# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1402421'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H8 Cu F9 N2'
_chemical_formula_sum            'C15 H8 Cu F9 N2'
_chemical_formula_weight         450.77

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   11.1138(9)
_cell_length_b                   16.303(2)
_cell_length_c                   18.1646(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3291.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    1382
_cell_measurement_theta_min      3.2380
_cell_measurement_theta_max      23.4870

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_T_max  0.7637
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9463
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3052
_reflns_number_gt                1869
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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)+(0.1441P)²+1.8579P] 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         3052
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2713
_refine_ls_wR_factor_gt          0.2405
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73286(8) 0.12077(5) 0.33566(5) 0.0379(4) Uani 1 1 d . A .
F1 F 0.7020(5) -0.0256(3) 0.4113(3) 0.0676(15) Uani 1 1 d . . .
F2 F 0.7995(6) -0.0434(3) 0.3113(3) 0.0801(18) Uani 1 1 d . . .
F3 F 0.6091(6) -0.0255(4) 0.3074(4) 0.102(2) Uani 1 1 d . . .
F4 F 0.8932(11) 0.0862(8) 0.2300(6) 0.080(4) Uiso 0.50 1 d P A 1
F4A F 0.9064(11) 0.1255(8) 0.2318(7) 0.073(4) Uiso 0.50 1 d P A 2
F5 F 0.7406(7) 0.0456(4) 0.1965(3) 0.097(2) Uani 1 1 d . A .
F6 F 0.7472(6) 0.1743(4) 0.1895(3) 0.0789(18) Uani 1 1 d . A .
F7 F 0.8391(5) 0.2704(3) 0.2891(3) 0.0709(15) Uani 1 1 d . . .
F8 F 0.6447(5) 0.2734(3) 0.2945(3) 0.0724(15) Uani 1 1 d . . .
F9 F 0.7531(4) 0.2792(3) 0.3928(3) 0.0597(14) Uani 1 1 d . . .
N1 N 0.8818(6) 0.1163(4) 0.4152(3) 0.0410(15) Uani 1 1 d . . .
N2 N 0.6432(5) 0.1364(4) 0.4280(3) 0.0425(16) Uani 1 1 d . . .
C1 C 0.9997(7) 0.1047(5) 0.4082(5) 0.052(2) Uani 1 1 d . . .
H1 H 1.0315 0.0972 0.3608 0.062 Uiso 1 1 calc R . .
C2 C 1.0786(9) 0.1032(5) 0.4681(7) 0.068(3) Uani 1 1 d . . .
H2 H 1.1620 0.0979 0.4609 0.081 Uiso 1 1 calc R . .
C3 C 1.0325(9) 0.1095(5) 0.5362(6) 0.063(3) Uani 1 1 d . . .
H3 H 1.0839 0.1056 0.5771 0.076 Uiso 1 1 calc R . .
C4 C 0.9097(9) 0.1215(5) 0.5472(5) 0.053(2) Uani 1 1 d . . .
C5 C 0.8528(13) 0.1305(6) 0.6176(5) 0.076(3) Uani 1 1 d . . .
H5 H 0.9002 0.1294 0.6605 0.091 Uiso 1 1 calc R . .
C6 C 0.7329(12) 0.1404(6) 0.6237(6) 0.077(3) Uani 1 1 d . . .
H6 H 0.6985 0.1449 0.6708 0.092 Uiso 1 1 calc R . .
C7 C 0.6576(9) 0.1442(5) 0.5614(5) 0.058(2) Uani 1 1 d . . .
C8 C 0.5343(10) 0.1579(6) 0.5634(6) 0.072(3) Uani 1 1 d . . .
H8 H 0.4971 0.1656 0.6093 0.087 Uiso 1 1 calc R . .
C9 C 0.4651(8) 0.1605(6) 0.5019(6) 0.071(3) Uani 1 1 d . . .
H9 H 0.3816 0.1692 0.5047 0.085 Uiso 1 1 calc R . .
C10 C 0.5241(8) 0.1495(6) 0.4324(5) 0.064(2) Uani 1 1 d . . .
H10 H 0.4784 0.1515 0.3889 0.077 Uiso 1 1 calc R . .
C11 C 0.7102(8) 0.1349(4) 0.4915(4) 0.046(2) Uani 1 1 d . . .
C12 C 0.8381(7) 0.1240(4) 0.4846(4) 0.0416(18) Uani 1 1 d . . .
C13 C 0.7114(8) 0.0015(5) 0.3392(5) 0.055(2) Uani 1 1 d . . .
C14 C 0.7457(8) 0.2398(6) 0.3260(4) 0.049(2) Uani 1 1 d . . .
C15 C 0.7781(9) 0.1099(6) 0.2331(5) 0.061(3) 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
Cu1 C15 1.939(10) . ?
Cu1 C14 1.953(9) . ?
Cu1 C13 1.960(9) . ?
Cu1 N2 1.968(6) . ?
Cu1 N1 2.198(6) . ?
F1 C13 1.386(9) . ?
F2 C13 1.324(10) . ?
F3 C13 1.349(10) . ?
F4 C15 1.337(15) . ?
F4A C15 1.449(16) . ?
F5 C15 1.310(11) . ?
F6 C15 1.358(10) . ?
F7 C14 1.333(9) . ?
F8 C14 1.374(9) . ?
F9 C14 1.376(9) . ?
N1 C1 1.330(10) . ?
N1 C12 1.357(10) . ?
N2 C10 1.343(10) . ?
N2 C11 1.373(10) . ?
C1 C2 1.397(12) . ?
C1 H1 0.9400 . ?
C2 C3 1.342(14) . ?
C2 H2 0.9400 . ?
C3 C4 1.393(14) . ?
C3 H3 0.9400 . ?
C4 C12 1.389(11) . ?
C4 C5 1.435(15) . ?
C5 C6 1.346(15) . ?
C5 H5 0.9400 . ?
C6 C7 1.410(14) . ?
C6 H6 0.9400 . ?
C7 C8 1.389(14) . ?
C7 C11 1.405(12) . ?
C8 C9 1.357(14) . ?
C8 H8 0.9400 . ?
C9 C10 1.433(12) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.438(12) . ?

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
C15 Cu1 C14 89.2(4) . . ?
C15 Cu1 C13 88.4(4) . . ?
C14 Cu1 C13 175.7(3) . . ?
C15 Cu1 N2 164.3(4) . . ?
C14 Cu1 N2 89.1(3) . . ?
C13 Cu1 N2 92.2(3) . . ?
C15 Cu1 N1 115.7(4) . . ?
C14 Cu1 N1 92.1(3) . . ?
C13 Cu1 N1 92.1(3) . . ?
N2 Cu1 N1 79.9(3) . . ?
C1 N1 C12 117.0(7) . . ?
C1 N1 Cu1 133.2(6) . . ?
C12 N1 Cu1 109.7(5) . . ?
C10 N2 C11 119.2(7) . . ?
C10 N2 Cu1 124.7(6) . . ?
C11 N2 Cu1 116.1(5) . . ?
N1 C1 C2 123.2(9) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.5(9) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C12 C4 C3 116.6(9) . . ?
C12 C4 C5 118.3(9) . . ?
C3 C4 C5 125.0(9) . . ?
C6 C5 C4 121.4(9) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.8(10) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C11 116.8(9) . . ?
C8 C7 C6 124.9(10) . . ?
C11 C7 C6 118.3(10) . . ?
C9 C8 C7 122.9(9) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C10 117.5(8) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 121.5(8) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N2 C11 C7 122.1(8) . . ?
N2 C11 C12 117.7(6) . . ?
C7 C11 C12 120.2(8) . . ?
N1 C12 C4 123.6(8) . . ?
N1 C12 C11 116.5(6) . . ?
C4 C12 C11 119.9(8) . . ?
F2 C13 F3 106.2(7) . . ?
F2 C13 F1 104.0(7) . . ?
F3 C13 F1 103.8(7) . . ?
F2 C13 Cu1 116.5(6) . . ?
F3 C13 Cu1 114.3(6) . . ?
F1 C13 Cu1 110.9(5) . . ?
F7 C14 F8 106.1(7) . . ?
F7 C14 F9 102.8(7) . . ?
F8 C14 F9 103.3(6) . . ?
F7 C14 Cu1 118.3(6) . . ?
F8 C14 Cu1 112.0(6) . . ?
F9 C14 Cu1 112.9(5) . . ?
F5 C15 F4 93.0(9) . . ?
F5 C15 F6 104.0(8) . . ?
F4 C15 F6 116.2(10) . . ?
F5 C15 F4A 116.5(10) . . ?
F4 C15 F4A 27.0(7) . . ?
F6 C15 F4A 95.9(8) . . ?
F5 C15 Cu1 118.6(7) . . ?
F4 C15 Cu1 108.3(8) . . ?
F6 C15 Cu1 115.1(7) . . ?
F4A C15 Cu1 104.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.167
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.150
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bwf96a1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1402422'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H39 Cl3 Cu2 F12 N2 P2'
_chemical_formula_sum            'C53 H39 Cl3 Cu2 F12 N2 P2'
_chemical_formula_weight         1227.23

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'
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'
Cu Cu 0.3201 1.2651 '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/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   14.4553(12)
_cell_length_b                   19.5245(15)
_cell_length_c                   18.3344(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.601(2)
_cell_angle_gamma                90.00
_cell_volume                     5157.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9023
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.74

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            137773
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9581
_reflns_number_gt                8581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.1493P)²+25.6506P] 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         9581
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2556
_refine_ls_wR_factor_gt          0.2509
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Cu1 Cu 0.62946(4) 0.56005(3) 0.29358(3) 0.0274(2) Uani 1 1 d . . .
Cu2 Cu 0.88867(5) 0.38884(4) 0.71689(4) 0.0400(2) Uani 1 1 d . A .
P1 P 0.58315(9) 0.53579(7) 0.17614(7) 0.0289(3) Uani 1 1 d . . .
P2 P 0.68626(9) 0.66245(7) 0.33057(7) 0.0283(3) Uani 1 1 d . . .
N1 N 0.7014(3) 0.4784(2) 0.3440(2) 0.0303(9) Uani 1 1 d . . .
N2 N 0.5250(3) 0.5194(2) 0.3545(3) 0.0319(9) Uani 1 1 d . . .
C1 C 0.4759(4) 0.4865(3) 0.1728(3) 0.0347(11) Uani 1 1 d . . .
C2 C 0.4766(4) 0.4262(3) 0.2137(3) 0.0401(13) Uani 1 1 d . . .
H2 H 0.5319 0.4106 0.2374 0.048 Uiso 1 1 calc R . .
C3 C 0.3954(5) 0.3893(3) 0.2191(4) 0.0518(17) Uani 1 1 d . . .
H3 H 0.3961 0.3498 0.2474 0.062 Uiso 1 1 calc R . .
C4 C 0.3153(5) 0.4110(4) 0.1833(6) 0.069(2) Uani 1 1 d . . .
H4 H 0.2614 0.3854 0.1862 0.082 Uiso 1 1 calc R . .
C5 C 0.3123(5) 0.4707(4) 0.1424(6) 0.077(3) Uani 1 1 d . . .
H5 H 0.2565 0.4858 0.1191 0.093 Uiso 1 1 calc R . .
C6 C 0.3945(4) 0.5085(4) 0.1364(5) 0.0543(17) Uani 1 1 d . . .
H6 H 0.3936 0.5480 0.1080 0.065 Uiso 1 1 calc R . .
C7 C 0.6609(4) 0.4843(3) 0.1255(3) 0.0324(11) Uani 1 1 d . . .
C8 C 0.6298(5) 0.4320(3) 0.0777(4) 0.0459(14) Uani 1 1 d . . .
H8 H 0.5671 0.4206 0.0728 0.055 Uiso 1 1 calc R . .
C9 C 0.6922(6) 0.3970(4) 0.0375(4) 0.0555(17) Uani 1 1 d . . .
H9 H 0.6709 0.3621 0.0060 0.067 Uiso 1 1 calc R . .
C10 C 0.7849(5) 0.4133(4) 0.0439(4) 0.0545(17) Uani 1 1 d . . .
H10 H 0.8260 0.3905 0.0158 0.065 Uiso 1 1 calc R . .
C11 C 0.8170(5) 0.4646(4) 0.0928(4) 0.0518(16) Uani 1 1 d . . .
H11 H 0.8800 0.4750 0.0982 0.062 Uiso 1 1 calc R . .
C12 C 0.7560(4) 0.4998(3) 0.1332(4) 0.0417(13) Uani 1 1 d . . .
H12 H 0.7779 0.5338 0.1655 0.050 Uiso 1 1 calc R . .
C13 C 0.5566(4) 0.6092(3) 0.1155(3) 0.0336(11) Uani 1 1 d . . .
C14 C 0.5106(5) 0.6642(3) 0.1445(4) 0.0463(14) Uani 1 1 d . . .
H14 H 0.4934 0.6619 0.1922 0.056 Uiso 1 1 calc R . .
C15 C 0.4902(5) 0.7225(4) 0.1028(5) 0.0584(18) Uani 1 1 d . . .
H15 H 0.4570 0.7582 0.1218 0.070 Uiso 1 1 calc R . .
C16 C 0.5196(5) 0.7273(4) 0.0325(4) 0.0552(18) Uani 1 1 d . . .
H16 H 0.5080 0.7668 0.0048 0.066 Uiso 1 1 calc R . .
C17 C 0.5658(5) 0.6730(4) 0.0047(4) 0.0553(17) Uani 1 1 d . . .
H17 H 0.5850 0.6757 -0.0424 0.066 Uiso 1 1 calc R . .
C18 C 0.5844(4) 0.6143(3) 0.0458(3) 0.0413(13) Uani 1 1 d . . .
H18 H 0.6160 0.5781 0.0260 0.050 Uiso 1 1 calc R . .
C19 C 0.7841(4) 0.6950(3) 0.2840(3) 0.0317(11) Uani 1 1 d . . .
C20 C 0.7769(4) 0.6944(3) 0.2086(3) 0.0403(13) Uani 1 1 d . . .
H20 H 0.7240 0.6765 0.1833 0.048 Uiso 1 1 calc R . .
C21 C 0.8480(5) 0.7205(4) 0.1698(4) 0.0532(17) Uani 1 1 d . . .
H21 H 0.8418 0.7204 0.1190 0.064 Uiso 1 1 calc R . .
C22 C 0.9272(5) 0.7464(4) 0.2060(5) 0.0583(19) Uani 1 1 d . . .
H22 H 0.9746 0.7637 0.1800 0.070 Uiso 1 1 calc R . .
C23 C 0.9356(5) 0.7465(4) 0.2818(5) 0.0578(19) Uani 1 1 d . . .
H23 H 0.9894 0.7631 0.3068 0.069 Uiso 1 1 calc R . .
C24 C 0.8635(4) 0.7216(3) 0.3208(4) 0.0459(15) Uani 1 1 d . . .
H24 H 0.8689 0.7229 0.3717 0.055 Uiso 1 1 calc R . .
C25 C 0.6026(4) 0.7328(3) 0.3194(3) 0.0340(11) Uani 1 1 d . . .
C26 C 0.5107(4) 0.7189(3) 0.3312(4) 0.0457(15) Uani 1 1 d . . .
H26 H 0.4947 0.6756 0.3473 0.055 Uiso 1 1 calc R . .
C27 C 0.4430(5) 0.7679(4) 0.3196(5) 0.0590(19) Uani 1 1 d . . .
H27 H 0.3817 0.7575 0.3272 0.071 Uiso 1 1 calc R . .
C28 C 0.4655(5) 0.8327(4) 0.2968(4) 0.0542(17) Uani 1 1 d . . .
H28 H 0.4199 0.8659 0.2879 0.065 Uiso 1 1 calc R . .
C29 C 0.5572(5) 0.8471(3) 0.2873(4) 0.0557(17) Uani 1 1 d . . .
H29 H 0.5734 0.8909 0.2731 0.067 Uiso 1 1 calc R . .
C30 C 0.6247(4) 0.7985(3) 0.2984(4) 0.0437(14) Uani 1 1 d . . .
H30 H 0.6860 0.8096 0.2918 0.052 Uiso 1 1 calc R . .
C31 C 0.7286(4) 0.6656(3) 0.4267(3) 0.0347(12) Uani 1 1 d . . .
C32 C 0.7911(4) 0.6158(3) 0.4533(4) 0.0452(14) Uani 1 1 d . . .
H32 H 0.8101 0.5822 0.4218 0.054 Uiso 1 1 calc R . .
C33 C 0.8254(6) 0.6151(4) 0.5261(4) 0.063(2) Uani 1 1 d . . .
H33 H 0.8683 0.5821 0.5430 0.075 Uiso 1 1 calc R . .
C34 C 0.7955(7) 0.6640(5) 0.5732(4) 0.074(3) Uani 1 1 d . . .
H34 H 0.8161 0.6628 0.6225 0.089 Uiso 1 1 calc R . .
C35 C 0.7355(7) 0.7144(5) 0.5473(5) 0.073(3) Uani 1 1 d . . .
H35 H 0.7170 0.7480 0.5791 0.088 Uiso 1 1 calc R . .
C36 C 0.7020(5) 0.7158(4) 0.4744(4) 0.0513(16) Uani 1 1 d . . .
H36 H 0.6616 0.7505 0.4573 0.062 Uiso 1 1 calc R . .
C37 C 0.7891(4) 0.4587(3) 0.3391(3) 0.0402(13) Uani 1 1 d . . .
H37 H 0.8255 0.4834 0.3087 0.048 Uiso 1 1 calc R . .
C38 C 0.8285(5) 0.4031(4) 0.3773(4) 0.0516(16) Uani 1 1 d . . .
H38 H 0.8899 0.3909 0.3725 0.062 Uiso 1 1 calc R . .
C39 C 0.7751(5) 0.3662(3) 0.4224(4) 0.0490(15) Uani 1 1 d . . .
H39 H 0.8004 0.3289 0.4485 0.059 Uiso 1 1 calc R . .
C40 C 0.6837(5) 0.3849(3) 0.4288(3) 0.0397(13) Uani 1 1 d . . .
C41 C 0.6233(6) 0.3482(3) 0.4730(4) 0.0530(17) Uani 1 1 d . . .
H41 H 0.6459 0.3107 0.5002 0.064 Uiso 1 1 calc R . .
C42 C 0.5342(5) 0.3674(3) 0.4757(4) 0.0518(16) Uani 1 1 d . . .
H42 H 0.4960 0.3419 0.5039 0.062 Uiso 1 1 calc R . .
C43 C 0.4965(4) 0.4256(3) 0.4366(3) 0.0409(13) Uani 1 1 d . . .
C44 C 0.4040(5) 0.4466(4) 0.4374(4) 0.0513(17) Uani 1 1 d . . .
H44 H 0.3636 0.4231 0.4654 0.062 Uiso 1 1 calc R . .
C45 C 0.3742(4) 0.5011(3) 0.3974(4) 0.0513(17) Uani 1 1 d . . .
H45 H 0.3127 0.5153 0.3974 0.062 Uiso 1 1 calc R . .
C46 C 0.4353(4) 0.5363(3) 0.3561(4) 0.0405(13) Uani 1 1 d . . .
H46 H 0.4129 0.5734 0.3282 0.049 Uiso 1 1 calc R . .
C47 C 0.5545(4) 0.4639(3) 0.3936(3) 0.0307(11) Uani 1 1 d . . .
C48 C 0.6491(4) 0.4425(2) 0.3889(3) 0.0300(11) Uani 1 1 d . . .
C49 C 0.8224(6) 0.3259(5) 0.6459(5) 0.071(2) Uani 1 1 d . . .
C50 C 0.9308(7) 0.4407(6) 0.6340(7) 0.091(3) Uani 1 1 d . . .
C51 C 0.9683(7) 0.4402(4) 0.7835(7) 0.086(3) Uani 1 1 d . . .
C52 C 0.8212(7) 0.3498(5) 0.7918(5) 0.074(2) Uani 1 1 d . . .
C53 C 0.9105(11) 0.6208(7) 0.9993(9) 0.119(5) Uani 1 1 d . . .
H53 H 0.9046 0.6033 1.0488 0.143 Uiso 1 1 calc R . .
Cl1 Cl 0.9982(2) 0.68306(18) 1.00929(18) 0.0999(9) Uani 1 1 d . . .
Cl2 Cl 0.8040(2) 0.6587(2) 0.9735(2) 0.1203(12) Uani 1 1 d . . .
Cl3 Cl 0.9323(4) 0.5563(3) 0.9528(4) 0.173(2) Uani 1 1 d . . .
F1 F 0.8095(4) 0.2626(2) 0.6736(4) 0.101(2) Uani 1 1 d . A .
F4 F 0.8653(5) 0.4465(4) 0.5773(3) 0.109(2) Uani 1 1 d . A .
F9 F 0.9953(6) 0.4077(3) 0.8474(4) 0.115(3) Uani 1 1 d . A .
F10 F 0.8158(7) 0.3893(4) 0.8525(4) 0.132(3) Uani 1 1 d . A .
F12 F 0.7316(4) 0.3379(4) 0.7754(5) 0.113(2) Uani 1 1 d . A .
F2 F 0.7479(7) 0.3521(5) 0.6101(6) 0.059(2) Uiso 0.50 1 d P A 1
F3 F 0.8896(9) 0.3232(6) 0.5865(6) 0.079(3) Uiso 0.50 1 d P A 1
F5 F 0.9440(7) 0.5154(5) 0.6616(6) 0.066(2) Uiso 0.50 1 d P A 1
F6 F 1.0157(8) 0.4328(6) 0.6201(6) 0.076(3) Uiso 0.50 1 d P A 1
F7 F 0.9229(7) 0.4985(5) 0.8164(6) 0.069(2) Uiso 0.50 1 d P A 1
F8 F 1.0450(8) 0.4633(6) 0.7713(6) 0.072(3) Uiso 0.50 1 d P A 1
F11 F 0.8449(7) 0.2824(5) 0.8077(6) 0.064(2) Uiso 0.50 1 d P A 1
F2A F 0.7275(7) 0.3435(5) 0.6368(6) 0.064(2) Uiso 0.50 1 d P A 2
F3A F 0.8545(8) 0.3053(6) 0.5896(6) 0.067(3) Uiso 0.50 1 d P A 2
F5A F 0.9653(10) 0.4925(8) 0.6330(8) 0.098(4) Uiso 0.50 1 d P A 2
F6A F 0.9945(9) 0.3966(7) 0.5930(7) 0.095(3) Uiso 0.50 1 d P A 2
F7A F 0.9554(9) 0.5035(7) 0.7850(8) 0.092(3) Uiso 0.50 1 d P A 2
F8A F 1.0651(9) 0.4438(6) 0.7440(7) 0.080(3) Uiso 0.50 1 d P A 2
F11A F 0.8713(8) 0.2969(6) 0.8308(7) 0.073(3) Uiso 0.50 1 d P A 2


_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
Cu1 N1 2.079(4) . ?
Cu1 N2 2.104(4) . ?
Cu1 P2 2.2455(14) . ?
Cu1 P1 2.2534(15) . ?
Cu2 C51 1.896(9) . ?
Cu2 C52 1.905(8) . ?
Cu2 C50 1.962(10) . ?
Cu2 C49 1.980(9) . ?
P1 C7 1.817(6) . ?
P1 C1 1.822(5) . ?
P1 C13 1.835(6) . ?
P2 C31 1.819(6) . ?
P2 C19 1.825(5) . ?
P2 C25 1.831(6) . ?
N1 C37 1.335(7) . ?
N1 C48 1.358(7) . ?
N2 C46 1.340(7) . ?
N2 C47 1.350(7) . ?
C1 C6 1.374(9) . ?
C1 C2 1.396(8) . ?
C2 C3 1.387(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.396(8) . ?
C7 C12 1.403(8) . ?
C8 C9 1.389(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.375(9) . ?
C13 C14 1.390(8) . ?
C14 C15 1.390(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.379(8) . ?
C19 C24 1.385(8) . ?
C20 C21 1.392(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.384(8) . ?
C25 C26 1.390(8) . ?
C26 C27 1.374(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.389(8) . ?
C31 C32 1.389(9) . ?
C32 C33 1.385(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.390(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(10) . ?
C39 H39 0.9300 . ?
C40 C48 1.410(8) . ?
C40 C41 1.431(9) . ?
C41 C42 1.346(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.428(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.400(10) . ?
C43 C47 1.411(8) . ?
C44 C45 1.343(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.438(8) . ?
C49 F3A 1.234(14) . ?
C49 F2 1.318(12) . ?
C49 F1 1.356(11) . ?
C49 F2A 1.410(13) . ?
C49 F3 1.518(16) . ?
C50 F5A 1.129(16) . ?
C50 F6 1.284(14) . ?
C50 F4 1.354(13) . ?
C50 F6A 1.505(18) . ?
C50 F5 1.550(17) . ?
C51 F8 1.234(15) . ?
C51 F7A 1.250(15) . ?
C51 F9 1.362(12) . ?
C51 F7 1.467(15) . ?
C51 F8A 1.627(18) . ?
C52 F12 1.326(12) . ?
C52 F10 1.362(12) . ?
C52 F11 1.386(13) . ?
C52 F11A 1.422(14) . ?
C53 Cl3 1.567(15) . ?
C53 Cl2 1.739(14) . ?
C53 Cl1 1.755(15) . ?
C53 H53 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 80.22(18) . . ?
N1 Cu1 P2 112.98(13) . . ?
N2 Cu1 P2 115.85(12) . . ?
N1 Cu1 P1 111.31(13) . . ?
N2 Cu1 P1 104.88(13) . . ?
P2 Cu1 P1 123.31(6) . . ?
C51 Cu2 C52 93.8(5) . . ?
C51 Cu2 C50 90.9(5) . . ?
C52 Cu2 C50 166.5(4) . . ?
C51 Cu2 C49 171.1(4) . . ?
C52 Cu2 C49 88.7(4) . . ?
C50 Cu2 C49 88.6(5) . . ?
C7 P1 C1 104.5(3) . . ?
C7 P1 C13 103.3(3) . . ?
C1 P1 C13 104.8(3) . . ?
C7 P1 Cu1 117.14(18) . . ?
C1 P1 Cu1 109.27(19) . . ?
C13 P1 Cu1 116.51(18) . . ?
C31 P2 C19 103.2(2) . . ?
C31 P2 C25 104.5(3) . . ?
C19 P2 C25 102.5(2) . . ?
C31 P2 Cu1 114.15(18) . . ?
C19 P2 Cu1 116.57(18) . . ?
C25 P2 Cu1 114.32(18) . . ?
C37 N1 C48 118.1(5) . . ?
C37 N1 Cu1 129.4(4) . . ?
C48 N1 Cu1 112.5(3) . . ?
C46 N2 C47 116.8(5) . . ?
C46 N2 Cu1 131.0(4) . . ?
C47 N2 Cu1 112.0(3) . . ?
C6 C1 C2 119.6(5) . . ?
C6 C1 P1 123.0(5) . . ?
C2 C1 P1 117.2(4) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.5(7) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C12 118.9(5) . . ?
C8 C7 P1 122.9(4) . . ?
C12 C7 P1 118.1(4) . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 118.9(5) . . ?
C18 C13 P1 123.9(4) . . ?
C14 C13 P1 117.1(5) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.1(7) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 120.5(6) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 119.0(5) . . ?
C20 C19 P2 117.8(4) . . ?
C24 C19 P2 123.1(4) . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.3(6) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C30 C25 C26 118.0(5) . . ?
C30 C25 P2 124.2(4) . . ?
C26 C25 P2 117.8(4) . . ?
C27 C26 C25 121.1(6) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 118.6(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 121.5(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 120.5(6) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 118.6(6) . . ?
C36 C31 P2 123.0(5) . . ?
C32 C31 P2 118.4(4) . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.7(8) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 120.0(8) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
N1 C37 C38 123.0(6) . . ?
N1 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C39 C38 C37 119.0(6) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C48 117.9(6) . . ?
C39 C40 C41 123.0(6) . . ?
C48 C40 C41 119.1(6) . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 122.1(6) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C47 117.4(6) . . ?
C44 C43 C42 123.7(6) . . ?
C47 C43 C42 118.9(6) . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
N2 C46 C45 123.3(6) . . ?
N2 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
N2 C47 C43 123.1(5) . . ?
N2 C47 C48 117.6(5) . . ?
C43 C47 C48 119.2(5) . . ?
N1 C48 C40 122.3(5) . . ?
N1 C48 C47 117.6(5) . . ?
C40 C48 C47 120.0(5) . . ?
F3A C49 F2 93.2(9) . . ?
F3A C49 F1 95.0(9) . . ?
F2 C49 F1 114.1(9) . . ?
F3A C49 F2A 114.1(9) . . ?
F2 C49 F2A 25.8(5) . . ?
F1 C49 F2A 96.0(8) . . ?
F3A C49 F3 23.3(7) . . ?
F2 C49 F3 101.5(9) . . ?
F1 C49 F3 110.6(8) . . ?
F2A C49 F3 126.5(9) . . ?
F3A C49 Cu2 123.9(9) . . ?
F2 C49 Cu2 114.8(7) . . ?
F1 C49 Cu2 113.2(6) . . ?
F2A C49 Cu2 110.0(7) . . ?
F3 C49 Cu2 100.9(7) . . ?
F5A C50 F6 70.9(10) . . ?
F5A C50 F4 101.2(11) . . ?
F6 C50 F4 118.5(11) . . ?
F5A C50 F6A 102.4(12) . . ?
F6 C50 F6A 36.7(7) . . ?
F4 C50 F6A 94.7(10) . . ?
F5A C50 F5 28.2(9) . . ?
F6 C50 F5 94.7(9) . . ?
F4 C50 F5 103.4(8) . . ?
F6A C50 F5 129.5(9) . . ?
F5A C50 Cu2 129.8(13) . . ?
F6 C50 Cu2 117.0(8) . . ?
F4 C50 Cu2 113.4(7) . . ?
F6A C50 Cu2 109.4(8) . . ?
F5 C50 Cu2 105.7(8) . . ?
F8 C51 F7A 77.3(10) . . ?
F8 C51 F9 97.3(9) . . ?
F7A C51 F9 118.3(11) . . ?
F8 C51 F7 103.3(9) . . ?
F7A C51 F7 32.0(7) . . ?
F9 C51 F7 96.5(10) . . ?
F8 C51 F8A 24.0(7) . . ?
F7A C51 F8A 95.9(11) . . ?
F9 C51 F8A 101.8(8) . . ?
F7 C51 F8A 125.3(9) . . ?
F8 C51 Cu2 125.7(11) . . ?
F7A C51 Cu2 117.0(9) . . ?
F9 C51 Cu2 115.1(6) . . ?
F7 C51 Cu2 114.0(7) . . ?
F8A C51 Cu2 103.6(8) . . ?
F12 C52 F10 99.5(8) . . ?
F12 C52 F11 95.8(8) . . ?
F10 C52 F11 113.3(8) . . ?
F12 C52 F11A 115.8(9) . . ?
F10 C52 F11A 93.4(8) . . ?
F11 C52 F11A 25.4(6) . . ?
F12 C52 Cu2 117.0(7) . . ?
F10 C52 Cu2 115.4(7) . . ?
F11 C52 Cu2 113.5(7) . . ?
F11A C52 Cu2 112.6(7) . . ?
Cl3 C53 Cl2 114.0(9) . . ?
Cl3 C53 Cl1 116.0(11) . . ?
Cl2 C53 Cl1 110.5(7) . . ?
Cl3 C53 H53 105.1 . . ?
Cl2 C53 H53 105.1 . . ?
Cl1 C53 H53 105.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_jiang39b1_0m
_database_code_depnum_ccdc_archive 'CCDC 1402423'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H47 Ag2 Br2 Cl2 P3'
_chemical_formula_sum            'C55 H47 Ag2 Br2 Cl2 P3'
_chemical_formula_weight         1247.30

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'
Br Br -0.2901 2.4595 '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'

_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                   16.3137(7)
_cell_length_b                   18.3199(9)
_cell_length_c                   18.5850(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.5920(10)
_cell_angle_gamma                90.00
_cell_volume                     5164.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9685
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4014
_exptl_absorpt_correction_T_max  0.5165
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            143561
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         28.41
_reflns_number_total             12907
_reflns_number_gt                10415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.0195P)²+4.6826P] 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         12907
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_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
Ag1 Ag 0.672935(10) 0.925727(9) 0.805631(9) 0.01888(4) Uani 1 1 d . . .
Ag2 Ag 0.839837(11) 0.912236(10) 0.744962(10) 0.02504(5) Uani 1 1 d . . .
Br1 Br 0.755855(15) 0.802587(12) 0.779016(13) 0.02246(5) Uani 1 1 d . . .
Br2 Br 0.753992(14) 1.031434(12) 0.744515(14) 0.02270(5) Uani 1 1 d . . .
Cl1 Cl 0.77902(5) 0.01349(4) 0.54962(5) 0.04968(19) Uani 1 1 d . . .
Cl2 Cl 0.80528(5) 0.11328(6) 0.43857(6) 0.0698(3) Uani 1 1 d . . .
P1 P 0.51851(3) 0.91432(3) 0.71880(3) 0.01450(11) Uani 1 1 d . . .
P2 P 0.73216(4) 0.94584(3) 0.94520(3) 0.01727(11) Uani 1 1 d . . .
P3 P 0.96462(4) 0.88804(3) 0.71008(3) 0.01871(12) Uani 1 1 d . . .
C1 C 0.50120(14) 0.90296(11) 0.61694(12) 0.0164(4) Uani 1 1 d . . .
C2 C 0.56932(15) 0.92298(12) 0.59311(13) 0.0226(5) Uani 1 1 d . . .
H2 H 0.6229 0.9412 0.6298 0.027 Uiso 1 1 calc R . .
C3 C 0.55944(17) 0.91648(14) 0.51613(14) 0.0308(6) Uani 1 1 d . . .
H3 H 0.6068 0.9294 0.5005 0.037 Uiso 1 1 calc R . .
C4 C 0.48124(17) 0.89140(13) 0.46199(14) 0.0295(6) Uani 1 1 d . . .
H4 H 0.4742 0.8883 0.4090 0.035 Uiso 1 1 calc R . .
C5 C 0.41368(16) 0.87097(13) 0.48515(14) 0.0283(5) Uani 1 1 d . . .
H5 H 0.3600 0.8532 0.4481 0.034 Uiso 1 1 calc R . .
C6 C 0.42332(15) 0.87607(13) 0.56222(13) 0.0244(5) Uani 1 1 d . . .
H6 H 0.3766 0.8612 0.5778 0.029 Uiso 1 1 calc R . .
C7 C 0.45797(14) 0.99637(11) 0.72449(13) 0.0178(4) Uani 1 1 d . . .
C8 C 0.39856(15) 1.03133(13) 0.66069(15) 0.0264(5) Uani 1 1 d . . .
H8 H 0.3869 1.0124 0.6103 0.032 Uiso 1 1 calc R . .
C9 C 0.35584(17) 1.09422(14) 0.67028(17) 0.0343(6) Uani 1 1 d . . .
H9 H 0.3159 1.1186 0.6262 0.041 Uiso 1 1 calc R . .
C10 C 0.37108(16) 1.12135(13) 0.74324(18) 0.0340(6) Uani 1 1 d . . .
H10 H 0.3412 1.1640 0.7493 0.041 Uiso 1 1 calc R . .
C11 C 0.42969(17) 1.08669(13) 0.80747(17) 0.0333(6) Uani 1 1 d . . .
H11 H 0.4399 1.1051 0.8578 0.040 Uiso 1 1 calc R . .
C12 C 0.47345(16) 1.02500(13) 0.79802(14) 0.0265(5) Uani 1 1 d . . .
H12 H 0.5147 1.0017 0.8422 0.032 Uiso 1 1 calc R . .
C13 C 0.45269(13) 0.84103(11) 0.73743(12) 0.0164(4) Uani 1 1 d . . .
C14 C 0.48590(16) 0.77034(13) 0.74539(15) 0.0291(5) Uani 1 1 d . . .
H14 H 0.5414 0.7615 0.7413 0.035 Uiso 1 1 calc R . .
C15 C 0.43905(17) 0.71285(13) 0.75923(16) 0.0334(6) Uani 1 1 d . . .
H15 H 0.4621 0.6647 0.7635 0.040 Uiso 1 1 calc R . .
C16 C 0.35952(16) 0.72453(13) 0.76683(15) 0.0295(5) Uani 1 1 d . . .
H16 H 0.3276 0.6849 0.7767 0.035 Uiso 1 1 calc R . .
C17 C 0.32666(17) 0.79435(14) 0.75998(19) 0.0403(7) Uani 1 1 d . . .
H17 H 0.2719 0.8030 0.7655 0.048 Uiso 1 1 calc R . .
C18 C 0.37268(16) 0.85230(13) 0.74506(16) 0.0318(6) Uani 1 1 d . . .
H18 H 0.3489 0.9002 0.7401 0.038 Uiso 1 1 calc R . .
C19 C 0.68865(14) 0.87720(12) 0.99227(13) 0.0198(5) Uani 1 1 d . . .
C20 C 0.60999(17) 0.84316(14) 0.94906(15) 0.0331(6) Uani 1 1 d . . .
H20 H 0.5805 0.8561 0.8963 0.040 Uiso 1 1 calc R . .
C21 C 0.5741(2) 0.79066(16) 0.98206(18) 0.0453(7) Uani 1 1 d . . .
H21 H 0.5199 0.7680 0.9520 0.054 Uiso 1 1 calc R . .
C22 C 0.6165(2) 0.77119(15) 1.05805(17) 0.0414(7) Uani 1 1 d . . .
H22 H 0.5916 0.7352 1.0808 0.050 Uiso 1 1 calc R . .
C23 C 0.69494(19) 0.80390(14) 1.10113(15) 0.0347(6) Uani 1 1 d . . .
H23 H 0.7246 0.7901 1.1536 0.042 Uiso 1 1 calc R . .
C24 C 0.73134(17) 0.85690(13) 1.06869(14) 0.0278(5) Uani 1 1 d . . .
H24 H 0.7856 0.8793 1.0990 0.033 Uiso 1 1 calc R . .
C25 C 0.85068(14) 0.93931(12) 0.99768(12) 0.0199(5) Uani 1 1 d . . .
C26 C 0.89399(15) 0.88231(13) 0.97767(14) 0.0262(5) Uani 1 1 d . . .
H26 H 0.8623 0.8507 0.9362 0.031 Uiso 1 1 calc R . .
C27 C 0.98355(16) 0.87119(15) 1.01792(15) 0.0337(6) Uani 1 1 d . . .
H27 H 1.0126 0.8313 1.0048 0.040 Uiso 1 1 calc R . .
C28 C 1.03038(16) 0.91813(15) 1.07701(14) 0.0339(6) Uani 1 1 d . . .
H28 H 1.0918 0.9111 1.1041 0.041 Uiso 1 1 calc R . .
C29 C 0.98759(17) 0.97505(16) 1.09625(14) 0.0362(6) Uani 1 1 d . . .
H29 H 1.0199 1.0074 1.1367 0.043 Uiso 1 1 calc R . .
C30 C 0.89776(16) 0.98607(14) 1.05734(14) 0.0294(5) Uani 1 1 d . . .
H30 H 0.8688 1.0254 1.0715 0.035 Uiso 1 1 calc R . .
C31 C 0.69968(15) 1.03275(12) 0.97436(13) 0.0230(5) Uani 1 1 d . . .
C32 C 0.6678(2) 1.03934(16) 1.03316(18) 0.0508(8) Uani 1 1 d . . .
H32 H 0.6639 0.9976 1.0620 0.061 Uiso 1 1 calc R . .
C33 C 0.6413(3) 1.10682(19) 1.0501(2) 0.0748(13) Uani 1 1 d . . .
H33 H 0.6188 1.1110 1.0904 0.090 Uiso 1 1 calc R . .
C34 C 0.6473(2) 1.16778(17) 1.0094(2) 0.0591(9) Uani 1 1 d . . .
H34 H 0.6300 1.2141 1.0221 0.071 Uiso 1 1 calc R . .
C35 C 0.6782(2) 1.16171(15) 0.95101(18) 0.0455(7) Uani 1 1 d . . .
H35 H 0.6818 1.2038 0.9224 0.055 Uiso 1 1 calc R . .
C36 C 0.70432(18) 1.09454(13) 0.93301(16) 0.0337(6) Uani 1 1 d . . .
H36 H 0.7256 1.0907 0.8920 0.040 Uiso 1 1 calc R . .
C37 C 0.92970(14) 0.86194(12) 0.60896(13) 0.0218(5) Uani 1 1 d . . .
C38 C 0.85169(16) 0.82279(13) 0.57658(15) 0.0305(6) Uani 1 1 d . . .
H38 H 0.8176 0.8115 0.6070 0.037 Uiso 1 1 calc R . .
C39 C 0.82346(18) 0.80024(14) 0.50016(16) 0.0384(7) Uani 1 1 d . . .
H39 H 0.7705 0.7730 0.4786 0.046 Uiso 1 1 calc R . .
C40 C 0.8715(2) 0.81704(15) 0.45558(16) 0.0406(7) Uani 1 1 d . . .
H40 H 0.8517 0.8018 0.4031 0.049 Uiso 1 1 calc R . .
C41 C 0.9487(2) 0.85602(17) 0.48707(16) 0.0447(7) Uani 1 1 d . . .
H41 H 0.9821 0.8676 0.4561 0.054 Uiso 1 1 calc R . .
C42 C 0.97789(17) 0.87838(15) 0.56348(15) 0.0346(6) Uani 1 1 d . . .
H42 H 1.0313 0.9051 0.5848 0.041 Uiso 1 1 calc R . .
C43 C 1.03520(14) 0.81345(12) 0.76208(14) 0.0230(5) Uani 1 1 d . . .
C44 C 1.06567(16) 0.75935(14) 0.72631(16) 0.0318(6) Uani 1 1 d . . .
H44 H 1.0489 0.7597 0.6716 0.038 Uiso 1 1 calc R . .
C45 C 1.12050(18) 0.70456(15) 0.76967(19) 0.0408(7) Uani 1 1 d . . .
H45 H 1.1406 0.6673 0.7447 0.049 Uiso 1 1 calc R . .
C46 C 1.14551(18) 0.70429(15) 0.8484(2) 0.0468(8) Uani 1 1 d . . .
H46 H 1.1840 0.6673 0.8780 0.056 Uiso 1 1 calc R . .
C47 C 1.1153(2) 0.75738(17) 0.88496(19) 0.0522(9) Uani 1 1 d . . .
H47 H 1.1327 0.7568 0.9397 0.063 Uiso 1 1 calc R . .
C48 C 1.05948(19) 0.81149(15) 0.84194(15) 0.0380(6) Uani 1 1 d . . .
H48 H 1.0377 0.8475 0.8672 0.046 Uiso 1 1 calc R . .
C49 C 1.04025(14) 0.96375(12) 0.72028(12) 0.0186(4) Uani 1 1 d . . .
C50 C 1.00609(15) 1.03419(12) 0.70952(13) 0.0231(5) Uani 1 1 d . . .
H50 H 0.9451 1.0416 0.6989 0.028 Uiso 1 1 calc R . .
C51 C 1.06014(16) 1.09348(13) 0.71415(15) 0.0285(5) Uani 1 1 d . . .
H51 H 1.0362 1.1414 0.7064 0.034 Uiso 1 1 calc R . .
C52 C 1.14885(16) 1.08309(13) 0.72997(14) 0.0290(5) Uani 1 1 d . . .
H52 H 1.1858 1.1239 0.7324 0.035 Uiso 1 1 calc R . .
C53 C 1.18394(16) 1.01391(14) 0.74220(16) 0.0339(6) Uani 1 1 d . . .
H53 H 1.2452 1.0070 0.7539 0.041 Uiso 1 1 calc R . .
C54 C 1.13015(15) 0.95430(14) 0.73758(15) 0.0293(5) Uani 1 1 d . . .
H54 H 1.1547 0.9066 0.7463 0.035 Uiso 1 1 calc R . .
C55 C 0.8296(2) 0.0270(2) 0.4828(2) 0.0661(10) Uani 1 1 d . . .
H55A H 0.8096 -0.0113 0.4424 0.079 Uiso 1 1 calc R . .
H55B H 0.8942 0.0221 0.5093 0.079 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P2 2.4399(6) . ?
Ag1 P1 2.4500(6) . ?
Ag1 Br1 2.7670(3) . ?
Ag1 Br2 2.8097(3) . ?
Ag1 Ag2 3.3174(3) . ?
Ag2 P3 2.3942(6) . ?
Ag2 Br2 2.5925(3) . ?
Ag2 Br1 2.6364(3) . ?
Cl1 C55 1.743(4) . ?
Cl2 C55 1.759(4) . ?
P1 C1 1.820(2) . ?
P1 C7 1.823(2) . ?
P1 C13 1.830(2) . ?
P2 C19 1.818(2) . ?
P2 C25 1.821(2) . ?
P2 C31 1.822(2) . ?
P3 C37 1.816(2) . ?
P3 C43 1.819(2) . ?
P3 C49 1.819(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.382(3) . ?
C7 C12 1.397(3) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.379(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.383(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 C30 1.388(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.378(4) . ?
C31 C36 1.386(3) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.359(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.383(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 C48 1.389(4) . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 C54 1.392(3) . ?
C50 C51 1.382(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ag1 P1 128.464(19) . . ?
P2 Ag1 Br1 106.548(15) . . ?
P1 Ag1 Br1 105.342(15) . . ?
P2 Ag1 Br2 105.340(15) . . ?
P1 Ag1 Br2 108.382(15) . . ?
Br1 Ag1 Br2 98.968(9) . . ?
P2 Ag1 Ag2 108.613(15) . . ?
P1 Ag1 Ag2 122.916(14) . . ?
Br1 Ag1 Ag2 50.365(6) . . ?
Br2 Ag1 Ag2 49.210(6) . . ?
P3 Ag2 Br2 131.852(17) . . ?
P3 Ag2 Br1 119.516(16) . . ?
Br2 Ag2 Br1 108.344(9) . . ?
P3 Ag2 Ag1 172.659(16) . . ?
Br2 Ag2 Ag1 55.137(6) . . ?
Br1 Ag2 Ag1 53.926(7) . . ?
Ag2 Br1 Ag1 75.709(8) . . ?
Ag2 Br2 Ag1 75.652(8) . . ?
C1 P1 C7 105.94(10) . . ?
C1 P1 C13 103.62(10) . . ?
C7 P1 C13 103.05(10) . . ?
C1 P1 Ag1 115.03(7) . . ?
C7 P1 Ag1 109.83(7) . . ?
C13 P1 Ag1 118.08(7) . . ?
C19 P2 C25 102.84(10) . . ?
C19 P2 C31 104.68(10) . . ?
C25 P2 C31 105.41(11) . . ?
C19 P2 Ag1 109.57(8) . . ?
C25 P2 Ag1 119.11(7) . . ?
C31 P2 Ag1 113.79(8) . . ?
C37 P3 C43 104.37(11) . . ?
C37 P3 C49 104.54(10) . . ?
C43 P3 C49 104.18(10) . . ?
C37 P3 Ag2 110.78(7) . . ?
C43 P3 Ag2 115.49(8) . . ?
C49 P3 Ag2 116.25(7) . . ?
C2 C1 C6 118.9(2) . . ?
C2 C1 P1 117.74(16) . . ?
C6 C1 P1 123.40(17) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C12 118.9(2) . . ?
C8 C7 P1 123.80(18) . . ?
C12 C7 P1 117.35(17) . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 118.3(2) . . ?
C18 C13 P1 123.57(17) . . ?
C14 C13 P1 118.08(16) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.6(2) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C24 C19 C20 118.9(2) . . ?
C24 C19 P2 122.81(18) . . ?
C20 C19 P2 118.32(17) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.0(2) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 119.5(2) . . ?
C26 C25 P2 116.83(17) . . ?
C30 C25 P2 123.62(18) . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.6(2) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C36 118.8(2) . . ?
C32 C31 P2 123.3(2) . . ?
C36 C31 P2 117.88(18) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C37 C38 118.9(2) . . ?
C42 C37 P3 122.88(18) . . ?
C38 C37 P3 118.20(19) . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 120.3(2) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C48 118.9(2) . . ?
C44 C43 P3 123.51(19) . . ?
C48 C43 P3 117.58(18) . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.3(3) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C50 C49 C54 118.8(2) . . ?
C50 C49 P3 118.17(16) . . ?
C54 C49 P3 123.07(17) . . ?
C51 C50 C49 120.5(2) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.1(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.4(2) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
Cl1 C55 Cl2 112.08(18) . . ?
Cl1 C55 H55A 109.2 . . ?
Cl2 C55 H55A 109.2 . . ?
Cl1 C55 H55B 109.2 . . ?
Cl2 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Ag1 Ag2 P3 68.57(13) . . . . ?
P1 Ag1 Ag2 P3 -110.52(13) . . . . ?
Br1 Ag1 Ag2 P3 -27.82(12) . . . . ?
Br2 Ag1 Ag2 P3 163.05(13) . . . . ?
P2 Ag1 Ag2 Br2 -94.479(17) . . . . ?
P1 Ag1 Ag2 Br2 86.423(18) . . . . ?
Br1 Ag1 Ag2 Br2 169.131(11) . . . . ?
P2 Ag1 Ag2 Br1 96.390(16) . . . . ?
P1 Ag1 Ag2 Br1 -82.708(18) . . . . ?
Br2 Ag1 Ag2 Br1 -169.131(11) . . . . ?
P3 Ag2 Br1 Ag1 176.072(18) . . . . ?
Br2 Ag2 Br1 Ag1 -9.381(9) . . . . ?
P2 Ag1 Br1 Ag2 -100.733(16) . . . . ?
P1 Ag1 Br1 Ag2 120.294(15) . . . . ?
Br2 Ag1 Br1 Ag2 8.310(8) . . . . ?
P3 Ag2 Br2 Ag1 -177.13(2) . . . . ?
Br1 Ag2 Br2 Ag1 9.240(9) . . . . ?
P2 Ag1 Br2 Ag2 101.562(16) . . . . ?
P1 Ag1 Br2 Ag2 -118.008(15) . . . . ?
Br1 Ag1 Br2 Ag2 -8.454(8) . . . . ?
P2 Ag1 P1 C1 177.76(8) . . . . ?
Br1 Ag1 P1 C1 -55.72(8) . . . . ?
Br2 Ag1 P1 C1 49.44(8) . . . . ?
Ag2 Ag1 P1 C1 -3.33(8) . . . . ?
P2 Ag1 P1 C7 58.38(8) . . . . ?
Br1 Ag1 P1 C7 -175.10(7) . . . . ?
Br2 Ag1 P1 C7 -69.94(8) . . . . ?
Ag2 Ag1 P1 C7 -122.71(7) . . . . ?
P2 Ag1 P1 C13 -59.30(8) . . . . ?
Br1 Ag1 P1 C13 67.22(8) . . . . ?
Br2 Ag1 P1 C13 172.38(8) . . . . ?
Ag2 Ag1 P1 C13 119.61(8) . . . . ?
P1 Ag1 P2 C19 53.46(8) . . . . ?
Br1 Ag1 P2 C19 -72.59(8) . . . . ?
Br2 Ag1 P2 C19 -177.08(8) . . . . ?
Ag2 Ag1 P2 C19 -125.57(8) . . . . ?
P1 Ag1 P2 C25 171.36(8) . . . . ?
Br1 Ag1 P2 C25 45.31(9) . . . . ?
Br2 Ag1 P2 C25 -59.17(9) . . . . ?
Ag2 Ag1 P2 C25 -7.67(9) . . . . ?
P1 Ag1 P2 C31 -63.33(9) . . . . ?
Br1 Ag1 P2 C31 170.62(8) . . . . ?
Br2 Ag1 P2 C31 66.13(9) . . . . ?
Ag2 Ag1 P2 C31 117.64(9) . . . . ?
Br2 Ag2 P3 C37 -91.51(8) . . . . ?
Br1 Ag2 P3 C37 81.53(8) . . . . ?
Ag1 Ag2 P3 C37 107.21(14) . . . . ?
Br2 Ag2 P3 C43 150.12(8) . . . . ?
Br1 Ag2 P3 C43 -36.83(9) . . . . ?
Ag1 Ag2 P3 C43 -11.15(17) . . . . ?
Br2 Ag2 P3 C49 27.59(9) . . . . ?
Br1 Ag2 P3 C49 -159.36(8) . . . . ?
Ag1 Ag2 P3 C49 -133.68(13) . . . . ?
C7 P1 C1 C2 102.71(18) . . . . ?
C13 P1 C1 C2 -149.18(17) . . . . ?
Ag1 P1 C1 C2 -18.81(19) . . . . ?
C7 P1 C1 C6 -76.6(2) . . . . ?
C13 P1 C1 C6 31.5(2) . . . . ?
Ag1 P1 C1 C6 161.84(16) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
P1 C1 C2 C3 -179.11(19) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
P1 C1 C6 C5 178.00(18) . . . . ?
C1 P1 C7 C8 11.3(2) . . . . ?
C13 P1 C7 C8 -97.2(2) . . . . ?
Ag1 P1 C7 C8 136.12(18) . . . . ?
C1 P1 C7 C12 -168.51(17) . . . . ?
C13 P1 C7 C12 82.96(19) . . . . ?
Ag1 P1 C7 C12 -43.71(19) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
P1 C7 C8 C9 -179.35(18) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 -1.2(4) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
P1 C7 C12 C11 -179.43(19) . . . . ?
C1 P1 C13 C18 -104.5(2) . . . . ?
C7 P1 C13 C18 5.7(2) . . . . ?
Ag1 P1 C13 C18 126.93(19) . . . . ?
C1 P1 C13 C14 76.4(2) . . . . ?
C7 P1 C13 C14 -173.33(19) . . . . ?
Ag1 P1 C13 C14 -52.1(2) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
P1 C13 C14 C15 -179.8(2) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C14 C13 C18 C17 -0.3(4) . . . . ?
P1 C13 C18 C17 -179.3(2) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C25 P2 C19 C24 28.2(2) . . . . ?
C31 P2 C19 C24 -81.8(2) . . . . ?
Ag1 P2 C19 C24 155.81(17) . . . . ?
C25 P2 C19 C20 -150.80(19) . . . . ?
C31 P2 C19 C20 99.2(2) . . . . ?
Ag1 P2 C19 C20 -23.2(2) . . . . ?
C24 C19 C20 C21 1.0(4) . . . . ?
P2 C19 C20 C21 -180.0(2) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
P2 C19 C24 C23 -179.67(18) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C19 P2 C25 C26 79.11(19) . . . . ?
C31 P2 C25 C26 -171.47(18) . . . . ?
Ag1 P2 C25 C26 -42.2(2) . . . . ?
C19 P2 C25 C30 -98.4(2) . . . . ?
C31 P2 C25 C30 11.0(2) . . . . ?
Ag1 P2 C25 C30 140.24(18) . . . . ?
C30 C25 C26 C27 1.2(4) . . . . ?
P2 C25 C26 C27 -176.43(19) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
P2 C25 C30 C29 177.35(19) . . . . ?
C28 C29 C30 C25 -0.6(4) . . . . ?
C19 P2 C31 C32 13.0(3) . . . . ?
C25 P2 C31 C32 -95.1(3) . . . . ?
Ag1 P2 C31 C32 132.6(2) . . . . ?
C19 P2 C31 C36 -164.4(2) . . . . ?
C25 P2 C31 C36 87.5(2) . . . . ?
Ag1 P2 C31 C36 -44.8(2) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
P2 C31 C32 C33 -177.6(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C35 1.1(7) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
P2 C31 C36 C35 178.1(2) . . . . ?
C43 P3 C37 C42 -87.4(2) . . . . ?
C49 P3 C37 C42 21.8(2) . . . . ?
Ag2 P3 C37 C42 147.7(2) . . . . ?
C43 P3 C37 C38 91.7(2) . . . . ?
C49 P3 C37 C38 -159.20(18) . . . . ?
Ag2 P3 C37 C38 -33.3(2) . . . . ?
C42 C37 C38 C39 0.5(4) . . . . ?
P3 C37 C38 C39 -178.52(19) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C38 C37 C42 C41 -0.1(4) . . . . ?
P3 C37 C42 C41 179.0(2) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C37 P3 C43 C44 11.5(2) . . . . ?
C49 P3 C43 C44 -97.9(2) . . . . ?
Ag2 P3 C43 C44 133.35(19) . . . . ?
C37 P3 C43 C48 -168.7(2) . . . . ?
C49 P3 C43 C48 81.9(2) . . . . ?
Ag2 P3 C43 C48 -46.8(2) . . . . ?
C48 C43 C44 C45 -0.8(4) . . . . ?
P3 C43 C44 C45 179.01(19) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 1.2(4) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C46 C47 C48 C43 -1.3(5) . . . . ?
C44 C43 C48 C47 1.8(4) . . . . ?
P3 C43 C48 C47 -178.0(2) . . . . ?
C37 P3 C49 C50 91.38(19) . . . . ?
C43 P3 C49 C50 -159.35(18) . . . . ?
Ag2 P3 C49 C50 -31.1(2) . . . . ?
C37 P3 C49 C54 -88.0(2) . . . . ?
C43 P3 C49 C54 21.3(2) . . . . ?
Ag2 P3 C49 C54 149.53(18) . . . . ?
C54 C49 C50 C51 1.5(3) . . . . ?
P3 C49 C50 C51 -177.93(18) . . . . ?
C49 C50 C51 C52 -0.3(4) . . . . ?
C50 C51 C52 C53 -0.9(4) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 C49 0.2(4) . . . . ?
C50 C49 C54 C53 -1.4(4) . . . . ?
P3 C49 C54 C53 178.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.088
