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

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

data_new
_database_code_depnum_ccdc_archive 'CCDC 1434651'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_date             2015-03-10T12:36:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C22 H32 Cu2 F12 N8 P2'
_chemical_formula_analytical     ?
_chemical_formula_weight         825.60

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   C2/c
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.754(7)
_cell_length_b                   11.976(4)
_cell_length_c                   13.006(7)
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 94.369(2)
_cell_angle_gamma                90.00(11)
_cell_volume                     3068(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3161
_cell_measurement_theta_min      3.1436
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtcell.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            14265
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_theta_min         3.4
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             3459
_reflns_number_gt                2698
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1731
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_number_reflns         3459
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0705P)²+21.8750P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.52696(3) 0.01343(5) 0.15793(5) 0.0176(2) Uani d . 1 . . Cu
P1 0.84692(7) -0.06883(12) -0.00347(11) 0.0214(3) Uani d . 1 . . P
F3 0.78193(17) -0.1314(3) 0.0319(3) 0.0423(10) Uani d . 1 . . F
F1 0.80085(18) 0.0371(3) -0.0395(3) 0.0396(9) Uani d . 1 . . F
F6 0.89293(16) -0.1728(3) 0.0329(3) 0.0308(8) Uani d . 1 . . F
F4 0.91231(18) -0.0049(3) -0.0376(3) 0.0455(10) Uani d . 1 . . F
F2 0.8351(2) -0.1210(4) -0.1162(3) 0.0502(11) Uani d . 1 . . F
F5 0.8586(2) -0.0143(3) 0.1095(3) 0.0381(9) Uani d . 1 . . F
N2 0.3924(2) -0.0560(4) 0.0721(3) 0.0169(9) Uani d . 1 . . N
N1 0.4531(2) -0.1980(4) 0.1192(4) 0.0220(10) Uani d . 1 . . N
N4 0.5899(2) 0.2316(4) 0.1895(3) 0.0201(9) Uani d . 1 . . N
N3 0.6646(2) 0.1037(4) 0.2139(3) 0.0224(10) Uani d . 1 . . N
C10 0.6989(3) -0.0042(5) 0.2226(5) 0.0289(13) Uani d . 1 . . C
H10A 0.7474 0.0073 0.2412 0.043 Uiso calc R 1 . . H
H10B 0.693 -0.0435 0.1564 0.043 Uiso calc R 1 . . H
H10C 0.6793 -0.049 0.2759 0.043 Uiso calc R 1 . . H
C5 0.5116(3) -0.2679(5) 0.1549(4) 0.0263(12) Uani d . 1 . . C
H5A 0.5517 -0.2192 0.1699 0.032 Uiso calc R 1 . . H
H5B 0.5221 -0.3193 0.0986 0.032 Uiso calc R 1 . . H
C6 0.5 -0.3358(6) 0.25 0.0309(19) Uani d S 1 . . C
H6A 0.4601 -0.3847 0.2344 0.037 Uiso calc PR 0.5 . . H
H6B 0.5399 -0.3847 0.2656 0.037 Uiso calc PR 0.5 . . H
C4 0.3729(3) 0.0580(5) 0.0451(4) 0.0227(11) Uani d . 1 . . C
H4A 0.3257 0.0591 0.0159 0.034 Uiso calc R 1 . . H
H4B 0.4025 0.0869 -0.0059 0.034 Uiso calc R 1 . . H
H4C 0.3773 0.1048 0.107 0.034 Uiso calc R 1 . . H
C11 0.5 0.3568(6) 0.25 0.0290(19) Uani d S 1 . . C
H11A 0.4627 0.4057 0.2218 0.035 Uiso calc PR 0.5 . . H
H11B 0.5373 0.4057 0.2782 0.035 Uiso calc PR 0.5 . . H
C1 0.4553(3) -0.0852(4) 0.1142(4) 0.0181(10) Uani d . 1 . . C
C9 0.6976(3) 0.2047(5) 0.2296(5) 0.0283(13) Uani d . 1 . . C
H9 0.7447 0.2152 0.2476 0.034 Uiso calc R 1 . . H
C7 0.5974(3) 0.1191(4) 0.1890(4) 0.0191(11) Uani d . 1 . . C
C3 0.3528(3) -0.1485(5) 0.0523(4) 0.0252(12) Uani d . 1 . . C
H3 0.3072 -0.1491 0.0235 0.03 Uiso calc R 1 . . H
C2 0.3903(3) -0.2384(5) 0.0811(4) 0.0240(12) Uani d . 1 . . C
H2 0.3765 -0.3143 0.0763 0.029 Uiso calc R 1 . . H
C023 0.5253(3) 0.2898(4) 0.1620(4) 0.0224(11) Uani d . 1 . . C
H02A 0.4904 0.234 0.139 0.027 Uiso calc R 1 . . H
H02B 0.5314 0.3406 0.1033 0.027 Uiso calc R 1 . . H
C8 0.6509(3) 0.2850(5) 0.2148(4) 0.0287(13) Uani d . 1 . . C
H8 0.6581 0.3633 0.2205 0.034 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 C1 . 1.898(5) ?
Cu1 C7 . 1.901(6) ?
Cu1 Cu1 2_655 2.6941(17) ?
P1 F3 . 1.585(4) ?
P1 F6 . 1.592(4) ?
P1 F4 . 1.594(4) ?
P1 F2 . 1.595(4) ?
P1 F5 . 1.609(4) ?
P1 F1 . 1.610(4) ?
N2 C1 . 1.364(6) ?
N2 C3 . 1.369(7) ?
N2 C4 . 1.455(7) ?
N1 C1 . 1.354(7) ?
N1 C2 . 1.388(7) ?
N1 C5 . 1.473(7) ?
N4 C7 . 1.356(7) ?
N4 C8 . 1.380(7) ?
N4 C023 . 1.474(7) ?
N3 C7 . 1.356(7) ?
N3 C9 . 1.382(7) ?
N3 C10 . 1.459(7) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C5 C6 . 1.513(7) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C5 2_655 1.513(7) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C11 C023 . 1.513(7) ?
C11 C023 2_655 1.513(7) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C9 C8 . 1.338(8) ?
C9 H9 . 0.95 ?
C3 C2 . 1.343(8) ?
C3 H3 . 0.95 ?
C2 H2 . 0.95 ?
C023 H02A . 0.99 ?
C023 H02B . 0.99 ?
C8 H8 . 0.95 ?

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
C1 Cu1 C7 174.4(2) . . ?
C1 Cu1 Cu1 85.99(16) . 2_655 ?
C7 Cu1 Cu1 98.24(15) . 2_655 ?
F3 P1 F6 90.0(2) . . ?
F3 P1 F4 179.2(2) . . ?
F6 P1 F4 90.1(2) . . ?
F3 P1 F2 91.0(2) . . ?
F6 P1 F2 90.4(2) . . ?
F4 P1 F2 89.8(3) . . ?
F3 P1 F5 89.4(2) . . ?
F6 P1 F5 90.43(19) . . ?
F4 P1 F5 89.8(2) . . ?
F2 P1 F5 179.1(2) . . ?
F3 P1 F1 90.3(2) . . ?
F6 P1 F1 179.4(2) . . ?
F4 P1 F1 89.6(2) . . ?
F2 P1 F1 90.1(2) . . ?
F5 P1 F1 89.1(2) . . ?
C1 N2 C3 110.9(5) . . ?
C1 N2 C4 123.7(4) . . ?
C3 N2 C4 125.3(4) . . ?
C1 N1 C2 111.1(5) . . ?
C1 N1 C5 123.8(4) . . ?
C2 N1 C5 125.0(5) . . ?
C7 N4 C8 111.6(5) . . ?
C7 N4 C023 124.1(4) . . ?
C8 N4 C023 124.2(5) . . ?
C7 N3 C9 111.0(5) . . ?
C7 N3 C10 125.4(5) . . ?
C9 N3 C10 123.6(5) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C5 C6 113.5(4) . . ?
N1 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C5 114.9(6) 2_655 . ?
C5 C6 H6A 108.5 2_655 . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 2_655 . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C023 C11 C023 116.0(6) . 2_655 ?
C023 C11 H11A 108.3 . . ?
C023 C11 H11A 108.3 2_655 . ?
C023 C11 H11B 108.3 . . ?
C023 C11 H11B 108.3 2_655 . ?
H11A C11 H11B 107.4 . . ?
N1 C1 N2 104.2(4) . . ?
N1 C1 Cu1 129.2(4) . . ?
N2 C1 Cu1 126.6(4) . . ?
C8 C9 N3 107.2(5) . . ?
C8 C9 H9 126.4 . . ?
N3 C9 H9 126.4 . . ?
N3 C7 N4 103.8(5) . . ?
N3 C7 Cu1 130.4(4) . . ?
N4 C7 Cu1 125.8(4) . . ?
C2 C3 N2 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C3 C2 N1 106.2(5) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
N4 C023 C11 113.4(4) . . ?
N4 C023 H02A 108.9 . . ?
C11 C023 H02A 108.9 . . ?
N4 C023 H02B 108.9 . . ?
C11 C023 H02B 108.9 . . ?
H02A C023 H02B 107.7 . . ?
C9 C8 N4 106.4(5) . . ?
C9 C8 H8 126.8 . . ?
N4 C8 H8 126.8 . . ?

# 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

####################################################################### 
# 
# 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 1434652'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_date             2015-02-03T16:15:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C29 H46 Cu2 F12 N8 O1 P2'
_chemical_formula_analytical     ?
_chemical_formula_weight         939.78

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

# CRYSTAL DATA

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

_cell_length_a                   7.815(4)
_cell_length_b                   12.300(7)
_cell_length_c                   20.279(12)
_cell_angle_alpha                87.868(11)
_cell_angle_beta                 87.445(10)
_cell_angle_gamma                83.528(10)
_cell_volume                     1933.7(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3380
_cell_measurement_theta_min      3.0177
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            16881
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_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             7936
_reflns_number_gt                6633
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1341
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_number_reflns         7936
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0551P)²+2.1358P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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 0.47009(6) 0.30340(3) 0.30227(2) 0.02223(13) Uani d . 1 . . Cu
Cu2 0.76811(6) 0.28304(4) 0.231727(19) 0.02187(12) Uani d . 1 . . Cu
P2 0.74052(13) 0.71782(8) 0.08918(4) 0.0252(2) Uani d . 1 . . P
P1 0.06456(13) 0.81022(8) 0.37484(5) 0.0264(2) Uani d . 1 . . P
F4 0.1343(3) 0.69665(17) 0.41183(11) 0.0345(5) Uani d . 1 . . F
F3 -0.0033(3) 0.92273(19) 0.33840(11) 0.0408(6) Uani d . 1 . . F
F1 0.0095(4) 0.7439(2) 0.31441(11) 0.0462(7) Uani d . 1 . . F
F2 0.2510(3) 0.8158(2) 0.33977(13) 0.0477(7) Uani d . 1 . . F
F11 0.7028(4) 0.6842(2) 0.01654(11) 0.0478(7) Uani d . 1 . . F
F6 0.1194(4) 0.87481(19) 0.43568(11) 0.0494(7) Uani d . 1 . . F
F5 -0.1207(3) 0.8020(2) 0.40988(13) 0.0507(7) Uani d . 1 . . F
F7 0.5653(3) 0.7997(2) 0.08941(14) 0.0511(7) Uani d . 1 . . F
F8 0.7763(4) 0.7536(2) 0.16177(11) 0.0510(7) Uani d . 1 . . F
F9 0.6389(4) 0.6226(2) 0.11919(14) 0.0598(8) Uani d . 1 . . F
F12 0.9132(4) 0.6378(3) 0.08816(14) 0.0631(9) Uani d . 1 . . F
F10 0.8407(4) 0.8154(2) 0.06008(14) 0.0598(8) Uani d . 1 . . F
O1 1.1576(4) 0.0834(2) 0.18298(14) 0.0428(7) Uani d . 1 . . O
N8 0.6069(4) 0.1804(2) 0.41878(13) 0.0237(6) Uani d . 1 . . N
N3 0.6293(4) 0.2415(2) 0.10352(13) 0.0229(6) Uani d . 1 . . N
N7 0.5327(4) 0.0738(2) 0.34645(14) 0.0223(6) Uani d . 1 . . N
N1 0.9759(4) 0.3075(2) 0.34508(14) 0.0228(6) Uani d . 1 . . N
N2 0.8713(4) 0.4652(2) 0.30676(14) 0.0225(6) Uani d . 1 . . N
C10 1.0325(5) 0.3853(3) 0.38371(18) 0.0294(8) Uani d . 1 . . C
H10 1.104 0.3716 0.4204 0.035 Uiso calc R 1 . . H
C21 0.2130(5) 0.3413(3) 0.17423(18) 0.0260(8) Uani d . 1 . . C
H21A 0.1606 0.2969 0.2098 0.031 Uiso calc R 1 . . H
H21B 0.3143 0.2958 0.1549 0.031 Uiso calc R 1 . . H
C12 0.6164(5) 0.0648(3) 0.10332(18) 0.0287(8) Uani d . 1 . . C
H12 0.599 -0.0068 0.0911 0.034 Uiso calc R 1 . . H
N4 0.6799(4) 0.0937(2) 0.16228(13) 0.0221(6) Uani d . 1 . . N
N6 0.2714(4) 0.4379(2) 0.20312(14) 0.0226(6) Uani d . 1 . . N
C14 0.6470(5) 0.6252(3) 0.29995(18) 0.0273(8) Uani d . 1 . . C
H14A 0.6085 0.6883 0.2704 0.033 Uiso calc R 1 . . H
H14B 0.697 0.6542 0.3388 0.033 Uiso calc R 1 . . H
C25 0.6155(5) 0.3581(3) 0.08107(17) 0.0264(8) Uani d . 1 . . C
H25A 0.6619 0.4015 0.1149 0.032 Uiso calc R 1 . . H
H25B 0.4925 0.3857 0.0763 0.032 Uiso calc R 1 . . H
C27 1.1785(6) -0.1069(4) 0.1646(2) 0.0390(10) Uani d . 1 . . C
H27A 1.1983 -0.114 0.212 0.058 Uiso calc R 1 . . H
H27B 1.2784 -0.1432 0.14 0.058 Uiso calc R 1 . . H
H27C 1.0754 -0.1412 0.1552 0.058 Uiso calc R 1 . . H
C18 0.5929(5) -0.0417(3) 0.24835(18) 0.0255(8) Uani d . 1 . . C
H18A 0.5332 -0.0764 0.214 0.031 Uiso calc R 1 . . H
H18B 0.6433 -0.1008 0.2784 0.031 Uiso calc R 1 . . H
C20 0.6321(5) 0.2793(3) 0.45318(17) 0.0286(8) Uani d . 1 . . C
H20A 0.6463 0.3393 0.4202 0.034 Uiso calc R 1 . . H
H20B 0.7395 0.2658 0.4778 0.034 Uiso calc R 1 . . H
C28 1.1534(5) 0.0118(3) 0.14407(19) 0.0311(9) Uani d . 1 . . C
N5 0.3936(4) 0.5356(2) 0.26847(14) 0.0236(6) Uani d . 1 . . N
C22 0.0839(5) 0.3697(3) 0.12156(18) 0.0325(9) Uani d . 1 . . C
H22A 0.05 0.3023 0.1043 0.049 Uiso calc R 1 . . H
H22B 0.1358 0.4121 0.0856 0.049 Uiso calc R 1 . . H
H22C -0.018 0.4132 0.1405 0.049 Uiso calc R 1 . . H
C2 0.3758(5) 0.4301(3) 0.25555(16) 0.0220(7) Uani d . 1 . . C
C17 0.7388(5) 0.0151(3) 0.21505(17) 0.0237(7) Uani d . 1 . . C
H17A 0.7944 0.054 0.2487 0.028 Uiso calc R 1 . . H
H17B 0.8266 -0.0409 0.1962 0.028 Uiso calc R 1 . . H
C19 0.4854(7) 0.3145(5) 0.5003(3) 0.0594(15) Uani d . 1 . . C
H19A 0.5088 0.3809 0.522 0.089 Uiso calc R 1 . . H
H19B 0.4721 0.2561 0.5337 0.089 Uiso calc R 1 . . H
H19C 0.379 0.3297 0.4761 0.089 Uiso calc R 1 . . H
C26 0.7133(6) 0.3741(4) 0.01544(19) 0.0372(10) Uani d . 1 . . C
H26A 0.7013 0.452 0.0024 0.056 Uiso calc R 1 . . H
H26B 0.6661 0.3325 -0.0184 0.056 Uiso calc R 1 . . H
H26C 0.8355 0.348 0.0201 0.056 Uiso calc R 1 . . H
C13 0.4905(5) 0.5686(3) 0.32322(16) 0.0241(8) Uani d . 1 . . C
H13A 0.529 0.503 0.3507 0.029 Uiso calc R 1 . . H
H13B 0.4132 0.6188 0.3512 0.029 Uiso calc R 1 . . H
C11 0.5843(5) 0.1577(3) 0.06702(17) 0.0289(8) Uani d . 1 . . C
H11 0.539 0.1644 0.0242 0.035 Uiso calc R 1 . . H
C1 0.5402(4) 0.1812(3) 0.35782(16) 0.0220(7) Uani d . 1 . . C
C8 0.2265(5) 0.5466(3) 0.18436(19) 0.0292(8) Uani d . 1 . . C
H8 0.1546 0.5729 0.1493 0.035 Uiso calc R 1 . . H
C9 0.9674(5) 0.4843(3) 0.35966(19) 0.0303(8) Uani d . 1 . . C
H9 0.9844 0.5536 0.376 0.036 Uiso calc R 1 . . H
C24 1.1057(5) 0.1512(3) 0.41477(18) 0.0294(8) Uani d . 1 . . C
H24A 1.1349 0.0715 0.4155 0.044 Uiso calc R 1 . . H
H24B 1.0244 0.1713 0.4517 0.044 Uiso calc R 1 . . H
H24C 1.2106 0.1867 0.4189 0.044 Uiso calc R 1 . . H
C6 0.5943(5) 0.0080(3) 0.39942(18) 0.0298(9) Uani d . 1 . . C
H6 0.6023 -0.0696 0.4031 0.036 Uiso calc R 1 . . H
C3 0.8752(4) 0.3562(3) 0.29730(16) 0.0208(7) Uani d . 1 . . C
C16 0.4601(5) 0.0328(3) 0.28754(17) 0.0238(8) Uani d . 1 . . C
H16A 0.4161 0.0957 0.2588 0.029 Uiso calc R 1 . . H
H16B 0.3618 -0.0081 0.3014 0.029 Uiso calc R 1 . . H
C23 1.0238(5) 0.1883(3) 0.35012(18) 0.0273(8) Uani d . 1 . . C
H23A 1.1056 0.1662 0.3131 0.033 Uiso calc R 1 . . H
H23B 0.9194 0.1508 0.3458 0.033 Uiso calc R 1 . . H
C7 0.3043(5) 0.6079(3) 0.22528(19) 0.0296(8) Uani d . 1 . . C
H7 0.2986 0.6855 0.2245 0.036 Uiso calc R 1 . . H
C5 0.6401(5) 0.0752(3) 0.44425(18) 0.0303(9) Uani d . 1 . . C
H5 0.6868 0.0543 0.4859 0.036 Uiso calc R 1 . . H
C4 0.6870(4) 0.2031(3) 0.16315(16) 0.0212(7) Uani d . 1 . . C
C15 0.7860(5) 0.5524(3) 0.26382(17) 0.0243(8) Uani d . 1 . . C
H15A 0.7346 0.5185 0.227 0.029 Uiso calc R 1 . . H
H15B 0.8737 0.5978 0.2445 0.029 Uiso calc R 1 . . H
C29 1.1205(8) 0.0379(5) 0.0732(2) 0.0575(14) Uani d . 1 . . C
H29A 1.1057 0.1175 0.0656 0.086 Uiso calc R 1 . . H
H29B 1.0157 0.0075 0.0614 0.086 Uiso calc R 1 . . H
H29C 1.2185 0.0058 0.0458 0.086 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 C2 . 1.888(3) ?
Cu1 C1 . 1.889(3) ?
Cu1 Cu2 . 2.6705(13) ?
Cu2 C4 . 1.903(3) ?
Cu2 C3 . 1.907(3) ?
P2 F9 . 1.577(3) ?
P2 F12 . 1.578(3) ?
P2 F10 . 1.588(3) ?
P2 F11 . 1.594(2) ?
P2 F8 . 1.598(3) ?
P2 F7 . 1.605(3) ?
P1 F6 . 1.592(2) ?
P1 F3 . 1.592(2) ?
P1 F5 . 1.596(3) ?
P1 F1 . 1.598(3) ?
P1 F2 . 1.600(3) ?
P1 F4 . 1.612(2) ?
O1 C28 . 1.208(5) ?
N8 C1 . 1.362(4) ?
N8 C5 . 1.377(5) ?
N8 C20 . 1.461(5) ?
N3 C4 . 1.359(4) ?
N3 C11 . 1.377(5) ?
N3 C25 . 1.482(5) ?
N7 C1 . 1.358(5) ?
N7 C6 . 1.391(4) ?
N7 C16 . 1.474(4) ?
N1 C3 . 1.355(4) ?
N1 C10 . 1.381(5) ?
N1 C23 . 1.472(5) ?
N2 C3 . 1.358(5) ?
N2 C9 . 1.379(5) ?
N2 C15 . 1.474(4) ?
C10 C9 . 1.348(5) ?
C10 H10 . 0.95 ?
C21 N6 . 1.470(5) ?
C21 C22 . 1.507(5) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C12 C11 . 1.341(5) ?
C12 N4 . 1.388(4) ?
C12 H12 . 0.95 ?
N4 C4 . 1.354(5) ?
N4 C17 . 1.469(4) ?
N6 C2 . 1.363(4) ?
N6 C8 . 1.387(5) ?
C14 C15 . 1.509(5) ?
C14 C13 . 1.523(5) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C25 C26 . 1.522(5) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C27 C28 . 1.497(6) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C18 C16 . 1.521(5) ?
C18 C17 . 1.524(5) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C20 C19 . 1.496(6) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C28 C29 . 1.489(5) ?
N5 C2 . 1.357(5) ?
N5 C7 . 1.379(4) ?
N5 C13 . 1.465(4) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C11 H11 . 0.95 ?
C8 C7 . 1.350(5) ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
C24 C23 . 1.517(5) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C6 C5 . 1.338(5) ?
C6 H6 . 0.95 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C7 H7 . 0.95 ?
C5 H5 . 0.95 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 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
C2 Cu1 C1 172.19(15) . . ?
C2 Cu1 Cu2 95.08(11) . . ?
C1 Cu1 Cu2 92.47(11) . . ?
C4 Cu2 C3 173.45(15) . . ?
C4 Cu2 Cu1 95.43(11) . . ?
C3 Cu2 Cu1 90.66(11) . . ?
F9 P2 F12 90.11(19) . . ?
F9 P2 F10 178.77(18) . . ?
F12 P2 F10 90.76(19) . . ?
F9 P2 F11 90.06(16) . . ?
F12 P2 F11 90.56(15) . . ?
F10 P2 F11 90.80(16) . . ?
F9 P2 F8 90.39(15) . . ?
F12 P2 F8 90.37(16) . . ?
F10 P2 F8 88.73(16) . . ?
F11 P2 F8 178.96(15) . . ?
F9 P2 F7 90.29(18) . . ?
F12 P2 F7 179.39(17) . . ?
F10 P2 F7 88.84(17) . . ?
F11 P2 F7 88.98(14) . . ?
F8 P2 F7 90.08(15) . . ?
F6 P1 F3 90.49(14) . . ?
F6 P1 F5 90.20(16) . . ?
F3 P1 F5 91.08(14) . . ?
F6 P1 F1 179.20(14) . . ?
F3 P1 F1 90.27(14) . . ?
F5 P1 F1 89.52(16) . . ?
F6 P1 F2 90.35(16) . . ?
F3 P1 F2 89.97(14) . . ?
F5 P1 F2 178.81(15) . . ?
F1 P1 F2 89.91(15) . . ?
F6 P1 F4 89.26(13) . . ?
F3 P1 F4 179.64(15) . . ?
F5 P1 F4 89.18(14) . . ?
F1 P1 F4 89.98(13) . . ?
F2 P1 F4 89.78(13) . . ?
C1 N8 C5 111.2(3) . . ?
C1 N8 C20 123.8(3) . . ?
C5 N8 C20 125.0(3) . . ?
C4 N3 C11 110.9(3) . . ?
C4 N3 C25 124.5(3) . . ?
C11 N3 C25 124.6(3) . . ?
C1 N7 C6 110.9(3) . . ?
C1 N7 C16 124.6(3) . . ?
C6 N7 C16 124.4(3) . . ?
C3 N1 C10 110.4(3) . . ?
C3 N1 C23 122.8(3) . . ?
C10 N1 C23 126.7(3) . . ?
C3 N2 C9 111.0(3) . . ?
C3 N2 C15 124.9(3) . . ?
C9 N2 C15 124.0(3) . . ?
C9 C10 N1 107.3(3) . . ?
C9 C10 H10 126.3 . . ?
N1 C10 H10 126.3 . . ?
N6 C21 C22 113.3(3) . . ?
N6 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N6 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C11 C12 N4 106.6(3) . . ?
C11 C12 H12 126.7 . . ?
N4 C12 H12 126.7 . . ?
C4 N4 C12 110.8(3) . . ?
C4 N4 C17 124.8(3) . . ?
C12 N4 C17 124.3(3) . . ?
C2 N6 C8 110.7(3) . . ?
C2 N6 C21 122.4(3) . . ?
C8 N6 C21 126.9(3) . . ?
C15 C14 C13 114.3(3) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N3 C25 C26 111.9(3) . . ?
N3 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N3 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C18 C17 114.9(3) . . ?
C16 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C16 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
N8 C20 C19 112.8(3) . . ?
N8 C20 H20A 109 . . ?
C19 C20 H20A 109 . . ?
N8 C20 H20B 109 . . ?
C19 C20 H20B 109 . . ?
H20A C20 H20B 107.8 . . ?
O1 C28 C29 121.3(4) . . ?
O1 C28 C27 122.0(4) . . ?
C29 C28 C27 116.7(4) . . ?
C2 N5 C7 111.7(3) . . ?
C2 N5 C13 124.1(3) . . ?
C7 N5 C13 124.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C2 N6 104.2(3) . . ?
N5 C2 Cu1 127.0(3) . . ?
N6 C2 Cu1 128.7(3) . . ?
N4 C17 C18 112.8(3) . . ?
N4 C17 H17A 109 . . ?
C18 C17 H17A 109 . . ?
N4 C17 H17B 109 . . ?
C18 C17 H17B 109 . . ?
H17A C17 H17B 107.8 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C13 C14 112.8(3) . . ?
N5 C13 H13A 109 . . ?
C14 C13 H13A 109 . . ?
N5 C13 H13B 109 . . ?
C14 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
C12 C11 N3 107.1(3) . . ?
C12 C11 H11 126.4 . . ?
N3 C11 H11 126.4 . . ?
N7 C1 N8 104.1(3) . . ?
N7 C1 Cu1 127.7(3) . . ?
N8 C1 Cu1 128.2(3) . . ?
C7 C8 N6 107.1(3) . . ?
C7 C8 H8 126.5 . . ?
N6 C8 H8 126.5 . . ?
C10 C9 N2 106.4(3) . . ?
C10 C9 H9 126.8 . . ?
N2 C9 H9 126.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C6 N7 106.7(3) . . ?
C5 C6 H6 126.7 . . ?
N7 C6 H6 126.7 . . ?
N1 C3 N2 104.8(3) . . ?
N1 C3 Cu2 125.9(3) . . ?
N2 C3 Cu2 129.2(2) . . ?
N7 C16 C18 112.1(3) . . ?
N7 C16 H16A 109.2 . . ?
C18 C16 H16A 109.2 . . ?
N7 C16 H16B 109.2 . . ?
C18 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N1 C23 C24 112.9(3) . . ?
N1 C23 H23A 109 . . ?
C24 C23 H23A 109 . . ?
N1 C23 H23B 109 . . ?
C24 C23 H23B 109 . . ?
H23A C23 H23B 107.8 . . ?
C8 C7 N5 106.4(3) . . ?
C8 C7 H7 126.8 . . ?
N5 C7 H7 126.8 . . ?
C6 C5 N8 107.2(3) . . ?
C6 C5 H5 126.4 . . ?
N8 C5 H5 126.4 . . ?
N4 C4 N3 104.5(3) . . ?
N4 C4 Cu2 127.2(2) . . ?
N3 C4 Cu2 128.3(3) . . ?
N2 C15 C14 113.0(3) . . ?
N2 C15 H15A 109 . . ?
C14 C15 H15A 109 . . ?
N2 C15 H15B 109 . . ?
C14 C15 H15B 109 . . ?
H15A C15 H15B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

# 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
####################################################################### 
# 
# 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 1434653'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_date             2015-03-10T15:29:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C52 H60 Cu2 F12 N8 O6 P2'
_chemical_formula_analytical     ?
_chemical_formula_weight         1310.1

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   C2/C
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.085(7)
_cell_length_b                   30.823(15)
_cell_length_c                   15.148(8)
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 111.7510(10)
_cell_angle_gamma                90.00(7)
_cell_volume                     6108(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7509
_cell_measurement_theta_min      3.0132
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtcell.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            28040
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             6725
_reflns_number_gt                6272
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.1295
_refine_ls_wR_factor_ref         0.3129
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_refine_ls_number_reflns         6725
_refine_ls_number_parameters     414
_refine_ls_number_restraints     36
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+184.4693P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.484
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu1 0.96669(7) 0.48060(3) 0.64692(7) 0.0258(3) Uani d . 1 . . Cu
P1 0.5 0.38985(11) 0.25 0.0436(9) Uani d S 1 . . P
P2 0.4531(5) 0.21957(17) 0.5684(5) 0.0584(16) Uani d P 0.5 . . P
O1 0.5503(5) 0.5973(2) 0.4545(5) 0.0397(15) Uani d . 1 . . O
F1 0.5 0.3377(3) 0.25 0.105(5) Uani d S 1 . . F
F3 0.5717(6) 0.3900(2) 0.3589(5) 0.079(2) Uani d . 1 . . F
N2 0.7597(5) 0.4427(2) 0.5887(5) 0.0268(13) Uani d . 1 . . N
N1 0.8759(5) 0.3941(2) 0.6338(5) 0.0274(14) Uani d . 1 . . N
F2 0.6016(7) 0.3866(4) 0.2282(7) 0.110(4) Uani d . 1 . . F
C15 1 0.3446(4) 0.75 0.040(3) Uani d S 1 . . C
H15A 0.9409 0.3257 0.7432 0.048 Uiso calc PR 0.5 . . H
H15B 1.0591 0.3257 0.7568 0.048 Uiso calc PR 0.5 . . H
C12 0.7405(6) 0.5210(3) 0.6087(6) 0.0317(17) Uani d . 1 . . C
H12 0.7988 0.5201 0.6661 0.038 Uiso calc R 1 . . H
C24 1 0.6170(4) 0.75 0.042(3) Uani d S 1 . . C
H24A 0.9419 0.636 0.7457 0.05 Uiso calc PR 0.5 . . H
H24B 1.0581 0.636 0.7543 0.05 Uiso calc PR 0.5 . . H
O2 1.3266(11) 0.3514(4) 0.6849(11) 0.106(5) Uani d . 1 . . O
N4 1.0574(6) 0.5672(2) 0.6508(5) 0.0330(15) Uani d . 1 . . N
C9 0.5710(6) 0.5228(3) 0.4425(6) 0.0373(19) Uani d . 1 . . C
H9 0.5119 0.5233 0.3857 0.045 Uiso calc R 1 . . H
N3 1.1594(5) 0.5161(2) 0.6435(5) 0.0295(14) Uani d . 1 . . N
C21 1.3040(6) 0.4672(4) 0.7136(7) 0.041(2) Uani d . 1 A . C
H21 1.3428 0.4907 0.7499 0.049 Uiso calc R 1 . . H
C16 1.2050(6) 0.4735(3) 0.6491(6) 0.0277(16) Uani d . 1 . . C
C2 1.0653(6) 0.5229(2) 0.6498(5) 0.0258(15) Uani d . 1 . . C
C20 1.3445(8) 0.4255(4) 0.7234(7) 0.048(3) Uani d . 1 . . C
H20 1.4129 0.4208 0.7657 0.058 Uiso calc R 1 A . H
F4 0.5 0.4399(3) 0.25 0.126(7) Uani d S 1 . . F
C18 1.1918(7) 0.3991(3) 0.6070(8) 0.042(2) Uani d . 1 . . C
H18 1.154 0.3756 0.5699 0.051 Uiso calc R 1 A . H
C17 1.1494(6) 0.4403(3) 0.5935(6) 0.0338(18) Uani d . 1 A . C
H17 1.0834 0.4455 0.5468 0.041 Uiso calc R 1 . . H
C8 0.6213(6) 0.4846(3) 0.4736(6) 0.0323(17) Uani d . 1 . . C
H8 0.598 0.4587 0.4379 0.039 Uiso calc R 1 . . H
C3 0.7826(6) 0.3716(3) 0.6078(6) 0.0313(17) Uani d . 1 . . C
H3 0.7727 0.3412 0.6103 0.038 Uiso calc R 1 . . H
C23 0.9701(8) 0.5911(3) 0.6576(7) 0.039(2) Uani d . 1 . . C
H23A 0.9152 0.5704 0.6542 0.047 Uiso calc R 1 . . H
H23B 0.9429 0.6112 0.6029 0.047 Uiso calc R 1 . . H
C7 0.7062(6) 0.4836(3) 0.5573(6) 0.0273(15) Uani d . 1 . . C
C10 0.6056(6) 0.5607(3) 0.4928(6) 0.0312(17) Uani d . 1 . . C
C14 0.9756(7) 0.3718(3) 0.6624(6) 0.0341(18) Uani d . 1 . . C
H14A 1.03 0.3938 0.6736 0.041 Uiso calc R 1 . . H
H14B 0.9759 0.3531 0.6094 0.041 Uiso calc R 1 . . H
C4 0.7103(7) 0.4027(3) 0.5783(6) 0.0365(19) Uani d . 1 . . C
H4 0.6385 0.3982 0.5547 0.044 Uiso calc R 1 . . H
C5 1.2099(8) 0.5544(3) 0.6452(7) 0.039(2) Uani d . 1 . . C
H5 1.2769 0.5576 0.6451 0.047 Uiso calc R 1 . . H
C11 0.6906(6) 0.5600(3) 0.5773(6) 0.0324(17) Uani d . 1 . . C
H11 0.714 0.5858 0.6129 0.039 Uiso calc R 1 . . H
C1 0.8634(6) 0.4375(3) 0.6233(6) 0.0277(16) Uani d . 1 . . C
C19 1.2894(8) 0.3918(3) 0.6746(8) 0.044(2) Uani d . 1 A . C
F16 0.4428(13) 0.2090(6) 0.4746(13) 0.082(5) Uani d PU 0.5 . . F
C6 1.1456(8) 0.5869(3) 0.6471(8) 0.044(2) Uani d . 1 . . C
H6 1.158 0.6171 0.6461 0.053 Uiso calc R 1 . . H
C13 0.5879(8) 0.6369(3) 0.5006(8) 0.049(2) Uani d . 1 . . C
H13A 0.5424 0.6605 0.4669 0.074 Uiso calc R 1 . . H
H13B 0.6566 0.6421 0.5007 0.074 Uiso calc R 1 . . H
H13C 0.5909 0.6355 0.5662 0.074 Uiso calc R 1 . . H
F14 0.5420(13) 0.2542(4) 0.5773(13) 0.082(5) Uani d PU 0.5 . . F
O101 0.3066(16) 0.2289(4) 0.1529(11) 0.161(8) Uani d . 1 . . O
F15 0.3745(17) 0.2539(7) 0.5456(18) 0.113(7) Uani d PU 0.5 . . F
F13 0.4566(18) 0.2305(7) 0.6689(16) 0.115(7) Uani d PU 0.5 . . F
C101 0.281(4) 0.2777(12) 0.260(2) 0.28(3) Uani d . 1 . . C
H10A 0.308 0.2543 0.3067 0.417 Uiso calc R 1 . . H
H10B 0.2084 0.2817 0.2468 0.417 Uiso calc R 1 . . H
H10C 0.3181 0.3047 0.2863 0.417 Uiso calc R 1 . . H
F12 0.5363(12) 0.1825(4) 0.6046(14) 0.080(5) Uani d PU 0.5 . . F
C103 0.2627(16) 0.3005(5) 0.1040(17) 0.145(11) Uani d . 1 . . C
H10D 0.2657 0.2984 0.0405 0.217 Uiso calc R 1 . . H
H10E 0.3037 0.3253 0.1377 0.217 Uiso calc R 1 . . H
H10F 0.1916 0.3046 0.098 0.217 Uiso calc R 1 . . H
C102 0.2997(14) 0.2640(5) 0.1526(14) 0.113(8) Uani d . 1 . . C
F11 0.3667(11) 0.1859(4) 0.5677(11) 0.066(4) Uani d PU 0.5 . . F
C22 1.2945(16) 0.3179(8) 0.680(2) 0.067(8) Uani d P 0.53(3) A 1 C
H22A 1.3499 0.2966 0.6934 0.101 Uiso calc PR 0.53(3) A 1 H
H22B 1.2444 0.3131 0.6153 0.101 Uiso calc PR 0.53(3) A 1 H
H22C 1.2612 0.3146 0.7257 0.101 Uiso calc PR 0.53(3) A 1 H
C50 1.4008(17) 0.3328(9) 0.7354(19) 0.058(8) Uani d P 0.47(3) A 2 C
H50A 1.3964 0.3022 0.7169 0.086 Uiso calc PR 0.47(3) A 2 H
H50B 1.4056 0.3351 0.8014 0.086 Uiso calc PR 0.47(3) A 2 H
H50C 1.4616 0.3459 0.7294 0.086 Uiso calc PR 0.47(3) A 2 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 C2 . 1.893(8) ?
Cu1 C1 . 1.904(8) ?
Cu1 Cu1 2_756 2.909(2) ?
P1 F4 . 1.542(11) ?
P1 F3 2_655 1.583(6) ?
P1 F3 . 1.583(6) ?
P1 F2 2_655 1.587(9) ?
P1 F2 . 1.587(9) ?
P1 F1 . 1.606(11) ?
P2 F16 . 1.412(19) ?
P2 F15 . 1.48(2) ?
P2 F13 . 1.54(2) ?
P2 F12 . 1.581(15) ?
P2 F11 . 1.596(16) ?
P2 F14 . 1.611(16) ?
O1 C10 . 1.371(10) ?
O1 C13 . 1.407(12) ?
N2 C1 . 1.366(10) ?
N2 C4 . 1.397(10) ?
N2 C7 . 1.454(10) ?
N1 C1 . 1.352(10) ?
N1 C3 . 1.406(10) ?
N1 C14 . 1.477(10) ?
C15 C14 2_756 1.499(11) ?
C15 C14 . 1.499(11) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C12 C7 . 1.374(11) ?
C12 C11 . 1.384(12) ?
C12 H12 . 0.95 ?
C24 C23 . 1.529(11) ?
C24 C23 2_756 1.529(11) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
O2 C22 . 1.12(3) ?
O2 C50 . 1.19(3) ?
O2 C19 . 1.335(13) ?
N4 C2 . 1.371(10) ?
N4 C6 . 1.403(11) ?
N4 C23 . 1.469(11) ?
C9 C8 . 1.365(12) ?
C9 C10 . 1.381(13) ?
C9 H9 . 0.95 ?
N3 C5 . 1.374(11) ?
N3 C2 . 1.379(10) ?
N3 C16 . 1.452(11) ?
C21 C16 . 1.388(12) ?
C21 C20 . 1.392(15) ?
C21 H21 . 0.95 ?
C16 C17 . 1.370(11) ?
C20 C19 . 1.344(16) ?
C20 H20 . 0.95 ?
C18 C17 . 1.387(12) ?
C18 C19 . 1.394(14) ?
C18 H18 . 0.95 ?
C17 H17 . 0.95 ?
C8 C7 . 1.384(11) ?
C8 H8 . 0.95 ?
C3 C4 . 1.348(13) ?
C3 H3 . 0.95 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C10 C11 . 1.392(12) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C4 H4 . 0.95 ?
C5 C6 . 1.357(14) ?
C5 H5 . 0.95 ?
C11 H11 . 0.95 ?
C6 H6 . 0.95 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
O101 C102 . 1.086(17) ?
C101 C102 . 1.79(4) ?
C101 H10A . 0.98 ?
C101 H10B . 0.98 ?
C101 H10C . 0.98 ?
C103 C102 . 1.34(2) ?
C103 H10D . 0.98 ?
C103 H10E . 0.98 ?
C103 H10F . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 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
C2 Cu1 C1 171.0(3) . . ?
C2 Cu1 Cu1 91.9(2) . 2_756 ?
C1 Cu1 Cu1 97.0(2) . 2_756 ?
F4 P1 F3 89.9(3) . 2_655 ?
F4 P1 F3 89.9(3) . . ?
F3 P1 F3 179.7(6) 2_655 . ?
F4 P1 F2 93.6(5) . 2_655 ?
F3 P1 F2 86.6(5) 2_655 2_655 ?
F3 P1 F2 93.4(5) . 2_655 ?
F4 P1 F2 93.6(5) . . ?
F3 P1 F2 93.4(5) 2_655 . ?
F3 P1 F2 86.6(5) . . ?
F2 P1 F2 172.8(10) 2_655 . ?
F4 P1 F1 180.000(2) . . ?
F3 P1 F1 90.1(3) 2_655 . ?
F3 P1 F1 90.1(3) . . ?
F2 P1 F1 86.4(5) 2_655 . ?
F2 P1 F1 86.4(5) . . ?
F16 P2 F15 98.1(13) . . ?
F16 P2 F13 176.1(12) . . ?
F15 P2 F13 79.7(13) . . ?
F16 P2 F12 88.2(11) . . ?
F15 P2 F12 173.4(13) . . ?
F13 P2 F12 93.9(12) . . ?
F16 P2 F11 92.9(9) . . ?
F15 P2 F11 87.7(11) . . ?
F13 P2 F11 83.9(11) . . ?
F12 P2 F11 89.9(8) . . ?
F16 P2 F14 91.3(10) . . ?
F15 P2 F14 92.2(11) . . ?
F13 P2 F14 91.9(11) . . ?
F12 P2 F14 89.7(8) . . ?
F11 P2 F14 175.8(10) . . ?
C10 O1 C13 116.9(7) . . ?
C1 N2 C4 110.9(7) . . ?
C1 N2 C7 125.3(6) . . ?
C4 N2 C7 123.5(7) . . ?
C1 N1 C3 112.7(7) . . ?
C1 N1 C14 124.3(7) . . ?
C3 N1 C14 122.8(7) . . ?
C14 C15 C14 111.9(10) 2_756 . ?
C14 C15 H15A 109.2 2_756 . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 2_756 . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C7 C12 C11 120.5(7) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C23 C24 C23 117.1(10) . 2_756 ?
C23 C24 H24A 108 . . ?
C23 C24 H24A 108 2_756 . ?
C23 C24 H24B 108 . . ?
C23 C24 H24B 108 2_756 . ?
H24A C24 H24B 107.3 . . ?
C22 O2 C50 80.6(17) . . ?
C22 O2 C19 136.1(16) . . ?
C50 O2 C19 137(2) . . ?
C2 N4 C6 110.7(7) . . ?
C2 N4 C23 125.0(7) . . ?
C6 N4 C23 124.3(7) . . ?
C8 C9 C10 120.5(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 N3 C2 111.8(7) . . ?
C5 N3 C16 124.2(7) . . ?
C2 N3 C16 123.3(7) . . ?
C16 C21 C20 117.9(9) . . ?
C16 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C17 C16 C21 121.7(8) . . ?
C17 C16 N3 120.0(7) . . ?
C21 C16 N3 118.3(7) . . ?
N4 C2 N3 103.7(7) . . ?
N4 C2 Cu1 128.6(6) . . ?
N3 C2 Cu1 127.5(6) . . ?
C19 C20 C21 121.8(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C17 C18 C19 120.7(9) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C16 C17 C18 118.4(8) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C9 C8 C7 119.8(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C4 C3 N1 104.9(7) . . ?
C4 C3 H3 127.6 . . ?
N1 C3 H3 127.6 . . ?
N4 C23 C24 111.9(7) . . ?
N4 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C12 C7 C8 120.2(8) . . ?
C12 C7 N2 120.7(7) . . ?
C8 C7 N2 119.1(7) . . ?
O1 C10 C9 115.7(7) . . ?
O1 C10 C11 124.2(8) . . ?
C9 C10 C11 120.1(8) . . ?
N1 C14 C15 113.6(7) . . ?
N1 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C3 C4 N2 107.8(7) . . ?
C3 C4 H4 126.1 . . ?
N2 C4 H4 126.1 . . ?
C6 C5 N3 106.8(8) . . ?
C6 C5 H5 126.6 . . ?
N3 C5 H5 126.6 . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N1 C1 N2 103.7(7) . . ?
N1 C1 Cu1 127.7(6) . . ?
N2 C1 Cu1 128.6(6) . . ?
O2 C19 C20 122.3(12) . . ?
O2 C19 C18 118.3(12) . . ?
C20 C19 C18 119.3(9) . . ?
C5 C6 N4 106.9(8) . . ?
C5 C6 H6 126.6 . . ?
N4 C6 H6 126.6 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O101 C102 C103 149(2) . . ?
O101 C102 C101 106(2) . . ?
C103 C102 C101 98(2) . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

# 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
####################################################################### 
# 
# 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 1434654'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_date             2014-05-28T15:29:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C58 H74 Cu2 F12 N8 O1 P2'
_chemical_formula_weight         1316.29

#------------------ 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                   14.770(6)
_cell_length_b                   14.987(6)
_cell_length_c                   15.349(6)
_cell_angle_alpha                98.795(3)
_cell_angle_beta                 107.088(4)
_cell_angle_gamma                100.076(3)
_cell_volume                     3121(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6386
_cell_measurement_theta_min      3.077
_cell_measurement_theta_max      27.4835

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

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_T_max  1

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

_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      123.15
_diffrn_measurement_device       
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            29106
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.968
_reflns_number_total             13297
_reflns_number_gt                11027
_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)+(0.0925P)²+6.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13297
_refine_ls_number_parameters     743
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1809
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.006
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.836

#------------------ 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
Cu2 Cu 0.41563(3) 0.12659(3) 0.11738(3) 0.02384(12) Uani 1 d . . .
Cu1 Cu 0.91692(3) 0.16605(3) 0.60021(3) 0.02283(12) Uani 1 d . . .
P1 P 0.24925(7) 0.15757(7) 0.57994(6) 0.0247(2) Uani 1 d . . .
P2 P 0.19937(8) 0.86969(8) 0.93602(7) 0.0325(2) Uani 1 d . . .
F3 F 0.26234(17) 0.09141(16) 0.65428(16) 0.0360(5) Uani 1 d . . .
F4 F 0.1953(2) 0.06809(19) 0.49795(18) 0.0491(7) Uani 1 d . . .
F8 F 0.2437(5) 0.9634(5) 1.0170(5) 0.039(2) Uiso 0.510(6) d P 1 A
F2 F 0.3040(2) 0.24606(16) 0.66419(18) 0.0452(6) Uani 1 d . . .
F1 F 0.35223(17) 0.14735(17) 0.56936(17) 0.0377(5) Uani 1 d . . .
F6 F 0.14659(19) 0.16657(19) 0.5913(2) 0.0481(7) Uani 1 d . . .
F5 F 0.2374(2) 0.2241(2) 0.50835(19) 0.0507(7) Uani 1 d . . .
O1 O 0.2899(3) 0.4612(3) 0.9389(3) 0.0613(10) Uani 1 d . . .
N8 N 0.9638(2) 0.0417(2) 0.7314(2) 0.0225(6) Uani 1 d . . .
N3 N 0.5449(2) 0.1492(2) 0.3086(2) 0.0240(6) Uani 1 d . . .
N7 N 0.8451(2) 0.1018(2) 0.7422(2) 0.0218(6) Uani 1 d . . .
N5 N 0.9394(2) 0.3287(2) 0.5191(2) 0.0232(6) Uani 1 d . . .
F7 F 0.1498(4) 0.7727(5) 0.8525(4) 0.0413(15) Uiso 0.510(6) d P 1 A
C25 C 0.5170(3) -0.1393(2) 0.1451(3) 0.0255(7) Uani 1 d . . .
H25A H 0.5505 -0.1593 0.2023 0.031 Uiso 1 calc R . .
H25B H 0.4782 -0.1957 0.097 0.031 Uiso 1 calc R . .
N1 N 0.2840(2) 0.2215(2) 0.0067(2) 0.0234(6) Uani 1 d . . .
N2 N 0.3493(2) 0.1475(2) -0.0793(2) 0.0260(6) Uani 1 d . . .
N6 N 0.9102(2) 0.2048(2) 0.4151(2) 0.0216(6) Uani 1 d . . .
C35 C 0.7755(3) 0.1594(2) 0.7291(2) 0.0233(7) Uani 1 d . . .
C52 C 0.8902(3) 0.1070(2) 0.3684(3) 0.0242(7) Uani 1 d . . .
H52A H 0.8334 0.0934 0.3107 0.029 Uiso 1 calc R . .
H52B H 0.8738 0.0671 0.4099 0.029 Uiso 1 calc R . .
C54 C 1.0447(3) 0.0176(2) 0.7032(3) 0.0254(7) Uani 1 d . . .
H54A H 1.1038 0.0317 0.7589 0.03 Uiso 1 calc R . .
H54B H 1.0585 0.0562 0.6596 0.03 Uiso 1 calc R . .
C13 C 0.1418(3) 0.2346(3) 0.1695(3) 0.0289(8) Uani 1 d . . .
H13 H 0.0811 0.2047 0.1729 0.035 Uiso 1 calc R . .
C39 C 0.6403(3) 0.2691(3) 0.7052(3) 0.0323(8) Uani 1 d . . .
C45 C 0.9576(3) 0.3909(2) 0.6078(2) 0.0244(7) Uani 1 d . . .
C12 C 0.2035(3) 0.3050(3) 0.2437(3) 0.0280(8) Uani 1 d . . .
C6 C 0.2456(3) 0.2364(3) -0.0826(3) 0.0308(8) Uani 1 d . . .
H6 H 0.1998 0.2726 -0.1019 0.037 Uiso 1 calc R . .
C7 C 0.2555(3) 0.2530(2) 0.0867(2) 0.0229(7) Uani 1 d . . .
N4 N 0.4992(2) 0.0057(2) 0.2380(2) 0.0229(6) Uani 1 d . . .
C40 C 0.8025(3) 0.2490(3) 0.7841(3) 0.0285(8) Uani 1 d . . .
C53 C 0.9780(3) 0.0842(2) 0.3438(3) 0.0250(7) Uani 1 d . . .
H53A H 0.994 0.1232 0.3014 0.03 Uiso 1 calc R . .
H53B H 1.0352 0.0981 0.4013 0.03 Uiso 1 calc R . .
C26 C 0.4483(3) -0.0797(2) 0.1667(2) 0.0253(7) Uani 1 d . . .
H26A H 0.412 -0.0631 0.1086 0.03 Uiso 1 calc R . .
H26B H 0.4003 -0.117 0.1883 0.03 Uiso 1 calc R . .
C20 C 0.6471(3) 0.3975(3) 0.3240(3) 0.0273(7) Uani 1 d . . .
H20 H 0.6927 0.4341 0.3035 0.033 Uiso 1 calc R . .
C37 C 0.7324(3) 0.3024(3) 0.7705(3) 0.0350(9) Uani 1 d . . .
H37 H 0.7487 0.3635 0.8075 0.042 Uiso 1 calc R . .
C14 C 0.2898(3) 0.3519(3) 0.2356(3) 0.0292(8) Uani 1 d . . .
H14 H 0.331 0.4023 0.2846 0.035 Uiso 1 calc R . .
C10 C 0.1659(3) 0.2064(2) 0.0904(3) 0.0264(7) Uani 1 d . . .
C36 C 0.6563(3) 0.0255(3) 0.6042(3) 0.0362(9) Uani 1 d . . .
H36A H 0.5893 0.0124 0.5613 0.054 Uiso 1 calc R . .
H36B H 0.6612 -0.0186 0.6455 0.054 Uiso 1 calc R . .
H36C H 0.7006 0.0193 0.5683 0.054 Uiso 1 calc R . .
C27 C 0.4070(3) 0.0870(3) -0.1106(3) 0.0277(8) Uani 1 d . . .
H27A H 0.3629 0.035 -0.1617 0.033 Uiso 1 calc R . .
H27B H 0.4401 0.0603 -0.0583 0.033 Uiso 1 calc R . .
F9 F 0.2210(5) 0.8038(5) 1.0031(5) 0.068(2) Uiso 0.510(6) d P 1 A
C41 C 0.6834(3) 0.1227(2) 0.6618(3) 0.0249(7) Uani 1 d . . .
C29 C 0.9229(3) 0.2785(3) 0.3723(3) 0.0279(8) Uani 1 d . . .
H29 H 0.9193 0.2748 0.309 0.033 Uiso 1 calc R . .
C38 C 0.6161(3) 0.1797(3) 0.6506(3) 0.0288(8) Uani 1 d . . .
H38 H 0.5533 0.1567 0.6051 0.035 Uiso 1 calc R . .
C1 C 0.5623(3) 0.0098(3) 0.3266(3) 0.0293(8) Uani 1 d . . .
H1 H 0.5813 -0.0411 0.3512 0.035 Uiso 1 calc R . .
C8 C 0.3173(3) 0.3270(3) 0.1575(3) 0.0259(7) Uani 1 d . . .
C18 C 0.5315(3) 0.3870(3) 0.4056(3) 0.0268(7) Uani 1 d . . .
H18 H 0.4983 0.4164 0.4418 0.032 Uiso 1 calc R . .
C4 C 0.3480(3) 0.1660(2) 0.0100(2) 0.0235(7) Uani 1 d . . .
C9 C 0.4103(3) 0.3794(3) 0.1491(3) 0.0344(9) Uani 1 d . . .
H9A H 0.444 0.429 0.205 0.052 Uiso 1 calc R . .
H9B H 0.3949 0.4066 0.0939 0.052 Uiso 1 calc R . .
H9C H 0.4525 0.3368 0.143 0.052 Uiso 1 calc R . .
C48 C 0.8988(3) 0.4751(3) 0.7156(3) 0.0357(9) Uani 1 d . . .
H48 H 0.8463 0.4907 0.7335 0.043 Uiso 1 calc R . .
C3 C 0.5911(3) 0.0998(3) 0.3707(3) 0.0287(8) Uani 1 d . . .
H3 H 0.6348 0.1249 0.4324 0.034 Uiso 1 calc R . .
C23 C 0.5607(3) 0.2492(2) 0.3293(2) 0.0231(7) Uani 1 d . . .
C31 C 0.9104(2) 0.1002(2) 0.6957(2) 0.0217(7) Uani 1 d . . .
C16 C 0.5098(3) 0.2904(3) 0.3813(2) 0.0252(7) Uani 1 d . . .
C42 C 0.5678(3) 0.3302(3) 0.6905(4) 0.0492(12) Uani 1 d . . .
H42A H 0.5067 0.2955 0.6421 0.074 Uiso 1 calc R . .
H42B H 0.5945 0.3854 0.671 0.074 Uiso 1 calc R . .
H42C H 0.5553 0.3493 0.7491 0.074 Uiso 1 calc R . .
C19 C 0.6003(3) 0.4419(3) 0.3785(3) 0.0260(7) Uani 1 d . . .
C44 C 1.0534(3) 0.4264(2) 0.6658(3) 0.0303(8) Uani 1 d . . .
C30 C 0.9414(3) 0.3566(3) 0.4372(3) 0.0294(8) Uani 1 d . . .
H30 H 0.9534 0.4186 0.4288 0.035 Uiso 1 calc R . .
C21 C 0.6289(3) 0.3009(3) 0.2988(3) 0.0259(7) Uani 1 d . . .
C2 C 0.4880(3) 0.0915(2) 0.2261(2) 0.0239(7) Uani 1 d . . .
C46 C 0.8788(3) 0.4133(3) 0.6305(3) 0.0293(8) Uani 1 d . . .
C24 C 0.6229(3) 0.5459(3) 0.4060(3) 0.0352(9) Uani 1 d . . .
H24A H 0.673 0.5724 0.3811 0.053 Uiso 1 calc R . .
H24B H 0.6467 0.5656 0.4742 0.053 Uiso 1 calc R . .
H24C H 0.5638 0.5677 0.3806 0.053 Uiso 1 calc R . .
C47 C 0.7749(3) 0.3713(4) 0.5680(3) 0.0429(10) Uani 1 d . . .
H47A H 0.7303 0.3961 0.5961 0.064 Uiso 1 calc R . .
H47B H 0.7613 0.3037 0.5605 0.064 Uiso 1 calc R . .
H47C H 0.7657 0.387 0.5067 0.064 Uiso 1 calc R . .
C34 C 0.9028(3) 0.2880(3) 0.8540(3) 0.0406(10) Uani 1 d . . .
H34A H 0.9073 0.3514 0.8857 0.061 Uiso 1 calc R . .
H34B H 0.9511 0.2889 0.8218 0.061 Uiso 1 calc R . .
H34C H 0.9153 0.2492 0.9001 0.061 Uiso 1 calc R . .
C17 C 0.4322(3) 0.2333(3) 0.4087(3) 0.0355(9) Uani 1 d . . .
H17A H 0.427 0.1672 0.3862 0.053 Uiso 1 calc R . .
H17B H 0.3696 0.2484 0.3809 0.053 Uiso 1 calc R . .
H17C H 0.4496 0.2471 0.4769 0.053 Uiso 1 calc R . .
C33 C 0.8574(3) 0.0447(3) 0.8058(3) 0.0284(8) Uani 1 d . . .
H33 H 0.8206 0.0343 0.8462 0.034 Uiso 1 calc R . .
C28 C 0.9207(2) 0.2346(2) 0.5063(2) 0.0217(7) Uani 1 d . . .
C32 C 0.9315(3) 0.0071(3) 0.7990(2) 0.0269(7) Uani 1 d . . .
H32 H 0.9573 -0.0353 0.8337 0.032 Uiso 1 calc R . .
C15 C 0.1774(4) 0.3287(3) 0.3316(3) 0.0403(10) Uani 1 d . . .
H15A H 0.1143 0.2889 0.324 0.06 Uiso 1 calc R . .
H15B H 0.1737 0.3939 0.3426 0.06 Uiso 1 calc R . .
H15C H 0.2275 0.3186 0.3849 0.06 Uiso 1 calc R . .
C49 C 1.0699(3) 0.4891(3) 0.7497(3) 0.0371(9) Uani 1 d . . .
H49 H 1.1349 0.5147 0.7904 0.044 Uiso 1 calc R . .
C11 C 0.0989(3) 0.1282(3) 0.0110(3) 0.0360(9) Uani 1 d . . .
H11A H 0.1287 0.1183 -0.0378 0.054 Uiso 1 calc R . .
H11B H 0.0365 0.1445 -0.015 0.054 Uiso 1 calc R . .
H11C H 0.0881 0.0713 0.0342 0.054 Uiso 1 calc R . .
C50 C 0.9938(3) 0.5144(3) 0.7746(3) 0.0369(9) Uani 1 d . . .
C22 C 0.6788(3) 0.2547(3) 0.2387(3) 0.0394(10) Uani 1 d . . .
H22A H 0.6571 0.1871 0.2284 0.059 Uiso 1 calc R . .
H22B H 0.7494 0.2735 0.2701 0.059 Uiso 1 calc R . .
H22C H 0.6624 0.2733 0.1786 0.059 Uiso 1 calc R . .
C57 C 0.1751(5) 0.4732(5) 1.0170(5) 0.0741(18) Uani 1 d . . .
H57A H 0.1538 0.5167 1.0568 0.111 Uiso 1 calc R . .
H57B H 0.1939 0.4243 1.0493 0.111 Uiso 1 calc R . .
H57C H 0.1216 0.4452 0.9583 0.111 Uiso 1 calc R . .
C5 C 0.2866(3) 0.1890(3) -0.1363(3) 0.0307(8) Uani 1 d . . .
H5 H 0.2746 0.1849 -0.2012 0.037 Uiso 1 calc R . .
C58 C 0.2608(5) 0.5242(4) 0.9964(4) 0.0709(18) Uani 1 d . . .
H58A H 0.2426 0.5743 0.9646 0.085 Uiso 1 calc R . .
H58B H 0.3151 0.5526 1.0553 0.085 Uiso 1 calc R . .
C43 C 1.1365(3) 0.3985(4) 0.6398(4) 0.0498(12) Uani 1 d . . .
H43A H 1.1981 0.4304 0.6889 0.075 Uiso 1 calc R . .
H43B H 1.1368 0.4156 0.5807 0.075 Uiso 1 calc R . .
H43C H 1.1288 0.3312 0.6327 0.075 Uiso 1 calc R . .
C56 C 0.3979(5) 0.4259(5) 0.8585(5) 0.081(2) Uani 1 d . . .
H56A H 0.4512 0.4535 0.838 0.121 Uiso 1 calc R . .
H56B H 0.3424 0.3911 0.8038 0.121 Uiso 1 calc R . .
H56C H 0.4199 0.3838 0.8988 0.121 Uiso 1 calc R . .
C55 C 0.3678(5) 0.5013(4) 0.9117(5) 0.0681(16) Uani 1 d . . .
H55A H 0.4233 0.5361 0.9675 0.082 Uiso 1 calc R . .
H55B H 0.3476 0.5452 0.8719 0.082 Uiso 1 calc R . .
C51 C 1.0135(4) 0.5833(4) 0.8657(3) 0.0555(14) Uani 1 d . . .
H51A H 0.9516 0.5926 0.8723 0.083 Uiso 1 calc R . .
H51B H 1.0534 0.6427 0.8652 0.083 Uiso 1 calc R . .
H51C H 1.0482 0.559 0.9183 0.083 Uiso 1 calc R . .
F10 F 0.1929(6) 0.9505(6) 0.8728(5) 0.080(2) Uiso 0.510(6) d P 1 A
F44 F 0.0956(5) 0.8704(5) 0.9365(5) 0.072(2) Uiso 0.510(6) d P 1 A
F22 F 0.3123(4) 0.8841(4) 0.9380(4) 0.0527(16) Uiso 0.510(6) d P 1 A
F32 F 0.2827(6) 0.8185(6) 0.9698(6) 0.076(2) Uiso 0.490(6) d P 2 A
F34 F 0.1401(5) 0.8157(5) 0.9943(5) 0.067(2) Uiso 0.490(6) d P 2 A
F35 F 0.2436(5) 0.9127(5) 0.8690(5) 0.066(2) Uiso 0.490(6) d P 2 A
F33 F 0.1029(4) 0.9085(4) 0.8975(4) 0.0510(16) Uiso 0.490(6) d P 2 A
F30 F 0.1619(5) 0.7985(6) 0.8430(5) 0.054(2) Uiso 0.490(6) d P 2 A
F31 F 0.2412(5) 0.9477(5) 1.0301(5) 0.0346(19) Uiso 0.490(6) d P 2 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
Cu2 C4 1.898(4) . ?
Cu2 C2 1.903(4) . ?
Cu1 C28 1.902(3) . ?
Cu1 C31 1.904(3) . ?
P1 F5 1.586(3) . ?
P1 F4 1.593(3) . ?
P1 F6 1.603(3) . ?
P1 F2 1.603(3) . ?
P1 F1 1.607(2) . ?
P1 F3 1.614(2) . ?
P2 F30 1.532(8) . ?
P2 F35 1.533(7) . ?
P2 F44 1.537(7) . ?
P2 F9 1.539(7) . ?
P2 F32 1.566(8) . ?
P2 F31 1.594(7) . ?
P2 F8 1.616(7) . ?
P2 F33 1.618(6) . ?
P2 F34 1.630(7) . ?
P2 F22 1.634(6) . ?
P2 F10 1.662(8) . ?
P2 F7 1.672(6) . ?
O1 C58 1.401(7) . ?
O1 C55 1.407(7) . ?
N8 C31 1.351(4) . ?
N8 C32 1.393(5) . ?
N8 C54 1.468(4) . ?
N3 C2 1.358(5) . ?
N3 C3 1.389(4) . ?
N3 C23 1.447(4) . ?
N7 C31 1.360(4) . ?
N7 C33 1.387(5) . ?
N7 C35 1.444(4) . ?
N5 C28 1.360(4) . ?
N5 C30 1.391(5) . ?
N5 C45 1.450(4) . ?
C25 C27 1.524(5) 2_655 ?
C25 C26 1.537(5) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
N1 C4 1.360(4) . ?
N1 C6 1.390(5) . ?
N1 C7 1.450(4) . ?
N2 C4 1.362(5) . ?
N2 C5 1.379(5) . ?
N2 C27 1.469(5) . ?
N6 C28 1.356(4) . ?
N6 C29 1.382(4) . ?
N6 C52 1.466(4) . ?
C35 C40 1.393(5) . ?
C35 C41 1.400(5) . ?
C52 C53 1.531(5) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C54 C53 1.518(5) 2_756 ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C13 C10 1.388(5) . ?
C13 C12 1.388(6) . ?
C13 H13 0.95 . ?
C39 C37 1.383(6) . ?
C39 C38 1.393(6) . ?
C39 C42 1.516(5) . ?
C45 C44 1.389(5) . ?
C45 C46 1.390(5) . ?
C12 C14 1.393(6) . ?
C12 C15 1.517(5) . ?
C6 C5 1.347(5) . ?
C6 H6 0.95 . ?
C7 C8 1.393(5) . ?
C7 C10 1.404(5) . ?
N4 C2 1.357(4) . ?
N4 C1 1.390(5) . ?
N4 C26 1.467(4) . ?
C40 C37 1.404(5) . ?
C40 C34 1.503(5) . ?
C53 C54 1.518(5) 2_756 ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C20 C21 1.396(5) . ?
C20 C19 1.398(5) . ?
C20 H20 0.95 . ?
C37 H37 0.95 . ?
C14 C8 1.394(5) . ?
C14 H14 0.95 . ?
C10 C11 1.513(5) . ?
C36 C41 1.502(5) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C27 C25 1.524(5) 2_655 ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C41 C38 1.409(5) . ?
C29 C30 1.345(5) . ?
C29 H29 0.95 . ?
C38 H38 0.95 . ?
C1 C3 1.346(5) . ?
C1 H1 0.95 . ?
C8 C9 1.509(5) . ?
C18 C16 1.393(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.95 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C48 C50 1.391(6) . ?
C48 C46 1.399(5) . ?
C48 H48 0.95 . ?
C3 H3 0.95 . ?
C23 C16 1.395(5) . ?
C23 C21 1.396(5) . ?
C16 C17 1.508(5) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C19 C24 1.501(5) . ?
C44 C49 1.402(6) . ?
C44 C43 1.503(6) . ?
C30 H30 0.95 . ?
C21 C22 1.502(5) . ?
C46 C47 1.511(6) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C33 C32 1.338(5) . ?
C33 H33 0.95 . ?
C32 H32 0.95 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C49 C50 1.383(6) . ?
C49 H49 0.95 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C50 C51 1.524(6) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C57 C58 1.502(10) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C5 H5 0.95 . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C56 C55 1.500(10) . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 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
C4 Cu2 C2 177.54(16) . . ?
C28 Cu1 C31 177.95(14) . . ?
F5 P1 F4 91.63(17) . . ?
F5 P1 F6 90.17(15) . . ?
F4 P1 F6 89.73(15) . . ?
F5 P1 F2 89.73(16) . . ?
F4 P1 F2 178.64(16) . . ?
F6 P1 F2 90.35(16) . . ?
F5 P1 F1 90.65(14) . . ?
F4 P1 F1 90.10(15) . . ?
F6 P1 F1 179.16(15) . . ?
F2 P1 F1 89.80(15) . . ?
F5 P1 F3 179.01(17) . . ?
F4 P1 F3 89.36(15) . . ?
F6 P1 F3 89.86(14) . . ?
F2 P1 F3 89.28(14) . . ?
F1 P1 F3 89.32(13) . . ?
F30 P2 F35 73.1(4) . . ?
F30 P2 F44 92.3(4) . . ?
F35 P2 F44 123.3(4) . . ?
F30 P2 F9 99.2(4) . . ?
F35 P2 F9 138.6(4) . . ?
F44 P2 F9 97.2(4) . . ?
F30 P2 F32 88.3(4) . . ?
F35 P2 F32 94.2(4) . . ?
F44 P2 F32 140.9(4) . . ?
F9 P2 F32 44.4(4) . . ?
F30 P2 F31 176.8(4) . . ?
F35 P2 F31 103.7(4) . . ?
F44 P2 F31 89.2(4) . . ?
F9 P2 F31 83.4(4) . . ?
F32 P2 F31 92.2(4) . . ?
F30 P2 F8 165.0(4) . . ?
F35 P2 F8 92.8(4) . . ?
F44 P2 F8 91.1(4) . . ?
F9 P2 F8 94.9(4) . . ?
F32 P2 F8 98.1(4) . . ?
F31 P2 F8 12.0(4) . . ?
F30 P2 F33 86.8(4) . . ?
F35 P2 F33 90.5(4) . . ?
F44 P2 F33 33.2(3) . . ?
F9 P2 F33 130.4(4) . . ?
F32 P2 F33 172.0(4) . . ?
F31 P2 F33 93.0(3) . . ?
F8 P2 F33 88.2(3) . . ?
F30 P2 F34 99.8(4) . . ?
F35 P2 F34 172.0(4) . . ?
F44 P2 F34 52.4(4) . . ?
F9 P2 F34 44.8(3) . . ?
F32 P2 F34 89.0(4) . . ?
F31 P2 F34 83.4(4) . . ?
F8 P2 F34 93.9(4) . . ?
F33 P2 F34 85.5(3) . . ?
F30 P2 F22 92.5(4) . . ?
F35 P2 F22 52.8(3) . . ?
F44 P2 F22 172.3(4) . . ?
F9 P2 F22 87.9(3) . . ?
F32 P2 F22 45.2(3) . . ?
F31 P2 F22 85.7(3) . . ?
F8 P2 F22 82.7(3) . . ?
F33 P2 F22 141.4(3) . . ?
F34 P2 F22 132.4(3) . . ?
F30 P2 F10 86.6(4) . . ?
F35 P2 F10 37.1(3) . . ?
F44 P2 F10 89.1(4) . . ?
F9 P2 F10 171.3(4) . . ?
F32 P2 F10 129.9(4) . . ?
F31 P2 F10 90.7(4) . . ?
F8 P2 F10 78.9(4) . . ?
F33 P2 F10 56.1(4) . . ?
F34 P2 F10 140.9(4) . . ?
F22 P2 F10 85.2(4) . . ?
F30 P2 F7 15.7(3) . . ?
F35 P2 F7 88.3(4) . . ?
F44 P2 F7 87.0(3) . . ?
F9 P2 F7 85.3(4) . . ?
F32 P2 F7 83.3(4) . . ?
F31 P2 F7 167.4(4) . . ?
F8 P2 F7 178.1(3) . . ?
F33 P2 F7 90.3(3) . . ?
F34 P2 F7 84.8(4) . . ?
F22 P2 F7 99.2(3) . . ?
F10 P2 F7 101.2(4) . . ?
C58 O1 C55 114.4(5) . . ?
C31 N8 C32 110.7(3) . . ?
C31 N8 C54 124.9(3) . . ?
C32 N8 C54 124.4(3) . . ?
C2 N3 C3 111.0(3) . . ?
C2 N3 C23 125.5(3) . . ?
C3 N3 C23 123.4(3) . . ?
C31 N7 C33 111.2(3) . . ?
C31 N7 C35 123.5(3) . . ?
C33 N7 C35 125.2(3) . . ?
C28 N5 C30 111.1(3) . . ?
C28 N5 C45 123.8(3) . . ?
C30 N5 C45 125.0(3) . . ?
C27 C25 C26 112.2(3) 2_655 . ?
C27 C25 H25A 109.2 2_655 . ?
C26 C25 H25A 109.2 . . ?
C27 C25 H25B 109.2 2_655 . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C4 N1 C6 111.6(3) . . ?
C4 N1 C7 122.2(3) . . ?
C6 N1 C7 126.0(3) . . ?
C4 N2 C5 111.5(3) . . ?
C4 N2 C27 123.6(3) . . ?
C5 N2 C27 124.9(3) . . ?
C28 N6 C29 111.2(3) . . ?
C28 N6 C52 124.4(3) . . ?
C29 N6 C52 124.3(3) . . ?
C40 C35 C41 122.7(3) . . ?
C40 C35 N7 118.8(3) . . ?
C41 C35 N7 118.5(3) . . ?
N6 C52 C53 111.5(3) . . ?
N6 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
N6 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108 . . ?
N8 C54 C53 111.9(3) . 2_756 ?
N8 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 2_756 . ?
N8 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 2_756 . ?
H54A C54 H54B 107.9 . . ?
C10 C13 C12 122.2(4) . . ?
C10 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C37 C39 C38 119.0(3) . . ?
C37 C39 C42 120.6(4) . . ?
C38 C39 C42 120.4(4) . . ?
C44 C45 C46 122.8(3) . . ?
C44 C45 N5 118.5(3) . . ?
C46 C45 N5 118.7(3) . . ?
C13 C12 C14 118.4(3) . . ?
C13 C12 C15 120.3(4) . . ?
C14 C12 C15 121.3(4) . . ?
C5 C6 N1 106.2(3) . . ?
C5 C6 H6 126.9 . . ?
N1 C6 H6 126.9 . . ?
C8 C7 C10 122.1(3) . . ?
C8 C7 N1 119.6(3) . . ?
C10 C7 N1 118.3(3) . . ?
C2 N4 C1 111.2(3) . . ?
C2 N4 C26 123.7(3) . . ?
C1 N4 C26 125.1(3) . . ?
C35 C40 C37 117.2(3) . . ?
C35 C40 C34 121.8(3) . . ?
C37 C40 C34 121.0(3) . . ?
C54 C53 C52 110.1(3) 2_756 . ?
C54 C53 H53A 109.6 2_756 . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 2_756 . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
N4 C26 C25 113.3(3) . . ?
N4 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
N4 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119 . . ?
C19 C20 H20 119 . . ?
C39 C37 C40 122.2(4) . . ?
C39 C37 H37 118.9 . . ?
C40 C37 H37 118.9 . . ?
C12 C14 C8 121.8(4) . . ?
C12 C14 H14 119.1 . . ?
C8 C14 H14 119.1 . . ?
C13 C10 C7 117.6(3) . . ?
C13 C10 C11 121.6(3) . . ?
C7 C10 C11 120.8(3) . . ?
C41 C36 H36A 109.5 . . ?
C41 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C41 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C27 C25 112.0(3) . 2_655 ?
N2 C27 H27A 109.2 . . ?
C25 C27 H27A 109.2 2_655 . ?
N2 C27 H27B 109.2 . . ?
C25 C27 H27B 109.2 2_655 . ?
H27A C27 H27B 107.9 . . ?
C35 C41 C38 117.7(3) . . ?
C35 C41 C36 121.4(3) . . ?
C38 C41 C36 120.9(3) . . ?
C30 C29 N6 107.1(3) . . ?
C30 C29 H29 126.4 . . ?
N6 C29 H29 126.4 . . ?
C39 C38 C41 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C41 C38 H38 119.4 . . ?
C3 C1 N4 106.5(3) . . ?
C3 C1 H1 126.7 . . ?
N4 C1 H1 126.7 . . ?
C7 C8 C14 117.9(3) . . ?
C7 C8 C9 121.0(3) . . ?
C14 C8 C9 121.1(3) . . ?
C16 C18 C19 122.1(3) . . ?
C16 C18 H18 119 . . ?
C19 C18 H18 119 . . ?
N1 C4 N2 103.7(3) . . ?
N1 C4 Cu2 125.6(3) . . ?
N2 C4 Cu2 130.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C50 C48 C46 121.7(4) . . ?
C50 C48 H48 119.1 . . ?
C46 C48 H48 119.1 . . ?
C1 C3 N3 106.9(3) . . ?
C1 C3 H3 126.5 . . ?
N3 C3 H3 126.5 . . ?
C16 C23 C21 122.6(3) . . ?
C16 C23 N3 119.0(3) . . ?
C21 C23 N3 118.4(3) . . ?
N8 C31 N7 104.4(3) . . ?
N8 C31 Cu1 130.5(3) . . ?
N7 C31 Cu1 125.1(2) . . ?
C18 C16 C23 117.7(3) . . ?
C18 C16 C17 120.6(3) . . ?
C23 C16 C17 121.7(3) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C24 121.2(3) . . ?
C20 C19 C24 120.7(3) . . ?
C45 C44 C49 117.7(4) . . ?
C45 C44 C43 121.2(4) . . ?
C49 C44 C43 121.1(4) . . ?
C29 C30 N5 106.4(3) . . ?
C29 C30 H30 126.8 . . ?
N5 C30 H30 126.8 . . ?
C20 C21 C23 117.5(3) . . ?
C20 C21 C22 121.0(4) . . ?
C23 C21 C22 121.4(3) . . ?
N4 C2 N3 104.4(3) . . ?
N4 C2 Cu2 128.8(3) . . ?
N3 C2 Cu2 126.7(3) . . ?
C45 C46 C48 117.4(4) . . ?
C45 C46 C47 122.0(3) . . ?
C48 C46 C47 120.6(4) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C34 H34A 109.5 . . ?
C40 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C40 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C33 N7 106.4(3) . . ?
C32 C33 H33 126.8 . . ?
N7 C33 H33 126.8 . . ?
N6 C28 N5 104.2(3) . . ?
N6 C28 Cu1 130.0(3) . . ?
N5 C28 Cu1 125.7(3) . . ?
C33 C32 N8 107.3(3) . . ?
C33 C32 H32 126.4 . . ?
N8 C32 H32 126.4 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C50 C49 C44 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C49 C50 C48 118.9(4) . . ?
C49 C50 C51 120.5(4) . . ?
C48 C50 C51 120.5(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C6 C5 N2 107.1(3) . . ?
C6 C5 H5 126.4 . . ?
N2 C5 H5 126.4 . . ?
O1 C58 C57 108.8(5) . . ?
O1 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
O1 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C55 C56 109.1(5) . . ?
O1 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
O1 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

