# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_erk7271
_database_code_depnum_ccdc_archive 'CCDC 1422058'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 Cu F6 N6 P'
_chemical_formula_weight         847.39

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   32.1326(6)
_cell_length_b                   12.6582(2)
_cell_length_c                   22.0163(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7580(10)
_cell_angle_gamma                90.00
_cell_volume                     8850.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7959
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25706
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7650
_reflns_number_gt                5457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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. 

 A disordered CHCl3 molecule was found in the asymmetrical unit and could
 not be satisfactorily refined. The program SQUEEZE (A. L. Spek J. Appl. 
 Cryst., 2003, 36, 7-13) was therefore used to remove mathematically the 
 effect of the solvent.
 The quoted formula and derived parameters are not included the squeezed
 solvent molecule.
 One disordered over two positions PF6 anion was found in 
 the asymmetrical unit. Several restraints (SADI, SAME, ISOR and SIMU) were
 used in order to improve refinement stability.
;

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 0.500 0.020 0.250 163 21 ' '
2 0.500 -0.020 0.750 163 21 ' '
3 0.000 0.520 0.250 163 21 ' '
4 0.000 0.480 0.750 163 21 ' '


_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)+(0.0937P)²+37.1066P] 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         7650
_refine_ls_number_parameters     579
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.073
_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 0.62029(2) 0.33795(5) 0.50052(3) 0.0529(2) Uani 1 1 d . . .
N3B N 0.63117(13) 0.3839(3) 0.58945(17) 0.0440(9) Uani 1 1 d . . .
N3A N 0.62579(14) 0.3931(3) 0.41432(19) 0.0485(10) Uani 1 1 d . . .
N1B N 0.57288(14) 0.2848(3) 0.5948(2) 0.0520(10) Uani 1 1 d . . .
N1A N 0.64331(15) 0.2216(3) 0.40150(18) 0.0534(11) Uani 1 1 d . . .
N2A N 0.64383(14) 0.2079(3) 0.46310(18) 0.0488(10) Uani 1 1 d . . .
N2B N 0.56658(14) 0.2820(3) 0.5320(2) 0.0523(11) Uani 1 1 d . . .
C8B C 0.60679(17) 0.3462(4) 0.6242(2) 0.0485(12) Uani 1 1 d . . .
C8A C 0.63547(19) 0.3234(4) 0.3768(2) 0.0536(13) Uani 1 1 d . . .
C9B C 0.6096(2) 0.3615(5) 0.6917(3) 0.0707(17) Uani 1 1 d . . .
H911 H 0.6116 0.2933 0.7120 0.106 Uiso 1 1 calc R . .
H912 H 0.5847 0.3982 0.7004 0.106 Uiso 1 1 calc R . .
H913 H 0.6344 0.4030 0.7068 0.106 Uiso 1 1 calc R . .
C9A C 0.6385(3) 0.3343(5) 0.3103(2) 0.0748(19) Uani 1 1 d . . .
H901 H 0.6281 0.4033 0.2960 0.112 Uiso 1 1 calc R . .
H902 H 0.6216 0.2799 0.2873 0.112 Uiso 1 1 calc R . .
H903 H 0.6676 0.3268 0.3043 0.112 Uiso 1 1 calc R . .
C7A C 0.65134(17) 0.1045(4) 0.4721(2) 0.0496(12) Uani 1 1 d . . .
C7B C 0.53240(18) 0.2212(4) 0.5176(3) 0.0578(14) Uani 1 1 d . . .
C6A C 0.65501(19) 0.0491(4) 0.5283(3) 0.0585(14) Uani 1 1 d . . .
H6A H 0.6520 0.0833 0.5653 0.070 Uiso 1 1 calc R . .
C6B C 0.5125(2) 0.1913(5) 0.4583(3) 0.0740(18) Uani 1 1 d . . .
H6B H 0.5230 0.2128 0.4228 0.089 Uiso 1 1 calc R . .
C5A C 0.6632(2) -0.0568(5) 0.5262(3) 0.0688(16) Uani 1 1 d . . .
H5A H 0.6660 -0.0960 0.5629 0.083 Uiso 1 1 calc R . .
C5B C 0.4775(2) 0.1300(5) 0.4550(4) 0.087(2) Uani 1 1 d . . .
H5B H 0.4637 0.1082 0.4163 0.105 Uiso 1 1 calc R . .
C4B C 0.4612(2) 0.0981(5) 0.5084(5) 0.095(3) Uani 1 1 d . . .
H4B H 0.4364 0.0577 0.5035 0.114 Uiso 1 1 calc R . .
C4A C 0.6676(2) -0.1098(5) 0.4706(3) 0.0743(18) Uani 1 1 d . . .
H4A H 0.6730 -0.1829 0.4716 0.089 Uiso 1 1 calc R . .
C3B C 0.4796(2) 0.1226(5) 0.5663(4) 0.083(2) Uani 1 1 d . . .
H3B H 0.4686 0.0988 0.6011 0.100 Uiso 1 1 calc R . .
C3A C 0.6642(2) -0.0578(4) 0.4164(3) 0.0710(18) Uani 1 1 d . . .
H3A H 0.6673 -0.0932 0.3798 0.085 Uiso 1 1 calc R . .
C2A C 0.65583(19) 0.0522(4) 0.4168(2) 0.0559(14) Uani 1 1 d . . .
C2B C 0.51673(18) 0.1867(4) 0.5715(3) 0.0642(16) Uani 1 1 d . . .
C1A C 0.6504(2) 0.1301(4) 0.3726(3) 0.0616(15) Uani 1 1 d . . .
H1A H 0.6515 0.1216 0.3305 0.074 Uiso 1 1 calc R . .
C1B C 0.54362(19) 0.2290(4) 0.6195(3) 0.0635(15) Uani 1 1 d . . .
H1B H 0.5421 0.2209 0.6615 0.076 Uiso 1 1 calc R . .
C11B C 0.66448(17) 0.4553(4) 0.6151(2) 0.0488(12) Uani 1 1 d . . .
C11A C 0.61927(18) 0.4998(4) 0.3919(2) 0.0511(13) Uani 1 1 d . . .
C12A C 0.57798(19) 0.5374(5) 0.3798(3) 0.0605(14) Uani 1 1 d . . .
C12B C 0.70474(18) 0.4144(4) 0.6347(3) 0.0583(14) Uani 1 1 d . . .
C13B C 0.7357(2) 0.4853(5) 0.6570(3) 0.0765(18) Uani 1 1 d . . .
H13B H 0.7631 0.4606 0.6706 0.092 Uiso 1 1 calc R . .
C13A C 0.5723(2) 0.6414(5) 0.3602(3) 0.0716(17) Uani 1 1 d . . .
H13A H 0.5448 0.6691 0.3528 0.086 Uiso 1 1 calc R . .
C14A C 0.6052(3) 0.7044(5) 0.3515(3) 0.077(2) Uani 1 1 d . . .
H14A H 0.6002 0.7736 0.3367 0.093 Uiso 1 1 calc R . .
C14B C 0.7273(2) 0.5934(5) 0.6599(3) 0.080(2) Uani 1 1 d . . .
H14B H 0.7489 0.6406 0.6757 0.096 Uiso 1 1 calc R . .
C15A C 0.6462(2) 0.6662(4) 0.3645(3) 0.0703(17) Uani 1 1 d . . .
H15A H 0.6687 0.7109 0.3591 0.084 Uiso 1 1 calc R . .
C15B C 0.6879(2) 0.6301(5) 0.6401(3) 0.0694(17) Uani 1 1 d . . .
H15B H 0.6827 0.7030 0.6415 0.083 Uiso 1 1 calc R . .
C16B C 0.65520(18) 0.5628(4) 0.6176(2) 0.0552(13) Uani 1 1 d . . .
C16A C 0.6547(2) 0.5629(4) 0.3853(2) 0.0565(14) Uani 1 1 d . . .
C17B C 0.7140(2) 0.2983(5) 0.6311(3) 0.0680(16) Uani 1 1 d . . .
H17B H 0.6867 0.2608 0.6231 0.082 Uiso 1 1 calc R . .
C17A C 0.5416(2) 0.4677(5) 0.3882(4) 0.080(2) Uani 1 1 d . . .
H17A H 0.5548 0.4092 0.4141 0.096 Uiso 1 1 calc R . .
C18B C 0.7377(3) 0.2569(6) 0.6922(4) 0.100(2) Uani 1 1 d . . .
H18A H 0.7439 0.1825 0.6882 0.150 Uiso 1 1 calc R . .
H18B H 0.7204 0.2664 0.7242 0.150 Uiso 1 1 calc R . .
H18C H 0.7638 0.2958 0.7028 0.150 Uiso 1 1 calc R . .
C18A C 0.5245(5) 0.4148(13) 0.3289(7) 0.196(6) Uani 1 1 d U . .
H18D H 0.5144 0.4679 0.2984 0.294 Uiso 1 1 calc R . .
H18E H 0.5014 0.3686 0.3350 0.294 Uiso 1 1 calc R . .
H18F H 0.5466 0.3735 0.3147 0.294 Uiso 1 1 calc R . .
C19B C 0.7374(2) 0.2747(6) 0.5779(3) 0.086(2) Uani 1 1 d . . .
H19A H 0.7646 0.3097 0.5846 0.129 Uiso 1 1 calc R . .
H19B H 0.7212 0.3001 0.5400 0.129 Uiso 1 1 calc R . .
H19C H 0.7416 0.1990 0.5751 0.129 Uiso 1 1 calc R . .
C19A C 0.5114(4) 0.5143(9) 0.4259(6) 0.154(4) Uani 1 1 d U . .
H19D H 0.4900 0.5539 0.3995 0.231 Uiso 1 1 calc R . .
H19E H 0.5265 0.5612 0.4565 0.231 Uiso 1 1 calc R . .
H19F H 0.4982 0.4582 0.4462 0.231 Uiso 1 1 calc R . .
C20B C 0.61193(19) 0.6067(4) 0.5957(3) 0.0583(14) Uani 1 1 d . . .
H20B H 0.5924 0.5460 0.5889 0.070 Uiso 1 1 calc R . .
C20A C 0.69909(19) 0.5245(5) 0.4029(3) 0.0633(15) Uani 1 1 d . . .
H20A H 0.6982 0.4465 0.3994 0.076 Uiso 1 1 calc R . .
C21B C 0.6099(3) 0.6630(7) 0.5350(3) 0.110(3) Uani 1 1 d . . .
H21A H 0.6278 0.7251 0.5403 0.165 Uiso 1 1 calc R . .
H21B H 0.5811 0.6842 0.5205 0.165 Uiso 1 1 calc R . .
H21C H 0.6195 0.6160 0.5053 0.165 Uiso 1 1 calc R . .
C21A C 0.7295(3) 0.5633(8) 0.3613(4) 0.109(3) Uani 1 1 d . . .
H21D H 0.7347 0.6382 0.3682 0.164 Uiso 1 1 calc R . .
H21E H 0.7174 0.5518 0.3187 0.164 Uiso 1 1 calc R . .
H21F H 0.7558 0.5249 0.3704 0.164 Uiso 1 1 calc R . .
C22B C 0.5959(3) 0.6783(7) 0.6410(3) 0.101(3) Uani 1 1 d . . .
H22A H 0.6128 0.7421 0.6458 0.151 Uiso 1 1 calc R . .
H22B H 0.5977 0.6426 0.6803 0.151 Uiso 1 1 calc R . .
H22C H 0.5668 0.6965 0.6262 0.151 Uiso 1 1 calc R . .
C22A C 0.7153(3) 0.5498(8) 0.4690(4) 0.105(3) Uani 1 1 d . . .
H22D H 0.7176 0.6258 0.4741 0.157 Uiso 1 1 calc R . .
H22E H 0.7429 0.5179 0.4805 0.157 Uiso 1 1 calc R . .
H22F H 0.6961 0.5220 0.4949 0.157 Uiso 1 1 calc R . .
P1 P 0.6391(7) -0.0155(18) 0.2066(10) 0.066(7) Uani 0.151(9) 1 d PDU A 1
F1 F 0.6788(9) -0.034(3) 0.1738(15) 0.128(14) Uani 0.151(9) 1 d PDU A 1
F2 F 0.6212(12) -0.124(2) 0.1809(16) 0.117(12) Uani 0.151(9) 1 d PDU A 1
F3 F 0.6611(13) -0.077(3) 0.2658(15) 0.137(17) Uani 0.151(9) 1 d PDU A 1
F4 F 0.6577(11) 0.092(2) 0.2332(14) 0.122(13) Uani 0.151(9) 1 d PDU A 1
F5 F 0.6162(9) 0.042(2) 0.1472(11) 0.079(8) Uani 0.151(9) 1 d PDU A 1
F6 F 0.6000(12) 0.003(4) 0.2409(19) 0.22(3) Uani 0.151(9) 1 d PDU A 1
P1A P 0.63167(16) -0.0158(3) 0.2057(2) 0.0696(13) Uani 0.849(9) 1 d PDU A 2
F1A F 0.6471(3) -0.1206(5) 0.1758(3) 0.106(2) Uani 0.849(9) 1 d PDU A 2
F2A F 0.6003(2) -0.0841(5) 0.2373(3) 0.115(2) Uani 0.849(9) 1 d PDU A 2
F3A F 0.6656(2) -0.0307(7) 0.2651(3) 0.112(2) Uani 0.849(9) 1 d PDU A 2
F4A F 0.6640(2) 0.0479(6) 0.1737(3) 0.132(3) Uani 0.849(9) 1 d PDU A 2
F5A F 0.5966(2) -0.0028(5) 0.1482(3) 0.105(2) Uani 0.849(9) 1 d PDU A 2
F6A F 0.61574(19) 0.0885(4) 0.2343(2) 0.0933(19) Uani 0.849(9) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3B 2.021(4) . ?
Cu1 N2A 2.038(4) . ?
Cu1 N3A 2.055(4) . ?
Cu1 N2B 2.080(5) . ?
N3B C8B 1.269(6) . ?
N3B C11B 1.448(6) . ?
N3A C8A 1.279(6) . ?
N3A C11A 1.442(6) . ?
N1B C1B 1.354(7) . ?
N1B N2B 1.368(6) . ?
N1B C8B 1.412(7) . ?
N1A C1A 1.357(6) . ?
N1A N2A 1.365(5) . ?
N1A C8A 1.406(6) . ?
N2A C7A 1.340(6) . ?
N2B C7B 1.339(7) . ?
C8B C9B 1.487(7) . ?
C8A C9A 1.489(7) . ?
C7A C6A 1.412(7) . ?
C7A C2A 1.413(7) . ?
C7B C6B 1.414(8) . ?
C7B C2B 1.428(8) . ?
C6A C5A 1.369(8) . ?
C6B C5B 1.360(10) . ?
C5A C4A 1.421(8) . ?
C5B C4B 1.416(12) . ?
C4B C3B 1.356(11) . ?
C4A C3A 1.354(8) . ?
C3B C2B 1.432(9) . ?
C3A C2A 1.418(7) . ?
C2A C1A 1.378(7) . ?
C2B C1B 1.367(9) . ?
C11B C16B 1.396(7) . ?
C11B C12B 1.399(8) . ?
C11A C12A 1.397(8) . ?
C11A C16A 1.415(8) . ?
C12A C13A 1.389(8) . ?
C12A C17A 1.500(9) . ?
C12B C13B 1.374(8) . ?
C12B C17B 1.504(8) . ?
C13B C14B 1.399(9) . ?
C13A C14A 1.362(10) . ?
C14A C15A 1.391(10) . ?
C14B C15B 1.356(9) . ?
C15A C16A 1.399(8) . ?
C15B C16B 1.384(8) . ?
C16B C20B 1.507(8) . ?
C16A C20A 1.502(8) . ?
C17B C19B 1.516(9) . ?
C17B C18B 1.533(9) . ?
C17A C19A 1.489(12) . ?
C17A C18A 1.496(14) . ?
C20B C22B 1.496(9) . ?
C20B C21B 1.506(9) . ?
C20A C22A 1.504(9) . ?
C20A C21A 1.520(9) . ?
P1 F2 1.558(18) . ?
P1 F4 1.560(18) . ?
P1 F6 1.578(18) . ?
P1 F5 1.578(17) . ?
P1 F1 1.578(17) . ?
P1 F3 1.586(17) . ?
P1A F4A 1.566(7) . ?
P1A F2A 1.569(7) . ?
P1A F5A 1.570(6) . ?
P1A F6A 1.581(6) . ?
P1A F3A 1.581(6) . ?
P1A F1A 1.594(6) . ?

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
N3B Cu1 N2A 127.16(16) . . ?
N3B Cu1 N3A 140.39(16) . . ?
N2A Cu1 N3A 79.15(16) . . ?
N3B Cu1 N2B 78.76(17) . . ?
N2A Cu1 N2B 103.74(17) . . ?
N3A Cu1 N2B 128.01(18) . . ?
C8B N3B C11B 119.1(4) . . ?
C8B N3B Cu1 116.4(3) . . ?
C11B N3B Cu1 124.4(3) . . ?
C8A N3A C11A 117.5(4) . . ?
C8A N3A Cu1 115.1(3) . . ?
C11A N3A Cu1 127.3(3) . . ?
C1B N1B N2B 112.7(5) . . ?
C1B N1B C8B 129.6(5) . . ?
N2B N1B C8B 117.6(4) . . ?
C1A N1A N2A 112.3(4) . . ?
C1A N1A C8A 129.3(4) . . ?
N2A N1A C8A 118.3(4) . . ?
C7A N2A N1A 104.2(4) . . ?
C7A N2A Cu1 143.0(4) . . ?
N1A N2A Cu1 110.5(3) . . ?
C7B N2B N1B 104.2(4) . . ?
C7B N2B Cu1 144.0(4) . . ?
N1B N2B Cu1 109.0(3) . . ?
N3B C8B N1B 115.7(4) . . ?
N3B C8B C9B 127.2(5) . . ?
N1B C8B C9B 117.1(5) . . ?
N3A C8A N1A 115.5(5) . . ?
N3A C8A C9A 129.0(5) . . ?
N1A C8A C9A 115.5(4) . . ?
N2A C7A C6A 127.2(5) . . ?
N2A C7A C2A 111.7(4) . . ?
C6A C7A C2A 121.1(5) . . ?
N2B C7B C6B 127.8(6) . . ?
N2B C7B C2B 111.0(5) . . ?
C6B C7B C2B 121.2(6) . . ?
C5A C6A C7A 116.6(5) . . ?
C5B C6B C7B 117.2(7) . . ?
C6A C5A C4A 122.5(6) . . ?
C6B C5B C4B 121.7(7) . . ?
C3B C4B C5B 123.5(7) . . ?
C3A C4A C5A 121.6(5) . . ?
C4B C3B C2B 116.4(7) . . ?
C4A C3A C2A 117.5(5) . . ?
C1A C2A C7A 104.7(4) . . ?
C1A C2A C3A 134.6(5) . . ?
C7A C2A C3A 120.7(5) . . ?
C1B C2B C7B 105.1(5) . . ?
C1B C2B C3B 134.8(7) . . ?
C7B C2B C3B 120.1(6) . . ?
N1A C1A C2A 107.0(5) . . ?
N1B C1B C2B 106.9(5) . . ?
C16B C11B C12B 122.8(5) . . ?
C16B C11B N3B 118.3(5) . . ?
C12B C11B N3B 118.9(4) . . ?
C12A C11A C16A 122.9(5) . . ?
C12A C11A N3A 117.9(5) . . ?
C16A C11A N3A 119.1(5) . . ?
C13A C12A C11A 117.3(6) . . ?
C13A C12A C17A 121.8(6) . . ?
C11A C12A C17A 120.9(5) . . ?
C13B C12B C11B 117.0(5) . . ?
C13B C12B C17B 121.2(6) . . ?
C11B C12B C17B 121.8(5) . . ?
C12B C13B C14B 121.4(6) . . ?
C14A C13A C12A 122.0(6) . . ?
C13A C14A C15A 120.0(6) . . ?
C15B C14B C13B 119.8(6) . . ?
C14A C15A C16A 121.5(6) . . ?
C14B C15B C16B 121.7(6) . . ?
C15B C16B C11B 117.3(5) . . ?
C15B C16B C20B 120.0(5) . . ?
C11B C16B C20B 122.6(5) . . ?
C15A C16A C11A 116.3(6) . . ?
C15A C16A C20A 121.1(6) . . ?
C11A C16A C20A 122.5(5) . . ?
C12B C17B C19B 111.1(6) . . ?
C12B C17B C18B 111.3(5) . . ?
C19B C17B C18B 111.8(6) . . ?
C19A C17A C18A 118.8(9) . . ?
C19A C17A C12A 114.9(7) . . ?
C18A C17A C12A 110.1(8) . . ?
C22B C20B C21B 109.4(6) . . ?
C22B C20B C16B 113.8(5) . . ?
C21B C20B C16B 111.8(6) . . ?
C16A C20A C22A 110.9(5) . . ?
C16A C20A C21A 114.4(6) . . ?
C22A C20A C21A 110.7(7) . . ?
F2 P1 F4 179(2) . . ?
F2 P1 F6 91.5(18) . . ?
F4 P1 F6 88.9(18) . . ?
F2 P1 F5 90.2(16) . . ?
F4 P1 F5 90.8(16) . . ?
F6 P1 F5 91.4(17) . . ?
F2 P1 F1 89.0(16) . . ?
F4 P1 F1 90.5(17) . . ?
F6 P1 F1 179(2) . . ?
F5 P1 F1 89.8(15) . . ?
F2 P1 F3 88.0(17) . . ?
F4 P1 F3 91.0(17) . . ?
F6 P1 F3 88.1(17) . . ?
F5 P1 F3 178(2) . . ?
F1 P1 F3 90.7(17) . . ?
F4A P1A F2A 177.6(5) . . ?
F4A P1A F5A 91.5(5) . . ?
F2A P1A F5A 89.2(5) . . ?
F4A P1A F6A 91.5(4) . . ?
F2A P1A F6A 90.8(4) . . ?
F5A P1A F6A 89.8(4) . . ?
F4A P1A F3A 90.8(5) . . ?
F2A P1A F3A 88.6(5) . . ?
F5A P1A F3A 177.6(5) . . ?
F6A P1A F3A 89.7(4) . . ?
F4A P1A F1A 88.4(5) . . ?
F2A P1A F1A 89.2(4) . . ?
F5A P1A F1A 89.1(4) . . ?
F6A P1A F1A 179.0(5) . . ?
F3A P1A F1A 91.4(4) . . ?

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
N2A Cu1 N3B C8B -87.8(4) . . . . ?
N3A Cu1 N3B C8B 149.1(3) . . . . ?
N2B Cu1 N3B C8B 11.0(4) . . . . ?
N2A Cu1 N3B C11B 92.0(4) . . . . ?
N3A Cu1 N3B C11B -31.1(5) . . . . ?
N2B Cu1 N3B C11B -169.2(4) . . . . ?
N3B Cu1 N3A C8A 145.1(4) . . . . ?
N2A Cu1 N3A C8A 7.9(4) . . . . ?
N2B Cu1 N3A C8A -91.1(4) . . . . ?
N3B Cu1 N3A C11A -36.1(6) . . . . ?
N2A Cu1 N3A C11A -173.2(5) . . . . ?
N2B Cu1 N3A C11A 87.7(5) . . . . ?
C1A N1A N2A C7A -0.3(6) . . . . ?
C8A N1A N2A C7A 179.2(5) . . . . ?
C1A N1A N2A Cu1 -167.3(4) . . . . ?
C8A N1A N2A Cu1 12.1(6) . . . . ?
N3B Cu1 N2A C7A 43.8(7) . . . . ?
N3A Cu1 N2A C7A -169.1(6) . . . . ?
N2B Cu1 N2A C7A -42.3(6) . . . . ?
N3B Cu1 N2A N1A -157.3(3) . . . . ?
N3A Cu1 N2A N1A -10.3(3) . . . . ?
N2B Cu1 N2A N1A 116.5(3) . . . . ?
C1B N1B N2B C7B -0.6(6) . . . . ?
C8B N1B N2B C7B -178.5(4) . . . . ?
C1B N1B N2B Cu1 -166.4(3) . . . . ?
C8B N1B N2B Cu1 15.7(5) . . . . ?
N3B Cu1 N2B C7B -169.8(6) . . . . ?
N2A Cu1 N2B C7B -44.0(6) . . . . ?
N3A Cu1 N2B C7B 42.9(7) . . . . ?
N3B Cu1 N2B N1B -13.7(3) . . . . ?
N2A Cu1 N2B N1B 112.1(3) . . . . ?
N3A Cu1 N2B N1B -161.0(3) . . . . ?
C11B N3B C8B N1B 174.6(4) . . . . ?
Cu1 N3B C8B N1B -5.6(6) . . . . ?
C11B N3B C8B C9B -4.0(8) . . . . ?
Cu1 N3B C8B C9B 175.7(4) . . . . ?
C1B N1B C8B N3B 175.1(5) . . . . ?
N2B N1B C8B N3B -7.5(6) . . . . ?
C1B N1B C8B C9B -6.1(8) . . . . ?
N2B N1B C8B C9B 171.3(5) . . . . ?
C11A N3A C8A N1A 177.3(5) . . . . ?
Cu1 N3A C8A N1A -3.7(7) . . . . ?
C11A N3A C8A C9A -4.5(9) . . . . ?
Cu1 N3A C8A C9A 174.5(6) . . . . ?
C1A N1A C8A N3A 173.4(6) . . . . ?
N2A N1A C8A N3A -5.9(8) . . . . ?
C1A N1A C8A C9A -5.0(9) . . . . ?
N2A N1A C8A C9A 175.7(5) . . . . ?
N1A N2A C7A C6A 179.9(5) . . . . ?
Cu1 N2A C7A C6A -20.5(10) . . . . ?
N1A N2A C7A C2A 0.3(6) . . . . ?
Cu1 N2A C7A C2A 159.9(5) . . . . ?
N1B N2B C7B C6B -179.1(5) . . . . ?
Cu1 N2B C7B C6B -22.4(10) . . . . ?
N1B N2B C7B C2B 0.8(6) . . . . ?
Cu1 N2B C7B C2B 157.5(5) . . . . ?
N2A C7A C6A C5A -179.4(6) . . . . ?
C2A C7A C6A C5A 0.1(9) . . . . ?
N2B C7B C6B C5B -178.9(6) . . . . ?
C2B C7B C6B C5B 1.2(8) . . . . ?
C7A C6A C5A C4A -0.4(10) . . . . ?
C7B C6B C5B C4B 0.6(9) . . . . ?
C6B C5B C4B C3B -2.2(11) . . . . ?
C6A C5A C4A C3A 0.5(11) . . . . ?
C5B C4B C3B C2B 1.8(10) . . . . ?
C5A C4A C3A C2A -0.3(11) . . . . ?
N2A C7A C2A C1A -0.2(7) . . . . ?
C6A C7A C2A C1A -179.9(5) . . . . ?
N2A C7A C2A C3A 179.6(6) . . . . ?
C6A C7A C2A C3A 0.0(9) . . . . ?
C4A C3A C2A C1A 179.9(7) . . . . ?
C4A C3A C2A C7A 0.1(10) . . . . ?
N2B C7B C2B C1B -0.7(6) . . . . ?
C6B C7B C2B C1B 179.2(5) . . . . ?
N2B C7B C2B C3B 178.6(5) . . . . ?
C6B C7B C2B C3B -1.5(8) . . . . ?
C4B C3B C2B C1B 179.0(7) . . . . ?
C4B C3B C2B C7B 0.0(9) . . . . ?
N2A N1A C1A C2A 0.1(7) . . . . ?
C8A N1A C1A C2A -179.2(6) . . . . ?
C7A C2A C1A N1A 0.1(7) . . . . ?
C3A C2A C1A N1A -179.8(7) . . . . ?
N2B N1B C1B C2B 0.2(6) . . . . ?
C8B N1B C1B C2B 177.8(5) . . . . ?
C7B C2B C1B N1B 0.3(6) . . . . ?
C3B C2B C1B N1B -178.9(6) . . . . ?
C8B N3B C11B C16B -86.7(6) . . . . ?
Cu1 N3B C11B C16B 93.5(5) . . . . ?
C8B N3B C11B C12B 95.0(6) . . . . ?
Cu1 N3B C11B C12B -84.8(5) . . . . ?
C8A N3A C11A C12A 105.8(6) . . . . ?
Cu1 N3A C11A C12A -73.0(6) . . . . ?
C8A N3A C11A C16A -76.7(6) . . . . ?
Cu1 N3A C11A C16A 104.5(5) . . . . ?
C16A C11A C12A C13A 0.4(8) . . . . ?
N3A C11A C12A C13A 177.8(5) . . . . ?
C16A C11A C12A C17A -179.2(5) . . . . ?
N3A C11A C12A C17A -1.8(8) . . . . ?
C16B C11B C12B C13B -0.1(9) . . . . ?
N3B C11B C12B C13B 178.1(5) . . . . ?
C16B C11B C12B C17B -179.6(5) . . . . ?
N3B C11B C12B C17B -1.4(8) . . . . ?
C11B C12B C13B C14B 0.0(10) . . . . ?
C17B C12B C13B C14B 179.5(7) . . . . ?
C11A C12A C13A C14A 1.6(9) . . . . ?
C17A C12A C13A C14A -178.8(6) . . . . ?
C12A C13A C14A C15A -2.4(10) . . . . ?
C12B C13B C14B C15B -0.5(12) . . . . ?
C13A C14A C15A C16A 1.3(10) . . . . ?
C13B C14B C15B C16B 1.1(11) . . . . ?
C14B C15B C16B C11B -1.2(10) . . . . ?
C14B C15B C16B C20B -179.7(6) . . . . ?
C12B C11B C16B C15B 0.7(8) . . . . ?
N3B C11B C16B C15B -177.5(5) . . . . ?
C12B C11B C16B C20B 179.2(5) . . . . ?
N3B C11B C16B C20B 0.9(8) . . . . ?
C14A C15A C16A C11A 0.5(8) . . . . ?
C14A C15A C16A C20A -176.2(6) . . . . ?
C12A C11A C16A C15A -1.4(8) . . . . ?
N3A C11A C16A C15A -178.8(5) . . . . ?
C12A C11A C16A C20A 175.3(5) . . . . ?
N3A C11A C16A C20A -2.1(7) . . . . ?
C13B C12B C17B C19B -75.6(8) . . . . ?
C11B C12B C17B C19B 103.9(7) . . . . ?
C13B C12B C17B C18B 49.8(9) . . . . ?
C11B C12B C17B C18B -130.8(6) . . . . ?
C13A C12A C17A C19A -50.4(10) . . . . ?
C11A C12A C17A C19A 129.2(8) . . . . ?
C13A C12A C17A C18A 87.0(10) . . . . ?
C11A C12A C17A C18A -93.4(9) . . . . ?
C15B C16B C20B C22B -51.5(8) . . . . ?
C11B C16B C20B C22B 130.1(6) . . . . ?
C15B C16B C20B C21B 73.1(8) . . . . ?
C11B C16B C20B C21B -105.3(7) . . . . ?
C15A C16A C20A C22A 86.8(7) . . . . ?
C11A C16A C20A C22A -89.7(7) . . . . ?
C15A C16A C20A C21A -39.3(8) . . . . ?
C11A C16A C20A C21A 144.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_dan8036
_database_code_depnum_ccdc_archive 'CCDC 1422059'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H53 Cu F6 N3 O P3'
_chemical_formula_weight         1066.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.8896(2)
_cell_length_b                   15.4611(3)
_cell_length_c                   16.7590(4)
_cell_angle_alpha                96.0100(10)
_cell_angle_beta                 93.6950(10)
_cell_angle_gamma                92.2640(10)
_cell_volume                     3054.12(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7471
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28126
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10548
_reflns_number_gt                8936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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. 

 Two iPr groups and one PF6 anion are disordered over two positions. 
 Several restraints (SADI, SAME, ISOR and SIMU) were used in order to
 improve refinement stability.

 One and a half badly disordered toluene molecules were found in the 
 asymmetrical unit and could not be satisfactorily refined. The program 
 SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was therefore used to
 remove mathematically the effect of the solvent.
 The quoted formula and derived parameters are not included the squeezed
 solvent molecules. 
;

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 -0.037 0.500 0.000 640 60 ' '


_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)+(0.0765P)²+5.2832P] 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         10548
_refine_ls_number_parameters     743
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29366(6) 0.17368(5) 0.29221(5) 0.0364(3) Uani 1 1 d . . .
P1 P 0.40045(14) 0.10759(12) 0.20225(10) 0.0369(4) Uani 1 1 d . . .
P2 P 0.11704(13) 0.19285(11) 0.23623(10) 0.0334(4) Uani 1 1 d . . .
O1 O 0.1864(4) 0.0074(3) 0.1935(3) 0.0383(10) Uani 1 1 d . . .
N2 N 0.2682(5) 0.1161(4) 0.3963(3) 0.0416(13) Uani 1 1 d . . .
N1 N 0.2688(5) 0.1790(4) 0.4603(3) 0.0444(14) Uani 1 1 d . . .
N3 N 0.3574(5) 0.2710(4) 0.3844(3) 0.0403(13) Uani 1 1 d . . .
C1 C 0.2203(7) 0.1495(6) 0.5245(4) 0.055(2) Uani 1 1 d . . .
H1 H 0.2109 0.1817 0.5742 0.066 Uiso 1 1 calc R . .
C2 C 0.1880(6) 0.0640(6) 0.5026(5) 0.0528(19) Uani 1 1 d . . .
C3 C 0.1351(8) -0.0046(8) 0.5408(6) 0.073(3) Uani 1 1 d . . .
H3 H 0.1120 0.0059 0.5934 0.087 Uiso 1 1 calc R . .
C4 C 0.1196(8) -0.0833(8) 0.5001(7) 0.074(3) Uani 1 1 d . . .
H4 H 0.0864 -0.1287 0.5250 0.089 Uiso 1 1 calc R . .
C5 C 0.1514(7) -0.1004(6) 0.4209(6) 0.064(2) Uani 1 1 d . . .
H5 H 0.1378 -0.1569 0.3946 0.077 Uiso 1 1 calc R . .
C6 C 0.2009(7) -0.0390(5) 0.3808(5) 0.0526(19) Uani 1 1 d . . .
H6 H 0.2219 -0.0518 0.3279 0.063 Uiso 1 1 calc R . .
C7 C 0.2192(6) 0.0454(5) 0.4226(4) 0.0443(17) Uani 1 1 d . . .
C8 C 0.3261(6) 0.2595(5) 0.4539(4) 0.0467(17) Uani 1 1 d . . .
C9 C 0.3437(9) 0.3198(7) 0.5295(5) 0.073(3) Uani 1 1 d . . .
H9A H 0.3898 0.3704 0.5198 0.110 Uiso 1 1 calc R . .
H9B H 0.3816 0.2901 0.5710 0.110 Uiso 1 1 calc R . .
H9C H 0.2713 0.3382 0.5468 0.110 Uiso 1 1 calc R . .
C11 C 0.4365(6) 0.3415(5) 0.3761(4) 0.0459(17) Uani 1 1 d . . .
C12 C 0.5522(6) 0.3261(5) 0.3875(5) 0.058(2) Uani 1 1 d . A .
C13 C 0.6292(7) 0.3929(6) 0.3754(6) 0.069(3) Uani 1 1 d . . .
H13 H 0.7068 0.3839 0.3819 0.082 Uiso 1 1 calc R . .
C14 C 0.5954(7) 0.4709(6) 0.3543(6) 0.071(3) Uani 1 1 d . . .
H14 H 0.6491 0.5152 0.3473 0.085 Uiso 1 1 calc R . .
C15 C 0.4819(7) 0.4845(6) 0.3431(6) 0.067(2) Uani 1 1 d . . .
H15 H 0.4591 0.5382 0.3276 0.080 Uiso 1 1 calc R . .
C16 C 0.4000(6) 0.4207(5) 0.3542(5) 0.0515(18) Uani 1 1 d . B .
C17 C 0.5930(7) 0.2407(6) 0.4104(7) 0.074(3) Uani 1 1 d D . .
H17 H 0.5268 0.2017 0.3908 0.089 Uiso 0.27(9) 1 calc PR A 1
H17A H 0.5307 0.1956 0.4030 0.089 Uiso 0.73(9) 1 calc PR A 2
C18 C 0.604(6) 0.224(5) 0.499(2) 0.074(16) Uani 0.27(9) 1 d PDU A 1
H18A H 0.6312 0.1663 0.5029 0.111 Uiso 0.27(9) 1 calc PR A 1
H18B H 0.5303 0.2279 0.5208 0.111 Uiso 0.27(9) 1 calc PR A 1
H18C H 0.6561 0.2671 0.5285 0.111 Uiso 0.27(9) 1 calc PR A 1
C19 C 0.687(6) 0.192(5) 0.369(4) 0.062(16) Uani 0.27(9) 1 d PDU A 1
H19A H 0.6999 0.1383 0.3933 0.093 Uiso 0.27(9) 1 calc PR A 1
H19B H 0.7564 0.2280 0.3751 0.093 Uiso 0.27(9) 1 calc PR A 1
H19C H 0.6652 0.1775 0.3122 0.093 Uiso 0.27(9) 1 calc PR A 1
C18A C 0.641(4) 0.255(3) 0.5005(11) 0.110(9) Uani 0.73(9) 1 d PDU A 2
H18D H 0.6674 0.2000 0.5165 0.165 Uiso 0.73(9) 1 calc PR A 2
H18E H 0.5813 0.2741 0.5342 0.165 Uiso 0.73(9) 1 calc PR A 2
H18F H 0.7025 0.2980 0.5065 0.165 Uiso 0.73(9) 1 calc PR A 2
C19A C 0.6919(19) 0.212(2) 0.3591(19) 0.069(7) Uani 0.73(9) 1 d PDU A 2
H19D H 0.7183 0.1574 0.3742 0.104 Uiso 0.73(9) 1 calc PR A 2
H19E H 0.7532 0.2563 0.3684 0.104 Uiso 0.73(9) 1 calc PR A 2
H19F H 0.6662 0.2056 0.3026 0.104 Uiso 0.73(9) 1 calc PR A 2
C20 C 0.2756(7) 0.4385(6) 0.3417(5) 0.059(2) Uani 1 1 d DU . .
H20 H 0.2299 0.3854 0.3491 0.071 Uiso 0.69(11) 1 calc PR B 1
H20A H 0.2324 0.3819 0.3311 0.071 Uiso 0.31(11) 1 calc PR B 2
C21 C 0.242(3) 0.514(3) 0.402(2) 0.087(8) Uani 0.69(11) 1 d PDU B 1
H21A H 0.1624 0.5243 0.3920 0.131 Uiso 0.69(11) 1 calc PR B 1
H21B H 0.2862 0.5668 0.3945 0.131 Uiso 0.69(11) 1 calc PR B 1
H21C H 0.2562 0.4999 0.4562 0.131 Uiso 0.69(11) 1 calc PR B 1
C22 C 0.246(2) 0.465(2) 0.2569(14) 0.070(6) Uani 0.69(11) 1 d PDU B 1
H22A H 0.1668 0.4760 0.2509 0.104 Uiso 0.69(11) 1 calc PR B 1
H22B H 0.2636 0.4181 0.2169 0.104 Uiso 0.69(11) 1 calc PR B 1
H22C H 0.2907 0.5171 0.2495 0.104 Uiso 0.69(11) 1 calc PR B 1
C21A C 0.235(4) 0.488(5) 0.419(3) 0.060(14) Uani 0.31(11) 1 d PDU B 2
H21D H 0.1557 0.4994 0.4101 0.090 Uiso 0.31(11) 1 calc PR B 2
H21E H 0.2785 0.5427 0.4311 0.090 Uiso 0.31(11) 1 calc PR B 2
H21F H 0.2453 0.4529 0.4631 0.090 Uiso 0.31(11) 1 calc PR B 2
C22A C 0.251(7) 0.491(6) 0.270(4) 0.079(17) Uani 0.31(11) 1 d PDU B 2
H22D H 0.1707 0.5010 0.2652 0.118 Uiso 0.31(11) 1 calc PR B 2
H22E H 0.2727 0.4589 0.2215 0.118 Uiso 0.31(11) 1 calc PR B 2
H22F H 0.2931 0.5465 0.2795 0.118 Uiso 0.31(11) 1 calc PR B 2
C31 C 0.3160(6) 0.0667(4) 0.1097(4) 0.0380(15) Uani 1 1 d . . .
C32 C 0.2134(6) 0.0222(4) 0.1163(4) 0.0374(15) Uani 1 1 d . . .
C33 C 0.1426(6) -0.0062(5) 0.0492(4) 0.0465(17) Uani 1 1 d . . .
H33 H 0.0744 -0.0374 0.0544 0.056 Uiso 1 1 calc R . .
C34 C 0.1733(6) 0.0118(5) -0.0258(4) 0.0503(18) Uani 1 1 d . . .
H34 H 0.1254 -0.0071 -0.0717 0.060 Uiso 1 1 calc R . .
C35 C 0.2720(7) 0.0566(6) -0.0338(5) 0.0539(19) Uani 1 1 d . . .
H35 H 0.2914 0.0692 -0.0849 0.065 Uiso 1 1 calc R . .
C36 C 0.3442(6) 0.0837(5) 0.0334(4) 0.0461(17) Uani 1 1 d . . .
H36 H 0.4128 0.1139 0.0272 0.055 Uiso 1 1 calc R . .
C41 C 0.0271(5) 0.0930(4) 0.2296(4) 0.0340(14) Uani 1 1 d . . .
C42 C 0.0722(5) 0.0118(4) 0.2097(4) 0.0356(14) Uani 1 1 d . . .
C43 C 0.0091(6) -0.0650(5) 0.2096(4) 0.0427(16) Uani 1 1 d . . .
H43 H 0.0421 -0.1187 0.1976 0.051 Uiso 1 1 calc R . .
C44 C -0.1038(6) -0.0627(5) 0.2276(4) 0.0449(17) Uani 1 1 d . . .
H44 H -0.1471 -0.1148 0.2282 0.054 Uiso 1 1 calc R . .
C45 C -0.1515(6) 0.0162(5) 0.2445(4) 0.0429(16) Uani 1 1 d . . .
H45 H -0.2284 0.0181 0.2542 0.051 Uiso 1 1 calc R . .
C46 C -0.0863(6) 0.0930(5) 0.2471(4) 0.0390(15) Uani 1 1 d . . .
H46 H -0.1192 0.1463 0.2610 0.047 Uiso 1 1 calc R . .
C51 C 0.5139(6) 0.1733(5) 0.1667(4) 0.0426(16) Uani 1 1 d . . .
C52 C 0.5117(7) 0.2632(5) 0.1818(5) 0.0553(19) Uani 1 1 d . . .
H52 H 0.4515 0.2883 0.2081 0.066 Uiso 1 1 calc R . .
C53 C 0.5979(9) 0.3166(7) 0.1585(7) 0.077(3) Uani 1 1 d . . .
H53 H 0.5962 0.3774 0.1691 0.092 Uiso 1 1 calc R . .
C54 C 0.6859(9) 0.2795(8) 0.1196(7) 0.085(3) Uani 1 1 d . . .
H54 H 0.7450 0.3153 0.1047 0.102 Uiso 1 1 calc R . .
C55 C 0.6879(8) 0.1902(7) 0.1025(7) 0.076(3) Uani 1 1 d . . .
H55 H 0.7466 0.1655 0.0743 0.091 Uiso 1 1 calc R . .
C56 C 0.6033(6) 0.1374(6) 0.1270(5) 0.056(2) Uani 1 1 d . . .
H56 H 0.6060 0.0766 0.1167 0.067 Uiso 1 1 calc R . .
C61 C 0.4702(6) 0.0116(5) 0.2319(5) 0.0468(17) Uani 1 1 d . . .
C62 C 0.4966(7) -0.0564(5) 0.1779(6) 0.061(2) Uani 1 1 d . . .
H62 H 0.4736 -0.0573 0.1231 0.073 Uiso 1 1 calc R . .
C63 C 0.5584(9) -0.1250(6) 0.2054(8) 0.077(3) Uani 1 1 d . . .
H63 H 0.5775 -0.1716 0.1688 0.093 Uiso 1 1 calc R . .
C64 C 0.5901(8) -0.1233(7) 0.2852(8) 0.082(3) Uani 1 1 d . . .
H64 H 0.6319 -0.1688 0.3030 0.098 Uiso 1 1 calc R . .
C65 C 0.5628(8) -0.0573(7) 0.3395(7) 0.077(3) Uani 1 1 d . . .
H65 H 0.5844 -0.0575 0.3944 0.093 Uiso 1 1 calc R . .
C66 C 0.5030(7) 0.0100(6) 0.3129(5) 0.058(2) Uani 1 1 d . . .
H66 H 0.4839 0.0558 0.3503 0.070 Uiso 1 1 calc R . .
C71 C 0.1021(6) 0.2243(4) 0.1346(4) 0.0396(15) Uani 1 1 d . . .
C72 C 0.1919(7) 0.2652(6) 0.1040(6) 0.065(2) Uani 1 1 d . . .
H72 H 0.2605 0.2756 0.1354 0.078 Uiso 1 1 calc R . .
C73 C 0.1820(11) 0.2915(8) 0.0265(7) 0.093(4) Uani 1 1 d . . .
H73 H 0.2437 0.3197 0.0061 0.112 Uiso 1 1 calc R . .
C74 C 0.0831(12) 0.2762(7) -0.0192(6) 0.085(3) Uani 1 1 d . . .
H74 H 0.0763 0.2945 -0.0710 0.102 Uiso 1 1 calc R . .
C75 C -0.0064(11) 0.2344(7) 0.0098(6) 0.084(3) Uani 1 1 d . . .
H75 H -0.0743 0.2230 -0.0222 0.101 Uiso 1 1 calc R . .
C76 C 0.0031(8) 0.2091(6) 0.0862(5) 0.068(3) Uani 1 1 d . . .
H76 H -0.0590 0.1807 0.1059 0.082 Uiso 1 1 calc R . .
C81 C 0.0366(5) 0.2715(4) 0.2963(4) 0.0382(15) Uani 1 1 d . . .
C82 C -0.0110(7) 0.3423(5) 0.2658(5) 0.0537(19) Uani 1 1 d . . .
H82 H -0.0117 0.3480 0.2104 0.064 Uiso 1 1 calc R . .
C83 C -0.0578(8) 0.4053(6) 0.3175(7) 0.069(3) Uani 1 1 d . . .
H83 H -0.0906 0.4533 0.2967 0.083 Uiso 1 1 calc R . .
C84 C -0.0567(7) 0.3983(6) 0.3979(7) 0.070(3) Uani 1 1 d . . .
H84 H -0.0870 0.4421 0.4322 0.083 Uiso 1 1 calc R . .
C85 C -0.0114(7) 0.3272(6) 0.4293(5) 0.060(2) Uani 1 1 d . . .
H85 H -0.0126 0.3215 0.4845 0.072 Uiso 1 1 calc R . .
C86 C 0.0361(6) 0.2639(5) 0.3780(5) 0.0478(17) Uani 1 1 d . . .
H86 H 0.0680 0.2156 0.3989 0.057 Uiso 1 1 calc R . .
P3 P 0.904(2) 0.6745(17) 0.2850(17) 0.095(12) Uani 0.222(16) 1 d PDU C 1
F1 F 0.817(3) 0.612(2) 0.300(3) 0.115(13) Uani 0.222(16) 1 d PDU C 1
F2 F 0.974(3) 0.598(2) 0.258(2) 0.125(17) Uani 0.222(16) 1 d PDU C 1
F3 F 0.942(3) 0.694(3) 0.3694(16) 0.153(18) Uani 0.222(16) 1 d PDU C 1
F4 F 0.985(2) 0.7459(19) 0.276(3) 0.117(14) Uani 0.222(16) 1 d PDU C 1
F5 F 0.826(3) 0.747(2) 0.313(2) 0.093(13) Uani 0.222(16) 1 d PDU C 1
F6 F 0.854(3) 0.696(2) 0.2095(14) 0.113(13) Uani 0.222(16) 1 d PDU C 1
P3A P 0.9063(5) 0.6746(3) 0.2964(4) 0.0575(18) Uani 0.778(16) 1 d PDU C 2
F1A F 0.8472(11) 0.6034(8) 0.2333(8) 0.145(6) Uani 0.778(16) 1 d PDU C 2
F2A F 1.0150(9) 0.6216(8) 0.2941(9) 0.113(4) Uani 0.778(16) 1 d PDU C 2
F3A F 0.8683(10) 0.6216(7) 0.3644(7) 0.115(4) Uani 0.778(16) 1 d PDU C 2
F4A F 0.9571(11) 0.7477(9) 0.3590(8) 0.153(6) Uani 0.778(16) 1 d PDU C 2
F5A F 0.7924(11) 0.7234(9) 0.3001(8) 0.111(5) Uani 0.778(16) 1 d PDU C 2
F6A F 0.9485(15) 0.7257(9) 0.2285(8) 0.142(6) Uani 0.778(16) 1 d PDU C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.073(6) . ?
Cu1 N3 2.121(6) . ?
Cu1 P1 2.2262(18) . ?
Cu1 P2 2.2872(18) . ?
P1 C51 1.824(7) . ?
P1 C61 1.826(7) . ?
P1 C31 1.833(7) . ?
P2 C71 1.819(7) . ?
P2 C41 1.832(7) . ?
P2 C81 1.834(7) . ?
O1 C32 1.392(8) . ?
O1 C42 1.405(8) . ?
N2 C7 1.346(9) . ?
N2 N1 1.370(8) . ?
N1 C1 1.364(10) . ?
N1 C8 1.413(10) . ?
N3 C8 1.272(9) . ?
N3 C11 1.436(9) . ?
C1 C2 1.368(12) . ?
C1 H1 0.9400 . ?
C2 C7 1.418(10) . ?
C2 C3 1.439(13) . ?
C3 C4 1.331(15) . ?
C3 H3 0.9400 . ?
C4 C5 1.404(14) . ?
C4 H4 0.9400 . ?
C5 C6 1.357(11) . ?
C5 H5 0.9400 . ?
C6 C7 1.417(11) . ?
C6 H6 0.9400 . ?
C8 C9 1.491(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C11 C16 1.392(11) . ?
C11 C12 1.409(10) . ?
C12 C13 1.394(13) . ?
C12 C17 1.502(13) . ?
C13 C14 1.360(14) . ?
C13 H13 0.9400 . ?
C14 C15 1.378(13) . ?
C14 H14 0.9400 . ?
C15 C16 1.394(12) . ?
C15 H15 0.9400 . ?
C16 C20 1.520(11) . ?
C17 C18 1.53(3) . ?
C17 C19 1.54(3) . ?
C17 C19A 1.552(17) . ?
C17 C18A 1.57(2) . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20 C22A 1.53(3) . ?
C20 C22 1.541(17) . ?
C20 C21A 1.54(3) . ?
C20 C21 1.547(18) . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A H21E 0.9700 . ?
C21A H21F 0.9700 . ?
C22A H22D 0.9700 . ?
C22A H22E 0.9700 . ?
C22A H22F 0.9700 . ?
C31 C36 1.390(10) . ?
C31 C32 1.394(10) . ?
C32 C33 1.383(10) . ?
C33 C34 1.384(11) . ?
C33 H33 0.9400 . ?
C34 C35 1.360(11) . ?
C34 H34 0.9400 . ?
C35 C36 1.388(11) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C46 1.398(9) . ?
C41 C42 1.401(9) . ?
C42 C43 1.378(10) . ?
C43 C44 1.397(10) . ?
C43 H43 0.9400 . ?
C44 C45 1.375(10) . ?
C44 H44 0.9400 . ?
C45 C46 1.387(10) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C51 C52 1.388(11) . ?
C51 C56 1.395(10) . ?
C52 C53 1.392(13) . ?
C52 H52 0.9400 . ?
C53 C54 1.379(15) . ?
C53 H53 0.9400 . ?
C54 C55 1.383(15) . ?
C54 H54 0.9400 . ?
C55 C56 1.380(12) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C61 C62 1.373(11) . ?
C61 C66 1.391(11) . ?
C62 C63 1.413(13) . ?
C62 H62 0.9400 . ?
C63 C64 1.364(16) . ?
C63 H63 0.9400 . ?
C64 C65 1.358(16) . ?
C64 H64 0.9400 . ?
C65 C66 1.380(12) . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
C71 C72 1.373(11) . ?
C71 C76 1.384(11) . ?
C72 C73 1.401(13) . ?
C72 H72 0.9400 . ?
C73 C74 1.360(17) . ?
C73 H73 0.9400 . ?
C74 C75 1.366(16) . ?
C74 H74 0.9400 . ?
C75 C76 1.376(12) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C81 C82 1.382(10) . ?
C81 C86 1.387(10) . ?
C82 C83 1.393(12) . ?
C82 H82 0.9400 . ?
C83 C84 1.362(15) . ?
C83 H83 0.9400 . ?
C84 C85 1.381(14) . ?
C84 H84 0.9400 . ?
C85 C86 1.396(11) . ?
C85 H85 0.9400 . ?
C86 H86 0.9400 . ?
P3 F6 1.44(2) . ?
P3 F3 1.46(2) . ?
P3 F1 1.44(2) . ?
P3 F4 1.46(2) . ?
P3 F2 1.51(2) . ?
P3 F5 1.54(2) . ?
F3 F5 1.89(3) . ?
F3 F4 1.92(3) . ?
F4 F6 1.95(3) . ?
F5 F6 1.89(3) . ?
P3A F4A 1.536(11) . ?
P3A F6A 1.549(11) . ?
P3A F3A 1.552(10) . ?
P3A F2A 1.557(9) . ?
P3A F1A 1.556(11) . ?
P3A F5A 1.578(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 77.0(2) . . ?
N2 Cu1 P1 118.43(17) . . ?
N3 Cu1 P1 123.41(16) . . ?
N2 Cu1 P2 105.40(17) . . ?
N3 Cu1 P2 115.98(15) . . ?
P1 Cu1 P2 111.12(7) . . ?
C51 P1 C61 103.9(3) . . ?
C51 P1 C31 103.4(3) . . ?
C61 P1 C31 103.8(3) . . ?
C51 P1 Cu1 117.1(2) . . ?
C61 P1 Cu1 116.1(3) . . ?
C31 P1 Cu1 111.1(2) . . ?
C71 P2 C41 103.0(3) . . ?
C71 P2 C81 104.8(3) . . ?
C41 P2 C81 102.6(3) . . ?
C71 P2 Cu1 119.0(2) . . ?
C41 P2 Cu1 111.7(2) . . ?
C81 P2 Cu1 114.0(2) . . ?
C32 O1 C42 116.6(5) . . ?
C7 N2 N1 104.2(6) . . ?
C7 N2 Cu1 142.0(5) . . ?
N1 N2 Cu1 109.7(4) . . ?
C1 N1 N2 112.4(7) . . ?
C1 N1 C8 129.7(7) . . ?
N2 N1 C8 117.6(6) . . ?
C8 N3 C11 119.3(6) . . ?
C8 N3 Cu1 114.1(5) . . ?
C11 N3 Cu1 126.4(5) . . ?
N1 C1 C2 106.7(7) . . ?
N1 C1 H1 126.6 . . ?
C2 C1 H1 126.6 . . ?
C1 C2 C7 105.6(7) . . ?
C1 C2 C3 135.7(8) . . ?
C7 C2 C3 118.7(9) . . ?
C4 C3 C2 118.6(9) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.9(9) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 122.9(9) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 116.7(8) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 H6 121.6 . . ?
N2 C7 C2 111.1(7) . . ?
N2 C7 C6 127.6(7) . . ?
C2 C7 C6 121.3(7) . . ?
N3 C8 N1 115.9(6) . . ?
N3 C8 C9 128.1(8) . . ?
N1 C8 C9 116.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 121.6(7) . . ?
C16 C11 N3 121.0(6) . . ?
C12 C11 N3 117.4(7) . . ?
C13 C12 C11 117.5(8) . . ?
C13 C12 C17 120.3(7) . . ?
C11 C12 C17 122.2(8) . . ?
C14 C13 C12 121.9(8) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 121.6(9) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 117.7(7) . . ?
C11 C16 C20 122.3(7) . . ?
C15 C16 C20 120.0(7) . . ?
C12 C17 C18 120(2) . . ?
C12 C17 C19 124(3) . . ?
C18 C17 C19 107(3) . . ?
C12 C17 C19A 109.7(18) . . ?
C18 C17 C19A 116(3) . . ?
C19 C17 C19A 14(3) . . ?
C12 C17 C18A 108.2(16) . . ?
C18 C17 C18A 23(2) . . ?
C19 C17 C18A 102(3) . . ?
C19A C17 C18A 107.3(14) . . ?
C12 C17 H17 100.4 . . ?
C18 C17 H17 100.4 . . ?
C19 C17 H17 100.4 . . ?
C19A C17 H17 107.1 . . ?
C18A C17 H17 123.6 . . ?
C12 C17 H17A 110.5 . . ?
C18 C17 H17A 87.1 . . ?
C19 C17 H17A 101.0 . . ?
C19A C17 H17A 110.5 . . ?
C18A C17 H17A 110.5 . . ?
H17 C17 H17A 13.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C16 C20 C22A 113(3) . . ?
C16 C20 C22 111.5(14) . . ?
C22A C20 C22 17(3) . . ?
C16 C20 C21A 110(2) . . ?
C22A C20 C21A 109(3) . . ?
C22 C20 C21A 123(2) . . ?
C16 C20 C21 111.5(13) . . ?
C22A C20 C21 91(2) . . ?
C22 C20 C21 106.4(14) . . ?
C21A C20 C21 20(2) . . ?
C16 C20 H20 109.1 . . ?
C22A C20 H20 121.8 . . ?
C22 C20 H20 109.1 . . ?
C21A C20 H20 92.1 . . ?
C21 C20 H20 109.1 . . ?
C16 C20 H20A 108.3 . . ?
C22A C20 H20A 108.3 . . ?
C22 C20 H20A 93.9 . . ?
C21A C20 H20A 108.3 . . ?
C21 C20 H20A 123.6 . . ?
H20 C20 H20A 17.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C36 C31 C32 117.9(6) . . ?
C36 C31 P1 123.6(5) . . ?
C32 C31 P1 118.3(5) . . ?
C33 C32 O1 121.9(6) . . ?
C33 C32 C31 121.4(6) . . ?
O1 C32 C31 116.7(6) . . ?
C32 C33 C34 119.2(7) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.3(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 116.9(6) . . ?
C46 C41 P2 122.7(5) . . ?
C42 C41 P2 120.3(5) . . ?
C43 C42 C41 121.9(6) . . ?
C43 C42 O1 118.5(6) . . ?
C41 C42 O1 119.6(6) . . ?
C42 C43 C44 119.7(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.7(7) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.6(6) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C52 C51 C56 118.9(7) . . ?
C52 C51 P1 118.1(6) . . ?
C56 C51 P1 123.1(6) . . ?
C51 C52 C53 120.6(8) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 119.6(9) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 120.5(9) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.8(9) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C51 120.7(8) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C62 C61 C66 118.8(8) . . ?
C62 C61 P1 123.3(7) . . ?
C66 C61 P1 117.8(6) . . ?
C61 C62 C63 119.6(9) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 119.6(10) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 121.5(9) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 119.1(10) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C65 C66 C61 121.4(9) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
C72 C71 C76 118.0(7) . . ?
C72 C71 P2 119.4(6) . . ?
C76 C71 P2 122.6(6) . . ?
C71 C72 C73 120.5(9) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.0(10) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.2(9) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 119.8(10) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 121.5(9) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?
C82 C81 C86 119.4(7) . . ?
C82 C81 P2 123.0(6) . . ?
C86 C81 P2 117.1(5) . . ?
C81 C82 C83 119.6(9) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C84 C83 C82 120.8(9) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C83 C84 C85 120.4(8) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C84 C85 C86 119.2(8) . . ?
C84 C85 H85 120.4 . . ?
C86 C85 H85 120.4 . . ?
C81 C86 C85 120.6(8) . . ?
C81 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
F6 P3 F3 154(2) . . ?
F6 P3 F1 96.9(18) . . ?
F3 P3 F1 94.0(18) . . ?
F6 P3 F4 84.3(17) . . ?
F3 P3 F4 82.2(17) . . ?
F1 P3 F4 173(2) . . ?
F6 P3 F2 101.5(18) . . ?
F3 P3 F2 102.3(18) . . ?
F1 P3 F2 87.5(16) . . ?
F4 P3 F2 99(2) . . ?
F6 P3 F5 78.9(16) . . ?
F3 P3 F5 78.0(16) . . ?
F1 P3 F5 88.6(17) . . ?
F4 P3 F5 84.9(16) . . ?
F2 P3 F5 176(2) . . ?
P3 F3 F5 53.0(11) . . ?
P3 F3 F4 49.1(11) . . ?
F5 F3 F4 64.4(10) . . ?
P3 F4 F3 48.7(10) . . ?
P3 F4 F6 47.2(10) . . ?
F3 F4 F6 93.6(10) . . ?
P3 F5 F3 49.0(10) . . ?
P3 F5 F6 48.1(10) . . ?
F3 F5 F6 96.4(10) . . ?
P3 F6 F5 53.0(11) . . ?
P3 F6 F4 48.5(11) . . ?
F5 F6 F4 63.8(10) . . ?
F4A P3A F6A 89.6(8) . . ?
F4A P3A F3A 90.5(8) . . ?
F6A P3A F3A 177.8(7) . . ?
F4A P3A F2A 95.2(9) . . ?
F6A P3A F2A 89.5(7) . . ?
F3A P3A F2A 88.4(6) . . ?
F4A P3A F1A 176.2(8) . . ?
F6A P3A F1A 90.8(10) . . ?
F3A P3A F1A 89.2(8) . . ?
F2A P3A F1A 88.6(7) . . ?
F4A P3A F5A 86.7(8) . . ?
F6A P3A F5A 93.4(7) . . ?
F3A P3A F5A 88.8(6) . . ?
F2A P3A F5A 176.6(8) . . ?
F1A P3A F5A 89.5(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 P1 C51 -129.3(3) . . . . ?
N3 Cu1 P1 C51 -36.4(3) . . . . ?
P2 Cu1 P1 C51 108.5(3) . . . . ?
N2 Cu1 P1 C61 -5.9(3) . . . . ?
N3 Cu1 P1 C61 87.0(3) . . . . ?
P2 Cu1 P1 C61 -128.1(3) . . . . ?
N2 Cu1 P1 C31 112.2(3) . . . . ?
N3 Cu1 P1 C31 -154.8(3) . . . . ?
P2 Cu1 P1 C31 -10.0(3) . . . . ?
N2 Cu1 P2 C71 -169.3(3) . . . . ?
N3 Cu1 P2 C71 107.8(3) . . . . ?
P1 Cu1 P2 C71 -39.8(3) . . . . ?
N2 Cu1 P2 C41 -49.5(3) . . . . ?
N3 Cu1 P2 C41 -132.3(3) . . . . ?
P1 Cu1 P2 C41 80.0(2) . . . . ?
N2 Cu1 P2 C81 66.2(3) . . . . ?
N3 Cu1 P2 C81 -16.6(3) . . . . ?
P1 Cu1 P2 C81 -164.3(2) . . . . ?
N3 Cu1 N2 C7 172.4(8) . . . . ?
P1 Cu1 N2 C7 -66.4(8) . . . . ?
P2 Cu1 N2 C7 58.6(8) . . . . ?
N3 Cu1 N2 N1 20.5(4) . . . . ?
P1 Cu1 N2 N1 141.7(4) . . . . ?
P2 Cu1 N2 N1 -93.3(4) . . . . ?
C7 N2 N1 C1 -0.9(7) . . . . ?
Cu1 N2 N1 C1 161.8(5) . . . . ?
C7 N2 N1 C8 173.7(6) . . . . ?
Cu1 N2 N1 C8 -23.7(7) . . . . ?
N2 Cu1 N3 C8 -16.5(5) . . . . ?
P1 Cu1 N3 C8 -132.2(4) . . . . ?
P2 Cu1 N3 C8 84.5(5) . . . . ?
N2 Cu1 N3 C11 158.4(6) . . . . ?
P1 Cu1 N3 C11 42.7(6) . . . . ?
P2 Cu1 N3 C11 -100.6(5) . . . . ?
N2 N1 C1 C2 0.8(8) . . . . ?
C8 N1 C1 C2 -172.9(7) . . . . ?
N1 C1 C2 C7 -0.5(8) . . . . ?
N1 C1 C2 C3 178.8(9) . . . . ?
C1 C2 C3 C4 -177.8(9) . . . . ?
C7 C2 C3 C4 1.4(12) . . . . ?
C2 C3 C4 C5 -1.2(14) . . . . ?
C3 C4 C5 C6 0.7(14) . . . . ?
C4 C5 C6 C7 -0.4(12) . . . . ?
N1 N2 C7 C2 0.6(7) . . . . ?
Cu1 N2 C7 C2 -152.2(6) . . . . ?
N1 N2 C7 C6 -177.7(7) . . . . ?
Cu1 N2 C7 C6 29.5(12) . . . . ?
C1 C2 C7 N2 -0.1(8) . . . . ?
C3 C2 C7 N2 -179.5(7) . . . . ?
C1 C2 C7 C6 178.3(7) . . . . ?
C3 C2 C7 C6 -1.1(11) . . . . ?
C5 C6 C7 N2 178.7(7) . . . . ?
C5 C6 C7 C2 0.6(11) . . . . ?
C11 N3 C8 N1 -166.5(6) . . . . ?
Cu1 N3 C8 N1 8.8(8) . . . . ?
C11 N3 C8 C9 12.5(11) . . . . ?
Cu1 N3 C8 C9 -172.2(7) . . . . ?
C1 N1 C8 N3 -176.2(7) . . . . ?
N2 N1 C8 N3 10.3(9) . . . . ?
C1 N1 C8 C9 4.6(11) . . . . ?
N2 N1 C8 C9 -168.8(7) . . . . ?
C8 N3 C11 C16 -96.7(9) . . . . ?
Cu1 N3 C11 C16 88.7(8) . . . . ?
C8 N3 C11 C12 86.0(9) . . . . ?
Cu1 N3 C11 C12 -88.7(8) . . . . ?
C16 C11 C12 C13 -0.6(12) . . . . ?
N3 C11 C12 C13 176.7(7) . . . . ?
C16 C11 C12 C17 -179.4(8) . . . . ?
N3 C11 C12 C17 -2.1(12) . . . . ?
C11 C12 C13 C14 0.8(14) . . . . ?
C17 C12 C13 C14 179.7(9) . . . . ?
C12 C13 C14 C15 -1.1(16) . . . . ?
C13 C14 C15 C16 1.1(16) . . . . ?
C12 C11 C16 C15 0.6(12) . . . . ?
N3 C11 C16 C15 -176.6(7) . . . . ?
C12 C11 C16 C20 -180.0(8) . . . . ?
N3 C11 C16 C20 2.8(12) . . . . ?
C14 C15 C16 C11 -0.9(14) . . . . ?
C14 C15 C16 C20 179.7(9) . . . . ?
C13 C12 C17 C18 96(4) . . . . ?
C11 C12 C17 C18 -85(4) . . . . ?
C13 C12 C17 C19 -46(4) . . . . ?
C11 C12 C17 C19 133(4) . . . . ?
C13 C12 C17 C19A -43.0(16) . . . . ?
C11 C12 C17 C19A 135.8(14) . . . . ?
C13 C12 C17 C18A 74(2) . . . . ?
C11 C12 C17 C18A -108(2) . . . . ?
C11 C16 C20 C22A -141(4) . . . . ?
C15 C16 C20 C22A 38(4) . . . . ?
C11 C16 C20 C22 -123.2(17) . . . . ?
C15 C16 C20 C22 56.2(19) . . . . ?
C11 C16 C20 C21A 97(3) . . . . ?
C15 C16 C20 C21A -84(4) . . . . ?
C11 C16 C20 C21 118(3) . . . . ?
C15 C16 C20 C21 -63(3) . . . . ?
C51 P1 C31 C36 2.5(7) . . . . ?
C61 P1 C31 C36 -105.7(6) . . . . ?
Cu1 P1 C31 C36 128.9(5) . . . . ?
C51 P1 C31 C32 -172.1(5) . . . . ?
C61 P1 C31 C32 79.7(6) . . . . ?
Cu1 P1 C31 C32 -45.7(6) . . . . ?
C42 O1 C32 C33 -36.5(8) . . . . ?
C42 O1 C32 C31 143.8(6) . . . . ?
C36 C31 C32 C33 1.5(10) . . . . ?
P1 C31 C32 C33 176.4(5) . . . . ?
C36 C31 C32 O1 -178.9(6) . . . . ?
P1 C31 C32 O1 -4.0(8) . . . . ?
O1 C32 C33 C34 178.9(6) . . . . ?
C31 C32 C33 C34 -1.5(11) . . . . ?
C32 C33 C34 C35 0.2(11) . . . . ?
C33 C34 C35 C36 1.0(12) . . . . ?
C34 C35 C36 C31 -0.9(12) . . . . ?
C32 C31 C36 C35 -0.3(10) . . . . ?
P1 C31 C36 C35 -174.9(6) . . . . ?
C71 P2 C41 C46 -92.3(6) . . . . ?
C81 P2 C41 C46 16.4(6) . . . . ?
Cu1 P2 C41 C46 138.9(5) . . . . ?
C71 P2 C41 C42 90.4(5) . . . . ?
C81 P2 C41 C42 -160.8(5) . . . . ?
Cu1 P2 C41 C42 -38.4(6) . . . . ?
C46 C41 C42 C43 -2.0(9) . . . . ?
P2 C41 C42 C43 175.4(5) . . . . ?
C46 C41 C42 O1 -178.4(5) . . . . ?
P2 C41 C42 O1 -1.0(8) . . . . ?
C32 O1 C42 C43 101.6(7) . . . . ?
C32 O1 C42 C41 -81.9(7) . . . . ?
C41 C42 C43 C44 1.9(10) . . . . ?
O1 C42 C43 C44 178.3(6) . . . . ?
C42 C43 C44 C45 0.6(10) . . . . ?
C43 C44 C45 C46 -2.9(10) . . . . ?
C44 C45 C46 C41 2.7(10) . . . . ?
C42 C41 C46 C45 -0.3(10) . . . . ?
P2 C41 C46 C45 -177.6(5) . . . . ?
C61 P1 C51 C52 -144.4(6) . . . . ?
C31 P1 C51 C52 107.5(6) . . . . ?
Cu1 P1 C51 C52 -15.0(7) . . . . ?
C61 P1 C51 C56 34.1(7) . . . . ?
C31 P1 C51 C56 -74.0(7) . . . . ?
Cu1 P1 C51 C56 163.5(6) . . . . ?
C56 C51 C52 C53 -0.6(12) . . . . ?
P1 C51 C52 C53 177.9(7) . . . . ?
C51 C52 C53 C54 0.3(15) . . . . ?
C52 C53 C54 C55 1.2(17) . . . . ?
C53 C54 C55 C56 -2.3(18) . . . . ?
C54 C55 C56 C51 2.0(16) . . . . ?
C52 C51 C56 C55 -0.5(13) . . . . ?
P1 C51 C56 C55 -178.9(7) . . . . ?
C51 P1 C61 C62 -79.0(7) . . . . ?
C31 P1 C61 C62 28.8(7) . . . . ?
Cu1 P1 C61 C62 150.9(6) . . . . ?
C51 P1 C61 C66 97.6(6) . . . . ?
C31 P1 C61 C66 -154.6(6) . . . . ?
Cu1 P1 C61 C66 -32.5(7) . . . . ?
C66 C61 C62 C63 -1.5(12) . . . . ?
P1 C61 C62 C63 175.1(7) . . . . ?
C61 C62 C63 C64 0.6(14) . . . . ?
C62 C63 C64 C65 0.6(16) . . . . ?
C63 C64 C65 C66 -0.9(16) . . . . ?
C64 C65 C66 C61 0.0(14) . . . . ?
C62 C61 C66 C65 1.2(13) . . . . ?
P1 C61 C66 C65 -175.5(7) . . . . ?
C41 P2 C71 C72 -147.1(6) . . . . ?
C81 P2 C71 C72 105.9(7) . . . . ?
Cu1 P2 C71 C72 -22.9(7) . . . . ?
C41 P2 C71 C76 33.2(8) . . . . ?
C81 P2 C71 C76 -73.8(8) . . . . ?
Cu1 P2 C71 C76 157.4(6) . . . . ?
C76 C71 C72 C73 0.9(14) . . . . ?
P2 C71 C72 C73 -178.8(8) . . . . ?
C71 C72 C73 C74 -0.3(17) . . . . ?
C72 C73 C74 C75 -0.7(18) . . . . ?
C73 C74 C75 C76 1.1(18) . . . . ?
C74 C75 C76 C71 -0.5(17) . . . . ?
C72 C71 C76 C75 -0.5(14) . . . . ?
P2 C71 C76 C75 179.2(8) . . . . ?
C71 P2 C81 C82 -6.2(7) . . . . ?
C41 P2 C81 C82 -113.5(6) . . . . ?
Cu1 P2 C81 C82 125.6(6) . . . . ?
C71 P2 C81 C86 -178.4(5) . . . . ?
C41 P2 C81 C86 74.3(6) . . . . ?
Cu1 P2 C81 C86 -46.6(6) . . . . ?
C86 C81 C82 C83 0.5(11) . . . . ?
P2 C81 C82 C83 -171.5(6) . . . . ?
C81 C82 C83 C84 0.4(13) . . . . ?
C82 C83 C84 C85 -1.6(14) . . . . ?
C83 C84 C85 C86 1.8(13) . . . . ?
C82 C81 C86 C85 -0.3(11) . . . . ?
P2 C81 C86 C85 172.2(6) . . . . ?
C84 C85 C86 C81 -0.8(12) . . . . ?
F6 P3 F3 F5 27(5) . . . . ?
F1 P3 F3 F5 -87.7(16) . . . . ?
F4 P3 F3 F5 86.4(15) . . . . ?
F2 P3 F3 F5 -176(2) . . . . ?
F6 P3 F3 F4 -59(5) . . . . ?
F1 P3 F3 F4 -174(2) . . . . ?
F2 P3 F3 F4 98(2) . . . . ?
F5 P3 F3 F4 -86.4(15) . . . . ?
F6 P3 F4 F3 158(2) . . . . ?
F1 P3 F4 F3 57(17) . . . . ?
F2 P3 F4 F3 -101.3(18) . . . . ?
F5 P3 F4 F3 78.6(15) . . . . ?
F3 P3 F4 F6 -158(2) . . . . ?
F1 P3 F4 F6 -100(17) . . . . ?
F2 P3 F4 F6 100.8(18) . . . . ?
F5 P3 F4 F6 -79.3(15) . . . . ?
F5 F3 F4 P3 -62.1(14) . . . . ?
P3 F3 F4 F6 16.1(16) . . . . ?
F5 F3 F4 F6 -46.0(11) . . . . ?
F6 P3 F5 F3 -168(2) . . . . ?
F1 P3 F5 F3 94.4(17) . . . . ?
F4 P3 F5 F3 -83.1(16) . . . . ?
F2 P3 F5 F3 96(30) . . . . ?
F3 P3 F5 F6 168(2) . . . . ?
F1 P3 F5 F6 -97.4(17) . . . . ?
F4 P3 F5 F6 85.2(16) . . . . ?
F2 P3 F5 F6 -96(30) . . . . ?
F4 F3 F5 P3 56.8(14) . . . . ?
P3 F3 F5 F6 -8.8(17) . . . . ?
F4 F3 F5 F6 48.0(12) . . . . ?
F3 P3 F6 F5 -27(5) . . . . ?
F1 P3 F6 F5 87.1(17) . . . . ?
F4 P3 F6 F5 -85.9(15) . . . . ?
F2 P3 F6 F5 176(2) . . . . ?
F3 P3 F6 F4 59(5) . . . . ?
F1 P3 F6 F4 173(2) . . . . ?
F2 P3 F6 F4 -98(2) . . . . ?
F5 P3 F6 F4 85.9(15) . . . . ?
F3 F5 F6 P3 8.9(17) . . . . ?
P3 F5 F6 F4 -56.3(14) . . . . ?
F3 F5 F6 F4 -47.5(12) . . . . ?
F3 F4 F6 P3 -16.5(16) . . . . ?
P3 F4 F6 F5 62.6(15) . . . . ?
F3 F4 F6 F5 46.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
#=============================================================================
#  end of cif data for "dan8036" (compound 2)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
