# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

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

data_auto
_database_code_depnum_ccdc_archive 'CCDC 1522412'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-01-22 downloaded from the CCDC.
;

_audit_creation_date             2016-09-16T14:55:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C46 H29 Cu F26 N2 O P3'
_chemical_formula_weight         1276.17

#------------------ UNIT CELL INFORMATION -----------------------------------#

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

_cell_length_a                   11.624(14)
_cell_length_b                   11.849(14)
_cell_length_c                   19.35(2)
_cell_angle_alpha                102.324(11)
_cell_angle_beta                 103.240(11)
_cell_angle_gamma                103.489(11)
_cell_volume                     2420(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4617
_cell_measurement_theta_min      2.9999
_cell_measurement_theta_max      27.4835

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

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_T_max  1

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

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      123
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            22349
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.965
_reflns_number_total             10359
_reflns_number_gt                4986
_reflns_threshold_expression     >2sigma(I)

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

_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)'

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

_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)+(0.1839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10359
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1095
_refine_ls_wR_factor_ref         0.3289
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.036
_refine_diff_density_max         3.932
_refine_diff_density_min         -1.139

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu1 Cu 0.85569(9) 0.21013(8) 0.22514(5) 0.0285(3) Uani 1 d . . .
P1 P 1.00397(19) 0.39271(18) 0.25264(11) 0.0275(5) Uani 1 d . . .
P2 P 0.9006(2) 0.21363(18) 0.34440(11) 0.0288(5) Uani 1 d . . .
P3 P 0.3168(2) 0.2220(2) 0.29052(13) 0.0400(6) Uani 1 d . . .
F5 F 1.0636(4) 0.2520(4) 0.1209(3) 0.0400(12) Uani 1 d . . .
F11 F 0.8424(4) 0.3594(4) 0.4874(3) 0.0409(12) Uani 1 d . . .
F15 F 0.6908(5) -0.0068(4) 0.2936(3) 0.0468(13) Uani 1 d . . .
F6 F 0.9972(4) 0.6324(4) 0.3686(3) 0.0372(11) Uani 1 d . . .
F7 F 0.8567(5) 0.7758(5) 0.3388(3) 0.0455(13) Uani 1 d . . .
F10 F 0.8470(5) 0.4045(4) 0.1153(2) 0.0398(12) Uani 1 d . . .
F24 F 0.1691(5) 0.2032(5) 0.2692(3) 0.0488(13) Uani 1 d . . .
F16 F 1.0487(5) 0.2290(5) 0.5047(3) 0.0498(14) Uani 1 d . . .
F12 F 0.6391(5) 0.2991(5) 0.5297(3) 0.0518(14) Uani 1 d . . .
F1 F 1.2051(5) 0.6389(4) 0.2954(3) 0.0415(12) Uani 1 d . . .
F9 F 0.7097(5) 0.5550(5) 0.0866(3) 0.0532(15) Uani 1 d . . .
F4 F 1.2340(5) 0.3255(4) 0.0547(3) 0.0479(13) Uani 1 d . . .
F20 F 0.9503(5) -0.0037(4) 0.2553(3) 0.0449(13) Uani 1 d . . .
F18 F 1.2266(5) -0.0815(5) 0.4440(3) 0.0509(14) Uani 1 d . . .
F3 F 1.3926(5) 0.5530(5) 0.1081(3) 0.0611(16) Uani 1 d . . .
F19 F 1.1028(5) -0.1289(5) 0.2988(3) 0.0523(14) Uani 1 d . . .
F8 F 0.7165(5) 0.7416(5) 0.1988(3) 0.0587(16) Uani 1 d . . .
F2 F 1.3758(5) 0.7114(4) 0.2276(3) 0.0567(16) Uani 1 d . . .
F25 F 0.3402(5) 0.3659(5) 0.3059(3) 0.0596(16) Uani 1 d . . .
F13 F 0.4600(5) 0.0858(5) 0.4573(3) 0.0540(15) Uani 1 d . . .
F17 F 1.2025(6) 0.0999(5) 0.5471(3) 0.0614(17) Uani 1 d . . .
F14 F 0.4865(5) -0.0680(5) 0.3393(3) 0.0602(16) Uani 1 d . . .
F26 F 0.3085(6) 0.2119(5) 0.2047(3) 0.0548(15) Uani 1 d . . .
F22 F 0.2929(7) 0.0796(5) 0.2751(4) 0.0708(19) Uani 1 d . . .
F23 F 0.3197(6) 0.2327(6) 0.3747(3) 0.0693(18) Uani 1 d . . .
C17 C 0.6518(8) 0.2261(8) 0.4711(4) 0.035(2) Uani 1 d . . .
N1 N 0.8231(6) 0.0919(5) 0.1231(3) 0.0249(14) Uani 1 d . . .
F21 F 0.4644(6) 0.2441(7) 0.3116(4) 0.0732(19) Uani 1 d . . .
O100 O 0.7297(7) 0.5043(7) 0.3670(4) 0.0583(19) Uani 1 d . . .
C32 C 0.5305(8) 0.3275(8) 0.1535(5) 0.041(2) Uani 1 d . . .
H32 H 0.4869 0.3781 0.1738 0.049 Uiso 1 calc R . .
C9 C 0.8560(8) 0.6850(8) 0.2836(5) 0.0352(19) Uani 1 d . . .
C13 C 0.7734(7) 0.1810(7) 0.3874(4) 0.0292(18) Uani 1 d . . .
C5 C 1.2276(7) 0.4004(8) 0.1145(4) 0.0322(18) Uani 1 d . . .
N2 N 0.6915(6) 0.2326(6) 0.1731(3) 0.0284(15) Uani 1 d . . .
C34 C 0.7005(7) 0.0516(7) -0.0060(4) 0.0296(18) Uani 1 d . . .
C27 C 0.8871(7) 0.0222(7) 0.0992(4) 0.0287(17) Uani 1 d . . .
H27 H 0.9532 0.0125 0.1344 0.034 Uiso 1 calc R . .
C19 C 0.9979(7) 0.1222(7) 0.3786(4) 0.0273(17) Uani 1 d . . .
C3 C 1.2983(8) 0.5970(8) 0.2014(5) 0.040(2) Uani 1 d . . .
C8 C 0.9263(7) 0.6078(7) 0.2974(4) 0.0333(19) Uani 1 d . . .
C35 C 0.5644(7) 0.2037(7) 0.0468(4) 0.0250(16) Uani 1 d . . .
C29 C 0.8627(7) -0.0387(7) 0.0241(5) 0.0324(18) Uani 1 d . . .
H29 H 0.9103 -0.0896 0.0096 0.039 Uiso 1 calc R . .
C18 C 0.7537(7) 0.2539(7) 0.4469(4) 0.0327(19) Uani 1 d . . .
C38 C 0.5386(7) 0.1504(7) -0.0321(4) 0.0308(18) Uani 1 d . . .
C24 C 1.0639(8) 0.1427(7) 0.4520(5) 0.0330(18) Uani 1 d . . .
C30 C 0.7289(7) 0.1073(7) 0.0709(4) 0.0269(17) Uani 1 d . . .
C31 C 0.6603(7) 0.1814(6) 0.0976(4) 0.0248(16) Uani 1 d . . .
C1 C 1.1275(7) 0.4422(7) 0.2113(4) 0.0313(18) Uani 1 d . . .
C16 C 0.5580(8) 0.1143(8) 0.4332(5) 0.036(2) Uani 1 d . . .
C12 C 0.8514(7) 0.4970(7) 0.1720(4) 0.0314(18) Uani 1 d . . .
C26 C 1.0848(7) 0.4223(7) 0.3518(4) 0.0314(18) Uani 1 d . . .
H26A H 1.1505 0.3817 0.357 0.038 Uiso 1 calc R . .
H26B H 1.1243 0.5103 0.3745 0.038 Uiso 1 calc R . .
C14 C 0.6766(8) 0.0694(8) 0.3505(4) 0.0346(19) Uani 1 d . . .
C33 C 0.7694(7) -0.0238(7) -0.0281(4) 0.0334(19) Uani 1 d . . .
H33 H 0.7518 -0.0647 -0.0789 0.04 Uiso 1 calc R . .
C7 C 0.9260(7) 0.5111(7) 0.2430(4) 0.0309(18) Uani 1 d . . .
C36 C 0.5016(8) 0.2791(8) 0.0781(5) 0.037(2) Uani 1 d . . .
H36 H 0.4372 0.2971 0.0464 0.045 Uiso 1 calc R . .
C10 C 0.7822(8) 0.6659(8) 0.2114(5) 0.041(2) Uani 1 d . . .
C2 C 1.2126(8) 0.5605(7) 0.2368(5) 0.0343(19) Uani 1 d . . .
C21 C 1.0899(7) -0.0424(7) 0.3490(5) 0.0338(19) Uani 1 d . . .
C39 C 0.5765(8) 0.0195(8) -0.1404(4) 0.039(2) Uani 1 d . . .
H39A H 0.6306 -0.0313 -0.148 0.058 Uiso 1 calc R . .
H39B H 0.5923 0.0835 -0.1648 0.058 Uiso 1 calc R . .
H39C H 0.4898 -0.0302 -0.1615 0.058 Uiso 1 calc R . .
C6 C 1.1411(8) 0.3674(7) 0.1505(4) 0.0334(19) Uani 1 d . . .
C28 C 0.6268(7) 0.2999(7) 0.1997(5) 0.0317(18) Uani 1 d . . .
H28 H 0.6458 0.3308 0.2518 0.038 Uiso 1 calc R . .
C22 C 1.1538(8) -0.0146(8) 0.4228(5) 0.037(2) Uani 1 d . . .
C15 C 0.5746(8) 0.0406(8) 0.3761(5) 0.040(2) Uani 1 d . . .
C4 C 1.3069(9) 0.5192(8) 0.1421(6) 0.045(2) Uani 1 d . . .
C068 C 0.6583(10) 0.5512(9) 0.3888(5) 0.052(3) Uani 1 d . . .
C37 C 0.6023(8) 0.0757(7) -0.0583(4) 0.0329(19) Uani 1 d . . .
C11 C 0.7831(8) 0.5740(9) 0.1561(5) 0.040(2) Uani 1 d . . .
C40 C 0.4365(8) 0.1792(8) -0.0845(5) 0.041(2) Uani 1 d . . .
H40A H 0.4026 0.2345 -0.0556 0.062 Uiso 1 calc R . .
H40B H 0.3705 0.1042 -0.1129 0.062 Uiso 1 calc R . .
H40C H 0.4709 0.2174 -0.1185 0.062 Uiso 1 calc R . .
C20 C 1.0135(8) 0.0302(7) 0.3278(5) 0.038(2) Uani 1 d . . .
C25 C 0.9899(7) 0.3736(7) 0.3922(4) 0.0275(17) Uani 1 d . . .
H25A H 0.9323 0.4233 0.3938 0.033 Uiso 1 calc R . .
H25B H 1.0347 0.3809 0.4439 0.033 Uiso 1 calc R . .
C23 C 1.1396(7) 0.0748(9) 0.4734(5) 0.036(2) Uani 1 d . . .
C076 C 0.6376(11) 0.5525(11) 0.4626(6) 0.065(3) Uani 1 d . . .
H07A H 0.5749 0.5932 0.4691 0.097 Uiso 1 calc R . .
H07B H 0.7153 0.5959 0.502 0.097 Uiso 1 calc R . .
H07C H 0.6092 0.4692 0.4651 0.097 Uiso 1 calc R . .
C100 C 0.5778(10) 0.6062(12) 0.3415(7) 0.076(4) Uani 1 d . . .
H10A H 0.5972 0.6003 0.2944 0.115 Uiso 1 calc R . .
H10B H 0.5935 0.6914 0.3674 0.115 Uiso 1 calc R . .
H10C H 0.4905 0.5625 0.332 0.115 Uiso 1 calc R . .
C201 C 0.9234(14) 0.3239(10) 0.9572(7) 0.078(4) Uani 1 d . . .
H20A H 0.8367 0.3214 0.9542 0.094 Uiso 1 calc R . .
H20B H 0.9576 0.2989 1.0012 0.094 Uiso 1 calc R . .
C200 C 0.9974(13) 0.4504(10) 0.9651(7) 0.072(3) Uani 1 d . . .
H20C H 0.9625 0.4734 0.9204 0.087 Uiso 1 calc R . .
H20D H 1.0832 0.4506 0.9666 0.087 Uiso 1 calc R . .
C202 C 0.9268(13) 0.2332(13) 0.8852(7) 0.083(4) Uani 1 d . . .
H20E H 0.8785 0.1511 0.8811 0.125 Uiso 1 calc R . .
H20F H 1.0127 0.2353 0.8883 0.125 Uiso 1 calc R . .
H20G H 0.8913 0.257 0.8415 0.125 Uiso 1 calc R . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.049(7) . ?
Cu1 N1 2.058(6) . ?
Cu1 P2 2.235(3) . ?
Cu1 P1 2.298(3) . ?
P1 C1 1.838(9) . ?
P1 C26 1.849(8) . ?
P1 C7 1.858(8) . ?
P2 C25 1.849(8) . ?
P2 C19 1.851(8) . ?
P2 C13 1.860(8) . ?
P3 F22 1.594(6) . ?
P3 F23 1.597(7) . ?
P3 F25 1.613(6) . ?
P3 F21 1.614(7) . ?
P3 F26 1.618(6) . ?
P3 F24 1.621(6) . ?
F5 C6 1.365(9) . ?
F11 C18 1.360(9) . ?
F15 C14 1.335(10) . ?
F6 C8 1.362(9) . ?
F7 C9 1.342(10) . ?
F10 C12 1.358(9) . ?
F16 C24 1.355(9) . ?
F12 C17 1.331(10) . ?
F1 C2 1.337(9) . ?
F9 C11 1.357(9) . ?
F4 C5 1.327(9) . ?
F20 C20 1.348(9) . ?
F18 C22 1.343(10) . ?
F3 C4 1.346(10) . ?
F19 C21 1.315(10) . ?
F8 C10 1.332(10) . ?
F2 C3 1.354(9) . ?
F13 C16 1.327(10) . ?
F17 C23 1.378(9) . ?
F14 C15 1.368(9) . ?
C17 C18 1.367(12) . ?
C17 C16 1.423(12) . ?
N1 C27 1.315(10) . ?
N1 C30 1.385(10) . ?
O100 C068 1.205(12) . ?
C32 C36 1.377(12) . ?
C32 C28 1.413(12) . ?
C32 H32 0.95 . ?
C9 C8 1.389(11) . ?
C9 C10 1.401(12) . ?
C13 C18 1.384(12) . ?
C13 C14 1.435(11) . ?
C5 C6 1.380(11) . ?
C5 C4 1.401(12) . ?
N2 C28 1.322(10) . ?
N2 C31 1.381(10) . ?
C34 C33 1.396(12) . ?
C34 C30 1.417(11) . ?
C34 C37 1.468(12) . ?
C27 C29 1.407(11) . ?
C27 H27 0.95 . ?
C19 C20 1.379(12) . ?
C19 C24 1.390(11) . ?
C3 C4 1.350(13) . ?
C3 C2 1.373(12) . ?
C8 C7 1.379(12) . ?
C35 C36 1.405(12) . ?
C35 C31 1.424(10) . ?
C35 C38 1.452(11) . ?
C29 C33 1.375(11) . ?
C29 H29 0.95 . ?
C38 C37 1.369(12) . ?
C38 C40 1.529(11) . ?
C24 C23 1.378(11) . ?
C30 C31 1.413(11) . ?
C1 C6 1.379(12) . ?
C1 C2 1.421(11) . ?
C16 C15 1.337(13) . ?
C12 C11 1.380(12) . ?
C12 C7 1.399(11) . ?
C26 C25 1.567(11) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C14 C15 1.385(12) . ?
C33 H33 0.95 . ?
C36 H36 0.95 . ?
C10 C11 1.358(13) . ?
C21 C22 1.378(12) . ?
C21 C20 1.428(12) . ?
C39 C37 1.514(11) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C28 H28 0.95 . ?
C22 C23 1.350(13) . ?
C068 C076 1.499(14) . ?
C068 C100 1.511(16) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C076 H07A 0.98 . ?
C076 H07B 0.98 . ?
C076 H07C 0.98 . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C201 C200 1.499(17) . ?
C201 C202 1.581(17) . ?
C201 H20A 0.99 . ?
C201 H20B 0.99 . ?
C200 C200 1.57(2) 2_767 ?
C200 H20C 0.99 . ?
C200 H20D 0.99 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
C202 H20G 0.98 . ?

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 81.8(3) . . ?
N2 Cu1 P2 120.36(19) . . ?
N1 Cu1 P2 139.43(19) . . ?
N2 Cu1 P1 106.4(2) . . ?
N1 Cu1 P1 116.14(19) . . ?
P2 Cu1 P1 91.20(8) . . ?
C1 P1 C26 104.7(4) . . ?
C1 P1 C7 98.7(4) . . ?
C26 P1 C7 108.2(4) . . ?
C1 P1 Cu1 131.5(3) . . ?
C26 P1 Cu1 103.4(3) . . ?
C7 P1 Cu1 108.8(3) . . ?
C25 P2 C19 106.2(4) . . ?
C25 P2 C13 105.1(4) . . ?
C19 P2 C13 102.1(4) . . ?
C25 P2 Cu1 102.8(3) . . ?
C19 P2 Cu1 119.6(3) . . ?
C13 P2 Cu1 119.7(3) . . ?
F22 P3 F23 89.7(3) . . ?
F22 P3 F25 179.7(4) . . ?
F23 P3 F25 90.3(3) . . ?
F22 P3 F21 91.0(4) . . ?
F23 P3 F21 91.0(4) . . ?
F25 P3 F21 89.4(3) . . ?
F22 P3 F26 90.9(3) . . ?
F23 P3 F26 177.7(4) . . ?
F25 P3 F26 89.0(3) . . ?
F21 P3 F26 91.2(3) . . ?
F22 P3 F24 90.5(3) . . ?
F23 P3 F24 89.4(3) . . ?
F25 P3 F24 89.2(3) . . ?
F21 P3 F24 178.5(3) . . ?
F26 P3 F24 88.4(3) . . ?
F12 C17 C18 122.0(8) . . ?
F12 C17 C16 119.3(8) . . ?
C18 C17 C16 118.7(8) . . ?
C27 N1 C30 117.6(6) . . ?
C27 N1 Cu1 130.8(5) . . ?
C30 N1 Cu1 110.6(5) . . ?
C36 C32 C28 118.1(8) . . ?
C36 C32 H32 120.9 . . ?
C28 C32 H32 120.9 . . ?
F7 C9 C8 120.6(7) . . ?
F7 C9 C10 120.0(7) . . ?
C8 C9 C10 119.4(8) . . ?
C18 C13 C14 114.8(7) . . ?
C18 C13 P2 128.9(6) . . ?
C14 C13 P2 116.1(6) . . ?
F4 C5 C6 122.2(7) . . ?
F4 C5 C4 120.6(7) . . ?
C6 C5 C4 117.1(8) . . ?
C28 N2 C31 119.4(7) . . ?
C28 N2 Cu1 129.5(5) . . ?
C31 N2 Cu1 110.3(5) . . ?
C33 C34 C30 117.4(7) . . ?
C33 C34 C37 123.1(7) . . ?
C30 C34 C37 119.5(7) . . ?
N1 C27 C29 123.3(8) . . ?
N1 C27 H27 118.3 . . ?
C29 C27 H27 118.3 . . ?
C20 C19 C24 116.0(7) . . ?
C20 C19 P2 118.6(6) . . ?
C24 C19 P2 125.2(6) . . ?
C4 C3 F2 120.3(8) . . ?
C4 C3 C2 120.5(8) . . ?
F2 C3 C2 119.2(8) . . ?
F6 C8 C7 120.9(7) . . ?
F6 C8 C9 116.3(7) . . ?
C7 C8 C9 122.8(7) . . ?
C36 C35 C31 115.9(7) . . ?
C36 C35 C38 124.5(7) . . ?
C31 C35 C38 119.5(7) . . ?
C33 C29 C27 119.4(8) . . ?
C33 C29 H29 120.3 . . ?
C27 C29 H29 120.3 . . ?
F11 C18 C17 115.9(8) . . ?
F11 C18 C13 119.3(7) . . ?
C17 C18 C13 124.8(8) . . ?
C37 C38 C35 121.1(7) . . ?
C37 C38 C40 121.4(7) . . ?
C35 C38 C40 117.5(8) . . ?
F16 C24 C23 118.9(7) . . ?
F16 C24 C19 118.7(7) . . ?
C23 C24 C19 122.4(8) . . ?
N1 C30 C31 116.8(7) . . ?
N1 C30 C34 122.5(7) . . ?
C31 C30 C34 120.6(7) . . ?
N2 C31 C30 118.2(7) . . ?
N2 C31 C35 122.1(7) . . ?
C30 C31 C35 119.7(7) . . ?
C6 C1 C2 114.7(7) . . ?
C6 C1 P1 121.8(6) . . ?
C2 C1 P1 123.4(6) . . ?
F13 C16 C15 122.7(8) . . ?
F13 C16 C17 118.9(8) . . ?
C15 C16 C17 118.3(8) . . ?
F10 C12 C11 117.9(7) . . ?
F10 C12 C7 118.9(7) . . ?
C11 C12 C7 123.2(8) . . ?
C25 C26 P1 109.6(5) . . ?
C25 C26 H26A 109.8 . . ?
P1 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
P1 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
F15 C14 C15 121.6(8) . . ?
F15 C14 C13 118.1(7) . . ?
C15 C14 C13 120.2(8) . . ?
C29 C33 C34 119.7(7) . . ?
C29 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C8 C7 C12 115.3(7) . . ?
C8 C7 P1 128.6(6) . . ?
C12 C7 P1 116.0(6) . . ?
C32 C36 C35 121.9(8) . . ?
C32 C36 H36 119 . . ?
C35 C36 H36 119 . . ?
F8 C10 C11 121.9(8) . . ?
F8 C10 C9 118.7(8) . . ?
C11 C10 C9 119.3(8) . . ?
F1 C2 C3 119.6(7) . . ?
F1 C2 C1 118.5(7) . . ?
C3 C2 C1 121.8(8) . . ?
F19 C21 C22 121.6(7) . . ?
F19 C21 C20 120.5(7) . . ?
C22 C21 C20 117.8(8) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F5 C6 C1 119.7(7) . . ?
F5 C6 C5 115.4(7) . . ?
C1 C6 C5 124.9(8) . . ?
N2 C28 C32 122.4(8) . . ?
N2 C28 H28 118.8 . . ?
C32 C28 H28 118.8 . . ?
F18 C22 C23 120.5(8) . . ?
F18 C22 C21 118.8(8) . . ?
C23 C22 C21 120.7(8) . . ?
C16 C15 F14 119.5(8) . . ?
C16 C15 C14 123.2(8) . . ?
F14 C15 C14 117.3(9) . . ?
F3 C4 C3 121.0(8) . . ?
F3 C4 C5 118.0(8) . . ?
C3 C4 C5 120.9(8) . . ?
O100 C068 C076 122.4(11) . . ?
O100 C068 C100 122.0(10) . . ?
C076 C068 C100 115.5(10) . . ?
C38 C37 C34 119.5(7) . . ?
C38 C37 C39 121.7(8) . . ?
C34 C37 C39 118.8(7) . . ?
F9 C11 C10 118.8(8) . . ?
F9 C11 C12 121.1(8) . . ?
C10 C11 C12 119.9(8) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F20 C20 C19 122.3(7) . . ?
F20 C20 C21 115.0(7) . . ?
C19 C20 C21 122.4(7) . . ?
C26 C25 P2 111.1(5) . . ?
C26 C25 H25A 109.4 . . ?
P2 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
P2 C25 H25B 109.4 . . ?
H25A C25 H25B 108 . . ?
C22 C23 F17 119.9(7) . . ?
C22 C23 C24 120.7(8) . . ?
F17 C23 C24 119.5(8) . . ?
C068 C076 H07A 109.5 . . ?
C068 C076 H07B 109.5 . . ?
H07A C076 H07B 109.5 . . ?
C068 C076 H07C 109.5 . . ?
H07A C076 H07C 109.5 . . ?
H07B C076 H07C 109.5 . . ?
C068 C100 H10A 109.5 . . ?
C068 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C068 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C200 C201 C202 110.6(11) . . ?
C200 C201 H20A 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?
C201 C200 C200 115.9(13) . 2_767 ?
C201 C200 H20C 108.3 . . ?
C200 C200 H20C 108.3 2_767 . ?
C201 C200 H20D 108.3 . . ?
C200 C200 H20D 108.3 2_767 . ?
H20C C200 H20D 107.4 . . ?
C201 C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C201 C202 H20G 109.5 . . ?
H20E C202 H20G 109.5 . . ?
H20F C202 H20G 109.5 . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_auto
_database_code_depnum_ccdc_archive 'CCDC 1522409'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-01-22 downloaded from the CCDC.
;

_audit_creation_date             2014-07-02T16:20:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C41 H18 Cu F26 N2 O P3'
_chemical_formula_weight         1205.03

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.502(4)
_cell_length_b                   18.244(5)
_cell_length_c                   19.193(6)
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 105.0680(10)
_cell_angle_gamma                90.0000(10)
_cell_volume                     4227(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8500
_cell_measurement_theta_min      3.1005
_cell_measurement_theta_max      27.4835

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

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_T_max  1

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

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      123
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            39654
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_reflns_number_total             9573
_reflns_number_gt                7936
_reflns_threshold_expression     >2sigma(I)

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

_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)'

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

_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)+(0.0564P)²+7.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9573
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1435
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.015
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.786

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu1 Cu 0.25895(3) 0.17654(2) 0.05145(2) 0.02129(12) Uani 1 d . . .
P2 P 0.20488(7) 0.29256(5) 0.05005(5) 0.02026(19) Uani 1 d . . .
P3 P 0.33811(8) 0.30002(5) 0.82323(5) 0.0259(2) Uani 1 d . . .
P1 P 0.43703(7) 0.20651(5) 0.10627(5) 0.0216(2) Uani 1 d . . .
F8 F 0.49723(18) 0.07928(11) 0.03378(12) 0.0296(5) Uani 1 d . . .
F19 F -0.02631(18) 0.25004(12) 0.02373(12) 0.0325(5) Uani 1 d . . .
F17 F 0.09510(18) 0.38900(13) 0.28107(11) 0.0333(5) Uani 1 d . . .
F18 F 0.24144(17) 0.37702(12) 0.20198(11) 0.0306(5) Uani 1 d . . .
F3 F 0.4242(2) 0.05536(12) 0.16781(13) 0.0393(6) Uani 1 d . . .
F16 F -0.10815(19) 0.32898(13) 0.23623(12) 0.0354(5) Uani 1 d . . .
F20 F -0.17103(18) 0.26213(13) 0.10467(13) 0.0393(6) Uani 1 d . . .
F24 F 0.22861(19) 0.25167(13) 0.80128(12) 0.0378(6) Uani 1 d . . .
F14 F 0.09152(18) 0.24156(12) -0.10260(12) 0.0321(5) Uani 1 d . . .
F9 F 0.5649(2) 0.33441(12) 0.04427(13) 0.0371(6) Uani 1 d . . .
F15 F -0.0143(2) 0.32252(15) -0.21724(12) 0.0412(6) Uani 1 d . . .
F26 F 0.2638(2) 0.37147(13) 0.82077(13) 0.0399(6) Uani 1 d . . .
F21 F 0.4117(2) 0.22791(14) 0.82537(13) 0.0426(6) Uani 1 d . . .
F6 F 0.6836(2) 0.18900(16) -0.12125(13) 0.0477(7) Uani 1 d . . .
F4 F 0.65739(18) 0.26360(14) 0.20569(13) 0.0394(6) Uani 1 d . . .
F11 F -0.0506(2) 0.46661(15) -0.20094(13) 0.0460(7) Uani 1 d . . .
F25 F 0.3428(2) 0.28896(13) 0.90681(11) 0.0370(5) Uani 1 d . . .
F23 F 0.3329(2) 0.31037(14) 0.73911(12) 0.0414(6) Uani 1 d . . .
F22 F 0.4476(2) 0.34825(15) 0.84501(15) 0.0494(7) Uani 1 d . . .
F7 F 0.5960(2) 0.06841(14) -0.07445(13) 0.0414(6) Uani 1 d . . .
F10 F 0.6716(2) 0.32133(14) -0.05784(13) 0.0421(6) Uani 1 d . . .
F5 F 0.7919(2) 0.19739(18) 0.31962(14) 0.0551(8) Uani 1 d . . .
F13 F 0.1597(2) 0.45683(12) 0.03852(12) 0.0397(6) Uani 1 d . . .
F12 F 0.0367(3) 0.53353(14) -0.07204(15) 0.0537(7) Uani 1 d . . .
F2 F 0.5680(3) -0.01252(16) 0.27711(16) 0.0597(8) Uani 1 d . . .
F1 F 0.7488(2) 0.05906(19) 0.35521(14) 0.0626(9) Uani 1 d . . .
N2 N 0.1754(2) 0.09837(16) 0.09159(15) 0.0220(6) Uani 1 d . . .
N1 N 0.2479(2) 0.10134(16) -0.02871(15) 0.0210(6) Uani 1 d . . .
C34 C 0.0661(3) 0.3536(2) 0.21747(19) 0.0242(7) Uani 1 d . . .
C12 C 0.2039(3) 0.03758(19) -0.01275(18) 0.0213(7) Uani 1 d . . .
C30 C 0.1315(3) 0.34626(19) -0.02842(18) 0.0220(7) Uani 1 d . . .
C35 C 0.1407(3) 0.34739(19) 0.17586(18) 0.0219(7) Uani 1 d . . .
C11 C 0.1634(3) 0.03644(19) 0.05096(19) 0.0228(7) Uani 1 d . . .
C4 C 0.1978(3) -0.0261(2) -0.0550(2) 0.0275(8) Uani 1 d . . .
C31 C 0.0836(3) 0.3140(2) -0.0943(2) 0.0251(8) Uani 1 d . . .
C25 C 0.5712(3) 0.2674(2) 0.0170(2) 0.0279(8) Uani 1 d . . .
C33 C -0.0378(3) 0.3245(2) 0.1947(2) 0.0268(8) Uani 1 d . . .
C7 C 0.1156(3) -0.0280(2) 0.0693(2) 0.0292(8) Uani 1 d . . .
C32 C 0.0263(3) 0.3543(2) -0.15280(19) 0.0310(9) Uani 1 d . . .
C24 C 0.5239(3) 0.2073(2) 0.04220(19) 0.0242(7) Uani 1 d . . .
C36 C 0.1145(3) 0.31156(18) 0.10996(18) 0.0206(7) Uani 1 d . . .
C38 C -0.0685(3) 0.2902(2) 0.1286(2) 0.0276(8) Uani 1 d . . .
C16 C 0.5878(4) 0.0568(3) 0.2601(2) 0.0419(11) Uani 1 d . . .
C5 C 0.1474(4) -0.0903(2) -0.0350(2) 0.0379(10) Uani 1 d . . .
H5 H 0.1416 -0.1332 -0.0638 0.045 Uiso 1 calc R . .
C13 C 0.4239(3) 0.30090(19) 0.13724(19) 0.0240(7) Uani 1 d . . .
H13A H 0.4037 0.2995 0.1838 0.029 Uiso 1 calc R . .
H13B H 0.4961 0.3262 0.1452 0.029 Uiso 1 calc R . .
C37 C 0.0072(3) 0.28363(19) 0.08833(19) 0.0242(7) Uani 1 d . . .
C18 C 0.5337(3) 0.1623(2) 0.18314(19) 0.0273(8) Uani 1 d . . .
C3 C 0.2436(3) -0.0222(2) -0.1145(2) 0.0331(9) Uani 1 d . . .
H3 H 0.2428 -0.0641 -0.1441 0.04 Uiso 1 calc R . .
C28 C 0.0536(3) 0.4622(2) -0.0802(2) 0.0342(9) Uani 1 d . . .
C26 C 0.6264(3) 0.2618(2) -0.0363(2) 0.0321(9) Uani 1 d . . .
C27 C 0.0093(3) 0.4276(2) -0.1449(2) 0.0348(9) Uani 1 d . . .
C22 C 0.5888(3) 0.1336(2) -0.0441(2) 0.0308(9) Uani 1 d . . .
C21 C 0.6335(3) 0.1951(2) -0.0676(2) 0.0324(9) Uani 1 d . . .
C14 C 0.3356(3) 0.34392(19) 0.08198(19) 0.0233(7) Uani 1 d . . .
H14A H 0.3647 0.3562 0.0401 0.028 Uiso 1 calc R . .
H14B H 0.3204 0.3905 0.1041 0.028 Uiso 1 calc R . .
C19 C 0.6298(3) 0.1962(2) 0.2232(2) 0.0316(9) Uani 1 d . . .
C29 C 0.1156(3) 0.4216(2) -0.0238(2) 0.0304(8) Uani 1 d . . .
C2 C 0.2890(3) 0.0416(2) -0.1296(2) 0.0314(9) Uani 1 d . . .
H2 H 0.321 0.0445 -0.1693 0.038 Uiso 1 calc R . .
C17 C 0.5152(3) 0.0919(2) 0.2033(2) 0.0314(9) Uani 1 d . . .
C15 C 0.6801(4) 0.0927(3) 0.2993(2) 0.0439(12) Uani 1 d . . .
C9 C 0.0889(4) 0.0362(3) 0.1723(2) 0.0412(10) Uani 1 d . . .
H9 H 0.0634 0.0381 0.2148 0.049 Uiso 1 calc R . .
C8 C 0.0776(3) -0.0262(2) 0.1322(2) 0.0388(10) Uani 1 d . . .
H8 H 0.0442 -0.0683 0.1465 0.047 Uiso 1 calc R . .
C10 C 0.1386(3) 0.0975(2) 0.1503(2) 0.0300(8) Uani 1 d . . .
H10 H 0.1464 0.1407 0.1789 0.036 Uiso 1 calc R . .
C1 C 0.2883(3) 0.1031(2) -0.08625(19) 0.0263(8) Uani 1 d . . .
H1 H 0.3178 0.1479 -0.0984 0.032 Uiso 1 calc R . .
C6 C 0.1078(4) -0.0914(2) 0.0240(2) 0.0367(10) Uani 1 d . . .
H6 H 0.0743 -0.1348 0.0357 0.044 Uiso 1 calc R . .
C20 C 0.7019(3) 0.1626(3) 0.2814(2) 0.0404(11) Uani 1 d . . .
C23 C 0.5371(3) 0.1405(2) 0.01030(19) 0.0261(8) Uani 1 d . . .
O1 O 0.1953(5) 0.5454(3) 0.8573(3) 0.1113(18) Uiso 1 d . . .
C39 C 0.2957(6) 0.5336(4) 0.8613(4) 0.0742(17) Uiso 1 d . . .
C40 C 0.3321(6) 0.5446(4) 0.7971(4) 0.092(2) Uiso 1 d . . .
H40A H 0.2714 0.5653 0.7592 0.138 Uiso 1 calc R . .
H40B H 0.3546 0.4975 0.7808 0.138 Uiso 1 calc R . .
H40C H 0.3951 0.5784 0.8073 0.138 Uiso 1 calc R . .
C41 C 0.3652(7) 0.5029(5) 0.9294(4) 0.107(3) Uiso 1 d . . .
H41A H 0.3219 0.5003 0.9652 0.161 Uiso 1 calc R . .
H41B H 0.4298 0.5345 0.9476 0.161 Uiso 1 calc R . .
H41C H 0.3899 0.4536 0.9206 0.161 Uiso 1 calc R . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.034(3) . ?
Cu1 N1 2.039(3) . ?
Cu1 P2 2.2200(11) . ?
Cu1 P1 2.2682(11) . ?
P2 C30 1.831(4) . ?
P2 C36 1.843(4) . ?
P2 C14 1.845(4) . ?
P3 F22 1.589(3) . ?
P3 F24 1.591(2) . ?
P3 F26 1.594(2) . ?
P3 F21 1.600(3) . ?
P3 F25 1.603(2) . ?
P3 F23 1.610(2) . ?
P1 C18 1.834(4) . ?
P1 C24 1.841(4) . ?
P1 C13 1.843(4) . ?
F8 C23 1.347(4) . ?
F19 C37 1.348(4) . ?
F17 C34 1.345(4) . ?
F18 C35 1.342(4) . ?
F3 C17 1.341(5) . ?
F16 C33 1.334(4) . ?
F20 C38 1.346(4) . ?
F14 C31 1.338(4) . ?
F9 C25 1.341(4) . ?
F15 C32 1.341(4) . ?
F6 C21 1.341(4) . ?
F4 C19 1.342(5) . ?
F11 C27 1.344(4) . ?
F7 C22 1.338(4) . ?
F10 C26 1.340(5) . ?
F5 C20 1.333(5) . ?
F13 C29 1.343(4) . ?
F12 C28 1.335(5) . ?
F2 C16 1.344(5) . ?
F1 C15 1.336(5) . ?
N2 C10 1.324(5) . ?
N2 C11 1.359(4) . ?
N1 C1 1.329(5) . ?
N1 C12 1.356(4) . ?
C34 C33 1.365(5) . ?
C34 C35 1.381(5) . ?
C12 C4 1.407(5) . ?
C12 C11 1.440(5) . ?
C30 C31 1.381(5) . ?
C30 C29 1.395(5) . ?
C35 C36 1.385(5) . ?
C11 C7 1.404(5) . ?
C4 C3 1.406(6) . ?
C4 C5 1.431(6) . ?
C31 C32 1.378(5) . ?
C25 C26 1.378(5) . ?
C25 C24 1.391(5) . ?
C33 C38 1.376(5) . ?
C7 C8 1.408(6) . ?
C7 C6 1.435(6) . ?
C32 C27 1.369(6) . ?
C24 C23 1.392(5) . ?
C36 C37 1.394(5) . ?
C38 C37 1.374(5) . ?
C16 C15 1.370(7) . ?
C16 C17 1.383(6) . ?
C5 C6 1.347(6) . ?
C5 H5 0.95 . ?
C13 C14 1.533(5) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C18 C17 1.377(6) . ?
C18 C19 1.392(6) . ?
C3 C2 1.361(6) . ?
C3 H3 0.95 . ?
C28 C29 1.372(5) . ?
C28 C27 1.374(6) . ?
C26 C21 1.369(6) . ?
C22 C23 1.369(5) . ?
C22 C21 1.381(6) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C19 C20 1.384(6) . ?
C2 C1 1.398(5) . ?
C2 H2 0.95 . ?
C15 C20 1.366(7) . ?
C9 C8 1.362(6) . ?
C9 C10 1.397(6) . ?
C9 H9 0.95 . ?
C8 H8 0.95 . ?
C10 H10 0.95 . ?
C1 H1 0.95 . ?
C6 H6 0.95 . ?
O1 C39 1.256(8) . ?
C39 C40 1.435(9) . ?
C39 C41 1.479(10) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?

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 82.72(12) . . ?
N2 Cu1 P2 119.24(9) . . ?
N1 Cu1 P2 132.20(8) . . ?
N2 Cu1 P1 122.15(9) . . ?
N1 Cu1 P1 112.20(8) . . ?
P2 Cu1 P1 92.00(4) . . ?
C30 P2 C36 98.92(15) . . ?
C30 P2 C14 102.28(16) . . ?
C36 P2 C14 109.34(16) . . ?
C30 P2 Cu1 127.31(12) . . ?
C36 P2 Cu1 113.95(11) . . ?
C14 P2 Cu1 103.86(12) . . ?
F22 P3 F24 179.86(18) . . ?
F22 P3 F26 90.59(15) . . ?
F24 P3 F26 89.48(14) . . ?
F22 P3 F21 89.90(15) . . ?
F24 P3 F21 90.02(14) . . ?
F26 P3 F21 179.49(16) . . ?
F22 P3 F25 90.10(14) . . ?
F24 P3 F25 90.02(13) . . ?
F26 P3 F25 90.12(13) . . ?
F21 P3 F25 89.98(13) . . ?
F22 P3 F23 90.38(15) . . ?
F24 P3 F23 89.51(13) . . ?
F26 P3 F23 90.16(13) . . ?
F21 P3 F23 89.74(13) . . ?
F25 P3 F23 179.45(15) . . ?
C18 P1 C24 99.24(16) . . ?
C18 P1 C13 104.32(17) . . ?
C24 P1 C13 109.05(17) . . ?
C18 P1 Cu1 129.00(13) . . ?
C24 P1 Cu1 111.76(12) . . ?
C13 P1 Cu1 102.45(12) . . ?
C10 N2 C11 117.9(3) . . ?
C10 N2 Cu1 131.1(3) . . ?
C11 N2 Cu1 110.9(2) . . ?
C1 N1 C12 118.3(3) . . ?
C1 N1 Cu1 130.1(3) . . ?
C12 N1 Cu1 111.0(2) . . ?
F17 C34 C33 119.1(3) . . ?
F17 C34 C35 120.1(3) . . ?
C33 C34 C35 120.9(3) . . ?
N1 C12 C4 122.8(3) . . ?
N1 C12 C11 117.2(3) . . ?
C4 C12 C11 119.9(3) . . ?
C31 C30 C29 116.3(3) . . ?
C31 C30 P2 122.0(3) . . ?
C29 C30 P2 121.6(3) . . ?
F18 C35 C34 117.4(3) . . ?
F18 C35 C36 120.5(3) . . ?
C34 C35 C36 122.1(3) . . ?
N2 C11 C7 123.0(3) . . ?
N2 C11 C12 117.6(3) . . ?
C7 C11 C12 119.4(3) . . ?
C3 C4 C12 117.1(3) . . ?
C3 C4 C5 124.0(4) . . ?
C12 C4 C5 118.9(4) . . ?
F14 C31 C32 118.0(3) . . ?
F14 C31 C30 120.2(3) . . ?
C32 C31 C30 121.9(4) . . ?
F9 C25 C26 116.7(3) . . ?
F9 C25 C24 120.7(3) . . ?
C26 C25 C24 122.6(4) . . ?
F16 C33 C34 120.4(3) . . ?
F16 C33 C38 120.6(3) . . ?
C34 C33 C38 119.0(3) . . ?
C11 C7 C8 117.0(4) . . ?
C11 C7 C6 119.3(4) . . ?
C8 C7 C6 123.6(4) . . ?
F15 C32 C27 119.6(4) . . ?
F15 C32 C31 120.9(4) . . ?
C27 C32 C31 119.6(4) . . ?
C25 C24 C23 115.3(3) . . ?
C25 C24 P1 128.0(3) . . ?
C23 C24 P1 116.4(3) . . ?
C35 C36 C37 115.2(3) . . ?
C35 C36 P2 128.4(3) . . ?
C37 C36 P2 116.4(3) . . ?
F20 C38 C37 120.6(3) . . ?
F20 C38 C33 120.0(3) . . ?
C37 C38 C33 119.4(3) . . ?
F2 C16 C15 119.9(4) . . ?
F2 C16 C17 120.2(4) . . ?
C15 C16 C17 119.9(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C14 C13 P1 111.3(2) . . ?
C14 C13 H13A 109.4 . . ?
P1 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
P1 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
F19 C37 C38 117.6(3) . . ?
F19 C37 C36 119.0(3) . . ?
C38 C37 C36 123.4(3) . . ?
C17 C18 C19 116.4(3) . . ?
C17 C18 P1 120.8(3) . . ?
C19 C18 P1 122.8(3) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
F12 C28 C29 120.5(4) . . ?
F12 C28 C27 120.9(4) . . ?
C29 C28 C27 118.5(4) . . ?
F10 C26 C21 120.2(4) . . ?
F10 C26 C25 120.1(4) . . ?
C21 C26 C25 119.6(4) . . ?
F11 C27 C32 119.9(4) . . ?
F11 C27 C28 119.4(4) . . ?
C32 C27 C28 120.7(4) . . ?
F7 C22 C23 120.8(4) . . ?
F7 C22 C21 120.1(3) . . ?
C23 C22 C21 119.1(4) . . ?
F6 C21 C26 120.5(4) . . ?
F6 C21 C22 119.5(4) . . ?
C26 C21 C22 120.0(4) . . ?
C13 C14 P2 112.7(2) . . ?
C13 C14 H14A 109.1 . . ?
P2 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
P2 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
F4 C19 C20 116.9(4) . . ?
F4 C19 C18 120.7(3) . . ?
C20 C19 C18 122.4(4) . . ?
F13 C29 C28 117.5(3) . . ?
F13 C29 C30 119.7(3) . . ?
C28 C29 C30 122.8(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
F3 C17 C18 120.2(3) . . ?
F3 C17 C16 117.8(4) . . ?
C18 C17 C16 122.0(4) . . ?
F1 C15 C20 120.1(5) . . ?
F1 C15 C16 119.6(5) . . ?
C20 C15 C16 120.2(4) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N2 C10 C9 123.2(4) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
F5 C20 C15 120.1(4) . . ?
F5 C20 C19 120.9(4) . . ?
C15 C20 C19 119.1(4) . . ?
F8 C23 C22 117.9(3) . . ?
F8 C23 C24 118.8(3) . . ?
C22 C23 C24 123.3(4) . . ?
O1 C39 C40 117.3(7) . . ?
O1 C39 C41 117.8(7) . . ?
C40 C39 C41 124.6(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1522411'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-01-22 downloaded from the CCDC.
;

_audit_creation_date             2016-09-16T11:20:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C43 H22 Cu F26 N2 O P3'
_chemical_formula_weight         1233.08

#------------------ UNIT CELL INFORMATION -----------------------------------#

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

_cell_length_a                   11.679(5)
_cell_length_b                   12.120(5)
_cell_length_c                   16.489(7)
_cell_angle_alpha                93.297(5)
_cell_angle_beta                 95.906(5)
_cell_angle_gamma                99.978(6)
_cell_volume                     2279.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5493
_cell_measurement_theta_min      5.3942
_cell_measurement_theta_max      27.4835

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

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_T_max  1

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

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      123
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            21047
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.4
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.959
_reflns_number_total             9626
_reflns_number_gt                8151
_reflns_threshold_expression     >2sigma(I)

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

_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)'

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

_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)+(0.0422P)²+2.0339P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9626
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1009
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.486

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu1 Cu 0.25984(3) 0.42657(2) 0.264936(17) 0.01434(8) Uani 1 d . . .
P2 P 0.25222(6) 0.58240(5) 0.19842(4) 0.01502(14) Uani 1 d . . .
P3 P 0.15784(6) 0.31458(5) 0.15839(4) 0.01413(13) Uani 1 d . . .
P4 P -0.18868(6) 0.62213(6) 0.19020(4) 0.02121(15) Uani 1 d . . .
F5 F 0.05745(13) 0.17352(12) -0.00162(9) 0.0229(3) Uani 1 d . . .
F6 F 0.02582(16) 0.94601(14) 0.33663(11) 0.0348(4) Uani 1 d . . .
F7 F 0.21408(13) 0.64075(12) 0.37487(8) 0.0223(3) Uani 1 d . . .
F8 F 0.42547(13) 0.75429(13) 0.30118(9) 0.0257(3) Uani 1 d . . .
F9 F 0.29810(15) -0.09747(13) 0.01300(10) 0.0325(4) Uani 1 d . . .
F10 F 0.33822(14) 0.17958(13) 0.22824(9) 0.0289(4) Uani 1 d . . .
F11 F -0.09447(14) 0.64242(14) 0.26990(9) 0.0307(4) Uani 1 d . . .
F12 F 0.40254(16) -0.00296(15) 0.16130(11) 0.0402(4) Uani 1 d . . .
F13 F -0.08522(14) 0.61914(17) 0.13382(10) 0.0379(4) Uani 1 d . . .
F14 F 0.15241(14) 0.77012(12) 0.11088(9) 0.0250(3) Uani 1 d . . .
F15 F 0.67297(15) 0.88878(16) 0.10964(11) 0.0409(5) Uani 1 d . . .
F16 F -0.08269(14) 0.35671(14) 0.06179(9) 0.0306(4) Uani 1 d . . .
F17 F 0.10840(15) 0.79993(13) 0.43554(9) 0.0296(4) Uani 1 d . . .
F18 F 0.61240(15) 0.89488(15) 0.26394(11) 0.0380(4) Uani 1 d . . .
F19 F -0.17428(17) 0.75407(15) 0.18456(13) 0.0442(5) Uani 1 d . . .
F20 F 0.12081(14) -0.01256(12) -0.06565(9) 0.0265(4) Uani 1 d . . .
F21 F 0.07077(14) 0.16176(13) 0.27564(9) 0.0279(4) Uani 1 d . . .
F22 F 0.55307(17) 0.72913(18) -0.00500(11) 0.0470(5) Uani 1 d . . .
F23 F 0.05049(15) 0.93236(13) 0.17410(10) 0.0308(4) Uani 1 d . . .
F24 F -0.28297(15) 0.60041(17) 0.11159(10) 0.0411(5) Uani 1 d . . .
F25 F -0.29905(14) 0.27643(15) 0.09492(12) 0.0417(5) Uani 1 d . . .
F26 F -0.20148(15) 0.48958(14) 0.19745(12) 0.0384(4) Uani 1 d . . .
F28 F -0.33569(16) 0.13828(17) 0.21622(16) 0.0556(6) Uani 1 d . . .
F29 F -0.14955(18) 0.08066(16) 0.30704(14) 0.0515(6) Uani 1 d . . .
F30 F -0.29177(14) 0.62542(15) 0.24735(10) 0.0330(4) Uani 1 d . . .
F32 F 0.36819(17) 0.58508(16) 0.03090(10) 0.0427(5) Uani 1 d . . .
C101 C 0.3571(6) 1.0457(4) 0.4009(3) 0.106(2) Uani 1 d . . .
H10A H 0.3814 1.0068 0.3536 0.159 Uiso 1 calc R . .
H10B H 0.4137 1.1149 0.4176 0.159 Uiso 1 calc R . .
H10C H 0.2796 1.0644 0.386 0.159 Uiso 1 calc R . .
N27 N 0.41516(18) 0.39821(17) 0.31767(12) 0.0156(4) Uani 1 d . . .
N77 N 0.21001(18) 0.40266(16) 0.37903(12) 0.0151(4) Uani 1 d . . .
C31 C 0.1438(2) 0.1325(2) 0.03986(15) 0.0169(5) Uani 1 d . . .
C34 C 0.1839(2) 0.69633(19) 0.23938(15) 0.0163(5) Uani 1 d . . .
C35 C 0.1682(2) 0.4086(2) 0.07465(14) 0.0186(5) Uani 1 d . . .
C36 C 0.4538(2) 0.7470(2) 0.22406(15) 0.0187(5) Uani 1 d . . .
C37 C 0.3844(2) 0.6682(2) 0.16653(15) 0.0178(5) Uani 1 d . . .
C38 C 0.5138(2) 0.3944(2) 0.28432(15) 0.0186(5) Uani 1 d . . .
C39 C 0.4112(2) 0.3803(2) 0.39854(14) 0.0169(5) Uani 1 d . . .
C40 C 0.1980(2) 0.1863(2) 0.11436(14) 0.0161(5) Uani 1 d . . .
C41 C 0.2843(2) 0.1365(2) 0.15445(15) 0.0199(5) Uani 1 d . . .
C42 C 0.1424(2) 0.7750(2) 0.19134(15) 0.0186(5) Uani 1 d . . .
C43 C 0.1071(2) 0.4032(2) 0.40739(15) 0.0182(5) Uani 1 d . . .
C44 C 0.0076(2) 0.4297(2) 0.35124(15) 0.0219(5) Uani 1 d . . .
C45 C 0.3016(2) 0.38154(19) 0.43111(14) 0.0161(5) Uani 1 d . . .
C46 C 0.1730(2) 0.7095(2) 0.32246(15) 0.0171(5) Uani 1 d . . .
C47 C 0.1548(2) 0.5277(2) 0.10373(15) 0.0201(5) Uani 1 d . . .
C48 C 0.5126(2) 0.4088(2) 0.19466(16) 0.0241(6) Uani 1 d . . .
C49 C 0.3517(4) 0.9728(4) 0.4684(3) 0.0580(10) Uani 1 d . . .
C50 C 0.0029(2) 0.2616(2) 0.16755(15) 0.0173(5) Uani 1 d . . .
C51 C 0.2636(2) -0.0072(2) 0.04679(16) 0.0229(6) Uani 1 d . . .
C52 C 0.5081(2) 0.3595(2) 0.44909(15) 0.0215(5) Uani 1 d . . .
C53 C 0.3938(3) 0.3420(2) 0.56383(15) 0.0264(6) Uani 1 d . . .
C54 C 0.1204(2) 0.7925(2) 0.35545(15) 0.0205(5) Uani 1 d . . .
C55 C 0.0783(2) 0.8672(2) 0.30532(17) 0.0228(6) Uani 1 d . . .
C56 C 0.5506(2) 0.8196(2) 0.20678(17) 0.0238(6) Uani 1 d . . .
C57 C -0.0949(2) 0.2885(2) 0.12302(16) 0.0222(6) Uani 1 d . . .
C58 C 0.3179(2) 0.0416(2) 0.12129(17) 0.0243(6) Uani 1 d . . .
C59 C 0.4964(3) 0.3411(2) 0.53340(16) 0.0268(6) Uani 1 d . . .
C60 C 0.1825(3) 0.3610(2) 0.54167(15) 0.0249(6) Uani 1 d . . .
C61 C 0.2925(2) 0.3613(2) 0.51351(15) 0.0211(5) Uani 1 d . . .
C62 C 0.0902(2) 0.8592(2) 0.22309(16) 0.0211(5) Uani 1 d . . .
C63 C 0.4230(3) 0.6628(2) 0.08945(16) 0.0259(6) Uani 1 d . . .
C64 C -0.0204(2) 0.1897(2) 0.22915(16) 0.0219(6) Uani 1 d . . .
C65 C 0.6119(2) 0.3575(2) 0.41298(17) 0.0261(6) Uani 1 d . . .
C66 C 0.5194(3) 0.7354(3) 0.07008(17) 0.0297(6) Uani 1 d . . .
C67 C 0.1745(2) 0.0368(2) 0.00623(15) 0.0199(5) Uani 1 d . . .
C68 C 0.5823(2) 0.8155(2) 0.12797(18) 0.0263(6) Uani 1 d . . .
C69 C 0.6150(2) 0.3752(2) 0.33228(17) 0.0243(6) Uani 1 d . . .
C70 C -0.2262(3) 0.1776(2) 0.2007(2) 0.0353(7) Uani 1 d . . .
C71 C 0.0912(2) 0.3808(2) 0.48908(16) 0.0238(6) Uani 1 d . . .
C72 C -0.1321(3) 0.1477(2) 0.2460(2) 0.0324(7) Uani 1 d . . .
O100 O 0.3748(3) 0.8790(3) 0.4630(2) 0.0731(9) Uani 1 d . . .
C75 C -0.2073(2) 0.2484(2) 0.13927(19) 0.0292(7) Uani 1 d . . .
C76 C 0.3158(7) 1.0195(5) 0.5443(4) 0.116(2) Uani 1 d . . .
H76A H 0.3015 1.0958 0.5371 0.174 Uiso 1 calc R . .
H76B H 0.378 1.0215 0.5893 0.174 Uiso 1 calc R . .
H76C H 0.244 0.9721 0.557 0.174 Uiso 1 calc R . .
H35A H 0.2451 0.4114 0.0537 0.023 Uiso 1 d . . .
H35B H 0.1064 0.3785 0.0294 0.023 Uiso 1 d . . .
H44A H 0.0335 0.4425 0.2972 0.027 Uiso 1 d . . .
H44B H -0.0169 0.4975 0.3734 0.027 Uiso 1 d . . .
H44C H -0.0579 0.3665 0.3461 0.027 Uiso 1 d . . .
H47A H 0.0725 0.5272 0.1139 0.024 Uiso 1 d . . .
H47B H 0.1726 0.5786 0.0602 0.024 Uiso 1 d . . .
H48A H 0.4574 0.4584 0.1784 0.029 Uiso 1 d . . .
H48B H 0.4884 0.3358 0.1637 0.029 Uiso 1 d . . .
H48C H 0.5912 0.4429 0.1832 0.029 Uiso 1 d . . .
H53 H 0.3884 0.3294 0.6199 0.031 Uiso 1 d . . .
H59 H 0.5618 0.3284 0.5681 0.032 Uiso 1 d . . .
H60 H 0.1716 0.3464 0.5965 0.03 Uiso 1 d . . .
H65 H 0.6793 0.3429 0.4453 0.032 Uiso 1 d . . .
H69 H 0.6858 0.3752 0.3084 0.03 Uiso 1 d . . .
H71 H 0.0166 0.3794 0.5078 0.03 Uiso 1 d . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N27 2.022(2) . ?
Cu1 N77 2.047(2) . ?
Cu1 P2 2.2482(10) . ?
Cu1 P3 2.2544(9) . ?
P2 C34 1.840(3) . ?
P2 C37 1.848(3) . ?
P2 C47 1.851(3) . ?
P3 C40 1.832(2) . ?
P3 C50 1.837(3) . ?
P3 C35 1.840(3) . ?
P4 F19 1.588(2) . ?
P4 F24 1.5902(18) . ?
P4 F26 1.6000(19) . ?
P4 F13 1.6026(18) . ?
P4 F11 1.6030(17) . ?
P4 F30 1.6077(18) . ?
F5 C31 1.343(3) . ?
F6 C55 1.329(3) . ?
F7 C46 1.344(3) . ?
F8 C36 1.348(3) . ?
F9 C51 1.341(3) . ?
F10 C41 1.344(3) . ?
F12 C58 1.341(3) . ?
F14 C42 1.343(3) . ?
F15 C68 1.331(3) . ?
F16 C57 1.345(3) . ?
F17 C54 1.342(3) . ?
F18 C56 1.332(3) . ?
F20 C67 1.339(3) . ?
F21 C64 1.350(3) . ?
F22 C66 1.339(3) . ?
F23 C62 1.342(3) . ?
F25 C75 1.339(3) . ?
F28 C70 1.341(3) . ?
F29 C72 1.339(3) . ?
F32 C63 1.337(3) . ?
C101 C49 1.461(6) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
N27 C38 1.333(3) . ?
N27 C39 1.368(3) . ?
N77 C43 1.335(3) . ?
N77 C45 1.371(3) . ?
C31 C67 1.376(3) . ?
C31 C40 1.393(3) . ?
C34 C46 1.391(3) . ?
C34 C42 1.393(3) . ?
C35 C47 1.534(3) . ?
C35 H35A 0.9905 . ?
C35 H35B 0.989 . ?
C36 C56 1.373(4) . ?
C36 C37 1.392(4) . ?
C37 C63 1.393(4) . ?
C38 C69 1.415(4) . ?
C38 C48 1.498(4) . ?
C39 C52 1.403(4) . ?
C39 C45 1.439(4) . ?
C40 C41 1.391(4) . ?
C41 C58 1.379(4) . ?
C42 C62 1.381(4) . ?
C43 C71 1.414(3) . ?
C43 C44 1.500(4) . ?
C44 H44A 0.982 . ?
C44 H44B 0.9792 . ?
C44 H44C 0.9779 . ?
C45 C61 1.406(3) . ?
C46 C54 1.381(4) . ?
C47 H47A 0.991 . ?
C47 H47B 0.9886 . ?
C48 H48A 0.9833 . ?
C48 H48B 0.9767 . ?
C48 H48C 0.9814 . ?
C49 O100 1.214(5) . ?
C49 C76 1.473(7) . ?
C50 C57 1.391(4) . ?
C50 C64 1.393(4) . ?
C51 C58 1.374(4) . ?
C51 C67 1.380(4) . ?
C52 C65 1.408(4) . ?
C52 C59 1.437(4) . ?
C53 C59 1.347(4) . ?
C53 C61 1.435(4) . ?
C53 H53 0.9525 . ?
C54 C55 1.378(4) . ?
C55 C62 1.377(4) . ?
C56 C68 1.388(4) . ?
C57 C75 1.377(4) . ?
C59 H59 0.9469 . ?
C60 C71 1.367(4) . ?
C60 C61 1.410(4) . ?
C60 H60 0.948 . ?
C63 C66 1.381(4) . ?
C64 C72 1.379(4) . ?
C65 C69 1.363(4) . ?
C65 H65 0.9534 . ?
C66 C68 1.377(4) . ?
C69 H69 0.9509 . ?
C70 C75 1.375(5) . ?
C70 C72 1.378(5) . ?
C71 H71 0.9522 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?

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
N27 Cu1 N77 83.22(8) . . ?
N27 Cu1 P2 119.90(6) . . ?
N77 Cu1 P2 125.06(6) . . ?
N27 Cu1 P3 121.74(6) . . ?
N77 Cu1 P3 118.07(6) . . ?
P2 Cu1 P3 92.34(4) . . ?
C34 P2 C37 98.89(11) . . ?
C34 P2 C47 103.25(12) . . ?
C37 P2 C47 106.70(12) . . ?
C34 P2 Cu1 121.33(8) . . ?
C37 P2 Cu1 122.08(8) . . ?
C47 P2 Cu1 102.62(8) . . ?
C40 P3 C50 99.44(11) . . ?
C40 P3 C35 103.23(11) . . ?
C50 P3 C35 109.13(12) . . ?
C40 P3 Cu1 125.49(9) . . ?
C50 P3 Cu1 116.41(8) . . ?
C35 P3 Cu1 101.95(9) . . ?
F19 P4 F24 90.98(11) . . ?
F19 P4 F26 178.91(12) . . ?
F24 P4 F26 90.11(11) . . ?
F19 P4 F13 89.75(11) . . ?
F24 P4 F13 90.64(10) . . ?
F26 P4 F13 90.28(10) . . ?
F19 P4 F11 89.73(10) . . ?
F24 P4 F11 179.21(11) . . ?
F26 P4 F11 89.18(10) . . ?
F13 P4 F11 89.73(10) . . ?
F19 P4 F30 90.19(10) . . ?
F24 P4 F30 89.78(10) . . ?
F26 P4 F30 89.77(10) . . ?
F13 P4 F30 179.58(10) . . ?
F11 P4 F30 89.85(10) . . ?
C49 C101 H10A 109.5 . . ?
C49 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C49 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C38 N27 C39 119.5(2) . . ?
C38 N27 Cu1 129.12(17) . . ?
C39 N27 Cu1 111.36(16) . . ?
C43 N77 C45 118.7(2) . . ?
C43 N77 Cu1 130.79(17) . . ?
C45 N77 Cu1 110.46(16) . . ?
F5 C31 C67 117.6(2) . . ?
F5 C31 C40 119.9(2) . . ?
C67 C31 C40 122.5(2) . . ?
C46 C34 C42 115.9(2) . . ?
C46 C34 P2 120.67(18) . . ?
C42 C34 P2 123.41(19) . . ?
C47 C35 P3 111.16(17) . . ?
C47 C35 H35A 109.4 . . ?
P3 C35 H35A 109.3 . . ?
C47 C35 H35B 109.4 . . ?
P3 C35 H35B 109.4 . . ?
H35A C35 H35B 108.1 . . ?
F8 C36 C56 117.2(2) . . ?
F8 C36 C37 119.2(2) . . ?
C56 C36 C37 123.6(2) . . ?
C36 C37 C63 115.4(2) . . ?
C36 C37 P2 118.03(18) . . ?
C63 C37 P2 126.5(2) . . ?
N27 C38 C69 120.7(2) . . ?
N27 C38 C48 117.8(2) . . ?
C69 C38 C48 121.6(2) . . ?
N27 C39 C52 122.6(2) . . ?
N27 C39 C45 117.5(2) . . ?
C52 C39 C45 120.0(2) . . ?
C41 C40 C31 116.2(2) . . ?
C41 C40 P3 121.41(18) . . ?
C31 C40 P3 122.37(19) . . ?
F10 C41 C58 117.1(2) . . ?
F10 C41 C40 120.6(2) . . ?
C58 C41 C40 122.3(2) . . ?
F14 C42 C62 117.8(2) . . ?
F14 C42 C34 119.7(2) . . ?
C62 C42 C34 122.5(2) . . ?
N77 C43 C71 121.2(2) . . ?
N77 C43 C44 118.9(2) . . ?
C71 C43 C44 120.0(2) . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 109.4 . . ?
C43 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.7 . . ?
N77 C45 C61 122.9(2) . . ?
N77 C45 C39 117.5(2) . . ?
C61 C45 C39 119.6(2) . . ?
F7 C46 C54 116.6(2) . . ?
F7 C46 C34 120.9(2) . . ?
C54 C46 C34 122.5(2) . . ?
C35 C47 P2 112.39(17) . . ?
C35 C47 H47A 109.1 . . ?
P2 C47 H47A 109 . . ?
C35 C47 H47B 109.2 . . ?
P2 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C38 C48 H48A 109.3 . . ?
C38 C48 H48B 109.8 . . ?
H48A C48 H48B 109.5 . . ?
C38 C48 H48C 109.5 . . ?
H48A C48 H48C 109.1 . . ?
H48B C48 H48C 109.6 . . ?
O100 C49 C101 122.5(5) . . ?
O100 C49 C76 121.4(5) . . ?
C101 C49 C76 116.1(5) . . ?
C57 C50 C64 115.5(2) . . ?
C57 C50 P3 128.0(2) . . ?
C64 C50 P3 116.43(19) . . ?
F9 C51 C58 119.8(2) . . ?
F9 C51 C67 119.9(2) . . ?
C58 C51 C67 120.3(2) . . ?
C39 C52 C65 117.0(2) . . ?
C39 C52 C59 119.1(2) . . ?
C65 C52 C59 123.9(2) . . ?
C59 C53 C61 121.4(2) . . ?
C59 C53 H53 119.3 . . ?
C61 C53 H53 119.3 . . ?
F17 C54 C55 119.9(2) . . ?
F17 C54 C46 120.5(2) . . ?
C55 C54 C46 119.6(2) . . ?
F6 C55 C62 120.4(2) . . ?
F6 C55 C54 119.7(2) . . ?
C62 C55 C54 119.9(2) . . ?
F18 C56 C36 121.0(2) . . ?
F18 C56 C68 119.9(2) . . ?
C36 C56 C68 119.1(2) . . ?
F16 C57 C75 117.0(2) . . ?
F16 C57 C50 120.5(2) . . ?
C75 C57 C50 122.5(3) . . ?
F12 C58 C51 120.1(2) . . ?
F12 C58 C41 120.5(2) . . ?
C51 C58 C41 119.4(2) . . ?
C53 C59 C52 121.0(2) . . ?
C53 C59 H59 119.5 . . ?
C52 C59 H59 119.5 . . ?
C71 C60 C61 119.5(2) . . ?
C71 C60 H60 120.2 . . ?
C61 C60 H60 120.3 . . ?
C45 C61 C60 117.2(2) . . ?
C45 C61 C53 119.0(2) . . ?
C60 C61 C53 123.8(2) . . ?
F23 C62 C55 120.1(2) . . ?
F23 C62 C42 120.3(2) . . ?
C55 C62 C42 119.5(2) . . ?
F32 C63 C66 117.0(2) . . ?
F32 C63 C37 120.8(2) . . ?
C66 C63 C37 122.2(3) . . ?
F21 C64 C72 118.4(2) . . ?
F21 C64 C50 118.5(2) . . ?
C72 C64 C50 123.1(3) . . ?
C69 C65 C52 120.0(2) . . ?
C69 C65 H65 120.5 . . ?
C52 C65 H65 119.4 . . ?
F22 C66 C68 119.0(3) . . ?
F22 C66 C63 120.7(3) . . ?
C68 C66 C63 120.3(3) . . ?
F20 C67 C31 121.0(2) . . ?
F20 C67 C51 119.8(2) . . ?
C31 C67 C51 119.2(2) . . ?
F15 C68 C66 121.1(3) . . ?
F15 C68 C56 119.6(3) . . ?
C66 C68 C56 119.3(2) . . ?
C65 C69 C38 120.2(2) . . ?
C65 C69 H69 119.8 . . ?
C38 C69 H69 120.1 . . ?
F28 C70 C75 120.0(3) . . ?
F28 C70 C72 120.4(3) . . ?
C75 C70 C72 119.6(3) . . ?
C60 C71 C43 120.4(2) . . ?
C60 C71 H71 119.5 . . ?
C43 C71 H71 120 . . ?
F29 C72 C70 120.0(3) . . ?
F29 C72 C64 120.6(3) . . ?
C70 C72 C64 119.3(3) . . ?
F25 C75 C70 119.3(3) . . ?
F25 C75 C57 120.6(3) . . ?
C70 C75 C57 120.1(3) . . ?
C49 C76 H76A 109.5 . . ?
C49 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C49 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N27 Cu1 P2 C34 -110.44(11) . . . . ?
N77 Cu1 P2 C34 -6.71(12) . . . . ?
P3 Cu1 P2 C34 120.45(10) . . . . ?
N27 Cu1 P2 C37 16.08(12) . . . . ?
N77 Cu1 P2 C37 119.80(12) . . . . ?
P3 Cu1 P2 C37 -113.04(10) . . . . ?
N27 Cu1 P2 C47 135.28(11) . . . . ?
N77 Cu1 P2 C47 -121.00(12) . . . . ?
P3 Cu1 P2 C47 6.16(9) . . . . ?
N27 Cu1 P3 C40 4.08(12) . . . . ?
N77 Cu1 P3 C40 -95.86(12) . . . . ?
P2 Cu1 P3 C40 131.81(10) . . . . ?
N27 Cu1 P3 C50 129.46(11) . . . . ?
N77 Cu1 P3 C50 29.52(11) . . . . ?
P2 Cu1 P3 C50 -102.81(9) . . . . ?
N27 Cu1 P3 C35 -111.90(11) . . . . ?
N77 Cu1 P3 C35 148.15(11) . . . . ?
P2 Cu1 P3 C35 15.83(9) . . . . ?
N77 Cu1 N27 C38 178.4(2) . . . . ?
P2 Cu1 N27 C38 -54.8(2) . . . . ?
P3 Cu1 N27 C38 59.4(2) . . . . ?
N77 Cu1 N27 C39 -1.07(16) . . . . ?
P2 Cu1 N27 C39 125.73(14) . . . . ?
P3 Cu1 N27 C39 -119.99(15) . . . . ?
N27 Cu1 N77 C43 -178.5(2) . . . . ?
P2 Cu1 N77 C43 59.5(2) . . . . ?
P3 Cu1 N77 C43 -56.1(2) . . . . ?
N27 Cu1 N77 C45 0.45(15) . . . . ?
P2 Cu1 N77 C45 -121.55(14) . . . . ?
P3 Cu1 N77 C45 122.93(14) . . . . ?
C37 P2 C34 C46 -113.4(2) . . . . ?
C47 P2 C34 C46 136.9(2) . . . . ?
Cu1 P2 C34 C46 23.0(2) . . . . ?
C37 P2 C34 C42 65.3(2) . . . . ?
C47 P2 C34 C42 -44.3(2) . . . . ?
Cu1 P2 C34 C42 -158.28(18) . . . . ?
C40 P3 C35 C47 -171.76(18) . . . . ?
C50 P3 C35 C47 83.18(19) . . . . ?
Cu1 P3 C35 C47 -40.51(19) . . . . ?
F8 C36 C37 C63 -177.1(2) . . . . ?
C56 C36 C37 C63 3.3(4) . . . . ?
F8 C36 C37 P2 3.0(3) . . . . ?
C56 C36 C37 P2 -176.5(2) . . . . ?
C34 P2 C37 C36 52.9(2) . . . . ?
C47 P2 C37 C36 159.74(19) . . . . ?
Cu1 P2 C37 C36 -83.1(2) . . . . ?
C34 P2 C37 C63 -126.9(2) . . . . ?
C47 P2 C37 C63 -20.1(3) . . . . ?
Cu1 P2 C37 C63 97.1(2) . . . . ?
C39 N27 C38 C69 -1.8(4) . . . . ?
Cu1 N27 C38 C69 178.85(18) . . . . ?
C39 N27 C38 C48 177.0(2) . . . . ?
Cu1 N27 C38 C48 -2.4(3) . . . . ?
C38 N27 C39 C52 1.0(4) . . . . ?
Cu1 N27 C39 C52 -179.51(19) . . . . ?
C38 N27 C39 C45 -178.0(2) . . . . ?
Cu1 N27 C39 C45 1.5(3) . . . . ?
F5 C31 C40 C41 178.2(2) . . . . ?
C67 C31 C40 C41 -1.3(4) . . . . ?
F5 C31 C40 P3 -1.2(3) . . . . ?
C67 C31 C40 P3 179.35(19) . . . . ?
C50 P3 C40 C41 -119.4(2) . . . . ?
C35 P3 C40 C41 128.2(2) . . . . ?
Cu1 P3 C40 C41 12.8(2) . . . . ?
C50 P3 C40 C31 59.9(2) . . . . ?
C35 P3 C40 C31 -52.5(2) . . . . ?
Cu1 P3 C40 C31 -167.87(16) . . . . ?
C31 C40 C41 F10 -177.3(2) . . . . ?
P3 C40 C41 F10 2.1(3) . . . . ?
C31 C40 C41 C58 2.4(4) . . . . ?
P3 C40 C41 C58 -178.3(2) . . . . ?
C46 C34 C42 F14 178.3(2) . . . . ?
P2 C34 C42 F14 -0.5(3) . . . . ?
C46 C34 C42 C62 -1.9(4) . . . . ?
P2 C34 C42 C62 179.3(2) . . . . ?
C45 N77 C43 C71 -1.0(3) . . . . ?
Cu1 N77 C43 C71 177.89(18) . . . . ?
C45 N77 C43 C44 178.2(2) . . . . ?
Cu1 N77 C43 C44 -2.9(3) . . . . ?
C43 N77 C45 C61 -0.6(3) . . . . ?
Cu1 N77 C45 C61 -179.71(19) . . . . ?
C43 N77 C45 C39 179.4(2) . . . . ?
Cu1 N77 C45 C39 0.2(3) . . . . ?
N27 C39 C45 N77 -1.2(3) . . . . ?
C52 C39 C45 N77 179.8(2) . . . . ?
N27 C39 C45 C61 178.7(2) . . . . ?
C52 C39 C45 C61 -0.3(4) . . . . ?
C42 C34 C46 F7 -177.5(2) . . . . ?
P2 C34 C46 F7 1.3(3) . . . . ?
C42 C34 C46 C54 2.4(4) . . . . ?
P2 C34 C46 C54 -178.8(2) . . . . ?
P3 C35 C47 P2 50.3(2) . . . . ?
C34 P2 C47 C35 -160.17(18) . . . . ?
C37 P2 C47 C35 96.16(19) . . . . ?
Cu1 P2 C47 C35 -33.29(19) . . . . ?
C40 P3 C50 C57 -110.3(2) . . . . ?
C35 P3 C50 C57 -2.7(3) . . . . ?
Cu1 P3 C50 C57 112.0(2) . . . . ?
C40 P3 C50 C64 73.0(2) . . . . ?
C35 P3 C50 C64 -179.32(18) . . . . ?
Cu1 P3 C50 C64 -64.7(2) . . . . ?
N27 C39 C52 C65 -0.1(4) . . . . ?
C45 C39 C52 C65 178.9(2) . . . . ?
N27 C39 C52 C59 -179.7(2) . . . . ?
C45 C39 C52 C59 -0.8(4) . . . . ?
F7 C46 C54 F17 -2.2(4) . . . . ?
C34 C46 C54 F17 177.9(2) . . . . ?
F7 C46 C54 C55 178.8(2) . . . . ?
C34 C46 C54 C55 -1.2(4) . . . . ?
F17 C54 C55 F6 -0.2(4) . . . . ?
C46 C54 C55 F6 178.9(2) . . . . ?
F17 C54 C55 C62 -179.7(2) . . . . ?
C46 C54 C55 C62 -0.7(4) . . . . ?
F8 C36 C56 F18 -0.9(4) . . . . ?
C37 C36 C56 F18 178.6(2) . . . . ?
F8 C36 C56 C68 -179.5(2) . . . . ?
C37 C36 C56 C68 0.0(4) . . . . ?
C64 C50 C57 F16 -179.6(2) . . . . ?
P3 C50 C57 F16 3.7(3) . . . . ?
C64 C50 C57 C75 1.0(4) . . . . ?
P3 C50 C57 C75 -175.7(2) . . . . ?
F9 C51 C58 F12 -2.1(4) . . . . ?
C67 C51 C58 F12 178.5(2) . . . . ?
F9 C51 C58 C41 178.0(2) . . . . ?
C67 C51 C58 C41 -1.4(4) . . . . ?
F10 C41 C58 F12 -1.3(4) . . . . ?
C40 C41 C58 F12 179.0(2) . . . . ?
F10 C41 C58 C51 178.6(2) . . . . ?
C40 C41 C58 C51 -1.1(4) . . . . ?
C61 C53 C59 C52 0.0(4) . . . . ?
C39 C52 C59 C53 0.9(4) . . . . ?
C65 C52 C59 C53 -178.7(3) . . . . ?
N77 C45 C61 C60 1.4(4) . . . . ?
C39 C45 C61 C60 -178.6(2) . . . . ?
N77 C45 C61 C53 -178.9(2) . . . . ?
C39 C45 C61 C53 1.2(4) . . . . ?
C71 C60 C61 C45 -0.5(4) . . . . ?
C71 C60 C61 C53 179.7(3) . . . . ?
C59 C53 C61 C45 -1.1(4) . . . . ?
C59 C53 C61 C60 178.7(3) . . . . ?
F6 C55 C62 F23 1.1(4) . . . . ?
C54 C55 C62 F23 -179.4(2) . . . . ?
F6 C55 C62 C42 -178.4(2) . . . . ?
C54 C55 C62 C42 1.2(4) . . . . ?
F14 C42 C62 F23 0.6(4) . . . . ?
C34 C42 C62 F23 -179.3(2) . . . . ?
F14 C42 C62 C55 -180.0(2) . . . . ?
C34 C42 C62 C55 0.2(4) . . . . ?
C36 C37 C63 F32 175.3(2) . . . . ?
P2 C37 C63 F32 -4.8(4) . . . . ?
C36 C37 C63 C66 -3.9(4) . . . . ?
P2 C37 C63 C66 175.9(2) . . . . ?
C57 C50 C64 F21 -178.9(2) . . . . ?
P3 C50 C64 F21 -1.8(3) . . . . ?
C57 C50 C64 C72 -0.3(4) . . . . ?
P3 C50 C64 C72 176.7(2) . . . . ?
C39 C52 C65 C69 0.0(4) . . . . ?
C59 C52 C65 C69 179.6(3) . . . . ?
F32 C63 C66 F22 1.8(4) . . . . ?
C37 C63 C66 F22 -178.9(3) . . . . ?
F32 C63 C66 C68 -178.1(3) . . . . ?
C37 C63 C66 C68 1.2(5) . . . . ?
F5 C31 C67 F20 0.7(3) . . . . ?
C40 C31 C67 F20 -179.8(2) . . . . ?
F5 C31 C67 C51 179.5(2) . . . . ?
C40 C31 C67 C51 -1.0(4) . . . . ?
F9 C51 C67 F20 1.8(4) . . . . ?
C58 C51 C67 F20 -178.8(2) . . . . ?
F9 C51 C67 C31 -177.0(2) . . . . ?
C58 C51 C67 C31 2.4(4) . . . . ?
F22 C66 C68 F15 2.4(4) . . . . ?
C63 C66 C68 F15 -177.7(3) . . . . ?
F22 C66 C68 C56 -177.5(3) . . . . ?
C63 C66 C68 C56 2.4(4) . . . . ?
F18 C56 C68 F15 -1.5(4) . . . . ?
C36 C56 C68 F15 177.1(2) . . . . ?
F18 C56 C68 C66 178.4(3) . . . . ?
C36 C56 C68 C66 -3.0(4) . . . . ?
C52 C65 C69 C38 -0.7(4) . . . . ?
N27 C38 C69 C65 1.6(4) . . . . ?
C48 C38 C69 C65 -177.1(3) . . . . ?
C61 C60 C71 C43 -1.0(4) . . . . ?
N77 C43 C71 C60 1.9(4) . . . . ?
C44 C43 C71 C60 -177.4(2) . . . . ?
F28 C70 C72 F29 -1.2(4) . . . . ?
C75 C70 C72 F29 178.6(3) . . . . ?
F28 C70 C72 C64 -179.7(3) . . . . ?
C75 C70 C72 C64 0.2(4) . . . . ?
F21 C64 C72 F29 -0.1(4) . . . . ?
C50 C64 C72 F29 -178.7(2) . . . . ?
F21 C64 C72 C70 178.3(2) . . . . ?
C50 C64 C72 C70 -0.2(4) . . . . ?
F28 C70 C75 F25 -0.7(4) . . . . ?
C72 C70 C75 F25 179.4(3) . . . . ?
F28 C70 C75 C57 -179.7(2) . . . . ?
C72 C70 C75 C57 0.4(4) . . . . ?
F16 C57 C75 F25 0.5(4) . . . . ?
C50 C57 C75 F25 180.0(2) . . . . ?
F16 C57 C75 C70 179.5(2) . . . . ?
C50 C57 C75 C70 -1.0(4) . . . . ?
####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1522410'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-01-22 downloaded from the CCDC.
;
_publcif_datablock.id            {222be196-6af3-4987-b42a-30df4c7d350f}

_audit_creation_date             2016-09-16T13:55:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C43 H22 Cu F26 N2 O P3'
_chemical_formula_weight         1233.09

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.522(9)
_cell_length_b                   18.331(12)
_cell_length_c                   20.77(1)
_cell_angle_alpha                90
_cell_angle_beta                 108.75(4)
_cell_angle_gamma                90
_cell_volume                     4515(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9168
_cell_measurement_theta_min      5.2821
_cell_measurement_theta_max      27.4835

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

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none

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

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_ambient_temperature      123
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            40998
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         5.28
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.968
_reflns_number_total             9884
_reflns_number_gt                7766
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

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

_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)+(0.1140P)²+13.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9884
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.2582
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.931
_refine_diff_density_min         -0.761

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu1 Cu 0.26767(6) 0.18259(3) 0.54771(4) 0.0238(2) Uani 1 d . . .
P1 P 0.44917(12) 0.21313(8) 0.60382(8) 0.0259(3) Uani 1 d . . .
P2 P 0.21399(12) 0.29818(7) 0.54074(8) 0.0238(3) Uani 1 d . . .
P3 P 0.34930(15) 0.21374(9) 0.81353(9) 0.0347(4) Uani 1 d . . .
F12 F -0.0180(3) 0.24952(18) 0.51235(17) 0.0300(8) Uani 1 d . . .
F7 F 0.1036(3) 0.24847(18) 0.39393(18) 0.0328(8) Uani 1 d . . .
F13 F -0.1566(3) 0.25368(19) 0.58866(19) 0.0350(8) Uani 1 d . . .
F14 F -0.0864(3) 0.3158(2) 0.7140(2) 0.0388(9) Uani 1 d . . .
F16 F 0.2573(3) 0.38068(19) 0.68426(19) 0.0351(8) Uani 1 d . . .
F21 F 0.4997(3) 0.08334(19) 0.5375(2) 0.0363(8) Uani 1 d . . .
F15 F 0.1202(3) 0.3812(2) 0.75917(18) 0.0386(9) Uani 1 d . . .
F8 F -0.0056(3) 0.3294(2) 0.28384(19) 0.0396(9) Uani 1 d . . .
F18 F 0.6769(4) 0.3194(2) 0.4506(2) 0.0522(11) Uani 1 d . . .
F11 F 0.1555(3) 0.46011(18) 0.53141(18) 0.0366(9) Uani 1 d . . .
F10 F 0.0410(4) 0.5391(2) 0.4214(2) 0.0475(11) Uani 1 d . . .
F17 F 0.5827(3) 0.3365(2) 0.5479(2) 0.0427(9) Uani 1 d . . .
F20 F 0.5856(3) 0.0690(2) 0.4340(2) 0.0450(10) Uani 1 d . . .
F19 F 0.6753(4) 0.1873(3) 0.3906(2) 0.0496(11) Uani 1 d . . .
F6 F 0.3421(4) 0.2200(3) 0.7345(2) 0.0504(11) Uani 1 d . . .
F9 F -0.0386(4) 0.4740(2) 0.2976(2) 0.0477(10) Uani 1 d . . .
F22 F 0.6719(3) 0.2727(2) 0.7062(2) 0.0494(11) Uani 1 d . . .
F26 F 0.4332(4) 0.0657(2) 0.6650(3) 0.0577(13) Uani 1 d . . .
F3 F 0.3558(4) 0.2086(2) 0.8920(2) 0.0492(10) Uani 1 d . . .
N2 N 0.1854(4) 0.1089(2) 0.5881(2) 0.0210(9) Uani 1 d . . .
N1 N 0.2443(4) 0.1058(3) 0.4748(3) 0.0257(10) Uani 1 d . . .
C8 C 0.1105(5) -0.0822(3) 0.5326(3) 0.0249(12) Uani 1 d . . .
H8 H 0.0801 -0.1249 0.5459 0.03 Uiso 1 calc R . .
C6 C 0.1387(5) -0.0834(3) 0.4748(3) 0.0278(12) Uani 1 d . . .
H6 H 0.1263 -0.1268 0.4484 0.033 Uiso 1 calc R . .
C38 C -0.0180(5) 0.3159(3) 0.6761(3) 0.0265(12) Uani 1 d . . .
C28 C 0.3461(5) 0.3503(3) 0.5732(3) 0.0281(13) Uani 1 d . . .
H28A H 0.3748 0.3612 0.535 0.034 Uiso 1 calc R . .
H28B H 0.3304 0.3973 0.5918 0.034 Uiso 1 calc R . .
C9 C 0.1255(4) -0.0184(3) 0.5739(3) 0.0212(11) Uani 1 d . . .
C30 C 0.0931(5) 0.3209(3) 0.4028(3) 0.0266(12) Uani 1 d . . .
C4 C 0.1863(4) -0.0216(3) 0.4524(3) 0.0225(11) Uani 1 d . . .
C14 C 0.0546(6) -0.0803(3) 0.6628(3) 0.0333(14) Uani 1 d . . .
H14A H 0.0485 -0.1219 0.6321 0.05 Uiso 1 calc R . .
H14B H -0.0197 -0.0694 0.6666 0.05 Uiso 1 calc R . .
H14C H 0.1073 -0.0923 0.7078 0.05 Uiso 1 calc R . .
C35 C 0.1258(5) 0.3136(3) 0.5955(3) 0.0232(11) Uani 1 d . . .
F4 F 0.2227(4) 0.2405(3) 0.7928(3) 0.0693(15) Uani 1 d . . .
C5 C 0.2007(4) 0.0425(3) 0.4917(3) 0.0203(11) Uani 1 d . . .
F23 F 0.7996(4) 0.2133(4) 0.8232(2) 0.0782(18) Uani 1 d . . .
F5 F 0.3886(6) 0.2964(3) 0.8255(3) 0.0787(18) Uani 1 d . . .
C39 C -0.0536(5) 0.2840(3) 0.6125(3) 0.0280(13) Uani 1 d . . .
C12 C 0.1570(5) 0.1112(3) 0.6445(3) 0.0250(12) Uani 1 d . . .
H12 H 0.1668 0.1557 0.6692 0.03 Uiso 1 calc R . .
C7 C 0.1692(4) 0.0446(3) 0.5530(3) 0.0205(11) Uani 1 d . . .
C22 C 0.5819(5) 0.2690(3) 0.5217(3) 0.0333(14) Uani 1 d . . .
C36 C 0.1574(5) 0.3474(3) 0.6594(3) 0.0262(12) Uani 1 d . . .
C11 C 0.1132(5) 0.0509(3) 0.6692(3) 0.0257(12) Uani 1 d . . .
H11 H 0.0943 0.0553 0.7098 0.031 Uiso 1 calc R . .
C10 C 0.0974(5) -0.0148(3) 0.6348(3) 0.0256(12) Uani 1 d . . .
C3 C 0.2201(5) -0.0208(3) 0.3934(3) 0.0277(12) Uani 1 d . . .
C13 C 0.2063(6) -0.0875(4) 0.3494(3) 0.0347(14) Uani 1 d . . .
H13A H 0.1723 -0.1267 0.3682 0.052 Uiso 1 calc R . .
H13B H 0.2803 -0.1032 0.3479 0.052 Uiso 1 calc R . .
H13C H 0.1574 -0.0759 0.3032 0.052 Uiso 1 calc R . .
C21 C 0.5340(5) 0.2101(3) 0.5455(3) 0.0302(13) Uani 1 d . . .
C40 C 0.0182(5) 0.2825(3) 0.5739(3) 0.0250(12) Uani 1 d . . .
C26 C 0.5398(5) 0.1439(3) 0.5155(3) 0.0300(13) Uani 1 d . . .
C24 C 0.6311(6) 0.1949(4) 0.4411(3) 0.0373(15) Uani 1 d . . .
C20 C 0.5454(5) 0.1724(4) 0.6823(3) 0.0338(14) Uani 1 d . . .
C33 C 0.0570(5) 0.4674(3) 0.4153(3) 0.0329(14) Uani 1 d . . .
C37 C 0.0870(5) 0.3480(3) 0.6991(3) 0.0282(12) Uani 1 d . . .
F24 F 0.7514(5) 0.0774(4) 0.8594(3) 0.095(2) Uani 1 d . . .
C32 C 0.0169(5) 0.4346(3) 0.3525(3) 0.0334(14) Uani 1 d . . .
C1 C 0.2757(5) 0.1051(3) 0.4186(3) 0.0251(12) Uani 1 d . . .
H1 H 0.3058 0.1483 0.406 0.03 Uiso 1 calc R . .
C25 C 0.5853(6) 0.1353(4) 0.4629(3) 0.0371(15) Uani 1 d . . .
C27 C 0.4373(5) 0.3090(3) 0.6288(3) 0.0292(13) Uani 1 d . . .
H27A H 0.4184 0.31 0.6716 0.035 Uiso 1 calc R . .
H27B H 0.5108 0.3338 0.6373 0.035 Uiso 1 calc R . .
F25 F 0.5669(5) 0.0034(3) 0.7775(3) 0.094(2) Uani 1 d . . .
C31 C 0.0346(5) 0.3607(3) 0.3452(3) 0.0311(13) Uani 1 d . . .
C34 C 0.1153(5) 0.4263(3) 0.4708(3) 0.0284(12) Uani 1 d . . .
F1 F 0.4762(5) 0.1907(4) 0.8324(3) 0.098(2) Uani 1 d . . .
C2 C 0.2656(5) 0.0431(3) 0.3784(3) 0.0303(13) Uani 1 d . . .
H2 H 0.2905 0.0448 0.3398 0.036 Uiso 1 calc R . .
C29 C 0.1348(5) 0.3518(3) 0.4656(3) 0.0255(12) Uani 1 d . . .
C54 C 0.5232(6) 0.1046(4) 0.7032(4) 0.0445(18) Uani 1 d . . .
C23 C 0.6300(5) 0.2616(4) 0.4705(3) 0.0378(15) Uani 1 d . . .
F2 F 0.3058(6) 0.1329(3) 0.8010(3) 0.094(2) Uani 1 d . . .
C57 C 0.7085(7) 0.1765(6) 0.7842(4) 0.058(3) Uani 1 d . . .
C58 C 0.6409(6) 0.2072(4) 0.7240(3) 0.0386(16) Uani 1 d . . .
C60 C 0.6856(8) 0.1092(6) 0.8017(4) 0.063(3) Uani 1 d . . .
C61 C 0.5937(8) 0.0726(5) 0.7613(5) 0.059(3) Uani 1 d . . .
C101 C 0.2952(9) 0.9713(5) 0.8454(5) 0.066(2) Uiso 1 d . 1 A
C102 C 0.3602(9) 1.0072(6) 0.9096(6) 0.076(3) Uiso 1 d . 1 A
H10A H 0.3132 1.0116 0.9391 0.114 Uiso 1 calc R 1 A
H10B H 0.3834 1.0559 0.8998 0.114 Uiso 1 calc R 1 A
H10C H 0.4272 0.9781 0.9326 0.114 Uiso 1 calc R 1 A
O100 O 0.1991(13) 0.9620(8) 0.8422(7) 0.161(5) Uiso 1 d . 1 A
C100 C 0.3383(17) 0.9600(11) 0.7964(10) 0.146(6) Uiso 1 d . 1 A
H10D H 0.2822 0.936 0.7581 0.219 Uiso 1 calc R 1 A
H10E H 0.4051 0.9288 0.8131 0.219 Uiso 1 calc R 1 A
H10F H 0.3598 1.0068 0.7813 0.219 Uiso 1 calc R 1 A



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.019(5) . ?
Cu1 N2 2.036(4) . ?
Cu1 P2 2.2134(15) . ?
Cu1 P1 2.2657(16) . ?
P1 C20 1.844(6) . ?
P1 C21 1.851(7) . ?
P1 C27 1.852(6) . ?
P2 C28 1.840(6) . ?
P2 C29 1.841(6) . ?
P2 C35 1.845(6) . ?
P3 F1 1.567(5) . ?
P3 F2 1.572(5) . ?
P3 F4 1.582(5) . ?
P3 F5 1.588(5) . ?
P3 F3 1.609(5) . ?
P3 F6 1.619(5) . ?
F12 C40 1.353(6) . ?
F7 C30 1.353(6) . ?
F13 C39 1.344(7) . ?
F14 C38 1.336(7) . ?
F16 C36 1.338(6) . ?
F21 C26 1.357(7) . ?
F15 C37 1.329(7) . ?
F8 C31 1.340(7) . ?
F18 C23 1.339(7) . ?
F11 C34 1.347(7) . ?
F10 C33 1.341(7) . ?
F17 C22 1.350(8) . ?
F20 C25 1.355(8) . ?
F19 C24 1.340(8) . ?
F9 C32 1.341(7) . ?
F22 C58 1.350(9) . ?
F26 C54 1.354(9) . ?
N2 C12 1.329(7) . ?
N2 C7 1.366(7) . ?
N1 C1 1.346(7) . ?
N1 C5 1.374(7) . ?
C8 C6 1.355(9) . ?
C8 C9 1.428(8) . ?
C8 H8 0.95 . ?
C6 C4 1.426(8) . ?
C6 H6 0.95 . ?
C38 C37 1.378(8) . ?
C38 C39 1.380(8) . ?
C28 C27 1.538(8) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C9 C7 1.406(7) . ?
C9 C10 1.417(8) . ?
C30 C29 1.362(8) . ?
C30 C31 1.392(9) . ?
C4 C5 1.409(7) . ?
C4 C3 1.420(8) . ?
C14 C10 1.506(8) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C35 C40 1.397(8) . ?
C35 C36 1.401(8) . ?
C5 C7 1.450(8) . ?
F23 C57 1.348(11) . ?
C39 C40 1.385(9) . ?
C12 C11 1.401(8) . ?
C12 H12 0.95 . ?
C22 C23 1.389(10) . ?
C22 C21 1.400(8) . ?
C36 C37 1.386(9) . ?
C11 C10 1.382(8) . ?
C11 H11 0.95 . ?
C3 C2 1.382(9) . ?
C3 C13 1.503(8) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C21 C26 1.377(9) . ?
C26 C25 1.394(9) . ?
C24 C23 1.368(10) . ?
C24 C25 1.377(10) . ?
C20 C54 1.375(10) . ?
C20 C58 1.386(10) . ?
C33 C34 1.373(9) . ?
C33 C32 1.376(9) . ?
F24 C60 1.350(9) . ?
C32 C31 1.387(9) . ?
C1 C2 1.391(8) . ?
C1 H1 0.95 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
F25 C61 1.381(10) . ?
C34 C29 1.399(8) . ?
C2 H2 0.95 . ?
C54 C61 1.376(11) . ?
C57 C60 1.344(14) . ?
C57 C58 1.383(10) . ?
C60 C61 1.362(14) . ?
C101 O100 1.196(15) . ?
C101 C100 1.314(19) . ?
C101 C102 1.475(14) . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C100 H10D 0.98 . ?
C100 H10E 0.98 . ?
C100 H10F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 82.86(19) . . ?
N1 Cu1 P2 130.61(14) . . ?
N2 Cu1 P2 118.60(13) . . ?
N1 Cu1 P1 115.94(14) . . ?
N2 Cu1 P1 120.59(14) . . ?
P2 Cu1 P1 91.75(6) . . ?
C20 P1 C21 102.5(3) . . ?
C20 P1 C27 103.0(3) . . ?
C21 P1 C27 109.1(3) . . ?
C20 P1 Cu1 128.1(2) . . ?
C21 P1 Cu1 110.4(2) . . ?
C27 P1 Cu1 102.77(19) . . ?
C28 P2 C29 102.0(3) . . ?
C28 P2 C35 109.9(3) . . ?
C29 P2 C35 100.1(3) . . ?
C28 P2 Cu1 104.77(19) . . ?
C29 P2 Cu1 129.5(2) . . ?
C35 P2 Cu1 109.60(17) . . ?
F1 P3 F2 93.3(4) . . ?
F1 P3 F4 177.2(4) . . ?
F2 P3 F4 89.0(4) . . ?
F1 P3 F5 88.8(4) . . ?
F2 P3 F5 177.9(4) . . ?
F4 P3 F5 88.9(4) . . ?
F1 P3 F3 90.8(3) . . ?
F2 P3 F3 90.8(3) . . ?
F4 P3 F3 90.7(3) . . ?
F5 P3 F3 89.2(3) . . ?
F1 P3 F6 89.7(3) . . ?
F2 P3 F6 89.7(3) . . ?
F4 P3 F6 88.8(3) . . ?
F5 P3 F6 90.2(3) . . ?
F3 P3 F6 179.2(3) . . ?
C12 N2 C7 117.5(5) . . ?
C12 N2 Cu1 131.0(4) . . ?
C7 N2 Cu1 111.1(3) . . ?
C1 N1 C5 117.6(5) . . ?
C1 N1 Cu1 130.1(4) . . ?
C5 N1 Cu1 111.8(4) . . ?
C6 C8 C9 121.6(5) . . ?
C6 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C6 C4 122.1(5) . . ?
C8 C6 H6 118.9 . . ?
C4 C6 H6 118.9 . . ?
F14 C38 C37 121.2(5) . . ?
F14 C38 C39 119.4(5) . . ?
C37 C38 C39 119.4(6) . . ?
C27 C28 P2 112.5(4) . . ?
C27 C28 H28A 109.1 . . ?
P2 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
P2 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C7 C9 C10 118.0(5) . . ?
C7 C9 C8 118.5(5) . . ?
C10 C9 C8 123.5(5) . . ?
F7 C30 C29 120.9(5) . . ?
F7 C30 C31 116.4(5) . . ?
C29 C30 C31 122.6(5) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C6 117.6(5) . . ?
C3 C4 C6 124.2(5) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C40 C35 C36 115.8(5) . . ?
C40 C35 P2 116.5(4) . . ?
C36 C35 P2 127.5(4) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 C7 116.3(5) . . ?
C4 C5 C7 120.6(5) . . ?
F13 C39 C38 120.3(6) . . ?
F13 C39 C40 120.2(5) . . ?
C38 C39 C40 119.5(5) . . ?
N2 C12 C11 123.0(5) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N2 C7 C9 123.3(5) . . ?
N2 C7 C5 117.2(5) . . ?
C9 C7 C5 119.5(5) . . ?
F17 C22 C23 116.7(6) . . ?
F17 C22 C21 120.9(6) . . ?
C23 C22 C21 122.4(6) . . ?
F16 C36 C37 117.5(5) . . ?
F16 C36 C35 120.7(5) . . ?
C37 C36 C35 121.8(5) . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 C14 120.3(6) . . ?
C9 C10 C14 121.8(5) . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 C13 121.8(6) . . ?
C4 C3 C13 120.6(6) . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C21 C22 115.4(6) . . ?
C26 C21 P1 116.6(5) . . ?
C22 C21 P1 127.5(5) . . ?
F12 C40 C39 118.3(5) . . ?
F12 C40 C35 118.8(5) . . ?
C39 C40 C35 122.9(5) . . ?
F21 C26 C21 119.2(6) . . ?
F21 C26 C25 117.4(6) . . ?
C21 C26 C25 123.3(6) . . ?
F19 C24 C23 120.4(6) . . ?
F19 C24 C25 119.6(7) . . ?
C23 C24 C25 119.9(6) . . ?
C54 C20 C58 116.0(6) . . ?
C54 C20 P1 120.3(6) . . ?
C58 C20 P1 123.7(5) . . ?
F10 C33 C34 120.8(6) . . ?
F10 C33 C32 119.9(5) . . ?
C34 C33 C32 119.3(6) . . ?
F15 C37 C38 119.7(5) . . ?
F15 C37 C36 119.7(5) . . ?
C38 C37 C36 120.6(5) . . ?
F9 C32 C33 120.1(6) . . ?
F9 C32 C31 119.4(6) . . ?
C33 C32 C31 120.5(6) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
F20 C25 C24 120.4(6) . . ?
F20 C25 C26 120.5(6) . . ?
C24 C25 C26 119.0(6) . . ?
C28 C27 P1 111.3(4) . . ?
C28 C27 H27A 109.4 . . ?
P1 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
P1 C27 H27B 109.4 . . ?
H27A C27 H27B 108 . . ?
F8 C31 C32 119.8(5) . . ?
F8 C31 C30 121.7(5) . . ?
C32 C31 C30 118.4(6) . . ?
F11 C34 C33 118.1(5) . . ?
F11 C34 C29 119.9(5) . . ?
C33 C34 C29 122.0(6) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C30 C29 C34 117.2(5) . . ?
C30 C29 P2 121.7(4) . . ?
C34 C29 P2 121.1(5) . . ?
F26 C54 C20 120.4(6) . . ?
F26 C54 C61 117.9(7) . . ?
C20 C54 C61 121.6(8) . . ?
F18 C23 C24 120.1(6) . . ?
F18 C23 C22 120.1(7) . . ?
C24 C23 C22 119.8(6) . . ?
C60 C57 F23 120.6(7) . . ?
C60 C57 C58 119.7(9) . . ?
F23 C57 C58 119.6(9) . . ?
F22 C58 C57 117.5(7) . . ?
F22 C58 C20 120.2(6) . . ?
C57 C58 C20 122.2(8) . . ?
C57 C60 F24 121.0(10) . . ?
C57 C60 C61 119.8(7) . . ?
F24 C60 C61 119.2(10) . . ?
C60 C61 C54 120.4(8) . . ?
C60 C61 F25 121.7(8) . . ?
C54 C61 F25 117.9(10) . . ?
O100 C101 C100 126.3(15) . . ?
O100 C101 C102 111.5(11) . . ?
C100 C101 C102 121.7(13) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
