# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_auto

_audit_creation_date             2014-01-23T11:54:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C46 H46 Cl2 Cu F6 N2 O2 P3'
_chemical_formula_analytical     ?
_chemical_formula_weight         1000.2
_chemical_absolute_configuration ad

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   P1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.927(9)
_cell_length_b                   11.073(10)
_cell_length_c                   11.197(11)
_cell_angle_alpha                90.23(3)
_cell_angle_beta                 90.84(3)
_cell_angle_gamma                112.89(3)
_cell_volume                     1133.6(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2301
_cell_measurement_theta_min      3.5247
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             514
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtcell.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            10611
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process 'Lp corrections applied'

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             8089
_reflns_number_gt                5952
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.138
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         8089
_refine_ls_number_parameters     559
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0571P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.85713(6) 0.22418(6) 0.39440(6) 0.01837(19) Uani d . 1 . . Cu
P2 1.00363(16) 0.42690(14) 0.45006(14) 0.0164(3) Uani d . 1 . . P
P1 0.73179(16) 0.09558(14) 0.54438(14) 0.0161(3) Uani d . 1 . . P
P3 0.3441(2) 0.32205(19) 0.77484(18) 0.0349(5) Uani d . 1 . . P
Cl1 0.3059(2) 0.7938(2) 0.76093(18) 0.0443(5) Uani d . 1 . . Cl
Cl2 0.2137(3) 0.7736(2) 1.00911(19) 0.0584(6) Uani d . 1 . . Cl
F2 0.5030(5) 0.3863(4) 0.7223(4) 0.0507(12) Uani d . 1 . . F
F3 0.3590(5) 0.1847(4) 0.7828(4) 0.0546(13) Uani d . 1 . . F
F4 0.2750(5) 0.2852(4) 0.6431(4) 0.0499(12) Uani d . 1 . . F
O2 0.7695(5) 0.3040(4) 0.8475(4) 0.0232(10) Uani d . 1 . . O
F1 0.4085(5) 0.3589(5) 0.9077(4) 0.0538(13) Uani d . 1 . . F
O1 0.9522(5) 0.4978(4) 0.7954(4) 0.0215(10) Uani d . 1 . . O
F6 0.3271(6) 0.4605(4) 0.7658(4) 0.0589(15) Uani d . 1 . . F
F5 0.1819(5) 0.2574(5) 0.8253(4) 0.0602(14) Uani d . 1 . . F
C31 0.8634(7) 0.6612(6) 0.2431(6) 0.0229(15) Uani d . 1 . . C
H31 0.8388 0.6634 0.161 0.027 Uiso calc R 1 . . H
N2 0.9263(5) 0.1319(5) 0.2612(4) 0.0186(12) Uani d . 1 . . N
C7 0.6303(8) 0.0310(6) -0.0275(6) 0.0288(17) Uani d . 1 . . C
H7 0.561 0.0061 -0.0917 0.035 Uiso calc R 1 . . H
C6 0.7091(7) 0.1375(6) 0.1678(5) 0.0177(13) Uani d . 1 . . C
C34 1.3160(7) 0.5431(6) 0.4532(6) 0.0222(15) Uani d . 1 . . C
H34 1.3129 0.5583 0.5365 0.027 Uiso calc R 1 . . H
C43 0.8681(7) 0.4263(6) 0.8943(5) 0.0231(14) Uani d . 1 . . C
C28 0.9397(7) 0.6546(6) 0.4801(6) 0.0229(14) Uani d . 1 . . C
H28 0.9669 0.6546 0.5618 0.027 Uiso calc R 1 . . H
N1 0.6969(5) 0.2064(5) 0.2654(4) 0.0188(11) Uani d . 1 . . N
C29 0.8950(7) 0.7526(6) 0.4391(6) 0.0195(14) Uani d . 1 . . C
H29 0.8904 0.8168 0.4936 0.023 Uiso calc R 1 . . H
C20 0.5392(7) -0.0724(6) 0.3798(6) 0.0200(14) Uani d . 1 . . C
H20 0.6263 -0.0709 0.3446 0.024 Uiso calc R 1 . . H
C32 0.9052(7) 0.5613(6) 0.2846(6) 0.0210(14) Uani d . 1 . . C
H32 0.9065 0.4954 0.2306 0.025 Uiso calc R 1 . . H
C27 0.9450(6) 0.5575(5) 0.4043(5) 0.0151(12) Uani d . 1 . . C
C41 0.8995(7) 0.4205(6) 0.6885(5) 0.0169(13) Uani d . 1 . . C
H41 0.8257 0.4465 0.6462 0.02 Uiso calc R 1 . . H
C40 0.8265(7) 0.2802(6) 0.7368(5) 0.0212(14) Uani d . 1 . . C
H40 0.9001 0.2404 0.7508 0.025 Uiso calc R 1 . . H
C42 1.0377(6) 0.4523(6) 0.6110(5) 0.0188(13) Uani d . 1 . . C
H42A 1.0903 0.3974 0.6384 0.023 Uiso calc R 1 . . H
H42B 1.1034 0.545 0.6255 0.023 Uiso calc R 1 . . H
C17 0.2856(7) -0.0806(6) 0.4815(6) 0.0240(15) Uani d . 1 . . C
H17 0.1976 -0.0853 0.5174 0.029 Uiso calc R 1 . . H
C33 1.1855(7) 0.4825(6) 0.3886(5) 0.0188(14) Uani d . 1 . . C
C36 1.4575(7) 0.5632(7) 0.2752(6) 0.0279(16) Uani d . 1 . . C
H36 1.5488 0.5929 0.2361 0.034 Uiso calc R 1 . . H
C39 0.6927(7) 0.1858(6) 0.6695(5) 0.0192(14) Uani d . 1 . . C
H39A 0.6365 0.2357 0.6378 0.023 Uiso calc R 1 . . H
H39B 0.6297 0.1213 0.7268 0.023 Uiso calc R 1 . . H
C1 0.5684(8) 0.3125(6) 0.3811(6) 0.0265(16) Uani d . 1 . . C
H1A 0.6472 0.3195 0.4379 0.04 Uiso calc R 1 . . H
H1B 0.4737 0.2623 0.417 0.04 Uiso calc R 1 . . H
H1C 0.5741 0.4004 0.3612 0.04 Uiso calc R 1 . . H
C16 0.4198(7) -0.0089(6) 0.5358(6) 0.0225(15) Uani d . 1 . . C
H16 0.4235 0.0375 0.6082 0.027 Uiso calc R 1 . . H
C14 1.1417(7) 0.1373(7) 0.3677(6) 0.0294(16) Uani d . 1 . . C
H14A 1.1031 0.1813 0.426 0.044 Uiso calc R 1 . . H
H14B 1.2405 0.1962 0.3455 0.044 Uiso calc R 1 . . H
H14C 1.145 0.0576 0.4029 0.044 Uiso calc R 1 . . H
C21 0.7907(6) -0.0206(6) 0.6235(5) 0.0155(12) Uani d . 1 . . C
C25 0.9863(7) -0.0663(6) 0.7224(5) 0.0233(14) Uani d . 1 . . C
H25 1.086 -0.0383 0.7467 0.028 Uiso calc R 1 . . H
C35 1.4535(7) 0.5823(6) 0.3969(7) 0.0261(16) Uani d . 1 . . C
H35 1.5417 0.6212 0.4423 0.031 Uiso calc R 1 . . H
C8 0.8313(6) 0.0992(6) 0.1638(6) 0.0179(13) Uani d . 1 . . C
C19 0.4066(7) -0.1430(6) 0.3237(6) 0.0239(15) Uani d . 1 . . C
H19 0.4029 -0.189 0.2511 0.029 Uiso calc R 1 . . H
C26 0.9365(7) 0.0196(6) 0.6600(5) 0.0208(14) Uani d . 1 . . C
H26 1.0034 0.1058 0.6427 0.025 Uiso calc R 1 . . H
C12 1.0735(7) 0.0378(6) 0.1611(6) 0.0274(15) Uani d . 1 . . C
H12 1.159 0.0188 0.1612 0.033 Uiso calc R 1 . . H
C2 0.5839(7) 0.2443(6) 0.2702(6) 0.0224(14) Uani d . 1 . . C
C22 0.6927(7) -0.1473(6) 0.6528(5) 0.0215(14) Uani d . 1 . . C
H22 0.5922 -0.175 0.631 0.026 Uiso calc R 1 . . H
C30 0.8577(6) 0.7573(6) 0.3214(6) 0.0195(14) Uani d . 1 . . C
H30 0.8286 0.8246 0.2936 0.023 Uiso calc R 1 . . H
C3 0.4828(8) 0.2196(7) 0.1724(6) 0.0313(17) Uani d . 1 . . C
H3 0.4069 0.2516 0.1753 0.038 Uiso calc R 1 . . H
C24 0.8877(8) -0.1923(7) 0.7480(6) 0.0292(16) Uani d . 1 . . C
H24 0.9207 -0.2508 0.7892 0.035 Uiso calc R 1 . . H
C11 0.9808(8) 0.0024(7) 0.0658(6) 0.0309(16) Uani d . 1 . . C
H11 1.0008 -0.0416 -0.0004 0.037 Uiso calc R 1 . . H
C5 0.6091(7) 0.1042(6) 0.0706(5) 0.0220(14) Uani d . 1 . . C
C4 0.4946(7) 0.1499(6) 0.0741(6) 0.0277(16) Uani d . 1 . . C
H4 0.4266 0.1327 0.0092 0.033 Uiso calc R 1 . . H
C38 1.1953(7) 0.4626(6) 0.2652(6) 0.0237(15) Uani d . 1 . . C
H38 1.1082 0.4218 0.2188 0.028 Uiso calc R 1 . . H
C10 0.8531(8) 0.0313(7) 0.0646(6) 0.0284(17) Uani d . 1 . . C
C18 0.2813(7) -0.1457(6) 0.3738(6) 0.0202(14) Uani d . 1 . . C
H18 0.1898 -0.1926 0.335 0.024 Uiso calc R 1 . . H
C23 0.7417(8) -0.2334(6) 0.7140(6) 0.0273(16) Uani d . 1 . . C
H23 0.6751 -0.3196 0.732 0.033 Uiso calc R 1 . . H
C15 0.5496(7) -0.0040(6) 0.4851(6) 0.0186(13) Uani d . 1 . . C
C45 0.9739(8) 0.4042(7) 0.9851(6) 0.0313(16) Uani d . 1 . . C
H45A 0.9188 0.3555 1.0534 0.047 Uiso calc R 1 . . H
H45B 1.0461 0.4891 1.0127 0.047 Uiso calc R 1 . . H
H45C 1.0242 0.3539 0.9471 0.047 Uiso calc R 1 . . H
C9 0.7463(8) -0.0039(7) -0.0313(6) 0.0308(17) Uani d . 1 . . C
H9 0.7576 -0.0521 -0.0981 0.037 Uiso calc R 1 . . H
C13 1.0452(7) 0.1020(6) 0.2595(6) 0.0201(14) Uani d . 1 . . C
C44 0.7802(8) 0.4985(7) 0.9472(7) 0.0339(18) Uani d . 1 . . C
H44A 0.7237 0.4488 1.0144 0.051 Uiso calc R 1 . . H
H44B 0.7133 0.5078 0.886 0.051 Uiso calc R 1 . . H
H44C 0.8468 0.5855 0.9752 0.051 Uiso calc R 1 . . H
C37 1.3295(7) 0.5014(7) 0.2100(6) 0.0298(17) Uani d . 1 . . C
H37 1.3334 0.4853 0.127 0.036 Uiso calc R 1 . . H
C100 0.2824(9) 0.7039(8) 0.8945(7) 0.0412(19) Uani d . 1 . . C
H10A 0.3774 0.7024 0.9208 0.049 Uiso calc R 1 . . H
H10B 0.2136 0.6123 0.8795 0.049 Uiso calc R 1 . . H



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 2.075(5) ?
Cu1 N1 . 2.084(5) ?
Cu1 P2 . 2.228(2) ?
Cu1 P1 . 2.258(2) ?
P2 C33 . 1.813(7) ?
P2 C42 . 1.828(6) ?
P2 C27 . 1.829(6) ?
P1 C15 . 1.826(6) ?
P1 C21 . 1.833(6) ?
P1 C39 . 1.849(6) ?
P3 F2 . 1.581(5) ?
P3 F3 . 1.587(5) ?
P3 F5 . 1.599(5) ?
P3 F1 . 1.598(5) ?
P3 F4 . 1.600(5) ?
P3 F6 . 1.609(5) ?
Cl1 C100 . 1.768(8) ?
Cl2 C100 . 1.770(8) ?
O2 C43 . 1.419(7) ?
O2 C40 . 1.435(8) ?
O1 C43 . 1.439(7) ?
O1 C41 . 1.437(7) ?
C31 C30 . 1.395(9) ?
C31 C32 . 1.402(9) ?
C31 H31 . 0.95 ?
N2 C13 . 1.344(8) ?
N2 C8 . 1.383(8) ?
C7 C9 . 1.351(10) ?
C7 C5 . 1.429(9) ?
C7 H7 . 0.95 ?
C6 N1 . 1.365(7) ?
C6 C5 . 1.409(8) ?
C6 C8 . 1.434(8) ?
C34 C33 . 1.395(8) ?
C34 C35 . 1.419(9) ?
C34 H34 . 0.95 ?
C43 C44 . 1.518(9) ?
C43 C45 . 1.539(9) ?
C28 C27 . 1.384(8) ?
C28 C29 . 1.400(8) ?
C28 H28 . 0.95 ?
N1 C2 . 1.343(8) ?
C29 C30 . 1.370(8) ?
C29 H29 . 0.95 ?
C20 C15 . 1.379(9) ?
C20 C19 . 1.382(9) ?
C20 H20 . 0.95 ?
C32 C27 . 1.398(8) ?
C32 H32 . 0.95 ?
C41 C40 . 1.540(8) ?
C41 C42 . 1.556(9) ?
C41 H41 . 1 ?
C40 C39 . 1.520(8) ?
C40 H40 . 1 ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C17 C16 . 1.387(9) ?
C17 C18 . 1.394(9) ?
C17 H17 . 0.95 ?
C33 C38 . 1.410(9) ?
C36 C35 . 1.381(10) ?
C36 C37 . 1.382(10) ?
C36 H36 . 0.95 ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C1 C2 . 1.491(9) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C16 C15 . 1.397(9) ?
C16 H16 . 0.95 ?
C14 C13 . 1.486(9) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C21 C26 . 1.393(8) ?
C21 C22 . 1.405(8) ?
C25 C24 . 1.391(9) ?
C25 C26 . 1.414(8) ?
C25 H25 . 0.95 ?
C35 H35 . 0.95 ?
C8 C10 . 1.404(9) ?
C19 C18 . 1.362(9) ?
C19 H19 . 0.95 ?
C26 H26 . 0.95 ?
C12 C11 . 1.352(9) ?
C12 C13 . 1.399(9) ?
C12 H12 . 0.95 ?
C2 C3 . 1.426(9) ?
C22 C23 . 1.405(9) ?
C22 H22 . 0.95 ?
C30 H30 . 0.95 ?
C3 C4 . 1.375(10) ?
C3 H3 . 0.95 ?
C24 C23 . 1.386(10) ?
C24 H24 . 0.95 ?
C11 C10 . 1.422(10) ?
C11 H11 . 0.95 ?
C5 C4 . 1.414(9) ?
C4 H4 . 0.95 ?
C38 C37 . 1.386(9) ?
C38 H38 . 0.95 ?
C10 C9 . 1.439(9) ?
C18 H18 . 0.95 ?
C23 H23 . 0.95 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C9 H9 . 0.95 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C37 H37 . 0.95 ?
C100 H10A . 0.99 ?
C100 H10B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.3(2) . . ?
N2 Cu1 P2 118.49(15) . . ?
N1 Cu1 P2 116.82(15) . . ?
N2 Cu1 P1 116.13(16) . . ?
N1 Cu1 P1 103.99(16) . . ?
P2 Cu1 P1 114.71(8) . . ?
C33 P2 C42 103.6(3) . . ?
C33 P2 C27 101.7(3) . . ?
C42 P2 C27 104.4(3) . . ?
C33 P2 Cu1 114.2(2) . . ?
C42 P2 Cu1 115.2(2) . . ?
C27 P2 Cu1 116.0(2) . . ?
C15 P1 C21 104.7(3) . . ?
C15 P1 C39 102.9(3) . . ?
C21 P1 C39 101.8(3) . . ?
C15 P1 Cu1 107.0(2) . . ?
C21 P1 Cu1 123.9(2) . . ?
C39 P1 Cu1 114.3(2) . . ?
F2 P3 F3 90.3(3) . . ?
F2 P3 F5 178.8(3) . . ?
F3 P3 F5 90.1(3) . . ?
F2 P3 F1 90.8(3) . . ?
F3 P3 F1 90.8(3) . . ?
F5 P3 F1 90.3(3) . . ?
F2 P3 F4 90.7(3) . . ?
F3 P3 F4 90.0(3) . . ?
F5 P3 F4 88.1(3) . . ?
F1 P3 F4 178.3(3) . . ?
F2 P3 F6 90.1(3) . . ?
F3 P3 F6 179.3(3) . . ?
F5 P3 F6 89.5(3) . . ?
F1 P3 F6 89.8(3) . . ?
F4 P3 F6 89.5(2) . . ?
C43 O2 C40 107.9(4) . . ?
C43 O1 C41 108.5(4) . . ?
C30 C31 C32 120.5(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C13 N2 C8 119.3(5) . . ?
C13 N2 Cu1 129.1(4) . . ?
C8 N2 Cu1 111.6(4) . . ?
C9 C7 C5 121.7(6) . . ?
C9 C7 H7 119.2 . . ?
C5 C7 H7 119.2 . . ?
N1 C6 C5 123.2(6) . . ?
N1 C6 C8 118.0(5) . . ?
C5 C6 C8 118.8(5) . . ?
C33 C34 C35 121.3(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
O2 C43 O1 106.6(5) . . ?
O2 C43 C44 108.6(5) . . ?
O1 C43 C44 110.4(5) . . ?
O2 C43 C45 109.8(5) . . ?
O1 C43 C45 108.0(5) . . ?
C44 C43 C45 113.1(5) . . ?
C27 C28 C29 121.4(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C2 N1 C6 118.8(5) . . ?
C2 N1 Cu1 129.4(4) . . ?
C6 N1 Cu1 111.6(4) . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C15 C20 C19 122.4(6) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C31 C32 C27 120.9(6) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C28 C27 C32 117.6(6) . . ?
C28 C27 P2 124.3(4) . . ?
C32 C27 P2 118.0(4) . . ?
O1 C41 C40 102.8(4) . . ?
O1 C41 C42 104.6(5) . . ?
C40 C41 C42 117.6(5) . . ?
O1 C41 H41 110.4 . . ?
C40 C41 H41 110.4 . . ?
C42 C41 H41 110.4 . . ?
O2 C40 C39 104.0(5) . . ?
O2 C40 C41 101.2(5) . . ?
C39 C40 C41 117.5(5) . . ?
O2 C40 H40 111.1 . . ?
C39 C40 H40 111.1 . . ?
C41 C40 H40 111.1 . . ?
C41 C42 P2 115.6(4) . . ?
C41 C42 H42A 108.4 . . ?
P2 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
P2 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C34 C33 C38 117.4(6) . . ?
C34 C33 P2 125.5(5) . . ?
C38 C33 P2 117.1(5) . . ?
C35 C36 C37 120.4(6) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C40 C39 P1 115.2(4) . . ?
C40 C39 H39A 108.5 . . ?
P1 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
P1 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C21 C22 118.6(5) . . ?
C26 C21 P1 119.0(4) . . ?
C22 C21 P1 122.3(5) . . ?
C24 C25 C26 119.3(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C36 C35 C34 119.2(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
N2 C8 C10 121.6(6) . . ?
N2 C8 C6 117.3(5) . . ?
C10 C8 C6 121.1(6) . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C26 C25 120.9(6) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C2 C3 120.8(6) . . ?
N1 C2 C1 117.7(6) . . ?
C3 C2 C1 121.5(6) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C29 C30 C31 118.7(6) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C4 C5 C6 117.4(6) . . ?
C4 C5 C7 123.3(6) . . ?
C6 C5 C7 119.3(6) . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C37 C38 C33 121.3(6) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C8 C10 C11 117.3(6) . . ?
C8 C10 C9 118.4(7) . . ?
C11 C10 C9 124.3(6) . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C20 C15 C16 117.7(6) . . ?
C20 C15 P1 118.1(5) . . ?
C16 C15 P1 124.0(5) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 C9 C10 120.7(7) . . ?
C7 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C13 C12 120.9(6) . . ?
N2 C13 C14 116.9(6) . . ?
C12 C13 C14 122.2(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
Cl1 C100 Cl2 111.3(4) . . ?
Cl1 C100 H10A 109.4 . . ?
Cl2 C100 H10A 109.4 . . ?
Cl1 C100 H10B 109.4 . . ?
Cl2 C100 H10B 109.4 . . ?
H10A C100 H10B 108 . . ?

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 P2 C33 -9.6(3) . . . . ?
N1 Cu1 P2 C33 -104.2(3) . . . . ?
P1 Cu1 P2 C33 133.7(2) . . . . ?
N2 Cu1 P2 C42 -129.4(3) . . . . ?
N1 Cu1 P2 C42 136.0(3) . . . . ?
P1 Cu1 P2 C42 13.9(2) . . . . ?
N2 Cu1 P2 C27 108.3(3) . . . . ?
N1 Cu1 P2 C27 13.6(3) . . . . ?
P1 Cu1 P2 C27 -108.5(2) . . . . ?
N2 Cu1 P1 C15 -74.0(3) . . . . ?
N1 Cu1 P1 C15 13.0(2) . . . . ?
P2 Cu1 P1 C15 141.8(2) . . . . ?
N2 Cu1 P1 C21 47.7(3) . . . . ?
N1 Cu1 P1 C21 134.8(3) . . . . ?
P2 Cu1 P1 C21 -96.4(2) . . . . ?
N2 Cu1 P1 C39 172.8(3) . . . . ?
N1 Cu1 P1 C39 -100.1(3) . . . . ?
P2 Cu1 P1 C39 28.7(2) . . . . ?
N1 Cu1 N2 C13 176.2(5) . . . . ?
P2 Cu1 N2 C13 60.4(5) . . . . ?
P1 Cu1 N2 C13 -82.4(5) . . . . ?
N1 Cu1 N2 C8 -4.0(4) . . . . ?
P2 Cu1 N2 C8 -119.8(4) . . . . ?
P1 Cu1 N2 C8 97.4(4) . . . . ?
C40 O2 C43 O1 21.0(6) . . . . ?
C40 O2 C43 C44 140.0(5) . . . . ?
C40 O2 C43 C45 -95.8(6) . . . . ?
C41 O1 C43 O2 2.5(6) . . . . ?
C41 O1 C43 C44 -115.3(6) . . . . ?
C41 O1 C43 C45 120.5(5) . . . . ?
C5 C6 N1 C2 0.4(8) . . . . ?
C8 C6 N1 C2 179.4(5) . . . . ?
C5 C6 N1 Cu1 175.9(4) . . . . ?
C8 C6 N1 Cu1 -5.1(6) . . . . ?
N2 Cu1 N1 C2 179.8(5) . . . . ?
P2 Cu1 N1 C2 -62.6(5) . . . . ?
P1 Cu1 N1 C2 64.9(5) . . . . ?
N2 Cu1 N1 C6 4.9(4) . . . . ?
P2 Cu1 N1 C6 122.5(4) . . . . ?
P1 Cu1 N1 C6 -110.0(4) . . . . ?
C27 C28 C29 C30 -1.4(9) . . . . ?
C30 C31 C32 C27 -1.4(9) . . . . ?
C29 C28 C27 C32 0.5(9) . . . . ?
C29 C28 C27 P2 179.4(5) . . . . ?
C31 C32 C27 C28 0.8(9) . . . . ?
C31 C32 C27 P2 -178.1(5) . . . . ?
C33 P2 C27 C28 -104.1(5) . . . . ?
C42 P2 C27 C28 3.4(6) . . . . ?
Cu1 P2 C27 C28 131.3(5) . . . . ?
C33 P2 C27 C32 74.7(5) . . . . ?
C42 P2 C27 C32 -177.7(5) . . . . ?
Cu1 P2 C27 C32 -49.8(5) . . . . ?
C43 O1 C41 C40 -22.8(6) . . . . ?
C43 O1 C41 C42 -146.2(5) . . . . ?
C43 O2 C40 C39 -156.4(5) . . . . ?
C43 O2 C40 C41 -34.1(6) . . . . ?
O1 C41 C40 O2 34.2(6) . . . . ?
C42 C41 C40 O2 148.5(5) . . . . ?
O1 C41 C40 C39 146.6(5) . . . . ?
C42 C41 C40 C39 -99.1(7) . . . . ?
O1 C41 C42 P2 -155.8(4) . . . . ?
C40 C41 C42 P2 91.0(6) . . . . ?
C33 P2 C42 C41 176.5(4) . . . . ?
C27 P2 C42 C41 70.4(5) . . . . ?
Cu1 P2 C42 C41 -58.0(5) . . . . ?
C35 C34 C33 C38 -0.4(9) . . . . ?
C35 C34 C33 P2 179.5(5) . . . . ?
C42 P2 C33 C34 -6.2(6) . . . . ?
C27 P2 C33 C34 101.9(5) . . . . ?
Cu1 P2 C33 C34 -132.3(5) . . . . ?
C42 P2 C33 C38 173.7(5) . . . . ?
C27 P2 C33 C38 -78.2(5) . . . . ?
Cu1 P2 C33 C38 47.6(5) . . . . ?
O2 C40 C39 P1 -162.2(4) . . . . ?
C41 C40 C39 P1 87.0(6) . . . . ?
C15 P1 C39 C40 -179.3(4) . . . . ?
C21 P1 C39 C40 72.4(5) . . . . ?
Cu1 P1 C39 C40 -63.6(5) . . . . ?
C18 C17 C16 C15 -1.6(9) . . . . ?
C15 P1 C21 C26 167.9(5) . . . . ?
C39 P1 C21 C26 -85.2(5) . . . . ?
Cu1 P1 C21 C26 45.2(5) . . . . ?
C15 P1 C21 C22 -14.6(6) . . . . ?
C39 P1 C21 C22 92.3(5) . . . . ?
Cu1 P1 C21 C22 -137.4(4) . . . . ?
C37 C36 C35 C34 -2.9(10) . . . . ?
C33 C34 C35 C36 1.8(9) . . . . ?
C13 N2 C8 C10 2.3(8) . . . . ?
Cu1 N2 C8 C10 -177.5(5) . . . . ?
C13 N2 C8 C6 -177.7(5) . . . . ?
Cu1 N2 C8 C6 2.5(6) . . . . ?
N1 C6 C8 N2 1.8(8) . . . . ?
C5 C6 C8 N2 -179.2(5) . . . . ?
N1 C6 C8 C10 -178.2(6) . . . . ?
C5 C6 C8 C10 0.9(8) . . . . ?
C15 C20 C19 C18 -0.1(9) . . . . ?
C22 C21 C26 C25 1.7(9) . . . . ?
P1 C21 C26 C25 179.3(4) . . . . ?
C24 C25 C26 C21 -0.3(9) . . . . ?
C6 N1 C2 C3 -3.5(8) . . . . ?
Cu1 N1 C2 C3 -178.2(4) . . . . ?
C6 N1 C2 C1 176.4(5) . . . . ?
Cu1 N1 C2 C1 1.8(8) . . . . ?
C26 C21 C22 C23 -2.2(9) . . . . ?
P1 C21 C22 C23 -179.7(5) . . . . ?
C28 C29 C30 C31 0.8(9) . . . . ?
C32 C31 C30 C29 0.6(9) . . . . ?
N1 C2 C3 C4 3.8(10) . . . . ?
C1 C2 C3 C4 -176.2(6) . . . . ?
C26 C25 C24 C23 -0.7(9) . . . . ?
C13 C12 C11 C10 0.4(10) . . . . ?
N1 C6 C5 C4 2.6(8) . . . . ?
C8 C6 C5 C4 -176.4(6) . . . . ?
N1 C6 C5 C7 -179.6(6) . . . . ?
C8 C6 C5 C7 1.4(8) . . . . ?
C9 C7 C5 C4 175.6(6) . . . . ?
C9 C7 C5 C6 -2.0(9) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
C6 C5 C4 C3 -2.4(9) . . . . ?
C7 C5 C4 C3 180.0(6) . . . . ?
C34 C33 C38 C37 0.1(9) . . . . ?
P2 C33 C38 C37 -179.8(5) . . . . ?
N2 C8 C10 C11 -2.8(9) . . . . ?
C6 C8 C10 C11 177.2(6) . . . . ?
N2 C8 C10 C9 177.6(6) . . . . ?
C6 C8 C10 C9 -2.5(9) . . . . ?
C12 C11 C10 C8 1.4(10) . . . . ?
C12 C11 C10 C9 -179.0(7) . . . . ?
C20 C19 C18 C17 -1.3(9) . . . . ?
C16 C17 C18 C19 2.1(9) . . . . ?
C25 C24 C23 C22 0.2(10) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C19 C20 C15 C16 0.7(9) . . . . ?
C19 C20 C15 P1 -175.4(5) . . . . ?
C17 C16 C15 C20 0.2(9) . . . . ?
C17 C16 C15 P1 176.0(5) . . . . ?
C21 P1 C15 C20 -82.0(5) . . . . ?
C39 P1 C15 C20 171.9(5) . . . . ?
Cu1 P1 C15 C20 51.1(5) . . . . ?
C21 P1 C15 C16 102.2(6) . . . . ?
C39 P1 C15 C16 -3.9(6) . . . . ?
Cu1 P1 C15 C16 -124.6(5) . . . . ?
C5 C7 C9 C10 0.4(10) . . . . ?
C8 C10 C9 C7 1.8(10) . . . . ?
C11 C10 C9 C7 -177.8(7) . . . . ?
C8 N2 C13 C12 -0.4(9) . . . . ?
Cu1 N2 C13 C12 179.4(4) . . . . ?
C8 N2 C13 C14 -178.9(5) . . . . ?
Cu1 N2 C13 C14 0.9(8) . . . . ?
C11 C12 C13 N2 -1.0(10) . . . . ?
C11 C12 C13 C14 177.4(6) . . . . ?
C33 C38 C37 C36 -1.3(10) . . . . ?
C35 C36 C37 C38 2.7(10) . . . . ?

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

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 1020905'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_auto

_audit_creation_date             2014-01-28T13:59:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C67 H52 Cu F6 N2 O2 P3'
_chemical_formula_analytical     ?
_chemical_formula_weight         1187.56
_chemical_absolute_configuration rm

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   P212121
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.3979(7)
_cell_length_b                   21.1386(11)
_cell_length_c                   25.6198(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6172.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8363
_cell_measurement_theta_min      3.0677
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9321
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            58699
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_reduction_process 'Lp corrections applied'

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             13882
_reflns_number_gt                12781
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2188
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_number_reflns         13882
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1474P)²+5.5307P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.53
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu01 0.12311(4) 0.01543(2) 0.661428(19) 0.03068(14) Uani d . 1 . . Cu
P1 0.17352(9) 0.10737(5) 0.69754(4) 0.0302(2) Uani d . 1 . . P
P2 0.26267(9) -0.05947(5) 0.65935(4) 0.0291(2) Uani d . 1 . . P
P3 0.1619(2) 0.05972(13) 0.38586(7) 0.0844(7) Uani d . 1 . . P
O1 0.5129(3) 0.10681(19) 0.7378(2) 0.0679(14) Uani d . 1 . . O
C11 -0.1743(4) 0.0328(2) 0.52643(15) 0.0322(8) Uani d . 1 . . C
N1 -0.0208(3) -0.03124(17) 0.69322(13) 0.0316(7) Uani d . 1 . . N
N2 0.0077(3) 0.02528(17) 0.60008(13) 0.0312(7) Uani d . 1 . . N
C4 -0.2171(4) -0.1083(2) 0.71543(17) 0.0336(9) Uani d . 1 . . C
C1 0.0651(4) -0.0506(3) 0.77934(17) 0.0415(10) Uani d . 1 . . C
H1A 0.1249 -0.0222 0.7651 0.062 Uiso calc R 1 . . H
H1B 0.101 -0.0914 0.788 0.062 Uiso calc R 1 . . H
H1C 0.0313 -0.0318 0.8109 0.062 Uiso calc R 1 . . H
F3 0.0623(5) 0.1016(3) 0.4047(2) 0.1062(18) Uani d . 1 . . F
C5 -0.2093(3) -0.0765(2) 0.66673(16) 0.0316(8) Uani d . 1 . . C
C10 -0.1892(4) -0.0054(2) 0.57249(16) 0.0328(8) Uani d . 1 . . C
C2 -0.0311(4) -0.0606(2) 0.73905(16) 0.0344(9) Uani d . 1 . . C
C21 -0.2719(4) 0.0397(2) 0.48809(16) 0.0352(9) Uani d . 1 . . C
C51 0.3320(4) 0.1239(2) 0.69795(19) 0.0380(9) Uani d . 1 . . C
H51A 0.3597 0.127 0.6614 0.046 Uiso calc R 1 . . H
H51B 0.3452 0.1655 0.7147 0.046 Uiso calc R 1 . . H
C6 -0.2994(4) -0.0774(2) 0.62763(18) 0.0366(9) Uani d . 1 . . C
H6 -0.3673 -0.1026 0.6331 0.044 Uiso calc R 1 . . H
C13 0.0216(4) 0.0580(2) 0.55596(16) 0.0354(9) Uani d . 1 . . C
C38 0.1733(5) 0.2331(2) 0.6554(2) 0.0433(10) Uani d . 1 . . C
H38 0.2536 0.2366 0.665 0.052 Uiso calc R 1 . . H
C12 -0.0694(4) 0.0622(2) 0.51911(16) 0.0361(9) Uani d . 1 . . C
H12 -0.0574 0.0862 0.4882 0.043 Uiso calc R 1 . . H
C52 0.4061(4) 0.0740(2) 0.72648(19) 0.0381(10) Uani d . 1 . . C
H52 0.3665 0.0603 0.7594 0.046 Uiso calc R 1 . . H
C14 0.1328(5) 0.0931(2) 0.54746(18) 0.0447(11) Uani d . 1 . . C
H14A 0.1867 0.0847 0.5765 0.067 Uiso calc R 1 . . H
H14B 0.1164 0.1386 0.5456 0.067 Uiso calc R 1 . . H
H14C 0.1688 0.0792 0.5147 0.067 Uiso calc R 1 . . H
C37 0.1163(6) 0.2834(2) 0.6305(2) 0.0501(12) Uani d . 1 . . C
H37 0.1593 0.3208 0.623 0.06 Uiso calc R 1 . . H
C39 0.3379(4) -0.0863(2) 0.60122(18) 0.0376(9) Uani d . 1 . . C
C3 -0.1282(4) -0.0995(2) 0.75057(16) 0.0357(9) Uani d . 1 . . C
H3 -0.132 -0.12 0.7835 0.043 Uiso calc R 1 . . H
C33 0.1108(4) 0.17769(19) 0.66592(17) 0.0347(8) Uani d . 1 . . C
C9 -0.2902(4) -0.0434(2) 0.58325(17) 0.0350(9) Uani d . 1 . . C
H9 -0.3523 -0.0447 0.5585 0.042 Uiso calc R 1 . . H
C7 -0.1087(3) -0.03955(19) 0.65757(15) 0.0300(7) Uani d . 1 . . C
C53 0.4495(3) 0.0160(2) 0.69533(19) 0.0363(9) Uani d . 1 . . C
H53 0.4539 0.0259 0.6572 0.044 Uiso calc R 1 . . H
C8 -0.0950(3) -0.0058(2) 0.60818(14) 0.0293(8) Uani d . 1 . . C
C34 -0.0082(5) 0.1736(2) 0.6507(2) 0.0454(11) Uani d . 1 . . C
H34 -0.0512 0.136 0.6573 0.054 Uiso calc R 1 . . H
C26 -0.2506(5) 0.0313(2) 0.43516(17) 0.0437(11) Uani d . 1 . . C
H26 -0.1739 0.0215 0.4231 0.052 Uiso calc R 1 . . H
C15 -0.3170(4) -0.1509(2) 0.72897(18) 0.0381(10) Uani d . 1 . . C
C44 0.4074(5) -0.1409(3) 0.6025(2) 0.0486(12) Uani d . 1 . . C
H44 0.4165 -0.163 0.6345 0.058 Uiso calc R 1 . . H
C16 -0.3760(4) -0.1430(2) 0.7761(2) 0.0437(10) Uani d . 1 . . C
H16 -0.3546 -0.1092 0.7986 0.052 Uiso calc R 1 . . H
C22 -0.3857(5) 0.0566(2) 0.50438(16) 0.0407(10) Uani d . 1 . . C
H22 -0.4006 0.0634 0.5404 0.049 Uiso calc R 1 . . H
C54 0.3848(4) -0.0458(2) 0.70456(16) 0.0335(8) Uani d . 1 . . C
H54A 0.3542 -0.0461 0.7407 0.04 Uiso calc R 1 . . H
H54B 0.4413 -0.0812 0.7013 0.04 Uiso calc R 1 . . H
C35 -0.0624(5) 0.2242(3) 0.6263(2) 0.0530(13) Uani d . 1 . . C
H35 -0.1422 0.2211 0.6159 0.064 Uiso calc R 1 . . H
C040 0.6081(4) 0.0648(2) 0.7357(3) 0.0531(14) Uani d . 1 . . C
C18 -0.4960(5) -0.2330(3) 0.7565(3) 0.0630(18) Uani d . 1 . . C
H18 -0.5579 -0.261 0.7654 0.076 Uiso calc R 1 . . H
C17 -0.4660(5) -0.1840(3) 0.7908(2) 0.0525(14) Uani d . 1 . . C
H17 -0.5058 -0.1789 0.8231 0.063 Uiso calc R 1 . . H
C102 0.9513(9) 0.3332(3) 0.4236(3) 0.073(2) Uani d . 1 . . C
C32 0.1935(5) 0.1396(3) 0.8044(2) 0.0547(13) Uani d . 1 . . C
H32 0.2723 0.1517 0.7975 0.066 Uiso calc R 1 . . H
C20 -0.3481(5) -0.2010(2) 0.6961(2) 0.0473(11) Uani d . 1 . . C
H20 -0.3074 -0.2073 0.6642 0.057 Uiso calc R 1 . . H
C28 0.0093(5) 0.1002(3) 0.7765(2) 0.0498(12) Uani d . 1 . . C
H28 -0.0394 0.0843 0.7495 0.06 Uiso calc R 1 . . H
C24 -0.4547(6) 0.0518(3) 0.41628(19) 0.0509(13) Uani d . 1 . . C
H24 -0.5174 0.0538 0.3919 0.061 Uiso calc R 1 . . H
C27 0.1259(4) 0.1170(2) 0.76474(17) 0.0354(9) Uani d . 1 . . C
C19 -0.4376(5) -0.2411(3) 0.7102(3) 0.0590(15) Uani d . 1 . . C
H19 -0.4593 -0.2747 0.6876 0.071 Uiso calc R 1 . . H
C50 0.1015(5) -0.1556(2) 0.6536(3) 0.0582(14) Uani d . 1 . . C
H50 0.081 -0.1346 0.6222 0.07 Uiso calc R 1 . . H
C36 0.0006(6) 0.2803(2) 0.6168(2) 0.0510(13) Uani d . 1 . . C
H36 -0.0368 0.3156 0.6011 0.061 Uiso calc R 1 . . H
C46 0.2281(6) -0.1641(3) 0.7278(3) 0.0580(15) Uani d . 1 . . C
H46 0.2953 -0.1508 0.7468 0.07 Uiso calc R 1 . . H
C29 -0.0361(6) 0.1060(3) 0.8258(2) 0.0635(16) Uani d . 1 . . C
H29 -0.1161 0.0961 0.8324 0.076 Uiso calc R 1 . . H
F4 0.2531(6) 0.0962(5) 0.4238(3) 0.146(3) Uani d . 1 . . F
C23 -0.4758(5) 0.0635(2) 0.4691(2) 0.0488(12) Uani d . 1 . . C
H23 -0.5515 0.0761 0.4805 0.059 Uiso calc R 1 . . H
C45 0.1957(4) -0.1333(2) 0.6822(2) 0.0421(10) Uani d . 1 . . C
C25 -0.3436(6) 0.0375(3) 0.39970(19) 0.0535(14) Uani d . 1 . . C
H25 -0.3292 0.0317 0.3635 0.064 Uiso calc R 1 . . H
C40 0.3256(8) -0.0544(3) 0.5536(2) 0.0663(18) Uani d . 1 . . C
H40 0.2771 -0.018 0.551 0.08 Uiso calc R 1 . . H
C43 0.4628(7) -0.1633(4) 0.5585(3) 0.0707(18) Uani d . 1 . . C
H43 0.5086 -0.2008 0.56 0.085 Uiso calc R 1 . . H
C49 0.0366(6) -0.2072(3) 0.6689(4) 0.084(3) Uani d . 1 . . C
H49 -0.0265 -0.2225 0.6482 0.101 Uiso calc R 1 . . H
F2 0.2009(8) 0.1125(7) 0.3438(3) 0.215(6) Uani d . 1 . . F
C30 0.0340(7) 0.1262(4) 0.8649(2) 0.0734(19) Uani d . 1 . . C
H30 0.0045 0.1273 0.8996 0.088 Uiso calc R 1 . . H
C41 0.3866(10) -0.0774(4) 0.5099(2) 0.088(3) Uani d . 1 . . C
H41 0.3822 -0.0548 0.478 0.106 Uiso calc R 1 . . H
F6 0.2626(10) 0.0141(5) 0.3713(5) 0.217(6) Uani d . 1 . . F
C31 0.1492(7) 0.1453(4) 0.8552(2) 0.074(2) Uani d . 1 . . C
H31 0.1966 0.162 0.8824 0.089 Uiso calc R 1 . . H
C103 0.8862(10) 0.2991(4) 0.4574(4) 0.095(3) Uani d . 1 . . C
C48 0.0673(10) -0.2367(4) 0.7167(5) 0.106(4) Uani d . 1 . . C
H48 0.0228 -0.2717 0.7289 0.127 Uiso calc R 1 . . H
C47 0.1600(9) -0.2154(3) 0.7454(4) 0.086(3) Uani d . 1 . . C
H47 0.1788 -0.2354 0.7775 0.103 Uiso calc R 1 . . H
C100 1.0707(11) 0.2524(5) 0.4617(4) 0.106(3) Uani d . 1 . . C
F5 0.1259(12) 0.0133(3) 0.4318(4) 0.189(5) Uani d . 1 . . F
C56 0.6519(12) 0.0513(5) 0.7898(5) 0.131(5) Uani d . 1 . . C
H56A 0.5887 0.0324 0.8105 0.196 Uiso calc R 1 . . H
H56B 0.6773 0.0909 0.8063 0.196 Uiso calc R 1 . . H
H56C 0.7182 0.0219 0.7881 0.196 Uiso calc R 1 . . H
C42 0.4509(10) -0.1305(4) 0.5120(3) 0.092(3) Uani d . 1 . . C
H42 0.4885 -0.1457 0.4814 0.11 Uiso calc R 1 . . H
F1 0.1004(19) 0.0331(10) 0.3434(5) 0.345(11) Uani d . 1 . . F
C104 0.9484(11) 0.2351(4) 0.4667(4) 0.094(3) Uani d . 1 . . C
C55 0.7025(8) 0.0914(4) 0.7049(5) 0.108(4) Uani d . 1 . . C
H55A 0.674 0.1005 0.6695 0.161 Uiso calc R 1 . . H
H55B 0.7674 0.0611 0.703 0.161 Uiso calc R 1 . . H
H55C 0.7298 0.1307 0.7212 0.161 Uiso calc R 1 . . H
C101 1.0618(15) 0.3017(5) 0.4157(4) 0.122(5) Uani d . 1 . . C
O2 0.5645(3) 0.00578(18) 0.71654(18) 0.0557(10) Uani d . 1 . . O
C200 0.7339(14) 0.1430(7) 0.9111(6) 0.133(4) Uiso d . 1 . . C
C201 0.729(2) 0.2054(12) 0.9012(9) 0.207(8) Uiso d . 1 . . C
C203 0.733(3) 0.1952(19) 0.9980(15) 0.295(14) Uiso d . 1 . . C
C204 0.747(2) 0.1327(12) 0.9670(10) 0.212(9) Uiso d . 1 . . C
C202 0.810(3) 0.2456(16) 0.9497(15) 0.290(15) Uiso d . 1 . . C



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu01 N2 . 2.060(3) ?
Cu01 N1 . 2.080(4) ?
Cu01 P1 . 2.2279(12) ?
Cu01 P2 . 2.2449(11) ?
P1 C27 . 1.817(4) ?
P1 C33 . 1.838(4) ?
P1 C51 . 1.840(5) ?
P2 C39 . 1.810(5) ?
P2 C45 . 1.833(5) ?
P2 C54 . 1.834(4) ?
P3 F1 . 1.412(10) ?
P3 F3 . 1.519(5) ?
P3 F6 . 1.544(8) ?
P3 F5 . 1.587(8) ?
P3 F2 . 1.613(10) ?
P3 F4 . 1.619(8) ?
O1 C040 . 1.404(6) ?
O1 C52 . 1.432(6) ?
C11 C12 . 1.361(7) ?
C11 C10 . 1.440(5) ?
C11 C21 . 1.491(6) ?
N1 C2 . 1.333(5) ?
N1 C7 . 1.367(5) ?
N2 C13 . 1.335(5) ?
N2 C8 . 1.358(5) ?
C4 C3 . 1.368(6) ?
C4 C5 . 1.421(6) ?
C4 C15 . 1.492(6) ?
C1 C2 . 1.521(6) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C5 C7 . 1.407(6) ?
C5 C6 . 1.435(6) ?
C10 C8 . 1.411(6) ?
C10 C9 . 1.429(6) ?
C2 C3 . 1.410(6) ?
C21 C26 . 1.389(6) ?
C21 C22 . 1.409(7) ?
C51 C52 . 1.537(6) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C6 C9 . 1.349(6) ?
C6 H6 . 0.95 ?
C13 C12 . 1.406(6) ?
C13 C14 . 1.484(7) ?
C38 C33 . 1.397(6) ?
C38 C37 . 1.400(7) ?
C38 H38 . 0.95 ?
C12 H12 . 0.95 ?
C52 C53 . 1.544(6) ?
C52 H52 . 1 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C37 C36 . 1.366(9) ?
C37 H37 . 0.95 ?
C39 C40 . 1.400(7) ?
C39 C44 . 1.400(7) ?
C3 H3 . 0.95 ?
C33 C34 . 1.413(7) ?
C9 H9 . 0.95 ?
C7 C8 . 1.461(5) ?
C53 O2 . 1.435(5) ?
C53 C54 . 1.520(6) ?
C53 H53 . 1 ?
C34 C35 . 1.385(7) ?
C34 H34 . 0.95 ?
C26 C25 . 1.402(7) ?
C26 H26 . 0.95 ?
C15 C16 . 1.393(7) ?
C15 C20 . 1.397(8) ?
C44 C43 . 1.375(8) ?
C44 H44 . 0.95 ?
C16 C17 . 1.395(7) ?
C16 H16 . 0.95 ?
C22 C23 . 1.376(6) ?
C22 H22 . 0.95 ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C35 C36 . 1.407(9) ?
C35 H35 . 0.95 ?
C040 O2 . 1.429(6) ?
C040 C55 . 1.448(11) ?
C040 C56 . 1.502(12) ?
C18 C19 . 1.371(10) ?
C18 C17 . 1.400(10) ?
C18 H18 . 0.95 ?
C17 H17 . 0.95 ?
C102 C103 . 1.351(14) ?
C102 C101 . 1.438(17) ?
C32 C27 . 1.362(7) ?
C32 C31 . 1.401(8) ?
C32 H32 . 0.95 ?
C20 C19 . 1.375(8) ?
C20 H20 . 0.95 ?
C28 C29 . 1.371(8) ?
C28 C27 . 1.409(7) ?
C28 H28 . 0.95 ?
C24 C25 . 1.370(9) ?
C24 C23 . 1.395(8) ?
C24 H24 . 0.95 ?
C19 H19 . 0.95 ?
C50 C49 . 1.375(8) ?
C50 C45 . 1.384(8) ?
C50 H50 . 0.95 ?
C36 H36 . 0.95 ?
C46 C45 . 1.386(8) ?
C46 C47 . 1.409(9) ?
C46 H46 . 0.95 ?
C29 C30 . 1.350(11) ?
C29 H29 . 0.95 ?
C23 H23 . 0.95 ?
C25 H25 . 0.95 ?
C40 C41 . 1.405(9) ?
C40 H40 . 0.95 ?
C43 C42 . 1.385(11) ?
C43 H43 . 0.95 ?
C49 C48 . 1.419(15) ?
C49 H49 . 0.95 ?
C30 C31 . 1.397(12) ?
C30 H30 . 0.95 ?
C41 C42 . 1.340(12) ?
C41 H41 . 0.95 ?
C31 H31 . 0.95 ?
C103 C104 . 1.545(11) ?
C48 C47 . 1.363(15) ?
C48 H48 . 0.95 ?
C47 H47 . 0.95 ?
C100 C104 . 1.447(17) ?
C100 C101 . 1.576(15) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C42 H42 . 0.95 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C200 C201 . 1.35(2) ?
C200 C204 . 1.46(2) ?
C201 C202 . 1.76(4) ?
C203 C204 . 1.55(4) ?
C203 C202 . 1.85(4) ?

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 Cu01 N1 80.97(13) . . ?
N2 Cu01 P1 113.16(10) . . ?
N1 Cu01 P1 117.03(11) . . ?
N2 Cu01 P2 120.38(11) . . ?
N1 Cu01 P2 103.51(10) . . ?
P1 Cu01 P2 116.25(4) . . ?
C27 P1 C33 102.16(19) . . ?
C27 P1 C51 105.5(2) . . ?
C33 P1 C51 103.4(2) . . ?
C27 P1 Cu01 114.48(16) . . ?
C33 P1 Cu01 114.97(15) . . ?
C51 P1 Cu01 114.92(15) . . ?
C39 P2 C45 101.2(2) . . ?
C39 P2 C54 102.1(2) . . ?
C45 P2 C54 104.3(2) . . ?
C39 P2 Cu01 125.18(16) . . ?
C45 P2 Cu01 107.32(16) . . ?
C54 P2 Cu01 114.34(14) . . ?
F1 P3 F3 96.1(9) . . ?
F1 P3 F6 86.3(9) . . ?
F3 P3 F6 175.0(5) . . ?
F1 P3 F5 101.4(11) . . ?
F3 P3 F5 86.0(4) . . ?
F6 P3 F5 89.2(5) . . ?
F1 P3 F2 84.1(10) . . ?
F3 P3 F2 90.9(4) . . ?
F6 P3 F2 93.8(5) . . ?
F5 P3 F2 173.9(7) . . ?
F1 P3 F4 166.3(10) . . ?
F3 P3 F4 90.7(4) . . ?
F6 P3 F4 88.0(7) . . ?
F5 P3 F4 90.9(6) . . ?
F2 P3 F4 83.9(6) . . ?
C040 O1 C52 110.0(4) . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C21 121.3(4) . . ?
C10 C11 C21 120.4(4) . . ?
C2 N1 C7 117.7(4) . . ?
C2 N1 Cu01 129.4(3) . . ?
C7 N1 Cu01 112.2(3) . . ?
C13 N2 C8 118.9(4) . . ?
C13 N2 Cu01 128.5(3) . . ?
C8 N2 Cu01 112.6(2) . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C15 119.6(4) . . ?
C5 C4 C15 122.5(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C5 C4 117.4(4) . . ?
C7 C5 C6 118.3(4) . . ?
C4 C5 C6 124.2(4) . . ?
C8 C10 C9 119.0(4) . . ?
C8 C10 C11 116.4(4) . . ?
C9 C10 C11 124.6(4) . . ?
N1 C2 C3 121.7(4) . . ?
N1 C2 C1 118.0(4) . . ?
C3 C2 C1 120.3(4) . . ?
C26 C21 C22 118.8(4) . . ?
C26 C21 C11 120.0(4) . . ?
C22 C21 C11 121.1(4) . . ?
C52 C51 P1 114.3(3) . . ?
C52 C51 H51A 108.7 . . ?
P1 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
P1 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C9 C6 C5 121.7(4) . . ?
C9 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N2 C13 C12 120.9(4) . . ?
N2 C13 C14 119.0(4) . . ?
C12 C13 C14 120.0(4) . . ?
C33 C38 C37 119.2(5) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
O1 C52 C51 103.3(4) . . ?
O1 C52 C53 102.5(3) . . ?
C51 C52 C53 118.4(4) . . ?
O1 C52 H52 110.6 . . ?
C51 C52 H52 110.6 . . ?
C53 C52 H52 110.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C37 C38 121.9(5) . . ?
C36 C37 H37 119 . . ?
C38 C37 H37 119 . . ?
C40 C39 C44 118.2(5) . . ?
C40 C39 P2 121.2(4) . . ?
C44 C39 P2 120.5(4) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C38 C33 C34 119.2(4) . . ?
C38 C33 P1 124.3(4) . . ?
C34 C33 P1 116.5(3) . . ?
C6 C9 C10 121.6(4) . . ?
C6 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N1 C7 C5 123.9(4) . . ?
N1 C7 C8 116.0(4) . . ?
C5 C7 C8 120.2(4) . . ?
O2 C53 C54 104.7(4) . . ?
O2 C53 C52 102.5(3) . . ?
C54 C53 C52 116.5(4) . . ?
O2 C53 H53 110.8 . . ?
C54 C53 H53 110.8 . . ?
C52 C53 H53 110.8 . . ?
N2 C8 C10 123.7(3) . . ?
N2 C8 C7 117.4(3) . . ?
C10 C8 C7 118.9(4) . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C21 C26 C25 119.3(5) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C16 C15 C20 119.4(5) . . ?
C16 C15 C4 119.8(5) . . ?
C20 C15 C4 120.7(4) . . ?
C43 C44 C39 121.7(6) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C53 C54 P2 113.9(3) . . ?
C53 C54 H54A 108.8 . . ?
P2 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
P2 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120 . . ?
C36 C35 H35 120 . . ?
O1 C040 O2 107.3(4) . . ?
O1 C040 C55 110.4(6) . . ?
O2 C040 C55 114.3(6) . . ?
O1 C040 C56 109.9(6) . . ?
O2 C040 C56 105.5(6) . . ?
C55 C040 C56 109.3(9) . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C16 C17 C18 118.1(5) . . ?
C16 C17 H17 121 . . ?
C18 C17 H17 121 . . ?
C103 C102 C101 108.9(7) . . ?
C27 C32 C31 121.3(6) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C19 C20 C15 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C29 C28 C27 122.1(6) . . ?
C29 C28 H28 119 . . ?
C27 C28 H28 119 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C32 C27 C28 117.5(5) . . ?
C32 C27 P1 125.3(4) . . ?
C28 C27 P1 117.2(4) . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C49 C50 C45 122.6(7) . . ?
C49 C50 H50 118.7 . . ?
C45 C50 H50 118.7 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C45 C46 C47 119.0(7) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C50 C45 C46 119.5(5) . . ?
C50 C45 P2 116.4(4) . . ?
C46 C45 P2 123.9(4) . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C39 C40 C41 118.5(6) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C44 C43 C42 119.1(7) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C50 C49 C48 117.5(8) . . ?
C50 C49 H49 121.3 . . ?
C48 C49 H49 121.3 . . ?
C29 C30 C31 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C42 C41 C40 121.9(7) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C30 C31 C32 118.7(6) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C102 C103 C104 108.3(9) . . ?
C47 C48 C49 120.7(6) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C48 C47 C46 120.6(8) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C104 C100 C101 99.8(9) . . ?
C040 C56 H56A 109.5 . . ?
C040 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C040 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C41 C42 C43 120.5(6) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C100 C104 C103 102.0(9) . . ?
C040 C55 H55A 109.5 . . ?
C040 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C040 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C102 C101 C100 105.0(9) . . ?
C040 O2 C53 108.4(3) . . ?
C201 C200 C204 109.7(19) . . ?
C200 C201 C202 109(2) . . ?
C204 C203 C202 96(3) . . ?
C200 C204 C203 111(2) . . ?
C201 C202 C203 87(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu01 P1 C27 115.31(19) . . . . ?
N1 Cu01 P1 C27 23.79(19) . . . . ?
P2 Cu01 P1 C27 -99.17(16) . . . . ?
N2 Cu01 P1 C33 -2.6(2) . . . . ?
N1 Cu01 P1 C33 -94.08(19) . . . . ?
P2 Cu01 P1 C33 142.97(17) . . . . ?
N2 Cu01 P1 C51 -122.4(2) . . . . ?
N1 Cu01 P1 C51 146.1(2) . . . . ?
P2 Cu01 P1 C51 23.15(19) . . . . ?
N2 Cu01 P2 C39 33.9(2) . . . . ?
N1 Cu01 P2 C39 121.3(2) . . . . ?
P1 Cu01 P2 C39 -108.96(18) . . . . ?
N2 Cu01 P2 C45 -84.0(2) . . . . ?
N1 Cu01 P2 C45 3.4(2) . . . . ?
P1 Cu01 P2 C45 133.12(19) . . . . ?
N2 Cu01 P2 C54 160.81(19) . . . . ?
N1 Cu01 P2 C54 -111.84(18) . . . . ?
P1 Cu01 P2 C54 17.92(16) . . . . ?
N2 Cu01 N1 C2 177.7(4) . . . . ?
P1 Cu01 N1 C2 -70.8(4) . . . . ?
P2 Cu01 N1 C2 58.5(4) . . . . ?
N2 Cu01 N1 C7 8.1(3) . . . . ?
P1 Cu01 N1 C7 119.6(3) . . . . ?
P2 Cu01 N1 C7 -111.1(3) . . . . ?
N1 Cu01 N2 C13 174.1(4) . . . . ?
P1 Cu01 N2 C13 58.5(4) . . . . ?
P2 Cu01 N2 C13 -85.5(4) . . . . ?
N1 Cu01 N2 C8 -4.8(3) . . . . ?
P1 Cu01 N2 C8 -120.4(3) . . . . ?
P2 Cu01 N2 C8 95.6(3) . . . . ?
C3 C4 C5 C7 1.9(6) . . . . ?
C15 C4 C5 C7 -177.5(4) . . . . ?
C3 C4 C5 C6 -175.3(4) . . . . ?
C15 C4 C5 C6 5.4(7) . . . . ?
C12 C11 C10 C8 3.9(6) . . . . ?
C21 C11 C10 C8 -176.0(4) . . . . ?
C12 C11 C10 C9 -174.4(4) . . . . ?
C21 C11 C10 C9 5.7(6) . . . . ?
C7 N1 C2 C3 0.7(6) . . . . ?
Cu01 N1 C2 C3 -168.4(3) . . . . ?
C7 N1 C2 C1 -178.9(4) . . . . ?
Cu01 N1 C2 C1 12.0(6) . . . . ?
C12 C11 C21 C26 48.4(6) . . . . ?
C10 C11 C21 C26 -131.7(5) . . . . ?
C12 C11 C21 C22 -129.5(5) . . . . ?
C10 C11 C21 C22 50.4(6) . . . . ?
C27 P1 C51 C52 68.7(4) . . . . ?
C33 P1 C51 C52 175.6(3) . . . . ?
Cu01 P1 C51 C52 -58.4(4) . . . . ?
C7 C5 C6 C9 -0.9(7) . . . . ?
C4 C5 C6 C9 176.2(4) . . . . ?
C8 N2 C13 C12 2.1(6) . . . . ?
Cu01 N2 C13 C12 -176.8(3) . . . . ?
C8 N2 C13 C14 178.8(4) . . . . ?
Cu01 N2 C13 C14 0.0(6) . . . . ?
C10 C11 C12 C13 -2.4(7) . . . . ?
C21 C11 C12 C13 177.5(4) . . . . ?
N2 C13 C12 C11 -0.7(7) . . . . ?
C14 C13 C12 C11 -177.4(4) . . . . ?
C040 O1 C52 C51 -146.4(5) . . . . ?
C040 O1 C52 C53 -22.8(6) . . . . ?
P1 C51 C52 O1 -160.0(3) . . . . ?
P1 C51 C52 C53 87.5(5) . . . . ?
C33 C38 C37 C36 0.9(8) . . . . ?
C45 P2 C39 C40 130.6(5) . . . . ?
C54 P2 C39 C40 -121.9(5) . . . . ?
Cu01 P2 C39 C40 9.9(5) . . . . ?
C45 P2 C39 C44 -47.4(4) . . . . ?
C54 P2 C39 C44 60.0(4) . . . . ?
Cu01 P2 C39 C44 -168.1(3) . . . . ?
C5 C4 C3 C2 -0.5(7) . . . . ?
C15 C4 C3 C2 178.8(4) . . . . ?
N1 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
C37 C38 C33 C34 0.6(7) . . . . ?
C37 C38 C33 P1 179.3(4) . . . . ?
C27 P1 C33 C38 98.7(4) . . . . ?
C51 P1 C33 C38 -10.7(4) . . . . ?
Cu01 P1 C33 C38 -136.7(4) . . . . ?
C27 P1 C33 C34 -82.6(4) . . . . ?
C51 P1 C33 C34 168.1(4) . . . . ?
Cu01 P1 C33 C34 42.0(4) . . . . ?
C5 C6 C9 C10 1.0(7) . . . . ?
C8 C10 C9 C6 2.8(7) . . . . ?
C11 C10 C9 C6 -179.0(4) . . . . ?
C2 N1 C7 C5 0.8(6) . . . . ?
Cu01 N1 C7 C5 171.7(3) . . . . ?
C2 N1 C7 C8 179.0(4) . . . . ?
Cu01 N1 C7 C8 -10.0(4) . . . . ?
C4 C5 C7 N1 -2.1(6) . . . . ?
C6 C5 C7 N1 175.2(4) . . . . ?
C4 C5 C7 C8 179.7(4) . . . . ?
C6 C5 C7 C8 -3.0(6) . . . . ?
O1 C52 C53 O2 29.7(5) . . . . ?
C51 C52 C53 O2 142.6(4) . . . . ?
O1 C52 C53 C54 143.4(4) . . . . ?
C51 C52 C53 C54 -103.7(5) . . . . ?
C13 N2 C8 C10 -0.3(6) . . . . ?
Cu01 N2 C8 C10 178.7(3) . . . . ?
C13 N2 C8 C7 -178.1(4) . . . . ?
Cu01 N2 C8 C7 0.9(5) . . . . ?
C9 C10 C8 N2 175.7(4) . . . . ?
C11 C10 C8 N2 -2.7(6) . . . . ?
C9 C10 C8 C7 -6.5(6) . . . . ?
C11 C10 C8 C7 175.1(4) . . . . ?
N1 C7 C8 N2 6.3(6) . . . . ?
C5 C7 C8 N2 -175.3(4) . . . . ?
N1 C7 C8 C10 -171.7(4) . . . . ?
C5 C7 C8 C10 6.7(6) . . . . ?
C38 C33 C34 C35 -0.7(8) . . . . ?
P1 C33 C34 C35 -179.5(4) . . . . ?
C22 C21 C26 C25 -2.5(7) . . . . ?
C11 C21 C26 C25 179.5(4) . . . . ?
C3 C4 C15 C16 50.9(6) . . . . ?
C5 C4 C15 C16 -129.7(5) . . . . ?
C3 C4 C15 C20 -125.6(5) . . . . ?
C5 C4 C15 C20 53.7(6) . . . . ?
C40 C39 C44 C43 0.0(8) . . . . ?
P2 C39 C44 C43 178.1(5) . . . . ?
C20 C15 C16 C17 -0.4(7) . . . . ?
C4 C15 C16 C17 -177.0(4) . . . . ?
C26 C21 C22 C23 1.5(8) . . . . ?
C11 C21 C22 C23 179.5(4) . . . . ?
O2 C53 C54 P2 -155.7(3) . . . . ?
C52 C53 C54 P2 91.9(4) . . . . ?
C39 P2 C54 C53 78.8(3) . . . . ?
C45 P2 C54 C53 -176.1(3) . . . . ?
Cu01 P2 C54 C53 -59.2(3) . . . . ?
C33 C34 C35 C36 -0.6(8) . . . . ?
C52 O1 C040 O2 6.9(7) . . . . ?
C52 O1 C040 C55 132.1(7) . . . . ?
C52 O1 C040 C56 -107.3(7) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C19 C18 C17 C16 1.0(8) . . . . ?
C16 C15 C20 C19 1.1(7) . . . . ?
C4 C15 C20 C19 177.7(4) . . . . ?
C31 C32 C27 C28 0.6(9) . . . . ?
C31 C32 C27 P1 -179.9(5) . . . . ?
C29 C28 C27 C32 0.1(8) . . . . ?
C29 C28 C27 P1 -179.4(5) . . . . ?
C33 P1 C27 C32 -100.4(5) . . . . ?
C51 P1 C27 C32 7.4(5) . . . . ?
Cu01 P1 C27 C32 134.7(4) . . . . ?
C33 P1 C27 C28 79.1(4) . . . . ?
C51 P1 C27 C28 -173.2(4) . . . . ?
Cu01 P1 C27 C28 -45.8(4) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C15 C20 C19 C18 -0.8(8) . . . . ?
C38 C37 C36 C35 -2.2(8) . . . . ?
C34 C35 C36 C37 2.0(8) . . . . ?
C27 C28 C29 C30 -2.7(10) . . . . ?
C21 C22 C23 C24 1.8(8) . . . . ?
C25 C24 C23 C22 -4.0(9) . . . . ?
C49 C50 C45 C46 1.0(9) . . . . ?
C49 C50 C45 P2 -174.1(5) . . . . ?
C47 C46 C45 C50 -3.6(9) . . . . ?
C47 C46 C45 P2 171.1(5) . . . . ?
C39 P2 C45 C50 -72.7(4) . . . . ?
C54 P2 C45 C50 -178.4(4) . . . . ?
Cu01 P2 C45 C50 59.9(4) . . . . ?
C39 P2 C45 C46 112.5(5) . . . . ?
C54 P2 C45 C46 6.8(5) . . . . ?
Cu01 P2 C45 C46 -114.9(4) . . . . ?
C23 C24 C25 C26 3.1(9) . . . . ?
C21 C26 C25 C24 0.2(8) . . . . ?
C44 C39 C40 C41 -2.1(10) . . . . ?
P2 C39 C40 C41 179.8(6) . . . . ?
C39 C44 C43 C42 0.9(11) . . . . ?
C45 C50 C49 C48 1.6(10) . . . . ?
C28 C29 C30 C31 4.7(12) . . . . ?
C39 C40 C41 C42 3.4(14) . . . . ?
C29 C30 C31 C32 -4.0(12) . . . . ?
C27 C32 C31 C30 1.3(11) . . . . ?
C101 C102 C103 C104 -9.2(9) . . . . ?
C50 C49 C48 C47 -1.8(12) . . . . ?
C49 C48 C47 C46 -0.8(13) . . . . ?
C45 C46 C47 C48 3.5(11) . . . . ?
C40 C41 C42 C43 -2.5(16) . . . . ?
C44 C43 C42 C41 0.3(14) . . . . ?
C101 C100 C104 C103 -38.1(9) . . . . ?
C102 C103 C104 C100 32.1(10) . . . . ?
C103 C102 C101 C100 -15.4(9) . . . . ?
C104 C100 C101 C102 34.7(10) . . . . ?
O1 C040 O2 C53 13.7(7) . . . . ?
C55 C040 O2 C53 -109.1(7) . . . . ?
C56 C040 O2 C53 130.8(7) . . . . ?
C54 C53 O2 C040 -148.9(4) . . . . ?
C52 C53 O2 C040 -26.8(6) . . . . ?
C204 C200 C201 C202 29(3) . . . . ?
C201 C200 C204 C203 9(3) . . . . ?
C202 C203 C204 C200 -38(3) . . . . ?
C200 C201 C202 C203 -46(3) . . . . ?
C204 C203 C202 C201 44(2) . . . . ?

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

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1020906'
