# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_CDX424
_database_code_depnum_ccdc_archive 'CCDC 2284699'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;ISCR  Rennes
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 24 novembre 2022                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H44 As2 Cl0 Cu2 F6 N P3, 3(C H2 Cl2)'
_chemical_formula_sum            'C54 H50 As2 Cl6 Cu2 F6 N P3'
_chemical_formula_weight         1409.48
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   14.0932(16)
_cell_length_b                   14.5288(15)
_cell_length_c                   14.8566(15)
_cell_angle_alpha                84.136(4)
_cell_angle_beta                 74.702(4)
_cell_angle_gamma                73.177(4)
_cell_volume                     2807.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.9185
_cell_measurement_theta_max      27.4768
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0437935
_diffrn_orient_matrix_UB_21      0.0622470
_diffrn_orient_matrix_UB_31      0.0075189
_diffrn_orient_matrix_UB_12      0.0384873
_diffrn_orient_matrix_UB_22      -0.0465300
_diffrn_orient_matrix_UB_32      -0.0390918
_diffrn_orient_matrix_UB_13      -0.0413079
_diffrn_orient_matrix_UB_23      0.0145267
_diffrn_orient_matrix_UB_33      -0.0543699


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1412
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.449

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        5                                        #
# Total number of frames [*] :      388                                        #
# Total length of scans  [*] :   388.00 (deg.)                                 #
# Rotation speed         [*] :    10.00 sec./deg.                              #
# Total exposition time  [*] :      1 h     4 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  3 Omega   10.0  1.00    34.0    97   97.0    0.1   99.7    0.0  -44.5 150.0 #
#  4 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  5 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7  288.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0270
_diffrn_reflns_av_r_equivalents  0.0267
_diffrn_reflns_number            43687
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             12827
_reflns_number_gt                11181
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0974P)²+30.0423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12827
_refine_ls_number_parameters     705
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2307
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.365
_refine_diff_density_min         -2.887
_refine_diff_density_rms         0.184

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cu1 Cu 0.53456(6) 0.62677(6) 0.46463(5) 0.0278(2) Uani 1 1 d . . . . .
Cu2 Cu 0.38158(6) 0.43452(6) 0.73103(6) 0.0285(2) Uani 1 1 d . . . . .
P1 P 0.44490(7) 0.75905(6) 0.39581(6) 0.0222(2) Uani 0.5 1 d . . P A 1
As2 As 0.48946(7) 0.65747(6) 0.20433(6) 0.02081(19) Uani 0.5 1 d . . P A 1
P3 P 0.22160(7) 0.41862(6) 0.75039(6) 0.0240(2) Uani 0.5 1 d . . P B 1
As4 As 0.29955(7) 0.38480(6) 0.53503(6) 0.02115(19) Uani 0.5 1 d . . P B 1
As1 As 0.44490(7) 0.75905(6) 0.39581(6) 0.0222(2) Uani 0.5 1 d . . P A 2
P2 P 0.48946(7) 0.65747(6) 0.20433(6) 0.02081(19) Uani 0.5 1 d . . P A 2
As3 As 0.22160(7) 0.41862(6) 0.75039(6) 0.0240(2) Uani 0.5 1 d . . P B 2
P4 P 0.29955(7) 0.38480(6) 0.53503(6) 0.02115(19) Uani 0.5 1 d . . P B 2
C1 C 0.3252(5) 0.8290(4) 0.4805(4) 0.0252(12) Uani 1 1 d . . . . .
C2 C 0.3146(5) 0.8069(5) 0.5760(5) 0.0311(14) Uani 1 1 d . . . . .
H2 H 0.367294 0.759742 0.596987 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2276(6) 0.8538(6) 0.6393(5) 0.0388(17) Uani 1 1 d . . . . .
H3 H 0.220607 0.839198 0.704080 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1498(6) 0.9222(6) 0.6092(6) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.089272 0.953701 0.653012 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1614(6) 0.9440(6) 0.5144(7) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.108135 0.990414 0.493439 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2506(6) 0.8984(5) 0.4495(5) 0.0377(17) Uani 1 1 d . . . . .
H6 H 0.259259 0.915173 0.384872 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5122(5) 0.8548(4) 0.3521(4) 0.0240(12) Uani 1 1 d . . . . .
C8 C 0.5561(6) 0.8836(5) 0.4145(5) 0.0361(15) Uani 1 1 d . . . . .
H8 H 0.551041 0.854462 0.475210 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6072(7) 0.9545(6) 0.3884(7) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.636249 0.974277 0.431437 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6156(7) 0.9961(6) 0.3000(6) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.651153 1.044096 0.281857 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5724(6) 0.9679(6) 0.2375(6) 0.0407(17) Uani 1 1 d . . . . .
H11 H 0.578618 0.996523 0.176525 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5202(5) 0.8981(5) 0.2634(5) 0.0305(14) Uani 1 1 d . . . . .
H12 H 0.489718 0.879887 0.220626 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3900(5) 0.7422(4) 0.2975(4) 0.0242(12) Uani 1 1 d . . . . .
H13A H 0.364758 0.805545 0.267791 0.029 Uiso 1 1 calc R U . A 1
H13B H 0.330991 0.715280 0.323450 0.029 Uiso 1 1 calc R U . A 1
C14 C 0.5123(5) 0.7364(5) 0.0968(4) 0.0285(13) Uani 1 1 d . . . . .
C15 C 0.4357(7) 0.8112(6) 0.0733(5) 0.0424(19) Uani 1 1 d . . . . .
H15 H 0.367062 0.821368 0.109112 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4596(8) 0.8719(7) -0.0034(6) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.407113 0.923853 -0.019000 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5588(8) 0.8568(7) -0.0566(6) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.574854 0.898941 -0.107958 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6342(7) 0.7806(6) -0.0348(6) 0.0457(19) Uani 1 1 d . . . . .
H18 H 0.702259 0.768958 -0.072376 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6117(6) 0.7204(5) 0.0419(5) 0.0342(15) Uani 1 1 d . . . . .
H19 H 0.664348 0.668093 0.056749 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4083(5) 0.5890(4) 0.1732(4) 0.0380(13) Uani 0.644(4) 1 d DG U P A 1
C21 C 0.4023(6) 0.5898(6) 0.0812(4) 0.049(2) Uani 0.644(4) 1 d DG U P A 1
H21 H 0.436508 0.627213 0.034870 0.058 Uiso 0.644(4) 1 calc R U P A 1
C22 C 0.3463(8) 0.5358(7) 0.0571(4) 0.055(3) Uani 0.644(4) 1 d DG U P A 1
H22 H 0.342256 0.536301 -0.005781 0.067 Uiso 0.644(4) 1 calc R U P A 1
C23 C 0.2963(7) 0.4810(7) 0.1249(6) 0.048(2) Uani 0.644(4) 1 d DG U P A 1
H23 H 0.258040 0.444102 0.108437 0.058 Uiso 0.644(4) 1 calc R U P A 1
C24 C 0.3023(7) 0.4802(7) 0.2169(5) 0.052(2) Uani 0.644(4) 1 d DG U P A 1
H24 H 0.268073 0.442814 0.263307 0.063 Uiso 0.644(4) 1 calc R U P A 1
C25 C 0.3583(6) 0.5342(6) 0.2411(4) 0.046(2) Uani 0.644(4) 1 d DG U P A 1
H25 H 0.362323 0.533726 0.303960 0.055 Uiso 0.644(4) 1 calc R U P A 1
C20B C 0.4083(5) 0.5890(4) 0.1732(4) 0.0380(13) Uani 0.356(4) 1 d D U P A 2
C21B C 0.3035(12) 0.6228(13) 0.1760(15) 0.039(3) Uani 0.356(4) 1 d D U P A 2
H21B H 0.268389 0.687900 0.190914 0.047 Uiso 0.356(4) 1 calc R U P A 2
C22B C 0.2500(15) 0.5632(14) 0.1573(17) 0.047(3) Uani 0.356(4) 1 d D U P A 2
H22B H 0.182171 0.590502 0.150822 0.056 Uiso 0.356(4) 1 calc R U P A 2
C23B C 0.2935(16) 0.4647(15) 0.148(2) 0.048(2) Uani 0.356(4) 1 d D U P A 2
H23B H 0.253736 0.423908 0.141930 0.058 Uiso 0.356(4) 1 calc R U P A 2
C24B C 0.3947(15) 0.4277(13) 0.1474(16) 0.043(3) Uani 0.356(4) 1 d D U P A 2
H24B H 0.428332 0.362165 0.133108 0.051 Uiso 0.356(4) 1 calc R U P A 2
C25B C 0.4478(14) 0.4868(10) 0.1680(14) 0.034(3) Uani 0.356(4) 1 d D U P A 2
H25B H 0.513512 0.457809 0.179145 0.041 Uiso 0.356(4) 1 calc R U P A 2
C31 C 0.1161(5) 0.5301(5) 0.7470(4) 0.0275(13) Uani 1 1 d . . . . .
C32 C 0.0215(6) 0.5276(6) 0.7384(6) 0.0441(19) Uani 1 1 d . . . . .
H32 H 0.008193 0.467231 0.737728 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0538(7) 0.6112(8) 0.7307(7) 0.057(2) Uani 1 1 d . . . . .
H33 H -0.117544 0.608172 0.722716 0.069 Uiso 1 1 calc R U . . .
C34 C -0.0364(7) 0.6990(6) 0.7345(6) 0.051(2) Uani 1 1 d . . . . .
H34 H -0.088410 0.756643 0.729697 0.061 Uiso 1 1 calc R U . . .
C35 C 0.0565(7) 0.7035(6) 0.7452(6) 0.050(2) Uani 1 1 d . . . . .
H35 H 0.068372 0.764103 0.748436 0.060 Uiso 1 1 calc R U . . .
C36 C 0.1325(6) 0.6190(5) 0.7514(5) 0.0384(17) Uani 1 1 d . . . . .
H36 H 0.196522 0.622106 0.758601 0.046 Uiso 1 1 calc R U . . .
C37 C 0.1649(5) 0.3480(5) 0.8538(5) 0.0287(13) Uani 1 1 d . . . . .
C38 C 0.2094(6) 0.2500(5) 0.8621(5) 0.0357(15) Uani 1 1 d . . . . .
H38 H 0.264186 0.218023 0.813407 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1735(7) 0.1984(6) 0.9423(6) 0.0428(18) Uani 1 1 d . . . . .
H39 H 0.205223 0.131605 0.948601 0.051 Uiso 1 1 calc R U . . .
C40 C 0.0951(7) 0.2424(6) 1.0100(6) 0.0454(19) Uani 1 1 d . . . . .
H40 H 0.070183 0.206126 1.063303 0.054 Uiso 1 1 calc R U . . .
C41 C 0.0508(9) 0.3377(7) 1.0039(6) 0.067(3) Uani 1 1 d . . . . .
H41 H -0.003798 0.368533 1.053387 0.080 Uiso 1 1 calc R U . . .
C42 C 0.0852(8) 0.3910(6) 0.9245(6) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.052778 0.457845 0.919811 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2189(5) 0.3484(4) 0.6499(4) 0.0254(12) Uani 1 1 d . . . . .
H43A H 0.245547 0.278672 0.662389 0.031 Uiso 1 1 calc R U . B 1
H43B H 0.147489 0.360830 0.645281 0.031 Uiso 1 1 calc R U . B 1
C44 C 0.2144(5) 0.5000(5) 0.4991(5) 0.0291(13) Uani 1 1 d . . . . .
C45 C 0.1380(9) 0.5019(7) 0.4556(9) 0.067(3) Uani 1 1 d . . . . .
H45 H 0.127335 0.443596 0.442533 0.080 Uiso 1 1 calc R U . . .
C46 C 0.0773(10) 0.5899(8) 0.4314(11) 0.088(5) Uani 1 1 d . . . . .
H46 H 0.026015 0.591072 0.400330 0.105 Uiso 1 1 calc R U . . .
C47 C 0.0899(7) 0.6745(7) 0.4513(8) 0.055(2) Uani 1 1 d . . . . .
H47 H 0.046553 0.734096 0.435889 0.065 Uiso 1 1 calc R U . . .
C48 C 0.1653(6) 0.6726(5) 0.4936(6) 0.0366(15) Uani 1 1 d . . . . .
H48 H 0.174856 0.731264 0.507370 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2282(5) 0.5857(5) 0.5168(5) 0.0323(14) Uani 1 1 d . . . . .
H49 H 0.281315 0.585371 0.545192 0.039 Uiso 1 1 calc R U . . .
C50 C 0.2972(5) 0.2942(5) 0.4525(5) 0.0273(13) Uani 1 1 d . . . . .
C51 C 0.3733(6) 0.2789(6) 0.3707(5) 0.0368(16) Uani 1 1 d . . . . .
H51 H 0.421725 0.315416 0.356895 0.044 Uiso 1 1 calc R U . . .
C52 C 0.3801(8) 0.2118(7) 0.3090(6) 0.051(2) Uani 1 1 d . . . . .
H52 H 0.433397 0.201703 0.253289 0.062 Uiso 1 1 calc R U . . .
C53 C 0.3095(8) 0.1587(6) 0.3277(6) 0.049(2) Uani 1 1 d . . . . .
H53 H 0.313435 0.112621 0.284967 0.059 Uiso 1 1 calc R U . . .
C54 C 0.2342(7) 0.1736(6) 0.4084(6) 0.0455(19) Uani 1 1 d . . . . .
H54 H 0.185518 0.137348 0.421416 0.055 Uiso 1 1 calc R U . . .
C55 C 0.2271(7) 0.2403(6) 0.4717(6) 0.0415(17) Uani 1 1 d . . . . .
H55 H 0.174584 0.249164 0.527964 0.050 Uiso 1 1 calc R U . . .
C61 C 0.4679(5) 0.5686(4) 0.5785(4) 0.0255(11) Uani 0.5 1 d . . P A 1
N62 N 0.4327(5) 0.5228(4) 0.6392(4) 0.0287(12) Uani 0.5 1 d . . P A 1
N61 N 0.4679(5) 0.5686(4) 0.5785(4) 0.0255(11) Uani 0.5 1 d . . P A 2
C62 C 0.4327(5) 0.5228(4) 0.6392(4) 0.0287(12) Uani 0.5 1 d . . P A 2
P11 P 0.17502(16) 1.00702(14) 0.19614(16) 0.0386(4) Uani 1 1 d . . . . .
F1 F 0.1658(6) 0.9023(4) 0.2253(7) 0.102(3) Uani 1 1 d . . . . .
F2 F 0.1303(5) 1.0411(5) 0.3002(4) 0.0728(18) Uani 1 1 d . . . . .
F3 F 0.0626(4) 1.0410(4) 0.1776(5) 0.0638(15) Uani 1 1 d . . . . .
F4 F 0.2878(4) 0.9742(3) 0.2145(4) 0.0445(11) Uani 1 1 d . . . . .
F5 F 0.2205(5) 0.9753(6) 0.0914(5) 0.092(3) Uani 1 1 d . . . . .
F6 F 0.1889(4) 1.1110(4) 0.1649(4) 0.0599(14) Uani 1 1 d . . . . .
C81 C 0.591(2) 0.3758(19) 0.110(2) 0.1077(10) Uani 0.452(5) 1 d D . P C 1
H81A H 0.599333 0.348625 0.048649 0.129 Uiso 0.452(5) 1 calc R U P C 1
H81B H 0.521625 0.420787 0.126949 0.129 Uiso 0.452(5) 1 calc R U P C 1
Cl1 Cl 0.6811(4) 0.4381(3) 0.0990(3) 0.1077(10) Uani 0.452(5) 1 d D . P C 1
Cl2 Cl 0.6026(9) 0.2823(7) 0.1943(7) 0.1077(10) Uani 0.452(5) 1 d D . P C 1
C81B C 0.613(2) 0.3604(13) 0.086(2) 0.1077(10) Uani 0.548(5) 1 d D . P C 2
H81C H 0.622269 0.349996 0.018717 0.129 Uiso 0.548(5) 1 calc R U P C 2
H81D H 0.539239 0.386572 0.114497 0.129 Uiso 0.548(5) 1 calc R U P C 2
Cl1B Cl 0.6811(4) 0.4381(3) 0.0990(3) 0.1077(10) Uani 0.548(5) 1 d D . P C 2
Cl2B Cl 0.6649(7) 0.2509(6) 0.1436(6) 0.1077(10) Uani 0.548(5) 1 d D . P C 2
C82 C 0.8732(9) 0.1330(10) 0.0781(10) 0.0290(19) Uani 0.452(5) 1 d D . P C 1
H82A H 0.934345 0.116100 0.025137 0.035 Uiso 0.452(5) 1 calc R U P C 1
H82B H 0.886935 0.169337 0.123810 0.035 Uiso 0.452(5) 1 calc R U P C 1
Cl3 Cl 0.8388(5) 0.0361(6) 0.1272(4) 0.166(3) Uani 0.452(5) 1 d D . P C 1
Cl4 Cl 0.7610(8) 0.1995(9) 0.0389(12) 0.173(4) Uani 0.452(5) 1 d D . P C 1
C82B C 0.9035(8) 0.0884(10) 0.0330(8) 0.0290(19) Uani 0.548(5) 1 d . . P C 2
H82C H 0.974099 0.078547 0.039118 0.035 Uiso 0.548(5) 1 calc R U P C 2
H82D H 0.908094 0.055305 -0.023618 0.035 Uiso 0.548(5) 1 calc R U P C 2
Cl3B Cl 0.8388(5) 0.0361(6) 0.1272(4) 0.166(3) Uani 0.548(5) 1 d . . P C 2
Cl4B Cl 0.8521(7) 0.2047(8) 0.0185(11) 0.173(4) Uani 0.548(5) 1 d . . P C 2
C83 C 0.0105(12) 0.8098(11) 0.1855(11) 0.066(4) Uani 0.644(4) 1 d D U P A 1
H83A H -0.025245 0.808417 0.136737 0.079 Uiso 0.644(4) 1 calc R U P A 1
H83B H 0.044086 0.862480 0.168628 0.079 Uiso 0.644(4) 1 calc R U P A 1
Cl5 Cl 0.1028(4) 0.7018(4) 0.1875(5) 0.0921(14) Uani 0.644(4) 1 d D . P A 1
Cl6 Cl -0.0815(4) 0.8344(3) 0.2954(3) 0.0687(9) Uani 0.644(4) 1 d D . P A 1
C83B C -0.0324(16) 0.8465(17) 0.2015(18) 0.066(4) Uani 0.356(4) 1 d D U P A 2
H83C H -0.036072 0.837910 0.137419 0.079 Uiso 0.356(4) 1 calc R U P A 2
H83D H 0.009560 0.891510 0.198147 0.079 Uiso 0.356(4) 1 calc R U P A 2
Cl5B Cl 0.0234(8) 0.7372(7) 0.2488(9) 0.0921(14) Uani 0.356(4) 1 d D . P A 2
Cl6B Cl -0.1575(6) 0.8948(6) 0.2722(6) 0.0687(9) Uani 0.356(4) 1 d D . P A 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N61 1.946(6) . ?
Cu1 C61 1.946(6) . ?
Cu1 P1 2.2827(12) . ?
Cu1 As1 2.2827(12) . ?
Cu1 As4 2.2962(12) 2_666 ?
Cu1 Cu2 2.9575(12) 2_666 ?
Cu2 C62 1.919(6) . ?
Cu2 N62 1.919(6) . ?
Cu2 P3 2.2726(13) . ?
Cu2 As3 2.2726(13) . ?
Cu2 As2 2.2944(12) 2_666 ?
P1 C7 1.873(6) . ?
P1 C13 1.889(6) . ?
P1 C1 1.900(6) . ?
As2 C14 1.881(7) . ?
As2 C20 1.882(5) . ?
As2 C13 1.929(6) . ?
P3 C31 1.862(7) . ?
P3 C37 1.886(7) . ?
P3 C43 1.906(6) . ?
As4 C44 1.876(7) . ?
As4 C50 1.900(6) . ?
As4 C43 1.904(6) . ?
As1 C7 1.873(6) . ?
As1 C13 1.889(6) . ?
As1 C1 1.900(6) . ?
P2 C14 1.881(7) . ?
P2 C20B 1.882(5) . ?
P2 C13 1.929(6) . ?
As3 C31 1.862(7) . ?
As3 C37 1.886(7) . ?
As3 C43 1.906(6) . ?
P4 C44 1.876(7) . ?
P4 C50 1.900(6) . ?
P4 C43 1.904(6) . ?
C1 C6 1.372(10) . ?
C1 C2 1.400(9) . ?
C2 C3 1.375(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(9) . ?
C7 C8 1.397(9) . ?
C8 C9 1.389(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.383(10) . ?
C14 C19 1.389(10) . ?
C15 C16 1.397(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C20B C21B 1.406(15) . ?
C20B C25B 1.430(14) . ?
C21B C22B 1.389(16) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.390(17) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.369(17) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.393(15) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C31 C32 1.383(10) . ?
C31 C36 1.387(10) . ?
C32 C33 1.381(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.364(10) . ?
C37 C38 1.386(10) . ?
C38 C39 1.399(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.333(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.349(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.375(10) . ?
C44 C45 1.386(10) . ?
C45 C46 1.390(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.363(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.380(10) . ?
C50 C55 1.388(10) . ?
C51 C52 1.372(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.363(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C61 N62 1.155(8) . ?
N61 C62 1.155(8) . ?
P11 F1 1.571(6) . ?
P11 F5 1.578(7) . ?
P11 F2 1.579(7) . ?
P11 F6 1.586(6) . ?
P11 F3 1.606(5) . ?
P11 F4 1.610(5) . ?
C81 Cl1 1.729(13) . ?
C81 Cl2 1.757(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81B Cl1B 1.733(16) . ?
C81B Cl2B 1.785(16) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82 Cl3 1.658(13) . ?
C82 Cl4 1.805(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82B Cl4B 1.651(17) . ?
C82B Cl3B 1.696(14) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83 Cl5 1.728(14) . ?
C83 Cl6 1.791(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83B Cl5B 1.725(17) . ?
C83B Cl6B 1.778(17) . ?
C83B H83C 0.9900 . ?
C83B H83D 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
C61 Cu1 P1 120.75(18) . . ?
N61 Cu1 As1 120.75(18) . . ?
N61 Cu1 As4 110.41(17) . 2_666 ?
C61 Cu1 As4 110.41(17) . 2_666 ?
P1 Cu1 As4 118.91(5) . 2_666 ?
As1 Cu1 As4 118.91(5) . 2_666 ?
C61 Cu1 Cu2 133.73(18) . 2_666 ?
P1 Cu1 Cu2 82.14(4) . 2_666 ?
As4 Cu1 Cu2 85.81(4) 2_666 2_666 ?
N62 Cu2 P3 121.24(19) . . ?
C62 Cu2 As3 121.24(19) . . ?
N62 Cu2 As2 109.61(19) . 2_666 ?
P3 Cu2 As2 128.66(5) . 2_666 ?
N62 Cu2 Cu1 61.66(19) . 2_666 ?
P3 Cu2 Cu1 97.97(4) . 2_666 ?
As2 Cu2 Cu1 99.87(4) 2_666 2_666 ?
C7 P1 C13 105.2(3) . . ?
C7 P1 C1 101.2(3) . . ?
C13 P1 C1 100.9(3) . . ?
C7 P1 Cu1 115.56(19) . . ?
C13 P1 Cu1 119.03(19) . . ?
C1 P1 Cu1 112.6(2) . . ?
C14 As2 C20 101.3(3) . . ?
C14 As2 C13 104.9(3) . . ?
C20 As2 C13 101.3(3) . . ?
C14 As2 Cu2 123.1(2) . 2_666 ?
C20 As2 Cu2 114.9(2) . 2_666 ?
C13 As2 Cu2 108.89(18) . 2_666 ?
C31 P3 C37 103.4(3) . . ?
C31 P3 C43 102.3(3) . . ?
C37 P3 C43 100.8(3) . . ?
C31 P3 Cu2 117.8(2) . . ?
C37 P3 Cu2 120.3(2) . . ?
C43 P3 Cu2 109.6(2) . . ?
C44 As4 C50 103.2(3) . . ?
C44 As4 C43 103.9(3) . . ?
C50 As4 C43 101.7(3) . . ?
C44 As4 Cu1 121.0(2) . 2_666 ?
C50 As4 Cu1 109.9(2) . 2_666 ?
C43 As4 Cu1 114.9(2) . 2_666 ?
C7 As1 C13 105.2(3) . . ?
C7 As1 C1 101.2(3) . . ?
C13 As1 C1 100.9(3) . . ?
C7 As1 Cu1 115.56(19) . . ?
C13 As1 Cu1 119.03(19) . . ?
C1 As1 Cu1 112.6(2) . . ?
C14 P2 C20B 101.3(3) . . ?
C14 P2 C13 104.9(3) . . ?
C20B P2 C13 101.3(3) . . ?
C14 P2 Cu2 123.1(2) . 2_666 ?
C13 P2 Cu2 108.89(18) . 2_666 ?
C31 As3 C37 103.4(3) . . ?
C31 As3 C43 102.3(3) . . ?
C37 As3 C43 100.8(3) . . ?
C31 As3 Cu2 117.8(2) . . ?
C37 As3 Cu2 120.3(2) . . ?
C43 As3 Cu2 109.6(2) . . ?
C44 P4 C50 103.2(3) . . ?
C44 P4 C43 103.9(3) . . ?
C50 P4 C43 101.7(3) . . ?
C44 P4 Cu1 121.0(2) . 2_666 ?
C50 P4 Cu1 109.9(2) . 2_666 ?
C43 P4 Cu1 114.9(2) . 2_666 ?
C6 C1 C2 120.7(6) . . ?
C6 C1 P1 121.3(5) . . ?
C2 C1 P1 118.0(5) . . ?
C6 C1 As1 121.3(5) . . ?
C2 C1 As1 118.0(5) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.8(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.9(7) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C12 C7 C8 119.1(6) . . ?
C12 C7 P1 124.5(5) . . ?
C8 C7 P1 116.3(5) . . ?
C12 C7 As1 124.5(5) . . ?
C8 C7 As1 116.3(5) . . ?
C9 C8 C7 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.1(7) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
As1 C13 P2 112.2(3) . . ?
P1 C13 As2 112.2(3) . . ?
P1 C13 H13A 109.2 . . ?
As2 C13 H13A 109.2 . . ?
P1 C13 H13B 109.2 . . ?
As2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 119.5(7) . . ?
C15 C14 P2 122.8(6) . . ?
C19 C14 P2 117.7(5) . . ?
C15 C14 As2 122.8(6) . . ?
C19 C14 As2 117.7(5) . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 As2 119.7(4) . . ?
C25 C20 As2 120.2(4) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C21B C20B C25B 113.9(10) . . ?
C21B C20B P2 126.8(8) . . ?
C25B C20B P2 117.4(7) . . ?
C22B C21B C20B 121.5(15) . . ?
C22B C21B H21B 119.2 . . ?
C20B C21B H21B 119.2 . . ?
C21B C22B C23B 121.6(17) . . ?
C21B C22B H22B 119.2 . . ?
C23B C22B H22B 119.2 . . ?
C24B C23B C22B 118.7(17) . . ?
C24B C23B H23B 120.6 . . ?
C22B C23B H23B 120.6 . . ?
C23B C24B C25B 119.4(16) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C24B C25B C20B 123.1(14) . . ?
C24B C25B H25B 118.4 . . ?
C20B C25B H25B 118.4 . . ?
C32 C31 C36 118.4(7) . . ?
C32 C31 As3 122.1(5) . . ?
C36 C31 As3 119.5(6) . . ?
C32 C31 P3 122.1(5) . . ?
C36 C31 P3 119.5(6) . . ?
C33 C32 C31 121.2(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.9(9) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.1(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.8(8) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C37 C38 118.3(7) . . ?
C42 C37 P3 122.2(5) . . ?
C38 C37 P3 119.4(5) . . ?
C42 C37 As3 122.2(5) . . ?
C38 C37 As3 119.4(5) . . ?
C37 C38 C39 119.9(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.9(7) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 119.9(9) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.6(8) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
As4 C43 P3 110.9(3) . . ?
P4 C43 As3 110.9(3) . . ?
As4 C43 H43A 109.5 . . ?
P3 C43 H43A 109.5 . . ?
As4 C43 H43B 109.5 . . ?
P3 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C49 C44 C45 118.8(7) . . ?
C49 C44 As4 118.7(5) . . ?
C45 C44 As4 122.5(6) . . ?
C49 C44 P4 118.7(5) . . ?
C45 C44 P4 122.5(6) . . ?
C44 C45 C46 119.5(8) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 121.2(9) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 119.3(8) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.5(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.7(7) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C55 118.8(7) . . ?
C51 C50 P4 117.2(5) . . ?
C55 C50 P4 124.0(5) . . ?
C51 C50 As4 117.2(5) . . ?
C55 C50 As4 124.0(5) . . ?
C52 C51 C50 121.1(7) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 120.1(8) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 119.1(7) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 121.4(8) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C50 119.5(8) . . ?
C54 C55 H55 120.2 . . ?
C50 C55 H55 120.2 . . ?
N62 C61 Cu1 170.6(6) . . ?
C61 N62 Cu2 173.6(6) . . ?
C62 N61 Cu1 170.6(6) . . ?
N61 C62 Cu2 173.6(6) . . ?
F1 P11 F5 89.4(5) . . ?
F1 P11 F2 92.0(5) . . ?
F5 P11 F2 178.6(5) . . ?
F1 P11 F6 177.8(4) . . ?
F5 P11 F6 89.3(4) . . ?
F2 P11 F6 89.3(4) . . ?
F1 P11 F3 92.1(3) . . ?
F5 P11 F3 89.4(3) . . ?
F2 P11 F3 90.8(4) . . ?
F6 P11 F3 89.7(3) . . ?
F1 P11 F4 88.6(3) . . ?
F5 P11 F4 90.7(3) . . ?
F2 P11 F4 89.1(3) . . ?
F6 P11 F4 89.6(3) . . ?
F3 P11 F4 179.3(3) . . ?
Cl1 C81 Cl2 111.7(10) . . ?
Cl1 C81 H81A 109.3 . . ?
Cl2 C81 H81A 109.3 . . ?
Cl1 C81 H81B 109.3 . . ?
Cl2 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
Cl1B C81B Cl2B 105.1(10) . . ?
Cl1B C81B H81C 110.7 . . ?
Cl2B C81B H81C 110.7 . . ?
Cl1B C81B H81D 110.7 . . ?
Cl2B C81B H81D 110.7 . . ?
H81C C81B H81D 108.8 . . ?
Cl3 C82 Cl4 101.3(8) . . ?
Cl3 C82 H82A 111.5 . . ?
Cl4 C82 H82A 111.5 . . ?
Cl3 C82 H82B 111.5 . . ?
Cl4 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?
Cl4B C82B Cl3B 114.7(8) . . ?
Cl4B C82B H82C 108.6 . . ?
Cl3B C82B H82C 108.6 . . ?
Cl4B C82B H82D 108.6 . . ?
Cl3B C82B H82D 108.6 . . ?
H82C C82B H82D 107.6 . . ?
Cl5 C83 Cl6 112.5(8) . . ?
Cl5 C83 H83A 109.1 . . ?
Cl6 C83 H83A 109.1 . . ?
Cl5 C83 H83B 109.1 . . ?
Cl6 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
Cl5B C83B Cl6B 109.5(11) . . ?
Cl5B C83B H83C 109.8 . . ?
Cl6B C83B H83C 109.8 . . ?
Cl5B C83B H83D 109.8 . . ?
Cl6B C83B H83D 109.8 . . ?
H83C C83B H83D 108.2 . . ?

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 1.3(10) . . . . ?
P1 C1 C2 C3 -177.9(5) . . . . ?
As1 C1 C2 C3 -177.9(5) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C2 C3 C4 C5 -1.0(12) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C2 C1 C6 C5 -2.7(11) . . . . ?
P1 C1 C6 C5 176.5(6) . . . . ?
As1 C1 C6 C5 176.5(6) . . . . ?
C4 C5 C6 C1 2.3(13) . . . . ?
C13 P1 C7 C12 -2.2(6) . . . . ?
C1 P1 C7 C12 -106.9(6) . . . . ?
Cu1 P1 C7 C12 131.2(5) . . . . ?
C13 P1 C7 C8 177.3(5) . . . . ?
C1 P1 C7 C8 72.6(6) . . . . ?
Cu1 P1 C7 C8 -49.2(6) . . . . ?
C13 As1 C7 C12 -2.2(6) . . . . ?
C1 As1 C7 C12 -106.9(6) . . . . ?
Cu1 As1 C7 C12 131.2(5) . . . . ?
C13 As1 C7 C8 177.3(5) . . . . ?
C1 As1 C7 C8 72.6(6) . . . . ?
Cu1 As1 C7 C8 -49.2(6) . . . . ?
C12 C7 C8 C9 -0.1(11) . . . . ?
P1 C7 C8 C9 -179.7(7) . . . . ?
As1 C7 C8 C9 -179.7(7) . . . . ?
C7 C8 C9 C10 -0.7(14) . . . . ?
C8 C9 C10 C11 0.6(14) . . . . ?
C9 C10 C11 C12 0.2(14) . . . . ?
C10 C11 C12 C7 -1.0(12) . . . . ?
C8 C7 C12 C11 1.0(10) . . . . ?
P1 C7 C12 C11 -179.5(6) . . . . ?
As1 C7 C12 C11 -179.5(6) . . . . ?
C7 As1 C13 P2 82.9(3) . . . . ?
C1 As1 C13 P2 -172.3(3) . . . . ?
Cu1 As1 C13 P2 -48.6(4) . . . . ?
C7 P1 C13 As2 82.9(3) . . . . ?
C1 P1 C13 As2 -172.3(3) . . . . ?
Cu1 P1 C13 As2 -48.6(4) . . . . ?
C20B P2 C14 C15 69.2(7) . . . . ?
C13 P2 C14 C15 -35.8(7) . . . . ?
Cu2 P2 C14 C15 -160.8(6) 2_666 . . . ?
C20B P2 C14 C19 -113.7(6) . . . . ?
C13 P2 C14 C19 141.3(5) . . . . ?
Cu2 P2 C14 C19 16.3(6) 2_666 . . . ?
C20 As2 C14 C15 69.2(7) . . . . ?
C13 As2 C14 C15 -35.8(7) . . . . ?
Cu2 As2 C14 C15 -160.8(6) 2_666 . . . ?
C20 As2 C14 C19 -113.7(6) . . . . ?
C13 As2 C14 C19 141.3(5) . . . . ?
Cu2 As2 C14 C19 16.3(6) 2_666 . . . ?
C19 C14 C15 C16 -2.2(12) . . . . ?
P2 C14 C15 C16 174.8(7) . . . . ?
As2 C14 C15 C16 174.8(7) . . . . ?
C14 C15 C16 C17 0.9(15) . . . . ?
C15 C16 C17 C18 1.1(16) . . . . ?
C16 C17 C18 C19 -1.8(15) . . . . ?
C17 C18 C19 C14 0.5(13) . . . . ?
C15 C14 C19 C18 1.6(11) . . . . ?
P2 C14 C19 C18 -175.6(6) . . . . ?
As2 C14 C19 C18 -175.6(6) . . . . ?
C14 As2 C20 C21 14.7(5) . . . . ?
C13 As2 C20 C21 122.6(5) . . . . ?
Cu2 As2 C20 C21 -120.2(4) 2_666 . . . ?
C14 As2 C20 C25 -168.3(5) . . . . ?
C13 As2 C20 C25 -60.4(5) . . . . ?
Cu2 As2 C20 C25 56.8(5) 2_666 . . . ?
C25 C20 C21 C22 0.0 . . . . ?
As2 C20 C21 C22 177.0(5) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
As2 C20 C25 C24 -177.0(5) . . . . ?
C14 P2 C20B C21B -77.8(13) . . . . ?
C13 P2 C20B C21B 30.1(13) . . . . ?
Cu2 P2 C20B C21B 147.2(12) 2_666 . . . ?
C14 P2 C20B C25B 118.6(10) . . . . ?
C13 P2 C20B C25B -133.6(10) . . . . ?
Cu2 P2 C20B C25B -16.4(10) 2_666 . . . ?
C25B C20B C21B C22B -11(3) . . . . ?
P2 C20B C21B C22B -175.6(16) . . . . ?
C20B C21B C22B C23B 9(4) . . . . ?
C21B C22B C23B C24B -7(4) . . . . ?
C22B C23B C24B C25B 8(4) . . . . ?
C23B C24B C25B C20B -12(3) . . . . ?
C21B C20B C25B C24B 13(2) . . . . ?
P2 C20B C25B C24B 178.8(16) . . . . ?
C37 As3 C31 C32 -58.4(7) . . . . ?
C43 As3 C31 C32 46.0(7) . . . . ?
Cu2 As3 C31 C32 166.1(6) . . . . ?
C37 As3 C31 C36 122.9(6) . . . . ?
C43 As3 C31 C36 -132.6(6) . . . . ?
Cu2 As3 C31 C36 -12.5(6) . . . . ?
C37 P3 C31 C32 -58.4(7) . . . . ?
C43 P3 C31 C32 46.0(7) . . . . ?
Cu2 P3 C31 C32 166.1(6) . . . . ?
C37 P3 C31 C36 122.9(6) . . . . ?
C43 P3 C31 C36 -132.6(6) . . . . ?
Cu2 P3 C31 C36 -12.5(6) . . . . ?
C36 C31 C32 C33 2.4(12) . . . . ?
As3 C31 C32 C33 -176.3(7) . . . . ?
P3 C31 C32 C33 -176.3(7) . . . . ?
C31 C32 C33 C34 -2.0(15) . . . . ?
C32 C33 C34 C35 0.5(15) . . . . ?
C33 C34 C35 C36 0.6(13) . . . . ?
C32 C31 C36 C35 -1.3(11) . . . . ?
As3 C31 C36 C35 177.4(6) . . . . ?
P3 C31 C36 C35 177.4(6) . . . . ?
C34 C35 C36 C31 -0.2(12) . . . . ?
C31 P3 C37 C42 -23.2(8) . . . . ?
C43 P3 C37 C42 -128.8(8) . . . . ?
Cu2 P3 C37 C42 110.8(7) . . . . ?
C31 P3 C37 C38 161.4(6) . . . . ?
C43 P3 C37 C38 55.8(6) . . . . ?
Cu2 P3 C37 C38 -64.6(6) . . . . ?
C31 As3 C37 C42 -23.2(8) . . . . ?
C43 As3 C37 C42 -128.8(8) . . . . ?
Cu2 As3 C37 C42 110.8(7) . . . . ?
C31 As3 C37 C38 161.4(6) . . . . ?
C43 As3 C37 C38 55.8(6) . . . . ?
Cu2 As3 C37 C38 -64.6(6) . . . . ?
C42 C37 C38 C39 -1.1(12) . . . . ?
P3 C37 C38 C39 174.5(6) . . . . ?
As3 C37 C38 C39 174.5(6) . . . . ?
C37 C38 C39 C40 1.5(12) . . . . ?
C38 C39 C40 C41 -1.9(14) . . . . ?
C39 C40 C41 C42 1.8(18) . . . . ?
C38 C37 C42 C41 1.1(15) . . . . ?
P3 C37 C42 C41 -174.5(9) . . . . ?
As3 C37 C42 C41 -174.5(9) . . . . ?
C40 C41 C42 C37 -1.4(18) . . . . ?
C50 As4 C44 C49 -155.0(6) . . . . ?
C43 As4 C44 C49 99.2(6) . . . . ?
Cu1 As4 C44 C49 -31.7(7) 2_666 . . . ?
C50 As4 C44 C45 25.1(9) . . . . ?
C43 As4 C44 C45 -80.7(9) . . . . ?
Cu1 As4 C44 C45 148.4(8) 2_666 . . . ?
C50 P4 C44 C49 -155.0(6) . . . . ?
C43 P4 C44 C49 99.2(6) . . . . ?
Cu1 P4 C44 C49 -31.7(7) 2_666 . . . ?
C50 P4 C44 C45 25.1(9) . . . . ?
C43 P4 C44 C45 -80.7(9) . . . . ?
Cu1 P4 C44 C45 148.4(8) 2_666 . . . ?
C49 C44 C45 C46 -0.2(17) . . . . ?
As4 C44 C45 C46 179.6(11) . . . . ?
P4 C44 C45 C46 179.6(11) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 C49 -0.4(16) . . . . ?
C45 C44 C49 C48 1.5(12) . . . . ?
As4 C44 C49 C48 -178.3(6) . . . . ?
P4 C44 C49 C48 -178.3(6) . . . . ?
C47 C48 C49 C44 -1.2(13) . . . . ?
C55 C50 C51 C52 0.0(12) . . . . ?
P4 C50 C51 C52 177.1(7) . . . . ?
As4 C50 C51 C52 177.1(7) . . . . ?
C50 C51 C52 C53 0.6(14) . . . . ?
C51 C52 C53 C54 -0.6(15) . . . . ?
C52 C53 C54 C55 -0.1(15) . . . . ?
C53 C54 C55 C50 0.8(14) . . . . ?
C51 C50 C55 C54 -0.7(12) . . . . ?
P4 C50 C55 C54 -177.6(6) . . . . ?
As4 C50 C55 C54 -177.6(6) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


