# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Cudmppdppp_squeezed
_database_code_depnum_ccdc_archive 'CCDC 976958'
_audit_update_record             
;
2013-12-13 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H46 Cu N2 P2, P F6, C H2 Cl2, C4 H10 O'
_chemical_formula_sum            'C58 H58 Cl2 Cu F6 N2 O P3'
_chemical_formula_weight         1140.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   15.0944(5)
_cell_length_b                   14.0094(5)
_cell_length_c                   27.2965(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5040(10)
_cell_angle_gamma                90.00
_cell_volume                     5761.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7587
_cell_measurement_theta_min      3.0043
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
The SQUEEZ software showed there are 1235 A^3 void and suggested 192 electrons 
in the void.  Using a new data set of the structure factors calculated by 
the software and an additional least-squares calculation gave the final results. 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       dtintegrate.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53036
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13003
_reflns_number_gt                11549
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13003
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.3021
_refine_ls_wR_factor_gt          0.2906
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.00076(3) 0.12469(3) 0.780656(15) 0.01817(18) Uani 1 1 d . . .
Cl1 Cl 0.06875(10) 0.36912(10) 0.63921(6) 0.0573(4) Uani 1 1 d . . .
Cl2 Cl 0.21485(11) 0.23688(10) 0.66423(6) 0.0578(4) Uani 1 1 d . . .
P1 P 0.08959(6) 0.20575(7) 0.83419(3) 0.0200(2) Uani 1 1 d . . .
P2 P -0.08312(6) 0.03382(6) 0.82694(3) 0.0186(2) Uani 1 1 d . . .
P3 P 0.33749(11) 0.30495(12) 0.51313(6) 0.0568(4) Uani 1 1 d . . .
F1 F 0.2507(4) 0.2460(3) 0.52103(18) 0.1069(19) Uani 1 1 d . . .
F2 F 0.4212(3) 0.3713(4) 0.50533(17) 0.1029(17) Uani 1 1 d . . .
F3 F 0.2838(3) 0.3721(3) 0.4766(3) 0.1094(19) Uani 1 1 d . . .
F4 F 0.3199(5) 0.3676(5) 0.5580(2) 0.181(4) Uani 1 1 d . . .
F5 F 0.3917(7) 0.2388(6) 0.5476(3) 0.209(5) Uani 1 1 d . . .
F6 F 0.3554(4) 0.2411(4) 0.46756(17) 0.1060(17) Uani 1 1 d . . .
N1 N -0.07145(19) 0.1916(2) 0.72462(11) 0.0185(6) Uani 1 1 d . . .
N2 N 0.05498(19) 0.0569(2) 0.72218(10) 0.0188(6) Uani 1 1 d . . .
C1 C -0.1368(2) 0.2539(3) 0.72758(14) 0.0210(7) Uani 1 1 d . . .
C2 C -0.1834(2) 0.2884(3) 0.68538(14) 0.0233(7) Uani 1 1 d . . .
H2 H -0.2307 0.3322 0.6887 0.028 Uiso 1 1 calc R . .
C3 C -0.1623(2) 0.2601(2) 0.63905(13) 0.0206(7) Uani 1 1 d . . .
C4 C -0.0913(2) 0.1933(3) 0.63514(13) 0.0219(7) Uani 1 1 d . . .
C5 C -0.0652(2) 0.1575(3) 0.58956(13) 0.0224(7) Uani 1 1 d . . .
H5 H -0.0946 0.1786 0.5598 0.027 Uiso 1 1 calc R . .
C6 C 0.0022(3) 0.0927(3) 0.58852(13) 0.0244(8) Uani 1 1 d . . .
H6 H 0.0194 0.0698 0.5578 0.029 Uiso 1 1 calc R . .
C7 C 0.0472(2) 0.0588(3) 0.63223(12) 0.0211(7) Uani 1 1 d . . .
C8 C 0.1181(2) -0.0093(2) 0.63298(13) 0.0196(7) Uani 1 1 d . . .
C9 C 0.1497(2) -0.0436(3) 0.67809(13) 0.0217(7) Uani 1 1 d . . .
H9 H 0.1942 -0.0917 0.6793 0.026 Uiso 1 1 calc R . .
C10 C 0.1185(2) -0.0099(2) 0.72200(12) 0.0182(7) Uani 1 1 d . . .
C11 C -0.0502(2) 0.1602(2) 0.67927(12) 0.0161(6) Uani 1 1 d . . .
C12 C 0.0194(2) 0.0899(2) 0.67822(12) 0.0176(7) Uani 1 1 d . . .
C13 C -0.1585(3) 0.2880(3) 0.77769(14) 0.0283(8) Uani 1 1 d . . .
H13A H -0.1062 0.3189 0.7937 0.034 Uiso 1 1 calc R . .
H13B H -0.1758 0.2334 0.7975 0.034 Uiso 1 1 calc R . .
H13C H -0.2075 0.3338 0.7746 0.034 Uiso 1 1 calc R . .
C14 C 0.1541(2) -0.0480(3) 0.77059(14) 0.0251(8) Uani 1 1 d . . .
H14A H 0.1057 -0.0772 0.7877 0.030 Uiso 1 1 calc R . .
H14B H 0.1801 0.0043 0.7905 0.030 Uiso 1 1 calc R . .
H14C H 0.1997 -0.0961 0.7654 0.030 Uiso 1 1 calc R . .
C15 C -0.2100(3) 0.3024(3) 0.59467(14) 0.0272(8) Uani 1 1 d . . .
C16 C -0.1656(3) 0.3603(3) 0.56317(15) 0.0335(9) Uani 1 1 d . . .
H16 H -0.1030 0.3675 0.5677 0.040 Uiso 1 1 calc R . .
C17 C -0.2119(3) 0.4079(3) 0.52488(15) 0.0377(10) Uani 1 1 d . . .
H17 H -0.1815 0.4495 0.5042 0.045 Uiso 1 1 calc R . .
C18 C -0.3023(4) 0.3944(4) 0.51713(16) 0.0410(12) Uani 1 1 d . . .
H18 H -0.3339 0.4262 0.4907 0.049 Uiso 1 1 calc R . .
C19 C -0.3468(3) 0.3351(4) 0.54753(17) 0.0395(11) Uani 1 1 d . . .
H19 H -0.4089 0.3256 0.5417 0.047 Uiso 1 1 calc R . .
C20 C -0.3015(3) 0.2887(3) 0.58678(16) 0.0338(9) Uani 1 1 d . . .
H20 H -0.3325 0.2484 0.6079 0.041 Uiso 1 1 calc R . .
C21 C 0.1587(3) -0.0400(3) 0.58788(14) 0.0247(8) Uani 1 1 d . . .
C22 C 0.1688(3) -0.1368(3) 0.57759(15) 0.0274(8) Uani 1 1 d . . .
H22 H 0.1448 -0.1834 0.5983 0.033 Uiso 1 1 calc R . .
C23 C 0.2140(3) -0.1654(3) 0.53716(15) 0.0358(10) Uani 1 1 d . . .
H23 H 0.2210 -0.2314 0.5305 0.043 Uiso 1 1 calc R . .
C24 C 0.2487(3) -0.0982(4) 0.50663(15) 0.0390(11) Uani 1 1 d . . .
H24 H 0.2783 -0.1184 0.4787 0.047 Uiso 1 1 calc R . .
C25 C 0.2409(3) -0.0022(4) 0.51633(16) 0.0404(11) Uani 1 1 d . . .
H25 H 0.2669 0.0437 0.4960 0.048 Uiso 1 1 calc R . .
C26 C 0.1941(3) 0.0272(3) 0.55658(15) 0.0303(9) Uani 1 1 d . . .
H26 H 0.1865 0.0934 0.5626 0.036 Uiso 1 1 calc R . .
C27 C 0.0554(3) 0.1893(3) 0.89750(13) 0.0262(8) Uani 1 1 d . . .
H27A H 0.1050 0.2088 0.9208 0.031 Uiso 1 1 calc R . .
H27B H 0.0046 0.2319 0.9027 0.031 Uiso 1 1 calc R . .
C28 C 0.0291(3) 0.0874(3) 0.90915(13) 0.0261(8) Uani 1 1 d . . .
H28A H 0.0372 0.0780 0.9451 0.031 Uiso 1 1 calc R . .
H28B H 0.0704 0.0435 0.8936 0.031 Uiso 1 1 calc R . .
C29 C -0.0657(2) 0.0593(3) 0.89256(13) 0.0232(7) Uani 1 1 d . . .
H29A H -0.1061 0.1117 0.9010 0.028 Uiso 1 1 calc R . .
H29B H -0.0823 0.0021 0.9112 0.028 Uiso 1 1 calc R . .
C30 C 0.2089(2) 0.1750(3) 0.83912(14) 0.0235(8) Uani 1 1 d . . .
C31 C 0.2486(3) 0.1260(3) 0.87893(15) 0.0276(8) Uani 1 1 d . . .
H31 H 0.2136 0.1055 0.9047 0.033 Uiso 1 1 calc R . .
C32 C 0.3392(3) 0.1067(3) 0.88144(17) 0.0340(9) Uani 1 1 d . . .
H32 H 0.3658 0.0725 0.9085 0.041 Uiso 1 1 calc R . .
C33 C 0.3904(3) 0.1380(3) 0.8440(2) 0.0413(11) Uani 1 1 d . . .
H33 H 0.4526 0.1268 0.8459 0.050 Uiso 1 1 calc R . .
C34 C 0.3511(3) 0.1851(3) 0.80403(18) 0.0366(10) Uani 1 1 d . . .
H34 H 0.3865 0.2053 0.7784 0.044 Uiso 1 1 calc R . .
C35 C 0.2608(3) 0.2034(3) 0.80072(16) 0.0302(9) Uani 1 1 d . . .
H35 H 0.2343 0.2349 0.7727 0.036 Uiso 1 1 calc R . .
C36 C 0.0973(2) 0.3346(3) 0.82539(16) 0.0272(8) Uani 1 1 d . . .
C37 C 0.1130(3) 0.3984(3) 0.86411(17) 0.0308(9) Uani 1 1 d . . .
H37 H 0.1146 0.3760 0.8970 0.037 Uiso 1 1 calc R . .
C38 C 0.1264(3) 0.4952(3) 0.8547(2) 0.0427(12) Uani 1 1 d . . .
H38 H 0.1351 0.5388 0.8812 0.051 Uiso 1 1 calc R . .
C39 C 0.1270(3) 0.5281(3) 0.8064(2) 0.0436(12) Uani 1 1 d . . .
H39 H 0.1385 0.5934 0.8000 0.052 Uiso 1 1 calc R . .
C40 C 0.1108(3) 0.4650(3) 0.7681(2) 0.0396(11) Uani 1 1 d . . .
H40 H 0.1108 0.4871 0.7352 0.048 Uiso 1 1 calc R . .
C41 C 0.0942(3) 0.3684(3) 0.77754(17) 0.0299(9) Uani 1 1 d . . .
H41 H 0.0809 0.3259 0.7510 0.036 Uiso 1 1 calc R . .
C42 C -0.0593(2) -0.0929(3) 0.81998(14) 0.0241(8) Uani 1 1 d . . .
C43 C -0.0865(3) -0.1368(3) 0.77575(19) 0.0366(10) Uani 1 1 d . . .
H43 H -0.1157 -0.1001 0.7503 0.044 Uiso 1 1 calc R . .
C44 C -0.0715(3) -0.2335(3) 0.7683(2) 0.0418(12) Uani 1 1 d . . .
H44 H -0.0922 -0.2630 0.7384 0.050 Uiso 1 1 calc R . .
C45 C -0.0260(3) -0.2868(3) 0.8047(2) 0.0455(12) Uani 1 1 d . . .
H45 H -0.0169 -0.3532 0.8001 0.055 Uiso 1 1 calc R . .
C46 C 0.0055(3) -0.2436(3) 0.8471(2) 0.0436(12) Uani 1 1 d . . .
H46 H 0.0391 -0.2797 0.8711 0.052 Uiso 1 1 calc R . .
C47 C -0.0109(3) -0.1465(3) 0.85583(18) 0.0335(9) Uani 1 1 d . . .
H47 H 0.0105 -0.1175 0.8857 0.040 Uiso 1 1 calc R . .
C48 C -0.2046(2) 0.0372(3) 0.81673(14) 0.0229(7) Uani 1 1 d . . .
C49 C -0.2404(3) 0.0410(3) 0.76821(14) 0.0269(8) Uani 1 1 d . . .
H49 H -0.2022 0.0456 0.7419 0.032 Uiso 1 1 calc R . .
C50 C -0.3318(3) 0.0381(3) 0.75850(16) 0.0297(8) Uani 1 1 d . . .
H50 H -0.3557 0.0379 0.7255 0.036 Uiso 1 1 calc R . .
C51 C -0.3890(3) 0.0353(3) 0.79700(18) 0.0360(10) Uani 1 1 d . . .
H51 H -0.4515 0.0348 0.7904 0.043 Uiso 1 1 calc R . .
C52 C -0.3528(3) 0.0335(3) 0.84459(17) 0.0333(9) Uani 1 1 d . . .
H52 H -0.3911 0.0315 0.8709 0.040 Uiso 1 1 calc R . .
C53 C -0.2618(3) 0.0346(3) 0.85477(15) 0.0280(8) Uani 1 1 d . . .
H53 H -0.2383 0.0336 0.8879 0.034 Uiso 1 1 calc R . .
C54 C 0.1749(5) 0.3294(5) 0.6255(3) 0.079(2) Uani 1 1 d . . .
H54A H 0.2168 0.3837 0.6284 0.095 Uiso 1 1 calc R . .
H54B H 0.1727 0.3067 0.5911 0.095 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
Cu1 N1 2.050(3) . ?
Cu1 N2 2.068(3) . ?
Cu1 P1 2.2322(10) . ?
Cu1 P2 2.2396(9) . ?
Cl1 C54 1.758(8) . ?
Cl2 C54 1.756(7) . ?
P1 C36 1.825(4) . ?
P1 C30 1.848(4) . ?
P1 C27 1.848(4) . ?
P2 C42 1.824(4) . ?
P2 C48 1.839(4) . ?
P2 C29 1.829(4) . ?
P3 F5 1.522(7) . ?
P3 F4 1.543(5) . ?
P3 F6 1.569(4) . ?
P3 F1 1.575(4) . ?
P3 F3 1.561(5) . ?
P3 F2 1.594(4) . ?
N1 C1 1.324(4) . ?
N1 C11 1.370(4) . ?
N2 C10 1.339(4) . ?
N2 C12 1.365(4) . ?
C1 C2 1.398(5) . ?
C1 C13 1.503(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.432(5) . ?
C3 C15 1.493(5) . ?
C4 C11 1.400(5) . ?
C4 C5 1.420(5) . ?
C5 C6 1.365(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(5) . ?
C7 C12 1.417(5) . ?
C8 C9 1.380(5) . ?
C8 C21 1.473(5) . ?
C9 C10 1.397(5) . ?
C9 H9 0.9500 . ?
C10 C14 1.499(5) . ?
C11 C12 1.441(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.385(6) . ?
C15 C20 1.398(6) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.400(5) . ?
C21 C22 1.395(5) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.519(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.390(6) . ?
C30 C35 1.405(5) . ?
C31 C32 1.391(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.387(6) . ?
C36 C37 1.394(6) . ?
C37 C38 1.397(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.394(6) . ?
C42 C47 1.403(6) . ?
C43 C44 1.390(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.365(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.400(5) . ?
C48 C53 1.391(5) . ?
C49 C50 1.389(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 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
N1 Cu1 N2 81.46(11) . . ?
N1 Cu1 P1 121.77(9) . . ?
N2 Cu1 P1 119.25(9) . . ?
N1 Cu1 P2 112.80(9) . . ?
N2 Cu1 P2 116.00(9) . . ?
P1 Cu1 P2 104.92(4) . . ?
C36 P1 C30 99.84(17) . . ?
C36 P1 C27 105.68(19) . . ?
C30 P1 C27 103.23(18) . . ?
C36 P1 Cu1 117.22(13) . . ?
C30 P1 Cu1 118.19(12) . . ?
C27 P1 Cu1 110.97(13) . . ?
C42 P2 C48 102.13(17) . . ?
C42 P2 C29 105.94(18) . . ?
C48 P2 C29 103.04(17) . . ?
C42 P2 Cu1 111.89(12) . . ?
C48 P2 Cu1 119.54(13) . . ?
C29 P2 Cu1 112.91(12) . . ?
F5 P3 F4 88.2(6) . . ?
F5 P3 F6 91.7(4) . . ?
F4 P3 F6 179.9(4) . . ?
F5 P3 F1 90.9(5) . . ?
F4 P3 F1 90.2(3) . . ?
F6 P3 F1 89.7(3) . . ?
F5 P3 F3 178.3(5) . . ?
F4 P3 F3 93.2(5) . . ?
F6 P3 F3 86.9(3) . . ?
F1 P3 F3 90.0(3) . . ?
F5 P3 F2 92.1(4) . . ?
F4 P3 F2 87.2(3) . . ?
F6 P3 F2 92.9(3) . . ?
F1 P3 F2 175.9(3) . . ?
F3 P3 F2 87.0(3) . . ?
C1 N1 C11 118.9(3) . . ?
C1 N1 Cu1 128.4(2) . . ?
C11 N1 Cu1 112.6(2) . . ?
C10 N2 C12 118.4(3) . . ?
C10 N2 Cu1 129.8(2) . . ?
C12 N2 Cu1 111.7(2) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 C13 118.0(3) . . ?
C2 C1 C13 120.9(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C15 120.2(3) . . ?
C4 C3 C15 121.6(3) . . ?
C11 C4 C3 116.6(3) . . ?
C11 C4 C5 120.3(3) . . ?
C3 C4 C5 123.1(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C12 117.0(3) . . ?
C8 C7 C6 123.7(3) . . ?
C12 C7 C6 119.3(3) . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 C21 120.3(3) . . ?
C7 C8 C21 122.1(3) . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
N2 C10 C9 121.2(3) . . ?
N2 C10 C14 117.6(3) . . ?
C9 C10 C14 121.1(3) . . ?
N1 C11 C4 123.7(3) . . ?
N1 C11 C12 116.7(3) . . ?
C4 C11 C12 119.7(3) . . ?
N2 C12 C7 123.6(3) . . ?
N2 C12 C11 117.5(3) . . ?
C7 C12 C11 118.9(3) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.8(4) . . ?
C16 C15 C3 120.5(4) . . ?
C20 C15 C3 119.6(4) . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C26 C21 C22 118.7(4) . . ?
C26 C21 C8 120.5(3) . . ?
C22 C21 C8 120.6(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 P1 113.9(3) . . ?
C28 C27 H27A 108.8 . . ?
P1 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
P1 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 115.6(3) . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 P2 114.6(3) . . ?
C28 C29 H29A 108.6 . . ?
P2 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
P2 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C35 119.3(4) . . ?
C31 C30 P1 123.0(3) . . ?
C35 C30 P1 117.7(3) . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?
C41 C36 C37 119.3(4) . . ?
C41 C36 P1 117.5(3) . . ?
C37 C36 P1 122.9(3) . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
C43 C42 C47 118.8(4) . . ?
C43 C42 P2 118.0(3) . . ?
C47 C42 P2 123.1(3) . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C46 119.3(4) . . ?
C42 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C49 C48 C53 119.1(4) . . ?
C49 C48 P2 117.9(3) . . ?
C53 C48 P2 123.0(3) . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.5(4) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 118.8(4) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C48 120.2(4) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
Cl1 C54 Cl2 113.0(3) . . ?
Cl1 C54 H54A 109.0 . . ?
Cl2 C54 H54A 109.0 . . ?
Cl1 C54 H54B 109.0 . . ?
Cl2 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C36 -1.20(18) . . . . ?
N2 Cu1 P1 C36 97.23(18) . . . . ?
P2 Cu1 P1 C36 -130.76(15) . . . . ?
N1 Cu1 P1 C30 -120.79(17) . . . . ?
N2 Cu1 P1 C30 -22.36(18) . . . . ?
P2 Cu1 P1 C30 109.65(15) . . . . ?
N1 Cu1 P1 C27 120.30(17) . . . . ?
N2 Cu1 P1 C27 -141.27(17) . . . . ?
P2 Cu1 P1 C27 -9.26(15) . . . . ?
N1 Cu1 P2 C42 112.12(16) . . . . ?
N2 Cu1 P2 C42 20.64(17) . . . . ?
P1 Cu1 P2 C42 -113.20(14) . . . . ?
N1 Cu1 P2 C48 -7.08(17) . . . . ?
N2 Cu1 P2 C48 -98.56(17) . . . . ?
P1 Cu1 P2 C48 127.60(14) . . . . ?
N1 Cu1 P2 C29 -128.47(16) . . . . ?
N2 Cu1 P2 C29 140.04(16) . . . . ?
P1 Cu1 P2 C29 6.21(14) . . . . ?
N2 Cu1 N1 C1 175.8(3) . . . . ?
P1 Cu1 N1 C1 -65.0(3) . . . . ?
P2 Cu1 N1 C1 61.1(3) . . . . ?
N2 Cu1 N1 C11 0.4(2) . . . . ?
P1 Cu1 N1 C11 119.6(2) . . . . ?
P2 Cu1 N1 C11 -114.3(2) . . . . ?
N1 Cu1 N2 C10 179.6(3) . . . . ?
P1 Cu1 N2 C10 57.9(3) . . . . ?
P2 Cu1 N2 C10 -69.1(3) . . . . ?
N1 Cu1 N2 C12 1.3(2) . . . . ?
P1 Cu1 N2 C12 -120.5(2) . . . . ?
P2 Cu1 N2 C12 112.6(2) . . . . ?
C11 N1 C1 C2 -0.6(5) . . . . ?
Cu1 N1 C1 C2 -175.7(3) . . . . ?
C11 N1 C1 C13 -179.5(3) . . . . ?
Cu1 N1 C1 C13 5.4(5) . . . . ?
N1 C1 C2 C3 -1.1(6) . . . . ?
C13 C1 C2 C3 177.8(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C2 C3 C15 -176.6(3) . . . . ?
C2 C3 C4 C11 1.5(5) . . . . ?
C15 C3 C4 C11 178.5(3) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C15 C3 C4 C5 -4.5(6) . . . . ?
C11 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 C6 -179.0(4) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C5 C6 C7 C8 179.8(4) . . . . ?
C5 C6 C7 C12 2.5(6) . . . . ?
C12 C7 C8 C9 4.0(5) . . . . ?
C6 C7 C8 C9 -173.4(4) . . . . ?
C12 C7 C8 C21 -174.0(3) . . . . ?
C6 C7 C8 C21 8.7(6) . . . . ?
C7 C8 C9 C10 -3.8(6) . . . . ?
C21 C8 C9 C10 174.2(3) . . . . ?
C12 N2 C10 C9 1.7(5) . . . . ?
Cu1 N2 C10 C9 -176.5(3) . . . . ?
C12 N2 C10 C14 -177.6(3) . . . . ?
Cu1 N2 C10 C14 4.2(5) . . . . ?
C8 C9 C10 N2 0.9(6) . . . . ?
C8 C9 C10 C14 -179.8(4) . . . . ?
C1 N1 C11 C4 2.8(5) . . . . ?
Cu1 N1 C11 C4 178.7(3) . . . . ?
C1 N1 C11 C12 -177.9(3) . . . . ?
Cu1 N1 C11 C12 -2.0(4) . . . . ?
C3 C4 C11 N1 -3.2(5) . . . . ?
C5 C4 C11 N1 179.7(3) . . . . ?
C3 C4 C11 C12 177.5(3) . . . . ?
C5 C4 C11 C12 0.4(5) . . . . ?
C10 N2 C12 C7 -1.4(5) . . . . ?
Cu1 N2 C12 C7 177.2(3) . . . . ?
C10 N2 C12 C11 178.7(3) . . . . ?
Cu1 N2 C12 C11 -2.8(4) . . . . ?
C8 C7 C12 N2 -1.5(5) . . . . ?
C6 C7 C12 N2 176.0(3) . . . . ?
C8 C7 C12 C11 178.4(3) . . . . ?
C6 C7 C12 C11 -4.1(5) . . . . ?
N1 C11 C12 N2 3.3(5) . . . . ?
C4 C11 C12 N2 -177.4(3) . . . . ?
N1 C11 C12 C7 -176.6(3) . . . . ?
C4 C11 C12 C7 2.7(5) . . . . ?
C2 C3 C15 C16 113.2(4) . . . . ?
C4 C3 C15 C16 -63.8(5) . . . . ?
C2 C3 C15 C20 -62.4(5) . . . . ?
C4 C3 C15 C20 120.6(4) . . . . ?
C20 C15 C16 C17 2.5(6) . . . . ?
C3 C15 C16 C17 -173.0(4) . . . . ?
C15 C16 C17 C18 -2.5(7) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C15 -0.7(6) . . . . ?
C16 C15 C20 C19 -0.9(6) . . . . ?
C3 C15 C20 C19 174.6(3) . . . . ?
C9 C8 C21 C26 -122.4(4) . . . . ?
C7 C8 C21 C26 55.5(5) . . . . ?
C9 C8 C21 C22 52.5(5) . . . . ?
C7 C8 C21 C22 -129.6(4) . . . . ?
C26 C21 C22 C23 0.5(6) . . . . ?
C8 C21 C22 C23 -174.5(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -2.5(7) . . . . ?
C22 C21 C26 C25 -1.5(6) . . . . ?
C8 C21 C26 C25 173.4(4) . . . . ?
C24 C25 C26 C21 2.6(7) . . . . ?
C36 P1 C27 C28 169.6(3) . . . . ?
C30 P1 C27 C28 -86.1(3) . . . . ?
Cu1 P1 C27 C28 41.5(3) . . . . ?
P1 C27 C28 C29 -82.4(4) . . . . ?
C27 C28 C29 P2 77.5(4) . . . . ?
C42 P2 C29 C28 88.7(3) . . . . ?
C48 P2 C29 C28 -164.4(3) . . . . ?
Cu1 P2 C29 C28 -34.1(3) . . . . ?
C36 P1 C30 C31 124.7(3) . . . . ?
C27 P1 C30 C31 15.8(4) . . . . ?
Cu1 P1 C30 C31 -107.1(3) . . . . ?
C36 P1 C30 C35 -54.9(3) . . . . ?
C27 P1 C30 C35 -163.8(3) . . . . ?
Cu1 P1 C30 C35 73.3(3) . . . . ?
C35 C30 C31 C32 1.3(6) . . . . ?
P1 C30 C31 C32 -178.3(3) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C31 C32 C33 C34 -1.9(7) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C33 C34 C35 C30 1.1(7) . . . . ?
C31 C30 C35 C34 -2.2(6) . . . . ?
P1 C30 C35 C34 177.4(3) . . . . ?
C30 P1 C36 C41 93.0(3) . . . . ?
C27 P1 C36 C41 -160.2(3) . . . . ?
Cu1 P1 C36 C41 -36.0(4) . . . . ?
C30 P1 C36 C37 -81.8(4) . . . . ?
C27 P1 C36 C37 25.1(4) . . . . ?
Cu1 P1 C36 C37 149.3(3) . . . . ?
C41 C36 C37 C38 -0.6(6) . . . . ?
P1 C36 C37 C38 174.0(3) . . . . ?
C36 C37 C38 C39 -2.1(6) . . . . ?
C37 C38 C39 C40 2.6(7) . . . . ?
C38 C39 C40 C41 -0.4(7) . . . . ?
C39 C40 C41 C36 -2.4(6) . . . . ?
C37 C36 C41 C40 2.8(6) . . . . ?
P1 C36 C41 C40 -172.1(3) . . . . ?
C48 P2 C42 C43 58.0(4) . . . . ?
C29 P2 C42 C43 165.6(3) . . . . ?
Cu1 P2 C42 C43 -71.0(3) . . . . ?
C48 P2 C42 C47 -125.6(3) . . . . ?
C29 P2 C42 C47 -18.1(4) . . . . ?
Cu1 P2 C42 C47 105.4(3) . . . . ?
C47 C42 C43 C44 4.4(6) . . . . ?
P2 C42 C43 C44 -179.1(4) . . . . ?
C42 C43 C44 C45 -2.2(7) . . . . ?
C43 C44 C45 C46 -1.6(8) . . . . ?
C44 C45 C46 C47 3.3(8) . . . . ?
C43 C42 C47 C46 -2.7(6) . . . . ?
P2 C42 C47 C46 -179.0(3) . . . . ?
C45 C46 C47 C42 -1.1(7) . . . . ?
C42 P2 C48 C49 -83.9(3) . . . . ?
C29 P2 C48 C49 166.4(3) . . . . ?
Cu1 P2 C48 C49 40.2(3) . . . . ?
C42 P2 C48 C53 95.1(3) . . . . ?
C29 P2 C48 C53 -14.6(4) . . . . ?
Cu1 P2 C48 C53 -140.8(3) . . . . ?
C53 C48 C49 C50 -2.7(6) . . . . ?
P2 C48 C49 C50 176.3(3) . . . . ?
C48 C49 C50 C51 2.7(6) . . . . ?
C49 C50 C51 C52 -1.4(6) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C52 C53 C48 -0.3(6) . . . . ?
C49 C48 C53 C52 1.6(6) . . . . ?
P2 C48 C53 C52 -177.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.095

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.477 -0.023 0.000 615 96 ' '
2 0.364 0.136 0.500 615 96 ' '

_platon_squeeze_details          
;
four diethy ether molecules in a unit cell
;
####################################################################### 
# 
# 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. 
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data_dmppdppe
_database_code_depnum_ccdc_archive 'CCDC 976959'
_audit_update_record             
;
2013-12-13 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H52 Cl6 Cu N2 P2, P F6'
_chemical_formula_sum            'C55 H52 Cl6 Cu F6 N2 P3'
_chemical_formula_weight         1224.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   14.1782(5)
_cell_length_b                   14.2519(5)
_cell_length_c                   27.4340(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5460(10)
_cell_angle_gamma                90.00
_cell_volume                     5481.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7892
_cell_measurement_theta_min      3.0043
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_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    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_T_max  0.8502
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50162
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             12281
_reflns_number_gt                11782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0612P)²+7.7973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12281
_refine_ls_number_parameters     834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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 -0.00411(2) 0.12799(2) 0.253814(10) 0.01760(9) Uani 1 1 d . . .
Cl1 Cl 0.25782(7) 0.23302(6) 0.15223(3) 0.0500(2) Uani 1 1 d . . .
Cl2 Cl 0.14713(10) 0.40080(8) 0.12335(4) 0.0704(3) Uani 1 1 d . . .
Cl3 Cl -0.07368(8) -0.11921(8) 0.08082(6) 0.0784(4) Uani 1 1 d . . .
Cl4 Cl -0.07174(6) -0.29858(6) 0.03156(3) 0.0459(2) Uani 1 1 d . . .
Cl5 Cl -0.27200(14) 0.04977(11) 0.14584(5) 0.1022(5) Uani 1 1 d . . .
Cl6 Cl -0.29238(9) -0.15381(9) 0.14595(4) 0.0677(3) Uani 1 1 d . . .
P1 P -0.06089(4) 0.03739(4) 0.30955(2) 0.01798(13) Uani 1 1 d . . .
P2 P 0.08134(4) 0.21185(4) 0.31422(2) 0.01890(13) Uani 1 1 d . . .
P3 P 0.41945(6) 0.27479(7) 0.01132(3) 0.0430(2) Uani 1 1 d . . .
F1 F 0.52053(18) 0.2431(2) 0.03711(10) 0.0820(8) Uani 1 1 d . . .
F2 F 0.31763(19) 0.3142(2) -0.01334(11) 0.0847(9) Uani 1 1 d . . .
F3 F 0.4656(2) 0.3397(3) -0.02603(10) 0.0966(10) Uani 1 1 d . . .
F4 F 0.4115(3) 0.1903(2) -0.02651(11) 0.0981(10) Uani 1 1 d . . .
F5 F 0.3691(2) 0.2147(2) 0.04796(12) 0.0832(9) Uani 1 1 d . . .
F6 F 0.4246(2) 0.36068(18) 0.04881(9) 0.0701(7) Uani 1 1 d . . .
N1 N 0.06410(14) 0.06595(14) 0.20107(7) 0.0173(4) Uani 1 1 d . . .
N2 N -0.07342(14) 0.19537(14) 0.19404(7) 0.0170(4) Uani 1 1 d . . .
C1 C 0.13227(17) 0.00057(16) 0.20609(9) 0.0192(5) Uani 1 1 d . . .
C2 C 0.17026(17) -0.03351(17) 0.16508(9) 0.0200(5) Uani 1 1 d . . .
C3 C 0.14053(17) 0.00067(16) 0.11833(9) 0.0191(4) Uani 1 1 d . . .
C4 C 0.06826(17) 0.07030(16) 0.11239(9) 0.0186(4) Uani 1 1 d . . .
C5 C 0.02835(18) 0.10966(17) 0.06577(9) 0.0218(5) Uani 1 1 d . . .
C6 C -0.03900(18) 0.17799(17) 0.06254(9) 0.0204(5) Uani 1 1 d . . .
C7 C -0.07423(17) 0.21303(16) 0.10558(8) 0.0182(4) Uani 1 1 d . . .
C8 C -0.14370(17) 0.28540(17) 0.10478(9) 0.0195(5) Uani 1 1 d . . .
C9 C -0.17724(17) 0.30549(17) 0.14840(9) 0.0203(5) Uani 1 1 d . . .
C10 C -0.14098(16) 0.26036(17) 0.19240(9) 0.0190(4) Uani 1 1 d . . .
C11 C 0.03252(16) 0.09999(16) 0.15504(8) 0.0168(4) Uani 1 1 d . . .
C12 C -0.04059(16) 0.17126(16) 0.15133(8) 0.0166(4) Uani 1 1 d . . .
C13 C 0.16867(19) -0.03412(19) 0.25703(9) 0.0233(5) Uani 1 1 d . . .
C14 C -0.1735(2) 0.2856(2) 0.24013(9) 0.0244(5) Uani 1 1 d . . .
C15 C 0.18788(18) -0.03487(18) 0.07715(9) 0.0227(5) Uani 1 1 d . . .
C16 C 0.1910(2) -0.13146(19) 0.06871(10) 0.0284(6) Uani 1 1 d . . .
C17 C 0.2436(2) -0.1670(2) 0.03419(11) 0.0382(7) Uani 1 1 d . . .
C18 C 0.2938(3) -0.1070(3) 0.00809(12) 0.0460(9) Uani 1 1 d . . .
C19 C 0.2921(3) -0.0113(3) 0.01614(12) 0.0425(8) Uani 1 1 d . . .
C20 C 0.2377(2) 0.0253(2) 0.05026(10) 0.0312(6) Uani 1 1 d . . .
C21 C -0.17848(18) 0.34242(17) 0.06048(9) 0.0214(5) Uani 1 1 d . . .
C22 C -0.2758(2) 0.35791(18) 0.04687(9) 0.0248(5) Uani 1 1 d . . .
C23 C -0.3084(2) 0.4179(2) 0.00794(10) 0.0309(6) Uani 1 1 d . . .
C24 C -0.2438(2) 0.4631(2) -0.01727(10) 0.0346(7) Uani 1 1 d . . .
C25 C -0.1467(2) 0.4482(2) -0.00430(10) 0.0322(6) Uani 1 1 d . . .
C26 C -0.1143(2) 0.38769(19) 0.03431(9) 0.0257(5) Uani 1 1 d . . .
C27 C -0.17865(17) 0.05204(16) 0.32828(9) 0.0199(5) Uani 1 1 d . . .
C28 C -0.1931(2) 0.06905(19) 0.37680(10) 0.0262(5) Uani 1 1 d . . .
C29 C -0.2851(2) 0.0682(2) 0.38902(12) 0.0331(6) Uani 1 1 d . . .
C30 C -0.3621(2) 0.0508(2) 0.35343(13) 0.0366(7) Uani 1 1 d . . .
C31 C -0.3492(2) 0.0364(2) 0.30481(12) 0.0357(7) Uani 1 1 d . . .
C32 C -0.25765(18) 0.03795(19) 0.29213(10) 0.0259(5) Uani 1 1 d . . .
C33 C -0.06094(17) -0.08951(17) 0.30199(9) 0.0211(5) Uani 1 1 d . . .
C34 C -0.0526(2) -0.15069(19) 0.34211(10) 0.0280(5) Uani 1 1 d . . .
C35 C -0.0609(2) -0.2469(2) 0.33445(12) 0.0355(6) Uani 1 1 d . . .
C36 C -0.0785(2) -0.2822(2) 0.28689(13) 0.0356(7) Uani 1 1 d . . .
C37 C -0.08608(19) -0.2221(2) 0.24691(11) 0.0306(6) Uani 1 1 d . . .
C38 C -0.07649(18) -0.12612(19) 0.25417(10) 0.0256(5) Uani 1 1 d . . .
C39 C 0.07426(18) 0.33932(18) 0.31717(11) 0.0277(6) Uani 1 1 d . . .
C40 C 0.0781(2) 0.3884(2) 0.27323(14) 0.0366(7) Uani 1 1 d . . .
C41 C 0.0824(2) 0.4860(2) 0.2737(2) 0.0569(12) Uani 1 1 d . . .
C42 C 0.0798(2) 0.5343(2) 0.3166(2) 0.0665(15) Uani 1 1 d . . .
C43 C 0.0722(3) 0.4872(3) 0.3597(2) 0.0608(13) Uani 1 1 d . . .
C44 C 0.0701(2) 0.3887(2) 0.36070(14) 0.0407(8) Uani 1 1 d . . .
C45 C 0.21051(17) 0.19445(16) 0.32236(9) 0.0200(5) Uani 1 1 d . . .
C46 C 0.25647(19) 0.22003(19) 0.28271(10) 0.0267(5) Uani 1 1 d . . .
C47 C 0.3549(2) 0.2142(2) 0.28596(12) 0.0320(6) Uani 1 1 d . . .
C48 C 0.4078(2) 0.1799(2) 0.32878(12) 0.0335(6) Uani 1 1 d . . .
C49 C 0.3629(2) 0.1503(2) 0.36736(11) 0.0331(6) Uani 1 1 d . . .
C50 C 0.26406(19) 0.15802(19) 0.36440(10) 0.0268(5) Uani 1 1 d . . .
C51 C 0.02467(18) 0.06118(18) 0.36607(9) 0.0219(5) Uani 1 1 d . . .
C52 C 0.04195(19) 0.16751(19) 0.37071(9) 0.0227(5) Uani 1 1 d . . .
C53 C 0.2123(3) 0.3077(3) 0.10411(13) 0.0555(10) Uani 1 1 d . . .
H45 H 0.2658 0.3331 0.0887 0.067 Uiso 1 1 calc R . .
H46 H 0.1707 0.2712 0.0788 0.067 Uiso 1 1 calc R . .
C54 C -0.1410(3) -0.2137(3) 0.05654(18) 0.0551(10) Uani 1 1 d . . .
H47 H -0.1918 -0.1913 0.0304 0.066 Uiso 1 1 calc R . .
H48 H -0.1721 -0.2430 0.0828 0.066 Uiso 1 1 calc R . .
C55 C -0.3126(3) -0.0492(3) 0.11225(14) 0.0555(9) Uani 1 1 d . . .
H49 H -0.2804 -0.0531 0.0827 0.067 Uiso 1 1 calc R . .
H50 H -0.3819 -0.0425 0.1009 0.067 Uiso 1 1 calc R . .
H1 H 0.219(2) -0.078(2) 0.1692(10) 0.016(6) Uiso 1 1 d . . .
H2 H 0.051(2) 0.089(2) 0.0371(11) 0.021(7) Uiso 1 1 d . . .
H3 H -0.0647(19) 0.2016(19) 0.0332(10) 0.014(6) Uiso 1 1 d . . .
H4 H -0.220(2) 0.353(2) 0.1499(12) 0.030(8) Uiso 1 1 d . . .
H5 H 0.223(3) -0.078(3) 0.2575(14) 0.048(10) Uiso 1 1 d . . .
H6 H 0.190(3) 0.013(3) 0.2771(16) 0.064(13) Uiso 1 1 d . . .
H7 H 0.123(3) -0.063(3) 0.2710(14) 0.045(10) Uiso 1 1 d . . .
H8 H -0.119(3) 0.313(3) 0.2618(13) 0.042(10) Uiso 1 1 d . . .
H9 H -0.227(2) 0.325(2) 0.2362(11) 0.030(8) Uiso 1 1 d . . .
H10 H -0.191(2) 0.229(3) 0.2557(13) 0.038(9) Uiso 1 1 d . . .
H11 H 0.156(2) -0.172(2) 0.0878(12) 0.028(8) Uiso 1 1 d . . .
H12 H 0.243(3) -0.232(3) 0.0302(14) 0.049(11) Uiso 1 1 d . . .
H13 H 0.326(3) -0.135(3) -0.0146(16) 0.058(12) Uiso 1 1 d . . .
H14 H 0.323(3) 0.035(3) 0.0002(17) 0.066(13) Uiso 1 1 d . . .
H15 H 0.237(2) 0.093(3) 0.0559(12) 0.038(9) Uiso 1 1 d . . .
H16 H -0.318(2) 0.330(2) 0.0648(11) 0.028(8) Uiso 1 1 d . . .
H17 H -0.372(3) 0.431(2) 0.0005(12) 0.035(9) Uiso 1 1 d . . .
H18 H -0.266(2) 0.504(2) -0.0420(13) 0.035(9) Uiso 1 1 d . . .
H19 H -0.101(3) 0.478(3) -0.0235(14) 0.044(10) Uiso 1 1 d . . .
H20 H -0.054(2) 0.379(2) 0.0443(12) 0.028(8) Uiso 1 1 d . . .
H21 H -0.142(2) 0.082(2) 0.4022(12) 0.030(8) Uiso 1 1 d . . .
H22 H -0.293(3) 0.077(3) 0.4221(14) 0.042(10) Uiso 1 1 d . . .
H23 H -0.423(3) 0.048(3) 0.3643(14) 0.052(11) Uiso 1 1 d . . .
H24 H -0.403(2) 0.020(2) 0.2770(12) 0.033(8) Uiso 1 1 d . . .
H25 H -0.247(2) 0.027(2) 0.2610(12) 0.030(8) Uiso 1 1 d . . .
H26 H -0.041(2) -0.128(2) 0.3751(13) 0.031(8) Uiso 1 1 d . . .
H27 H -0.057(3) -0.284(3) 0.3605(14) 0.046(10) Uiso 1 1 d . . .
H28 H -0.087(3) -0.344(3) 0.2838(14) 0.047(10) Uiso 1 1 d . . .
H29 H -0.095(2) -0.245(2) 0.2155(13) 0.036(9) Uiso 1 1 d . . .
H30 H -0.082(2) -0.084(2) 0.2270(13) 0.034(9) Uiso 1 1 d . . .
H31 H 0.073(3) 0.352(3) 0.2417(15) 0.049(11) Uiso 1 1 d . . .
H32 H 0.087(3) 0.523(4) 0.2436(18) 0.075(14) Uiso 1 1 d . . .
H33 H 0.083(4) 0.600(4) 0.317(2) 0.092(17) Uiso 1 1 d . . .
H34 H 0.068(3) 0.512(3) 0.3877(16) 0.051(12) Uiso 1 1 d . . .
H35 H 0.061(3) 0.355(3) 0.3895(14) 0.041(10) Uiso 1 1 d . . .
H36 H 0.220(2) 0.243(2) 0.2520(11) 0.023(7) Uiso 1 1 d . . .
H37 H 0.386(2) 0.236(2) 0.2582(12) 0.030(8) Uiso 1 1 d . . .
H38 H 0.471(3) 0.175(2) 0.3312(13) 0.038(9) Uiso 1 1 d . . .
H39 H 0.399(2) 0.125(2) 0.3971(12) 0.032(8) Uiso 1 1 d . . .
H40 H 0.234(2) 0.142(2) 0.3901(12) 0.030(8) Uiso 1 1 d . . .
H41 H 0.084(2) 0.027(2) 0.3603(11) 0.023(7) Uiso 1 1 d . . .
H42 H 0.005(2) 0.038(2) 0.3963(12) 0.027(8) Uiso 1 1 d . . .
H43 H -0.018(2) 0.199(2) 0.3728(11) 0.024(7) Uiso 1 1 d . . .
H44 H 0.082(2) 0.179(2) 0.3980(12) 0.030(8) Uiso 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 N2 2.024(2) . ?
Cu1 N1 2.0558(19) . ?
Cu1 P1 2.2403(6) . ?
Cu1 P2 2.2464(7) . ?
Cl1 C53 1.743(4) . ?
Cl2 C53 1.743(4) . ?
Cl3 C54 1.726(4) . ?
Cl4 C54 1.760(4) . ?
Cl5 C55 1.736(4) . ?
Cl6 C55 1.756(4) . ?
P1 C33 1.821(3) . ?
P1 C27 1.830(2) . ?
P1 C51 1.853(2) . ?
P2 C39 1.822(3) . ?
P2 C45 1.829(2) . ?
P2 C52 1.836(3) . ?
P3 F1 1.568(3) . ?
P3 F5 1.571(3) . ?
P3 F4 1.583(3) . ?
P3 F3 1.592(3) . ?
P3 F6 1.594(3) . ?
P3 F2 1.602(3) . ?
N1 C1 1.335(3) . ?
N1 C11 1.365(3) . ?
N2 C10 1.328(3) . ?
N2 C12 1.367(3) . ?
C1 C2 1.404(3) . ?
C1 C13 1.500(3) . ?
C2 C3 1.378(3) . ?
C2 H1 0.93(3) . ?
C3 C4 1.418(3) . ?
C3 C15 1.486(3) . ?
C4 C11 1.408(3) . ?
C4 C5 1.434(3) . ?
C5 C6 1.358(3) . ?
C5 H2 0.94(3) . ?
C6 C7 1.438(3) . ?
C6 H3 0.90(3) . ?
C7 C12 1.407(3) . ?
C7 C8 1.424(3) . ?
C8 C9 1.382(3) . ?
C8 C21 1.484(3) . ?
C9 C10 1.397(3) . ?
C9 H4 0.92(3) . ?
C10 C14 1.495(3) . ?
C11 C12 1.444(3) . ?
C13 H5 0.99(4) . ?
C13 H6 0.89(5) . ?
C13 H7 0.91(4) . ?
C14 H8 0.98(4) . ?
C14 H9 0.94(3) . ?
C14 H10 0.96(4) . ?
C15 C20 1.390(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.385(4) . ?
C16 H11 0.97(3) . ?
C17 C18 1.379(5) . ?
C17 H12 0.94(4) . ?
C18 C19 1.382(5) . ?
C18 H13 0.92(4) . ?
C19 C20 1.399(4) . ?
C19 H14 0.94(5) . ?
C20 H15 0.97(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.393(4) . ?
C22 H16 0.92(3) . ?
C23 C24 1.385(5) . ?
C23 H17 0.92(3) . ?
C24 C25 1.386(5) . ?
C24 H18 0.91(4) . ?
C25 C26 1.390(4) . ?
C25 H19 0.99(4) . ?
C26 H20 0.86(3) . ?
C27 C32 1.396(4) . ?
C27 C28 1.398(4) . ?
C28 C29 1.395(4) . ?
C28 H21 0.95(3) . ?
C29 C30 1.374(5) . ?
C29 H22 0.94(4) . ?
C30 C31 1.388(5) . ?
C30 H23 0.96(4) . ?
C31 C32 1.393(4) . ?
C31 H24 1.02(3) . ?
C32 H25 0.91(3) . ?
C33 C34 1.395(4) . ?
C33 C38 1.399(4) . ?
C34 C35 1.390(4) . ?
C34 H26 0.95(3) . ?
C35 C36 1.386(5) . ?
C35 H27 0.89(4) . ?
C36 C37 1.383(5) . ?
C36 H28 0.89(4) . ?
C37 C38 1.386(4) . ?
C37 H29 0.91(4) . ?
C38 H30 0.95(3) . ?
C39 C44 1.395(4) . ?
C39 C40 1.402(4) . ?
C40 C41 1.392(4) . ?
C40 H31 1.00(4) . ?
C41 C42 1.368(7) . ?
C41 H32 0.99(5) . ?
C42 C43 1.376(7) . ?
C42 H33 0.94(6) . ?
C43 C44 1.405(5) . ?
C43 H34 0.86(4) . ?
C44 H35 0.95(4) . ?
C45 C50 1.384(4) . ?
C45 C46 1.397(4) . ?
C46 C47 1.387(4) . ?
C46 H36 0.98(3) . ?
C47 C48 1.386(4) . ?
C47 H37 0.99(3) . ?
C48 C49 1.380(4) . ?
C48 H38 0.89(4) . ?
C49 C50 1.395(4) . ?
C49 H39 0.97(3) . ?
C50 H40 0.91(3) . ?
C51 C52 1.537(4) . ?
C51 H41 1.00(3) . ?
C51 H42 0.97(3) . ?
C52 H43 0.96(3) . ?
C52 H44 0.89(3) . ?
C53 H45 0.9900 . ?
C53 H46 0.9900 . ?
C54 H47 0.9900 . ?
C54 H48 0.9900 . ?
C55 H49 0.9900 . ?
C55 H50 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
N2 Cu1 N1 81.74(8) . . ?
N2 Cu1 P1 130.23(6) . . ?
N1 Cu1 P1 119.13(6) . . ?
N2 Cu1 P2 119.27(6) . . ?
N1 Cu1 P2 119.31(6) . . ?
P1 Cu1 P2 90.70(2) . . ?
C33 P1 C27 99.23(11) . . ?
C33 P1 C51 105.44(12) . . ?
C27 P1 C51 104.79(11) . . ?
C33 P1 Cu1 119.27(8) . . ?
C27 P1 Cu1 124.14(8) . . ?
C51 P1 Cu1 102.05(8) . . ?
C39 P2 C45 100.98(11) . . ?
C39 P2 C52 106.27(13) . . ?
C45 P2 C52 105.97(12) . . ?
C39 P2 Cu1 122.41(9) . . ?
C45 P2 Cu1 116.01(8) . . ?
C52 P2 Cu1 103.96(8) . . ?
F1 P3 F5 91.49(18) . . ?
F1 P3 F4 92.73(18) . . ?
F5 P3 F4 90.59(18) . . ?
F1 P3 F3 91.26(17) . . ?
F5 P3 F3 176.79(19) . . ?
F4 P3 F3 90.9(2) . . ?
F1 P3 F6 88.82(16) . . ?
F5 P3 F6 89.24(16) . . ?
F4 P3 F6 178.45(18) . . ?
F3 P3 F6 89.18(18) . . ?
F1 P3 F2 176.06(18) . . ?
F5 P3 F2 89.67(18) . . ?
F4 P3 F2 91.02(17) . . ?
F3 P3 F2 87.48(18) . . ?
F6 P3 F2 87.43(15) . . ?
C1 N1 C11 118.5(2) . . ?
C1 N1 Cu1 129.56(16) . . ?
C11 N1 Cu1 111.99(15) . . ?
C10 N2 C12 118.8(2) . . ?
C10 N2 Cu1 128.23(16) . . ?
C12 N2 Cu1 112.88(15) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 C13 118.0(2) . . ?
C2 C1 C13 120.8(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H1 118.1(17) . . ?
C1 C2 H1 120.3(17) . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 C15 118.5(2) . . ?
C4 C3 C15 123.5(2) . . ?
C11 C4 C3 117.3(2) . . ?
C11 C4 C5 118.7(2) . . ?
C3 C4 C5 124.0(2) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H2 119.8(18) . . ?
C4 C5 H2 118.8(18) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H3 121.0(17) . . ?
C7 C6 H3 117.5(17) . . ?
C12 C7 C8 117.5(2) . . ?
C12 C7 C6 118.2(2) . . ?
C8 C7 C6 124.2(2) . . ?
C9 C8 C7 117.6(2) . . ?
C9 C8 C21 118.7(2) . . ?
C7 C8 C21 123.7(2) . . ?
C8 C9 C10 121.5(2) . . ?
C8 C9 H4 121(2) . . ?
C10 C9 H4 118(2) . . ?
N2 C10 C9 121.4(2) . . ?
N2 C10 C14 116.9(2) . . ?
C9 C10 C14 121.6(2) . . ?
N1 C11 C4 123.6(2) . . ?
N1 C11 C12 116.7(2) . . ?
C4 C11 C12 119.7(2) . . ?
N2 C12 C7 123.0(2) . . ?
N2 C12 C11 116.7(2) . . ?
C7 C12 C11 120.4(2) . . ?
C1 C13 H5 112(2) . . ?
C1 C13 H6 112(3) . . ?
H5 C13 H6 106(4) . . ?
C1 C13 H7 112(2) . . ?
H5 C13 H7 108(3) . . ?
H6 C13 H7 106(4) . . ?
C10 C14 H8 108(2) . . ?
C10 C14 H9 113.1(19) . . ?
H8 C14 H9 112(3) . . ?
C10 C14 H10 109(2) . . ?
H8 C14 H10 107(3) . . ?
H9 C14 H10 107(3) . . ?
C20 C15 C16 119.2(2) . . ?
C20 C15 C3 121.0(2) . . ?
C16 C15 C3 119.4(2) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H11 121.8(19) . . ?
C15 C16 H11 117.8(19) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H12 123(2) . . ?
C16 C17 H12 117(2) . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H13 115(3) . . ?
C19 C18 H13 124(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H14 127(3) . . ?
C20 C19 H14 113(3) . . ?
C15 C20 C19 119.9(3) . . ?
C15 C20 H15 120(2) . . ?
C19 C20 H15 120(2) . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 C8 120.1(2) . . ?
C26 C21 C8 120.7(2) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H16 119(2) . . ?
C23 C22 H16 121(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H17 120(2) . . ?
C22 C23 H17 120(2) . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H18 119(2) . . ?
C25 C24 H18 120(2) . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H19 120(2) . . ?
C26 C25 H19 120(2) . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H20 122(2) . . ?
C21 C26 H20 117(2) . . ?
C32 C27 C28 119.1(2) . . ?
C32 C27 P1 116.95(19) . . ?
C28 C27 P1 123.8(2) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H21 118(2) . . ?
C27 C28 H21 122(2) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H22 121(2) . . ?
C28 C29 H22 119(2) . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H23 116(2) . . ?
C31 C30 H23 123(2) . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H24 124.3(19) . . ?
C32 C31 H24 115.8(19) . . ?
C31 C32 C27 120.3(3) . . ?
C31 C32 H25 122(2) . . ?
C27 C32 H25 118(2) . . ?
C34 C33 C38 119.3(2) . . ?
C34 C33 P1 122.2(2) . . ?
C38 C33 P1 118.3(2) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H26 118(2) . . ?
C33 C34 H26 122(2) . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H27 121(2) . . ?
C34 C35 H27 119(2) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H28 123(3) . . ?
C35 C36 H28 117(3) . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H29 120(2) . . ?
C38 C37 H29 119(2) . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H30 121(2) . . ?
C33 C38 H30 119(2) . . ?
C44 C39 C40 119.8(3) . . ?
C44 C39 P2 123.4(2) . . ?
C40 C39 P2 116.8(2) . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H31 122(2) . . ?
C39 C40 H31 118(2) . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H32 117(3) . . ?
C40 C41 H32 122(3) . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H33 121(3) . . ?
C43 C42 H33 118(3) . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H34 126(3) . . ?
C44 C43 H34 113(3) . . ?
C39 C44 C43 118.9(4) . . ?
C39 C44 H35 119(2) . . ?
C43 C44 H35 122(2) . . ?
C50 C45 C46 119.0(2) . . ?
C50 C45 P2 124.6(2) . . ?
C46 C45 P2 116.38(19) . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H36 118.5(17) . . ?
C45 C46 H36 120.5(17) . . ?
C48 C47 C46 119.2(3) . . ?
C48 C47 H37 121.5(19) . . ?
C46 C47 H37 119.2(19) . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H38 120(2) . . ?
C47 C48 H38 120(2) . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H39 121(2) . . ?
C50 C49 H39 119(2) . . ?
C45 C50 C49 120.0(3) . . ?
C45 C50 H40 118(2) . . ?
C49 C50 H40 122(2) . . ?
C52 C51 P1 109.04(17) . . ?
C52 C51 H41 111.7(17) . . ?
P1 C51 H41 103.7(17) . . ?
C52 C51 H42 109.4(18) . . ?
P1 C51 H42 114.6(18) . . ?
H41 C51 H42 108(2) . . ?
C51 C52 P2 109.52(17) . . ?
C51 C52 H43 109.3(18) . . ?
P2 C52 H43 105.7(18) . . ?
C51 C52 H44 109(2) . . ?
P2 C52 H44 114(2) . . ?
H43 C52 H44 109(3) . . ?
Cl2 C53 Cl1 112.9(2) . . ?
Cl2 C53 H45 109.0 . . ?
Cl1 C53 H45 109.0 . . ?
Cl2 C53 H46 109.0 . . ?
Cl1 C53 H46 109.0 . . ?
H45 C53 H46 107.8 . . ?
Cl3 C54 Cl4 112.2(2) . . ?
Cl3 C54 H47 109.2 . . ?
Cl4 C54 H47 109.2 . . ?
Cl3 C54 H48 109.2 . . ?
Cl4 C54 H48 109.2 . . ?
H47 C54 H48 107.9 . . ?
Cl5 C55 Cl6 113.3(2) . . ?
Cl5 C55 H49 108.9 . . ?
Cl6 C55 H49 108.9 . . ?
Cl5 C55 H50 108.9 . . ?
Cl6 C55 H50 108.9 . . ?
H49 C55 H50 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 P1 C33 96.15(12) . . . . ?
N1 Cu1 P1 C33 -8.69(11) . . . . ?
P2 Cu1 P1 C33 -133.25(9) . . . . ?
N2 Cu1 P1 C27 -30.88(13) . . . . ?
N1 Cu1 P1 C27 -135.72(12) . . . . ?
P2 Cu1 P1 C27 99.73(10) . . . . ?
N2 Cu1 P1 C51 -148.27(11) . . . . ?
N1 Cu1 P1 C51 106.89(11) . . . . ?
P2 Cu1 P1 C51 -17.67(9) . . . . ?
N2 Cu1 P2 C39 11.18(13) . . . . ?
N1 Cu1 P2 C39 108.41(13) . . . . ?
P1 Cu1 P2 C39 -127.18(11) . . . . ?
N2 Cu1 P2 C45 -112.93(11) . . . . ?
N1 Cu1 P2 C45 -15.71(11) . . . . ?
P1 Cu1 P2 C45 108.71(9) . . . . ?
N2 Cu1 P2 C52 131.17(11) . . . . ?
N1 Cu1 P2 C52 -131.61(11) . . . . ?
P1 Cu1 P2 C52 -7.19(9) . . . . ?
N2 Cu1 N1 C1 -179.3(2) . . . . ?
P1 Cu1 N1 C1 -47.6(2) . . . . ?
P2 Cu1 N1 C1 61.7(2) . . . . ?
N2 Cu1 N1 C11 1.22(15) . . . . ?
P1 Cu1 N1 C11 133.00(14) . . . . ?
P2 Cu1 N1 C11 -117.80(14) . . . . ?
N1 Cu1 N2 C10 -179.2(2) . . . . ?
P1 Cu1 N2 C10 59.4(2) . . . . ?
P2 Cu1 N2 C10 -60.1(2) . . . . ?
N1 Cu1 N2 C12 -2.38(15) . . . . ?
P1 Cu1 N2 C12 -123.81(14) . . . . ?
P2 Cu1 N2 C12 116.68(14) . . . . ?
C11 N1 C1 C2 -0.7(3) . . . . ?
Cu1 N1 C1 C2 179.90(17) . . . . ?
C11 N1 C1 C13 178.1(2) . . . . ?
Cu1 N1 C1 C13 -1.3(3) . . . . ?
N1 C1 C2 C3 1.6(4) . . . . ?
C13 C1 C2 C3 -177.1(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C15 176.6(2) . . . . ?
C2 C3 C4 C11 0.4(3) . . . . ?
C15 C3 C4 C11 -177.5(2) . . . . ?
C2 C3 C4 C5 -177.8(2) . . . . ?
C15 C3 C4 C5 4.3(4) . . . . ?
C11 C4 C5 C6 3.5(4) . . . . ?
C3 C4 C5 C6 -178.2(2) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C12 -3.2(4) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C12 C7 C8 C9 -3.8(3) . . . . ?
C6 C7 C8 C9 174.0(2) . . . . ?
C12 C7 C8 C21 173.5(2) . . . . ?
C6 C7 C8 C21 -8.7(4) . . . . ?
C7 C8 C9 C10 3.4(4) . . . . ?
C21 C8 C9 C10 -174.1(2) . . . . ?
C12 N2 C10 C9 -1.4(3) . . . . ?
Cu1 N2 C10 C9 175.24(17) . . . . ?
C12 N2 C10 C14 -179.0(2) . . . . ?
Cu1 N2 C10 C14 -2.4(3) . . . . ?
C8 C9 C10 N2 -0.8(4) . . . . ?
C8 C9 C10 C14 176.8(2) . . . . ?
C1 N1 C11 C4 -0.4(3) . . . . ?
Cu1 N1 C11 C4 179.17(18) . . . . ?
C1 N1 C11 C12 -179.4(2) . . . . ?
Cu1 N1 C11 C12 0.1(2) . . . . ?
C3 C4 C11 N1 0.5(3) . . . . ?
C5 C4 C11 N1 178.8(2) . . . . ?
C3 C4 C11 C12 179.5(2) . . . . ?
C5 C4 C11 C12 -2.2(3) . . . . ?
C10 N2 C12 C7 0.8(3) . . . . ?
Cu1 N2 C12 C7 -176.29(18) . . . . ?
C10 N2 C12 C11 -179.7(2) . . . . ?
Cu1 N2 C12 C11 3.2(2) . . . . ?
C8 C7 C12 N2 1.8(3) . . . . ?
C6 C7 C12 N2 -176.1(2) . . . . ?
C8 C7 C12 C11 -177.6(2) . . . . ?
C6 C7 C12 C11 4.5(3) . . . . ?
N1 C11 C12 N2 -2.2(3) . . . . ?
C4 C11 C12 N2 178.7(2) . . . . ?
N1 C11 C12 C7 177.3(2) . . . . ?
C4 C11 C12 C7 -1.8(3) . . . . ?
C2 C3 C15 C20 -118.3(3) . . . . ?
C4 C3 C15 C20 59.6(3) . . . . ?
C2 C3 C15 C16 54.9(3) . . . . ?
C4 C3 C15 C16 -127.2(3) . . . . ?
C20 C15 C16 C17 0.4(4) . . . . ?
C3 C15 C16 C17 -172.9(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C3 C15 C20 C19 171.5(3) . . . . ?
C18 C19 C20 C15 2.1(5) . . . . ?
C9 C8 C21 C22 -49.1(3) . . . . ?
C7 C8 C21 C22 133.6(3) . . . . ?
C9 C8 C21 C26 125.5(3) . . . . ?
C7 C8 C21 C26 -51.8(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C8 C21 C22 C23 174.4(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
C8 C21 C26 C25 -173.9(2) . . . . ?
C33 P1 C27 C32 -71.2(2) . . . . ?
C51 P1 C27 C32 180.00(19) . . . . ?
Cu1 P1 C27 C32 63.9(2) . . . . ?
C33 P1 C27 C28 103.7(2) . . . . ?
C51 P1 C27 C28 -5.1(2) . . . . ?
Cu1 P1 C27 C28 -121.2(2) . . . . ?
C32 C27 C28 C29 2.5(4) . . . . ?
P1 C27 C28 C29 -172.3(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -1.6(4) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C31 C32 C27 1.3(4) . . . . ?
C28 C27 C32 C31 -3.1(4) . . . . ?
P1 C27 C32 C31 172.1(2) . . . . ?
C27 P1 C33 C34 -71.7(2) . . . . ?
C51 P1 C33 C34 36.5(2) . . . . ?
Cu1 P1 C33 C34 150.30(19) . . . . ?
C27 P1 C33 C38 103.8(2) . . . . ?
C51 P1 C33 C38 -148.0(2) . . . . ?
Cu1 P1 C33 C38 -34.2(2) . . . . ?
C38 C33 C34 C35 -0.8(4) . . . . ?
P1 C33 C34 C35 174.7(2) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 C33 -1.2(4) . . . . ?
C34 C33 C38 C37 1.7(4) . . . . ?
P1 C33 C38 C37 -173.9(2) . . . . ?
C45 P2 C39 C44 -91.9(2) . . . . ?
C52 P2 C39 C44 18.5(3) . . . . ?
Cu1 P2 C39 C44 137.4(2) . . . . ?
C45 P2 C39 C40 84.8(2) . . . . ?
C52 P2 C39 C40 -164.8(2) . . . . ?
Cu1 P2 C39 C40 -45.9(2) . . . . ?
C44 C39 C40 C41 3.1(4) . . . . ?
P2 C39 C40 C41 -173.8(2) . . . . ?
C39 C40 C41 C42 -2.1(5) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C42 C43 C44 2.1(5) . . . . ?
C40 C39 C44 C43 -1.5(4) . . . . ?
P2 C39 C44 C43 175.2(2) . . . . ?
C42 C43 C44 C39 -1.1(5) . . . . ?
C39 P2 C45 C50 108.5(2) . . . . ?
C52 P2 C45 C50 -2.2(2) . . . . ?
Cu1 P2 C45 C50 -116.9(2) . . . . ?
C39 P2 C45 C46 -71.8(2) . . . . ?
C52 P2 C45 C46 177.60(19) . . . . ?
Cu1 P2 C45 C46 62.8(2) . . . . ?
C50 C45 C46 C47 -3.5(4) . . . . ?
P2 C45 C46 C47 176.7(2) . . . . ?
C45 C46 C47 C48 1.9(4) . . . . ?
C46 C47 C48 C49 1.2(5) . . . . ?
C47 C48 C49 C50 -2.5(5) . . . . ?
C46 C45 C50 C49 2.1(4) . . . . ?
P2 C45 C50 C49 -178.1(2) . . . . ?
C48 C49 C50 C45 0.8(4) . . . . ?
C33 P1 C51 C52 170.72(17) . . . . ?
C27 P1 C51 C52 -85.10(18) . . . . ?
Cu1 P1 C51 C52 45.44(18) . . . . ?
P1 C51 C52 P2 -55.2(2) . . . . ?
C39 P2 C52 C51 167.65(17) . . . . ?
C45 P2 C52 C51 -85.50(19) . . . . ?
Cu1 P2 C52 C51 37.26(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_auto
_database_code_depnum_ccdc_archive 'CCDC 993068'
_audit_update_record             
;
2014-03-22 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_date             2014-02-11T16:23:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C113 H106 Cl10 Cu2 F12 N4 P6'
_chemical_formula_analytical     ?
_chemical_formula_weight         2415.42

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   P-1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.540(6)
_cell_length_b                   15.710(6)
_cell_length_c                   15.917(7)
_cell_angle_alpha                73.22(2)
_cell_angle_beta                 69.57(2)
_cell_angle_gamma                67.497(19)
_cell_volume                     2884(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6568
_cell_measurement_theta_min      3.0222
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1238
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8874
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26824
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process 'Lp corrections applied'

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_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.
;
_reflns_number_total             12271
_reflns_number_gt                9917
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2448
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_number_reflns         12271
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1137P)²+8.1939P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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 0 '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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    
;
        ????
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.97694(4) 0.28655(4) 0.85198(4) 0.02374(17) Uani d . 1 . . Cu
P1 0.84605(10) 0.24202(8) 0.83379(8) 0.0236(3) Uani d . 1 . . P
P2 1.01867(9) 0.23983(8) 0.98925(8) 0.0234(3) Uani d . 1 . . P
P3 0.56468(19) 0.16191(16) 0.21105(15) 0.0667(5) Uani d . 1 . . P
Cl1 0.3950(2) 0.95413(16) 0.0931(3) 0.1149(11) Uani d . 1 . . Cl
Cl3 0.6558(5) 0.9102(4) 0.5224(3) 0.219(3) Uani d . 1 . . Cl
Cl4 0.7879(3) 1.0286(2) 0.4503(2) 0.1277(13) Uani d . 1 . . Cl
Cl2 0.4640(3) 0.8834(2) 0.2604(3) 0.1382(13) Uani d . 1 . . Cl
N2 0.9509(3) 0.4333(3) 0.8101(2) 0.0229(8) Uani d . 1 . . N
N1 1.1196(3) 0.2860(3) 0.7451(3) 0.0263(8) Uani d . 1 . . N
C11 0.9530(4) 0.6207(3) 0.7380(3) 0.0261(9) Uani d . 1 . . C
C14 0.7688(4) 0.4864(3) 0.9175(3) 0.0289(10) Uani d . 1 . . C
H14A 0.781 0.4188 0.9347 0.043 Uiso calc R 1 . . H
H14B 0.7005 0.5173 0.8978 0.043 Uiso calc R 1 . . H
H14C 0.7618 0.511 0.97 0.043 Uiso calc R 1 . . H
C6 1.1314(4) 0.3739(3) 0.7089(3) 0.0239(9) Uani d . 1 . . C
C22 0.8572(4) 0.7913(3) 0.6889(3) 0.0329(11) Uani d . 1 . . C
H22 0.7968 0.7758 0.687 0.039 Uiso calc R 1 . . H
C13 0.8653(4) 0.5051(3) 0.8408(3) 0.0252(9) Uani d . 1 . . C
C21 0.9510(4) 0.7204(3) 0.7097(3) 0.0285(10) Uani d . 1 . . C
C26 1.0398(4) 0.7448(3) 0.7118(3) 0.0297(10) Uani d . 1 . . C
H26 1.1039 0.6968 0.7252 0.036 Uiso calc R 1 . . H
C15 1.4295(4) 0.3155(4) 0.5581(4) 0.0375(12) Uani d . 1 . . C
C27 0.8641(4) 0.2180(3) 0.7221(3) 0.0305(10) Uani d . 1 . . C
C12 0.8640(4) 0.5987(3) 0.8051(3) 0.0268(10) Uani d . 1 . . C
H12 0.8005 0.6479 0.8276 0.032 Uiso calc R 1 . . H
C39 1.1535(4) 0.2390(3) 0.9933(3) 0.0268(10) Uani d . 1 . . C
C5 1.2286(4) 0.3881(3) 0.6445(3) 0.0274(10) Uani d . 1 . . C
C51 0.8194(4) 0.1359(3) 0.9128(3) 0.0262(9) Uani d . 1 . . C
H51A 0.8052 0.1431 0.9761 0.031 Uiso calc R 1 . . H
H51B 0.7518 0.1297 0.9075 0.031 Uiso calc R 1 . . H
C44 1.1866(4) 0.2043(3) 1.0744(4) 0.0309(10) Uani d . 1 . . C
H44 1.1393 0.1808 1.1286 0.037 Uiso calc R 1 . . H
C33 0.7062(4) 0.3289(3) 0.8543(4) 0.0315(11) Uani d . 1 . . C
C45 0.9194(4) 0.3216(3) 1.0654(3) 0.0261(9) Uani d . 1 . . C
C37 0.5307(4) 0.3943(4) 0.9587(5) 0.0452(14) Uani d . 1 . . C
H37 0.4808 0.392 1.018 0.054 Uiso calc R 1 . . H
C53 1.0053(4) 0.1271(3) 1.0626(3) 0.0265(10) Uani d . 1 . . C
H53A 0.9955 0.1306 1.1263 0.032 Uiso calc R 1 . . H
H53B 0.937 0.1194 1.0605 0.032 Uiso calc R 1 . . H
C52 0.9160(4) 0.0470(3) 0.8936(3) 0.0280(10) Uani d . 1 . . C
H52A 0.9846 0.0548 0.895 0.034 Uiso calc R 1 . . H
H52B 0.9272 0.0377 0.8316 0.034 Uiso calc R 1 . . H
C43 1.2893(4) 0.2047(3) 1.0753(4) 0.0344(11) Uani d . 1 . . C
H43 1.3116 0.1804 1.1301 0.041 Uiso calc R 1 . . H
C3 1.3044(4) 0.2211(3) 0.6545(4) 0.0354(12) Uani d . 1 . . C
H3 1.3627 0.1669 0.6361 0.043 Uiso calc R 1 . . H
C8 1.1408(4) 0.5572(3) 0.6313(3) 0.0296(10) Uani d . 1 . . C
H8 1.1428 0.6187 0.6017 0.035 Uiso calc R 1 . . H
C49 0.7386(4) 0.3741(4) 1.1713(4) 0.0370(12) Uani d . 1 . . C
H49 0.6697 0.3647 1.207 0.044 Uiso calc R 1 . . H
F5 0.5667(6) 0.2647(4) 0.1706(5) 0.124(2) Uani d . 1 . . F
C50 0.8164(4) 0.3095(3) 1.1179(3) 0.0305(10) Uani d . 1 . . C
H50 0.7999 0.2563 1.1167 0.037 Uiso calc R 1 . . H
C48 0.7610(4) 0.4530(4) 1.1728(4) 0.0387(12) Uani d . 1 . . C
H48 0.7076 0.4973 1.2094 0.046 Uiso calc R 1 . . H
C54 1.1031(4) 0.0395(3) 1.0377(3) 0.0275(10) Uani d . 1 . . C
H54A 1.1107 0.032 0.9759 0.033 Uiso calc R 1 . . H
H54B 1.1727 0.0467 1.0374 0.033 Uiso calc R 1 . . H
C9 1.0384(4) 0.4525(3) 0.7418(3) 0.0223(9) Uani d . 1 . . C
C10 1.0441(4) 0.5450(3) 0.7033(3) 0.0254(9) Uani d . 1 . . C
C28 0.7873(5) 0.1883(4) 0.7081(4) 0.0418(13) Uani d . 1 . . C
H28 0.7243 0.1803 0.7565 0.05 Uiso calc R 1 . . H
C4 1.3196(4) 0.3080(4) 0.6193(3) 0.0334(11) Uani d . 1 . . C
C2 1.2036(4) 0.2111(3) 0.7176(3) 0.0331(11) Uani d . 1 . . C
C29 0.8037(6) 0.1702(4) 0.6221(4) 0.0518(16) Uani d . 1 . . C
H29 0.7514 0.1502 0.6123 0.062 Uiso calc R 1 . . H
C46 0.9411(4) 0.4012(3) 1.0676(3) 0.0293(10) Uani d . 1 . . C
H46 1.0103 0.4105 1.0327 0.035 Uiso calc R 1 . . H
C47 0.8628(4) 0.4666(3) 1.1202(3) 0.0337(11) Uani d . 1 . . C
H47 0.8782 0.5207 1.1206 0.04 Uiso calc R 1 . . H
C25 1.0353(5) 0.8381(4) 0.6946(3) 0.0365(12) Uani d . 1 . . C
H25 1.0953 0.8539 0.6967 0.044 Uiso calc R 1 . . H
C32 0.9553(5) 0.2289(4) 0.6505(4) 0.0466(14) Uani d . 1 . . C
H32 1.0079 0.2497 0.6589 0.056 Uiso calc R 1 . . H
C36 0.5023(5) 0.4664(5) 0.8895(5) 0.0567(18) Uani d . 1 . . C
H36 0.4319 0.5132 0.9014 0.068 Uiso calc R 1 . . H
C34 0.6763(5) 0.4015(4) 0.7856(4) 0.0473(15) Uani d . 1 . . C
H34 0.7253 0.404 0.726 0.057 Uiso calc R 1 . . H
C19 1.5935(5) 0.3594(5) 0.5282(5) 0.0577(18) Uani d . 1 . . C
H19 1.6339 0.3862 0.5455 0.069 Uiso calc R 1 . . H
C42 1.3596(4) 0.2399(4) 0.9970(4) 0.0392(12) Uani d . 1 . . C
H42 1.4291 0.2401 0.9984 0.047 Uiso calc R 1 . . H
C24 0.9406(5) 0.9086(4) 0.6740(4) 0.0441(14) Uani d . 1 . . C
H24 0.9366 0.9725 0.6622 0.053 Uiso calc R 1 . . H
C35 0.5730(6) 0.4722(5) 0.8038(5) 0.0609(19) Uani d . 1 . . C
H35 0.5527 0.5233 0.757 0.073 Uiso calc R 1 . . H
C40 1.2246(4) 0.2734(4) 0.9152(4) 0.0368(12) Uani d . 1 . . C
H40 1.2037 0.2965 0.8597 0.044 Uiso calc R 1 . . H
C16 1.4777(5) 0.2774(4) 0.4798(4) 0.0495(15) Uani d . 1 . . C
H16 1.4396 0.2477 0.4633 0.059 Uiso calc R 1 . . H
C23 0.8531(5) 0.8856(4) 0.6709(4) 0.0425(13) Uani d . 1 . . C
H23 0.7897 0.9338 0.6565 0.051 Uiso calc R 1 . . H
C41 1.3269(5) 0.2746(4) 0.9175(4) 0.0453(14) Uani d . 1 . . C
H41 1.3739 0.2994 0.8639 0.054 Uiso calc R 1 . . H
C1 1.1899(5) 0.1164(3) 0.7583(4) 0.0436(14) Uani d . 1 . . C
H1A 1.1151 0.1232 0.7995 0.065 Uiso calc R 1 . . H
H1B 1.245 0.0792 0.7925 0.065 Uiso calc R 1 . . H
H1C 1.2006 0.0846 0.7096 0.065 Uiso calc R 1 . . H
C38 0.6334(4) 0.3245(4) 0.9414(4) 0.0358(12) Uani d . 1 . . C
H38 0.6534 0.2741 0.9888 0.043 Uiso calc R 1 . . H
C20 1.4880(5) 0.3558(4) 0.5838(4) 0.0467(14) Uani d . 1 . . C
H20 1.4566 0.3807 0.6385 0.056 Uiso calc R 1 . . H
F1 0.5716(5) 0.0609(5) 0.2659(6) 0.152(3) Uani d . 1 . . F
C100 0.4841(9) 0.9533(7) 0.1534(12) 0.141(6) Uani d . 1 . . C
H10A 0.5623 0.9298 0.118 0.17 Uiso calc R 1 . . H
H10B 0.4696 1.0181 0.1601 0.17 Uiso calc R 1 . . H
C30 0.8951(7) 0.1812(5) 0.5518(4) 0.0596(19) Uani d . 1 . . C
H30 0.9052 0.1692 0.4937 0.072 Uiso calc R 1 . . H
C7 1.2289(4) 0.4824(3) 0.6053(3) 0.0302(10) Uani d . 1 . . C
H7 1.2928 0.4928 0.5597 0.036 Uiso calc R 1 . . H
C17 1.5828(6) 0.2823(5) 0.4241(5) 0.0621(19) Uani d . 1 . . C
H17 1.6152 0.2568 0.3697 0.075 Uiso calc R 1 . . H
F2 0.6880(7) 0.1415(6) 0.1962(15) 0.352(12) Uani d . 1 . . F
F6 0.4486(7) 0.1729(7) 0.2108(8) 0.197(4) Uani d . 1 . . F
C18 1.6380(5) 0.3242(5) 0.4491(5) 0.065(2) Uani d . 1 . . C
H18 1.7081 0.3289 0.4108 0.078 Uiso calc R 1 . . H
F3 0.5212(14) 0.1871(10) 0.3041(6) 0.260(7) Uani d . 1 . . F
C101 0.6544(8) 1.0208(7) 0.4764(9) 0.105(3) Uani d . 1 . . C
H10C 0.6019 1.0628 0.5198 0.126 Uiso calc R 1 . . H
H10D 0.6293 1.0409 0.4202 0.126 Uiso calc R 1 . . H
F4 0.5998(13) 0.1286(8) 0.1214(6) 0.253(7) Uani d . 1 . . F
C31 0.9702(7) 0.2091(5) 0.5656(4) 0.0620(19) Uani d . 1 . . C
H31 1.0337 0.2154 0.5172 0.074 Uiso calc R 1 . . H
C102 0.1145(17) 0.3979(10) 0.4619(12) 0.068(5) Uani d P 0.5 . . C
H10E 0.0709 0.371 0.4443 0.082 Uiso calc PR 0.5 . . H
H10F 0.1239 0.364 0.523 0.082 Uiso calc PR 0.5 . . H
Cl6 0.0597(15) 0.494(2) 0.4634(16) 0.305(17) Uani d P 0.5 . . Cl
Cl5 0.2211(17) 0.3893(8) 0.3964(11) 0.282(10) Uani d P 0.5 . . Cl



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

# 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.080(4) ?
Cu1 N2 . 2.130(4) ?
Cu1 P1 . 2.2669(15) ?
Cu1 P2 . 2.2915(16) ?
P1 C27 . 1.837(5) ?
P1 C33 . 1.844(5) ?
P1 C51 . 1.850(5) ?
P2 C45 . 1.834(5) ?
P2 C39 . 1.844(5) ?
P2 C53 . 1.854(5) ?
P3 F3 . 1.499(9) ?
P3 F6 . 1.516(7) ?
P3 F2 . 1.518(8) ?
P3 F4 . 1.518(8) ?
P3 F1 . 1.560(7) ?
P3 F5 . 1.564(6) ?
Cl1 C100 . 1.779(11) ?
Cl3 C101 . 1.676(11) ?
Cl4 C101 . 1.751(9) ?
Cl2 C100 . 1.733(15) ?
N2 C13 . 1.333(6) ?
N2 C9 . 1.364(6) ?
N1 C2 . 1.340(6) ?
N1 C6 . 1.382(6) ?
C11 C12 . 1.385(7) ?
C11 C10 . 1.422(6) ?
C11 C21 . 1.492(6) ?
C14 C13 . 1.503(6) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C6 C5 . 1.408(6) ?
C6 C9 . 1.452(6) ?
C22 C21 . 1.400(7) ?
C22 C23 . 1.408(7) ?
C22 H22 . 0.95 ?
C13 C12 . 1.409(6) ?
C21 C26 . 1.408(7) ?
C26 C25 . 1.392(7) ?
C26 H26 . 0.95 ?
C15 C16 . 1.379(8) ?
C15 C20 . 1.398(9) ?
C15 C4 . 1.494(7) ?
C27 C32 . 1.386(8) ?
C27 C28 . 1.394(8) ?
C12 H12 . 0.95 ?
C39 C40 . 1.394(7) ?
C39 C44 . 1.405(7) ?
C5 C4 . 1.422(7) ?
C5 C7 . 1.433(7) ?
C51 C52 . 1.524(6) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C44 C43 . 1.397(7) ?
C44 H44 . 0.95 ?
C33 C34 . 1.377(8) ?
C33 C38 . 1.393(7) ?
C45 C46 . 1.402(7) ?
C45 C50 . 1.407(7) ?
C37 C36 . 1.373(9) ?
C37 C38 . 1.398(7) ?
C37 H37 . 0.95 ?
C53 C54 . 1.536(6) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C52 C54 2_757 1.524(6) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C43 C42 . 1.394(8) ?
C43 H43 . 0.95 ?
C3 C4 . 1.383(7) ?
C3 C2 . 1.418(7) ?
C3 H3 . 0.95 ?
C8 C7 . 1.357(7) ?
C8 C10 . 1.442(7) ?
C8 H8 . 0.95 ?
C49 C50 . 1.385(7) ?
C49 C48 . 1.392(8) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?
C48 C47 . 1.401(8) ?
C48 H48 . 0.95 ?
C54 C52 2_757 1.524(6) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C9 C10 . 1.426(6) ?
C28 C29 . 1.402(8) ?
C28 H28 . 0.95 ?
C2 C1 . 1.496(7) ?
C29 C30 . 1.378(10) ?
C29 H29 . 0.95 ?
C46 C47 . 1.387(7) ?
C46 H46 . 0.95 ?
C47 H47 . 0.95 ?
C25 C24 . 1.405(8) ?
C25 H25 . 0.95 ?
C32 C31 . 1.404(8) ?
C32 H32 . 0.95 ?
C36 C35 . 1.367(10) ?
C36 H36 . 0.95 ?
C34 C35 . 1.410(8) ?
C34 H34 . 0.95 ?
C19 C18 . 1.368(10) ?
C19 C20 . 1.407(8) ?
C19 H19 . 0.95 ?
C42 C41 . 1.380(8) ?
C42 H42 . 0.95 ?
C24 C23 . 1.384(9) ?
C24 H24 . 0.95 ?
C35 H35 . 0.95 ?
C40 C41 . 1.405(8) ?
C40 H40 . 0.95 ?
C16 C17 . 1.407(8) ?
C16 H16 . 0.95 ?
C23 H23 . 0.95 ?
C41 H41 . 0.95 ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C38 H38 . 0.95 ?
C20 H20 . 0.95 ?
C100 H10A . 0.99 ?
C100 H10B . 0.99 ?
C30 C31 . 1.351(11) ?
C30 H30 . 0.95 ?
C7 H7 . 0.95 ?
C17 C18 . 1.373(11) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C101 H10C . 0.99 ?
C101 H10D . 0.99 ?
C31 H31 . 0.95 ?
C102 Cl6 . 1.40(3) ?
C102 Cl5 . 1.44(2) ?
C102 H10E . 0.99 ?
C102 H10F . 0.99 ?
Cl6 Cl6 2_566 1.61(4) ?
Cl6 Cl5 . 2.29(3) ?

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 80.03(14) . . ?
N1 Cu1 P1 118.27(12) . . ?
N2 Cu1 P1 112.84(11) . . ?
N1 Cu1 P2 110.54(12) . . ?
N2 Cu1 P2 108.57(11) . . ?
P1 Cu1 P2 119.57(5) . . ?
C27 P1 C33 101.8(2) . . ?
C27 P1 C51 102.7(2) . . ?
C33 P1 C51 101.8(2) . . ?
C27 P1 Cu1 118.71(18) . . ?
C33 P1 Cu1 113.95(16) . . ?
C51 P1 Cu1 115.62(16) . . ?
C45 P2 C39 102.4(2) . . ?
C45 P2 C53 100.3(2) . . ?
C39 P2 C53 102.9(2) . . ?
C45 P2 Cu1 109.00(15) . . ?
C39 P2 Cu1 119.04(16) . . ?
C53 P2 Cu1 120.33(16) . . ?
F3 P3 F6 90.7(8) . . ?
F3 P3 F2 99.8(10) . . ?
F6 P3 F2 169.2(9) . . ?
F3 P3 F4 172.9(6) . . ?
F6 P3 F4 84.4(7) . . ?
F2 P3 F4 84.9(10) . . ?
F3 P3 F1 83.3(6) . . ?
F6 P3 F1 87.5(5) . . ?
F2 P3 F1 90.9(5) . . ?
F4 P3 F1 91.4(5) . . ?
F3 P3 F5 88.2(5) . . ?
F6 P3 F5 100.0(5) . . ?
F2 P3 F5 83.2(4) . . ?
F4 P3 F5 97.6(5) . . ?
F1 P3 F5 168.8(5) . . ?
C13 N2 C9 118.0(4) . . ?
C13 N2 Cu1 130.1(3) . . ?
C9 N2 Cu1 111.9(3) . . ?
C2 N1 C6 118.8(4) . . ?
C2 N1 Cu1 127.3(3) . . ?
C6 N1 Cu1 113.3(3) . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 C21 119.0(4) . . ?
C10 C11 C21 123.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C6 C5 122.7(4) . . ?
N1 C6 C9 116.6(4) . . ?
C5 C6 C9 120.8(4) . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N2 C13 C12 121.8(4) . . ?
N2 C13 C14 119.4(4) . . ?
C12 C13 C14 118.7(4) . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 C11 120.6(5) . . ?
C26 C21 C11 119.9(4) . . ?
C25 C26 C21 121.1(5) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C16 C15 C20 119.4(5) . . ?
C16 C15 C4 120.9(5) . . ?
C20 C15 C4 119.5(5) . . ?
C32 C27 C28 119.1(5) . . ?
C32 C27 P1 120.0(4) . . ?
C28 C27 P1 120.9(4) . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C40 C39 C44 118.7(4) . . ?
C40 C39 P2 120.1(4) . . ?
C44 C39 P2 121.3(4) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C7 118.3(4) . . ?
C4 C5 C7 123.5(4) . . ?
C52 C51 P1 112.6(3) . . ?
C52 C51 H51A 109.1 . . ?
P1 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
P1 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C43 C44 C39 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.1 . . ?
C34 C33 C38 119.9(5) . . ?
C34 C33 P1 120.3(4) . . ?
C38 C33 P1 119.7(4) . . ?
C46 C45 C50 118.4(4) . . ?
C46 C45 P2 120.8(4) . . ?
C50 C45 P2 120.7(4) . . ?
C36 C37 C38 119.6(6) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C54 C53 P2 115.7(3) . . ?
C54 C53 H53A 108.3 . . ?
P2 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
P2 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C51 C52 C54 112.5(4) . 2_757 ?
C51 C52 H52A 109.1 . . ?
C54 C52 H52A 109.1 2_757 . ?
C51 C52 H52B 109.1 . . ?
C54 C52 H52B 109.1 2_757 . ?
H52A C52 H52B 107.8 . . ?
C42 C43 C44 121.1(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C7 C8 C10 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C10 C8 H8 119.5 . . ?
C50 C49 C48 120.2(5) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C45 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C52 C54 C53 110.1(4) 2_757 . ?
C52 C54 H54A 109.6 2_757 . ?
C53 C54 H54A 109.6 . . ?
C52 C54 H54B 109.6 2_757 . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
N2 C9 C10 123.5(4) . . ?
N2 C9 C6 117.7(4) . . ?
C10 C9 C6 118.8(4) . . ?
C11 C10 C9 117.7(4) . . ?
C11 C10 C8 123.5(4) . . ?
C9 C10 C8 118.8(4) . . ?
C27 C28 C29 119.4(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C15 120.1(4) . . ?
C5 C4 C15 122.1(4) . . ?
N1 C2 C3 120.8(4) . . ?
N1 C2 C1 118.1(4) . . ?
C3 C2 C1 121.0(4) . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C47 C46 C45 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120 . . ?
C48 C47 H47 120 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C32 C31 120.1(6) . . ?
C27 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C35 C36 C37 121.5(6) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C18 C19 C20 120.0(7) . . ?
C18 C19 H19 120 . . ?
C20 C19 H19 120 . . ?
C41 C42 C43 119.1(5) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C36 C35 C34 119.2(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C39 C40 C41 120.8(5) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C38 C37 119.8(5) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C15 C20 C19 119.6(6) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
Cl2 C100 Cl1 111.5(6) . . ?
Cl2 C100 H10A 109.3 . . ?
Cl1 C100 H10A 109.3 . . ?
Cl2 C100 H10B 109.3 . . ?
Cl1 C100 H10B 109.3 . . ?
H10A C100 H10B 108 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C8 C7 C5 122.0(4) . . ?
C8 C7 H7 119 . . ?
C5 C7 H7 119 . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
Cl3 C101 Cl4 109.7(6) . . ?
Cl3 C101 H10C 109.7 . . ?
Cl4 C101 H10C 109.7 . . ?
Cl3 C101 H10D 109.7 . . ?
Cl4 C101 H10D 109.7 . . ?
H10C C101 H10D 108.2 . . ?
C30 C31 C32 120.8(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
Cl6 C102 Cl5 107.3(15) . . ?
Cl6 C102 H10E 110.2 . . ?
Cl5 C102 H10E 110.2 . . ?
Cl6 C102 H10F 110.2 . . ?
Cl5 C102 H10F 110.2 . . ?
H10E C102 H10F 108.5 . . ?
C102 Cl6 Cl6 109(3) . 2_566 ?
C102 Cl6 Cl5 36.8(10) . . ?
Cl6 Cl6 Cl5 146(3) 2_566 . ?
C102 Cl5 Cl6 35.8(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
N1 Cu1 P1 C27 -5.8(2) . . . . ?
N2 Cu1 P1 C27 85.0(2) . . . . ?
P2 Cu1 P1 C27 -145.50(17) . . . . ?
N1 Cu1 P1 C33 -125.6(2) . . . . ?
N2 Cu1 P1 C33 -34.9(2) . . . . ?
P2 Cu1 P1 C33 94.64(19) . . . . ?
N1 Cu1 P1 C51 117.0(2) . . . . ?
N2 Cu1 P1 C51 -152.28(19) . . . . ?
P2 Cu1 P1 C51 -22.76(17) . . . . ?
N1 Cu1 P2 C45 132.9(2) . . . . ?
N2 Cu1 P2 C45 46.8(2) . . . . ?
P1 Cu1 P2 C45 -84.58(17) . . . . ?
N1 Cu1 P2 C39 16.1(2) . . . . ?
N2 Cu1 P2 C39 -70.0(2) . . . . ?
P1 Cu1 P2 C39 158.61(16) . . . . ?
N1 Cu1 P2 C53 -112.3(2) . . . . ?
N2 Cu1 P2 C53 161.6(2) . . . . ?
P1 Cu1 P2 C53 30.22(19) . . . . ?
N1 Cu1 N2 C13 177.3(4) . . . . ?
P1 Cu1 N2 C13 60.7(4) . . . . ?
P2 Cu1 N2 C13 -74.3(4) . . . . ?
N1 Cu1 N2 C9 -3.4(3) . . . . ?
P1 Cu1 N2 C9 -120.0(3) . . . . ?
P2 Cu1 N2 C9 105.1(3) . . . . ?
N2 Cu1 N1 C2 176.8(4) . . . . ?
P1 Cu1 N1 C2 -72.5(4) . . . . ?
P2 Cu1 N1 C2 70.6(4) . . . . ?
N2 Cu1 N1 C6 5.9(3) . . . . ?
P1 Cu1 N1 C6 116.6(3) . . . . ?
P2 Cu1 N1 C6 -100.3(3) . . . . ?
C2 N1 C6 C5 -0.3(7) . . . . ?
Cu1 N1 C6 C5 171.4(4) . . . . ?
C2 N1 C6 C9 -179.3(4) . . . . ?
Cu1 N1 C6 C9 -7.6(5) . . . . ?
C9 N2 C13 C12 -0.4(7) . . . . ?
Cu1 N2 C13 C12 178.8(3) . . . . ?
C9 N2 C13 C14 -178.6(4) . . . . ?
Cu1 N2 C13 C14 0.7(6) . . . . ?
C23 C22 C21 C26 -0.3(7) . . . . ?
C23 C22 C21 C11 173.9(4) . . . . ?
C12 C11 C21 C22 -48.6(6) . . . . ?
C10 C11 C21 C22 134.7(5) . . . . ?
C12 C11 C21 C26 125.7(5) . . . . ?
C10 C11 C21 C26 -51.1(6) . . . . ?
C22 C21 C26 C25 0.8(7) . . . . ?
C11 C21 C26 C25 -173.5(4) . . . . ?
C33 P1 C27 C32 124.7(4) . . . . ?
C51 P1 C27 C32 -130.2(4) . . . . ?
Cu1 P1 C27 C32 -1.2(5) . . . . ?
C33 P1 C27 C28 -55.6(4) . . . . ?
C51 P1 C27 C28 49.5(4) . . . . ?
Cu1 P1 C27 C28 178.5(3) . . . . ?
C10 C11 C12 C13 3.0(7) . . . . ?
C21 C11 C12 C13 -174.0(4) . . . . ?
N2 C13 C12 C11 -1.9(7) . . . . ?
C14 C13 C12 C11 176.2(4) . . . . ?
C45 P2 C39 C40 -115.1(4) . . . . ?
C53 P2 C39 C40 141.2(4) . . . . ?
Cu1 P2 C39 C40 5.1(5) . . . . ?
C45 P2 C39 C44 64.6(4) . . . . ?
C53 P2 C39 C44 -39.1(4) . . . . ?
Cu1 P2 C39 C44 -175.2(3) . . . . ?
N1 C6 C5 C4 -3.0(7) . . . . ?
C9 C6 C5 C4 175.9(4) . . . . ?
N1 C6 C5 C7 174.7(4) . . . . ?
C9 C6 C5 C7 -6.4(7) . . . . ?
C27 P1 C51 C52 61.1(4) . . . . ?
C33 P1 C51 C52 166.2(3) . . . . ?
Cu1 P1 C51 C52 -69.8(4) . . . . ?
C40 C39 C44 C43 -0.3(7) . . . . ?
P2 C39 C44 C43 180.0(4) . . . . ?
C27 P1 C33 C34 -44.3(5) . . . . ?
C51 P1 C33 C34 -150.1(5) . . . . ?
Cu1 P1 C33 C34 84.7(5) . . . . ?
C27 P1 C33 C38 140.1(4) . . . . ?
C51 P1 C33 C38 34.2(4) . . . . ?
Cu1 P1 C33 C38 -90.9(4) . . . . ?
C39 P2 C45 C46 37.2(4) . . . . ?
C53 P2 C45 C46 143.0(4) . . . . ?
Cu1 P2 C45 C46 -89.8(4) . . . . ?
C39 P2 C45 C50 -147.5(4) . . . . ?
C53 P2 C45 C50 -41.7(4) . . . . ?
Cu1 P2 C45 C50 85.5(4) . . . . ?
C45 P2 C53 C54 -159.2(3) . . . . ?
C39 P2 C53 C54 -53.8(4) . . . . ?
Cu1 P2 C53 C54 81.6(4) . . . . ?
P1 C51 C52 C54 176.5(3) . . . 2_757 ?
C39 C44 C43 C42 0.8(7) . . . . ?
C48 C49 C50 C45 0.8(8) . . . . ?
C46 C45 C50 C49 -0.7(7) . . . . ?
P2 C45 C50 C49 -176.1(4) . . . . ?
C50 C49 C48 C47 -0.1(8) . . . . ?
P2 C53 C54 C52 176.9(3) . . . 2_757 ?
C13 N2 C9 C10 1.6(7) . . . . ?
Cu1 N2 C9 C10 -177.8(3) . . . . ?
C13 N2 C9 C6 179.8(4) . . . . ?
Cu1 N2 C9 C6 0.4(5) . . . . ?
N1 C6 C9 N2 4.8(6) . . . . ?
C5 C6 C9 N2 -174.2(4) . . . . ?
N1 C6 C9 C10 -176.9(4) . . . . ?
C5 C6 C9 C10 4.2(7) . . . . ?
C12 C11 C10 C9 -1.8(6) . . . . ?
C21 C11 C10 C9 175.0(4) . . . . ?
C12 C11 C10 C8 177.9(4) . . . . ?
C21 C11 C10 C8 -5.3(7) . . . . ?
N2 C9 C10 C11 -0.4(7) . . . . ?
C6 C9 C10 C11 -178.7(4) . . . . ?
N2 C9 C10 C8 179.9(4) . . . . ?
C6 C9 C10 C8 1.6(6) . . . . ?
C7 C8 C10 C11 175.1(5) . . . . ?
C7 C8 C10 C9 -5.2(7) . . . . ?
C32 C27 C28 C29 -0.1(8) . . . . ?
P1 C27 C28 C29 -179.8(4) . . . . ?
C2 C3 C4 C5 -3.3(8) . . . . ?
C2 C3 C4 C15 175.7(5) . . . . ?
C6 C5 C4 C3 4.7(7) . . . . ?
C7 C5 C4 C3 -172.8(5) . . . . ?
C6 C5 C4 C15 -174.3(5) . . . . ?
C7 C5 C4 C15 8.2(8) . . . . ?
C16 C15 C4 C3 55.9(8) . . . . ?
C20 C15 C4 C3 -119.5(6) . . . . ?
C16 C15 C4 C5 -125.1(6) . . . . ?
C20 C15 C4 C5 59.4(7) . . . . ?
C6 N1 C2 C3 1.8(7) . . . . ?
Cu1 N1 C2 C3 -168.6(4) . . . . ?
C6 N1 C2 C1 179.3(5) . . . . ?
Cu1 N1 C2 C1 8.9(7) . . . . ?
C4 C3 C2 N1 0.1(8) . . . . ?
C4 C3 C2 C1 -177.3(5) . . . . ?
C27 C28 C29 C30 0.2(9) . . . . ?
C50 C45 C46 C47 -0.1(7) . . . . ?
P2 C45 C46 C47 175.4(4) . . . . ?
C45 C46 C47 C48 0.7(7) . . . . ?
C49 C48 C47 C46 -0.6(8) . . . . ?
C21 C26 C25 C24 -0.6(7) . . . . ?
C28 C27 C32 C31 -0.7(8) . . . . ?
P1 C27 C32 C31 179.0(5) . . . . ?
C38 C37 C36 C35 -0.9(10) . . . . ?
C38 C33 C34 C35 1.2(9) . . . . ?
P1 C33 C34 C35 -174.5(5) . . . . ?
C44 C43 C42 C41 -0.3(8) . . . . ?
C26 C25 C24 C23 -0.1(8) . . . . ?
C37 C36 C35 C34 1.5(11) . . . . ?
C33 C34 C35 C36 -1.6(10) . . . . ?
C44 C39 C40 C41 -0.7(8) . . . . ?
P2 C39 C40 C41 179.0(4) . . . . ?
C20 C15 C16 C17 -2.5(9) . . . . ?
C4 C15 C16 C17 -178.0(6) . . . . ?
C25 C24 C23 C22 0.5(8) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C43 C42 C41 C40 -0.7(9) . . . . ?
C39 C40 C41 C42 1.2(9) . . . . ?
C34 C33 C38 C37 -0.6(8) . . . . ?
P1 C33 C38 C37 175.1(4) . . . . ?
C36 C37 C38 C33 0.5(8) . . . . ?
C16 C15 C20 C19 1.8(9) . . . . ?
C4 C15 C20 C19 177.3(5) . . . . ?
C18 C19 C20 C15 0.6(10) . . . . ?
C28 C29 C30 C31 0.4(10) . . . . ?
C10 C8 C7 C5 3.0(8) . . . . ?
C6 C5 C7 C8 2.9(7) . . . . ?
C4 C5 C7 C8 -179.6(5) . . . . ?
C15 C16 C17 C18 0.9(10) . . . . ?
C20 C19 C18 C17 -2.2(11) . . . . ?
C16 C17 C18 C19 1.5(11) . . . . ?
C29 C30 C31 C32 -1.2(10) . . . . ?
C27 C32 C31 C30 1.4(10) . . . . ?
Cl5 C102 Cl6 Cl6 -179.5(15) . . . 2_566 ?
Cl6 Cl6 Cl5 C102 1(3) 2_566 . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
