38 C40 H40B 110.0 . . ?
P2 C40 H40B 110.0 . . ?
H40A C40 H40B 108.3 . . ?
C46 C41 C42 118.2(6) . . ?
C46 C41 P2 123.3(4) . . ?
C42 C41 P2 118.5(4) . . ?
C43 C42 C41 119.6(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 122.8(7) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C45 C44 C43 116.6(7) . . ?
C45 C44 H44 121.7 . . ?
C43 C44 H44 121.7 . . ?
C44 C45 C46 122.5(6) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C41 C46 C45 120.3(6) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C52 119.3(5) . . ?
C48 C47 P2 123.4(5) . . ?
C52 C47 P2 117.3(4) . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 121.3(6) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 119.9(6) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C47 119.1(6) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
F4 B1 F3 108.8(5) . . ?
F4 B1 F2 110.5(5) . . ?
F3 B1 F2 110.3(6) . . ?
F4 B1 F1 110.3(6) . . ?
F3 B1 F1 108.5(5) . . ?
F2 B1 F1 108.5(5) . . ?
F7 B2 F8 106.0(6) . . ?
F7 B2 F6 111.1(7) . . ?
F8 B2 F6 110.1(6) . . ?
F7 B2 F5 110.1(6) . . ?
F8 B2 F5 110.4(6) . . ?
F6 B2 F5 109.1(6) . . ?
C1 N1 C2 111.1(4) . . ?
C1 N1 C4 125.1(4) . . ?
C2 N1 C4 123.8(5) . . ?
C1 N2 C3 111.4(4) . . ?
C1 N2 C8 123.8(4) . . ?
C3 N2 C8 124.5(4) . . ?
C27 N3 C28 110.7(4) . . ?
C27 N3 C30 123.0(5) . . ?
C28 N3 C30 126.1(5) . . ?
C27 N4 C29 110.2(4) . . ?
C27 N4 C34 124.1(4) . . ?
C29 N4 C34 125.5(4) . . ?
C15 P1 C21 108.0(2) . . ?
C15 P1 C14 104.4(2) . . ?
C21 P1 C14 103.9(2) . . ?
C15 P1 Ag2 110.76(17) . . ?
C21 P1 Ag2 117.2(2) . . ?
C14 P1 Ag2 111.61(17) . . ?
C41 P2 C47 105.7(3) . . ?
C41 P2 C40 104.2(3) . . ?
C47 P2 C40 106.0(3) . . ?
C41 P2 Ag1 112.38(18) . . ?
C47 P2 Ag1 117.93(19) . . ?
C40 P2 Ag1 109.62(19) . . ?
C1 Ag1 P2 172.94(15) . . ?
C27 Ag2 P1 168.31(15) . . ?

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
N1 C2 C3 N2 0.0(6) . . . . ?
N1 C4 C5 C6 -59.8(7) . . . . ?
C4 C5 C6 C7 177.8(5) . . . . ?
C13 C8 C9 C10 1.6(8) . . . . ?
N2 C8 C9 C10 -175.1(5) . . . . ?
C8 C9 C10 C11 1.0(9) . . . . ?
C9 C10 C11 C12 -2.7(9) . . . . ?
C10 C11 C12 C13 1.8(8) . . . . ?
C10 C11 C12 C14 177.9(5) . . . . ?
C9 C8 C13 C12 -2.5(8) . . . . ?
N2 C8 C13 C12 174.3(5) . . . . ?
C11 C12 C13 C8 0.8(8) . . . . ?
C14 C12 C13 C8 -175.5(5) . . . . ?
C11 C12 C14 P1 -102.6(5) . . . . ?
C13 C12 C14 P1 73.5(5) . . . . ?
C20 C15 C16 C17 0.2(9) . . . . ?
P1 C15 C16 C17 -179.5(5) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
C16 C17 C18 C19 -0.3(10) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
C16 C15 C20 C19 0.0(8) . . . . ?
P1 C15 C20 C19 179.6(4) . . . . ?
C18 C19 C20 C15 -0.3(8) . . . . ?
C26 C21 C22 C23 -0.3(9) . . . . ?
P1 C21 C22 C23 179.7(5) . . . . ?
C21 C22 C23 C24 0.6(9) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 C26 -1.3(10) . . . . ?
C24 C25 C26 C21 1.6(10) . . . . ?
C22 C21 C26 C25 -0.9(8) . . . . ?
P1 C21 C26 C25 179.2(5) . . . . ?
N3 C28 C29 N4 0.8(6) . . . . ?
N3 C30 C31 C32 167.9(11) . . . . ?
C31B C30 C31 C32 -106(4) . . . . ?
C30 C31 C32 C33 142.4(15) . . . . ?
N3 C30 C31B C32B 168.1(11) . . . . ?
C31 C30 C31B C32B 66(3) . . . . ?
C30 C31B C32B C33B -135.0(17) . . . . ?
C39 C34 C35 C36 1.9(8) . . . . ?
N4 C34 C35 C36 -177.5(5) . . . . ?
C34 C35 C36 C37 0.7(8) . . . . ?
C35 C36 C37 C38 -1.1(8) . . . . ?
C36 C37 C38 C39 -1.0(8) . . . . ?
C36 C37 C38 C40 176.9(5) . . . . ?
C35 C34 C39 C38 -4.0(8) . . . . ?
N4 C34 C39 C38 175.4(5) . . . . ?
C37 C38 C39 C34 3.5(8) . . . . ?
C40 C38 C39 C34 -174.5(5) . . . . ?
C37 C38 C40 P2 -103.5(5) . . . . ?
C39 C38 C40 P2 74.4(6) . . . . ?
C46 C41 C42 C43 -1.2(11) . . . . ?
P2 C41 C42 C43 179.3(6) . . . . ?
C41 C42 C43 C44 2.3(13) . . . . ?
C42 C43 C44 C45 -1.9(13) . . . . ?
C43 C44 C45 C46 0.4(12) . . . . ?
C42 C41 C46 C45 -0.2(10) . . . . ?
P2 C41 C46 C45 179.3(5) . . . . ?
C44 C45 C46 C41 0.5(11) . . . . ?
C52 C47 C48 C49 0.1(9) . . . . ?
P2 C47 C48 C49 -179.0(5) . . . . ?
C47 C48 C49 C50 0.1(10) . . . . ?
C48 C49 C50 C51 0.0(11) . . . . ?
C49 C50 C51 C52 -0.3(10) . . . . ?
C50 C51 C52 C47 0.5(9) . . . . ?
C48 C47 C52 C51 -0.5(9) . . . . ?
P2 C47 C52 C51 178.8(4) . . . . ?
N2 C1 N1 C2 0.3(6) . . . . ?
Ag1 C1 N1 C2 173.2(4) . . . . ?
N2 C1 N1 C4 178.7(5) . . . . ?
Ag1 C1 N1 C4 -8.4(8) . . . . ?
C3 C2 N1 C1 -0.2(6) . . . . ?
C3 C2 N1 C4 -178.6(5) . . . . ?
C5 C4 N1 C1 -70.0(7) . . . . ?
C5 C4 N1 C2 108.3(6) . . . . ?
N1 C1 N2 C3 -0.2(6) . . . . ?
Ag1 C1 N2 C3 -173.2(4) . . . . ?
N1 C1 N2 C8 173.3(5) . . . . ?
Ag1 C1 N2 C8 0.4(8) . . . . ?
C2 C3 N2 C1 0.1(6) . . . . ?
C2 C3 N2 C8 -173.4(5) . . . . ?
C13 C8 N2 C1 -128.8(5) . . . . ?
C9 C8 N2 C1 48.1(8) . . . . ?
C13 C8 N2 C3 43.9(8) . . . . ?
C9 C8 N2 C3 -139.2(6) . . . . ?
N4 C27 N3 C28 -0.5(6) . . . . ?
Ag2 C27 N3 C28 174.0(4) . . . . ?
N4 C27 N3 C30 174.5(5) . . . . ?
Ag2 C27 N3 C30 -11.0(8) . . . . ?
C29 C28 N3 C27 -0.2(6) . . . . ?
C29 C28 N3 C30 -175.0(5) . . . . ?
C31B C30 N3 C27 -91.0(10) . . . . ?
C31 C30 N3 C27 -68.9(11) . . . . ?
C31B C30 N3 C28 83.1(11) . . . . ?
C31 C30 N3 C28 105.2(10) . . . . ?
N3 C27 N4 C29 1.0(6) . . . . ?
Ag2 C27 N4 C29 -173.5(4) . . . . ?
N3 C27 N4 C34 176.2(4) . . . . ?
Ag2 C27 N4 C34 1.8(7) . . . . ?
C28 C29 N4 C27 -1.1(6) . . . . ?
C28 C29 N4 C34 -176.3(5) . . . . ?
C39 C34 N4 C27 -133.6(5) . . . . ?
C35 C34 N4 C27 45.8(7) . . . . ?
C39 C34 N4 C29 40.9(7) . . . . ?
C35 C34 N4 C29 -139.7(5) . . . . ?
C20 C15 P1 C21 -54.5(5) . . . . ?
C16 C15 P1 C21 125.1(5) . . . . ?
C20 C15 P1 C14 55.6(5) . . . . ?
C16 C15 P1 C14 -124.8(5) . . . . ?
C20 C15 P1 Ag2 175.8(4) . . . . ?
C16 C15 P1 Ag2 -4.5(5) . . . . ?
C22 C21 P1 C15 65.6(5) . . . . ?
C26 C21 P1 C15 -114.4(4) . . . . ?
C22 C21 P1 C14 -44.8(5) . . . . ?
C26 C21 P1 C14 135.1(4) . . . . ?
C22 C21 P1 Ag2 -168.5(4) . . . . ?
C26 C21 P1 Ag2 11.5(5) . . . . ?
C12 C14 P1 C15 71.3(4) . . . . ?
C12 C14 P1 C21 -175.6(4) . . . . ?
C12 C14 P1 Ag2 -48.4(4) . . . . ?
C46 C41 P2 C47 -50.9(6) . . . . ?
C42 C41 P2 C47 128.6(5) . . . . ?
C46 C41 P2 C40 60.6(6) . . . . ?
C42 C41 P2 C40 -119.9(5) . . . . ?
C46 C41 P2 Ag1 179.2(5) . . . . ?
C42 C41 P2 Ag1 -1.3(6) . . . . ?
C48 C47 P2 C41 77.0(6) . . . . ?
C52 C47 P2 C41 -102.2(5) . . . . ?
C48 C47 P2 C40 -33.2(6) . . . . ?
C52 C47 P2 C40 147.6(5) . . . . ?
C48 C47 P2 Ag1 -156.5(4) . . . . ?
C52 C47 P2 Ag1 24.4(5) . . . . ?
C38 C40 P2 C41 70.8(4) . . . . ?
C38 C40 P2 C47 -178.0(4) . . . . ?
C38 C40 P2 Ag1 -49.7(4) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.192

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.424 0.761 -0.068 102.5 46.2
2 0.576 0.239 1.068 102.5 47.0
_platon_squeeze_details          
;
The residual electron density was assigned to two molecules of the
acetonitrile solvent [93/2 = 46 e per asymmetric unit; two molecules
of C2H3N1 would give 44 e]. 
;

_shelxl_version_number           2013-4

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

data_pbts150204
_database_code_depnum_ccdc_archive 'CCDC 1445706'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H70 Ag2 N4 P2, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C45 H72 Ag2 B2 Cl2 F8 N4 P2'
_chemical_formula_weight         1191.26

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5544(5)
_cell_length_b                   15.0639(3)
_cell_length_c                   39.3803(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.1030(10)
_cell_angle_gamma                90
_cell_volume                     11575.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    402083
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             4880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76335
_exptl_absorpt_correction_T_max  0.97652
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94328
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.044
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             25690
_reflns_number_gt                12355
_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'SHELXL-2013 (Sheldrick,2013)and PLATON (Spek,2009)'

_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)+(0.1221P)²] 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         25690
_refine_ls_number_parameters     1147
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2371
_refine_ls_wR_factor_gt          0.2031
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_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
C1 C 0.8143(4) 0.2161(4) 0.9454(2) 0.0383(16) Uani 1 1 d . . . . .
C2 C 0.8127(4) 0.1238(4) 0.9903(2) 0.0476(19) Uani 1 1 d . . . . .
H2 H 0.8283 0.0844 1.0120 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7479(4) 0.1521(5) 0.9665(2) 0.0513(19) Uani 1 1 d . . . . .
H3 H 0.7087 0.1358 0.9681 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9260(4) 0.1498(5) 0.9950(2) 0.052(2) Uani 1 1 d . . . . .
H4A H 0.9420 0.1742 0.9776 0.063 Uiso 1 1 calc R U . . .
H4B H 0.9355 0.0853 0.9978 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9664(4) 0.1940(4) 1.0356(2) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.9496 0.1703 1.0527 0.063 Uiso 1 1 calc R U . . .
H5B H 1.0153 0.1774 1.0476 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9610(5) 0.2925(5) 1.0347(3) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.9810 0.3149 1.0619 0.093 Uiso 1 1 calc R U . . .
H6B H 0.9120 0.3095 1.0202 0.093 Uiso 1 1 calc R U . . .
C7 C 0.9977(7) 0.3370(6) 1.0152(3) 0.132(5) Uani 1 1 d . . . . .
H7A H 1.0465 0.3216 1.0297 0.198 Uiso 1 1 calc R U . . .
H7B H 0.9925 0.4016 1.0154 0.198 Uiso 1 1 calc R U . . .
H7C H 0.9775 0.3162 0.9881 0.198 Uiso 1 1 calc R U . . .
C8 C 0.6889(4) 0.2453(4) 0.90590(19) 0.0374(16) Uani 1 1 d . . . . .
C9 C 0.6886(4) 0.3334(4) 0.8964(2) 0.0438(18) Uani 1 1 d . . . . .
H9 H 0.7264 0.3712 0.9119 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6302(4) 0.3652(5) 0.8628(2) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.6275 0.4261 0.8560 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5758(4) 0.3088(4) 0.8391(2) 0.0475(19) Uani 1 1 d . . . . .
H11 H 0.5376 0.3304 0.8157 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5782(4) 0.2200(4) 0.8503(2) 0.0433(18) Uani 1 1 d . . . . .
C13 C 0.6357(4) 0.1892(4) 0.88427(19) 0.0380(16) Uani 1 1 d . . . . .
H13 H 0.6377 0.1293 0.8923 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5193(4) 0.1569(4) 0.8258(2) 0.0454(18) Uani 1 1 d . . . . .
H14A H 0.4825 0.1907 0.8037 0.054 Uiso 1 1 calc R U . . .
H14B H 0.5006 0.1350 0.8422 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5298(5) 0.0946(5) 0.7565(2) 0.061(2) Uani 1 1 d . . . . .
C16 C 0.5726(5) 0.1770(6) 0.7646(3) 0.0820(17) Uani 1 1 d . . . . .
H16A H 0.6181 0.1670 0.7875 0.123 Uiso 1 1 calc R U . . .
H16B H 0.5504 0.2267 0.7699 0.123 Uiso 1 1 calc R U . . .
H16C H 0.5773 0.1908 0.7418 0.123 Uiso 1 1 calc R U . . .
C17 C 0.5577(5) 0.0214(5) 0.7409(3) 0.0820(17) Uani 1 1 d . . . . .
H17A H 0.5269 -0.0299 0.7327 0.123 Uiso 1 1 calc R U . . .
H17B H 0.6035 0.0035 0.7617 0.123 Uiso 1 1 calc R U . . .
H17C H 0.5605 0.0442 0.7184 0.123 Uiso 1 1 calc R U . . .
C18 C 0.4553(5) 0.1169(6) 0.7250(3) 0.0820(17) Uani 1 1 d . . . . .
H18A H 0.4541 0.1374 0.7011 0.123 Uiso 1 1 calc R U . . .
H18B H 0.4377 0.1637 0.7349 0.123 Uiso 1 1 calc R U . . .
H18C H 0.4267 0.0637 0.7192 0.123 Uiso 1 1 calc R U . . .
C19 C 0.4755(4) -0.0262(5) 0.8012(3) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.4047(4) 0.0110(5) 0.7866(3) 0.081(3) Uani 1 1 d . . . . .
H20A H 0.3741 -0.0364 0.7857 0.121 Uiso 1 1 calc R U . . .
H20B H 0.3871 0.0358 0.7603 0.121 Uiso 1 1 calc R U . . .
H20C H 0.4068 0.0578 0.8045 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4756(4) -0.1042(5) 0.7770(3) 0.082(3) Uani 1 1 d . . . . .
H21A H 0.5228 -0.1236 0.7866 0.123 Uiso 1 1 calc R U . . .
H21B H 0.4547 -0.0864 0.7494 0.123 Uiso 1 1 calc R U . . .
H21C H 0.4492 -0.1532 0.7793 0.123 Uiso 1 1 calc R U . . .
C22 C 0.5043(4) -0.0580(5) 0.8439(3) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.5065 -0.0078 0.8603 0.103 Uiso 1 1 calc R U . . .
H22B H 0.5504 -0.0822 0.8538 0.103 Uiso 1 1 calc R U . . .
H22C H 0.4744 -0.1041 0.8447 0.103 Uiso 1 1 calc R U . . .
C23 C 0.7586(3) -0.0224(4) 0.8863(2) 0.0355(16) Uani 1 1 d . . . . .
C24 C 0.8563(4) -0.0637(5) 0.9400(2) 0.0523(19) Uani 1 1 d . . . . .
H24 H 0.8866 -0.0886 0.9650 0.063 Uiso 1 1 calc R U . . .
C25 C 0.8733(4) -0.0205(4) 0.9159(2) 0.0487(19) Uani 1 1 d . . . . .
H25 H 0.9183 -0.0091 0.9208 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7463(4) -0.1072(5) 0.9363(2) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.6992 -0.0827 0.9227 0.070 Uiso 1 1 calc R U . . .
H26B H 0.7670 -0.0937 0.9646 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7428(5) -0.2046(6) 0.9309(3) 0.076(3) Uani 1 1 d . . . . .
H27A H 0.7900 -0.2279 0.9420 0.092 Uiso 1 1 calc R U . . .
H27B H 0.7231 -0.2311 0.9461 0.092 Uiso 1 1 calc R U . . .
C28 C 0.7021(5) -0.2334(5) 0.8900(3) 0.088(3) Uani 1 1 d . . . . .
H28A H 0.7193 -0.2032 0.8743 0.105 Uiso 1 1 calc R U . . .
H28B H 0.6539 -0.2150 0.8796 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7046(6) -0.3377(6) 0.8849(4) 0.126(4) Uani 1 1 d . . . . .
H29A H 0.7516 -0.3590 0.9016 0.189 Uiso 1 1 calc R U . . .
H29B H 0.6895 -0.3514 0.8574 0.189 Uiso 1 1 calc R U . . .
H29C H 0.6742 -0.3671 0.8925 0.189 Uiso 1 1 calc R U . . .
C30 C 0.8089(4) 0.0531(4) 0.8509(2) 0.0371(16) Uani 1 1 d . . . . .
C31 C 0.7609(4) 0.0292(4) 0.8132(2) 0.0412(17) Uani 1 1 d . . . . .
H31 H 0.7326 -0.0213 0.8086 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7541(4) 0.0791(4) 0.7820(2) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.7211 0.0634 0.7559 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7966(4) 0.1531(5) 0.7894(2) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.7926 0.1864 0.7679 0.070 Uiso 1 1 calc R U . . .
C34 C 0.8442(4) 0.1791(4) 0.8273(2) 0.0458(18) Uani 1 1 d . . . . .
C35 C 0.8504(3) 0.1251(4) 0.8581(2) 0.0377(16) Uani 1 1 d . . . . .
H35 H 0.8840 0.1390 0.8844 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8883(4) 0.2603(4) 0.8359(2) 0.056(2) Uani 1 1 d . . . . .
H36A H 0.8811 0.2854 0.8109 0.067 Uiso 1 1 calc R U . . .
H36B H 0.9371 0.2428 0.8517 0.067 Uiso 1 1 calc R U . . .
C37 C 0.7943(5) 0.4101(6) 0.8255(3) 0.073(3) Uani 1 1 d . . . . .
C38 C 0.7305(5) 0.3482(6) 0.8095(3) 0.104(2) Uani 1 1 d . . . . .
H38A H 0.7240 0.3293 0.8312 0.155 Uiso 1 1 calc R U . . .
H38B H 0.7376 0.2959 0.7972 0.155 Uiso 1 1 calc R U . . .
H38C H 0.6897 0.3804 0.7901 0.155 Uiso 1 1 calc R U . . .
C39 C 0.8008(5) 0.4413(6) 0.7896(3) 0.104(2) Uani 1 1 d . . . . .
H39A H 0.7623 0.4805 0.7729 0.155 Uiso 1 1 calc R U . . .
H39B H 0.8001 0.3895 0.7744 0.155 Uiso 1 1 calc R U . . .
H39C H 0.8440 0.4736 0.7990 0.155 Uiso 1 1 calc R U . . .
C40 C 0.7781(5) 0.4917(6) 0.8430(3) 0.104(2) Uani 1 1 d . . . . .
H40A H 0.7739 0.4734 0.8655 0.155 Uiso 1 1 calc R U . . .
H40B H 0.7350 0.5186 0.8230 0.155 Uiso 1 1 calc R U . . .
H40C H 0.8153 0.5352 0.8515 0.155 Uiso 1 1 calc R U . . .
C41 C 0.9513(4) 0.4131(4) 0.8871(2) 0.049(2) Uani 1 1 d . . . . .
C42 C 0.9704(5) 0.4564(5) 0.8587(2) 0.072(3) Uani 1 1 d . . . . .
H42A H 1.0171 0.4800 0.8735 0.108 Uiso 1 1 calc R U . . .
H42B H 0.9384 0.5050 0.8446 0.108 Uiso 1 1 calc R U . . .
H42C H 0.9678 0.4121 0.8398 0.108 Uiso 1 1 calc R U . . .
C43 C 0.9471(5) 0.4837(5) 0.9135(3) 0.069(3) Uani 1 1 d . . . . .
H43A H 0.9441 0.4549 0.9349 0.104 Uiso 1 1 calc R U . . .
H43B H 0.9064 0.5205 0.8981 0.104 Uiso 1 1 calc R U . . .
H43C H 0.9882 0.5211 0.9245 0.104 Uiso 1 1 calc R U . . .
C44 C 1.0072(4) 0.3504(5) 0.9138(2) 0.067(2) Uani 1 1 d . . . . .
H44A H 1.0490 0.3840 0.9307 0.100 Uiso 1 1 calc R U . . .
H44B H 1.0162 0.3081 0.8980 0.100 Uiso 1 1 calc R U . . .
H44C H 0.9927 0.3181 0.9300 0.100 Uiso 1 1 calc R U . . .
C45 C 0.6937(4) 0.7050(4) 0.5517(2) 0.0410(17) Uani 1 1 d . . . . .
C46 C 0.6930(4) 0.6012(4) 0.5100(2) 0.0485(19) Uani 1 1 d . . . . .
H46 H 0.6760 0.5601 0.4889 0.058 Uiso 1 1 calc R U . . .
C47 C 0.7592(4) 0.6194(5) 0.5353(2) 0.0484(19) Uani 1 1 d . . . . .
H47 H 0.7979 0.5934 0.5357 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5783(4) 0.6567(5) 0.4981(2) 0.061(2) Uani 0.55 1 d D . P A 1
H48A H 0.5610 0.6617 0.5167 0.073 Uiso 0.55 1 calc R U P A 1
H48B H 0.5604 0.6008 0.4832 0.073 Uiso 0.55 1 calc R U P A 1
C48B C 0.5783(4) 0.6567(5) 0.4981(2) 0.061(2) Uani 0.45 1 d . . P A 2
H48C H 0.5625 0.7004 0.5106 0.073 Uiso 0.45 1 calc R U P A 2
H48D H 0.5603 0.5978 0.4997 0.073 Uiso 0.45 1 calc R U P A 2
C49 C 0.5519(10) 0.7367(10) 0.4693(5) 0.087(3) Uani 0.55 1 d D . P A 1
H49A H 0.5749 0.7917 0.4836 0.104 Uiso 0.55 1 calc R U P A 1
H49B H 0.5020 0.7439 0.4586 0.104 Uiso 0.55 1 calc R U P A 1
C50 C 0.5664(10) 0.7221(11) 0.4344(5) 0.087(3) Uani 0.55 1 d D . P A 1
H50A H 0.6152 0.7059 0.4453 0.104 Uiso 0.55 1 calc R U P A 1
H50B H 0.5381 0.6721 0.4180 0.104 Uiso 0.55 1 calc R U P A 1
C49B C 0.5493(12) 0.6811(12) 0.4560(7) 0.087(3) Uani 0.45 1 d D . P A 2
H49C H 0.4987 0.6780 0.4424 0.104 Uiso 0.45 1 calc R U P A 2
H49D H 0.5652 0.6377 0.4433 0.104 Uiso 0.45 1 calc R U P A 2
C50B C 0.5711(12) 0.7749(12) 0.4514(6) 0.087(3) Uani 0.45 1 d D . P A 2
H50C H 0.6216 0.7790 0.4679 0.104 Uiso 0.45 1 calc R U P A 2
H50D H 0.5512 0.8177 0.4619 0.104 Uiso 0.45 1 calc R U P A 2
C51 C 0.5506(6) 0.8046(7) 0.4088(4) 0.137(5) Uani 1 1 d D . . . .
H51A H 0.5068 0.8300 0.4035 0.205 Uiso 1 1 calc R U . A 1
H51B H 0.5478 0.7883 0.3839 0.205 Uiso 1 1 calc R U . A 1
H51C H 0.5872 0.8485 0.4224 0.205 Uiso 1 1 calc R U . A 1
C52 C 0.8207(4) 0.7188(4) 0.5961(2) 0.0365(16) Uani 1 1 d . . . . .
C53 C 0.8235(4) 0.8054(4) 0.6076(2) 0.0430(17) Uani 1 1 d . . . . .
H53 H 0.7868 0.8451 0.5924 0.052 Uiso 1 1 calc R U . . .
C54 C 0.8802(4) 0.8335(4) 0.6414(2) 0.0466(19) Uani 1 1 d . . . . .
H54 H 0.8831 0.8934 0.6497 0.056 Uiso 1 1 calc R U . . .
C55 C 0.9331(4) 0.7754(4) 0.6636(2) 0.0423(17) Uani 1 1 d . . . . .
H55 H 0.9716 0.7951 0.6874 0.051 Uiso 1 1 calc R U . . .
C56 C 0.9302(4) 0.6886(4) 0.6513(2) 0.0380(16) Uani 1 1 d . . . . .
C57 C 0.8729(4) 0.6603(4) 0.6171(2) 0.0374(16) Uani 1 1 d . . . . .
H57 H 0.8700 0.6008 0.6083 0.045 Uiso 1 1 calc R U . . .
C58 C 0.9889(3) 0.6233(4) 0.6752(2) 0.0403(17) Uani 1 1 d . . . . .
H58A H 1.0258 0.6554 0.6979 0.048 Uiso 1 1 calc R U . . .
H58B H 1.0079 0.6036 0.6585 0.048 Uiso 1 1 calc R U . . .
C59 C 0.9880(4) 0.5509(5) 0.7451(2) 0.050(2) Uani 1 1 d . . . . .
C60 C 0.9531(4) 0.6394(5) 0.7423(2) 0.063(2) Uani 1 1 d . . . . .
H60A H 0.9522 0.6499 0.7666 0.094 Uiso 1 1 calc R U . . .
H60B H 0.9060 0.6378 0.7201 0.094 Uiso 1 1 calc R U . . .
H60C H 0.9784 0.6873 0.7384 0.094 Uiso 1 1 calc R U . . .
C61 C 1.0635(5) 0.5576(5) 0.7737(2) 0.075(3) Uani 1 1 d . . . . .
H61A H 1.0835 0.6034 0.7649 0.113 Uiso 1 1 calc R U . . .
H61B H 1.0853 0.5003 0.7752 0.113 Uiso 1 1 calc R U . . .
H61C H 1.0708 0.5733 0.7997 0.113 Uiso 1 1 calc R U . . .
C62 C 0.9537(5) 0.4829(5) 0.7585(2) 0.064(2) Uani 1 1 d . . . . .
H62A H 0.9638 0.4975 0.7852 0.097 Uiso 1 1 calc R U . . .
H62B H 0.9712 0.4235 0.7584 0.097 Uiso 1 1 calc R U . . .
H62C H 0.9040 0.4842 0.7406 0.097 Uiso 1 1 calc R U . . .
C63 C 1.0219(4) 0.4356(4) 0.6910(2) 0.054(2) Uani 1 1 d . . . . .
C64 C 1.0944(4) 0.4678(5) 0.7045(3) 0.062(2) Uani 1 1 d . . . . .
H64A H 1.1234 0.4170 0.7068 0.093 Uiso 1 1 calc R U . . .
H64B H 1.1130 0.4971 0.7300 0.093 Uiso 1 1 calc R U . . .
H64C H 1.0935 0.5100 0.6852 0.093 Uiso 1 1 calc R U . . .
C65 C 1.0257(5) 0.3547(5) 0.7162(3) 0.074(3) Uani 1 1 d . . . . .
H65A H 1.0455 0.3040 0.7098 0.112 Uiso 1 1 calc R U . . .
H65B H 0.9795 0.3395 0.7107 0.112 Uiso 1 1 calc R U . . .
H65C H 1.0545 0.3694 0.7441 0.112 Uiso 1 1 calc R U . . .
C66 C 0.9872(5) 0.4089(5) 0.6480(3) 0.071(3) Uani 1 1 d . . . . .
H66A H 0.9863 0.4598 0.6322 0.107 Uiso 1 1 calc R U . . .
H66B H 0.9402 0.3897 0.6392 0.107 Uiso 1 1 calc R U . . .
H66C H 1.0127 0.3601 0.6448 0.107 Uiso 1 1 calc R U . . .
C67 C 0.7407(4) 0.4726(4) 0.6144(2) 0.0416(17) Uani 1 1 d . . . . .
C68 C 0.6405(4) 0.4328(5) 0.5597(2) 0.055(2) Uani 1 1 d . . . . .
H68 H 0.6093 0.4063 0.5352 0.066 Uiso 1 1 calc R U . . .
C69 C 0.6252(4) 0.4860(4) 0.5817(3) 0.052(2) Uani 1 1 d . . . . .
H69 H 0.5808 0.5053 0.5756 0.063 Uiso 1 1 calc R U . . .
C70 C 0.7535(4) 0.3724(4) 0.5671(2) 0.051(2) Uani 1 1 d . . . . .
H70A H 0.7262 0.3623 0.5384 0.061 Uiso 1 1 calc R U . . .
H70B H 0.7945 0.4075 0.5725 0.061 Uiso 1 1 calc R U . . .
C71 C 0.7757(5) 0.2855(5) 0.5874(3) 0.070(3) Uani 1 1 d . . . . .
H71A H 0.7347 0.2490 0.5805 0.083 Uiso 1 1 calc R U . . .
H71B H 0.8002 0.2955 0.6162 0.083 Uiso 1 1 calc R U . . .
C72 C 0.8225(6) 0.2347(6) 0.5768(3) 0.101(3) Uani 1 1 d D . . . .
H72A H 0.8547 0.2769 0.5752 0.121 Uiso 1 1 calc R U . B 1
H72B H 0.7944 0.2075 0.5505 0.121 Uiso 1 1 calc R U . B 1
C73 C 0.8644(13) 0.1605(12) 0.6071(7) 0.101(3) Uani 0.5 1 d . . P C 1
H73A H 0.8427 0.1463 0.6226 0.152 Uiso 0.5 1 calc R U P C 1
H73B H 0.9113 0.1813 0.6246 0.152 Uiso 0.5 1 calc R U P C 1
H73C H 0.8656 0.1072 0.5931 0.152 Uiso 0.5 1 calc R U P C 1
C73B C 0.8301(13) 0.1302(10) 0.5871(7) 0.101(3) Uani 0.5 1 d D . P C 2
H73D H 0.7858 0.1008 0.5710 0.152 Uiso 0.5 1 calc R U P C 2
H73E H 0.8447 0.1224 0.6149 0.152 Uiso 0.5 1 calc R U P C 2
H73F H 0.8643 0.1040 0.5817 0.152 Uiso 0.5 1 calc R U P C 2
C74 C 0.6910(4) 0.5660(4) 0.6449(2) 0.0437(18) Uani 1 1 d . . . . .
C75 C 0.7401(4) 0.5491(5) 0.6837(2) 0.0475(19) Uani 1 1 d . . . . .
H75 H 0.7675 0.4970 0.6905 0.057 Uiso 1 1 calc R U . . .
C76 C 0.7483(4) 0.6092(5) 0.7124(2) 0.055(2) Uani 1 1 d . . . . .
H76 H 0.7823 0.6000 0.7391 0.067 Uiso 1 1 calc R U . . .
C77 C 0.7057(5) 0.6835(5) 0.7015(3) 0.060(2) Uani 1 1 d . . . . .
H77 H 0.7109 0.7239 0.7213 0.072 Uiso 1 1 calc R U . . .
C78 C 0.6572(4) 0.7006(5) 0.6638(3) 0.053(2) Uani 1 1 d . . . . .
C79 C 0.6492(4) 0.6395(4) 0.6349(2) 0.0453(18) Uani 1 1 d . . . . .
H79 H 0.6148 0.6488 0.6083 0.054 Uiso 1 1 calc R U . . .
C80 C 0.6131(5) 0.7820(4) 0.6530(3) 0.064(2) Uani 1 1 d . . . . .
H80A H 0.6222 0.8125 0.6774 0.077 Uiso 1 1 calc R U . . .
H80B H 0.5644 0.7634 0.6390 0.077 Uiso 1 1 calc R U . . .
C81 C 0.6920(5) 0.9427(5) 0.6544(3) 0.071(3) Uani 1 1 d . . . . .
C82 C 0.7515(6) 0.8893(6) 0.6837(3) 0.096(2) Uani 1 1 d . . . . .
H82A H 0.7892 0.9292 0.7006 0.144 Uiso 1 1 calc R U . . .
H82B H 0.7665 0.8491 0.6699 0.144 Uiso 1 1 calc R U . . .
H82C H 0.7378 0.8547 0.6997 0.144 Uiso 1 1 calc R U . . .
C83 C 0.7157(6) 0.9986(6) 0.6309(3) 0.096(2) Uani 1 1 d . . . . .
H83A H 0.7509 1.0408 0.6484 0.144 Uiso 1 1 calc R U . . .
H83B H 0.6765 1.0313 0.6103 0.144 Uiso 1 1 calc R U . . .
H83C H 0.7348 0.9596 0.6188 0.144 Uiso 1 1 calc R U . . .
C84 C 0.6650(5) 1.0064(6) 0.6745(3) 0.096(2) Uani 1 1 d . . . . .
H84A H 0.6265 1.0409 0.6544 0.144 Uiso 1 1 calc R U . . .
H84B H 0.7018 1.0469 0.6920 0.144 Uiso 1 1 calc R U . . .
H84C H 0.6497 0.9719 0.6897 0.144 Uiso 1 1 calc R U . . .
C85 C 0.5380(5) 0.9129(5) 0.5902(3) 0.097(4) Uani 1 1 d D . . . .
C86 C 0.5433(6) 0.9941(6) 0.5680(4) 0.108(2) Uani 1 1 d . . . . .
H86A H 0.4974 1.0117 0.5473 0.162 Uiso 1 1 calc R U . . .
H86B H 0.5712 0.9788 0.5561 0.162 Uiso 1 1 calc R U . . .
H86C H 0.5648 1.0435 0.5864 0.162 Uiso 1 1 calc R U . . .
C87 C 0.5039(5) 0.9386(6) 0.6129(3) 0.108(2) Uani 1 1 d . . . . .
H87A H 0.5342 0.9783 0.6344 0.162 Uiso 1 1 calc R U . . .
H87B H 0.4946 0.8852 0.6237 0.162 Uiso 1 1 calc R U . . .
H87C H 0.4608 0.9692 0.5955 0.162 Uiso 1 1 calc R U . . .
C88 C 0.4962(5) 0.8399(6) 0.5590(3) 0.108(2) Uani 1 1 d D . . . .
H88A H 0.4483 0.8586 0.5433 0.162 Uiso 1 1 calc R U . . .
H88B H 0.4987 0.7840 0.5724 0.162 Uiso 1 1 calc R U . . .
H88C H 0.5156 0.8313 0.5419 0.162 Uiso 1 1 calc R U . . .
C89 C 0.1735(6) 0.2450(7) 0.6702(4) 0.130(5) Uani 1 1 d . . . . .
H89A H 0.2162 0.2100 0.6804 0.156 Uiso 1 1 calc R U . . .
H89B H 0.1859 0.3040 0.6830 0.156 Uiso 1 1 calc R U . . .
C90 C 0.6492(7) 0.3005(8) 0.6547(5) 0.165(7) Uani 1 1 d . . . . .
H90A H 0.6193 0.3535 0.6450 0.198 Uiso 1 1 calc R U . . .
H90B H 0.6972 0.3217 0.6684 0.198 Uiso 1 1 calc R U . . .
Ag1 Ag 0.84219(3) 0.28165(3) 0.90822(2) 0.04261(16) Uani 1 1 d . . . . .
Ag2 Ag 0.65539(3) 0.00841(3) 0.84605(2) 0.04117(16) Uani 1 1 d . . . . .
Ag3 Ag 0.66324(3) 0.78483(3) 0.58373(2) 0.04673(17) Uani 1 1 d . . . . .
Ag4 Ag 0.84653(3) 0.48866(3) 0.65437(2) 0.04163(16) Uani 1 1 d . . . . .
B1 B 0.0604(5) 0.0925(6) 0.9486(3) 0.050(2) Uani 1 1 d . . . . .
B2 B 0.8468(6) 0.2756(7) 0.7157(4) 0.071(3) Uani 1 1 d . . . . .
B3 B 0.4381(6) 0.5959(6) 0.5555(3) 0.060(3) Uani 1 1 d . . . . .
B4 B 0.6508(5) 0.8069(6) 0.7657(3) 0.056(3) Uani 1 1 d . . . . .
F1 F 0.1027(3) 0.1612(3) 0.96986(15) 0.0777(14) Uani 1 1 d . . . . .
F2 F 0.1000(2) 0.0257(3) 0.94598(14) 0.0677(13) Uani 1 1 d . . . . .
F3 F 0.0256(2) 0.0592(4) 0.96658(14) 0.0814(15) Uani 1 1 d . . . . .
F4 F 0.0130(2) 0.1198(3) 0.91127(13) 0.0670(13) Uani 1 1 d . . . . .
F5 F 0.9041(3) 0.2686(3) 0.75341(14) 0.0696(13) Uani 1 1 d . . . . .
F6 F 0.8692(4) 0.2807(6) 0.68958(17) 0.168(4) Uani 1 1 d . . . . .
F7 F 0.8109(3) 0.3493(4) 0.7121(3) 0.172(4) Uani 1 1 d . . . . .
F8 F 0.8062(3) 0.2010(3) 0.70771(15) 0.0756(14) Uani 1 1 d . . . . .
F9 F 0.4827(2) 0.6313(3) 0.59018(14) 0.0736(14) Uani 1 1 d . . . . .
F10 F 0.4714(3) 0.5559(4) 0.53815(16) 0.106(2) Uani 1 1 d . . . . .
F11 F 0.3938(3) 0.6595(3) 0.53014(15) 0.0819(15) Uani 1 1 d . . . . .
F12 F 0.3973(3) 0.5342(3) 0.56044(16) 0.0869(16) Uani 1 1 d . . . . .
F13 F 0.6731(3) 0.7192(3) 0.77430(17) 0.0779(16) Uani 1 1 d . . . . .
F14 F 0.6944(3) 0.8542(3) 0.75703(15) 0.0794(16) Uani 1 1 d . . . . .
F15 F 0.5858(3) 0.8097(3) 0.73483(16) 0.0896(17) Uani 1 1 d . . . . .
F16 F 0.6538(3) 0.8460(3) 0.79900(13) 0.0692(13) Uani 1 1 d . . . . .
N1 N 0.8516(3) 0.1641(3) 0.97664(16) 0.0391(13) Uani 1 1 d . . . . .
N2 N 0.7492(3) 0.2093(3) 0.93919(16) 0.0405(14) Uani 1 1 d . . . . .
N3 N 0.7869(3) -0.0638(4) 0.92109(17) 0.0442(14) Uani 1 1 d . . . . .
N4 N 0.8140(3) 0.0033(3) 0.88365(17) 0.0362(13) Uani 1 1 d . . . . .
N5 N 0.6543(3) 0.6536(4) 0.52047(17) 0.0437(14) Uani 1 1 d . . . . .
N6 N 0.7600(3) 0.6848(3) 0.56135(16) 0.0376(13) Uani 1 1 d . . . . .
N7 N 0.7113(3) 0.4246(3) 0.58006(18) 0.0472(16) Uani 1 1 d . . . . .
N8 N 0.6859(3) 0.5069(3) 0.61456(18) 0.0387(14) Uani 1 1 d . . . . .
P1 P 0.54135(10) 0.05947(12) 0.80531(6) 0.0444(5) Uani 1 1 d . . . . .
P2 P 0.86945(11) 0.34730(11) 0.86289(6) 0.0439(5) Uani 1 1 d . . . . .
P3 P 0.96581(10) 0.52380(11) 0.69355(6) 0.0401(4) Uani 1 1 d . . . . .
P4 P 0.62611(12) 0.86227(12) 0.62171(7) 0.0537(6) Uani 1 1 d . . . . .
Cl1 Cl 0.1232(3) 0.1959(2) 0.68251(14) 0.1675(19) Uani 1 1 d . . . . .
Cl2 Cl 0.1387(2) 0.2587(4) 0.62062(15) 0.226(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6363(2) 0.2397(3) 0.61526(13) 0.1442(14) Uani 1 1 d . . . . .
Cl4 Cl 0.6341(2) 0.2468(2) 0.68893(12) 0.1400(14) 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
C1 N1 1.341(8) . ?
C1 N2 1.366(8) . ?
C1 Ag1 2.106(6) . ?
C2 C3 1.349(10) . ?
C2 N1 1.378(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.388(8) . ?
C3 H3 0.9500 . ?
C4 N1 1.473(9) . ?
C4 C5 1.540(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.488(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.535(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.362(9) . ?
C8 C9 1.379(9) . ?
C8 N2 1.440(8) . ?
C9 C10 1.402(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(9) . ?
C12 C14 1.521(9) . ?
C13 H13 0.9500 . ?
C14 P1 1.858(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.505(11) . ?
C15 C17 1.541(10) . ?
C15 C18 1.544(11) . ?
C15 P1 1.882(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.508(11) . ?
C19 C21 1.514(10) . ?
C19 C22 1.542(11) . ?
C19 P1 1.913(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N3 1.339(8) . ?
C23 N4 1.362(8) . ?
C23 Ag2 2.109(7) . ?
C24 N3 1.354(9) . ?
C24 C25 1.356(10) . ?
C24 H24 0.9500 . ?
C25 N4 1.351(9) . ?
C25 H25 0.9500 . ?
C26 N3 1.477(8) . ?
C26 C27 1.479(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.464(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.589(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.366(8) . ?
C30 C31 1.377(9) . ?
C30 N4 1.446(8) . ?
C31 C32 1.380(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(9) . ?
C34 C36 1.504(9) . ?
C35 H35 0.9500 . ?
C36 P2 1.867(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C40 1.540(12) . ?
C37 C38 1.557(12) . ?
C37 C39 1.565(11) . ?
C37 P2 1.853(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.502(10) . ?
C41 C43 1.523(9) . ?
C41 C42 1.531(9) . ?
C41 P2 1.881(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N5 1.343(8) . ?
C45 N6 1.378(8) . ?
C45 Ag3 2.094(6) . ?
C46 C47 1.344(10) . ?
C46 N5 1.383(8) . ?
C46 H46 0.9500 . ?
C47 N6 1.416(8) . ?
C47 H47 0.9500 . ?
C48 N5 1.484(9) . ?
C48 C49 1.556(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.580(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.525(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49B C50B 1.536(17) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51 1.566(16) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.368(9) . ?
C52 C53 1.372(8) . ?
C52 N6 1.459(8) . ?
C53 C54 1.372(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(9) . ?
C56 C58 1.535(9) . ?
C57 H57 0.9500 . ?
C58 P3 1.850(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C61 1.500(11) . ?
C59 C60 1.524(10) . ?
C59 C62 1.529(9) . ?
C59 P3 1.877(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C66 1.520(11) . ?
C63 C64 1.523(10) . ?
C63 C65 1.547(10) . ?
C63 P3 1.872(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N8 1.343(8) . ?
C67 N7 1.375(8) . ?
C67 Ag4 2.113(7) . ?
C68 C69 1.348(10) . ?
C68 N7 1.386(9) . ?
C68 H68 0.9500 . ?
C69 N8 1.367(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.485(10) . ?
C70 N7 1.508(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.524(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.56(2) . ?
C72 C73B 1.613(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74 C79 1.378(9) . ?
C74 C75 1.390(10) . ?
C74 N8 1.447(8) . ?
C75 C76 1.386(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.395(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.354(11) . ?
C77 H77 0.9500 . ?
C78 C79 1.404(10) . ?
C78 C80 1.501(10) . ?
C79 H79 0.9500 . ?
C80 P4 1.850(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.490(13) . ?
C81 C83 1.533(11) . ?
C81 C84 1.548(11) . ?
C81 P4 1.849(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.493(12) . ?
C85 C86 1.544(11) . ?
C85 C88 1.562(8) . ?
C85 P4 1.897(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 Cl1 1.619(14) . ?
C89 Cl2 1.713(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 Cl3 1.697(12) . ?
C90 Cl4 1.747(14) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
Ag1 P2 2.3757(17) . ?
Ag2 P1 2.375(2) . ?
Ag3 P4 2.3570(18) . ?
Ag4 P3 2.395(2) . ?
B1 F1 1.372(10) . ?
B1 F4 1.378(10) . ?
B1 F2 1.384(9) . ?
B1 F3 1.387(9) . ?
B2 F7 1.339(12) . ?
B2 F6 1.357(12) . ?
B2 F8 1.383(11) . ?
B2 F5 1.401(12) . ?
B3 F9 1.337(11) . ?
B3 F10 1.380(10) . ?
B3 F11 1.382(11) . ?
B3 F12 1.391(10) . ?
B4 F15 1.357(11) . ?
B4 F14 1.387(9) . ?
B4 F13 1.394(10) . ?
B4 F16 1.409(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.1(5) . . ?
N1 C1 Ag1 130.0(5) . . ?
N2 C1 Ag1 125.5(5) . . ?
C3 C2 N1 105.5(6) . . ?
C3 C2 H2 127.2 . . ?
N1 C2 H2 127.2 . . ?
C2 C3 N2 107.4(6) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
N1 C4 C5 112.4(6) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 114.0(7) . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C7 112.9(7) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 123.0(7) . . ?
C13 C8 N2 118.0(6) . . ?
C9 C8 N2 119.0(6) . . ?
C8 C9 C10 117.3(7) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C11 C10 C9 121.2(7) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.3(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 C14 119.8(6) . . ?
C11 C12 C14 120.9(7) . . ?
C8 C13 C12 119.8(6) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C14 P1 115.5(5) . . ?
C12 C14 H14A 108.4 . . ?
P1 C14 H14A 108.4 . . ?
C12 C14 H14B 108.4 . . ?
P1 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C17 109.1(7) . . ?
C16 C15 C18 108.4(7) . . ?
C17 C15 C18 109.5(7) . . ?
C16 C15 P1 105.6(6) . . ?
C17 C15 P1 109.3(5) . . ?
C18 C15 P1 114.7(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 112.6(7) . . ?
C20 C19 C22 108.5(7) . . ?
C21 C19 C22 108.2(7) . . ?
C20 C19 P1 114.2(6) . . ?
C21 C19 P1 109.3(5) . . ?
C22 C19 P1 103.4(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 N4 103.1(6) . . ?
N3 C23 Ag2 130.7(5) . . ?
N4 C23 Ag2 126.1(5) . . ?
N3 C24 C25 105.7(7) . . ?
N3 C24 H24 127.2 . . ?
C25 C24 H24 127.2 . . ?
N4 C25 C24 106.9(7) . . ?
N4 C25 H25 126.5 . . ?
C24 C25 H25 126.5 . . ?
N3 C26 C27 112.3(6) . . ?
N3 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 114.2(8) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 113.0(9) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 121.2(6) . . ?
C35 C30 N4 119.1(6) . . ?
C31 C30 N4 119.7(6) . . ?
C30 C31 C32 119.5(6) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 121.8(7) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 116.9(6) . . ?
C33 C34 C36 122.6(6) . . ?
C35 C34 C36 120.5(7) . . ?
C30 C35 C34 121.2(7) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C36 P2 112.6(5) . . ?
C34 C36 H36A 109.1 . . ?
P2 C36 H36A 109.1 . . ?
C34 C36 H36B 109.1 . . ?
P2 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C40 C37 C38 106.3(8) . . ?
C40 C37 C39 108.3(7) . . ?
C38 C37 C39 107.5(8) . . ?
C40 C37 P2 112.3(7) . . ?
C38 C37 P2 107.9(6) . . ?
C39 C37 P2 114.1(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C41 C43 106.2(7) . . ?
C44 C41 C42 109.6(6) . . ?
C43 C41 C42 109.7(6) . . ?
C44 C41 P2 106.8(5) . . ?
C43 C41 P2 109.4(5) . . ?
C42 C41 P2 114.7(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 N6 104.7(5) . . ?
N5 C45 Ag3 128.0(5) . . ?
N6 C45 Ag3 126.7(5) . . ?
C47 C46 N5 107.2(6) . . ?
C47 C46 H46 126.4 . . ?
N5 C46 H46 126.4 . . ?
C46 C47 N6 106.4(6) . . ?
C46 C47 H47 126.8 . . ?
N6 C47 H47 126.8 . . ?
N5 C48 C49 111.3(9) . . ?
N5 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
N5 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C48 C49 C50 110.9(12) . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 112.3(12) . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C50B C49B H49C 109.3 . . ?
C50B C49B H49D 109.3 . . ?
H49C C49B H49D 107.9 . . ?
C49B C50B C51 116.7(16) . . ?
C49B C50B H50C 108.1 . . ?
C51 C50B H50C 108.1 . . ?
C49B C50B H50D 108.1 . . ?
C51 C50B H50D 108.1 . . ?
H50C C50B H50D 107.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 122.0(7) . . ?
C57 C52 N6 117.4(6) . . ?
C53 C52 N6 120.6(6) . . ?
C54 C53 C52 118.7(7) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 120.3(7) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 119.2(7) . . ?
C55 C56 C58 121.2(7) . . ?
C57 C56 C58 119.6(6) . . ?
C52 C57 C56 119.3(6) . . ?
C52 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C56 C58 P3 115.6(4) . . ?
C56 C58 H58A 108.4 . . ?
P3 C58 H58A 108.4 . . ?
C56 C58 H58B 108.4 . . ?
P3 C58 H58B 108.4 . . ?
H58A C58 H58B 107.4 . . ?
C61 C59 C60 110.3(7) . . ?
C61 C59 C62 111.5(7) . . ?
C60 C59 C62 106.1(6) . . ?
C61 C59 P3 114.4(5) . . ?
C60 C59 P3 105.3(5) . . ?
C62 C59 P3 108.7(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C66 C63 C64 109.6(6) . . ?
C66 C63 C65 109.8(7) . . ?
C64 C63 C65 108.8(7) . . ?
C66 C63 P3 105.3(6) . . ?
C64 C63 P3 113.1(5) . . ?
C65 C63 P3 110.2(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 N7 102.5(6) . . ?
N8 C67 Ag4 130.6(5) . . ?
N7 C67 Ag4 126.8(5) . . ?
C69 C68 N7 105.9(7) . . ?
C69 C68 H68 127.0 . . ?
N7 C68 H68 127.0 . . ?
C68 C69 N8 106.7(7) . . ?
C68 C69 H69 126.7 . . ?
N8 C69 H69 126.7 . . ?
C71 C70 N7 112.1(6) . . ?
C71 C70 H70A 109.2 . . ?
N7 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
N7 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 C72 112.7(7) . . ?
C70 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
C70 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 C73 112.7(11) . . ?
C71 C72 C73B 114.8(11) . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
C73 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C73B H73D 109.5 . . ?
C72 C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C72 C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C79 C74 C75 121.0(7) . . ?
C79 C74 N8 119.9(7) . . ?
C75 C74 N8 119.1(6) . . ?
C76 C75 C74 119.0(7) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C75 C76 C77 118.9(8) . . ?
C75 C76 H76 120.6 . . ?
C77 C76 H76 120.6 . . ?
C78 C77 C76 122.9(7) . . ?
C78 C77 H77 118.5 . . ?
C76 C77 H77 118.5 . . ?
C77 C78 C79 118.0(7) . . ?
C77 C78 C80 121.5(7) . . ?
C79 C78 C80 120.5(8) . . ?
C74 C79 C78 120.2(8) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C78 C80 P4 114.8(5) . . ?
C78 C80 H80A 108.6 . . ?
P4 C80 H80A 108.6 . . ?
C78 C80 H80B 108.6 . . ?
P4 C80 H80B 108.6 . . ?
H80A C80 H80B 107.5 . . ?
C82 C81 C83 108.2(8) . . ?
C82 C81 C84 111.8(8) . . ?
C83 C81 C84 108.3(7) . . ?
C82 C81 P4 106.4(6) . . ?
C83 C81 P4 109.9(6) . . ?
C84 C81 P4 112.2(7) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C86 110.1(7) . . ?
C87 C85 C88 111.4(8) . . ?
C86 C85 C88 107.5(9) . . ?
C87 C85 P4 113.4(8) . . ?
C86 C85 P4 109.6(6) . . ?
C88 C85 P4 104.6(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Cl1 C89 Cl2 114.0(7) . . ?
Cl1 C89 H89A 108.8 . . ?
Cl2 C89 H89A 108.8 . . ?
Cl1 C89 H89B 108.8 . . ?
Cl2 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
Cl3 C90 Cl4 116.5(7) . . ?
Cl3 C90 H90A 108.2 . . ?
Cl4 C90 H90A 108.2 . . ?
Cl3 C90 H90B 108.2 . . ?
Cl4 C90 H90B 108.2 . . ?
H90A C90 H90B 107.3 . . ?
C1 Ag1 P2 175.80(18) . . ?
C23 Ag2 P1 172.88(17) . . ?
C45 Ag3 P4 174.60(18) . . ?
C67 Ag4 P3 171.70(18) . . ?
F1 B1 F4 110.8(7) . . ?
F1 B1 F2 108.4(7) . . ?
F4 B1 F2 108.7(7) . . ?
F1 B1 F3 111.2(7) . . ?
F4 B1 F3 108.6(7) . . ?
F2 B1 F3 109.1(7) . . ?
F7 B2 F6 107.9(10) . . ?
F7 B2 F8 110.7(9) . . ?
F6 B2 F8 109.3(9) . . ?
F7 B2 F5 111.3(9) . . ?
F6 B2 F5 108.2(8) . . ?
F8 B2 F5 109.5(9) . . ?
F9 B3 F10 111.2(8) . . ?
F9 B3 F11 111.3(8) . . ?
F10 B3 F11 108.8(8) . . ?
F9 B3 F12 109.5(8) . . ?
F10 B3 F12 109.9(8) . . ?
F11 B3 F12 105.9(8) . . ?
F15 B4 F14 110.2(8) . . ?
F15 B4 F13 110.1(7) . . ?
F14 B4 F13 109.5(7) . . ?
F15 B4 F16 110.2(7) . . ?
F14 B4 F16 107.8(7) . . ?
F13 B4 F16 109.0(8) . . ?
C1 N1 C2 112.8(6) . . ?
C1 N1 C4 124.9(6) . . ?
C2 N1 C4 122.4(6) . . ?
C1 N2 C3 110.2(6) . . ?
C1 N2 C8 125.0(5) . . ?
C3 N2 C8 124.2(6) . . ?
C23 N3 C24 112.9(6) . . ?
C23 N3 C26 123.2(6) . . ?
C24 N3 C26 123.9(6) . . ?
C25 N4 C23 111.5(6) . . ?
C25 N4 C30 125.1(6) . . ?
C23 N4 C30 123.4(6) . . ?
C45 N5 C46 112.0(6) . . ?
C45 N5 C48 124.2(6) . . ?
C46 N5 C48 123.8(6) . . ?
C45 N6 C47 109.6(6) . . ?
C45 N6 C52 124.1(5) . . ?
C47 N6 C52 125.9(6) . . ?
C67 N7 C68 111.6(6) . . ?
C67 N7 C70 122.2(6) . . ?
C68 N7 C70 126.2(6) . . ?
C67 N8 C69 113.2(6) . . ?
C67 N8 C74 123.2(6) . . ?
C69 N8 C74 123.4(6) . . ?
C14 P1 C15 106.9(3) . . ?
C14 P1 C19 101.8(3) . . ?
C15 P1 C19 113.6(4) . . ?
C14 P1 Ag2 113.4(2) . . ?
C15 P1 Ag2 109.2(3) . . ?
C19 P1 Ag2 111.8(3) . . ?
C37 P2 C36 106.5(4) . . ?
C37 P2 C41 114.1(4) . . ?
C36 P2 C41 102.3(3) . . ?
C37 P2 Ag1 109.4(3) . . ?
C36 P2 Ag1 110.8(2) . . ?
C41 P2 Ag1 113.4(2) . . ?
C58 P3 C63 102.9(3) . . ?
C58 P3 C59 105.8(3) . . ?
C63 P3 C59 113.1(4) . . ?
C58 P3 Ag4 111.9(2) . . ?
C63 P3 Ag4 112.3(3) . . ?
C59 P3 Ag4 110.5(3) . . ?
C81 P4 C80 107.8(4) . . ?
C81 P4 C85 113.9(4) . . ?
C80 P4 C85 103.5(4) . . ?
C81 P4 Ag3 110.4(3) . . ?
C80 P4 Ag3 108.9(2) . . ?
C85 P4 Ag3 111.9(3) . . ?

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
N1 C2 C3 N2 -0.5(8) . . . . ?
N1 C4 C5 C6 -63.9(8) . . . . ?
C4 C5 C6 C7 -68.9(10) . . . . ?
C13 C8 C9 C10 0.1(10) . . . . ?
N2 C8 C9 C10 177.3(6) . . . . ?
C8 C9 C10 C11 -2.5(10) . . . . ?
C9 C10 C11 C12 3.4(10) . . . . ?
C10 C11 C12 C13 -1.8(9) . . . . ?
C10 C11 C12 C14 178.7(6) . . . . ?
C9 C8 C13 C12 1.4(9) . . . . ?
N2 C8 C13 C12 -175.8(5) . . . . ?
C11 C12 C13 C8 -0.6(9) . . . . ?
C14 C12 C13 C8 178.9(6) . . . . ?
C13 C12 C14 P1 -60.7(7) . . . . ?
C11 C12 C14 P1 118.8(6) . . . . ?
N3 C24 C25 N4 -0.1(8) . . . . ?
N3 C26 C27 C28 -69.3(11) . . . . ?
C26 C27 C28 C29 175.1(8) . . . . ?
C35 C30 C31 C32 -0.4(10) . . . . ?
N4 C30 C31 C32 177.3(6) . . . . ?
C30 C31 C32 C33 0.3(10) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
C32 C33 C34 C35 3.0(11) . . . . ?
C32 C33 C34 C36 -177.6(7) . . . . ?
C31 C30 C35 C34 1.9(10) . . . . ?
N4 C30 C35 C34 -175.9(6) . . . . ?
C33 C34 C35 C30 -3.1(10) . . . . ?
C36 C34 C35 C30 177.5(6) . . . . ?
C33 C34 C36 P2 115.0(7) . . . . ?
C35 C34 C36 P2 -65.6(8) . . . . ?
N5 C46 C47 N6 -0.5(8) . . . . ?
N5 C48 C49 C50 69.8(16) . . . . ?
C48 C49 C50 C51 -171.8(13) . . . . ?
C49 C50 C51 C50B 25.7(16) . . . . ?
C49B C50B C51 C50 -27.0(16) . . . . ?
C57 C52 C53 C54 -0.7(10) . . . . ?
N6 C52 C53 C54 176.9(6) . . . . ?
C52 C53 C54 C55 -0.5(10) . . . . ?
C53 C54 C55 C56 1.6(10) . . . . ?
C54 C55 C56 C57 -1.5(9) . . . . ?
C54 C55 C56 C58 179.0(6) . . . . ?
C53 C52 C57 C56 0.8(9) . . . . ?
N6 C52 C57 C56 -176.9(5) . . . . ?
C55 C56 C57 C52 0.3(9) . . . . ?
C58 C56 C57 C52 179.8(5) . . . . ?
C55 C56 C58 P3 119.4(6) . . . . ?
C57 C56 C58 P3 -60.1(7) . . . . ?
N7 C68 C69 N8 -1.0(8) . . . . ?
N7 C70 C71 C72 -176.1(8) . . . . ?
C70 C71 C72 C73 161.3(12) . . . . ?
C70 C71 C72 C73B -162.6(12) . . . . ?
C79 C74 C75 C76 -2.5(10) . . . . ?
N8 C74 C75 C76 175.4(6) . . . . ?
C74 C75 C76 C77 1.9(10) . . . . ?
C75 C76 C77 C78 -1.3(11) . . . . ?
C76 C77 C78 C79 1.1(11) . . . . ?
C76 C77 C78 C80 -178.8(7) . . . . ?
C75 C74 C79 C78 2.4(10) . . . . ?
N8 C74 C79 C78 -175.5(6) . . . . ?
C77 C78 C79 C74 -1.7(10) . . . . ?
C80 C78 C79 C74 178.3(6) . . . . ?
C77 C78 C80 P4 114.7(8) . . . . ?
C79 C78 C80 P4 -65.3(9) . . . . ?
N2 C1 N1 C2 0.7(7) . . . . ?
Ag1 C1 N1 C2 -172.0(5) . . . . ?
N2 C1 N1 C4 -179.6(6) . . . . ?
Ag1 C1 N1 C4 7.7(9) . . . . ?
C3 C2 N1 C1 -0.1(8) . . . . ?
C3 C2 N1 C4 -179.8(6) . . . . ?
C5 C4 N1 C1 109.8(7) . . . . ?
C5 C4 N1 C2 -70.6(8) . . . . ?
N1 C1 N2 C3 -1.0(7) . . . . ?
Ag1 C1 N2 C3 172.1(5) . . . . ?
N1 C1 N2 C8 -172.4(6) . . . . ?
Ag1 C1 N2 C8 0.7(9) . . . . ?
C2 C3 N2 C1 1.0(8) . . . . ?
C2 C3 N2 C8 172.5(6) . . . . ?
C13 C8 N2 C1 125.5(6) . . . . ?
C9 C8 N2 C1 -51.8(9) . . . . ?
C13 C8 N2 C3 -44.8(9) . . . . ?
C9 C8 N2 C3 137.9(6) . . . . ?
N4 C23 N3 C24 0.9(7) . . . . ?
Ag2 C23 N3 C24 -174.2(5) . . . . ?
N4 C23 N3 C26 -177.2(6) . . . . ?
Ag2 C23 N3 C26 7.7(9) . . . . ?
C25 C24 N3 C23 -0.5(8) . . . . ?
C25 C24 N3 C26 177.6(6) . . . . ?
C27 C26 N3 C23 100.6(8) . . . . ?
C27 C26 N3 C24 -77.3(9) . . . . ?
C24 C25 N4 C23 0.7(7) . . . . ?
C24 C25 N4 C30 178.1(5) . . . . ?
N3 C23 N4 C25 -1.0(7) . . . . ?
Ag2 C23 N4 C25 174.4(4) . . . . ?
N3 C23 N4 C30 -178.4(5) . . . . ?
Ag2 C23 N4 C30 -3.0(8) . . . . ?
C35 C30 N4 C25 -43.7(8) . . . . ?
C31 C30 N4 C25 138.5(7) . . . . ?
C35 C30 N4 C23 133.4(6) . . . . ?
C31 C30 N4 C23 -44.4(8) . . . . ?
N6 C45 N5 C46 0.2(7) . . . . ?
Ag3 C45 N5 C46 -172.0(5) . . . . ?
N6 C45 N5 C48 -176.0(6) . . . . ?
Ag3 C45 N5 C48 11.8(10) . . . . ?
C47 C46 N5 C45 0.1(8) . . . . ?
C47 C46 N5 C48 176.4(6) . . . . ?
C49 C48 N5 C45 79.0(10) . . . . ?
C49 C48 N5 C46 -96.7(10) . . . . ?
N5 C45 N6 C47 -0.5(7) . . . . ?
Ag3 C45 N6 C47 171.9(5) . . . . ?
N5 C45 N6 C52 -173.8(5) . . . . ?
Ag3 C45 N6 C52 -1.4(9) . . . . ?
C46 C47 N6 C45 0.6(8) . . . . ?
C46 C47 N6 C52 173.8(6) . . . . ?
C57 C52 N6 C45 136.9(6) . . . . ?
C53 C52 N6 C45 -40.8(9) . . . . ?
C57 C52 N6 C47 -35.3(9) . . . . ?
C53 C52 N6 C47 147.0(6) . . . . ?
N8 C67 N7 C68 2.0(7) . . . . ?
Ag4 C67 N7 C68 -176.2(5) . . . . ?
N8 C67 N7 C70 -179.5(5) . . . . ?
Ag4 C67 N7 C70 2.3(9) . . . . ?
C69 C68 N7 C67 -0.6(8) . . . . ?
C69 C68 N7 C70 -179.1(6) . . . . ?
C71 C70 N7 C67 80.3(8) . . . . ?
C71 C70 N7 C68 -101.4(8) . . . . ?
N7 C67 N8 C69 -2.7(7) . . . . ?
Ag4 C67 N8 C69 175.4(5) . . . . ?
N7 C67 N8 C74 -177.8(5) . . . . ?
Ag4 C67 N8 C74 0.3(9) . . . . ?
C68 C69 N8 C67 2.5(8) . . . . ?
C68 C69 N8 C74 177.5(6) . . . . ?
C79 C74 N8 C67 137.5(7) . . . . ?
C75 C74 N8 C67 -40.4(9) . . . . ?
C79 C74 N8 C69 -37.1(9) . . . . ?
C75 C74 N8 C69 145.0(7) . . . . ?
C12 C14 P1 C15 -88.5(6) . . . . ?
C12 C14 P1 C19 152.2(6) . . . . ?
C12 C14 P1 Ag2 32.0(6) . . . . ?
C16 C15 P1 C14 54.2(6) . . . . ?
C17 C15 P1 C14 171.5(6) . . . . ?
C18 C15 P1 C14 -65.1(7) . . . . ?
C16 C15 P1 C19 165.6(5) . . . . ?
C17 C15 P1 C19 -77.1(7) . . . . ?
C18 C15 P1 C19 46.3(7) . . . . ?
C16 C15 P1 Ag2 -68.9(5) . . . . ?
C17 C15 P1 Ag2 48.4(7) . . . . ?
C18 C15 P1 Ag2 171.8(5) . . . . ?
C40 C37 P2 C36 -173.0(6) . . . . ?
C38 C37 P2 C36 70.2(7) . . . . ?
C39 C37 P2 C36 -49.3(8) . . . . ?
C40 C37 P2 C41 -60.9(7) . . . . ?
C38 C37 P2 C41 -177.7(6) . . . . ?
C39 C37 P2 C41 62.8(8) . . . . ?
C40 C37 P2 Ag1 67.3(6) . . . . ?
C38 C37 P2 Ag1 -49.6(7) . . . . ?
C39 C37 P2 Ag1 -169.0(6) . . . . ?
C34 C36 P2 C37 -82.7(6) . . . . ?
C34 C36 P2 C41 157.2(6) . . . . ?
C34 C36 P2 Ag1 36.1(7) . . . . ?
C44 C41 P2 C37 -175.5(5) . . . . ?
C43 C41 P2 C37 70.0(6) . . . . ?
C42 C41 P2 C37 -53.9(6) . . . . ?
C44 C41 P2 C36 -60.9(5) . . . . ?
C43 C41 P2 C36 -175.4(6) . . . . ?
C42 C41 P2 C36 60.8(6) . . . . ?
C44 C41 P2 Ag1 58.4(5) . . . . ?
C43 C41 P2 Ag1 -56.1(6) . . . . ?
C42 C41 P2 Ag1 -179.9(5) . . . . ?
C56 C58 P3 C63 145.6(5) . . . . ?
C56 C58 P3 C59 -95.6(5) . . . . ?
C56 C58 P3 Ag4 24.8(5) . . . . ?
C66 C63 P3 C58 -78.3(5) . . . . ?
C64 C63 P3 C58 41.4(6) . . . . ?
C65 C63 P3 C58 163.4(6) . . . . ?
C66 C63 P3 C59 168.1(5) . . . . ?
C64 C63 P3 C59 -72.3(6) . . . . ?
C65 C63 P3 C59 49.8(7) . . . . ?
C66 C63 P3 Ag4 42.2(5) . . . . ?
C64 C63 P3 Ag4 161.9(5) . . . . ?
C65 C63 P3 Ag4 -76.1(6) . . . . ?
C61 C59 P3 C58 -69.3(6) . . . . ?
C60 C59 P3 C58 52.0(6) . . . . ?
C62 C59 P3 C58 165.3(5) . . . . ?
C61 C59 P3 C63 42.5(6) . . . . ?
C60 C59 P3 C63 163.9(5) . . . . ?
C62 C59 P3 C63 -82.8(6) . . . . ?
C61 C59 P3 Ag4 169.4(5) . . . . ?
C60 C59 P3 Ag4 -69.3(5) . . . . ?
C62 C59 P3 Ag4 44.0(6) . . . . ?
C82 C81 P4 C80 51.3(6) . . . . ?
C83 C81 P4 C80 168.3(6) . . . . ?
C84 C81 P4 C80 -71.3(7) . . . . ?
C82 C81 P4 C85 165.6(6) . . . . ?
C83 C81 P4 C85 -77.5(7) . . . . ?
C84 C81 P4 C85 43.0(8) . . . . ?
C82 C81 P4 Ag3 -67.5(6) . . . . ?
C83 C81 P4 Ag3 49.4(7) . . . . ?
C84 C81 P4 Ag3 169.9(6) . . . . ?
C78 C80 P4 C81 -91.5(7) . . . . ?
C78 C80 P4 C85 147.5(7) . . . . ?
C78 C80 P4 Ag3 28.3(7) . . . . ?
C87 C85 P4 C81 -71.0(7) . . . . ?
C86 C85 P4 C81 52.4(8) . . . . ?
C88 C85 P4 C81 167.5(6) . . . . ?
C87 C85 P4 C80 45.8(7) . . . . ?
C86 C85 P4 C80 169.2(7) . . . . ?
C88 C85 P4 C80 -75.8(7) . . . . ?
C87 C85 P4 Ag3 162.9(6) . . . . ?
C86 C85 P4 Ag3 -73.7(7) . . . . ?
C88 C85 P4 Ag3 41.3(7) . . . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.214

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.745 0.006 0.500 232.2 64.8
2 0.255 -0.007 0.500 232.1 64.4
3 0.745 0.494 0.000 232.2 65.0
4 0.255 0.506 1.000 232.2 64.4
_platon_squeeze_details          
;
The residual electron density was assigned to one and a half molecules of the dichloromethane solvent [259/4= 65 e per asymmetric unit; one and a half molecules of C1H2Cl2 would give 63 e]. 
;

_shelxl_version_number           2013-4

