# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

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

data_RSSR_7
_database_code_depnum_ccdc_archive 'CCDC 1483562'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'[RS-Diethyl-(2,2-dimethyl-1-(tert-butyl-(1-(pyridine-4-yl)ethoxy)amino) propyl)phosphonate-N,O][SR-diethyl-(2,2-dimethyl-1-(tert-butyl-(1- (pyridine-4-yl)ethoxy)amino)propyl)phosphonate-N,O]bis[bis(1,1,1,5,5,5- hexafluoropentane-2,4-dionato)copper]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H76 Cu2 F24 N4 O16 P2'
_chemical_formula_sum            'C60 H76 Cu2 F24 N4 O16 P2'
_chemical_formula_weight         1754.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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                   13.1619(8)
_cell_length_b                   16.2198(12)
_cell_length_c                   18.9453(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.214(3)
_cell_angle_gamma                90.00
_cell_volume                     4012.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55375
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.36
_reflns_number_total             8989
_reflns_number_gt                6670
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.0745P)²+6.0543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8989
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16540(3) 0.80410(2) 0.106000(19) 0.02922(12) Uani 1 1 d . . .
P1 P 0.31873(6) 0.83098(5) -0.04442(4) 0.02868(18) Uani 1 1 d . . .
C1 C 0.3677(3) 0.9267(2) -0.21740(18) 0.0430(8) Uani 1 1 d . . .
H10A H 0.3995 0.9491 -0.2561 0.064 Uiso 1 1 calc R . .
H10B H 0.4192 0.9038 -0.1825 0.064 Uiso 1 1 calc R . .
H10C H 0.3317 0.9696 -0.1960 0.064 Uiso 1 1 calc R . .
C2 C 0.2101(3) 0.8956(2) -0.30179(17) 0.0440(8) Uani 1 1 d . . .
H10D H 0.2429 0.9216 -0.3384 0.066 Uiso 1 1 calc R . .
H10E H 0.1705 0.9357 -0.2798 0.066 Uiso 1 1 calc R . .
H10F H 0.1658 0.8525 -0.3223 0.066 Uiso 1 1 calc R . .
F3 F 0.48911(17) 0.89306(18) 0.21077(15) 0.0721(8) Uani 1 1 d . . .
F4 F 0.44217(19) 0.93293(16) 0.30878(11) 0.0630(7) Uani 1 1 d . . .
F5 F 0.3917(2) 0.99814(15) 0.21331(16) 0.0739(8) Uani 1 1 d . . .
F6 F 0.2645(3) 0.48968(16) 0.1033(2) 0.1026(12) Uani 1 1 d . . .
F8 F 0.3843(2) 0.58093(16) 0.11790(17) 0.0737(8) Uani 1 1 d . . .
F7 F 0.2994(2) 0.5515(2) 0.20315(16) 0.0879(9) Uani 1 1 d . . .
F9 F -0.0941(2) 0.56109(18) 0.05285(19) 0.0897(10) Uani 1 1 d . . .
F10 F -0.0696(2) 0.6236(2) -0.04303(13) 0.0948(12) Uani 1 1 d . . .
F11 F -0.14527(18) 0.68370(18) 0.03596(15) 0.0704(7) Uani 1 1 d . . .
C3 C 0.3439(4) 0.6311(3) -0.0734(3) 0.0745(14) Uani 1 1 d . . .
H10G H 0.4104 0.6355 -0.0889 0.112 Uiso 1 1 calc R . .
H10H H 0.3235 0.5742 -0.0739 0.112 Uiso 1 1 calc R . .
H10I H 0.3465 0.6525 -0.0260 0.112 Uiso 1 1 calc R . .
O1 O 0.23021(16) 0.83454(13) -0.00236(11) 0.0321(5) Uani 1 1 d . . .
O2 O 0.36527(17) 0.91910(14) -0.05705(12) 0.0371(5) Uani 1 1 d . . .
O4 O 0.18352(15) 0.88670(12) -0.15713(11) 0.0280(4) Uani 1 1 d . . .
O6 O 0.12595(17) 0.76507(15) 0.22019(12) 0.0396(5) Uani 1 1 d . . .
O5 O 0.28223(16) 0.86670(13) 0.15718(10) 0.0314(4) Uani 1 1 d . . .
O7 O 0.04456(16) 0.74269(14) 0.05985(11) 0.0352(5) Uani 1 1 d . . .
O8 O 0.24993(17) 0.70210(13) 0.11525(12) 0.0352(5) Uani 1 1 d . . .
C4 C 0.3509(3) 0.7923(2) -0.28191(19) 0.0476(9) Uani 1 1 d . . .
H10J H 0.3861 0.8175 -0.3177 0.071 Uiso 1 1 calc R . .
H10K H 0.3037 0.7518 -0.3036 0.071 Uiso 1 1 calc R . .
H10L H 0.3997 0.7661 -0.2471 0.071 Uiso 1 1 calc R . .
N2 N 0.07658(19) 0.90524(15) 0.10660(13) 0.0302(5) Uani 1 1 d . . .
O3 O 0.41703(19) 0.78373(17) -0.00911(13) 0.0467(6) Uani 1 1 d . . .
C5 C 0.4674(3) 0.8040(3) 0.06181(19) 0.0504(10) Uani 1 1 d . . .
H1 H 0.4391 0.8348 0.0959 0.061 Uiso 1 1 calc R . .
C6 C 0.5714(4) 0.7673(4) 0.0704(3) 0.0747(14) Uani 1 1 d . . .
H4 H 0.6064 0.7817 0.1162 0.112 Uiso 1 1 calc R . .
H3 H 0.6090 0.7881 0.0339 0.112 Uiso 1 1 calc R . .
H2 H 0.5660 0.7084 0.0665 0.112 Uiso 1 1 calc R . .
C7 C 0.3140(3) 0.9966(2) -0.04441(18) 0.0441(8) Uani 1 1 d . . .
H10 H 0.2409 0.9874 -0.0462 0.053 Uiso 1 1 calc R . .
H6 H 0.3249 1.0361 -0.0812 0.053 Uiso 1 1 calc R . .
C8 C 0.3563(3) 1.0306(3) 0.0280(2) 0.0535(10) Uani 1 1 d . . .
H9 H 0.3458 0.9912 0.0642 0.080 Uiso 1 1 calc R . .
H7 H 0.3217 1.0810 0.0365 0.080 Uiso 1 1 calc R . .
H8 H 0.4283 1.0411 0.0291 0.080 Uiso 1 1 calc R . .
C9 C 0.3018(2) 0.77414(18) -0.13026(15) 0.0284(6) Uani 1 1 d . . .
H24 H 0.3701 0.7713 -0.1456 0.034 Uiso 1 1 calc R . .
N1 N 0.23599(19) 0.81822(15) -0.18873(13) 0.0275(5) Uani 1 1 d . . .
C10 C 0.2918(3) 0.8587(2) -0.24556(16) 0.0345(7) Uani 1 1 d . . .
C11 C 0.0773(2) 0.86716(18) -0.14843(17) 0.0316(6) Uani 1 1 d . . .
H19 H 0.0762 0.8288 -0.1085 0.038 Uiso 1 1 calc R . .
C12 C 0.0295(2) 0.94876(19) -0.13020(16) 0.0312(6) Uani 1 1 d . . .
C13 C -0.0617(3) 0.9755(2) 0.15342(19) 0.0391(7) Uani 1 1 d . . .
H11B H -0.1216 0.9711 0.1770 0.080 Uiso 1 1 d . . .
C14 C -0.0083(3) 0.9047(2) 0.14012(19) 0.0404(8) Uani 1 1 d . . .
H15 H -0.0320 0.8544 0.1550 0.048 Uiso 1 1 calc R . .
C15 C 0.1872(2) 0.7798(2) 0.27394(17) 0.0342(7) Uani 1 1 d . A .
C16 C 0.2778(2) 0.8293(2) 0.28018(17) 0.0356(7) Uani 1 1 d . . .
H11 H 0.3145 0.8357 0.3251 0.043 Uiso 1 1 calc R . .
C17 C 0.3137(2) 0.86808(18) 0.22344(16) 0.0284(6) Uani 1 1 d . . .
C18 C 0.4098(3) 0.9235(2) 0.23966(17) 0.0380(7) Uani 1 1 d . . .
C19 C 0.1620(4) 0.7395(3) 0.3438(2) 0.0671(13) Uani 1 1 d . . .
F17A F 0.0831(8) 0.7020(12) 0.3429(7) 0.091(6) Uani 0.452(19) 1 d P A 1
F17B F 0.2406(11) 0.6868(17) 0.3676(14) 0.181(11) Uani 0.452(19) 1 d P A 1
F17C F 0.163(2) 0.7957(10) 0.3960(6) 0.140(9) Uani 0.452(19) 1 d P A 1
F17D F 0.2299(9) 0.7396(10) 0.3956(4) 0.095(5) Uani 0.548(19) 1 d P A 2
F17E F 0.1198(17) 0.6685(10) 0.3313(7) 0.150(8) Uani 0.548(19) 1 d P A 2
F17F F 0.0804(12) 0.7854(11) 0.3652(7) 0.139(6) Uani 0.548(19) 1 d P A 2
C20 C 0.0367(2) 0.6652(2) 0.06045(15) 0.0333(7) Uani 1 1 d . . .
C21 C 0.1109(3) 0.6082(2) 0.08526(18) 0.0391(7) Uani 1 1 d . . .
H14 H 0.0930 0.5528 0.0860 0.047 Uiso 1 1 calc R . .
C22 C 0.2124(3) 0.63096(19) 0.10947(16) 0.0343(7) Uani 1 1 d . . .
C23 C 0.2909(3) 0.5620(2) 0.1323(2) 0.0501(9) Uani 1 1 d . . .
C24 C -0.0691(3) 0.6333(3) 0.0257(2) 0.0475(9) Uani 1 1 d . . .
C25 C 0.0549(3) 1.0512(2) 0.0919(2) 0.0439(8) Uani 1 1 d . . .
H25B H 0.0784 1.1033 0.0769 0.080 Uiso 1 1 d . . .
C26 C 0.1059(3) 0.9784(2) 0.0825(2) 0.0443(8) Uani 1 1 d . . .
H17 H 0.1632 0.9800 0.0584 0.053 Uiso 1 1 calc R . .
C27 C 0.0142(3) 0.8309(2) -0.2147(2) 0.0490(9) Uani 1 1 d . . .
H20 H -0.0514 0.8136 -0.2030 0.074 Uiso 1 1 calc R . .
H21 H 0.0497 0.7843 -0.2312 0.074 Uiso 1 1 calc R . .
H22 H 0.0049 0.8720 -0.2514 0.074 Uiso 1 1 calc R . .
C28 C 0.2658(3) 0.68087(19) -0.12389(18) 0.0392(7) Uani 1 1 d . . .
C29 C 0.2565(4) 0.6397(2) -0.1978(2) 0.0554(10) Uani 1 1 d . . .
H25 H 0.2311 0.5846 -0.1946 0.083 Uiso 1 1 calc R . .
H27 H 0.3226 0.6382 -0.2142 0.083 Uiso 1 1 calc R . .
H26 H 0.2100 0.6709 -0.2307 0.083 Uiso 1 1 calc R . .
C30 C 0.1597(3) 0.6731(2) -0.0982(2) 0.0547(10) Uani 1 1 d . . .
H29 H 0.1601 0.7014 -0.0536 0.082 Uiso 1 1 calc R . .
H30 H 0.1441 0.6159 -0.0920 0.082 Uiso 1 1 calc R . .
H31 H 0.1087 0.6971 -0.1328 0.082 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 O7 1.984(2) . ?
Cu1 O8 1.989(2) . ?
Cu1 O5 1.990(2) . ?
Cu1 N2 2.015(2) . ?
Cu1 O1 2.372(2) . ?
Cu1 O6 2.373(2) . ?
P1 O1 1.493(2) . ?
P1 O3 1.578(2) . ?
P1 O2 1.585(2) . ?
P1 C9 1.858(3) . ?
C1 C10 1.538(5) . ?
C1 H10A 0.9600 . ?
C1 H10B 0.9600 . ?
C1 H10C 0.9600 . ?
C2 C10 1.537(5) . ?
C2 H10D 0.9600 . ?
C2 H10E 0.9600 . ?
C2 H10F 0.9600 . ?
F3 C18 1.333(4) . ?
F4 C18 1.334(4) . ?
F5 C18 1.320(4) . ?
F6 C23 1.323(5) . ?
F8 C23 1.329(5) . ?
F7 C23 1.344(5) . ?
F9 C24 1.336(5) . ?
F10 C24 1.311(4) . ?
F11 C24 1.328(5) . ?
C3 C28 1.542(5) . ?
C3 H10G 0.9600 . ?
C3 H10H 0.9600 . ?
C3 H10I 0.9600 . ?
O2 C7 1.461(4) . ?
O4 C11 1.464(3) . ?
O4 N1 1.474(3) . ?
O6 C15 1.240(4) . ?
O5 C17 1.272(4) . ?
O7 C20 1.261(4) . ?
O8 C22 1.254(4) . ?
C4 C10 1.541(5) . ?
C4 H10J 0.9600 . ?
C4 H10K 0.9600 . ?
C4 H10L 0.9600 . ?
N2 C26 1.344(4) . ?
N2 C14 1.353(4) . ?
O3 C5 1.460(4) . ?
C5 C6 1.482(6) . ?
C5 H1 0.9300 . ?
C6 H4 0.9600 . ?
C6 H3 0.9600 . ?
C6 H2 0.9600 . ?
C7 C8 1.518(5) . ?
C7 H10 0.9700 . ?
C7 H6 0.9700 . ?
C8 H9 0.9600 . ?
C8 H7 0.9600 . ?
C8 H8 0.9600 . ?
C9 N1 1.499(4) . ?
C9 C28 1.595(4) . ?
C9 H24 0.9800 . ?
N1 C10 1.526(4) . ?
C11 C12 1.524(4) . ?
C11 C27 1.533(5) . ?
C11 H19 0.9800 . ?
C12 C13 1.389(4) 3_575 ?
C12 C25 1.401(4) 3_575 ?
C13 C14 1.386(5) . ?
C13 C12 1.389(4) 3_575 ?
C13 H11B 0.958(3) . ?
C14 H15 0.9300 . ?
C15 C16 1.429(4) . ?
C15 C19 1.550(5) . ?
C16 C17 1.380(4) . ?
C16 H11 0.9300 . ?
C17 C18 1.551(4) . ?
C19 F17A 1.202(11) . ?
C19 F17D 1.242(8) . ?
C19 F17E 1.287(12) . ?
C19 F17C 1.344(12) . ?
C19 F17B 1.373(12) . ?
C19 F17F 1.407(11) . ?
C20 C21 1.384(5) . ?
C20 C24 1.552(5) . ?
C21 C22 1.406(5) . ?
C21 H14 0.9300 . ?
C22 C23 1.547(5) . ?
C25 C26 1.381(5) . ?
C25 C12 1.401(4) 3_575 ?
C25 H25B 0.955(3) . ?
C26 H17 0.9300 . ?
C27 H20 0.9600 . ?
C27 H21 0.9600 . ?
C27 H22 0.9600 . ?
C28 C30 1.541(5) . ?
C28 C29 1.542(5) . ?
C29 H25 0.9600 . ?
C29 H27 0.9600 . ?
C29 H26 0.9600 . ?
C30 H29 0.9600 . ?
C30 H30 0.9600 . ?
C30 H31 0.9600 . ?

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
O7 Cu1 O8 91.70(9) . . ?
O7 Cu1 O5 176.65(9) . . ?
O8 Cu1 O5 89.54(9) . . ?
O7 Cu1 N2 88.72(10) . . ?
O8 Cu1 N2 174.26(10) . . ?
O5 Cu1 N2 89.73(10) . . ?
O7 Cu1 O1 94.51(8) . . ?
O8 Cu1 O1 89.51(8) . . ?
O5 Cu1 O1 88.60(8) . . ?
N2 Cu1 O1 96.16(9) . . ?
O7 Cu1 O6 90.73(8) . . ?
O8 Cu1 O6 83.21(9) . . ?
O5 Cu1 O6 86.33(8) . . ?
N2 Cu1 O6 91.06(9) . . ?
O1 Cu1 O6 171.16(8) . . ?
O1 P1 O3 116.47(14) . . ?
O1 P1 O2 112.83(12) . . ?
O3 P1 O2 100.96(14) . . ?
O1 P1 C9 118.07(13) . . ?
O3 P1 C9 97.56(13) . . ?
O2 P1 C9 108.75(13) . . ?
C10 C1 H10A 109.5 . . ?
C10 C1 H10B 109.5 . . ?
H10A C1 H10B 109.5 . . ?
C10 C1 H10C 109.5 . . ?
H10A C1 H10C 109.5 . . ?
H10B C1 H10C 109.5 . . ?
C10 C2 H10D 109.5 . . ?
C10 C2 H10E 109.5 . . ?
H10D C2 H10E 109.5 . . ?
C10 C2 H10F 109.5 . . ?
H10D C2 H10F 109.5 . . ?
H10E C2 H10F 109.5 . . ?
C28 C3 H10G 109.5 . . ?
C28 C3 H10H 109.5 . . ?
H10G C3 H10H 109.5 . . ?
C28 C3 H10I 109.5 . . ?
H10G C3 H10I 109.5 . . ?
H10H C3 H10I 109.5 . . ?
P1 O1 Cu1 147.51(13) . . ?
C7 O2 P1 123.8(2) . . ?
C11 O4 N1 112.7(2) . . ?
C15 O6 Cu1 120.2(2) . . ?
C17 O5 Cu1 128.73(19) . . ?
C20 O7 Cu1 124.0(2) . . ?
C22 O8 Cu1 123.2(2) . . ?
C10 C4 H10J 109.5 . . ?
C10 C4 H10K 109.5 . . ?
H10J C4 H10K 109.5 . . ?
C10 C4 H10L 109.5 . . ?
H10J C4 H10L 109.5 . . ?
H10K C4 H10L 109.5 . . ?
C26 N2 C14 117.0(3) . . ?
C26 N2 Cu1 121.7(2) . . ?
C14 N2 Cu1 120.8(2) . . ?
C5 O3 P1 122.3(2) . . ?
O3 C5 C6 108.5(3) . . ?
O3 C5 H1 125.8 . . ?
C6 C5 H1 125.8 . . ?
C5 C6 H4 109.5 . . ?
C5 C6 H3 109.5 . . ?
H4 C6 H3 109.5 . . ?
C5 C6 H2 109.5 . . ?
H4 C6 H2 109.5 . . ?
H3 C6 H2 109.5 . . ?
O2 C7 C8 109.6(3) . . ?
O2 C7 H10 109.7 . . ?
C8 C7 H10 109.7 . . ?
O2 C7 H6 109.7 . . ?
C8 C7 H6 109.7 . . ?
H10 C7 H6 108.2 . . ?
C7 C8 H9 109.5 . . ?
C7 C8 H7 109.5 . . ?
H9 C8 H7 109.5 . . ?
C7 C8 H8 109.5 . . ?
H9 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
N1 C9 C28 111.0(2) . . ?
N1 C9 P1 113.86(19) . . ?
C28 C9 P1 114.1(2) . . ?
N1 C9 H24 105.7 . . ?
C28 C9 H24 105.7 . . ?
P1 C9 H24 105.7 . . ?
O4 N1 C9 108.4(2) . . ?
O4 N1 C10 104.7(2) . . ?
C9 N1 C10 116.2(2) . . ?
N1 C10 C2 107.5(3) . . ?
N1 C10 C1 114.4(2) . . ?
C2 C10 C1 109.2(3) . . ?
N1 C10 C4 109.2(3) . . ?
C2 C10 C4 108.1(3) . . ?
C1 C10 C4 108.3(3) . . ?
O4 C11 C12 105.4(2) . . ?
O4 C11 C27 114.7(3) . . ?
C12 C11 C27 108.8(3) . . ?
O4 C11 H19 109.3 . . ?
C12 C11 H19 109.3 . . ?
C27 C11 H19 109.3 . . ?
C13 C12 C25 117.2(3) 3_575 3_575 ?
C13 C12 C11 123.0(3) 3_575 . ?
C25 C12 C11 119.6(3) 3_575 . ?
C14 C13 C12 119.5(3) . 3_575 ?
C14 C13 H11B 119.3(3) . . ?
C12 C13 H11B 121.1(3) 3_575 . ?
N2 C14 C13 123.2(3) . . ?
N2 C14 H15 118.4 . . ?
C13 C14 H15 118.4 . . ?
O6 C15 C16 128.7(3) . . ?
O6 C15 C19 115.7(3) . . ?
C16 C15 C19 115.6(3) . . ?
C17 C16 C15 123.7(3) . . ?
C17 C16 H11 118.1 . . ?
C15 C16 H11 118.1 . . ?
O5 C17 C16 131.3(3) . . ?
O5 C17 C18 111.2(3) . . ?
C16 C17 C18 117.4(3) . . ?
F5 C18 F3 107.3(3) . . ?
F5 C18 F4 106.6(3) . . ?
F3 C18 F4 106.0(3) . . ?
F5 C18 C17 110.7(3) . . ?
F3 C18 C17 111.4(3) . . ?
F4 C18 C17 114.4(3) . . ?
F17A C19 F17D 123.2(8) . . ?
F17A C19 F17E 36.2(10) . . ?
F17D C19 F17E 113.4(9) . . ?
F17A C19 F17C 106.5(10) . . ?
F17D C19 F17C 58.5(9) . . ?
F17E C19 F17C 135.0(9) . . ?
F17A C19 F17B 107.7(11) . . ?
F17D C19 F17B 45.9(11) . . ?
F17E C19 F17B 78.1(11) . . ?
F17C C19 F17B 104.0(12) . . ?
F17A C19 F17F 65.4(8) . . ?
F17D C19 F17F 105.7(8) . . ?
F17E C19 F17F 101.5(9) . . ?
F17C C19 F17F 50.8(9) . . ?
F17B C19 F17F 143.7(10) . . ?
F17A C19 C15 118.6(7) . . ?
F17D C19 C15 117.7(5) . . ?
F17E C19 C15 110.7(7) . . ?
F17C C19 C15 111.0(6) . . ?
F17B C19 C15 108.0(7) . . ?
F17F C19 C15 106.0(6) . . ?
O7 C20 C21 127.8(3) . . ?
O7 C20 C24 113.6(3) . . ?
C21 C20 C24 118.6(3) . . ?
C20 C21 C22 122.5(3) . . ?
C20 C21 H14 118.8 . . ?
C22 C21 H14 118.8 . . ?
O8 C22 C21 128.1(3) . . ?
O8 C22 C23 113.5(3) . . ?
C21 C22 C23 118.4(3) . . ?
F6 C23 F8 108.8(4) . . ?
F6 C23 F7 106.6(3) . . ?
F8 C23 F7 105.7(3) . . ?
F6 C23 C22 113.2(3) . . ?
F8 C23 C22 112.2(3) . . ?
F7 C23 C22 109.9(3) . . ?
F10 C24 F11 108.0(4) . . ?
F10 C24 F9 107.9(3) . . ?
F11 C24 F9 104.8(3) . . ?
F10 C24 C20 110.7(3) . . ?
F11 C24 C20 112.7(3) . . ?
F9 C24 C20 112.4(3) . . ?
C26 C25 C12 119.7(3) . 3_575 ?
C26 C25 H25B 122.6(3) . . ?
C12 C25 H25B 117.4(3) 3_575 . ?
N2 C26 C25 123.2(3) . . ?
N2 C26 H17 118.4 . . ?
C25 C26 H17 118.4 . . ?
C11 C27 H20 109.5 . . ?
C11 C27 H21 109.5 . . ?
H20 C27 H21 109.5 . . ?
C11 C27 H22 109.5 . . ?
H20 C27 H22 109.5 . . ?
H21 C27 H22 109.5 . . ?
C30 C28 C3 108.7(3) . . ?
C30 C28 C29 106.3(3) . . ?
C3 C28 C29 107.9(3) . . ?
C30 C28 C9 113.1(3) . . ?
C3 C28 C9 111.2(3) . . ?
C29 C28 C9 109.4(3) . . ?
C28 C29 H25 109.5 . . ?
C28 C29 H27 109.5 . . ?
H25 C29 H27 109.5 . . ?
C28 C29 H26 109.5 . . ?
H25 C29 H26 109.5 . . ?
H27 C29 H26 109.5 . . ?
C28 C30 H29 109.5 . . ?
C28 C30 H30 109.5 . . ?
H29 C30 H30 109.5 . . ?
C28 C30 H31 109.5 . . ?
H29 C30 H31 109.5 . . ?
H30 C30 H31 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Cu1 4.9(3) . . . . ?
O2 P1 O1 Cu1 -111.2(2) . . . . ?
C9 P1 O1 Cu1 120.5(2) . . . . ?
O7 Cu1 O1 P1 -126.1(2) . . . . ?
O8 Cu1 O1 P1 -34.4(2) . . . . ?
O5 Cu1 O1 P1 55.2(2) . . . . ?
N2 Cu1 O1 P1 144.7(2) . . . . ?
O6 Cu1 O1 P1 0.1(7) . . . . ?
O1 P1 O2 C7 -13.7(3) . . . . ?
O3 P1 O2 C7 -138.8(2) . . . . ?
C9 P1 O2 C7 119.3(2) . . . . ?
O7 Cu1 O6 C15 171.4(3) . . . . ?
O8 Cu1 O6 C15 79.8(3) . . . . ?
O5 Cu1 O6 C15 -10.2(3) . . . . ?
N2 Cu1 O6 C15 -99.8(3) . . . . ?
O1 Cu1 O6 C15 45.0(6) . . . . ?
O7 Cu1 O5 C17 34.9(17) . . . . ?
O8 Cu1 O5 C17 -76.9(3) . . . . ?
N2 Cu1 O5 C17 97.4(3) . . . . ?
O1 Cu1 O5 C17 -166.5(2) . . . . ?
O6 Cu1 O5 C17 6.3(2) . . . . ?
O8 Cu1 O7 C20 15.1(2) . . . . ?
O5 Cu1 O7 C20 -96.7(16) . . . . ?
N2 Cu1 O7 C20 -159.2(2) . . . . ?
O1 Cu1 O7 C20 104.7(2) . . . . ?
O6 Cu1 O7 C20 -68.1(2) . . . . ?
O7 Cu1 O8 C22 -16.6(2) . . . . ?
O5 Cu1 O8 C22 160.3(2) . . . . ?
N2 Cu1 O8 C22 77.6(10) . . . . ?
O1 Cu1 O8 C22 -111.1(2) . . . . ?
O6 Cu1 O8 C22 73.9(2) . . . . ?
O7 Cu1 N2 C26 -130.6(3) . . . . ?
O8 Cu1 N2 C26 135.1(9) . . . . ?
O5 Cu1 N2 C26 52.4(3) . . . . ?
O1 Cu1 N2 C26 -36.2(3) . . . . ?
O6 Cu1 N2 C26 138.7(3) . . . . ?
O7 Cu1 N2 C14 58.5(3) . . . . ?
O8 Cu1 N2 C14 -35.8(11) . . . . ?
O5 Cu1 N2 C14 -118.5(3) . . . . ?
O1 Cu1 N2 C14 152.9(3) . . . . ?
O6 Cu1 N2 C14 -32.2(3) . . . . ?
O1 P1 O3 C5 -54.1(3) . . . . ?
O2 P1 O3 C5 68.4(3) . . . . ?
C9 P1 O3 C5 179.2(3) . . . . ?
P1 O3 C5 C6 -163.4(3) . . . . ?
P1 O2 C7 C8 98.0(3) . . . . ?
O1 P1 C9 N1 73.3(2) . . . . ?
O3 P1 C9 N1 -161.2(2) . . . . ?
O2 P1 C9 N1 -56.9(2) . . . . ?
O1 P1 C9 C28 -55.5(3) . . . . ?
O3 P1 C9 C28 69.9(2) . . . . ?
O2 P1 C9 C28 174.3(2) . . . . ?
C11 O4 N1 C9 -100.8(3) . . . . ?
C11 O4 N1 C10 134.6(2) . . . . ?
C28 C9 N1 O4 117.7(2) . . . . ?
P1 C9 N1 O4 -12.7(3) . . . . ?
C28 C9 N1 C10 -124.8(3) . . . . ?
P1 C9 N1 C10 104.8(2) . . . . ?
O4 N1 C10 C2 -63.6(3) . . . . ?
C9 N1 C10 C2 176.9(2) . . . . ?
O4 N1 C10 C1 57.8(3) . . . . ?
C9 N1 C10 C1 -61.8(3) . . . . ?
O4 N1 C10 C4 179.4(2) . . . . ?
C9 N1 C10 C4 59.8(3) . . . . ?
N1 O4 C11 C12 -168.7(2) . . . . ?
N1 O4 C11 C27 -49.0(3) . . . . ?
O4 C11 C12 C13 29.2(4) . . . 3_575 ?
C27 C11 C12 C13 -94.3(4) . . . 3_575 ?
O4 C11 C12 C25 -154.8(3) . . . 3_575 ?
C27 C11 C12 C25 81.8(4) . . . 3_575 ?
C26 N2 C14 C13 -3.3(5) . . . . ?
Cu1 N2 C14 C13 168.0(3) . . . . ?
C12 C13 C14 N2 1.6(6) 3_575 . . . ?
Cu1 O6 C15 C16 9.9(5) . . . . ?
Cu1 O6 C15 C19 -170.5(3) . . . . ?
O6 C15 C16 C17 -2.2(6) . . . . ?
C19 C15 C16 C17 178.2(4) . . . . ?
Cu1 O5 C17 C16 -1.2(5) . . . . ?
Cu1 O5 C17 C18 178.17(19) . . . . ?
C15 C16 C17 O5 -3.9(6) . . . . ?
C15 C16 C17 C18 176.7(3) . . . . ?
O5 C17 C18 F5 54.5(4) . . . . ?
C16 C17 C18 F5 -126.0(3) . . . . ?
O5 C17 C18 F3 -64.8(4) . . . . ?
C16 C17 C18 F3 114.7(3) . . . . ?
O5 C17 C18 F4 175.0(3) . . . . ?
C16 C17 C18 F4 -5.5(4) . . . . ?
O6 C15 C19 F17A -4.8(13) . . . . ?
C16 C15 C19 F17A 174.8(11) . . . . ?
O6 C15 C19 F17D 166.9(11) . . . . ?
C16 C15 C19 F17D -13.4(12) . . . . ?
O6 C15 C19 F17E 34.2(13) . . . . ?
C16 C15 C19 F17E -146.2(13) . . . . ?
O6 C15 C19 F17C -128.6(15) . . . . ?
C16 C15 C19 F17C 51.0(16) . . . . ?
O6 C15 C19 F17B 117.9(16) . . . . ?
C16 C15 C19 F17B -62.4(17) . . . . ?
O6 C15 C19 F17F -75.1(11) . . . . ?
C16 C15 C19 F17F 104.5(10) . . . . ?
Cu1 O7 C20 C21 -7.4(4) . . . . ?
Cu1 O7 C20 C24 175.4(2) . . . . ?
O7 C20 C21 C22 -5.1(5) . . . . ?
C24 C20 C21 C22 172.0(3) . . . . ?
Cu1 O8 C22 C21 10.8(5) . . . . ?
Cu1 O8 C22 C23 -169.4(2) . . . . ?
C20 C21 C22 O8 3.1(6) . . . . ?
C20 C21 C22 C23 -176.7(3) . . . . ?
O8 C22 C23 F6 -156.8(4) . . . . ?
C21 C22 C23 F6 23.0(5) . . . . ?
O8 C22 C23 F8 -33.2(5) . . . . ?
C21 C22 C23 F8 146.6(3) . . . . ?
O8 C22 C23 F7 84.1(4) . . . . ?
C21 C22 C23 F7 -96.1(4) . . . . ?
O7 C20 C24 F10 87.2(4) . . . . ?
C21 C20 C24 F10 -90.3(4) . . . . ?
O7 C20 C24 F11 -33.8(4) . . . . ?
C21 C20 C24 F11 148.6(3) . . . . ?
O7 C20 C24 F9 -152.0(3) . . . . ?
C21 C20 C24 F9 30.4(4) . . . . ?
C14 N2 C26 C25 1.3(6) . . . . ?
Cu1 N2 C26 C25 -169.9(3) . . . . ?
C12 C25 C26 N2 2.3(6) 3_575 . . . ?
N1 C9 C28 C30 -67.4(3) . . . . ?
P1 C9 C28 C30 62.9(3) . . . . ?
N1 C9 C28 C3 169.9(3) . . . . ?
P1 C9 C28 C3 -59.8(4) . . . . ?
N1 C9 C28 C29 50.8(4) . . . . ?
P1 C9 C28 C29 -178.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.36
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_RRSS_7
_database_code_depnum_ccdc_archive 'CCDC 1483563'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Catena{(diethyl-(2,2-dimethyl-1-(tert-butyl-(1-(pyridine-4-yl)ethoxy)amino)
 propyl)phosphonate-N,O)bis(1,1,1,5,5,5-hexafluoropentane-2,4-
 dionato)copper} 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H39 Cu F12 N4 O8 P'
_chemical_formula_sum            'C30 H39 Cu F12 N4 O8 P'
_chemical_formula_weight         878.15

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   10.6310(3)
_cell_length_b                   11.8915(4)
_cell_length_c                   32.1197(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.907(2)
_cell_angle_gamma                90.00
_cell_volume                     4011.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5389
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      19.78

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25482
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.12
_reflns_number_total             7159
_reflns_number_gt                4262
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.1017P)²+2.3024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6943
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.64794(5) 0.18621(5) 0.132477(19) 0.0497(2) Uani 1 1 d . . .
P1 P 0.68769(12) 0.49170(11) 0.13378(5) 0.0520(4) Uani 1 1 d . . .
F10 F 0.4883(6) -0.2044(4) 0.1063(2) 0.151(2) Uani 1 1 d . . .
F9 F 0.2590(6) 0.3196(5) 0.1487(3) 0.206(4) Uani 1 1 d . . .
F8 F 0.1800(4) 0.1779(4) 0.1700(2) 0.157(2) Uani 1 1 d . . .
F7 F 0.3161(5) 0.2662(6) 0.2075(2) 0.183(3) Uani 1 1 d . . .
O6 O 0.7178(3) 0.3710(3) 0.13751(12) 0.0586(10) Uani 1 1 d . . .
C26 C 0.9585(5) 0.4307(5) 0.09179(18) 0.0677(16) Uani 1 1 d . . .
H26A H 1.0249 0.4604 0.1125 0.102 Uiso 1 1 calc R . .
H26B H 0.9948 0.4017 0.0684 0.102 Uiso 1 1 calc R . .
H26C H 0.9152 0.3713 0.1041 0.102 Uiso 1 1 calc R . .
C21 C 0.8538(8) 0.8262(5) 0.1149(2) 0.103(3) Uani 1 1 d . . .
H21A H 0.9181 0.8145 0.0975 0.155 Uiso 1 1 calc R . .
H21B H 0.8508 0.9045 0.1221 0.155 Uiso 1 1 calc R . .
H21C H 0.7725 0.8034 0.1000 0.155 Uiso 1 1 calc R . .
C17 C 1.0139(5) 0.3968(4) 0.20387(18) 0.0599(15) Uani 1 1 d . . .
H17A H 1.0942 0.3603 0.2125 0.090 Uiso 1 1 calc R . .
H17B H 0.9712 0.3622 0.1786 0.090 Uiso 1 1 calc R . .
H17C H 0.9622 0.3898 0.2257 0.090 Uiso 1 1 calc R . .
O2 O 0.7899(3) 0.1483(3) 0.10200(12) 0.0582(9) Uani 1 1 d . . .
F6 F 0.8976(6) 0.0042(5) 0.0314(2) 0.181(3) Uani 1 1 d . . .
F5 F 0.9363(6) 0.1704(5) 0.0209(2) 0.191(3) Uani 1 1 d . . .
F4 F 0.9976(5) 0.0953(8) 0.0768(2) 0.199(4) Uani 1 1 d . . .
O4 O 0.4955(3) 0.2192(3) 0.15902(11) 0.0561(9) Uani 1 1 d . . .
C5 C 0.3645(5) 0.0565(5) 0.1413(2) 0.0698(16) Uani 1 1 d . . .
H5A H 0.2810 0.0314 0.1395 0.084 Uiso 1 1 calc R . .
O3 O 0.5670(4) -0.0019(3) 0.12822(13) 0.0731(11) Uani 1 1 d . . .
O8 O 0.6513(3) 0.5415(3) 0.17538(13) 0.0677(11) Uani 1 1 d . . .
O7 O 0.5673(3) 0.5241(3) 0.10111(13) 0.0737(11) Uani 1 1 d . . .
C20 C 1.0136(7) 0.7964(5) 0.1780(2) 0.090(2) Uani 1 1 d . . .
H20A H 1.0776 0.7840 0.1605 0.135 Uiso 1 1 calc R . .
H20B H 1.0352 0.7552 0.2039 0.135 Uiso 1 1 calc R . .
H20C H 1.0091 0.8752 0.1842 0.135 Uiso 1 1 calc R . .
O5 O 0.9129(3) 0.5699(2) 0.18294(10) 0.0425(8) Uani 1 1 d . . .
F2 F 0.4421(7) 0.1241(6) -0.0206(2) 0.202(3) Uani 1 1 d . . .
C23 C 0.8650(5) 0.5230(5) 0.07665(17) 0.0602(14) Uani 1 1 d . . .
C25 C 0.7609(7) 0.4723(6) 0.04362(19) 0.088(2) Uani 1 1 d . . .
H25A H 0.7000 0.5295 0.0335 0.132 Uiso 1 1 calc R . .
H25B H 0.7189 0.4126 0.0562 0.132 Uiso 1 1 calc R . .
H25C H 0.7985 0.4431 0.0206 0.132 Uiso 1 1 calc R . .
C19 C 0.7839(7) 0.7756(5) 0.1824(2) 0.089(2) Uani 1 1 d . . .
H19A H 0.7778 0.8545 0.1882 0.134 Uiso 1 1 calc R . .
H19B H 0.8056 0.7354 0.2085 0.134 Uiso 1 1 calc R . .
H19C H 0.7036 0.7491 0.1680 0.134 Uiso 1 1 calc R . .
C4 C 0.3913(5) 0.1643(5) 0.15462(18) 0.0599(15) Uani 1 1 d . . .
C6 C 0.4553(6) -0.0182(5) 0.13025(19) 0.0672(16) Uani 1 1 d . . .
C10 C 0.4069(9) -0.1385(8) 0.1197(4) 0.117(3) Uani 1 1 d . . .
F11 F 0.3706(11) -0.1869(5) 0.1500(3) 0.245(6) Uani 1 1 d . . .
F12 F 0.3104(7) -0.1409(5) 0.0899(3) 0.216(4) Uani 1 1 d . . .
C9 C 0.2838(6) 0.2305(7) 0.1683(3) 0.089(2) Uani 1 1 d . . .
C29 C 0.6800(7) 0.4876(7) 0.2160(2) 0.100(2) Uani 1 1 d . . .
H29A H 0.7183 0.4148 0.2125 0.120 Uiso 1 1 calc R . .
H29B H 0.7417 0.5328 0.2341 0.120 Uiso 1 1 calc R . .
C30 C 0.5708(8) 0.4726(11) 0.2357(3) 0.170(5) Uani 1 1 d . . .
H30A H 0.5949 0.4366 0.2625 0.255 Uiso 1 1 calc R . .
H30B H 0.5101 0.4266 0.2181 0.255 Uiso 1 1 calc R . .
H30C H 0.5335 0.5445 0.2397 0.255 Uiso 1 1 calc R . .
C27 C 0.4450(6) 0.4783(7) 0.1036(3) 0.115(3) Uani 1 1 d . . .
H27A H 0.4463 0.3987 0.0972 0.138 Uiso 1 1 calc R . .
H27B H 0.4288 0.4856 0.1324 0.138 Uiso 1 1 calc R . .
C28 C 0.3473(7) 0.5267(8) 0.0776(4) 0.161(5) Uani 1 1 d . . .
H28A H 0.2688 0.4910 0.0813 0.242 Uiso 1 1 calc R . .
H28B H 0.3608 0.5183 0.0489 0.242 Uiso 1 1 calc R . .
H28C H 0.3431 0.6052 0.0842 0.242 Uiso 1 1 calc R . .
C22 C 0.8051(5) 0.5809(4) 0.11285(15) 0.0484(12) Uani 1 1 d . . .
H22A H 0.7552 0.6436 0.0991 0.058 Uiso 1 1 calc R . .
C24 C 0.9350(7) 0.6129(6) 0.0545(2) 0.095(2) Uani 1 1 d . . .
H24A H 0.8770 0.6725 0.0446 0.142 Uiso 1 1 calc R . .
H24B H 0.9672 0.5797 0.0311 0.142 Uiso 1 1 calc R . .
H24C H 1.0045 0.6428 0.0741 0.142 Uiso 1 1 calc R . .
N2 N 0.9040(4) 0.6348(3) 0.14401(12) 0.0453(10) Uani 1 1 d . . .
C18 C 0.8854(6) 0.7566(4) 0.15526(19) 0.0636(15) Uani 1 1 d . . .
C16 C 1.0360(4) 0.5206(4) 0.19565(16) 0.0445(12) Uani 1 1 d . . .
H16A H 1.0871 0.5281 0.1729 0.053 Uiso 1 1 calc R . .
C3 C 0.7805(6) 0.1355(4) 0.0632(2) 0.0606(15) Uani 1 1 d . . .
C8 C 0.9034(8) 0.1035(7) 0.0479(3) 0.096(2) Uani 1 1 d . . .
C2 C 0.6742(7) 0.1491(6) 0.0334(2) 0.0796(19) Uani 1 1 d . . .
H2A H 0.6806 0.1347 0.0053 0.096 Uiso 1 1 calc R . .
C1 C 0.5591(6) 0.1830(5) 0.0432(2) 0.0669(16) Uani 1 1 d . . .
C7 C 0.4462(10) 0.1959(10) 0.0087(3) 0.116(3) Uani 1 1 d . . .
F3 F 0.3442(7) 0.1933(14) 0.0209(2) 0.336(9) Uani 1 1 d . . .
F1 F 0.4477(9) 0.2873(7) -0.0107(3) 0.249(5) Uani 1 1 d . . .
O1 O 0.5357(3) 0.2095(3) 0.07896(12) 0.0640(10) Uani 1 1 d . . .
N1 N 1.2465(3) 0.6461(3) 0.31220(13) 0.0458(10) Uani 1 1 d . . .
C13 C 1.1065(4) 0.5718(4) 0.23560(15) 0.0426(11) Uani 1 1 d . . .
C15 C 1.1204(4) 0.6321(4) 0.30746(15) 0.0412(11) Uani 1 1 d . . .
H15A H 1.0790 0.6468 0.3303 0.049 Uiso 1 1 calc R . .
C14 C 1.0487(4) 0.5968(4) 0.27034(15) 0.0451(12) Uani 1 1 d . . .
H14A H 0.9609 0.5898 0.2686 0.054 Uiso 1 1 calc R . .
C12 C 1.2352(5) 0.5864(6) 0.24068(19) 0.080(2) Uani 1 1 d . . .
H12A H 1.2789 0.5714 0.2184 0.096 Uiso 1 1 calc R . .
C11 C 1.3008(5) 0.6228(6) 0.2784(2) 0.083(2) Uani 1 1 d . . .
H11A H 1.3885 0.6318 0.2806 0.099 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 O1 1.954(4) . ?
Cu1 O2 1.974(3) . ?
Cu1 O4 1.984(3) . ?
Cu1 N1 2.007(4) 2_745 ?
Cu1 O6 2.317(3) . ?
Cu1 O3 2.393(4) . ?
P1 O6 1.472(4) . ?
P1 O8 1.563(4) . ?
P1 O7 1.572(4) . ?
P1 C22 1.843(5) . ?
F10 C10 1.290(9) . ?
F9 C9 1.241(9) . ?
F8 C9 1.276(8) . ?
F7 C9 1.324(9) . ?
C26 C23 1.510(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C21 C18 1.530(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 C16 1.520(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O2 C3 1.244(6) . ?
F6 C8 1.292(9) . ?
F5 C8 1.264(9) . ?
F4 C8 1.260(9) . ?
O4 C4 1.274(6) . ?
C5 C4 1.368(8) . ?
C5 C6 1.397(8) . ?
C5 H5A 0.9300 . ?
O3 C6 1.216(6) . ?
O8 C29 1.443(8) . ?
O7 C27 1.424(7) . ?
C20 C18 1.520(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O5 C16 1.434(5) . ?
O5 N2 1.460(5) . ?
F2 C7 1.268(10) . ?
C23 C25 1.533(8) . ?
C23 C24 1.538(8) . ?
C23 C22 1.569(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C19 C18 1.506(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 C9 1.508(8) . ?
C6 C10 1.540(10) . ?
C10 F11 1.241(12) . ?
C10 F12 1.292(11) . ?
C29 C30 1.416(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 C28 1.357(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C22 N2 1.481(6) . ?
C22 H22A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N2 C18 1.513(6) . ?
C16 C13 1.511(6) . ?
C16 H16A 0.9800 . ?
C3 C2 1.373(9) . ?
C3 C8 1.515(9) . ?
C2 C1 1.371(9) . ?
C2 H2A 0.9300 . ?
C1 O1 1.253(7) . ?
C1 C7 1.510(10) . ?
C7 F3 1.210(11) . ?
C7 F1 1.254(12) . ?
N1 C11 1.334(7) . ?
N1 C15 1.336(6) . ?
N1 Cu1 2.007(4) 2_755 ?
C13 C12 1.363(7) . ?
C13 C14 1.387(6) . ?
C15 C14 1.377(6) . ?
C15 H15A 0.9300 . ?
C14 H14A 0.9300 . ?
C12 C11 1.372(8) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?

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
O1 Cu1 O2 90.32(16) . . ?
O1 Cu1 O4 85.52(15) . . ?
O2 Cu1 O4 175.20(15) . . ?
O1 Cu1 N1 173.75(16) . 2_745 ?
O2 Cu1 N1 91.10(15) . 2_745 ?
O4 Cu1 N1 92.78(15) . 2_745 ?
O1 Cu1 O6 94.13(14) . . ?
O2 Cu1 O6 89.43(14) . . ?
O4 Cu1 O6 93.26(14) . . ?
N1 Cu1 O6 91.97(14) 2_745 . ?
O1 Cu1 O3 85.26(15) . . ?
O2 Cu1 O3 93.07(14) . . ?
O4 Cu1 O3 84.20(14) . . ?
N1 Cu1 O3 88.59(15) 2_745 . ?
O6 Cu1 O3 177.43(13) . . ?
O6 P1 O8 112.3(2) . . ?
O6 P1 O7 116.0(2) . . ?
O8 P1 O7 101.2(2) . . ?
O6 P1 C22 116.1(2) . . ?
O8 P1 C22 111.4(2) . . ?
O7 P1 C22 98.2(2) . . ?
P1 O6 Cu1 148.9(2) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 O2 Cu1 125.2(4) . . ?
C4 O4 Cu1 127.2(3) . . ?
C4 C5 C6 123.8(5) . . ?
C4 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C6 O3 Cu1 119.4(4) . . ?
C29 O8 P1 124.0(4) . . ?
C27 O7 P1 121.6(4) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 O5 N2 113.3(3) . . ?
C26 C23 C25 107.8(5) . . ?
C26 C23 C24 108.2(5) . . ?
C25 C23 C24 107.6(5) . . ?
C26 C23 C22 113.7(4) . . ?
C25 C23 C22 110.7(5) . . ?
C24 C23 C22 108.6(5) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C4 C5 130.5(5) . . ?
O4 C4 C9 112.7(5) . . ?
C5 C4 C9 116.7(5) . . ?
O3 C6 C5 129.2(6) . . ?
O3 C6 C10 115.6(6) . . ?
C5 C6 C10 115.2(6) . . ?
F11 C10 F10 106.6(10) . . ?
F11 C10 F12 105.2(9) . . ?
F10 C10 F12 103.7(9) . . ?
F11 C10 C6 113.2(9) . . ?
F10 C10 C6 114.8(7) . . ?
F12 C10 C6 112.5(9) . . ?
F9 C9 F8 108.9(7) . . ?
F9 C9 F7 102.3(8) . . ?
F8 C9 F7 102.4(7) . . ?
F9 C9 C4 114.1(7) . . ?
F8 C9 C4 117.1(7) . . ?
F7 C9 C4 110.3(6) . . ?
C30 C29 O8 112.7(7) . . ?
C30 C29 H29A 109.0 . . ?
O8 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
O8 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C27 O7 114.9(7) . . ?
C28 C27 H27A 108.5 . . ?
O7 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
O7 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C22 C23 111.3(4) . . ?
N2 C22 P1 116.9(3) . . ?
C23 C22 P1 113.2(4) . . ?
N2 C22 H22A 104.7 . . ?
C23 C22 H22A 104.7 . . ?
P1 C22 H22A 104.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 N2 C22 107.2(3) . . ?
O5 N2 C18 107.2(3) . . ?
C22 N2 C18 118.1(4) . . ?
C19 C18 N2 114.5(5) . . ?
C19 C18 C20 110.1(5) . . ?
N2 C18 C20 105.8(4) . . ?
C19 C18 C21 109.0(5) . . ?
N2 C18 C21 109.6(5) . . ?
C20 C18 C21 107.6(5) . . ?
O5 C16 C13 112.8(3) . . ?
O5 C16 C17 106.6(4) . . ?
C13 C16 C17 108.2(4) . . ?
O5 C16 H16A 109.7 . . ?
C13 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
O2 C3 C2 127.9(6) . . ?
O2 C3 C8 114.7(6) . . ?
C2 C3 C8 117.5(6) . . ?
F4 C8 F5 106.4(9) . . ?
F4 C8 F6 102.3(8) . . ?
F5 C8 F6 107.2(7) . . ?
F4 C8 C3 114.0(7) . . ?
F5 C8 C3 114.1(7) . . ?
F6 C8 C3 111.9(7) . . ?
C1 C2 C3 122.8(6) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
O1 C1 C2 126.6(6) . . ?
O1 C1 C7 113.5(7) . . ?
C2 C1 C7 119.9(7) . . ?
F3 C7 F1 105.3(11) . . ?
F3 C7 F2 107.1(11) . . ?
F1 C7 F2 102.5(9) . . ?
F3 C7 C1 114.2(9) . . ?
F1 C7 C1 112.5(9) . . ?
F2 C7 C1 114.1(8) . . ?
C1 O1 Cu1 126.2(4) . . ?
C11 N1 C15 115.7(4) . . ?
C11 N1 Cu1 121.1(3) . 2_755 ?
C15 N1 Cu1 123.0(3) . 2_755 ?
C12 C13 C14 116.0(5) . . ?
C12 C13 C16 120.6(4) . . ?
C14 C13 C16 123.2(4) . . ?
N1 C15 C14 123.2(4) . . ?
N1 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
N1 C11 C12 124.0(5) . . ?
N1 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?

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
O8 P1 O6 Cu1 87.0(5) . . . . ?
O7 P1 O6 Cu1 -28.7(5) . . . . ?
C22 P1 O6 Cu1 -143.2(4) . . . . ?
O1 Cu1 O6 P1 44.6(5) . . . . ?
O2 Cu1 O6 P1 134.9(5) . . . . ?
O4 Cu1 O6 P1 -41.2(5) . . . . ?
N1 Cu1 O6 P1 -134.1(5) 2_745 . . . ?
O3 Cu1 O6 P1 -32(3) . . . . ?
O1 Cu1 O2 C3 -7.6(4) . . . . ?
O4 Cu1 O2 C3 22(2) . . . . ?
N1 Cu1 O2 C3 166.3(4) 2_745 . . . ?
O6 Cu1 O2 C3 -101.8(4) . . . . ?
O3 Cu1 O2 C3 77.6(4) . . . . ?
O1 Cu1 O4 C4 61.4(4) . . . . ?
O2 Cu1 O4 C4 31(2) . . . . ?
N1 Cu1 O4 C4 -112.5(4) 2_745 . . . ?
O6 Cu1 O4 C4 155.3(4) . . . . ?
O3 Cu1 O4 C4 -24.2(4) . . . . ?
O1 Cu1 O3 C6 -65.6(5) . . . . ?
O2 Cu1 O3 C6 -155.7(5) . . . . ?
O4 Cu1 O3 C6 20.3(5) . . . . ?
N1 Cu1 O3 C6 113.3(5) 2_745 . . . ?
O6 Cu1 O3 C6 11(3) . . . . ?
O6 P1 O8 C29 17.6(5) . . . . ?
O7 P1 O8 C29 141.9(5) . . . . ?
C22 P1 O8 C29 -114.6(5) . . . . ?
O6 P1 O7 C27 56.8(6) . . . . ?
O8 P1 O7 C27 -64.9(6) . . . . ?
C22 P1 O7 C27 -178.8(5) . . . . ?
Cu1 O4 C4 C5 20.0(9) . . . . ?
Cu1 O4 C4 C9 -162.8(5) . . . . ?
C6 C5 C4 O4 1.5(11) . . . . ?
C6 C5 C4 C9 -175.7(7) . . . . ?
Cu1 O3 C6 C5 -10.9(9) . . . . ?
Cu1 O3 C6 C10 170.0(6) . . . . ?
C4 C5 C6 O3 -4.0(11) . . . . ?
C4 C5 C6 C10 175.1(8) . . . . ?
O3 C6 C10 F11 116.6(10) . . . . ?
C5 C6 C10 F11 -62.6(12) . . . . ?
O3 C6 C10 F10 -6.0(13) . . . . ?
C5 C6 C10 F10 174.8(8) . . . . ?
O3 C6 C10 F12 -124.3(9) . . . . ?
C5 C6 C10 F12 56.5(12) . . . . ?
O4 C4 C9 F9 59.6(10) . . . . ?
C5 C4 C9 F9 -122.8(8) . . . . ?
O4 C4 C9 F8 -171.5(7) . . . . ?
C5 C4 C9 F8 6.1(11) . . . . ?
O4 C4 C9 F7 -54.9(9) . . . . ?
C5 C4 C9 F7 122.7(7) . . . . ?
P1 O8 C29 C30 -125.7(7) . . . . ?
P1 O7 C27 C28 170.2(7) . . . . ?
C26 C23 C22 N2 61.1(6) . . . . ?
C25 C23 C22 N2 -177.4(4) . . . . ?
C24 C23 C22 N2 -59.5(6) . . . . ?
C26 C23 C22 P1 -73.1(5) . . . . ?
C25 C23 C22 P1 48.5(5) . . . . ?
C24 C23 C22 P1 166.4(4) . . . . ?
O6 P1 C22 N2 -93.3(4) . . . . ?
O8 P1 C22 N2 37.0(4) . . . . ?
O7 P1 C22 N2 142.5(3) . . . . ?
O6 P1 C22 C23 38.1(4) . . . . ?
O8 P1 C22 C23 168.4(3) . . . . ?
O7 P1 C22 C23 -86.1(4) . . . . ?
C16 O5 N2 C22 118.5(4) . . . . ?
C16 O5 N2 C18 -113.8(4) . . . . ?
C23 C22 N2 O5 -110.8(4) . . . . ?
P1 C22 N2 O5 21.5(4) . . . . ?
C23 C22 N2 C18 128.3(5) . . . . ?
P1 C22 N2 C18 -99.5(4) . . . . ?
O5 N2 C18 C19 -48.0(6) . . . . ?
C22 N2 C18 C19 73.0(6) . . . . ?
O5 N2 C18 C20 73.4(5) . . . . ?
C22 N2 C18 C20 -165.6(5) . . . . ?
O5 N2 C18 C21 -170.9(5) . . . . ?
C22 N2 C18 C21 -49.9(7) . . . . ?
N2 O5 C16 C13 112.1(4) . . . . ?
N2 O5 C16 C17 -129.2(4) . . . . ?
Cu1 O2 C3 C2 3.0(8) . . . . ?
Cu1 O2 C3 C8 -178.4(4) . . . . ?
O2 C3 C8 F4 -0.4(10) . . . . ?
C2 C3 C8 F4 178.3(8) . . . . ?
O2 C3 C8 F5 -122.9(8) . . . . ?
C2 C3 C8 F5 55.8(10) . . . . ?
O2 C3 C8 F6 115.1(8) . . . . ?
C2 C3 C8 F6 -66.2(9) . . . . ?
O2 C3 C2 C1 1.6(11) . . . . ?
C8 C3 C2 C1 -176.9(6) . . . . ?
C3 C2 C1 O1 2.8(11) . . . . ?
C3 C2 C1 C7 -179.9(8) . . . . ?
O1 C1 C7 F3 -23.0(15) . . . . ?
C2 C1 C7 F3 159.4(12) . . . . ?
O1 C1 C7 F1 97.0(10) . . . . ?
C2 C1 C7 F1 -80.6(11) . . . . ?
O1 C1 C7 F2 -146.7(9) . . . . ?
C2 C1 C7 F2 35.6(14) . . . . ?
C2 C1 O1 Cu1 -11.2(9) . . . . ?
C7 C1 O1 Cu1 171.4(6) . . . . ?
O2 Cu1 O1 C1 11.5(5) . . . . ?
O4 Cu1 O1 C1 -166.0(5) . . . . ?
N1 Cu1 O1 C1 -91.6(15) 2_745 . . . ?
O6 Cu1 O1 C1 101.0(5) . . . . ?
O3 Cu1 O1 C1 -81.5(5) . . . . ?
O5 C16 C13 C12 -143.7(5) . . . . ?
C17 C16 C13 C12 98.6(6) . . . . ?
O5 C16 C13 C14 42.5(6) . . . . ?
C17 C16 C13 C14 -75.2(5) . . . . ?
C11 N1 C15 C14 -0.5(7) . . . . ?
Cu1 N1 C15 C14 -175.3(3) 2_755 . . . ?
N1 C15 C14 C13 1.2(7) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C16 C13 C14 C15 172.9(4) . . . . ?
C14 C13 C12 C11 0.5(9) . . . . ?
C16 C13 C12 C11 -173.7(6) . . . . ?
C15 N1 C11 C12 -0.1(10) . . . . ?
Cu1 N1 C11 C12 174.7(6) 2_755 . . . ?
C13 C12 C11 N1 0.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_RRSS_8
_database_code_depnum_ccdc_archive 'CCDC 1483564'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 [RR-diethyl-(2,2-dimethyl-1-(tert-butyl-(1-(pyridine-2-yl)ethoxy)amino)
 propyl)phosphonate-N,O][SS-diethyl-(2,2-dimethyl-1-(tert-butyl-
 (1-(pyridine-2-yl)ethoxy)amino)propyl)phosphonate-N,O]tris[bis(1,1,1,5,5,5-
 hexafluoropentane-2,4-dionato)copper]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H80 Cu3 F36 N4 O20 P2'
_chemical_formula_sum            'C70 H80 Cu3 F36 N4 O20 P2'
_chemical_formula_weight         2233.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3890(6)
_cell_length_b                   17.4016(11)
_cell_length_c                   19.6691(12)
_cell_angle_alpha                63.746(2)
_cell_angle_beta                 77.272(3)
_cell_angle_gamma                87.428(3)
_cell_volume                     2806.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      20.98

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1129
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

# 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 -0.013 0.000 0.000 571 184 ' '
_platon_squeeze_details          
;
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74565
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         25.71
_reflns_number_total             10675
_reflns_number_gt                5033
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.0299P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10675
_refine_ls_number_parameters     742
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.014

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 1.0000 0.5000 0.5000 0.0518(2) Uani 1 2 d S . .
Cu2 Cu 0.69672(6) 0.72984(3) 0.81525(3) 0.0736(2) Uani 1 1 d . . .
P1 P 0.84032(11) 0.70184(7) 0.47556(6) 0.0550(3) Uani 1 1 d . . .
N1 N 0.5210(4) 0.68587(19) 0.79723(18) 0.0625(9) Uani 1 1 d . . .
N2 N 0.7475(3) 0.78742(18) 0.57059(16) 0.0509(8) Uani 1 1 d . . .
O1 O 0.6272(4) 0.7006(2) 0.93694(18) 0.0934(10) Uani 1 1 d . . .
O2 O 0.7881(3) 0.62186(18) 0.84361(16) 0.0796(8) Uani 1 1 d . . .
O3 O 0.8904(3) 0.7865(2) 0.78771(17) 0.0888(9) Uani 1 1 d . . .
O4 O 0.6072(3) 0.8391(2) 0.78647(17) 0.0857(9) Uani 1 1 d . . .
O5 O 0.6649(2) 0.70559(14) 0.60988(13) 0.0518(6) Uani 1 1 d . A .
O6 O 0.9293(19) 0.7361(7) 0.3849(8) 0.049(4) Uani 0.43(4) 1 d PD A 1
C13 C 0.858(3) 0.779(2) 0.3203(12) 0.19(2) Uani 0.43(4) 1 d PD A 1
H13A H 0.7811 0.8133 0.3326 0.231 Uiso 0.43(4) 1 calc PR A 1
H13B H 0.8153 0.7376 0.3091 0.231 Uiso 0.43(4) 1 calc PR A 1
O6' O 0.915(2) 0.7544(17) 0.3922(10) 0.134(7) Uani 0.57(4) 1 d PD A 2
C13' C 0.877(2) 0.8091(13) 0.3276(7) 0.094(6) Uani 0.57(4) 1 d PD A 2
H13' H 0.8536 0.8612 0.3330 0.112 Uiso 0.57(4) 1 calc PR A 2
H13" H 0.7868 0.7852 0.3265 0.112 Uiso 0.57(4) 1 calc PR A 2
O7 O 0.6779(3) 0.69876(17) 0.47133(14) 0.0612(7) Uani 1 1 d . A .
O8 O 0.8847(3) 0.51515(16) 0.42394(16) 0.0584(7) Uani 1 1 d . . .
O9 O 1.1644(2) 0.57315(16) 0.41910(16) 0.0578(7) Uani 1 1 d . . .
O10 O 0.8984(3) 0.61912(16) 0.51665(15) 0.0662(7) Uani 1 1 d . A .
F4 F 0.7039(8) 0.6128(6) 1.1067(4) 0.147(3) Uiso 0.563(8) 1 d PD B 1
F5 F 0.5037(7) 0.5443(5) 1.1124(4) 0.137(3) Uiso 0.563(8) 1 d PD B 1
F6 F 0.5365(9) 0.6898(5) 1.0759(4) 0.137(3) Uiso 0.563(8) 1 d PD B 1
F4' F 0.6586(14) 0.6908(8) 1.0779(6) 0.197(5) Uiso 0.437(8) 1 d PD B 2
F5' F 0.6287(10) 0.5602(6) 1.1262(4) 0.123(3) Uiso 0.437(8) 1 d PD B 2
F6' F 0.4594(9) 0.6493(6) 1.0799(4) 0.115(3) Uiso 0.437(8) 1 d PD B 2
F13 F 1.3234(4) 0.6855(3) 0.2232(2) 0.191(2) Uani 1 1 d . . .
F14 F 1.4240(3) 0.6142(3) 0.3118(2) 0.1698(16) Uani 1 1 d . . .
F15 F 1.3273(4) 0.7240(2) 0.3091(2) 0.1593(15) Uani 1 1 d . . .
C3 C 0.9316(4) 0.5541(3) 0.3523(3) 0.0588(11) Uani 1 1 d . C .
C4 C 1.0655(5) 0.5976(3) 0.3108(2) 0.0655(11) Uani 1 1 d . . .
H3 H 1.0859 0.6227 0.2567 0.079 Uiso 1 1 calc R . .
C5 C 1.3114(6) 0.6589(4) 0.2968(3) 0.0947(15) Uani 1 1 d . . .
C6 C 0.8672(4) 0.7834(2) 0.5089(2) 0.0542(10) Uani 1 1 d . A .
H6A H 0.8690 0.8387 0.4634 0.065 Uiso 1 1 calc R . .
C7 C 0.9698(11) 0.8338(6) 0.2544(4) 0.258(6) Uani 1 1 d D . .
H7A H 0.9260 0.8675 0.2114 0.387 Uiso 1 1 calc R A 1
H7B H 1.0407 0.7990 0.2401 0.387 Uiso 1 1 calc R A 1
H7C H 1.0171 0.8712 0.2679 0.387 Uiso 1 1 calc R A 1
C8 C 1.1703(4) 0.6045(3) 0.3482(3) 0.0592(11) Uani 1 1 d . . .
C10 C 0.8211(7) 0.5526(6) 0.3051(4) 0.0861(15) Uani 1 1 d . . .
F16 F 0.8774(15) 0.596(2) 0.2291(8) 0.152(9) Uani 0.55(3) 1 d P C 1
F17 F 0.718(2) 0.598(2) 0.3136(16) 0.158(10) Uani 0.55(3) 1 d P C 1
F18 F 0.794(4) 0.4793(9) 0.316(2) 0.196(15) Uani 0.55(3) 1 d P C 1
F16' F 0.6939(16) 0.514(3) 0.3480(8) 0.127(9) Uani 0.45(3) 1 d P C 2
F17' F 0.801(5) 0.6237(12) 0.254(3) 0.209(18) Uani 0.45(3) 1 d P C 2
F18' F 0.863(2) 0.508(3) 0.267(2) 0.145(11) Uani 0.45(3) 1 d P C 2
C11 C 1.0821(10) 0.8916(6) 0.7434(7) 0.134(3) Uani 1 1 d D . .
F7 F 1.1108(11) 0.9714(6) 0.7243(14) 0.214(8) Uani 0.709(19) 1 d PD D 1
F8 F 1.1295(14) 0.8556(9) 0.8093(7) 0.185(6) Uani 0.709(19) 1 d PD D 1
F9 F 1.1596(8) 0.8598(8) 0.7009(6) 0.154(4) Uani 0.709(19) 1 d PD D 1
F7' F 1.084(4) 0.926(3) 0.7929(17) 0.211(15) Uani 0.291(19) 1 d PD D 2
F8' F 1.105(3) 0.961(2) 0.6785(11) 0.21(2) Uani 0.291(19) 1 d PD D 2
F9' F 1.151(5) 0.8301(19) 0.788(4) 0.40(5) Uani 0.291(19) 1 d PD D 2
C12 C 0.4610(6) 0.6270(5) 0.4835(5) 0.192(4) Uani 1 1 d . A .
H12A H 0.4079 0.5721 0.5095 0.288 Uiso 1 1 calc R . .
H12B H 0.4812 0.6459 0.4283 0.288 Uiso 1 1 calc R . .
H12C H 0.4034 0.6678 0.4962 0.288 Uiso 1 1 calc R . .
C14 C 1.0377(5) 0.7021(3) 0.6012(3) 0.0947(16) Uani 1 1 d . A .
H14A H 1.0223 0.6516 0.5949 0.142 Uiso 1 1 calc R . .
H14B H 0.9668 0.7007 0.6451 0.142 Uiso 1 1 calc R . .
H14C H 1.1343 0.7038 0.6094 0.142 Uiso 1 1 calc R . .
C15 C 0.5873(5) 0.6203(4) 0.5064(3) 0.1110(17) Uani 1 1 d . . .
H15A H 0.6428 0.5776 0.4946 0.133 Uiso 1 1 calc R A .
H15B H 0.5652 0.5995 0.5624 0.133 Uiso 1 1 calc R . .
C19 C 0.6689(4) 0.6604(2) 0.6905(2) 0.0579(10) Uani 1 1 d . . .
H13 H 0.7455 0.6871 0.7011 0.069 Uiso 1 1 calc R A .
C20 C 0.7037(5) 0.5694(3) 0.7064(2) 0.0900(15) Uani 1 1 d . A .
H14 H 0.6278 0.5431 0.6966 0.135 Uiso 1 1 calc R . .
H16 H 0.7102 0.5375 0.7597 0.135 Uiso 1 1 calc R . .
H15 H 0.7954 0.5696 0.6730 0.135 Uiso 1 1 calc R . .
C21 C 0.5237(5) 0.6612(2) 0.7407(2) 0.0605(10) Uani 1 1 d . A .
C24 C 0.6713(7) 0.9094(3) 0.7654(3) 0.0876(15) Uani 1 1 d . D .
C25 C 0.5699(11) 0.9859(6) 0.7474(7) 0.130(2) Uani 1 1 d D . .
F10 F 0.436(3) 0.970(2) 0.791(2) 0.243(16) Uani 0.46(3) 1 d PD E 1
F11 F 0.583(3) 1.034(2) 0.782(2) 0.214(12) Uani 0.46(3) 1 d PD E 1
F12 F 0.592(3) 1.0309(13) 0.6705(7) 0.159(9) Uani 0.46(3) 1 d PD E 1
F10' F 0.6382(15) 1.0559(6) 0.7300(14) 0.167(9) Uani 0.54(3) 1 d PD E 2
F11' F 0.470(2) 0.9821(11) 0.7129(15) 0.163(9) Uani 0.54(3) 1 d PD E 2
F12' F 0.472(3) 0.9615(17) 0.8124(15) 0.246(17) Uani 0.54(3) 1 d PD E 2
C29 C 0.8177(7) 0.9276(3) 0.7536(3) 0.1098(18) Uani 1 1 d . . .
H21 H 0.8505 0.9838 0.7378 0.132 Uiso 1 1 calc R D .
C30 C 0.9170(6) 0.8658(4) 0.7642(3) 0.0948(15) Uani 1 1 d . D .
C36 C 0.7876(4) 0.5645(3) 0.9118(3) 0.0695(12) Uani 1 1 d . F .
C37 C 0.7284(5) 0.5650(3) 0.9801(3) 0.0880(15) Uani 1 1 d . . .
H35 H 0.7372 0.5169 1.0253 0.106 Uiso 1 1 calc R . .
C38 C 0.6540(5) 0.6331(4) 0.9876(3) 0.0811(14) Uani 1 1 d . B .
C39 C 0.5815(9) 0.6201(5) 1.0786(4) 0.151(3) Uani 1 1 d D . .
C43 C 0.8688(8) 0.4860(4) 0.9135(4) 0.0893(15) Uani 1 1 d D . .
F1 F 0.838(3) 0.4165(8) 0.9777(6) 0.137(7) Uani 0.58(3) 1 d PD F 1
F2 F 0.856(3) 0.4644(12) 0.8595(9) 0.112(5) Uani 0.58(3) 1 d PD F 1
F3 F 1.0126(9) 0.5013(8) 0.9002(16) 0.135(7) Uani 0.58(3) 1 d PD F 1
F1' F 0.772(2) 0.4287(15) 0.928(4) 0.200(15) Uani 0.42(3) 1 d PD F 2
F2' F 0.929(5) 0.452(2) 0.9735(19) 0.179(14) Uani 0.42(3) 1 d PD F 2
F3' F 0.958(4) 0.5028(12) 0.8511(14) 0.168(14) Uani 0.42(3) 1 d PD F 2
C47 C 0.3889(6) 0.6876(3) 0.8418(2) 0.0808(13) Uani 1 1 d . . .
H41 H 0.3856 0.7052 0.8804 0.097 Uiso 1 1 calc R . .
C48 C 0.2618(6) 0.6645(3) 0.8318(3) 0.0916(15) Uani 1 1 d . . .
H42 H 0.1735 0.6658 0.8638 0.110 Uiso 1 1 calc R . .
C49 C 0.2628(6) 0.6394(3) 0.7755(3) 0.0961(15) Uani 1 1 d . A .
H44 H 0.1761 0.6242 0.7678 0.115 Uiso 1 1 calc R . .
C50 C 0.3952(6) 0.6371(3) 0.7304(3) 0.0824(13) Uani 1 1 d . . .
H43 H 0.3985 0.6189 0.6922 0.099 Uiso 1 1 calc R A .
C51 C 0.6422(4) 0.8580(2) 0.5435(2) 0.0596(11) Uani 1 1 d . A .
C52 C 0.5652(5) 0.8557(3) 0.4848(3) 0.1087(18) Uani 1 1 d . . .
H52A H 0.6363 0.8603 0.4396 0.163 Uiso 1 1 calc R A .
H52B H 0.5026 0.9028 0.4701 0.163 Uiso 1 1 calc R . .
H52C H 0.5075 0.8026 0.5072 0.163 Uiso 1 1 calc R . .
C54 C 0.7304(5) 0.9437(3) 0.5092(3) 0.122(2) Uani 1 1 d . . .
H48 H 0.8052 0.9488 0.4652 0.183 Uiso 1 1 calc R A .
H49 H 0.7748 0.9461 0.5479 0.183 Uiso 1 1 calc R . .
H50 H 0.6666 0.9899 0.4932 0.183 Uiso 1 1 calc R . .
C100 C 1.1405(5) 0.7841(3) 0.4592(3) 0.1138(18) Uani 1 1 d . A .
H10A H 1.1318 0.8339 0.4126 0.171 Uiso 1 1 calc R . .
H10B H 1.1286 0.7334 0.4528 0.171 Uiso 1 1 calc R . .
H10C H 1.2352 0.7866 0.4693 0.171 Uiso 1 1 calc R . .
C101 C 1.0459(5) 0.8611(3) 0.5390(4) 0.127(2) Uani 1 1 d . A .
H10D H 1.0357 0.9116 0.4933 0.190 Uiso 1 1 calc R . .
H10E H 1.1426 0.8624 0.5473 0.190 Uiso 1 1 calc R . .
H10F H 0.9751 0.8592 0.5832 0.190 Uiso 1 1 calc R . .
C103 C 1.0213(4) 0.7817(3) 0.5281(3) 0.0747(12) Uani 1 1 d . . .
C102 C 0.5301(5) 0.8508(3) 0.6135(2) 0.114(2) Uani 1 1 d . . .
H10G H 0.5782 0.8522 0.6513 0.172 Uiso 1 1 calc R A .
H10H H 0.4726 0.7976 0.6357 0.172 Uiso 1 1 calc R . .
H10I H 0.4676 0.8979 0.5985 0.172 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 O8 1.954(2) . ?
Cu1 O8 1.954(2) 2_766 ?
Cu1 O9 1.959(3) . ?
Cu1 O9 1.959(3) 2_766 ?
Cu1 O10 2.366(2) 2_766 ?
Cu1 O10 2.366(2) . ?
Cu2 O2 1.928(3) . ?
Cu2 O4 1.939(3) . ?
Cu2 O3 1.956(3) . ?
Cu2 N1 2.011(3) . ?
Cu2 O1 2.163(3) . ?
P1 O6' 1.498(18) . ?
P1 O10 1.455(2) . ?
P1 O7 1.550(3) . ?
P1 O6 1.637(15) . ?
P1 C6 1.853(4) . ?
N1 C21 1.353(5) . ?
N1 C47 1.359(5) . ?
N2 O5 1.445(3) . ?
N2 C6 1.486(4) . ?
N2 C51 1.521(4) . ?
O1 C38 1.219(5) . ?
O2 C36 1.268(5) . ?
O3 C30 1.262(6) . ?
O4 C24 1.239(6) . ?
O5 C19 1.433(4) . ?
O6 C13 1.454(19) . ?
C13 C7 1.443(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O6' C13' 1.323(14) . ?
C13' C7 1.396(13) . ?
C13' H13' 0.9700 . ?
C13' H13" 0.9700 . ?
O7 C15 1.441(5) . ?
O8 C3 1.243(4) . ?
O9 C8 1.242(4) . ?
F4 C39 1.359(9) . ?
F5 C39 1.347(9) . ?
F6 C39 1.249(8) . ?
F4' C39 1.448(12) . ?
F5' C39 1.199(8) . ?
F6' C39 1.233(8) . ?
F13 C5 1.289(6) . ?
F14 C5 1.293(6) . ?
F15 C5 1.278(6) . ?
C3 C4 1.380(5) . ?
C3 C10 1.546(6) . ?
C4 C8 1.390(5) . ?
C4 H3 0.9300 . ?
C5 C8 1.533(6) . ?
C6 C103 1.569(5) . ?
C6 H6A 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 F18 1.223(13) . ?
C10 F17' 1.244(16) . ?
C10 F17 1.256(13) . ?
C10 F18' 1.296(17) . ?
C10 F16' 1.310(13) . ?
C10 F16 1.330(17) . ?
C11 F7 1.291(11) . ?
C11 F9 1.281(10) . ?
C11 F9' 1.297(19) . ?
C11 F8' 1.292(18) . ?
C11 F8 1.336(13) . ?
C11 F7' 1.353(18) . ?
C11 C30 1.547(9) . ?
C12 C15 1.342(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C103 1.524(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 C21 1.501(5) . ?
C19 C20 1.507(5) . ?
C19 H13 0.9800 . ?
C20 H14 0.9600 . ?
C20 H16 0.9600 . ?
C20 H15 0.9600 . ?
C21 C50 1.379(5) . ?
C24 C29 1.370(7) . ?
C24 C25 1.556(8) . ?
C25 F10' 1.273(13) . ?
C25 F11' 1.292(11) . ?
C25 F11 1.307(14) . ?
C25 F12' 1.305(16) . ?
C25 F10 1.317(18) . ?
C25 F12 1.331(13) . ?
F10 F11 1.74(5) . ?
C29 C30 1.366(6) . ?
C29 H21 0.9300 . ?
C36 C37 1.339(5) . ?
C36 C43 1.526(6) . ?
C37 C38 1.397(6) . ?
C37 H35 0.9300 . ?
C38 C39 1.684(8) . ?
C43 F3' 1.245(12) . ?
C43 F1' 1.273(13) . ?
C43 F1 1.288(10) . ?
C43 F2 1.303(10) . ?
C43 F2' 1.309(13) . ?
C43 F3 1.333(10) . ?
C47 C48 1.357(6) . ?
C47 H41 0.9300 . ?
C48 C49 1.357(6) . ?
C48 H42 0.9300 . ?
C49 C50 1.369(6) . ?
C49 H44 0.9300 . ?
C50 H43 0.9300 . ?
C51 C102 1.496(5) . ?
C51 C52 1.507(5) . ?
C51 C54 1.529(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H48 0.9600 . ?
C54 H49 0.9600 . ?
C54 H50 0.9600 . ?
C100 C103 1.541(6) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 C103 1.523(6) . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?

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
O8 Cu1 O8 180.000(1) . 2_766 ?
O8 Cu1 O9 92.34(11) . . ?
O8 Cu1 O9 87.66(11) 2_766 . ?
O8 Cu1 O9 87.66(11) . 2_766 ?
O8 Cu1 O9 92.34(11) 2_766 2_766 ?
O9 Cu1 O9 180.00(15) . 2_766 ?
O8 Cu1 O10 88.52(9) . 2_766 ?
O8 Cu1 O10 91.48(9) 2_766 2_766 ?
O9 Cu1 O10 88.82(9) . 2_766 ?
O9 Cu1 O10 91.18(9) 2_766 2_766 ?
O8 Cu1 O10 91.48(9) . . ?
O8 Cu1 O10 88.52(9) 2_766 . ?
O9 Cu1 O10 91.18(9) . . ?
O9 Cu1 O10 88.82(9) 2_766 . ?
O10 Cu1 O10 180.000(1) 2_766 . ?
O2 Cu2 O4 179.28(14) . . ?
O2 Cu2 O3 88.43(13) . . ?
O4 Cu2 O3 90.85(13) . . ?
O2 Cu2 N1 93.40(13) . . ?
O4 Cu2 N1 87.28(13) . . ?
O3 Cu2 N1 156.76(13) . . ?
O2 Cu2 O1 89.67(12) . . ?
O4 Cu2 O1 90.43(12) . . ?
O3 Cu2 O1 101.62(13) . . ?
N1 Cu2 O1 101.57(13) . . ?
O6' P1 O10 116.7(11) . . ?
O6' P1 O7 102.7(8) . . ?
O10 P1 O7 115.53(15) . . ?
O6' P1 O6 14.1(12) . . ?
O10 P1 O6 104.6(4) . . ?
O7 P1 O6 103.6(6) . . ?
O6' P1 C6 96.1(11) . . ?
O10 P1 C6 115.09(15) . . ?
O7 P1 C6 108.39(14) . . ?
O6 P1 C6 108.7(5) . . ?
C21 N1 C47 118.1(4) . . ?
C21 N1 Cu2 124.9(3) . . ?
C47 N1 Cu2 116.7(3) . . ?
O5 N2 C6 107.3(2) . . ?
O5 N2 C51 108.4(3) . . ?
C6 N2 C51 116.2(3) . . ?
C38 O1 Cu2 121.3(3) . . ?
C36 O2 Cu2 127.1(3) . . ?
C30 O3 Cu2 125.7(3) . . ?
C24 O4 Cu2 125.8(3) . . ?
C19 O5 N2 113.0(3) . . ?
C13 O6 P1 122.2(13) . . ?
O6 C13 C7 106.6(17) . . ?
O6 C13 H13A 110.4 . . ?
C7 C13 H13A 110.4 . . ?
O6 C13 H13B 110.4 . . ?
C7 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C13' O6' P1 136.7(18) . . ?
O6' C13' C7 122.0(15) . . ?
O6' C13' H13' 106.8 . . ?
C7 C13' H13' 106.8 . . ?
O6' C13' H13" 106.8 . . ?
C7 C13' H13" 106.9 . . ?
H13' C13' H13" 106.7 . . ?
C15 O7 P1 123.3(3) . . ?
C3 O8 Cu1 124.0(3) . . ?
C8 O9 Cu1 124.5(3) . . ?
P1 O10 Cu1 142.33(16) . . ?
O8 C3 C4 129.2(4) . . ?
O8 C3 C10 113.7(4) . . ?
C4 C3 C10 117.1(5) . . ?
C3 C4 C8 121.3(4) . . ?
C3 C4 H3 119.4 . . ?
C8 C4 H3 119.4 . . ?
F15 C5 F13 108.3(5) . . ?
F15 C5 F14 106.6(5) . . ?
F13 C5 F14 104.6(5) . . ?
F15 C5 C8 111.9(4) . . ?
F13 C5 C8 114.6(5) . . ?
F14 C5 C8 110.2(5) . . ?
N2 C6 C103 112.0(3) . . ?
N2 C6 P1 116.5(2) . . ?
C103 C6 P1 112.7(2) . . ?
N2 C6 H6A 104.8 . . ?
C103 C6 H6A 104.8 . . ?
P1 C6 H6A 104.8 . . ?
C13' C7 C13 25.9(15) . . ?
C13' C7 H7A 114.8 . . ?
C13 C7 H7A 109.5 . . ?
C13' C7 H7B 125.6 . . ?
C13 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C13' C7 H7C 84.2 . . ?
C13 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O9 C8 C4 128.4(4) . . ?
O9 C8 C5 114.4(4) . . ?
C4 C8 C5 117.1(4) . . ?
F18 C10 F17' 132.0(13) . . ?
F18 C10 F17 119.5(14) . . ?
F17' C10 F17 55.6(17) . . ?
F18 C10 F18' 45.0(11) . . ?
F17' C10 F18' 103.3(17) . . ?
F17 C10 F18' 138.9(11) . . ?
F18 C10 F16' 60.8(12) . . ?
F17' C10 F16' 108.9(15) . . ?
F17 C10 F16' 62.1(8) . . ?
F18' C10 F16' 101.6(13) . . ?
F18 C10 F16 105.7(14) . . ?
F17' C10 F16 46(2) . . ?
F17 C10 F16 100.7(12) . . ?
F18' C10 F16 63.0(11) . . ?
F16' C10 F16 135.2(8) . . ?
F18 C10 C3 111.0(8) . . ?
F17' C10 C3 115.3(10) . . ?
F17 C10 C3 108.7(8) . . ?
F18' C10 C3 112.4(9) . . ?
F16' C10 C3 113.9(6) . . ?
F16 C10 C3 110.7(9) . . ?
F7 C11 F9 117.0(14) . . ?
F7 C11 F9' 123(2) . . ?
F9 C11 F9' 73(3) . . ?
F7 C11 F8' 45.9(14) . . ?
F9 C11 F8' 82.5(19) . . ?
F9' C11 F8' 141(3) . . ?
F7 C11 F8 99.3(14) . . ?
F9 C11 F8 103.7(12) . . ?
F9' C11 F8 32(3) . . ?
F8' C11 F8 139.6(17) . . ?
F7 C11 F7' 53.8(12) . . ?
F9 C11 F7' 145.1(18) . . ?
F9' C11 F7' 85(3) . . ?
F8' C11 F7' 99(2) . . ?
F8 C11 F7' 53.3(18) . . ?
F7 C11 C30 114.2(9) . . ?
F9 C11 C30 113.2(8) . . ?
F9' C11 C30 110(2) . . ?
F8' C11 C30 106.4(15) . . ?
F8 C11 C30 107.3(10) . . ?
F7' C11 C30 99.8(15) . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C103 C14 H14A 109.5 . . ?
C103 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C103 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 O7 115.0(5) . . ?
C12 C15 H15A 108.5 . . ?
O7 C15 H15A 108.5 . . ?
C12 C15 H15B 108.5 . . ?
O7 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
O5 C19 C21 110.4(3) . . ?
O5 C19 C20 107.2(3) . . ?
C21 C19 C20 110.0(3) . . ?
O5 C19 H13 109.7 . . ?
C21 C19 H13 109.7 . . ?
C20 C19 H13 109.7 . . ?
C19 C20 H14 109.5 . . ?
C19 C20 H16 109.5 . . ?
H14 C20 H16 109.5 . . ?
C19 C20 H15 109.5 . . ?
H14 C20 H15 109.5 . . ?
H16 C20 H15 109.5 . . ?
N1 C21 C50 120.1(4) . . ?
N1 C21 C19 118.5(4) . . ?
C50 C21 C19 121.4(4) . . ?
O4 C24 C29 128.4(5) . . ?
O4 C24 C25 114.2(6) . . ?
C29 C24 C25 117.4(6) . . ?
F10' C25 F11' 122.5(13) . . ?
F10' C25 F11 42.7(14) . . ?
F11' C25 F11 130.3(11) . . ?
F10' C25 F12' 111.3(19) . . ?
F11' C25 F12' 90(2) . . ?
F11 C25 F12' 69.4(18) . . ?
F10' C25 F10 118(2) . . ?
F11' C25 F10 66(2) . . ?
F11 C25 F10 83(3) . . ?
F12' C25 F10 25(3) . . ?
F10' C25 F12 73.6(12) . . ?
F11' C25 F12 61.1(10) . . ?
F11 C25 F12 112.3(17) . . ?
F12' C25 F12 143.9(17) . . ?
F10 C25 F12 120(2) . . ?
F10' C25 C24 112.2(9) . . ?
F11' C25 C24 114.0(8) . . ?
F11 C25 C24 114.3(11) . . ?
F12' C25 C24 102.8(12) . . ?
F10 C25 C24 117.0(15) . . ?
F12 C25 C24 108.1(8) . . ?
C25 F10 F11 48.2(16) . . ?
C25 F11 F10 48.7(16) . . ?
C30 C29 C24 122.1(5) . . ?
C30 C29 H21 119.0 . . ?
C24 C29 H21 119.0 . . ?
O3 C30 C29 127.0(5) . . ?
O3 C30 C11 113.4(6) . . ?
C29 C30 C11 119.6(6) . . ?
O2 C36 C37 128.9(4) . . ?
O2 C36 C43 113.5(4) . . ?
C37 C36 C43 117.6(5) . . ?
C36 C37 C38 124.1(4) . . ?
C36 C37 H35 118.0 . . ?
C38 C37 H35 118.0 . . ?
O1 C38 C37 128.9(4) . . ?
O1 C38 C39 113.9(4) . . ?
C37 C38 C39 117.1(5) . . ?
F5' C39 F6' 131.8(9) . . ?
F5' C39 F6 133.1(8) . . ?
F6' C39 F6 47.5(5) . . ?
F5' C39 F4 48.2(5) . . ?
F6' C39 F4 143.4(8) . . ?
F6 C39 F4 102.5(8) . . ?
F5' C39 F5 62.6(6) . . ?
F6' C39 F5 83.1(8) . . ?
F6 C39 F5 126.8(9) . . ?
F4 C39 F5 110.8(7) . . ?
F5' C39 F4' 100.6(9) . . ?
F6' C39 F4' 97.6(8) . . ?
F6 C39 F4' 50.1(6) . . ?
F4 C39 F4' 55.5(6) . . ?
F5 C39 F4' 154.9(8) . . ?
F5' C39 C38 111.8(6) . . ?
F6' C39 C38 108.3(6) . . ?
F6 C39 C38 109.2(6) . . ?
F4 C39 C38 101.2(6) . . ?
F5 C39 C38 103.6(6) . . ?
F4' C39 C38 100.0(7) . . ?
F3' C43 F1' 111.2(16) . . ?
F3' C43 F1 131.6(8) . . ?
F1' C43 F1 56.6(14) . . ?
F3' C43 F2 53.0(15) . . ?
F1' C43 F2 59.6(18) . . ?
F1 C43 F2 105.5(9) . . ?
F3' C43 F2' 112.4(14) . . ?
F1' C43 F2' 104.0(14) . . ?
F1 C43 F2' 47.8(11) . . ?
F2 C43 F2' 134.6(11) . . ?
F3' C43 F3 54.2(15) . . ?
F1' C43 F3 142.9(9) . . ?
F1 C43 F3 104.8(10) . . ?
F2 C43 F3 103.5(9) . . ?
F2' C43 F3 62.7(14) . . ?
F3' C43 C36 111.8(8) . . ?
F1' C43 C36 106.6(9) . . ?
F1 C43 C36 116.5(7) . . ?
F2 C43 C36 114.9(5) . . ?
F2' C43 C36 110.3(11) . . ?
F3 C43 C36 110.4(7) . . ?
C48 C47 N1 122.2(4) . . ?
C48 C47 H41 118.9 . . ?
N1 C47 H41 118.9 . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H42 119.8 . . ?
C47 C48 H42 119.8 . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 H44 121.0 . . ?
C50 C49 H44 121.0 . . ?
C49 C50 C21 121.2(4) . . ?
C49 C50 H43 119.4 . . ?
C21 C50 H43 119.4 . . ?
C102 C51 C52 108.9(4) . . ?
C102 C51 N2 108.0(3) . . ?
C52 C51 N2 114.8(3) . . ?
C102 C51 C54 108.1(4) . . ?
C52 C51 C54 109.9(4) . . ?
N2 C51 C54 107.1(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C54 H48 109.5 . . ?
C51 C54 H49 109.5 . . ?
H48 C54 H49 109.5 . . ?
C51 C54 H50 109.5 . . ?
H48 C54 H50 109.5 . . ?
H49 C54 H50 109.5 . . ?
C103 C100 H10A 109.5 . . ?
C103 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C103 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C103 C101 H10D 109.5 . . ?
C103 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C103 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C101 C103 C14 108.8(4) . . ?
C101 C103 C100 108.4(4) . . ?
C14 C103 C100 108.3(4) . . ?
C101 C103 C6 109.0(3) . . ?
C14 C103 C6 113.1(3) . . ?
C100 C103 C6 109.1(4) . . ?
C51 C102 H10G 109.5 . . ?
C51 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C51 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu2 N1 C21 -65.3(3) . . . . ?
O4 Cu2 N1 C21 114.4(3) . . . . ?
O3 Cu2 N1 C21 28.6(5) . . . . ?
O1 Cu2 N1 C21 -155.7(3) . . . . ?
O2 Cu2 N1 C47 119.9(3) . . . . ?
O4 Cu2 N1 C47 -60.4(3) . . . . ?
O3 Cu2 N1 C47 -146.2(3) . . . . ?
O1 Cu2 N1 C47 29.5(3) . . . . ?
O2 Cu2 O1 C38 -1.4(4) . . . . ?
O4 Cu2 O1 C38 179.3(4) . . . . ?
O3 Cu2 O1 C38 -89.7(4) . . . . ?
N1 Cu2 O1 C38 92.0(4) . . . . ?
O4 Cu2 O2 C36 100(10) . . . . ?
O3 Cu2 O2 C36 104.0(4) . . . . ?
N1 Cu2 O2 C36 -99.2(4) . . . . ?
O1 Cu2 O2 C36 2.4(4) . . . . ?
O2 Cu2 O3 C30 -177.6(4) . . . . ?
O4 Cu2 O3 C30 2.4(4) . . . . ?
N1 Cu2 O3 C30 87.5(5) . . . . ?
O1 Cu2 O3 C30 -88.3(4) . . . . ?
O2 Cu2 O4 C24 0(10) . . . . ?
O3 Cu2 O4 C24 -4.2(4) . . . . ?
N1 Cu2 O4 C24 -161.0(4) . . . . ?
O1 Cu2 O4 C24 97.5(4) . . . . ?
C6 N2 O5 C19 117.4(3) . . . . ?
C51 N2 O5 C19 -116.3(3) . . . . ?
O6' P1 O6 C13 -70(5) . . . . ?
O10 P1 O6 C13 140(2) . . . . ?
O7 P1 O6 C13 18(2) . . . . ?
C6 P1 O6 C13 -97(2) . . . . ?
P1 O6 C13 C7 153.6(17) . . . . ?
O10 P1 O6' C13' 147(2) . . . . ?
O7 P1 O6' C13' 19(3) . . . . ?
O6 P1 O6' C13' 115(6) . . . . ?
C6 P1 O6' C13' -91(2) . . . . ?
P1 O6' C13' C7 -166(3) . . . . ?
O6' P1 O7 C15 129.2(12) . . . . ?
O10 P1 O7 C15 1.1(4) . . . . ?
O6 P1 O7 C15 114.8(5) . . . . ?
C6 P1 O7 C15 -129.8(3) . . . . ?
O8 Cu1 O8 C3 156(100) 2_766 . . . ?
O9 Cu1 O8 C3 5.5(3) . . . . ?
O9 Cu1 O8 C3 -174.5(3) 2_766 . . . ?
O10 Cu1 O8 C3 -83.3(3) 2_766 . . . ?
O10 Cu1 O8 C3 96.7(3) . . . . ?
O8 Cu1 O9 C8 -4.8(3) . . . . ?
O8 Cu1 O9 C8 175.2(3) 2_766 . . . ?
O9 Cu1 O9 C8 -178(100) 2_766 . . . ?
O10 Cu1 O9 C8 83.7(3) 2_766 . . . ?
O10 Cu1 O9 C8 -96.3(3) . . . . ?
O6' P1 O10 Cu1 -38.0(10) . . . . ?
O7 P1 O10 Cu1 82.9(3) . . . . ?
O6 P1 O10 Cu1 -30.3(7) . . . . ?
C6 P1 O10 Cu1 -149.6(2) . . . . ?
O8 Cu1 O10 P1 -31.2(3) . . . . ?
O8 Cu1 O10 P1 148.8(3) 2_766 . . . ?
O9 Cu1 O10 P1 61.2(3) . . . . ?
O9 Cu1 O10 P1 -118.8(3) 2_766 . . . ?
O10 Cu1 O10 P1 -163(100) 2_766 . . . ?
Cu1 O8 C3 C4 -3.4(6) . . . . ?
Cu1 O8 C3 C10 176.8(4) . . . . ?
O8 C3 C4 C8 -1.5(6) . . . . ?
C10 C3 C4 C8 178.2(4) . . . . ?
O5 N2 C6 C103 -110.2(3) . . . . ?
C51 N2 C6 C103 128.3(3) . . . . ?
O5 N2 C6 P1 21.6(3) . . . . ?
C51 N2 C6 P1 -99.9(3) . . . . ?
O6' P1 C6 N2 145.0(9) . . . . ?
O10 P1 C6 N2 -91.7(3) . . . . ?
O7 P1 C6 N2 39.4(3) . . . . ?
O6 P1 C6 N2 151.4(6) . . . . ?
O6' P1 C6 C103 -83.6(9) . . . . ?
O10 P1 C6 C103 39.7(3) . . . . ?
O7 P1 C6 C103 170.8(3) . . . . ?
O6 P1 C6 C103 -77.2(6) . . . . ?
O6' C13' C7 C13 88(4) . . . . ?
O6 C13 C7 C13' -68(3) . . . . ?
Cu1 O9 C8 C4 1.8(5) . . . . ?
Cu1 O9 C8 C5 -179.6(3) . . . . ?
C3 C4 C8 O9 2.5(6) . . . . ?
C3 C4 C8 C5 -176.2(4) . . . . ?
F15 C5 C8 O9 -61.8(6) . . . . ?
F13 C5 C8 O9 174.4(5) . . . . ?
F14 C5 C8 O9 56.7(6) . . . . ?
F15 C5 C8 C4 117.0(5) . . . . ?
F13 C5 C8 C4 -6.8(7) . . . . ?
F14 C5 C8 C4 -124.5(5) . . . . ?
O8 C3 C10 F18 -63(3) . . . . ?
C4 C3 C10 F18 117(3) . . . . ?
O8 C3 C10 F17' 130(3) . . . . ?
C4 C3 C10 F17' -50(3) . . . . ?
O8 C3 C10 F17 70(2) . . . . ?
C4 C3 C10 F17 -110(2) . . . . ?
O8 C3 C10 F18' -112(2) . . . . ?
C4 C3 C10 F18' 68(2) . . . . ?
O8 C3 C10 F16' 3(2) . . . . ?
C4 C3 C10 F16' -177(2) . . . . ?
O8 C3 C10 F16 179.6(17) . . . . ?
C4 C3 C10 F16 -0.2(18) . . . . ?
P1 O7 C15 C12 -166.4(5) . . . . ?
N2 O5 C19 C21 107.9(3) . . . . ?
N2 O5 C19 C20 -132.3(3) . . . . ?
C47 N1 C21 C50 -1.2(5) . . . . ?
Cu2 N1 C21 C50 -175.9(3) . . . . ?
C47 N1 C21 C19 179.1(3) . . . . ?
Cu2 N1 C21 C19 4.4(4) . . . . ?
O5 C19 C21 N1 -129.5(3) . . . . ?
C20 C19 C21 N1 112.4(4) . . . . ?
O5 C19 C21 C50 50.8(5) . . . . ?
C20 C19 C21 C50 -67.3(5) . . . . ?
Cu2 O4 C24 C29 3.6(8) . . . . ?
Cu2 O4 C24 C25 -179.0(5) . . . . ?
O4 C24 C25 F10' 176.4(14) . . . . ?
C29 C24 C25 F10' -5.9(17) . . . . ?
O4 C24 C25 F11' -38.7(19) . . . . ?
C29 C24 C25 F11' 139.1(17) . . . . ?
O4 C24 C25 F11 130(2) . . . . ?
C29 C24 C25 F11 -53(3) . . . . ?
O4 C24 C25 F12' 57(2) . . . . ?
C29 C24 C25 F12' -126(2) . . . . ?
O4 C24 C25 F10 35(3) . . . . ?
C29 C24 C25 F10 -147(3) . . . . ?
O4 C24 C25 F12 -104.4(16) . . . . ?
C29 C24 C25 F12 73.3(16) . . . . ?
F10' C25 F10 F11 -25(2) . . . . ?
F11' C25 F10 F11 -140.4(17) . . . . ?
F12' C25 F10 F11 55(6) . . . . ?
F12 C25 F10 F11 -112(2) . . . . ?
C24 C25 F10 F11 114(2) . . . . ?
F10' C25 F11 F10 146(2) . . . . ?
F11' C25 F11 F10 50(2) . . . . ?
F12' C25 F11 F10 -21(3) . . . . ?
F12 C25 F11 F10 119.8(19) . . . . ?
C24 C25 F11 F10 -117(2) . . . . ?
O4 C24 C29 C30 0.3(9) . . . . ?
C25 C24 C29 C30 -177.0(6) . . . . ?
Cu2 O3 C30 C29 0.3(8) . . . . ?
Cu2 O3 C30 C11 -177.2(6) . . . . ?
C24 C29 C30 O3 -2.5(9) . . . . ?
C24 C29 C30 C11 174.9(7) . . . . ?
F7 C11 C30 O3 -175.5(16) . . . . ?
F9 C11 C30 O3 47.2(11) . . . . ?
F9' C11 C30 O3 -33(4) . . . . ?
F8' C11 C30 O3 136(2) . . . . ?
F8 C11 C30 O3 -66.6(13) . . . . ?
F7' C11 C30 O3 -121(2) . . . . ?
F7 C11 C30 C29 7(2) . . . . ?
F9 C11 C30 C29 -130.5(9) . . . . ?
F9' C11 C30 C29 150(3) . . . . ?
F8' C11 C30 C29 -42(2) . . . . ?
F8 C11 C30 C29 115.7(11) . . . . ?
F7' C11 C30 C29 61(2) . . . . ?
Cu2 O2 C36 C37 -1.9(7) . . . . ?
Cu2 O2 C36 C43 179.1(4) . . . . ?
O2 C36 C37 C38 -0.6(8) . . . . ?
C43 C36 C37 C38 178.4(5) . . . . ?
Cu2 O1 C38 C37 -0.2(7) . . . . ?
Cu2 O1 C38 C39 -176.4(4) . . . . ?
C36 C37 C38 O1 1.7(9) . . . . ?
C36 C37 C38 C39 177.7(5) . . . . ?
O1 C38 C39 F5' -169.0(8) . . . . ?
C37 C38 C39 F5' 14.4(10) . . . . ?
O1 C38 C39 F6' 38.3(9) . . . . ?
C37 C38 C39 F6' -138.4(7) . . . . ?
O1 C38 C39 F6 -12.1(9) . . . . ?
C37 C38 C39 F6 171.2(7) . . . . ?
O1 C38 C39 F4 -119.8(6) . . . . ?
C37 C38 C39 F4 63.6(8) . . . . ?
O1 C38 C39 F5 125.4(5) . . . . ?
C37 C38 C39 F5 -51.2(7) . . . . ?
O1 C38 C39 F4' -63.2(8) . . . . ?
C37 C38 C39 F4' 120.1(7) . . . . ?
O2 C36 C43 F3' 22(3) . . . . ?
C37 C36 C43 F3' -157(3) . . . . ?
O2 C36 C43 F1' -100(3) . . . . ?
C37 C36 C43 F1' 81(3) . . . . ?
O2 C36 C43 F1 -160.3(18) . . . . ?
C37 C36 C43 F1 20(2) . . . . ?
O2 C36 C43 F2 -36.2(16) . . . . ?
C37 C36 C43 F2 144.6(15) . . . . ?
O2 C36 C43 F2' 148(3) . . . . ?
C37 C36 C43 F2' -31(3) . . . . ?
O2 C36 C43 F3 80.3(14) . . . . ?
C37 C36 C43 F3 -98.9(15) . . . . ?
C21 N1 C47 C48 0.8(6) . . . . ?
Cu2 N1 C47 C48 176.0(4) . . . . ?
N1 C47 C48 C49 -0.7(7) . . . . ?
C47 C48 C49 C50 0.9(7) . . . . ?
C48 C49 C50 C21 -1.3(7) . . . . ?
N1 C21 C50 C49 1.5(6) . . . . ?
C19 C21 C50 C49 -178.8(4) . . . . ?
O5 N2 C51 C102 58.6(4) . . . . ?
C6 N2 C51 C102 179.5(4) . . . . ?
O5 N2 C51 C52 -63.0(4) . . . . ?
C6 N2 C51 C52 57.9(5) . . . . ?
O5 N2 C51 C54 174.7(3) . . . . ?
C6 N2 C51 C54 -64.4(4) . . . . ?
N2 C6 C103 C101 -57.7(5) . . . . ?
P1 C6 C103 C101 168.7(3) . . . . ?
N2 C6 C103 C14 63.5(4) . . . . ?
P1 C6 C103 C14 -70.1(4) . . . . ?
N2 C6 C103 C100 -175.9(3) . . . . ?
P1 C6 C103 C100 50.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.71
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_RSSR_8
_database_code_depnum_ccdc_archive 'CCDC 1483565'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 [Diethyl-(2,2-dimethyl-1-(tert-butyl-(1-(pyridine-2-yl)ethoxy)amino)propyl)
 phosphonate-N,O]bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H39 Cu F12 N2 O8 P'
_chemical_formula_sum            'C30 H39 Cu F12 N2 O8 P'
_chemical_formula_weight         878.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   9.5604(2)
_cell_length_b                   19.9209(6)
_cell_length_c                   20.7180(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1030(10)
_cell_angle_gamma                90.00
_cell_volume                     3923.42(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7999
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71583
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.52
_reflns_number_total             9027
_reflns_number_gt                6896
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.0968P)²+4.5354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9027
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1851
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.021
_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 0.38128(4) 0.431451(19) 0.270934(18) 0.03480(13) Uani 1 1 d . . .
P1 P 0.02636(8) 0.35765(4) 0.22962(4) 0.0345(2) Uani 1 1 d . . .
C25 C 0.1292(8) 0.1905(4) 0.2948(4) 0.130(3) Uani 1 1 d . . .
H25A H 0.2157 0.1645 0.3050 0.195 Uiso 1 1 calc R . .
H25B H 0.0528 0.1604 0.2780 0.195 Uiso 1 1 calc R . .
H25C H 0.1042 0.2128 0.3341 0.195 Uiso 1 1 calc R . .
C23 C -0.0610(5) 0.2405(2) 0.0859(2) 0.0629(11) Uani 1 1 d . . .
H23A H -0.1056 0.2078 0.0550 0.094 Uiso 1 1 calc R . .
H23B H -0.1191 0.2465 0.1217 0.094 Uiso 1 1 calc R . .
H23C H 0.0323 0.2243 0.1031 0.094 Uiso 1 1 calc R . .
F3 F 0.3593(5) 0.26343(17) 0.4263(2) 0.1280(16) Uani 1 1 d . . .
F4 F 0.4153(8) 0.3278(2) 0.50462(17) 0.176(3) Uani 1 1 d . . .
F5 F 0.5611(5) 0.2996(2) 0.4438(2) 0.1328(17) Uani 1 1 d . . .
O2 O 0.3839(3) 0.50419(11) 0.20568(11) 0.0425(5) Uani 1 1 d . . .
F7 F 0.8437(4) 0.5719(3) 0.3367(2) 0.1274(17) Uani 1 1 d . . .
F8 F 0.6995(4) 0.63563(15) 0.37004(17) 0.0940(10) Uani 1 1 d . . .
F9 F 0.7387(6) 0.5401(2) 0.41213(17) 0.147(2) Uani 1 1 d . . .
F10 F 0.3908(9) 0.5890(2) 0.10594(18) 0.183(3) Uani 1 1 d . . .
F11 F 0.4460(5) 0.67001(15) 0.16678(18) 0.1102(13) Uani 1 1 d . . .
F12 F 0.2543(5) 0.6265(3) 0.1663(3) 0.181(3) Uani 1 1 d . . .
O8 O 0.1628(3) 0.38720(14) 0.25311(12) 0.0481(6) Uani 1 1 d . . .
O7 O 0.0244(3) 0.27923(12) 0.23060(13) 0.0493(6) Uani 1 1 d . . .
O6 O -0.0932(3) 0.37562(14) 0.27383(12) 0.0461(6) Uani 1 1 d . . .
O5 O 0.1556(2) 0.33320(11) 0.12212(11) 0.0342(5) Uani 1 1 d . . .
O4 O 0.3009(3) 0.49644(12) 0.32790(12) 0.0435(5) Uani 1 1 d . . .
O3 O 0.4124(3) 0.36489(11) 0.34243(11) 0.0408(5) Uani 1 1 d . . .
C26 C 0.5380(4) 0.58340(17) 0.26315(18) 0.0431(8) Uani 1 1 d . . .
H26A H 0.5609 0.6298 0.2651 0.052 Uiso 1 1 calc R . .
O1 O 0.5945(3) 0.47840(12) 0.31428(12) 0.0446(6) Uani 1 1 d . . .
C7 C -0.0956(4) 0.46154(18) 0.1463(2) 0.0481(9) Uani 1 1 d . . .
N1 N 0.4576(3) 0.36312(12) 0.21208(13) 0.0321(5) Uani 1 1 d . . .
C1 C 0.1508(6) 0.2397(3) 0.2470(3) 0.0747(15) Uani 1 1 d . . .
H1 H 0.1775 0.2172 0.2075 0.090 Uiso 1 1 calc R . .
H2 H 0.2290 0.2697 0.2637 0.090 Uiso 1 1 calc R . .
C2 C -0.0578(7) 0.3859(5) 0.3431(3) 0.115(3) Uani 1 1 d . . .
H2A H 0.0426 0.3740 0.3538 0.138 Uiso 1 1 calc R . .
H2B H -0.0669 0.4344 0.3520 0.138 Uiso 1 1 calc R . .
C3 C -0.0577(3) 0.38380(16) 0.15025(16) 0.0359(7) Uani 1 1 d . . .
H12 H -0.1498 0.3596 0.1442 0.043 Uiso 1 1 calc R . .
C4 C -0.1045(12) 0.4868(4) 0.0782(3) 0.158(5) Uani 1 1 d . . .
H4 H -0.1810 0.4637 0.0518 0.238 Uiso 1 1 calc R . .
H3 H -0.0154 0.4782 0.0603 0.238 Uiso 1 1 calc R . .
H5 H -0.1231 0.5352 0.0777 0.238 Uiso 1 1 calc R . .
C5 C 0.0070(7) 0.5053(3) 0.1860(5) 0.148(4) Uani 1 1 d . . .
H6 H 0.0928 0.5098 0.1644 0.223 Uiso 1 1 calc R . .
H8 H 0.0302 0.4852 0.2290 0.223 Uiso 1 1 calc R . .
H7 H -0.0347 0.5498 0.1908 0.223 Uiso 1 1 calc R . .
C6 C -0.2386(6) 0.4726(3) 0.1693(4) 0.101(2) Uani 1 1 d . . .
H11 H -0.2653 0.5199 0.1634 0.151 Uiso 1 1 calc R . .
H10 H -0.2351 0.4609 0.2154 0.151 Uiso 1 1 calc R . .
H9 H -0.3082 0.4443 0.1441 0.151 Uiso 1 1 calc R . .
N2 N 0.0215(3) 0.36154(14) 0.09534(13) 0.0364(6) Uani 1 1 d . . .
C8 C 0.2677(3) 0.38177(16) 0.12339(15) 0.0342(6) Uani 1 1 d . . .
H17 H 0.2474 0.4199 0.1524 0.041 Uiso 1 1 calc R . .
C9 C 0.3942(3) 0.34329(16) 0.15415(16) 0.0346(6) Uani 1 1 d . . .
C10 C 0.5736(4) 0.33055(18) 0.23732(18) 0.0416(7) Uani 1 1 d . . .
H16 H 0.6203 0.3456 0.2775 0.050 Uiso 1 1 calc R . .
C11 C 0.6277(4) 0.27594(18) 0.2072(2) 0.0480(9) Uani 1 1 d . . .
H15 H 0.7105 0.2542 0.2262 0.058 Uiso 1 1 calc R . .
C12 C 0.5604(4) 0.25366(19) 0.1497(2) 0.0524(10) Uani 1 1 d . . .
H14 H 0.5933 0.2152 0.1288 0.063 Uiso 1 1 calc R . .
C13 C 0.4433(4) 0.28831(19) 0.1226(2) 0.0473(8) Uani 1 1 d . . .
H13 H 0.3963 0.2743 0.0821 0.057 Uiso 1 1 calc R . .
C14 C 0.2929(4) 0.4092(2) 0.05699(18) 0.0497(9) Uani 1 1 d . . .
H20 H 0.3175 0.3722 0.0291 0.075 Uiso 1 1 calc R . .
H18 H 0.3702 0.4417 0.0619 0.075 Uiso 1 1 calc R . .
H19 H 0.2073 0.4313 0.0372 0.075 Uiso 1 1 calc R . .
C15 C -0.0464(4) 0.3072(2) 0.05185(19) 0.0507(9) Uani 1 1 d . . .
C16 C -0.1923(5) 0.3303(3) 0.0230(3) 0.0775(15) Uani 1 1 d . . .
H22 H -0.2502 0.3402 0.0581 0.116 Uiso 1 1 calc R . .
H21 H -0.2369 0.2948 -0.0047 0.116 Uiso 1 1 calc R . .
H23 H -0.1832 0.3709 -0.0030 0.116 Uiso 1 1 calc R . .
C17 C 0.0449(6) 0.2988(3) -0.0039(2) 0.0806(16) Uani 1 1 d . . .
H26 H 0.0559 0.3424 -0.0248 0.121 Uiso 1 1 calc R . .
H24 H -0.0001 0.2671 -0.0357 0.121 Uiso 1 1 calc R . .
H25 H 0.1376 0.2817 0.0132 0.121 Uiso 1 1 calc R . .
C18 C 0.2944(4) 0.48860(18) 0.38652(18) 0.0446(8) Uani 1 1 d . A .
C19 C 0.3344(5) 0.4330(2) 0.42521(19) 0.0574(11) Uani 1 1 d . . .
H28 H 0.3227 0.4345 0.4702 0.069 Uiso 1 1 calc R . .
C20 C 0.3906(4) 0.37592(18) 0.39992(17) 0.0452(8) Uani 1 1 d . . .
C21 C 0.4308(7) 0.3170(2) 0.4450(2) 0.0710(14) Uani 1 1 d . . .
C22 C 0.2340(7) 0.5499(3) 0.4195(3) 0.0735(14) Uani 1 1 d . . .
F1 F 0.192(5) 0.5950(10) 0.3806(8) 0.181(14) Uani 0.50(2) 1 d P A 1
F2 F 0.1238(17) 0.5336(7) 0.4478(10) 0.116(5) Uani 0.50(2) 1 d P A 1
F6 F 0.3094(16) 0.5722(13) 0.4654(15) 0.176(12) Uani 0.50(2) 1 d P A 1
F1' F 0.313(2) 0.6032(5) 0.4089(11) 0.113(6) Uani 0.50(2) 1 d P A 2
F2' F 0.1124(14) 0.5625(14) 0.3966(17) 0.188(15) Uani 0.50(2) 1 d P A 2
F6' F 0.248(4) 0.5480(7) 0.4808(6) 0.173(13) Uani 0.50(2) 1 d P A 2
C27 C 0.4381(4) 0.56139(17) 0.21517(17) 0.0421(8) Uani 1 1 d . . .
C28 C 0.6077(4) 0.54008(17) 0.30946(17) 0.0401(7) Uani 1 1 d . . .
C29 C 0.7184(5) 0.5720(2) 0.3595(2) 0.0578(10) Uani 1 1 d . . .
C30 C 0.3836(6) 0.6121(2) 0.1625(2) 0.0658(12) Uani 1 1 d . . .
C24 C -0.1297(16) 0.3534(5) 0.3826(4) 0.201(6) Uani 1 1 d . . .
H24A H -0.0949 0.3649 0.4275 0.301 Uiso 1 1 calc R . .
H24B H -0.1194 0.3051 0.3760 0.301 Uiso 1 1 calc R . .
H24C H -0.2292 0.3658 0.3743 0.301 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 O4 1.963(2) . ?
Cu1 O2 1.984(2) . ?
Cu1 O3 1.987(2) . ?
Cu1 N1 2.015(3) . ?
Cu1 O8 2.261(2) . ?
Cu1 O1 2.334(3) . ?
P1 O8 1.467(3) . ?
P1 O7 1.562(3) . ?
P1 O6 1.580(2) . ?
P1 C3 1.828(3) . ?
C25 C1 1.424(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 C15 1.517(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F3 C21 1.304(7) . ?
F4 C21 1.279(6) . ?
F5 C21 1.295(7) . ?
O2 C27 1.259(4) . ?
F7 C29 1.333(6) . ?
F8 C29 1.303(5) . ?
F9 C29 1.259(5) . ?
F10 C30 1.267(7) . ?
F11 C30 1.298(5) . ?
F12 C30 1.280(7) . ?
O7 C1 1.452(5) . ?
O6 C2 1.454(6) . ?
O5 C8 1.442(4) . ?
O5 N2 1.456(3) . ?
O4 C18 1.233(4) . ?
O3 C20 1.250(4) . ?
C26 C27 1.375(5) . ?
C26 C28 1.404(5) . ?
C26 H26A 0.9500 . ?
O1 C28 1.240(4) . ?
C7 C5 1.492(8) . ?
C7 C4 1.493(7) . ?
C7 C6 1.511(6) . ?
C7 C3 1.590(5) . ?
N1 C10 1.342(4) . ?
N1 C9 1.345(4) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C24 1.296(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.499(4) . ?
C3 H12 1.0000 . ?
C4 H4 0.9800 . ?
C4 H3 0.9800 . ?
C4 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H8 0.9800 . ?
C5 H7 0.9800 . ?
C6 H11 0.9800 . ?
C6 H10 0.9800 . ?
C6 H9 0.9800 . ?
N2 C15 1.511(4) . ?
C8 C9 1.514(5) . ?
C8 C14 1.523(5) . ?
C8 H17 1.0000 . ?
C9 C13 1.383(5) . ?
C10 C11 1.382(5) . ?
C10 H16 0.9500 . ?
C11 C12 1.367(6) . ?
C11 H15 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H14 0.9500 . ?
C13 H13 0.9500 . ?
C14 H20 0.9800 . ?
C14 H18 0.9800 . ?
C14 H19 0.9800 . ?
C15 C16 1.529(6) . ?
C15 C17 1.529(6) . ?
C16 H22 0.9800 . ?
C16 H21 0.9800 . ?
C16 H23 0.9800 . ?
C17 H26 0.9800 . ?
C17 H24 0.9800 . ?
C17 H25 0.9800 . ?
C18 C19 1.396(5) . ?
C18 C22 1.541(6) . ?
C19 C20 1.385(5) . ?
C19 H28 0.9500 . ?
C20 C21 1.523(5) . ?
C22 F6' 1.265(13) . ?
C22 F1 1.245(12) . ?
C22 F6 1.215(14) . ?
C22 F2 1.301(12) . ?
C22 F2' 1.234(12) . ?
C22 F1' 1.334(10) . ?
C27 C30 1.536(5) . ?
C28 C29 1.538(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O2 87.83(10) . . ?
O4 Cu1 O3 91.67(10) . . ?
O2 Cu1 O3 169.69(10) . . ?
O4 Cu1 N1 178.09(11) . . ?
O2 Cu1 N1 92.83(10) . . ?
O3 Cu1 N1 88.00(10) . . ?
O4 Cu1 O8 86.64(10) . . ?
O2 Cu1 O8 104.59(10) . . ?
O3 Cu1 O8 85.66(10) . . ?
N1 Cu1 O8 91.46(10) . . ?
O4 Cu1 O1 83.47(10) . . ?
O2 Cu1 O1 84.02(9) . . ?
O3 Cu1 O1 85.69(9) . . ?
N1 Cu1 O1 98.38(10) . . ?
O8 Cu1 O1 166.65(9) . . ?
O8 P1 O7 114.09(16) . . ?
O8 P1 O6 112.93(15) . . ?
O7 P1 O6 102.05(14) . . ?
O8 P1 C3 118.35(15) . . ?
O7 P1 C3 106.98(15) . . ?
O6 P1 C3 100.43(14) . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 O2 Cu1 126.1(2) . . ?
P1 O8 Cu1 169.92(16) . . ?
C1 O7 P1 122.3(3) . . ?
C2 O6 P1 119.8(3) . . ?
C8 O5 N2 111.7(2) . . ?
C18 O4 Cu1 124.9(2) . . ?
C20 O3 Cu1 124.5(2) . . ?
C27 C26 C28 122.7(3) . . ?
C27 C26 H26A 118.7 . . ?
C28 C26 H26A 118.7 . . ?
C28 O1 Cu1 117.2(2) . . ?
C5 C7 C4 107.0(7) . . ?
C5 C7 C6 107.7(5) . . ?
C4 C7 C6 106.6(5) . . ?
C5 C7 C3 114.1(3) . . ?
C4 C7 C3 111.5(4) . . ?
C6 C7 C3 109.6(3) . . ?
C10 N1 C9 118.8(3) . . ?
C10 N1 Cu1 115.3(2) . . ?
C9 N1 Cu1 125.5(2) . . ?
C25 C1 O7 110.9(4) . . ?
C25 C1 H1 109.5 . . ?
O7 C1 H1 109.5 . . ?
C25 C1 H2 109.5 . . ?
O7 C1 H2 109.5 . . ?
H1 C1 H2 108.0 . . ?
C24 C2 O6 118.0(7) . . ?
C24 C2 H2A 107.8 . . ?
O6 C2 H2A 107.8 . . ?
C24 C2 H2B 107.8 . . ?
O6 C2 H2B 107.8 . . ?
H2A C2 H2B 107.1 . . ?
N2 C3 C7 112.3(3) . . ?
N2 C3 P1 112.9(2) . . ?
C7 C3 P1 113.5(2) . . ?
N2 C3 H12 105.8 . . ?
C7 C3 H12 105.8 . . ?
P1 C3 H12 105.8 . . ?
C7 C4 H4 109.5 . . ?
C7 C4 H3 109.5 . . ?
H4 C4 H3 109.5 . . ?
C7 C4 H5 109.5 . . ?
H4 C4 H5 109.5 . . ?
H3 C4 H5 109.5 . . ?
C7 C5 H6 109.5 . . ?
C7 C5 H8 109.5 . . ?
H6 C5 H8 109.5 . . ?
C7 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
H8 C5 H7 109.5 . . ?
C7 C6 H11 109.5 . . ?
C7 C6 H10 109.5 . . ?
H11 C6 H10 109.5 . . ?
C7 C6 H9 109.5 . . ?
H11 C6 H9 109.5 . . ?
H10 C6 H9 109.5 . . ?
O5 N2 C3 108.7(2) . . ?
O5 N2 C15 104.8(3) . . ?
C3 N2 C15 116.4(3) . . ?
O5 C8 C9 103.1(2) . . ?
O5 C8 C14 114.4(3) . . ?
C9 C8 C14 111.5(3) . . ?
O5 C8 H17 109.2 . . ?
C9 C8 H17 109.2 . . ?
C14 C8 H17 109.2 . . ?
N1 C9 C13 120.7(3) . . ?
N1 C9 C8 119.4(3) . . ?
C13 C9 C8 119.9(3) . . ?
N1 C10 C11 122.6(3) . . ?
N1 C10 H16 118.7 . . ?
C11 C10 H16 118.7 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H15 120.5 . . ?
C10 C11 H15 120.5 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H14 120.7 . . ?
C13 C12 H14 120.7 . . ?
C12 C13 C9 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C9 C13 H13 119.9 . . ?
C8 C14 H20 109.5 . . ?
C8 C14 H18 109.5 . . ?
H20 C14 H18 109.5 . . ?
C8 C14 H19 109.5 . . ?
H20 C14 H19 109.5 . . ?
H18 C14 H19 109.5 . . ?
N2 C15 C23 113.9(3) . . ?
N2 C15 C16 109.5(4) . . ?
C23 C15 C16 108.7(4) . . ?
N2 C15 C17 106.5(3) . . ?
C23 C15 C17 110.2(4) . . ?
C16 C15 C17 107.9(4) . . ?
C15 C16 H22 109.5 . . ?
C15 C16 H21 109.5 . . ?
H22 C16 H21 109.5 . . ?
C15 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
H21 C16 H23 109.5 . . ?
C15 C17 H26 109.5 . . ?
C15 C17 H24 109.5 . . ?
H26 C17 H24 109.5 . . ?
C15 C17 H25 109.5 . . ?
H26 C17 H25 109.5 . . ?
H24 C17 H25 109.5 . . ?
O4 C18 C19 128.8(3) . . ?
O4 C18 C22 113.3(4) . . ?
C19 C18 C22 117.8(4) . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H28 119.1 . . ?
C18 C19 H28 119.1 . . ?
O3 C20 C19 128.0(3) . . ?
O3 C20 C21 113.1(3) . . ?
C19 C20 C21 118.9(3) . . ?
F4 C21 F5 105.9(6) . . ?
F4 C21 F3 108.3(5) . . ?
F5 C21 F3 104.5(5) . . ?
F4 C21 C20 114.5(4) . . ?
F5 C21 C20 112.1(4) . . ?
F3 C21 C20 111.0(4) . . ?
F6' C22 F1 131.5(10) . . ?
F6' C22 F6 40.1(11) . . ?
F1 C22 F6 111.6(14) . . ?
F6' C22 F2 62.6(11) . . ?
F1 C22 F2 104.3(14) . . ?
F6 C22 F2 100.3(12) . . ?
F6' C22 F2' 112.6(14) . . ?
F1 C22 F2' 51.4(12) . . ?
F6 C22 F2' 133.1(10) . . ?
F2 C22 F2' 56.5(14) . . ?
F6' C22 F1' 100.9(11) . . ?
F1 C22 F1' 58.1(14) . . ?
F6 C22 F1' 62.5(13) . . ?
F2 C22 F1' 140.6(7) . . ?
F2' C22 F1' 107.7(14) . . ?
F6' C22 C18 114.7(8) . . ?
F1 C22 C18 113.4(7) . . ?
F6 C22 C18 114.7(8) . . ?
F2 C22 C18 111.2(7) . . ?
F2' C22 C18 111.9(7) . . ?
F1' C22 C18 108.2(6) . . ?
O2 C27 C26 130.1(3) . . ?
O2 C27 C30 112.4(3) . . ?
C26 C27 C30 117.5(3) . . ?
O1 C28 C26 128.3(3) . . ?
O1 C28 C29 115.0(3) . . ?
C26 C28 C29 116.7(3) . . ?
F9 C29 F8 110.9(4) . . ?
F9 C29 F7 104.2(5) . . ?
F8 C29 F7 101.9(4) . . ?
F9 C29 C28 114.0(4) . . ?
F8 C29 C28 114.7(4) . . ?
F7 C29 C28 110.0(4) . . ?
F10 C30 F12 106.7(6) . . ?
F10 C30 F11 108.4(5) . . ?
F12 C30 F11 103.6(5) . . ?
F10 C30 C27 111.8(4) . . ?
F12 C30 C27 111.2(4) . . ?
F11 C30 C27 114.6(4) . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cu1 O2 C27 52.8(3) . . . . ?
O3 Cu1 O2 C27 -34.6(7) . . . . ?
N1 Cu1 O2 C27 -129.0(3) . . . . ?
O8 Cu1 O2 C27 138.8(3) . . . . ?
O1 Cu1 O2 C27 -30.8(3) . . . . ?
O7 P1 O8 Cu1 89.2(11) . . . . ?
O6 P1 O8 Cu1 -154.9(10) . . . . ?
C3 P1 O8 Cu1 -38.0(11) . . . . ?
O4 Cu1 O8 P1 138.3(11) . . . . ?
O2 Cu1 O8 P1 51.4(11) . . . . ?
O3 Cu1 O8 P1 -129.8(11) . . . . ?
N1 Cu1 O8 P1 -41.9(11) . . . . ?
O1 Cu1 O8 P1 -180(100) . . . . ?
O8 P1 O7 C1 -6.1(4) . . . . ?
O6 P1 O7 C1 -128.2(3) . . . . ?
C3 P1 O7 C1 126.8(3) . . . . ?
O8 P1 O6 C2 -31.2(5) . . . . ?
O7 P1 O6 C2 91.7(5) . . . . ?
C3 P1 O6 C2 -158.2(5) . . . . ?
O2 Cu1 O4 C18 -165.0(3) . . . . ?
O3 Cu1 O4 C18 4.7(3) . . . . ?
N1 Cu1 O4 C18 85(3) . . . . ?
O8 Cu1 O4 C18 90.2(3) . . . . ?
O1 Cu1 O4 C18 -80.8(3) . . . . ?
O4 Cu1 O3 C20 -5.0(3) . . . . ?
O2 Cu1 O3 C20 82.0(6) . . . . ?
N1 Cu1 O3 C20 176.8(3) . . . . ?
O8 Cu1 O3 C20 -91.5(3) . . . . ?
O1 Cu1 O3 C20 78.3(3) . . . . ?
O4 Cu1 O1 C28 -55.3(3) . . . . ?
O2 Cu1 O1 C28 33.2(3) . . . . ?
O3 Cu1 O1 C28 -147.4(3) . . . . ?
N1 Cu1 O1 C28 125.2(3) . . . . ?
O8 Cu1 O1 C28 -97.7(5) . . . . ?
O4 Cu1 N1 C10 -124(3) . . . . ?
O2 Cu1 N1 C10 125.8(2) . . . . ?
O3 Cu1 N1 C10 -43.9(2) . . . . ?
O8 Cu1 N1 C10 -129.5(2) . . . . ?
O1 Cu1 N1 C10 41.4(2) . . . . ?
O4 Cu1 N1 C9 48(3) . . . . ?
O2 Cu1 N1 C9 -61.8(2) . . . . ?
O3 Cu1 N1 C9 128.5(2) . . . . ?
O8 Cu1 N1 C9 42.9(2) . . . . ?
O1 Cu1 N1 C9 -146.1(2) . . . . ?
P1 O7 C1 C25 130.2(6) . . . . ?
P1 O6 C2 C24 -129.2(9) . . . . ?
C5 C7 C3 N2 -95.5(6) . . . . ?
C4 C7 C3 N2 25.9(6) . . . . ?
C6 C7 C3 N2 143.7(4) . . . . ?
C5 C7 C3 P1 34.1(6) . . . . ?
C4 C7 C3 P1 155.5(6) . . . . ?
C6 C7 C3 P1 -86.7(4) . . . . ?
O8 P1 C3 N2 66.9(3) . . . . ?
O7 P1 C3 N2 -63.6(3) . . . . ?
O6 P1 C3 N2 -169.7(2) . . . . ?
O8 P1 C3 C7 -62.4(3) . . . . ?
O7 P1 C3 C7 167.1(2) . . . . ?
O6 P1 C3 C7 60.9(3) . . . . ?
C8 O5 N2 C3 -96.8(3) . . . . ?
C8 O5 N2 C15 138.1(3) . . . . ?
C7 C3 N2 O5 121.8(3) . . . . ?
P1 C3 N2 O5 -8.2(3) . . . . ?
C7 C3 N2 C15 -120.3(3) . . . . ?
P1 C3 N2 C15 109.8(3) . . . . ?
N2 O5 C8 C9 178.4(2) . . . . ?
N2 O5 C8 C14 -60.4(3) . . . . ?
C10 N1 C9 C13 3.1(5) . . . . ?
Cu1 N1 C9 C13 -169.1(2) . . . . ?
C10 N1 C9 C8 -176.9(3) . . . . ?
Cu1 N1 C9 C8 10.9(4) . . . . ?
O5 C8 C9 N1 -115.5(3) . . . . ?
C14 C8 C9 N1 121.3(3) . . . . ?
O5 C8 C9 C13 64.5(4) . . . . ?
C14 C8 C9 C13 -58.7(4) . . . . ?
C9 N1 C10 C11 -2.3(5) . . . . ?
Cu1 N1 C10 C11 170.7(3) . . . . ?
N1 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 2.4(6) . . . . ?
C11 C12 C13 C9 -1.5(6) . . . . ?
N1 C9 C13 C12 -1.3(5) . . . . ?
C8 C9 C13 C12 178.7(3) . . . . ?
O5 N2 C15 C23 55.6(4) . . . . ?
C3 N2 C15 C23 -64.4(4) . . . . ?
O5 N2 C15 C16 177.6(3) . . . . ?
C3 N2 C15 C16 57.5(4) . . . . ?
O5 N2 C15 C17 -66.0(4) . . . . ?
C3 N2 C15 C17 173.9(4) . . . . ?
Cu1 O4 C18 C19 -3.2(6) . . . . ?
Cu1 O4 C18 C22 176.5(3) . . . . ?
O4 C18 C19 C20 0.1(7) . . . . ?
C22 C18 C19 C20 -179.5(4) . . . . ?
Cu1 O3 C20 C19 4.0(6) . . . . ?
Cu1 O3 C20 C21 -177.0(3) . . . . ?
C18 C19 C20 O3 -0.6(7) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
O3 C20 C21 F4 177.2(6) . . . . ?
C19 C20 C21 F4 -3.8(8) . . . . ?
O3 C20 C21 F5 56.6(6) . . . . ?
C19 C20 C21 F5 -124.3(5) . . . . ?
O3 C20 C21 F3 -59.8(6) . . . . ?
C19 C20 C21 F3 119.2(5) . . . . ?
O4 C18 C22 F6' -168.8(19) . . . . ?
C19 C18 C22 F6' 10.9(19) . . . . ?
O4 C18 C22 F1 5(2) . . . . ?
C19 C18 C22 F1 -175(2) . . . . ?
O4 C18 C22 F6 -125(2) . . . . ?
C19 C18 C22 F6 55(2) . . . . ?
O4 C18 C22 F2 122.6(12) . . . . ?
C19 C18 C22 F2 -57.7(13) . . . . ?
O4 C18 C22 F2' 61(2) . . . . ?
C19 C18 C22 F2' -119(2) . . . . ?
O4 C18 C22 F1' -57.0(13) . . . . ?
C19 C18 C22 F1' 122.6(13) . . . . ?
Cu1 O2 C27 C26 19.6(6) . . . . ?
Cu1 O2 C27 C30 -162.3(3) . . . . ?
C28 C26 C27 O2 5.6(6) . . . . ?
C28 C26 C27 C30 -172.4(4) . . . . ?
Cu1 O1 C28 C26 -25.3(5) . . . . ?
Cu1 O1 C28 C29 157.0(3) . . . . ?
C27 C26 C28 O1 1.5(6) . . . . ?
C27 C26 C28 C29 179.1(4) . . . . ?
O1 C28 C29 F9 -27.5(6) . . . . ?
C26 C28 C29 F9 154.6(5) . . . . ?
O1 C28 C29 F8 -156.9(4) . . . . ?
C26 C28 C29 F8 25.2(6) . . . . ?
O1 C28 C29 F7 89.0(5) . . . . ?
C26 C28 C29 F7 -88.9(5) . . . . ?
O2 C27 C30 F10 -50.0(7) . . . . ?
C26 C27 C30 F10 128.3(6) . . . . ?
O2 C27 C30 F12 69.1(6) . . . . ?
C26 C27 C30 F12 -112.6(5) . . . . ?
O2 C27 C30 F11 -173.9(4) . . . . ?
C26 C27 C30 F11 4.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.147
