# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1408637'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Co F4 N4 O5'
_chemical_formula_weight         531.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnna

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

_cell_length_a                   18.134(2)
_cell_length_b                   13.8355(16)
_cell_length_c                   9.3325(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2341.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1590
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      20.65

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12087
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         26.38
_reflns_number_total             2400
_reflns_number_gt                1628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0210P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2400
_refine_ls_number_parameters     159
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30252(2) 0.2500 0.2500 0.03056(14) Uani 1 2 d S . .
N1 N 0.24127(11) 0.17889(15) 0.3939(2) 0.0385(5) Uani 1 1 d . . .
N2 N 0.16289(12) 0.07460(17) 0.4851(3) 0.0474(6) Uani 1 1 d . . .
O1 O 0.36146(10) 0.35013(13) 0.3401(2) 0.0474(5) Uani 1 1 d . . .
O2 O 0.41921(12) 0.25346(16) 0.4932(2) 0.0678(6) Uani 1 1 d . . .
F1 F 0.36160(9) 0.48751(13) 0.60565(19) 0.0653(5) Uani 1 1 d . . .
F2 F 0.55705(9) 0.35476(13) 0.3407(2) 0.0682(5) Uani 1 1 d . . .
C1 C 0.40947(15) 0.3309(2) 0.4347(3) 0.0406(7) Uani 1 1 d . . .
C2 C 0.45706(14) 0.41724(18) 0.4718(3) 0.0355(6) Uani 1 1 d . . .
C3 C 0.43088(14) 0.4922(2) 0.5526(3) 0.0407(7) Uani 1 1 d . . .
C4 C 0.52792(15) 0.4268(2) 0.4209(3) 0.0422(7) Uani 1 1 d . . .
C5 C 0.16402(17) 0.0896(2) 0.2182(3) 0.0581(9) Uani 1 1 d . . .
H5A H 0.2015 0.1066 0.1500 0.087 Uiso 1 1 calc R . .
H5B H 0.1197 0.1249 0.1974 0.087 Uiso 1 1 calc R . .
H5C H 0.1543 0.0215 0.2124 0.087 Uiso 1 1 calc R . .
C6 C 0.18945(14) 0.11380(19) 0.3634(3) 0.0386(6) Uani 1 1 d . . .
C7 C 0.24672(16) 0.1809(2) 0.5411(3) 0.0562(8) Uani 1 1 d . . .
H7 H 0.2789 0.2197 0.5933 0.067 Uiso 1 1 calc R . .
C8 C 0.19847(17) 0.1182(3) 0.5972(3) 0.0648(10) Uani 1 1 d . . .
H8 H 0.1906 0.1065 0.6941 0.078 Uiso 1 1 calc R . .
C9 C 0.10590(15) -0.0011(2) 0.4961(4) 0.0565(8) Uani 1 1 d . . .
H9A H 0.1123 -0.0357 0.5856 0.068 Uiso 1 1 calc R . .
H9B H 0.1123 -0.0469 0.4184 0.068 Uiso 1 1 calc R . .
C10 C 0.02870(14) 0.0397(2) 0.4900(3) 0.0493(8) Uani 1 1 d . . .
H10A H 0.0211 0.0711 0.3983 0.059 Uiso 1 1 calc R . .
H10B H 0.0228 0.0879 0.5646 0.059 Uiso 1 1 calc R . .
O1W O 0.5121(2) 0.2500 0.7500 0.0935(12) Uani 1 2 d SD . .
H1 H 0.4817(19) 0.243(4) 0.685(4) 0.140 Uiso 1 1 d D . .


_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
Co1 O1 1.9413(17) . ?
Co1 O1 1.9413(17) 4 ?
Co1 N1 2.001(2) 4 ?
Co1 N1 2.001(2) . ?
N1 C6 1.332(3) . ?
N1 C7 1.378(3) . ?
N2 C6 1.347(3) . ?
N2 C8 1.369(4) . ?
N2 C9 1.475(3) . ?
O1 C1 1.268(3) . ?
O2 C1 1.215(3) . ?
F1 C3 1.352(3) . ?
F2 C4 1.353(3) . ?
C1 C2 1.514(3) . ?
C2 C3 1.368(4) . ?
C2 C4 1.377(4) . ?
C3 C4 1.369(4) 5_666 ?
C4 C3 1.369(4) 5_666 ?
C5 C6 1.470(4) . ?
C7 C8 1.339(4) . ?
C9 C10 1.510(4) . ?
C10 C10 1.525(5) 5_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 113.19(11) . 4 ?
O1 Co1 N1 104.20(8) . 4 ?
O1 Co1 N1 111.46(8) 4 4 ?
O1 Co1 N1 111.46(8) . . ?
O1 Co1 N1 104.20(8) 4 . ?
N1 Co1 N1 112.57(12) 4 . ?
C6 N1 C7 106.1(2) . . ?
C6 N1 Co1 125.48(18) . . ?
C7 N1 Co1 128.27(18) . . ?
C6 N2 C8 107.4(2) . . ?
C6 N2 C9 126.5(3) . . ?
C8 N2 C9 126.1(3) . . ?
C1 O1 Co1 121.97(17) . . ?
O2 C1 O1 126.7(2) . . ?
O2 C1 C2 120.7(3) . . ?
O1 C1 C2 112.6(2) . . ?
C3 C2 C4 116.2(2) . . ?
C3 C2 C1 121.8(2) . . ?
C4 C2 C1 121.9(2) . . ?
F1 C3 C2 119.2(2) . . ?
F1 C3 C4 118.7(2) . 5_666 ?
C2 C3 C4 122.1(2) . 5_666 ?
F2 C4 C3 119.3(2) . 5_666 ?
F2 C4 C2 119.0(2) . . ?
C3 C4 C2 121.7(2) 5_666 . ?
N1 C6 N2 110.1(2) . . ?
N1 C6 C5 124.9(2) . . ?
N2 C6 C5 124.9(2) . . ?
C8 C7 N1 109.2(3) . . ?
C7 C8 N2 107.2(3) . . ?
N2 C9 C10 112.4(2) . . ?
C9 C10 C10 111.0(3) . 5_556 ?

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
O1 Co1 N1 C6 172.2(2) . . . . ?
O1 Co1 N1 C6 -65.4(2) 4 . . . ?
N1 Co1 N1 C6 55.56(19) 4 . . . ?
O1 Co1 N1 C7 -12.8(3) . . . . ?
O1 Co1 N1 C7 109.6(2) 4 . . . ?
N1 Co1 N1 C7 -129.5(3) 4 . . . ?
O1 Co1 O1 C1 -56.10(19) 4 . . . ?
N1 Co1 O1 C1 -177.4(2) 4 . . . ?
N1 Co1 O1 C1 61.0(2) . . . . ?
Co1 O1 C1 O2 -9.4(4) . . . . ?
Co1 O1 C1 C2 170.55(16) . . . . ?
O2 C1 C2 C3 -106.1(3) . . . . ?
O1 C1 C2 C3 73.9(3) . . . . ?
O2 C1 C2 C4 76.9(4) . . . . ?
O1 C1 C2 C4 -103.0(3) . . . . ?
C4 C2 C3 F1 179.9(2) . . . . ?
C1 C2 C3 F1 2.7(4) . . . . ?
C4 C2 C3 C4 1.3(5) . . . 5_666 ?
C1 C2 C3 C4 -175.9(3) . . . 5_666 ?
C3 C2 C4 F2 179.8(2) . . . . ?
C1 C2 C4 F2 -3.1(4) . . . . ?
C3 C2 C4 C3 -1.2(4) . . . 5_666 ?
C1 C2 C4 C3 175.9(3) . . . 5_666 ?
C7 N1 C6 N2 -0.5(3) . . . . ?
Co1 N1 C6 N2 175.31(17) . . . . ?
C7 N1 C6 C5 178.4(3) . . . . ?
Co1 N1 C6 C5 -5.7(4) . . . . ?
C8 N2 C6 N1 1.2(3) . . . . ?
C9 N2 C6 N1 -179.0(2) . . . . ?
C8 N2 C6 C5 -177.8(3) . . . . ?
C9 N2 C6 C5 2.1(4) . . . . ?
C6 N1 C7 C8 -0.3(4) . . . . ?
Co1 N1 C7 C8 -176.0(2) . . . . ?
N1 C7 C8 N2 1.1(4) . . . . ?
C6 N2 C8 C7 -1.4(4) . . . . ?
C9 N2 C8 C7 178.8(3) . . . . ?
C6 N2 C9 C10 -84.0(4) . . . . ?
C8 N2 C9 C10 95.8(4) . . . . ?
N2 C9 C10 C10 -176.9(3) . . . 5_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1 O2 0.824(10) 2.125(17) 2.929(3) 165(5) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1408638'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 Cd2 F8 N4 O8'
_chemical_formula_weight         915.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   20.280(3)
_cell_length_b                   7.5025(12)
_cell_length_c                   20.478(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.022(3)
_cell_angle_gamma                90.00
_cell_volume                     3077.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3682
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14509
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5409
_reflns_number_gt                4375
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+148.4109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5409
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.2181
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.21926(5) 0.47766(15) 0.23835(5) 0.0311(3) Uani 1 1 d . . .
Cd2 Cd 0.74759(5) 1.02980(15) 0.28295(5) 0.0325(3) Uani 1 1 d . . .
N1 N 0.1262(6) 0.5886(17) 0.1826(6) 0.037(3) Uani 1 1 d . . .
N2 N 0.0491(7) 0.6898(18) 0.1055(7) 0.045(3) Uani 1 1 d . . .
N3 N 0.8067(6) 0.9331(18) 0.3755(6) 0.038(3) Uani 1 1 d . . .
N4 N 0.8867(7) 0.8314(18) 0.4511(7) 0.043(3) Uani 1 1 d . . .
O1 O 0.3343(5) 0.4567(15) 0.2806(6) 0.047(3) Uani 1 1 d . . .
O2 O 0.3024(5) 0.6982(14) 0.2266(5) 0.037(2) Uani 1 1 d . . .
O3 O 0.2430(7) 0.3291(18) 0.1457(5) 0.063(4) Uani 1 1 d . . .
O4 O 0.2017(7) 0.5736(17) 0.3358(6) 0.059(3) Uani 1 1 d . . .
O5 O 0.7804(5) 0.8199(13) 0.1947(5) 0.035(2) Uani 1 1 d . . .
O6 O 0.7132(5) 1.0463(15) 0.1728(5) 0.038(2) Uani 1 1 d . . .
O7 O 0.6460(6) 0.9453(19) 0.3023(6) 0.058(3) Uani 1 1 d . . .
O8 O 0.8394(6) 1.1937(17) 0.2531(7) 0.061(4) Uani 1 1 d . . .
F1 F 0.5345(5) 0.8005(18) 0.1554(5) 0.070(3) Uani 1 1 d . . .
F2 F 0.4080(4) 0.7017(16) 0.1470(5) 0.057(3) Uani 1 1 d . . .
F3 F 0.4395(5) 0.6052(13) 0.3777(5) 0.049(2) Uani 1 1 d . . .
F4 F 0.5663(4) 0.7006(14) 0.3855(5) 0.049(2) Uani 1 1 d . . .
F5 F 0.8553(5) 0.8727(17) 0.0915(5) 0.062(3) Uani 1 1 d . . .
F6 F 0.8485(5) 0.8221(18) -0.0372(5) 0.069(3) Uani 1 1 d . . .
F7 F 0.6140(5) 0.8381(18) -0.0635(4) 0.065(3) Uani 1 1 d . . .
F8 F 0.6205(4) 0.8936(15) 0.0652(4) 0.051(3) Uani 1 1 d . . .
C1 C 0.1655(9) 0.674(2) 0.0773(8) 0.050(4) Uani 1 1 d . . .
H1A H 0.1935 0.7724 0.0941 0.075 Uiso 1 1 calc R . .
H1B H 0.1437 0.7012 0.0334 0.075 Uiso 1 1 calc R . .
H1C H 0.1922 0.5690 0.0764 0.075 Uiso 1 1 calc R . .
C2 C 0.1133(8) 0.643(2) 0.1218(7) 0.036(3) Uani 1 1 d . . .
C3 C 0.0668(8) 0.598(2) 0.2082(8) 0.041(4) Uani 1 1 d . . .
H3 H 0.0605 0.5679 0.2508 0.049 Uiso 1 1 calc R . .
C4 C 0.0194(8) 0.660(2) 0.1589(9) 0.050(4) Uani 1 1 d . . .
H4 H -0.0254 0.6786 0.1616 0.060 Uiso 1 1 calc R . .
C5 C 0.0128(9) 0.735(2) 0.0404(9) 0.056(5) Uani 1 1 d . . .
H5A H 0.0439 0.7844 0.0136 0.067 Uiso 1 1 calc R . .
H5B H -0.0199 0.8266 0.0453 0.067 Uiso 1 1 calc R . .
C6 C -0.0222(9) 0.578(3) 0.0051(10) 0.060(5) Uani 1 1 d . . .
H6A H -0.0447 0.6167 -0.0378 0.072 Uiso 1 1 calc R . .
H6B H -0.0561 0.5365 0.0300 0.072 Uiso 1 1 calc R . .
C7 C 0.3466(7) 0.5912(19) 0.2579(7) 0.032(3) Uani 1 1 d . . .
C8 C 0.4195(7) 0.650(2) 0.2623(8) 0.034(3) Uani 1 1 d . . .
C9 C 0.4469(7) 0.7004(18) 0.2067(7) 0.032(3) Uani 1 1 d . . .
C10 C 0.5125(8) 0.751(3) 0.2107(8) 0.044(4) Uani 1 1 d . . .
C11 C 0.5551(6) 0.750(2) 0.2704(8) 0.037(4) Uani 1 1 d . . .
C12 C 0.5279(6) 0.6990(17) 0.3255(7) 0.026(3) Uani 1 1 d . . .
C13 C 0.4624(7) 0.648(2) 0.3211(7) 0.034(3) Uani 1 1 d . . .
C14 C 0.6267(7) 0.803(2) 0.2729(7) 0.036(4) Uani 1 1 d . . .
C15 C 0.9118(8) 0.830(3) 0.3346(9) 0.055(5) Uani 1 1 d . . .
H15A H 0.8863 0.8444 0.2913 0.082 Uiso 1 1 calc R . .
H15B H 0.9270 0.7085 0.3400 0.082 Uiso 1 1 calc R . .
H15C H 0.9496 0.9082 0.3396 0.082 Uiso 1 1 calc R . .
C16 C 0.8692(8) 0.872(2) 0.3857(8) 0.037(3) Uani 1 1 d . . .
C17 C 0.7850(9) 0.929(2) 0.4348(8) 0.045(4) Uani 1 1 d . . .
H17 H 0.7426 0.9624 0.4421 0.054 Uiso 1 1 calc R . .
C18 C 0.8342(9) 0.869(3) 0.4815(9) 0.057(5) Uani 1 1 d . . .
H18 H 0.8322 0.8554 0.5263 0.069 Uiso 1 1 calc R . .
C19 C 0.9517(9) 0.774(2) 0.4853(10) 0.059(5) Uani 1 1 d . . .
H19A H 0.9768 0.7214 0.4536 0.071 Uiso 1 1 calc R . .
H19B H 0.9454 0.6836 0.5175 0.071 Uiso 1 1 calc R . .
C20 C 0.9920(13) 0.928(3) 0.5204(14) 0.106(11) Uani 1 1 d . . .
H20A H 0.9673 0.9755 0.5533 0.127 Uiso 1 1 calc R . .
H20B H 1.0334 0.8794 0.5438 0.127 Uiso 1 1 calc R . .
C21 C 0.7412(7) 0.922(2) 0.1546(6) 0.032(3) Uani 1 1 d . . .
C22 C 0.7378(7) 0.8844(18) 0.0827(6) 0.028(3) Uani 1 1 d . . .
C23 C 0.6788(7) 0.879(2) 0.0408(7) 0.034(3) Uani 1 1 d . . .
C24 C 0.6739(7) 0.847(2) -0.0257(7) 0.037(4) Uani 1 1 d . . .
C25 C 0.7306(8) 0.826(2) -0.0547(7) 0.035(3) Uani 1 1 d . . .
C26 C 0.7905(8) 0.836(2) -0.0125(8) 0.041(4) Uani 1 1 d . . .
C27 C 0.7955(8) 0.864(2) 0.0530(7) 0.039(4) Uani 1 1 d . . .
C28 C 0.7277(8) 0.807(2) -0.1288(7) 0.039(4) Uani 1 1 d . . .


_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
Cd1 O4 2.202(12) . ?
Cd1 N1 2.209(12) . ?
Cd1 O2 2.281(10) 2_545 ?
Cd1 O3 2.316(11) . ?
Cd1 O1 2.363(11) . ?
Cd1 O2 2.401(10) . ?
Cd2 N3 2.200(12) . ?
Cd2 O7 2.249(11) . ?
Cd2 O6 2.258(10) . ?
Cd2 O5 2.313(10) 2_655 ?
Cd2 O8 2.390(11) . ?
Cd2 O5 2.562(10) . ?
N1 C2 1.299(18) . ?
N1 C3 1.389(19) . ?
N2 C2 1.34(2) . ?
N2 C4 1.35(2) . ?
N2 C5 1.46(2) . ?
N3 C16 1.331(19) . ?
N3 C17 1.355(19) . ?
N4 C18 1.35(2) . ?
N4 C16 1.366(19) . ?
N4 C19 1.46(2) . ?
O1 C7 1.155(18) . ?
O2 C7 1.295(17) . ?
O2 Cd1 2.281(10) 2 ?
O3 C28 1.255(19) 3_665 ?
O4 C28 1.220(19) 4_576 ?
O5 C21 1.301(17) . ?
O5 Cd2 2.313(10) 2_645 ?
O6 C21 1.180(18) . ?
O7 C14 1.26(2) . ?
O8 C14 1.241(19) 2_655 ?
F1 C10 1.333(18) . ?
F2 C9 1.347(17) . ?
F3 C13 1.353(16) . ?
F4 C12 1.348(16) . ?
F5 C27 1.340(17) . ?
F6 C26 1.355(17) . ?
F7 C24 1.335(17) . ?
F8 C23 1.356(16) . ?
C1 C2 1.52(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.51(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C6 1.50(4) 3_565 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.532(19) . ?
C8 C13 1.37(2) . ?
C8 C9 1.395(19) . ?
C9 C10 1.37(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.385(19) . ?
C11 C14 1.498(18) . ?
C12 C13 1.372(19) . ?
C14 O8 1.241(19) 2_645 ?
C15 C16 1.49(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.35(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.52(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C20 1.44(5) 3_776 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.491(17) . ?
C22 C23 1.36(2) . ?
C22 C27 1.41(2) . ?
C23 C24 1.372(19) . ?
C24 C25 1.38(2) . ?
C25 C26 1.38(2) . ?
C25 C28 1.516(19) . ?
C26 C27 1.35(2) . ?
C28 O4 1.220(19) 4_675 ?
C28 O3 1.255(19) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N1 95.7(5) . . ?
O4 Cd1 O2 87.1(4) . 2_545 ?
N1 Cd1 O2 108.5(4) . 2_545 ?
O4 Cd1 O3 169.7(5) . . ?
N1 Cd1 O3 91.6(5) . . ?
O2 Cd1 O3 83.7(4) 2_545 . ?
O4 Cd1 O1 88.8(5) . . ?
N1 Cd1 O1 158.2(4) . . ?
O2 Cd1 O1 92.9(4) 2_545 . ?
O3 Cd1 O1 87.0(5) . . ?
O4 Cd1 O2 94.6(4) . . ?
N1 Cd1 O2 104.2(4) . . ?
O2 Cd1 O2 146.9(2) 2_545 . ?
O3 Cd1 O2 90.6(4) . . ?
O1 Cd1 O2 54.1(4) . . ?
N3 Cd2 O7 98.4(5) . . ?
N3 Cd2 O6 156.9(4) . . ?
O7 Cd2 O6 92.5(4) . . ?
N3 Cd2 O5 104.9(4) . 2_655 ?
O7 Cd2 O5 88.3(4) . 2_655 ?
O6 Cd2 O5 95.7(4) . 2_655 ?
N3 Cd2 O8 92.8(5) . . ?
O7 Cd2 O8 164.2(5) . . ?
O6 Cd2 O8 81.2(4) . . ?
O5 Cd2 O8 78.0(4) 2_655 . ?
N3 Cd2 O5 103.8(4) . . ?
O7 Cd2 O5 107.3(4) . . ?
O6 Cd2 O5 53.3(4) . . ?
O5 Cd2 O5 144.8(3) 2_655 . ?
O8 Cd2 O5 80.6(4) . . ?
C2 N1 C3 106.7(13) . . ?
C2 N1 Cd1 129.9(11) . . ?
C3 N1 Cd1 123.1(10) . . ?
C2 N2 C4 107.2(13) . . ?
C2 N2 C5 128.3(15) . . ?
C4 N2 C5 123.7(15) . . ?
C16 N3 C17 106.6(13) . . ?
C16 N3 Cd2 128.6(10) . . ?
C17 N3 Cd2 124.7(11) . . ?
C18 N4 C16 107.7(13) . . ?
C18 N4 C19 124.1(15) . . ?
C16 N4 C19 128.0(15) . . ?
C7 O1 Cd1 93.3(10) . . ?
C7 O2 Cd1 124.5(9) . 2 ?
C7 O2 Cd1 88.1(8) . . ?
Cd1 O2 Cd1 115.4(4) 2 . ?
C28 O3 Cd1 141.7(11) 3_665 . ?
C28 O4 Cd1 131.6(11) 4_576 . ?
C21 O5 Cd2 122.4(9) . 2_645 ?
C21 O5 Cd2 83.2(8) . . ?
Cd2 O5 Cd2 109.9(4) 2_645 . ?
C21 O6 Cd2 100.6(9) . . ?
C14 O7 Cd2 112.3(9) . . ?
C14 O8 Cd2 162.7(12) 2_655 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 111.3(13) . . ?
N1 C2 C1 124.7(14) . . ?
N2 C2 C1 123.5(14) . . ?
C4 C3 N1 107.0(15) . . ?
C4 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
N2 C4 C3 107.7(15) . . ?
N2 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
N2 C5 C6 112.8(15) . . ?
N2 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C6 115.3(19) . 3_565 ?
C5 C6 H6A 108.4 . . ?
C6 C6 H6A 108.4 3_565 . ?
C5 C6 H6B 108.4 . . ?
C6 C6 H6B 108.4 3_565 . ?
H6A C6 H6B 107.5 . . ?
O1 C7 O2 124.3(14) . . ?
O1 C7 C8 119.7(14) . . ?
O2 C7 C8 116.0(13) . . ?
C13 C8 C9 116.2(13) . . ?
C13 C8 C7 121.5(13) . . ?
C9 C8 C7 122.3(14) . . ?
F2 C9 C10 118.4(13) . . ?
F2 C9 C8 119.4(12) . . ?
C10 C9 C8 122.1(15) . . ?
F1 C10 C9 118.4(14) . . ?
F1 C10 C11 120.5(14) . . ?
C9 C10 C11 121.1(14) . . ?
C10 C11 C12 116.6(13) . . ?
C10 C11 C14 119.8(13) . . ?
C12 C11 C14 123.6(13) . . ?
F4 C12 C13 118.5(12) . . ?
F4 C12 C11 119.5(11) . . ?
C13 C12 C11 122.0(13) . . ?
F3 C13 C8 120.0(13) . . ?
F3 C13 C12 118.0(13) . . ?
C8 C13 C12 121.9(13) . . ?
O8 C14 O7 127.9(14) 2_645 . ?
O8 C14 C11 114.3(15) 2_645 . ?
O7 C14 C11 117.8(14) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 N4 109.0(13) . . ?
N3 C16 C15 127.2(14) . . ?
N4 C16 C15 123.2(14) . . ?
C18 C17 N3 109.6(17) . . ?
C18 C17 H17 125.2 . . ?
N3 C17 H17 125.2 . . ?
N4 C18 C17 107.0(16) . . ?
N4 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
N4 C19 C20 112.5(17) . . ?
N4 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C20 C19 117(3) 3_776 . ?
C20 C20 H20A 108.1 3_776 . ?
C19 C20 H20A 108.1 . . ?
C20 C20 H20B 108.1 3_776 . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
O6 C21 O5 122.9(12) . . ?
O6 C21 C22 120.8(13) . . ?
O5 C21 C22 116.1(13) . . ?
C23 C22 C27 115.7(12) . . ?
C23 C22 C21 121.9(12) . . ?
C27 C22 C21 122.2(13) . . ?
F8 C23 C22 119.9(12) . . ?
F8 C23 C24 116.6(13) . . ?
C22 C23 C24 123.4(13) . . ?
F7 C24 C23 120.2(13) . . ?
F7 C24 C25 119.1(13) . . ?
C23 C24 C25 120.7(14) . . ?
C26 C25 C24 115.8(13) . . ?
C26 C25 C28 121.7(13) . . ?
C24 C25 C28 122.3(14) . . ?
C27 C26 F6 116.7(14) . . ?
C27 C26 C25 123.7(14) . . ?
F6 C26 C25 119.6(13) . . ?
F5 C27 C26 121.0(14) . . ?
F5 C27 C22 118.5(13) . . ?
C26 C27 C22 120.5(14) . . ?
O4 C28 O3 127.7(15) 4_675 3_665 ?
O4 C28 C25 118.2(15) 4_675 . ?
O3 C28 C25 113.9(14) 3_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 N1 C2 150.8(14) . . . . ?
O2 Cd1 N1 C2 -120.4(13) 2_545 . . . ?
O3 Cd1 N1 C2 -36.5(14) . . . . ?
O1 Cd1 N1 C2 50(2) . . . . ?
O2 Cd1 N1 C2 54.6(14) . . . . ?
O4 Cd1 N1 C3 -34.8(12) . . . . ?
O2 Cd1 N1 C3 54.1(12) 2_545 . . . ?
O3 Cd1 N1 C3 138.0(12) . . . . ?
O1 Cd1 N1 C3 -135.9(12) . . . . ?
O2 Cd1 N1 C3 -131.0(11) . . . . ?
O7 Cd2 N3 C16 148.7(13) . . . . ?
O6 Cd2 N3 C16 31(2) . . . . ?
O5 Cd2 N3 C16 -120.8(13) 2_655 . . . ?
O8 Cd2 N3 C16 -42.5(14) . . . . ?
O5 Cd2 N3 C16 38.5(14) . . . . ?
O7 Cd2 N3 C17 -32.9(14) . . . . ?
O6 Cd2 N3 C17 -150.1(12) . . . . ?
O5 Cd2 N3 C17 57.6(13) 2_655 . . . ?
O8 Cd2 N3 C17 135.9(13) . . . . ?
O5 Cd2 N3 C17 -143.1(13) . . . . ?
O4 Cd1 O1 C7 -99.1(10) . . . . ?
N1 Cd1 O1 C7 3.4(18) . . . . ?
O2 Cd1 O1 C7 173.9(9) 2_545 . . . ?
O3 Cd1 O1 C7 90.4(10) . . . . ?
O2 Cd1 O1 C7 -2.5(8) . . . . ?
O4 Cd1 O2 C7 87.4(8) . . . . ?
N1 Cd1 O2 C7 -175.5(8) . . . . ?
O2 Cd1 O2 C7 -4.4(8) 2_545 . . . ?
O3 Cd1 O2 C7 -83.7(8) . . . . ?
O1 Cd1 O2 C7 2.2(8) . . . . ?
O4 Cd1 O2 Cd1 -40.3(5) . . . 2 ?
N1 Cd1 O2 Cd1 56.7(5) . . . 2 ?
O2 Cd1 O2 Cd1 -132.1(6) 2_545 . . 2 ?
O3 Cd1 O2 Cd1 148.6(5) . . . 2 ?
O1 Cd1 O2 Cd1 -125.5(6) . . . 2 ?
O4 Cd1 O3 C28 -16(4) . . . 3_665 ?
N1 Cd1 O3 C28 -151(2) . . . 3_665 ?
O2 Cd1 O3 C28 -43.0(19) 2_545 . . 3_665 ?
O1 Cd1 O3 C28 50(2) . . . 3_665 ?
O2 Cd1 O3 C28 104(2) . . . 3_665 ?
N1 Cd1 O4 C28 -107.0(16) . . . 4_576 ?
O2 Cd1 O4 C28 144.7(16) 2_545 . . 4_576 ?
O3 Cd1 O4 C28 118(3) . . . 4_576 ?
O1 Cd1 O4 C28 51.6(16) . . . 4_576 ?
O2 Cd1 O4 C28 -2.2(16) . . . 4_576 ?
N3 Cd2 O5 C21 -177.0(8) . . . . ?
O7 Cd2 O5 C21 79.5(8) . . . . ?
O6 Cd2 O5 C21 -0.4(7) . . . . ?
O5 Cd2 O5 C21 -33.3(8) 2_655 . . . ?
O8 Cd2 O5 C21 -86.4(8) . . . . ?
N3 Cd2 O5 Cd2 60.9(5) . . . 2_645 ?
O7 Cd2 O5 Cd2 -42.6(5) . . . 2_645 ?
O6 Cd2 O5 Cd2 -122.5(6) . . . 2_645 ?
O5 Cd2 O5 Cd2 -155.4(5) 2_655 . . 2_645 ?
O8 Cd2 O5 Cd2 151.5(5) . . . 2_645 ?
N3 Cd2 O6 C21 9.0(16) . . . . ?
O7 Cd2 O6 C21 -109.3(9) . . . . ?
O5 Cd2 O6 C21 162.1(9) 2_655 . . . ?
O8 Cd2 O6 C21 85.3(9) . . . . ?
O5 Cd2 O6 C21 0.5(8) . . . . ?
N3 Cd2 O7 C14 -100.2(11) . . . . ?
O6 Cd2 O7 C14 59.3(11) . . . . ?
O5 Cd2 O7 C14 154.9(11) 2_655 . . . ?
O8 Cd2 O7 C14 125.3(18) . . . . ?
O5 Cd2 O7 C14 7.1(12) . . . . ?
N3 Cd2 O8 C14 -159(4) . . . 2_655 ?
O7 Cd2 O8 C14 -24(5) . . . 2_655 ?
O6 Cd2 O8 C14 43(4) . . . 2_655 ?
O5 Cd2 O8 C14 -55(4) 2_655 . . 2_655 ?
O5 Cd2 O8 C14 97(4) . . . 2_655 ?
C3 N1 C2 N2 0.6(18) . . . . ?
Cd1 N1 C2 N2 175.7(10) . . . . ?
C3 N1 C2 C1 172.8(15) . . . . ?
Cd1 N1 C2 C1 -12(2) . . . . ?
C4 N2 C2 N1 -1.1(19) . . . . ?
C5 N2 C2 N1 -171.2(15) . . . . ?
C4 N2 C2 C1 -173.5(16) . . . . ?
C5 N2 C2 C1 16(3) . . . . ?
C2 N1 C3 C4 0.2(18) . . . . ?
Cd1 N1 C3 C4 -175.4(11) . . . . ?
C2 N2 C4 C3 1.2(19) . . . . ?
C5 N2 C4 C3 171.9(15) . . . . ?
N1 C3 C4 N2 -0.9(19) . . . . ?
C2 N2 C5 C6 93(2) . . . . ?
C4 N2 C5 C6 -75(2) . . . . ?
N2 C5 C6 C6 -58(3) . . . 3_565 ?
Cd1 O1 C7 O2 4.5(16) . . . . ?
Cd1 O1 C7 C8 -173.8(11) . . . . ?
Cd1 O2 C7 O1 115.4(15) 2 . . . ?
Cd1 O2 C7 O1 -4.5(15) . . . . ?
Cd1 O2 C7 C8 -66.1(15) 2 . . . ?
Cd1 O2 C7 C8 174.0(11) . . . . ?
O1 C7 C8 C13 -50(2) . . . . ?
O2 C7 C8 C13 131.3(15) . . . . ?
O1 C7 C8 C9 126.9(16) . . . . ?
O2 C7 C8 C9 -51.6(19) . . . . ?
C13 C8 C9 F2 178.7(13) . . . . ?
C7 C8 C9 F2 1(2) . . . . ?
C13 C8 C9 C10 -2(2) . . . . ?
C7 C8 C9 C10 -179.2(14) . . . . ?
F2 C9 C10 F1 1(2) . . . . ?
C8 C9 C10 F1 -178.8(15) . . . . ?
F2 C9 C10 C11 -179.2(15) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
F1 C10 C11 C12 179.3(15) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
F1 C10 C11 C14 -1(3) . . . . ?
C9 C10 C11 C14 178.7(15) . . . . ?
C10 C11 C12 F4 -178.1(14) . . . . ?
C14 C11 C12 F4 2(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C14 C11 C12 C13 -178.5(15) . . . . ?
C9 C8 C13 F3 178.3(13) . . . . ?
C7 C8 C13 F3 -4(2) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C7 C8 C13 C12 179.4(13) . . . . ?
F4 C12 C13 F3 1(2) . . . . ?
C11 C12 C13 F3 -178.0(13) . . . . ?
F4 C12 C13 C8 177.3(13) . . . . ?
C11 C12 C13 C8 -2(2) . . . . ?
Cd2 O7 C14 O8 15(2) . . . 2_645 ?
Cd2 O7 C14 C11 -168.2(11) . . . . ?
C10 C11 C14 O8 -70(2) . . . 2_645 ?
C12 C11 C14 O8 109.7(18) . . . 2_645 ?
C10 C11 C14 O7 112.4(18) . . . . ?
C12 C11 C14 O7 -68(2) . . . . ?
C17 N3 C16 N4 -0.4(17) . . . . ?
Cd2 N3 C16 N4 178.3(10) . . . . ?
C17 N3 C16 C15 171.6(16) . . . . ?
Cd2 N3 C16 C15 -10(2) . . . . ?
C18 N4 C16 N3 -0.4(18) . . . . ?
C19 N4 C16 N3 -174.7(15) . . . . ?
C18 N4 C16 C15 -172.7(16) . . . . ?
C19 N4 C16 C15 13(3) . . . . ?
C16 N3 C17 C18 1.0(19) . . . . ?
Cd2 N3 C17 C18 -177.7(12) . . . . ?
C16 N4 C18 C17 1(2) . . . . ?
C19 N4 C18 C17 175.6(15) . . . . ?
N3 C17 C18 N4 -1(2) . . . . ?
C18 N4 C19 C20 -76(2) . . . . ?
C16 N4 C19 C20 97(2) . . . . ?
N4 C19 C20 C20 -61(4) . . . 3_776 ?
Cd2 O6 C21 O5 -0.9(15) . . . . ?
Cd2 O6 C21 C22 -175.6(11) . . . . ?
Cd2 O5 C21 O6 110.0(14) 2_645 . . . ?
Cd2 O5 C21 O6 0.8(13) . . . . ?
Cd2 O5 C21 C22 -75.1(14) 2_645 . . . ?
Cd2 O5 C21 C22 175.7(12) . . . . ?
O6 C21 C22 C23 -50(2) . . . . ?
O5 C21 C22 C23 135.1(15) . . . . ?
O6 C21 C22 C27 125.3(16) . . . . ?
O5 C21 C22 C27 -50(2) . . . . ?
C27 C22 C23 F8 178.6(14) . . . . ?
C21 C22 C23 F8 -6(2) . . . . ?
C27 C22 C23 C24 3(2) . . . . ?
C21 C22 C23 C24 179.0(15) . . . . ?
F8 C23 C24 F7 2(2) . . . . ?
C22 C23 C24 F7 177.6(15) . . . . ?
F8 C23 C24 C25 -178.0(14) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
F7 C24 C25 C26 -179.8(15) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
F7 C24 C25 C28 5(2) . . . . ?
C23 C24 C25 C28 -174.4(15) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C28 C25 C26 C27 175.6(16) . . . . ?
C24 C25 C26 F6 -177.9(15) . . . . ?
C28 C25 C26 F6 -3(2) . . . . ?
F6 C26 C27 F5 -2(3) . . . . ?
C25 C26 C27 F5 179.7(16) . . . . ?
F6 C26 C27 C22 178.7(15) . . . . ?
C25 C26 C27 C22 0(3) . . . . ?
C23 C22 C27 F5 178.4(15) . . . . ?
C21 C22 C27 F5 3(2) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C21 C22 C27 C26 -177.7(15) . . . . ?
C26 C25 C28 O4 -116.7(18) . . . 4_675 ?
C24 C25 C28 O4 58(2) . . . 4_675 ?
C26 C25 C28 O3 59(2) . . . 3_665 ?
C24 C25 C28 O3 -126.5(17) . . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.337
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.227
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1408639'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 F4 N4 Ni O4'
_chemical_formula_weight         513.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   10.1020(18)
_cell_length_b                   9.3434(17)
_cell_length_c                   11.929(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.259(3)
_cell_angle_gamma                90.00
_cell_volume                     1125.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1164
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      21.63

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8218
_exptl_absorpt_correction_T_max  0.9129
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5446
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.04
_reflns_number_total             1996
_reflns_number_gt                1811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1996
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.2500 0.38581(6) 0.2500 0.0279(3) Uani 1 2 d S . .
N1 N 0.2120(3) 0.5306(4) 0.1280(3) 0.0398(8) Uani 1 1 d . . .
N2 N 0.1209(4) 0.6917(4) 0.0171(3) 0.0446(9) Uani 1 1 d . . .
O1 O 0.2532(3) 0.2185(3) 0.1329(2) 0.0433(7) Uani 1 1 d . . .
O2 O 0.4420(3) 0.3149(3) 0.1856(2) 0.0424(7) Uani 1 1 d . . .
F1 F 0.5757(3) 0.0333(4) 0.2173(2) 0.0762(10) Uani 1 1 d . . .
F2 F 0.6788(3) -0.1773(3) 0.0985(2) 0.0698(9) Uani 1 1 d . . .
C1 C -0.0069(6) 0.6217(6) 0.1839(5) 0.0723(18) Uani 1 1 d . . .
H1A H -0.0067 0.7115 0.2229 0.108 Uiso 1 1 calc R . .
H1B H -0.0026 0.5448 0.2372 0.108 Uiso 1 1 calc R . .
H1C H -0.0868 0.6134 0.1392 0.108 Uiso 1 1 calc R . .
C2 C 0.1083(4) 0.6145(4) 0.1107(4) 0.0405(10) Uani 1 1 d . . .
C3 C 0.2947(5) 0.5586(6) 0.0391(4) 0.0573(13) Uani 1 1 d . . .
H3 H 0.3759 0.5145 0.0278 0.069 Uiso 1 1 calc R . .
C4 C 0.2399(6) 0.6588(6) -0.0279(4) 0.0626(14) Uani 1 1 d . . .
H4 H 0.2759 0.6979 -0.0922 0.075 Uiso 1 1 calc R . .
C5 C 0.0260(5) 0.7988(5) -0.0272(4) 0.0561(13) Uani 1 1 d . . .
H5A H -0.0631 0.7694 -0.0092 0.067 Uiso 1 1 calc R . .
H5B H 0.0318 0.8025 -0.1082 0.067 Uiso 1 1 calc R . .
C6 C 0.0515(5) 0.9455(5) 0.0201(4) 0.0518(12) Uani 1 1 d . . .
H6A H 0.1386 0.9773 -0.0017 0.062 Uiso 1 1 calc R . .
H6B H 0.0511 0.9406 0.1014 0.062 Uiso 1 1 calc R . .
C7 C 0.3755(4) 0.2237(4) 0.1322(3) 0.0365(9) Uani 1 1 d . . .
C8 C 0.4441(4) 0.1112(4) 0.0632(3) 0.0367(9) Uani 1 1 d . . .
C9 C 0.5366(4) 0.0191(5) 0.1096(3) 0.0420(10) Uani 1 1 d . . .
C10 C 0.5909(4) -0.0896(5) 0.0475(4) 0.0415(10) Uani 1 1 d . . .


_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
Ni1 N1 2.018(3) 2 ?
Ni1 N1 2.018(3) . ?
Ni1 O1 2.097(3) . ?
Ni1 O1 2.097(3) 2 ?
Ni1 O2 2.204(3) 2 ?
Ni1 O2 2.204(3) . ?
Ni1 C7 2.441(4) 2 ?
N1 C2 1.321(5) . ?
N1 C3 1.389(5) . ?
N2 C2 1.338(5) . ?
N2 C4 1.363(7) . ?
N2 C5 1.476(5) . ?
O1 C7 1.237(5) . ?
O2 C7 1.251(5) . ?
F1 C9 1.342(5) . ?
F2 C10 1.344(5) . ?
C1 C2 1.471(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.343(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.502(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C6 1.526(8) 3_575 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.512(5) . ?
C8 C10 1.374(6) 3_655 ?
C8 C9 1.378(6) . ?
C9 C10 1.379(6) . ?
C10 C8 1.374(6) 3_655 ?

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 Ni1 N1 95.8(2) 2 . ?
N1 Ni1 O1 167.11(13) 2 . ?
N1 Ni1 O1 91.40(13) . . ?
N1 Ni1 O1 91.40(13) 2 2 ?
N1 Ni1 O1 167.11(13) . 2 ?
O1 Ni1 O1 83.63(17) . 2 ?
N1 Ni1 O2 96.02(12) 2 2 ?
N1 Ni1 O2 107.35(12) . 2 ?
O1 Ni1 O2 91.98(11) . 2 ?
O1 Ni1 O2 61.13(11) 2 2 ?
N1 Ni1 O2 107.35(12) 2 . ?
N1 Ni1 O2 96.02(12) . . ?
O1 Ni1 O2 61.13(11) . . ?
O1 Ni1 O2 91.98(11) 2 . ?
O2 Ni1 O2 144.99(15) 2 . ?
N1 Ni1 C7 95.37(13) 2 2 ?
N1 Ni1 C7 137.62(14) . 2 ?
O1 Ni1 C7 86.38(12) . 2 ?
O1 Ni1 C7 30.45(12) 2 2 ?
O2 Ni1 C7 30.71(12) 2 2 ?
O2 Ni1 C7 119.11(13) . 2 ?
C2 N1 C3 104.9(4) . . ?
C2 N1 Ni1 130.4(3) . . ?
C3 N1 Ni1 124.7(3) . . ?
C2 N2 C4 108.0(4) . . ?
C2 N2 C5 126.3(4) . . ?
C4 N2 C5 125.7(4) . . ?
C7 O1 Ni1 90.3(2) . . ?
C7 O2 Ni1 85.1(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 111.1(4) . . ?
N1 C2 C1 124.7(4) . . ?
N2 C2 C1 124.2(4) . . ?
C4 C3 N1 109.8(4) . . ?
C4 C3 H3 125.1 . . ?
N1 C3 H3 125.1 . . ?
C3 C4 N2 106.1(4) . . ?
C3 C4 H4 126.9 . . ?
N2 C4 H4 126.9 . . ?
N2 C5 C6 112.3(3) . . ?
N2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C6 112.4(5) . 3_575 ?
C5 C6 H6A 109.1 . . ?
C6 C6 H6A 109.1 3_575 . ?
C5 C6 H6B 109.1 . . ?
C6 C6 H6B 109.1 3_575 . ?
H6A C6 H6B 107.9 . . ?
O1 C7 O2 123.3(4) . . ?
O1 C7 C8 116.5(4) . . ?
O2 C7 C8 120.2(4) . . ?
C10 C8 C9 116.9(4) 3_655 . ?
C10 C8 C7 120.9(4) 3_655 . ?
C9 C8 C7 122.0(4) . . ?
F1 C9 C8 120.4(4) . . ?
F1 C9 C10 118.4(4) . . ?
C8 C9 C10 121.2(4) . . ?
F2 C10 C8 119.9(4) . 3_655 ?
F2 C10 C9 118.2(4) . . ?
C8 C10 C9 121.9(4) 3_655 . ?

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
N1 Ni1 N1 C2 -73.6(4) 2 . . . ?
O1 Ni1 N1 C2 117.1(4) . . . . ?
O1 Ni1 N1 C2 50.1(8) 2 . . . ?
O2 Ni1 N1 C2 24.5(4) 2 . . . ?
O2 Ni1 N1 C2 178.2(4) . . . . ?
C7 Ni1 N1 C2 30.9(5) 2 . . . ?
N1 Ni1 N1 C3 108.4(4) 2 . . . ?
O1 Ni1 N1 C3 -60.9(4) . . . . ?
O1 Ni1 N1 C3 -127.9(6) 2 . . . ?
O2 Ni1 N1 C3 -153.4(4) 2 . . . ?
O2 Ni1 N1 C3 0.2(4) . . . . ?
C7 Ni1 N1 C3 -147.0(4) 2 . . . ?
N1 Ni1 O1 C7 -25.9(7) 2 . . . ?
N1 Ni1 O1 C7 98.2(2) . . . . ?
O1 Ni1 O1 C7 -93.7(2) 2 . . . ?
O2 Ni1 O1 C7 -154.4(2) 2 . . . ?
O2 Ni1 O1 C7 2.1(2) . . . . ?
C7 Ni1 O1 C7 -124.1(2) 2 . . . ?
N1 Ni1 O2 C7 171.6(2) 2 . . . ?
N1 Ni1 O2 C7 -90.4(2) . . . . ?
O1 Ni1 O2 C7 -2.1(2) . . . . ?
O1 Ni1 O2 C7 79.5(2) 2 . . . ?
O2 Ni1 O2 C7 42.0(2) 2 . . . ?
C7 Ni1 O2 C7 65.0(3) 2 . . . ?
C3 N1 C2 N2 0.3(5) . . . . ?
Ni1 N1 C2 N2 -177.9(3) . . . . ?
C3 N1 C2 C1 179.8(5) . . . . ?
Ni1 N1 C2 C1 1.5(7) . . . . ?
C4 N2 C2 N1 -1.2(5) . . . . ?
C5 N2 C2 N1 -178.6(4) . . . . ?
C4 N2 C2 C1 179.3(5) . . . . ?
C5 N2 C2 C1 1.9(7) . . . . ?
C2 N1 C3 C4 0.7(6) . . . . ?
Ni1 N1 C3 C4 179.1(4) . . . . ?
N1 C3 C4 N2 -1.4(6) . . . . ?
C2 N2 C4 C3 1.6(6) . . . . ?
C5 N2 C4 C3 179.0(4) . . . . ?
C2 N2 C5 C6 87.9(6) . . . . ?
C4 N2 C5 C6 -89.0(6) . . . . ?
N2 C5 C6 C6 -176.6(5) . . . 3_575 ?
Ni1 O1 C7 O2 -3.9(4) . . . . ?
Ni1 O1 C7 C8 175.5(3) . . . . ?
Ni1 O2 C7 O1 3.7(4) . . . . ?
Ni1 O2 C7 C8 -175.6(3) . . . . ?
O1 C7 C8 C10 52.8(6) . . . 3_655 ?
O2 C7 C8 C10 -127.9(4) . . . 3_655 ?
O1 C7 C8 C9 -122.3(4) . . . . ?
O2 C7 C8 C9 57.1(6) . . . . ?
C10 C8 C9 F1 -179.9(4) 3_655 . . . ?
C7 C8 C9 F1 -4.7(7) . . . . ?
C10 C8 C9 C10 -0.1(7) 3_655 . . . ?
C7 C8 C9 C10 175.1(4) . . . . ?
F1 C9 C10 F2 1.0(6) . . . . ?
C8 C9 C10 F2 -178.8(4) . . . . ?
F1 C9 C10 C8 179.9(4) . . . 3_655 ?
C8 C9 C10 C8 0.1(8) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1408640'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 Co F8 N4 O12'
_chemical_formula_weight         877.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.437(2)
_cell_length_b                   11.304(4)
_cell_length_c                   11.371(3)
_cell_angle_alpha                116.906(5)
_cell_angle_beta                 113.912(4)
_cell_angle_gamma                92.898(6)
_cell_volume                     947.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    861
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.24

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             449
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4800
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3324
_reflns_number_gt                2812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0988P)²+1.4070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3324
_refine_ls_number_parameters     264
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.0222(3) Uani 1 2 d S . .
N1 N 0.7616(6) 0.3380(5) 0.1556(6) 0.0418(12) Uani 1 1 d . . .
N2 N 0.7027(7) 0.1815(6) -0.0686(6) 0.0522(14) Uani 1 1 d . . .
O1 O 0.3037(5) 0.3236(4) 0.3291(5) 0.0455(11) Uani 1 1 d . . .
O2 O 0.4294(6) 0.1604(5) 0.2711(5) 0.0709(17) Uani 1 1 d . . .
O3 O 0.4880(5) 0.4857(4) 0.6732(5) 0.0430(10) Uani 1 1 d . . .
O4 O 0.6828(6) 0.3910(5) 0.7486(5) 0.0553(13) Uani 1 1 d . . .
O5 O 0.2743(13) 0.8749(8) 0.3164(9) 0.114(3) Uani 1 1 d D . .
H5 H 0.207(14) 0.802(9) 0.281(16) 0.170 Uiso 1 1 d D . .
O1W O 0.3316(4) 0.6172(4) 0.4994(4) 0.0355(9) Uani 1 1 d D . .
H1WA H 0.4070 0.6825 0.5789 0.053 Uiso 1 1 d RD . .
H1WB H 0.3115 0.6253 0.4258 0.053 Uiso 1 1 d RD . .
F1 F 0.2390(5) 0.0682(4) -0.0516(4) 0.0606(11) Uani 1 1 d . . .
F2 F -0.0391(5) -0.1190(4) -0.2821(4) 0.0598(11) Uani 1 1 d . . .
F3 F 0.3082(5) 0.2770(4) 0.7218(4) 0.0631(12) Uani 1 1 d . . .
F4 F 0.7643(5) 0.6673(4) 1.0565(4) 0.0654(12) Uani 1 1 d . . .
C1 C 0.3090(7) 0.2027(6) 0.2546(7) 0.0417(15) Uani 1 1 d . . .
C2 C 0.1467(7) 0.0999(5) 0.1222(7) 0.0378(14) Uani 1 1 d . . .
C3 C 0.1228(8) 0.0375(6) -0.0222(7) 0.0431(15) Uani 1 1 d . . .
C4 C -0.0224(7) -0.0612(5) -0.1427(6) 0.0410(15) Uani 1 1 d . . .
C5 C 0.5741(7) 0.4463(6) 0.7561(6) 0.0347(13) Uani 1 1 d . . .
C6 C 0.5383(7) 0.4715(6) 0.8840(6) 0.0353(13) Uani 1 1 d . . .
C7 C 0.4045(7) 0.3887(6) 0.8599(6) 0.0375(13) Uani 1 1 d . . .
C8 C 0.6323(7) 0.5828(6) 1.0266(6) 0.0376(13) Uani 1 1 d . . .
C9 C 0.9547(9) 0.3718(9) 0.0638(10) 0.070(2) Uani 1 1 d . . .
H9A H 1.0502 0.3744 0.1415 0.106 Uiso 1 1 calc R . .
H9B H 0.9523 0.4647 0.0884 0.106 Uiso 1 1 calc R . .
H9C H 0.9557 0.3236 -0.0302 0.106 Uiso 1 1 calc R . .
C10 C 0.8093(8) 0.2990(7) 0.0511(7) 0.0452(15) Uani 1 1 d . . .
C11 C 0.5809(9) 0.1400(8) -0.0429(9) 0.061(2) Uani 1 1 d . . .
H11 H 0.4922 0.0614 -0.1083 0.074 Uiso 1 1 calc R . .
C12 C 0.6222(8) 0.2406(7) 0.0989(8) 0.0503(16) Uani 1 1 d . . .
H12 H 0.5651 0.2433 0.1499 0.060 Uiso 1 1 calc R . .
C13 C 0.8467(8) 0.4631(6) 0.3077(7) 0.0444(15) Uani 1 1 d . . .
H13A H 0.7677 0.4971 0.3381 0.053 Uiso 1 1 calc R . .
H13B H 0.9035 0.5347 0.3046 0.053 Uiso 1 1 calc R . .
C14 C 0.9656(7) 0.4366(6) 0.4224(6) 0.0397(14) Uani 1 1 d . . .
H14A H 0.9120 0.3587 0.4191 0.048 Uiso 1 1 calc R . .
H14B H 1.0524 0.4134 0.3995 0.048 Uiso 1 1 calc R . .
C15 C 0.2747(18) 0.9515(12) 0.4515(13) 0.123(5) Uani 1 1 d . . .
H15A H 0.2695 1.0427 0.4674 0.147 Uiso 1 1 calc R . .
H15B H 0.3774 0.9636 0.5311 0.147 Uiso 1 1 calc R . .
C16 C 0.150(2) 0.8975(15) 0.467(2) 0.174(8) Uani 1 1 d . . .
H16A H 0.0472 0.8839 0.3887 0.262 Uiso 1 1 calc R . .
H16B H 0.1598 0.9612 0.5632 0.262 Uiso 1 1 calc R . .
H16C H 0.1585 0.8105 0.4600 0.262 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.094(4) 2_666 ?
Co1 O1 2.094(4) . ?
Co1 O3 2.094(4) 2_666 ?
Co1 O3 2.094(4) . ?
Co1 O1W 2.120(4) . ?
Co1 O1W 2.120(4) 2_666 ?
N1 C10 1.338(8) . ?
N1 C12 1.372(8) . ?
N1 C13 1.477(7) . ?
N2 C10 1.322(8) . ?
N2 C11 1.403(10) . ?
O1 C1 1.257(7) . ?
O2 C1 1.232(8) . ?
O3 C5 1.242(7) . ?
O4 C5 1.240(7) . ?
O5 C15 1.379(13) . ?
O5 H5 0.822(10) . ?
O1W H1WA 0.8303 . ?
O1W H1WB 0.8288 . ?
F1 C3 1.341(7) . ?
F2 C4 1.346(7) . ?
F3 C7 1.349(6) . ?
F4 C8 1.350(7) . ?
C1 C2 1.526(7) . ?
C2 C3 1.371(9) . ?
C2 C4 1.373(9) 2 ?
C3 C4 1.393(8) . ?
C4 C2 1.373(9) 2 ?
C5 C6 1.531(7) . ?
C6 C8 1.369(8) . ?
C6 C7 1.384(8) . ?
C7 C8 1.374(8) 2_667 ?
C8 C7 1.374(8) 2_667 ?
C9 C10 1.482(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.354(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.501(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.509(11) 2_766 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.407(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0(2) 2_666 . ?
O1 Co1 O3 93.88(18) 2_666 2_666 ?
O1 Co1 O3 86.12(18) . 2_666 ?
O1 Co1 O3 86.12(18) 2_666 . ?
O1 Co1 O3 93.88(18) . . ?
O3 Co1 O3 180.000(2) 2_666 . ?
O1 Co1 O1W 92.34(15) 2_666 . ?
O1 Co1 O1W 87.66(15) . . ?
O3 Co1 O1W 90.42(15) 2_666 . ?
O3 Co1 O1W 89.58(15) . . ?
O1 Co1 O1W 87.66(15) 2_666 2_666 ?
O1 Co1 O1W 92.34(15) . 2_666 ?
O3 Co1 O1W 89.58(15) 2_666 2_666 ?
O3 Co1 O1W 90.42(15) . 2_666 ?
O1W Co1 O1W 180.000(1) . 2_666 ?
C10 N1 C12 108.5(5) . . ?
C10 N1 C13 125.7(5) . . ?
C12 N1 C13 125.8(6) . . ?
C10 N2 C11 110.6(6) . . ?
C1 O1 Co1 127.2(4) . . ?
C5 O3 Co1 130.9(4) . . ?
C15 O5 H5 99(10) . . ?
Co1 O1W H1WA 86.6 . . ?
Co1 O1W H1WB 103.5 . . ?
H1WA O1W H1WB 112.8 . . ?
O2 C1 O1 127.8(5) . . ?
O2 C1 C2 117.0(5) . . ?
O1 C1 C2 115.0(5) . . ?
C3 C2 C4 117.4(5) . 2 ?
C3 C2 C1 120.7(6) . . ?
C4 C2 C1 121.8(5) 2 . ?
F1 C3 C2 121.1(5) . . ?
F1 C3 C4 118.0(6) . . ?
C2 C3 C4 120.9(6) . . ?
F2 C4 C2 120.0(5) . 2 ?
F2 C4 C3 118.3(6) . . ?
C2 C4 C3 121.7(6) 2 . ?
O4 C5 O3 128.8(5) . . ?
O4 C5 C6 117.2(5) . . ?
O3 C5 C6 114.0(5) . . ?
C8 C6 C7 116.6(5) . . ?
C8 C6 C5 121.3(5) . . ?
C7 C6 C5 122.0(5) . . ?
F3 C7 C8 119.2(5) . 2_667 ?
F3 C7 C6 119.1(5) . . ?
C8 C7 C6 121.6(5) 2_667 . ?
F4 C8 C6 119.1(5) . . ?
F4 C8 C7 119.0(5) . 2_667 ?
C6 C8 C7 121.8(5) . 2_667 ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 107.6(6) . . ?
N2 C10 C9 125.1(6) . . ?
N1 C10 C9 127.3(6) . . ?
C12 C11 N2 104.1(6) . . ?
C12 C11 H11 128.0 . . ?
N2 C11 H11 128.0 . . ?
N1 C12 C11 109.2(7) . . ?
N1 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
N1 C13 C14 112.7(5) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C14 C13 110.1(6) 2_766 . ?
C14 C14 H14A 109.6 2_766 . ?
C13 C14 H14A 109.6 . . ?
C14 C14 H14B 109.6 2_766 . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 C16 116.9(13) . . ?
O5 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
O5 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 O1 C1 82.5(5) 2_666 . . . ?
O3 Co1 O1 C1 -97.5(5) . . . . ?
O1W Co1 O1 C1 173.1(5) . . . . ?
O1W Co1 O1 C1 -6.9(5) 2_666 . . . ?
O1 Co1 O3 C5 -75.6(5) 2_666 . . . ?
O1 Co1 O3 C5 104.4(5) . . . . ?
O1W Co1 O3 C5 -168.0(5) . . . . ?
O1W Co1 O3 C5 12.0(5) 2_666 . . . ?
Co1 O1 C1 O2 4.2(11) . . . . ?
Co1 O1 C1 C2 -171.5(4) . . . . ?
O2 C1 C2 C3 -58.4(8) . . . . ?
O1 C1 C2 C3 117.9(7) . . . . ?
O2 C1 C2 C4 118.4(7) . . . 2 ?
O1 C1 C2 C4 -65.4(8) . . . 2 ?
C4 C2 C3 F1 -179.2(5) 2 . . . ?
C1 C2 C3 F1 -2.2(9) . . . . ?
C4 C2 C3 C4 0.0(10) 2 . . . ?
C1 C2 C3 C4 176.9(5) . . . . ?
F1 C3 C4 F2 -0.8(8) . . . . ?
C2 C3 C4 F2 179.9(5) . . . . ?
F1 C3 C4 C2 179.2(5) . . . 2 ?
C2 C3 C4 C2 0.0(10) . . . 2 ?
Co1 O3 C5 O4 -8.1(10) . . . . ?
Co1 O3 C5 C6 171.7(4) . . . . ?
O4 C5 C6 C8 80.5(7) . . . . ?
O3 C5 C6 C8 -99.3(7) . . . . ?
O4 C5 C6 C7 -103.7(7) . . . . ?
O3 C5 C6 C7 76.5(7) . . . . ?
C8 C6 C7 F3 -179.5(5) . . . . ?
C5 C6 C7 F3 4.5(8) . . . . ?
C8 C6 C7 C8 0.1(10) . . . 2_667 ?
C5 C6 C7 C8 -175.9(5) . . . 2_667 ?
C7 C6 C8 F4 -179.9(5) . . . . ?
C5 C6 C8 F4 -3.9(9) . . . . ?
C7 C6 C8 C7 -0.1(10) . . . 2_667 ?
C5 C6 C8 C7 175.9(5) . . . 2_667 ?
C11 N2 C10 N1 -0.6(7) . . . . ?
C11 N2 C10 C9 179.3(7) . . . . ?
C12 N1 C10 N2 0.7(7) . . . . ?
C13 N1 C10 N2 179.3(5) . . . . ?
C12 N1 C10 C9 -179.2(7) . . . . ?
C13 N1 C10 C9 -0.5(10) . . . . ?
C10 N2 C11 C12 0.2(8) . . . . ?
C10 N1 C12 C11 -0.5(8) . . . . ?
C13 N1 C12 C11 -179.2(6) . . . . ?
N2 C11 C12 N1 0.2(8) . . . . ?
C10 N1 C13 C14 -91.1(7) . . . . ?
C12 N1 C13 C14 87.4(7) . . . . ?
N1 C13 C14 C14 -173.7(6) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1408641'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 Cd F8 N4 O12'
_chemical_formula_weight         931.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.2303(13)
_cell_length_b                   11.4497(15)
_cell_length_c                   11.7396(15)
_cell_angle_alpha                119.054(2)
_cell_angle_beta                 90.297(2)
_cell_angle_gamma                111.767(2)
_cell_volume                     980.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1146
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             470
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_T_max  0.9136
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4897
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3417
_reflns_number_gt                3000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3417
_refine_ls_number_parameters     264
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.886
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.5000 0.0362(2) Uani 1 2 d S . .
N1 N 0.2199(7) 0.4343(6) 0.1877(5) 0.0667(13) Uani 1 1 d . . .
N2 N 0.3814(5) 0.6570(5) 0.3396(5) 0.0547(11) Uani 1 1 d . . .
O1 O -0.0304(5) 0.1808(4) 0.6818(4) 0.0606(10) Uani 1 1 d . . .
O2 O 0.1668(6) 0.2321(5) 0.8335(4) 0.0917(17) Uani 1 1 d . . .
O3 O 0.1982(4) 0.1854(4) 0.4915(4) 0.0634(11) Uani 1 1 d . . .
O4 O 0.0689(5) 0.2452(5) 0.3832(5) 0.0738(13) Uani 1 1 d . . .
F1 F 0.2860(4) 0.5514(4) 0.9307(3) 0.0763(10) Uani 1 1 d . . .
F2 F -0.2374(5) 0.2225(4) 0.8808(4) 0.0750(10) Uani 1 1 d . . .
F3 F 0.3019(4) 0.5514(4) 0.6681(4) 0.0819(11) Uani 1 1 d . . .
F4 F 0.4105(5) 0.2309(3) 0.2771(4) 0.0822(11) Uani 1 1 d . . .
C1 C 0.0578(7) 0.2526(6) 0.7960(5) 0.0578(14) Uani 1 1 d . . .
C2 C 0.0271(7) 0.3805(6) 0.9010(5) 0.0524(13) Uani 1 1 d . . .
C3 C 0.1434(7) 0.5237(6) 0.9634(5) 0.0540(14) Uani 1 1 d . . .
C4 C -0.1181(7) 0.3597(6) 0.9379(5) 0.0536(14) Uani 1 1 d . . .
C5 C 0.1898(6) 0.2596(6) 0.4444(5) 0.0493(13) Uani 1 1 d . . .
C6 C 0.3479(6) 0.3858(5) 0.4714(5) 0.0465(12) Uani 1 1 d . . .
C7 C 0.4525(7) 0.3652(5) 0.3887(5) 0.0527(13) Uani 1 1 d . . .
C8 C 0.3983(6) 0.5243(6) 0.5841(5) 0.0495(12) Uani 1 1 d . . .
C9 C 0.1040(9) 0.5639(8) 0.3753(8) 0.084(2) Uani 1 1 d . . .
H9A H 0.0112 0.4707 0.3300 0.126 Uiso 1 1 calc R . .
H9B H 0.0771 0.6387 0.3786 0.126 Uiso 1 1 calc R . .
H9C H 0.1398 0.5897 0.4648 0.126 Uiso 1 1 calc R . .
C10 C 0.2334(7) 0.5525(7) 0.3023(6) 0.0598(15) Uani 1 1 d . . .
C11 C 0.3635(9) 0.4659(8) 0.1513(7) 0.0725(17) Uani 1 1 d . . .
H11 H 0.3867 0.4019 0.0750 0.087 Uiso 1 1 calc R . .
C12 C 0.4644(8) 0.6038(7) 0.2437(6) 0.0674(16) Uani 1 1 d . . .
H12 H 0.5698 0.6544 0.2438 0.081 Uiso 1 1 calc R . .
C13 C 0.4486(8) 0.8061(6) 0.4617(6) 0.0627(15) Uani 1 1 d . . .
H13A H 0.5560 0.8296 0.5006 0.075 Uiso 1 1 calc R . .
H13B H 0.3838 0.8059 0.5264 0.075 Uiso 1 1 calc R . .
C14 C 0.4555(6) 0.9234(6) 0.4358(5) 0.0518(13) Uani 1 1 d . . .
H14A H 0.3477 0.9080 0.4075 0.062 Uiso 1 1 calc R . .
H14B H 0.5109 0.9181 0.3646 0.062 Uiso 1 1 calc R . .
C15 C 0.693(2) 0.058(3) 0.0980(19) 0.267(11) Uani 1 1 d D . .
H15A H 0.7221 0.1069 0.1938 0.400 Uiso 1 1 calc R . .
H15B H 0.6153 -0.0423 0.0617 0.400 Uiso 1 1 calc R . .
H15C H 0.6492 0.1084 0.0739 0.400 Uiso 1 1 calc R . .
C16 C 0.839(2) 0.057(2) 0.0432(14) 0.231(9) Uani 1 1 d D . .
H16A H 0.8617 -0.0220 0.0368 0.277 Uiso 1 1 calc R . .
H16B H 0.8226 0.0419 -0.0456 0.277 Uiso 1 1 calc R . .
O1W O 0.1780(4) -0.0084(4) 0.6321(4) 0.0511(9) Uani 1 1 d D . .
H1WA H 0.2262 0.0483 0.7126 0.077 Uiso 1 1 d RD . .
H1WB H 0.1224 -0.0950 0.6105 0.077 Uiso 1 1 d RD . .
O5 O 0.9638(11) 0.1892(9) 0.1268(10) 0.170(4) Uani 1 1 d D . .
H5 H 1.011(17) 0.188(19) 0.186(13) 0.255 Uiso 1 1 d D . .


_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
Cd1 O1 2.251(3) 2_556 ?
Cd1 O1 2.251(3) . ?
Cd1 O3 2.278(3) . ?
Cd1 O3 2.278(3) 2_556 ?
Cd1 O1W 2.312(3) 2_556 ?
Cd1 O1W 2.312(3) . ?
N1 C10 1.327(8) . ?
N1 C11 1.367(9) . ?
N2 C10 1.327(7) . ?
N2 C12 1.383(7) . ?
N2 C13 1.477(7) . ?
O1 C1 1.248(6) . ?
O2 C1 1.237(7) . ?
O3 C5 1.239(6) . ?
O4 C5 1.237(6) . ?
F1 C3 1.339(6) . ?
F2 C4 1.347(6) . ?
F3 C8 1.333(6) . ?
F4 C7 1.352(6) . ?
C1 C2 1.517(7) . ?
C2 C3 1.378(8) . ?
C2 C4 1.382(8) . ?
C3 C4 1.383(7) 2_567 ?
C4 C3 1.383(7) 2_567 ?
C5 C6 1.519(7) . ?
C6 C8 1.375(7) . ?
C6 C7 1.373(7) . ?
C7 C8 1.382(7) 2_666 ?
C8 C7 1.382(7) 2_666 ?
C9 C10 1.482(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.332(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.494(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.540(10) 2_676 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.498(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O5 1.351(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O1W H1WA 0.8356 . ?
O1W H1WB 0.8298 . ?
O5 H5 0.822(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.000(1) 2_556 . ?
O1 Cd1 O3 94.07(16) 2_556 . ?
O1 Cd1 O3 85.93(16) . . ?
O1 Cd1 O3 85.93(16) 2_556 2_556 ?
O1 Cd1 O3 94.07(16) . 2_556 ?
O3 Cd1 O3 180.00(19) . 2_556 ?
O1 Cd1 O1W 91.07(13) 2_556 2_556 ?
O1 Cd1 O1W 88.93(13) . 2_556 ?
O3 Cd1 O1W 87.85(13) . 2_556 ?
O3 Cd1 O1W 92.15(13) 2_556 2_556 ?
O1 Cd1 O1W 88.93(13) 2_556 . ?
O1 Cd1 O1W 91.07(13) . . ?
O3 Cd1 O1W 92.15(13) . . ?
O3 Cd1 O1W 87.85(13) 2_556 . ?
O1W Cd1 O1W 180.000(1) 2_556 . ?
C10 N1 C11 108.2(5) . . ?
C10 N2 C12 108.5(5) . . ?
C10 N2 C13 126.7(5) . . ?
C12 N2 C13 124.8(5) . . ?
C1 O1 Cd1 124.4(3) . . ?
C5 O3 Cd1 130.1(3) . . ?
O2 C1 O1 127.9(5) . . ?
O2 C1 C2 116.4(5) . . ?
O1 C1 C2 115.7(5) . . ?
C3 C2 C4 116.8(5) . . ?
C3 C2 C1 121.2(5) . . ?
C4 C2 C1 122.0(5) . . ?
F1 C3 C2 119.7(5) . . ?
F1 C3 C4 118.8(5) . 2_567 ?
C2 C3 C4 121.5(5) . 2_567 ?
F2 C4 C3 118.3(5) . 2_567 ?
F2 C4 C2 120.0(5) . . ?
C3 C4 C2 121.6(5) 2_567 . ?
O4 C5 O3 127.8(5) . . ?
O4 C5 C6 117.6(4) . . ?
O3 C5 C6 114.6(5) . . ?
C8 C6 C7 116.5(5) . . ?
C8 C6 C5 121.8(5) . . ?
C7 C6 C5 121.6(5) . . ?
F4 C7 C6 119.2(5) . . ?
F4 C7 C8 118.0(5) . 2_666 ?
C6 C7 C8 122.8(5) . 2_666 ?
F3 C8 C6 119.3(5) . . ?
F3 C8 C7 119.9(5) . 2_666 ?
C6 C8 C7 120.7(5) . 2_666 ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 108.5(5) . . ?
N2 C10 C9 126.3(6) . . ?
N1 C10 C9 125.2(6) . . ?
C12 C11 N1 108.3(6) . . ?
C12 C11 H11 125.8 . . ?
N1 C11 H11 125.8 . . ?
C11 C12 N2 106.5(6) . . ?
C11 C12 H12 126.8 . . ?
N2 C12 H12 126.8 . . ?
N2 C13 C14 113.1(5) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C14 109.7(6) . 2_676 ?
C13 C14 H14A 109.7 . . ?
C14 C14 H14A 109.7 2_676 . ?
C13 C14 H14B 109.7 . . ?
C14 C14 H14B 109.7 2_676 . ?
H14A C14 H14B 108.2 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 C15 108.0(15) . . ?
O5 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O5 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
Cd1 O1W H1WA 132.3 . . ?
Cd1 O1W H1WB 95.6 . . ?
H1WA O1W H1WB 114.4 . . ?
C16 O5 H5 112(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd1 O1 C1 -79.3(5) . . . . ?
O3 Cd1 O1 C1 100.7(5) 2_556 . . . ?
O1W Cd1 O1 C1 -167.3(5) 2_556 . . . ?
O1W Cd1 O1 C1 12.7(5) . . . . ?
O1 Cd1 O3 C5 97.9(5) 2_556 . . . ?
O1 Cd1 O3 C5 -82.1(5) . . . . ?
O1W Cd1 O3 C5 7.0(5) 2_556 . . . ?
O1W Cd1 O3 C5 -173.0(5) . . . . ?
Cd1 O1 C1 O2 -6.2(10) . . . . ?
Cd1 O1 C1 C2 173.6(4) . . . . ?
O2 C1 C2 C3 61.7(8) . . . . ?
O1 C1 C2 C3 -118.2(6) . . . . ?
O2 C1 C2 C4 -118.8(7) . . . . ?
O1 C1 C2 C4 61.3(8) . . . . ?
C4 C2 C3 F1 -179.1(5) . . . . ?
C1 C2 C3 F1 0.4(8) . . . . ?
C4 C2 C3 C4 2.5(9) . . . 2_567 ?
C1 C2 C3 C4 -177.9(5) . . . 2_567 ?
C3 C2 C4 F2 180.0(5) . . . . ?
C1 C2 C4 F2 0.5(8) . . . . ?
C3 C2 C4 C3 -2.5(9) . . . 2_567 ?
C1 C2 C4 C3 177.9(5) . . . 2_567 ?
Cd1 O3 C5 O4 -4.0(10) . . . . ?
Cd1 O3 C5 C6 173.5(3) . . . . ?
O4 C5 C6 C8 88.4(7) . . . . ?
O3 C5 C6 C8 -89.3(7) . . . . ?
O4 C5 C6 C7 -95.8(7) . . . . ?
O3 C5 C6 C7 86.4(7) . . . . ?
C8 C6 C7 F4 179.2(5) . . . . ?
C5 C6 C7 F4 3.2(8) . . . . ?
C8 C6 C7 C8 0.5(9) . . . 2_666 ?
C5 C6 C7 C8 -175.5(5) . . . 2_666 ?
C7 C6 C8 F3 179.8(5) . . . . ?
C5 C6 C8 F3 -4.2(8) . . . . ?
C7 C6 C8 C7 -0.5(9) . . . 2_666 ?
C5 C6 C8 C7 175.5(5) . . . 2_666 ?
C12 N2 C10 N1 1.0(7) . . . . ?
C13 N2 C10 N1 -179.5(5) . . . . ?
C12 N2 C10 C9 -179.2(6) . . . . ?
C13 N2 C10 C9 0.3(10) . . . . ?
C11 N1 C10 N2 -0.5(7) . . . . ?
C11 N1 C10 C9 179.7(6) . . . . ?
C10 N1 C11 C12 -0.2(7) . . . . ?
N1 C11 C12 N2 0.8(7) . . . . ?
C10 N2 C12 C11 -1.2(7) . . . . ?
C13 N2 C12 C11 179.3(5) . . . . ?
C10 N2 C13 C14 -101.0(7) . . . . ?
C12 N2 C13 C14 78.4(7) . . . . ?
N2 C13 C14 C14 -173.5(5) . . . 2_676 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1408642'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H66 Cd3 F12 N12 O15'
_chemical_formula_weight         1796.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.908(4)
_cell_length_b                   12.428(5)
_cell_length_c                   32.131(13)
_cell_angle_alpha                93.525(7)
_cell_angle_beta                 95.154(7)
_cell_angle_gamma                92.390(7)
_cell_volume                     3532(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3103
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      23.83

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_T_max  0.7812
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18816
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.68
_reflns_number_total             13197
_reflns_number_gt                9189
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13197
_refine_ls_number_parameters     964
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.04183(4) 1.22452(4) 0.413039(14) 0.03228(13) Uani 1 1 d U . .
Cd2 Cd 1.00446(4) 0.80377(4) 0.249547(14) 0.03212(13) Uani 1 1 d . . .
Cd3 Cd 0.05942(5) 0.27445(4) 0.081291(14) 0.03382(14) Uani 1 1 d U . .
N1 N -0.3590(6) 1.4312(5) 0.40342(17) 0.0465(14) Uani 1 1 d . . .
N2 N -0.1765(6) 1.3194(5) 0.41433(17) 0.0437(14) Uani 1 1 d . . .
N3 N -0.2170(5) 0.9947(4) 0.48115(17) 0.0372(13) Uani 1 1 d . . .
N4 N -0.0784(5) 1.0875(4) 0.44083(16) 0.0348(12) Uani 1 1 d . . .
N5 N 1.2606(5) 1.0290(4) 0.17912(16) 0.0334(12) Uani 1 1 d . . .
N6 N 1.1242(5) 0.9399(4) 0.22000(16) 0.0355(12) Uani 1 1 d . . .
N7 N 1.4040(6) 0.5983(5) 0.26503(17) 0.0461(14) Uani 1 1 d . . .
N8 N 1.2226(6) 0.7087(5) 0.24974(18) 0.0478(15) Uani 1 1 d . . .
N9 N -0.3591(6) 0.4503(5) 0.07270(17) 0.0458(14) Uani 1 1 d . . .
N10 N -0.1667(6) 0.3507(5) 0.08893(18) 0.0460(14) Uani 1 1 d . . .
N11 N -0.1761(5) 0.0138(4) 0.13773(18) 0.0378(13) Uani 1 1 d . . .
N12 N -0.0399(5) 0.1231(4) 0.10291(17) 0.0374(13) Uani 1 1 d . . .
O1 O 0.1870(5) 1.2947(4) 0.47850(15) 0.0546(12) Uani 1 1 d U . .
O2 O 0.2104(5) 1.3824(4) 0.42095(16) 0.0494(10) Uani 1 1 d U . .
O3 O -0.0367(7) 1.2100(4) 0.34203(17) 0.0628(15) Uani 1 1 d D . .
H3A H -0.007(10) 1.149(3) 0.338(3) 0.094 Uiso 1 1 d D . .
O4 O 0.2608(5) 1.1581(4) 0.39269(15) 0.0487(12) Uani 1 1 d . . .
O5 O 0.1476(5) 1.0042(4) 0.36750(16) 0.0596(14) Uani 1 1 d . . .
O6 O 0.7864(5) 0.8750(4) 0.26746(14) 0.0469(12) Uani 1 1 d . . .
O7 O 0.9011(5) 1.0286(4) 0.29263(16) 0.0623(15) Uani 1 1 d . . .
O8 O 1.0764(7) 0.8226(4) 0.32136(16) 0.0636(15) Uani 1 1 d D . .
H8 H 1.069(11) 0.880(4) 0.335(2) 0.095 Uiso 1 1 d D . .
O9 O 0.8350(5) 0.6454(4) 0.24696(16) 0.0501(12) Uani 1 1 d . . .
O10 O 0.8613(5) 0.7219(4) 0.18709(15) 0.0531(13) Uani 1 1 d . . .
O11 O 0.2222(5) 0.3216(4) 0.15105(16) 0.0618(14) Uani 1 1 d U . .
O12 O 0.2356(5) 0.4113(4) 0.09546(16) 0.0543(13) Uani 1 1 d . . .
O13 O 0.2434(5) 0.1760(4) 0.05102(15) 0.0524(13) Uani 1 1 d . . .
O14 O 0.2144(7) 0.2008(5) -0.01702(17) 0.086(2) Uani 1 1 d . . .
O15 O 0.0033(6) 0.3127(6) 0.01191(17) 0.0799(19) Uani 1 1 d D . .
H15 H 0.064(6) 0.265(5) 0.009(2) 0.120 Uiso 1 1 d D . .
F1 F 0.7388(5) 1.4056(3) 0.53586(15) 0.0697(14) Uani 1 1 d . . .
F2 F 0.5070(4) 1.2839(3) 0.50088(15) 0.0625(12) Uani 1 1 d . . .
F3 F 0.3815(4) 1.1990(3) 0.31230(13) 0.0535(10) Uani 1 1 d . . .
F4 F 0.6261(4) 1.1509(3) 0.27451(13) 0.0601(11) Uani 1 1 d . . .
F5 F 0.4205(4) 0.8821(3) 0.38487(13) 0.0566(11) Uani 1 1 d . . .
F6 F 0.6656(4) 0.8351(3) 0.34727(12) 0.0522(10) Uani 1 1 d . . .
F7 F 0.3020(4) 0.6203(3) 0.13302(15) 0.0638(12) Uani 1 1 d . . .
F8 F 0.5418(4) 0.7394(3) 0.16550(14) 0.0592(12) Uani 1 1 d . . .
F9 F 0.5370(5) 0.3069(3) 0.17524(14) 0.0592(11) Uani 1 1 d . . .
F10 F 0.7772(4) 0.4272(3) 0.20708(14) 0.0600(12) Uani 1 1 d . . .
F11 F 0.5195(5) 0.1920(3) -0.03418(15) 0.0714(13) Uani 1 1 d . . .
F12 F 0.2696(5) -0.0543(4) 0.04501(16) 0.0769(15) Uani 1 1 d . . .
C1 C -0.1000(9) 1.5169(6) 0.4195(3) 0.069(2) Uani 1 1 d . . .
H1A H -0.1045 1.5588 0.3953 0.104 Uiso 1 1 calc R . .
H1B H -0.0003 1.4913 0.4246 0.104 Uiso 1 1 calc R . .
H1C H -0.1236 1.5611 0.4434 0.104 Uiso 1 1 calc R . .
C2 C -0.2122(7) 1.4223(6) 0.4119(2) 0.0445(17) Uani 1 1 d . . .
C3 C -0.3123(7) 1.2611(6) 0.4063(2) 0.0458(17) Uani 1 1 d . . .
H3 H -0.3237 1.1863 0.4056 0.055 Uiso 1 1 calc R . .
C4 C -0.4247(7) 1.3271(6) 0.3997(2) 0.0451(17) Uani 1 1 d . . .
H4 H -0.5267 1.3076 0.3938 0.054 Uiso 1 1 calc R . .
C5 C -0.4400(8) 1.5288(6) 0.3949(2) 0.0507(18) Uani 1 1 d . . .
H5A H -0.3944 1.5885 0.4132 0.061 Uiso 1 1 calc R . .
H5B H -0.5438 1.5180 0.4013 0.061 Uiso 1 1 calc R . .
C6 C -0.4386(9) 1.5580(6) 0.3498(2) 0.059(2) Uani 1 1 d . . .
H6A H -0.4858 1.6263 0.3466 0.071 Uiso 1 1 calc R . .
H6B H -0.3349 1.5672 0.3432 0.071 Uiso 1 1 calc R . .
C7 C 0.6233(7) 1.4540(5) 0.5185(2) 0.0410(16) Uani 1 1 d . . .
C8 C 0.4995(7) 1.3905(5) 0.4998(2) 0.0393(15) Uani 1 1 d . . .
C9 C 0.3739(7) 1.4349(5) 0.48086(19) 0.0370(15) Uani 1 1 d . . .
C10 C 0.2462(7) 1.3654(5) 0.4583(2) 0.0426(12) Uani 1 1 d U . .
C12 C -0.1183(8) 1.1763(6) 0.5103(2) 0.0514(19) Uani 1 1 d . . .
H12A H -0.0373 1.2254 0.5049 0.077 Uiso 1 1 calc R . .
H12B H -0.0967 1.1484 0.5373 0.077 Uiso 1 1 calc R . .
H12C H -0.2106 1.2136 0.5099 0.077 Uiso 1 1 calc R . .
C13 C -0.1340(6) 1.0877(5) 0.4782(2) 0.0334(14) Uani 1 1 d . . .
C14 C -0.4475(7) 1.0105(8) 0.5189(2) 0.066(2) Uani 1 1 d . . .
H14A H -0.4939 0.9820 0.5423 0.080 Uiso 1 1 calc R . .
H14B H -0.4329 1.0880 0.5245 0.080 Uiso 1 1 calc R . .
C15 C -0.2957(7) 0.9636(6) 0.5169(2) 0.0472(18) Uani 1 1 d . . .
H15B H -0.2332 0.9863 0.5425 0.057 Uiso 1 1 calc R . .
H15C H -0.3082 0.8855 0.5157 0.057 Uiso 1 1 calc R . .
C16 C -0.2131(7) 0.9340(6) 0.4442(2) 0.0477(18) Uani 1 1 d . . .
H16 H -0.2600 0.8662 0.4373 0.057 Uiso 1 1 calc R . .
C17 C -0.1291(7) 0.9905(5) 0.4198(2) 0.0433(16) Uani 1 1 d . . .
H17 H -0.1081 0.9681 0.3928 0.052 Uiso 1 1 calc R . .
C18 C 0.2539(7) 1.0714(6) 0.3715(2) 0.0429(16) Uani 1 1 d . . .
C19 C 0.3947(6) 1.0433(5) 0.3504(2) 0.0373(15) Uani 1 1 d . . .
C20 C 0.4701(7) 0.9508(5) 0.3572(2) 0.0375(15) Uani 1 1 d . . .
C21 C 0.5948(7) 0.9247(5) 0.3377(2) 0.0373(15) Uani 1 1 d . . .
C22 C 0.6531(6) 0.9917(5) 0.30949(19) 0.0374(15) Uani 1 1 d . . .
C23 C 0.5782(7) 1.0842(5) 0.3023(2) 0.0372(15) Uani 1 1 d . . .
C24 C 0.4527(7) 1.1079(5) 0.3225(2) 0.0399(16) Uani 1 1 d . . .
C25 C 0.7927(7) 0.9626(6) 0.2878(2) 0.0426(16) Uani 1 1 d . . .
C27 C 1.1488(7) 0.8507(6) 0.1489(2) 0.0496(18) Uani 1 1 d . . .
H27A H 1.2334 0.8052 0.1496 0.074 Uiso 1 1 calc R . .
H27B H 1.1361 0.8815 0.1222 0.074 Uiso 1 1 calc R . .
H27C H 1.0593 0.8087 0.1531 0.074 Uiso 1 1 calc R . .
C28 C 1.1765(6) 0.9392(5) 0.1829(2) 0.0341(14) Uani 1 1 d . . .
C29 C 1.1792(7) 1.0358(5) 0.2409(2) 0.0427(16) Uani 1 1 d . . .
H29 H 1.1615 1.0592 0.2680 0.051 Uiso 1 1 calc R . .
C30 C 1.2625(7) 1.0894(6) 0.2155(2) 0.0473(18) Uani 1 1 d . . .
H30 H 1.3127 1.1564 0.2219 0.057 Uiso 1 1 calc R . .
C31 C 1.3372(6) 1.0610(5) 0.1431(2) 0.0423(16) Uani 1 1 d . . .
H31A H 1.3600 1.1383 0.1461 0.051 Uiso 1 1 calc R . .
H31B H 1.2693 1.0459 0.1179 0.051 Uiso 1 1 calc R . .
C32 C 1.4819(7) 1.0039(6) 0.1380(2) 0.0488(18) Uani 1 1 d . . .
H32A H 1.4579 0.9274 0.1320 0.059 Uiso 1 1 calc R . .
H32B H 1.5282 1.0309 0.1143 0.059 Uiso 1 1 calc R . .
C33 C 1.5930(8) 1.0188(7) 0.1760(3) 0.068(2) Uani 1 1 d . . .
H33A H 1.5481 0.9866 0.1989 0.082 Uiso 1 1 calc R . .
H33B H 1.6082 1.0956 0.1834 0.082 Uiso 1 1 calc R . .
C34 C 1.1441(9) 0.5122(6) 0.2480(3) 0.071(2) Uani 1 1 d . . .
H34A H 1.1519 0.4700 0.2721 0.107 Uiso 1 1 calc R . .
H34B H 1.1648 0.4684 0.2237 0.107 Uiso 1 1 calc R . .
H34C H 1.0440 0.5378 0.2439 0.107 Uiso 1 1 calc R . .
C35 C 1.2571(8) 0.6075(6) 0.2548(2) 0.0483(18) Uani 1 1 d . . .
C36 C 1.3588(7) 0.7672(6) 0.2577(2) 0.0469(17) Uani 1 1 d . . .
H36 H 1.3711 0.8416 0.2566 0.056 Uiso 1 1 calc R . .
C37 C 1.4712(7) 0.7012(6) 0.2671(2) 0.0470(18) Uani 1 1 d . . .
H37 H 1.5729 0.7207 0.2737 0.056 Uiso 1 1 calc R . .
C38 C 1.4833(8) 0.5022(6) 0.2744(2) 0.055(2) Uani 1 1 d . . .
H38A H 1.5872 0.5122 0.2680 0.066 Uiso 1 1 calc R . .
H38B H 1.4374 0.4418 0.2565 0.066 Uiso 1 1 calc R . .
C39 C 1.4816(9) 0.4751(6) 0.3200(2) 0.059(2) Uani 1 1 d . . .
H39A H 1.3777 0.4666 0.3265 0.071 Uiso 1 1 calc R . .
H39B H 1.5281 0.4067 0.3236 0.071 Uiso 1 1 calc R . .
C40 C 0.7989(7) 0.6574(5) 0.2084(2) 0.0426(17) Uani 1 1 d . . .
C41 C 0.6673(7) 0.5872(5) 0.1878(2) 0.0373(15) Uani 1 1 d . . .
C42 C 0.5431(7) 0.6322(5) 0.1680(2) 0.0402(15) Uani 1 1 d . . .
C43 C 0.4181(7) 0.5702(5) 0.1516(2) 0.0384(15) Uani 1 1 d . . .
C44 C 0.4110(6) 0.4591(5) 0.1531(2) 0.0363(15) Uani 1 1 d . . .
C45 C 0.5344(7) 0.4145(5) 0.1722(2) 0.0391(15) Uani 1 1 d . . .
C46 C 0.6599(7) 0.4762(5) 0.1887(2) 0.0405(16) Uani 1 1 d . . .
C47 C 0.2777(7) 0.3927(5) 0.1313(2) 0.0410(16) Uani 1 1 d . . .
C49 C 0.2670(8) 0.1560(6) 0.0141(2) 0.0475(18) Uani 1 1 d . . .
C50 C 0.3893(7) 0.0760(6) 0.0066(2) 0.0451(17) Uani 1 1 d . . .
C51 C 0.5055(8) 0.0963(6) -0.0172(2) 0.0473(17) Uani 1 1 d . . .
C52 C 0.3877(8) -0.0247(6) 0.0235(2) 0.0515(19) Uani 1 1 d . . .
C53 C -0.1106(8) 0.5444(6) 0.0844(3) 0.066(2) Uani 1 1 d . . .
H53A H -0.1621 0.6049 0.0952 0.099 Uiso 1 1 calc R . .
H53B H -0.0834 0.5573 0.0568 0.099 Uiso 1 1 calc R . .
H53C H -0.0212 0.5347 0.1025 0.099 Uiso 1 1 calc R . .
C54 C -0.2095(8) 0.4476(6) 0.0824(2) 0.0453(17) Uani 1 1 d . . .
C55 C -0.3018(7) 0.2841(6) 0.0833(2) 0.0494(18) Uani 1 1 d . . .
H55 H -0.3079 0.2102 0.0865 0.059 Uiso 1 1 calc R . .
C56 C -0.4185(7) 0.3442(6) 0.0728(2) 0.0519(19) Uani 1 1 d . . .
H56 H -0.5189 0.3204 0.0668 0.062 Uiso 1 1 calc R . .
C57 C -0.4478(8) 0.5393(6) 0.0585(2) 0.0519(19) Uani 1 1 d . . .
H57A H -0.4042 0.6064 0.0723 0.062 Uiso 1 1 calc R . .
H57B H -0.5496 0.5295 0.0665 0.062 Uiso 1 1 calc R . .
C58 C -0.4540(9) 0.5473(6) 0.0128(2) 0.056(2) Uani 1 1 d . . .
H58A H -0.3519 0.5495 0.0045 0.067 Uiso 1 1 calc R . .
H58B H -0.4985 0.6146 0.0058 0.067 Uiso 1 1 calc R . .
C59 C -0.0822(7) 0.1878(6) 0.1766(2) 0.0479(18) Uani 1 1 d . . .
H59A H -0.0047 0.2419 0.1733 0.072 Uiso 1 1 calc R . .
H59B H -0.0557 0.1507 0.2014 0.072 Uiso 1 1 calc R . .
H59C H -0.1762 0.2215 0.1791 0.072 Uiso 1 1 calc R . .
C60 C -0.0974(6) 0.1096(5) 0.1395(2) 0.0353(15) Uani 1 1 d . . .
C61 C -0.1696(7) -0.0363(6) 0.0981(2) 0.0484(18) Uani 1 1 d . . .
H61 H -0.2151 -0.1023 0.0875 0.058 Uiso 1 1 calc R . .
C62 C -0.2538(7) -0.0276(6) 0.1725(2) 0.053(2) Uani 1 1 d . . .
H62A H -0.1913 -0.0102 0.1986 0.063 Uiso 1 1 calc R . .
H62B H -0.2661 -0.1055 0.1686 0.063 Uiso 1 1 calc R . .
C68 C -0.0396(15) 1.2924(9) 0.3169(3) 0.124(5) Uani 1 1 d . . .
H68A H -0.1069 1.2733 0.2923 0.187 Uiso 1 1 calc R . .
H68B H 0.0601 1.3077 0.3090 0.187 Uiso 1 1 calc R . .
H68C H -0.0740 1.3551 0.3315 0.187 Uiso 1 1 calc R . .
C67 C -0.0821(7) 0.0322(6) 0.0782(2) 0.0462(17) Uani 1 1 d . . .
H67 H -0.0545 0.0187 0.0512 0.055 Uiso 1 1 calc R . .
C69 C 1.0816(13) 0.7407(8) 0.3472(3) 0.096(3) Uani 1 1 d . . .
H69A H 1.1014 0.7695 0.3757 0.144 Uiso 1 1 calc R . .
H69B H 1.1605 0.6943 0.3404 0.144 Uiso 1 1 calc R . .
H69C H 0.9867 0.7002 0.3439 0.144 Uiso 1 1 calc R . .
C70 C -0.1289(10) 0.3207(9) -0.0129(3) 0.098(4) Uani 1 1 d D . .
H70A H -0.1290 0.3896 -0.0248 0.146 Uiso 1 1 calc R . .
H70B H -0.2126 0.3139 0.0038 0.146 Uiso 1 1 calc R . .
H70C H -0.1375 0.2643 -0.0349 0.146 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.247(5) . ?
Cd1 O4 2.282(4) . ?
Cd1 N2 2.318(5) . ?
Cd1 O3 2.319(5) . ?
Cd1 O2 2.407(4) . ?
Cd1 O1 2.460(5) . ?
Cd2 N6 2.266(5) . ?
Cd2 O6 2.274(4) . ?
Cd2 N8 2.315(5) . ?
Cd2 O8 2.333(5) . ?
Cd2 O9 2.422(5) . ?
Cd2 O10 2.423(5) . ?
Cd3 N12 2.221(5) . ?
Cd3 O12 2.262(5) . ?
Cd3 N10 2.288(5) . ?
Cd3 O15 2.323(6) . ?
Cd3 O13 2.332(4) . ?
Cd3 O11 2.580(5) . ?
Cd3 H15 2.31(8) . ?
N1 C2 1.322(8) . ?
N1 C4 1.392(9) . ?
N1 C5 1.465(8) . ?
N2 C2 1.335(8) . ?
N2 C3 1.380(8) . ?
N3 C13 1.359(8) . ?
N3 C16 1.372(8) . ?
N3 C15 1.462(8) . ?
N4 C13 1.341(7) . ?
N4 C17 1.383(8) . ?
N5 C28 1.336(8) . ?
N5 C30 1.350(8) . ?
N5 C31 1.463(7) . ?
N6 C28 1.319(7) . ?
N6 C29 1.381(8) . ?
N7 C35 1.332(8) . ?
N7 C37 1.384(9) . ?
N7 C38 1.446(8) . ?
N8 C35 1.324(8) . ?
N8 C36 1.383(8) . ?
N9 C54 1.344(8) . ?
N9 C56 1.401(9) . ?
N9 C57 1.458(8) . ?
N10 C54 1.301(8) . ?
N10 C55 1.424(8) . ?
N11 C60 1.352(8) . ?
N11 C61 1.390(9) . ?
N11 C62 1.474(8) . ?
N12 C60 1.342(8) . ?
N12 C67 1.360(8) . ?
O1 C10 1.251(8) . ?
O2 C10 1.246(8) . ?
O3 C68 1.342(10) . ?
O3 H3A 0.816(10) . ?
O4 C18 1.235(8) . ?
O5 C18 1.228(8) . ?
O6 C25 1.230(8) . ?
O7 C25 1.233(8) . ?
O8 C69 1.351(10) . ?
O8 H8 0.821(10) . ?
O9 C40 1.270(8) . ?
O10 C40 1.233(8) . ?
O11 C47 1.232(8) . ?
O12 C47 1.217(8) . ?
O13 C49 1.234(8) . ?
O14 C49 1.241(8) . ?
O15 C70 1.371(9) . ?
O15 H15 0.825(10) . ?
F1 C7 1.313(7) . ?
F2 C8 1.332(7) . ?
F3 C24 1.363(7) . ?
F4 C23 1.340(7) . ?
F5 C20 1.358(7) . ?
F6 C21 1.341(7) . ?
F7 C43 1.342(7) . ?
F8 C42 1.340(7) . ?
F9 C45 1.348(7) . ?
F10 C46 1.341(7) . ?
F11 C51 1.344(8) . ?
F12 C52 1.360(8) . ?
C1 C2 1.505(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.331(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.516(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C39 1.476(11) 1_365 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.378(9) 2_686 ?
C7 C8 1.397(9) . ?
C8 C9 1.376(9) . ?
C9 C7 1.378(9) 2_686 ?
C9 C10 1.503(9) . ?
C12 C13 1.454(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C14 1.467(15) 2_476 ?
C14 C15 1.500(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.341(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.522(8) . ?
C19 C24 1.361(9) . ?
C19 C20 1.375(9) . ?
C20 C21 1.364(8) . ?
C21 C22 1.389(9) . ?
C22 C23 1.374(9) . ?
C22 C25 1.526(8) . ?
C23 C24 1.377(8) . ?
C27 C28 1.498(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.340(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.514(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.496(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C62 1.514(9) 1_765 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.514(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 C37 1.346(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.525(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C6 1.476(11) 1_745 ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.509(9) . ?
C41 C46 1.380(9) . ?
C41 C42 1.382(9) . ?
C42 C43 1.373(9) . ?
C43 C44 1.383(9) . ?
C44 C45 1.366(9) . ?
C44 C47 1.509(8) . ?
C45 C46 1.375(9) . ?
C49 C50 1.530(9) . ?
C50 C51 1.366(9) . ?
C50 C52 1.395(10) . ?
C51 C52 1.349(9) 2_655 ?
C52 C51 1.349(9) 2_655 ?
C53 C54 1.455(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 C56 1.336(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.473(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C58 1.552(14) 2_465 ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.484(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 C67 1.357(9) . ?
C61 H61 0.9300 . ?
C62 C33 1.514(9) 1_345 ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C67 H67 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 O4 105.94(18) . . ?
N4 Cd1 N2 88.62(18) . . ?
O4 Cd1 N2 161.85(19) . . ?
N4 Cd1 O3 105.9(2) . . ?
O4 Cd1 O3 84.56(19) . . ?
N2 Cd1 O3 81.0(2) . . ?
N4 Cd1 O2 150.44(18) . . ?
O4 Cd1 O2 77.69(17) . . ?
N2 Cd1 O2 95.08(18) . . ?
O3 Cd1 O2 103.62(19) . . ?
N4 Cd1 O1 96.13(18) . . ?
O4 Cd1 O1 87.44(17) . . ?
N2 Cd1 O1 101.99(18) . . ?
O3 Cd1 O1 157.84(19) . . ?
O2 Cd1 O1 54.39(17) . . ?
N6 Cd2 O6 104.06(18) . . ?
N6 Cd2 N8 89.14(19) . . ?
O6 Cd2 N8 163.28(19) . . ?
N6 Cd2 O8 107.2(2) . . ?
O6 Cd2 O8 84.36(19) . . ?
N8 Cd2 O8 81.9(2) . . ?
N6 Cd2 O9 153.12(18) . . ?
O6 Cd2 O9 77.69(16) . . ?
N8 Cd2 O9 95.25(18) . . ?
O8 Cd2 O9 99.70(19) . . ?
N6 Cd2 O10 98.47(17) . . ?
O6 Cd2 O10 87.44(16) . . ?
N8 Cd2 O10 100.92(19) . . ?
O8 Cd2 O10 154.27(19) . . ?
O9 Cd2 O10 54.65(16) . . ?
N12 Cd3 O12 146.02(19) . . ?
N12 Cd3 N10 87.97(19) . . ?
O12 Cd3 N10 105.24(19) . . ?
N12 Cd3 O15 118.3(2) . . ?
O12 Cd3 O15 94.7(2) . . ?
N10 Cd3 O15 82.42(19) . . ?
N12 Cd3 O13 89.79(18) . . ?
O12 Cd3 O13 87.63(18) . . ?
N10 Cd3 O13 159.72(19) . . ?
O15 Cd3 O13 80.93(17) . . ?
N12 Cd3 O11 93.71(18) . . ?
O12 Cd3 O11 52.83(17) . . ?
N10 Cd3 O11 105.63(19) . . ?
O15 Cd3 O11 147.5(2) . . ?
O13 Cd3 O11 94.63(18) . . ?
N12 Cd3 H15 111.2(19) . . ?
O12 Cd3 H15 97(2) . . ?
N10 Cd3 H15 101.5(6) . . ?
O15 Cd3 H15 20.5(4) . . ?
O13 Cd3 H15 60.8(3) . . ?
O11 Cd3 H15 143.6(17) . . ?
C2 N1 C4 107.0(6) . . ?
C2 N1 C5 128.1(6) . . ?
C4 N1 C5 124.6(6) . . ?
C2 N2 C3 104.6(5) . . ?
C2 N2 Cd1 136.2(5) . . ?
C3 N2 Cd1 117.3(4) . . ?
C13 N3 C16 107.3(5) . . ?
C13 N3 C15 126.9(6) . . ?
C16 N3 C15 125.8(6) . . ?
C13 N4 C17 106.0(5) . . ?
C13 N4 Cd1 127.8(4) . . ?
C17 N4 Cd1 125.6(4) . . ?
C28 N5 C30 107.2(5) . . ?
C28 N5 C31 128.5(6) . . ?
C30 N5 C31 124.3(5) . . ?
C28 N6 C29 105.8(5) . . ?
C28 N6 Cd2 128.5(4) . . ?
C29 N6 Cd2 124.9(4) . . ?
C35 N7 C37 107.1(6) . . ?
C35 N7 C38 128.4(7) . . ?
C37 N7 C38 124.4(6) . . ?
C35 N8 C36 104.4(6) . . ?
C35 N8 Cd2 135.5(5) . . ?
C36 N8 Cd2 117.5(5) . . ?
C54 N9 C56 106.9(5) . . ?
C54 N9 C57 129.3(6) . . ?
C56 N9 C57 123.3(6) . . ?
C54 N10 C55 105.0(6) . . ?
C54 N10 Cd3 130.6(5) . . ?
C55 N10 Cd3 119.2(4) . . ?
C60 N11 C61 108.1(5) . . ?
C60 N11 C62 124.5(6) . . ?
C61 N11 C62 127.4(6) . . ?
C60 N12 C67 105.9(5) . . ?
C60 N12 Cd3 127.4(4) . . ?
C67 N12 Cd3 125.5(4) . . ?
C10 O1 Cd1 88.4(4) . . ?
C10 O2 Cd1 90.9(4) . . ?
C68 O3 Cd1 124.9(6) . . ?
C68 O3 H3A 130(7) . . ?
Cd1 O3 H3A 95(7) . . ?
C18 O4 Cd1 118.3(4) . . ?
C25 O6 Cd2 118.9(4) . . ?
C69 O8 Cd2 125.0(5) . . ?
C69 O8 H8 110(7) . . ?
Cd2 O8 H8 121(7) . . ?
C40 O9 Cd2 89.2(4) . . ?
C40 O10 Cd2 90.1(4) . . ?
C47 O11 Cd3 83.3(4) . . ?
C47 O12 Cd3 98.7(4) . . ?
C49 O13 Cd3 131.8(4) . . ?
C70 O15 Cd3 133.7(5) . . ?
C70 O15 H15 126(3) . . ?
Cd3 O15 H15 79(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 111.8(6) . . ?
N1 C2 C1 124.0(7) . . ?
N2 C2 C1 124.2(6) . . ?
C4 C3 N2 110.4(6) . . ?
C4 C3 H3 124.8 . . ?
N2 C3 H3 124.8 . . ?
C3 C4 N1 106.2(6) . . ?
C3 C4 H4 126.9 . . ?
N1 C4 H4 126.9 . . ?
N1 C5 C6 112.8(6) . . ?
N1 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C39 C6 C5 112.5(7) 1_365 . ?
C39 C6 H6A 109.1 1_365 . ?
C5 C6 H6A 109.1 . . ?
C39 C6 H6B 109.1 1_365 . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
F1 C7 C9 119.9(6) . 2_686 ?
F1 C7 C8 118.4(6) . . ?
C9 C7 C8 121.6(6) 2_686 . ?
F2 C8 C9 120.7(6) . . ?
F2 C8 C7 117.2(6) . . ?
C9 C8 C7 122.1(6) . . ?
C8 C9 C7 116.3(6) . 2_686 ?
C8 C9 C10 121.5(6) . . ?
C7 C9 C10 122.2(6) 2_686 . ?
O2 C10 O1 125.9(6) . . ?
O2 C10 C9 117.1(6) . . ?
O1 C10 C9 117.0(6) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 N3 109.9(6) . . ?
N4 C13 C12 125.9(6) . . ?
N3 C13 C12 124.0(6) . . ?
C14 C14 C15 115.5(9) 2_476 . ?
C14 C14 H14A 108.4 2_476 . ?
C15 C14 H14A 108.4 . . ?
C14 C14 H14B 108.4 2_476 . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 C14 114.0(5) . . ?
N3 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
N3 C15 H15C 108.7 . . ?
C14 C15 H15C 108.7 . . ?
H15B C15 H15C 107.6 . . ?
C17 C16 N3 107.4(6) . . ?
C17 C16 H16 126.3 . . ?
N3 C16 H16 126.3 . . ?
C16 C17 N4 109.5(6) . . ?
C16 C17 H17 125.3 . . ?
N4 C17 H17 125.3 . . ?
O5 C18 O4 126.4(6) . . ?
O5 C18 C19 117.4(6) . . ?
O4 C18 C19 116.1(6) . . ?
C24 C19 C20 115.3(5) . . ?
C24 C19 C18 121.7(6) . . ?
C20 C19 C18 123.0(6) . . ?
F5 C20 C21 117.9(6) . . ?
F5 C20 C19 119.2(5) . . ?
C21 C20 C19 123.0(6) . . ?
F6 C21 C20 119.4(6) . . ?
F6 C21 C22 119.5(5) . . ?
C20 C21 C22 121.1(6) . . ?
C23 C22 C21 116.5(6) . . ?
C23 C22 C25 122.5(6) . . ?
C21 C22 C25 121.0(6) . . ?
F4 C23 C22 119.5(5) . . ?
F4 C23 C24 119.6(6) . . ?
C22 C23 C24 120.9(6) . . ?
C19 C24 F3 119.6(5) . . ?
C19 C24 C23 123.3(6) . . ?
F3 C24 C23 117.1(6) . . ?
O6 C25 O7 126.5(6) . . ?
O6 C25 C22 116.7(6) . . ?
O7 C25 C22 116.8(6) . . ?
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 . . ?
N6 C28 N5 110.9(6) . . ?
N6 C28 C27 125.8(6) . . ?
N5 C28 C27 123.3(6) . . ?
C30 C29 N6 108.3(6) . . ?
C30 C29 H29 125.8 . . ?
N6 C29 H29 125.8 . . ?
C29 C30 N5 107.8(6) . . ?
C29 C30 H30 126.1 . . ?
N5 C30 H30 126.1 . . ?
N5 C31 C32 113.4(5) . . ?
N5 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N5 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 113.3(6) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C62 117.0(7) . 1_765 ?
C32 C33 H33A 108.0 . . ?
C62 C33 H33A 108.0 1_765 . ?
C32 C33 H33B 108.0 . . ?
C62 C33 H33B 108.0 1_765 . ?
H33A C33 H33B 107.3 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C35 N7 112.3(6) . . ?
N8 C35 C34 124.1(6) . . ?
N7 C35 C34 123.6(6) . . ?
C37 C36 N8 110.5(6) . . ?
C37 C36 H36 124.8 . . ?
N8 C36 H36 124.8 . . ?
C36 C37 N7 105.7(6) . . ?
C36 C37 H37 127.1 . . ?
N7 C37 H37 127.1 . . ?
N7 C38 C39 113.0(6) . . ?
N7 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
N7 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C6 C39 C38 113.3(7) 1_745 . ?
C6 C39 H39A 108.9 1_745 . ?
C38 C39 H39A 108.9 . . ?
C6 C39 H39B 108.9 1_745 . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O10 C40 O9 125.3(6) . . ?
O10 C40 C41 118.3(7) . . ?
O9 C40 C41 116.4(6) . . ?
C46 C41 C42 116.0(6) . . ?
C46 C41 C40 123.1(6) . . ?
C42 C41 C40 120.9(6) . . ?
F8 C42 C43 118.5(6) . . ?
F8 C42 C41 119.7(6) . . ?
C43 C42 C41 121.7(6) . . ?
F7 C43 C42 118.0(6) . . ?
F7 C43 C44 120.1(6) . . ?
C42 C43 C44 121.9(6) . . ?
C45 C44 C43 116.4(6) . . ?
C45 C44 C47 123.1(6) . . ?
C43 C44 C47 120.3(6) . . ?
F9 C45 C44 120.4(6) . . ?
F9 C45 C46 117.6(6) . . ?
C44 C45 C46 122.0(6) . . ?
F10 C46 C45 118.9(6) . . ?
F10 C46 C41 119.1(6) . . ?
C45 C46 C41 122.0(6) . . ?
O12 C47 O11 125.0(6) . . ?
O12 C47 C44 118.1(6) . . ?
O11 C47 C44 116.9(7) . . ?
O13 C49 O14 127.6(6) . . ?
O13 C49 C50 116.0(6) . . ?
O14 C49 C50 116.0(7) . . ?
C51 C50 C52 115.2(6) . . ?
C51 C50 C49 123.3(7) . . ?
C52 C50 C49 121.5(6) . . ?
F11 C51 C52 117.5(6) . 2_655 ?
F11 C51 C50 120.0(6) . . ?
C52 C51 C50 122.4(7) 2_655 . ?
C51 C52 F12 118.8(7) 2_655 . ?
C51 C52 C50 122.4(7) 2_655 . ?
F12 C52 C50 118.7(6) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C54 N9 112.5(6) . . ?
N10 C54 C53 125.6(6) . . ?
N9 C54 C53 121.9(6) . . ?
C56 C55 N10 109.4(7) . . ?
C56 C55 H55 125.3 . . ?
N10 C55 H55 125.3 . . ?
C55 C56 N9 106.1(6) . . ?
C55 C56 H56 126.9 . . ?
N9 C56 H56 126.9 . . ?
N9 C57 C58 112.7(6) . . ?
N9 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
N9 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 C58 113.8(8) . 2_465 ?
C57 C58 H58A 108.8 . . ?
C58 C58 H58A 108.8 2_465 . ?
C57 C58 H58B 108.8 . . ?
C58 C58 H58B 108.8 2_465 . ?
H58A C58 H58B 107.7 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N12 C60 N11 110.0(6) . . ?
N12 C60 C59 126.1(6) . . ?
N11 C60 C59 123.9(6) . . ?
C67 C61 N11 104.8(6) . . ?
C67 C61 H61 127.6 . . ?
N11 C61 H61 127.6 . . ?
N11 C62 C33 112.8(5) . 1_345 ?
N11 C62 H62A 109.0 . . ?
C33 C62 H62A 109.0 1_345 . ?
N11 C62 H62B 109.0 . . ?
C33 C62 H62B 109.0 1_345 . ?
H62A C62 H62B 107.8 . . ?
O3 C68 H68A 109.5 . . ?
O3 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O3 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C67 N12 111.2(6) . . ?
C61 C67 H67 124.4 . . ?
N12 C67 H67 124.4 . . ?
O8 C69 H69A 109.5 . . ?
O8 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O8 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O15 C70 H70A 109.5 . . ?
O15 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O15 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
N4 Cd1 N2 C2 162.6(7) . . . . ?
O4 Cd1 N2 C2 -53.4(10) . . . . ?
O3 Cd1 N2 C2 -91.0(7) . . . . ?
O2 Cd1 N2 C2 12.0(7) . . . . ?
O1 Cd1 N2 C2 66.6(7) . . . . ?
N4 Cd1 N2 C3 -35.8(5) . . . . ?
O4 Cd1 N2 C3 108.1(7) . . . . ?
O3 Cd1 N2 C3 70.5(5) . . . . ?
O2 Cd1 N2 C3 173.5(5) . . . . ?
O1 Cd1 N2 C3 -131.8(5) . . . . ?
O4 Cd1 N4 C13 128.1(5) . . . . ?
N2 Cd1 N4 C13 -62.9(5) . . . . ?
O3 Cd1 N4 C13 -143.1(5) . . . . ?
O2 Cd1 N4 C13 35.0(7) . . . . ?
O1 Cd1 N4 C13 39.0(5) . . . . ?
O4 Cd1 N4 C17 -62.1(5) . . . . ?
N2 Cd1 N4 C17 106.9(5) . . . . ?
O3 Cd1 N4 C17 26.7(5) . . . . ?
O2 Cd1 N4 C17 -155.2(4) . . . . ?
O1 Cd1 N4 C17 -151.2(5) . . . . ?
O6 Cd2 N6 C28 -125.8(5) . . . . ?
N8 Cd2 N6 C28 64.6(5) . . . . ?
O8 Cd2 N6 C28 145.9(5) . . . . ?
O9 Cd2 N6 C28 -35.3(7) . . . . ?
O10 Cd2 N6 C28 -36.3(5) . . . . ?
O6 Cd2 N6 C29 65.9(5) . . . . ?
N8 Cd2 N6 C29 -103.7(5) . . . . ?
O8 Cd2 N6 C29 -22.4(5) . . . . ?
O9 Cd2 N6 C29 156.4(4) . . . . ?
O10 Cd2 N6 C29 155.4(4) . . . . ?
N6 Cd2 N8 C35 -165.3(7) . . . . ?
O6 Cd2 N8 C35 52.1(11) . . . . ?
O8 Cd2 N8 C35 87.2(7) . . . . ?
O9 Cd2 N8 C35 -11.8(7) . . . . ?
O10 Cd2 N8 C35 -66.8(7) . . . . ?
N6 Cd2 N8 C36 36.4(5) . . . . ?
O6 Cd2 N8 C36 -106.2(7) . . . . ?
O8 Cd2 N8 C36 -71.1(5) . . . . ?
O9 Cd2 N8 C36 -170.2(5) . . . . ?
O10 Cd2 N8 C36 134.9(5) . . . . ?
N12 Cd3 N10 C54 179.6(6) . . . . ?
O12 Cd3 N10 C54 31.4(7) . . . . ?
O15 Cd3 N10 C54 -61.5(6) . . . . ?
O13 Cd3 N10 C54 -96.5(8) . . . . ?
O11 Cd3 N10 C54 86.3(6) . . . . ?
N12 Cd3 N10 C55 -29.9(5) . . . . ?
O12 Cd3 N10 C55 -178.1(5) . . . . ?
O15 Cd3 N10 C55 89.0(5) . . . . ?
O13 Cd3 N10 C55 54.0(8) . . . . ?
O11 Cd3 N10 C55 -123.1(5) . . . . ?
O12 Cd3 N12 C60 55.8(6) . . . . ?
N10 Cd3 N12 C60 -58.9(5) . . . . ?
O15 Cd3 N12 C60 -139.2(5) . . . . ?
O13 Cd3 N12 C60 141.2(5) . . . . ?
O11 Cd3 N12 C60 46.6(5) . . . . ?
O12 Cd3 N12 C67 -138.6(5) . . . . ?
N10 Cd3 N12 C67 106.7(5) . . . . ?
O15 Cd3 N12 C67 26.4(5) . . . . ?
O13 Cd3 N12 C67 -53.2(5) . . . . ?
O11 Cd3 N12 C67 -147.8(5) . . . . ?
N4 Cd1 O1 C10 178.9(4) . . . . ?
O4 Cd1 O1 C10 73.2(4) . . . . ?
N2 Cd1 O1 C10 -91.2(4) . . . . ?
O3 Cd1 O1 C10 4.4(7) . . . . ?
O2 Cd1 O1 C10 -3.5(4) . . . . ?
N4 Cd1 O2 C10 8.5(6) . . . . ?
O4 Cd1 O2 C10 -92.2(4) . . . . ?
N2 Cd1 O2 C10 104.6(4) . . . . ?
O3 Cd1 O2 C10 -173.4(4) . . . . ?
O1 Cd1 O2 C10 3.5(4) . . . . ?
N4 Cd1 O3 C68 153.9(9) . . . . ?
O4 Cd1 O3 C68 -101.0(9) . . . . ?
N2 Cd1 O3 C68 68.0(9) . . . . ?
O2 Cd1 O3 C68 -25.1(9) . . . . ?
O1 Cd1 O3 C68 -31.7(11) . . . . ?
N4 Cd1 O4 C18 49.3(5) . . . . ?
N2 Cd1 O4 C18 -93.0(8) . . . . ?
O3 Cd1 O4 C18 -55.7(5) . . . . ?
O2 Cd1 O4 C18 -161.0(5) . . . . ?
O1 Cd1 O4 C18 145.0(5) . . . . ?
N6 Cd2 O6 C25 -50.8(5) . . . . ?
N8 Cd2 O6 C25 90.4(8) . . . . ?
O8 Cd2 O6 C25 55.5(5) . . . . ?
O9 Cd2 O6 C25 156.7(5) . . . . ?
O10 Cd2 O6 C25 -148.9(5) . . . . ?
N6 Cd2 O8 C69 -152.2(8) . . . . ?
O6 Cd2 O8 C69 104.8(8) . . . . ?
N8 Cd2 O8 C69 -65.7(8) . . . . ?
O9 Cd2 O8 C69 28.3(8) . . . . ?
O10 Cd2 O8 C69 32.7(10) . . . . ?
N6 Cd2 O9 C40 -5.6(6) . . . . ?
O6 Cd2 O9 C40 91.2(4) . . . . ?
N8 Cd2 O9 C40 -104.1(4) . . . . ?
O8 Cd2 O9 C40 173.2(4) . . . . ?
O10 Cd2 O9 C40 -4.5(3) . . . . ?
N6 Cd2 O10 C40 -175.9(4) . . . . ?
O6 Cd2 O10 C40 -72.1(4) . . . . ?
N8 Cd2 O10 C40 93.3(4) . . . . ?
O8 Cd2 O10 C40 -0.7(7) . . . . ?
O9 Cd2 O10 C40 4.6(4) . . . . ?
N12 Cd3 O11 C47 171.5(4) . . . . ?
O12 Cd3 O11 C47 -2.1(4) . . . . ?
N10 Cd3 O11 C47 -99.6(4) . . . . ?
O15 Cd3 O11 C47 1.0(6) . . . . ?
O13 Cd3 O11 C47 81.4(4) . . . . ?
N12 Cd3 O12 C47 -9.4(6) . . . . ?
N10 Cd3 O12 C47 100.4(4) . . . . ?
O15 Cd3 O12 C47 -176.2(4) . . . . ?
O13 Cd3 O12 C47 -95.5(4) . . . . ?
O11 Cd3 O12 C47 2.1(4) . . . . ?
N12 Cd3 O13 C49 112.3(7) . . . . ?
O12 Cd3 O13 C49 -101.6(7) . . . . ?
N10 Cd3 O13 C49 28.7(10) . . . . ?
O15 Cd3 O13 C49 -6.5(7) . . . . ?
O11 Cd3 O13 C49 -154.0(7) . . . . ?
N12 Cd3 O15 C70 54.6(9) . . . . ?
O12 Cd3 O15 C70 -133.8(9) . . . . ?
N10 Cd3 O15 C70 -29.0(9) . . . . ?
O13 Cd3 O15 C70 139.4(9) . . . . ?
O11 Cd3 O15 C70 -136.3(8) . . . . ?
C4 N1 C2 N2 -0.4(8) . . . . ?
C5 N1 C2 N2 -174.4(6) . . . . ?
C4 N1 C2 C1 -178.3(7) . . . . ?
C5 N1 C2 C1 7.7(11) . . . . ?
C3 N2 C2 N1 0.5(8) . . . . ?
Cd1 N2 C2 N1 163.6(5) . . . . ?
C3 N2 C2 C1 178.4(7) . . . . ?
Cd1 N2 C2 C1 -18.5(11) . . . . ?
C2 N2 C3 C4 -0.5(8) . . . . ?
Cd1 N2 C3 C4 -167.4(5) . . . . ?
N2 C3 C4 N1 0.3(8) . . . . ?
C2 N1 C4 C3 0.1(8) . . . . ?
C5 N1 C4 C3 174.4(6) . . . . ?
C2 N1 C5 C6 82.3(9) . . . . ?
C4 N1 C5 C6 -90.7(8) . . . . ?
N1 C5 C6 C39 63.8(9) . . . 1_365 ?
F1 C7 C8 F2 -0.1(10) . . . . ?
C9 C7 C8 F2 -179.7(6) 2_686 . . . ?
F1 C7 C8 C9 -180.0(6) . . . . ?
C9 C7 C8 C9 0.4(12) 2_686 . . . ?
F2 C8 C9 C7 179.7(6) . . . 2_686 ?
C7 C8 C9 C7 -0.4(11) . . . 2_686 ?
F2 C8 C9 C10 -4.3(10) . . . . ?
C7 C8 C9 C10 175.7(6) . . . . ?
Cd1 O2 C10 O1 -7.0(7) . . . . ?
Cd1 O2 C10 C9 171.9(5) . . . . ?
Cd1 O1 C10 O2 6.8(7) . . . . ?
Cd1 O1 C10 C9 -172.1(5) . . . . ?
C8 C9 C10 O2 -123.7(7) . . . . ?
C7 C9 C10 O2 52.1(9) 2_686 . . . ?
C8 C9 C10 O1 55.3(9) . . . . ?
C7 C9 C10 O1 -128.9(7) 2_686 . . . ?
C17 N4 C13 N3 0.0(6) . . . . ?
Cd1 N4 C13 N3 171.4(4) . . . . ?
C17 N4 C13 C12 -176.0(6) . . . . ?
Cd1 N4 C13 C12 -4.6(8) . . . . ?
C16 N3 C13 N4 0.0(6) . . . . ?
C15 N3 C13 N4 179.7(5) . . . . ?
C16 N3 C13 C12 176.1(6) . . . . ?
C15 N3 C13 C12 -4.3(9) . . . . ?
C13 N3 C15 C14 82.4(8) . . . . ?
C16 N3 C15 C14 -98.1(8) . . . . ?
C14 C14 C15 N3 54.5(12) 2_476 . . . ?
C13 N3 C16 C17 -0.1(7) . . . . ?
C15 N3 C16 C17 -179.7(5) . . . . ?
N3 C16 C17 N4 0.1(7) . . . . ?
C13 N4 C17 C16 -0.1(7) . . . . ?
Cd1 N4 C17 C16 -171.7(4) . . . . ?
Cd1 O4 C18 O5 -17.1(10) . . . . ?
Cd1 O4 C18 C19 166.4(4) . . . . ?
O5 C18 C19 C24 123.6(8) . . . . ?
O4 C18 C19 C24 -59.5(9) . . . . ?
O5 C18 C19 C20 -54.8(9) . . . . ?
O4 C18 C19 C20 122.0(7) . . . . ?
C24 C19 C20 F5 179.5(6) . . . . ?
C18 C19 C20 F5 -2.0(10) . . . . ?
C24 C19 C20 C21 0.2(10) . . . . ?
C18 C19 C20 C21 178.8(6) . . . . ?
F5 C20 C21 F6 -1.9(9) . . . . ?
C19 C20 C21 F6 177.4(6) . . . . ?
F5 C20 C21 C22 -179.2(6) . . . . ?
C19 C20 C21 C22 0.1(10) . . . . ?
F6 C21 C22 C23 -177.7(6) . . . . ?
C20 C21 C22 C23 -0.4(10) . . . . ?
F6 C21 C22 C25 2.6(9) . . . . ?
C20 C21 C22 C25 179.9(6) . . . . ?
C21 C22 C23 F4 -178.2(6) . . . . ?
C25 C22 C23 F4 1.5(10) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C25 C22 C23 C24 -179.9(6) . . . . ?
C20 C19 C24 F3 177.0(6) . . . . ?
C18 C19 C24 F3 -1.5(10) . . . . ?
C20 C19 C24 C23 -0.3(10) . . . . ?
C18 C19 C24 C23 -178.8(6) . . . . ?
F4 C23 C24 C19 178.5(6) . . . . ?
C22 C23 C24 C19 0.0(11) . . . . ?
F4 C23 C24 F3 1.1(9) . . . . ?
C22 C23 C24 F3 -177.4(6) . . . . ?
Cd2 O6 C25 O7 16.2(10) . . . . ?
Cd2 O6 C25 C22 -163.1(4) . . . . ?
C23 C22 C25 O6 -122.8(7) . . . . ?
C21 C22 C25 O6 56.9(9) . . . . ?
C23 C22 C25 O7 57.9(9) . . . . ?
C21 C22 C25 O7 -122.4(7) . . . . ?
C29 N6 C28 N5 -0.3(6) . . . . ?
Cd2 N6 C28 N5 -170.3(3) . . . . ?
C29 N6 C28 C27 179.3(6) . . . . ?
Cd2 N6 C28 C27 9.2(8) . . . . ?
C30 N5 C28 N6 0.3(6) . . . . ?
C31 N5 C28 N6 -179.0(5) . . . . ?
C30 N5 C28 C27 -179.3(6) . . . . ?
C31 N5 C28 C27 1.5(9) . . . . ?
C28 N6 C29 C30 0.2(7) . . . . ?
Cd2 N6 C29 C30 170.6(4) . . . . ?
N6 C29 C30 N5 0.0(7) . . . . ?
C28 N5 C30 C29 -0.2(7) . . . . ?
C31 N5 C30 C29 179.1(5) . . . . ?
C28 N5 C31 C32 -77.4(8) . . . . ?
C30 N5 C31 C32 103.4(7) . . . . ?
N5 C31 C32 C33 -56.6(8) . . . . ?
C31 C32 C33 C62 -175.0(6) . . . 1_765 ?
C36 N8 C35 N7 -0.3(8) . . . . ?
Cd2 N8 C35 N7 -160.5(5) . . . . ?
C36 N8 C35 C34 -177.8(7) . . . . ?
Cd2 N8 C35 C34 22.0(12) . . . . ?
C37 N7 C35 N8 0.4(8) . . . . ?
C38 N7 C35 N8 177.8(6) . . . . ?
C37 N7 C35 C34 177.9(7) . . . . ?
C38 N7 C35 C34 -4.7(12) . . . . ?
C35 N8 C36 C37 0.1(8) . . . . ?
Cd2 N8 C36 C37 164.6(5) . . . . ?
N8 C36 C37 N7 0.1(8) . . . . ?
C35 N7 C37 C36 -0.3(8) . . . . ?
C38 N7 C37 C36 -177.8(6) . . . . ?
C35 N7 C38 C39 -84.9(9) . . . . ?
C37 N7 C38 C39 92.1(8) . . . . ?
N7 C38 C39 C6 -63.9(9) . . . 1_745 ?
Cd2 O10 C40 O9 -8.8(7) . . . . ?
Cd2 O10 C40 C41 170.5(5) . . . . ?
Cd2 O9 C40 O10 8.8(7) . . . . ?
Cd2 O9 C40 C41 -170.5(5) . . . . ?
O10 C40 C41 C46 126.8(7) . . . . ?
O9 C40 C41 C46 -53.9(9) . . . . ?
O10 C40 C41 C42 -55.7(9) . . . . ?
O9 C40 C41 C42 123.7(7) . . . . ?
C46 C41 C42 F8 -179.5(6) . . . . ?
C40 C41 C42 F8 2.8(10) . . . . ?
C46 C41 C42 C43 2.3(10) . . . . ?
C40 C41 C42 C43 -175.4(6) . . . . ?
F8 C42 C43 F7 1.5(10) . . . . ?
C41 C42 C43 F7 179.7(6) . . . . ?
F8 C42 C43 C44 -179.9(6) . . . . ?
C41 C42 C43 C44 -1.7(11) . . . . ?
F7 C43 C44 C45 179.5(6) . . . . ?
C42 C43 C44 C45 0.9(10) . . . . ?
F7 C43 C44 C47 4.1(10) . . . . ?
C42 C43 C44 C47 -174.4(6) . . . . ?
C43 C44 C45 F9 179.7(6) . . . . ?
C47 C44 C45 F9 -5.1(10) . . . . ?
C43 C44 C45 C46 -0.9(10) . . . . ?
C47 C44 C45 C46 174.3(6) . . . . ?
F9 C45 C46 F10 -0.5(9) . . . . ?
C44 C45 C46 F10 -180.0(6) . . . . ?
F9 C45 C46 C41 -178.9(6) . . . . ?
C44 C45 C46 C41 1.7(11) . . . . ?
C42 C41 C46 F10 179.4(6) . . . . ?
C40 C41 C46 F10 -2.9(10) . . . . ?
C42 C41 C46 C45 -2.3(10) . . . . ?
C40 C41 C46 C45 175.4(6) . . . . ?
Cd3 O12 C47 O11 -4.3(8) . . . . ?
Cd3 O12 C47 C44 173.7(5) . . . . ?
Cd3 O11 C47 O12 3.8(7) . . . . ?
Cd3 O11 C47 C44 -174.3(5) . . . . ?
C45 C44 C47 O12 -127.9(7) . . . . ?
C43 C44 C47 O12 47.1(9) . . . . ?
C45 C44 C47 O11 50.3(9) . . . . ?
C43 C44 C47 O11 -134.7(7) . . . . ?
Cd3 O13 C49 O14 15.1(13) . . . . ?
Cd3 O13 C49 C50 -172.8(4) . . . . ?
O13 C49 C50 C51 -128.9(8) . . . . ?
O14 C49 C50 C51 44.1(11) . . . . ?
O13 C49 C50 C52 52.0(10) . . . . ?
O14 C49 C50 C52 -134.9(8) . . . . ?
C52 C50 C51 F11 -178.5(7) . . . . ?
C49 C50 C51 F11 2.4(11) . . . . ?
C52 C50 C51 C52 -0.9(13) . . . 2_655 ?
C49 C50 C51 C52 180.0(7) . . . 2_655 ?
C51 C50 C52 C51 0.9(13) . . . 2_655 ?
C49 C50 C52 C51 -180.0(7) . . . 2_655 ?
C51 C50 C52 F12 -175.2(6) . . . . ?
C49 C50 C52 F12 4.0(11) . . . . ?
C55 N10 C54 N9 -0.7(8) . . . . ?
Cd3 N10 C54 N9 152.9(5) . . . . ?
C55 N10 C54 C53 -179.6(7) . . . . ?
Cd3 N10 C54 C53 -26.0(11) . . . . ?
C56 N9 C54 N10 -0.2(8) . . . . ?
C57 N9 C54 N10 -171.8(6) . . . . ?
C56 N9 C54 C53 178.8(7) . . . . ?
C57 N9 C54 C53 7.2(11) . . . . ?
C54 N10 C55 C56 1.4(8) . . . . ?
Cd3 N10 C55 C56 -155.9(5) . . . . ?
N10 C55 C56 N9 -1.5(8) . . . . ?
C54 N9 C56 C55 1.1(8) . . . . ?
C57 N9 C56 C55 173.3(6) . . . . ?
C54 N9 C57 C58 85.4(9) . . . . ?
C56 N9 C57 C58 -84.9(8) . . . . ?
N9 C57 C58 C58 68.6(10) . . . 2_465 ?
C67 N12 C60 N11 -1.2(6) . . . . ?
Cd3 N12 C60 N11 166.6(4) . . . . ?
C67 N12 C60 C59 -179.7(6) . . . . ?
Cd3 N12 C60 C59 -11.8(8) . . . . ?
C61 N11 C60 N12 -0.3(7) . . . . ?
C62 N11 C60 N12 179.6(5) . . . . ?
C61 N11 C60 C59 178.2(6) . . . . ?
C62 N11 C60 C59 -1.9(9) . . . . ?
C60 N11 C61 C67 1.6(7) . . . . ?
C62 N11 C61 C67 -178.3(5) . . . . ?
C60 N11 C62 C33 81.7(8) . . . 1_345 ?
C61 N11 C62 C33 -98.5(8) . . . 1_345 ?
N11 C61 C67 N12 -2.4(7) . . . . ?
C60 N12 C67 C61 2.3(7) . . . . ?
Cd3 N12 C67 C61 -165.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.180
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1408643'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H22 Cd F4 N4 O5'
_chemical_formula_weight         598.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.045(2)
_cell_length_b                   16.273(3)
_cell_length_c                   14.238(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.342(3)
_cell_angle_gamma                90.00
_cell_volume                     2383.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1151
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      19.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11510
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4212
_reflns_number_gt                2621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0937P)²+0.8505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4212
_refine_ls_number_parameters     322
_refine_ls_number_restraints     647
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.85041(6) 0.10914(4) 0.58890(5) 0.0303(2) Uani 1 1 d . . .
N1 N 0.0379(7) 0.1064(5) -0.2742(5) 0.0436(19) Uani 1 1 d . . .
N2 N 0.1726(10) 0.1033(7) -0.1187(7) 0.081(3) Uani 1 1 d . . .
N3 N 0.6745(8) 0.1165(5) 0.4464(6) 0.046(2) Uani 1 1 d . . .
N4 N 0.5328(7) 0.1210(5) 0.2869(6) 0.0405(19) Uani 1 1 d U . .
O1 O 0.9948(7) 0.1098(4) 0.4845(5) 0.0497(17) Uani 1 1 d . . .
O2 O 0.9250(6) 0.2291(4) 0.5186(5) 0.0452(17) Uani 1 1 d . . .
O3 O 0.7103(9) 0.0877(5) 0.6945(6) 0.074(3) Uani 1 1 d . . .
O4 O 0.7675(7) 0.2122(5) 0.6683(5) 0.0542(19) Uani 1 1 d . . .
O5 O 0.8402(7) -0.0328(4) 0.5843(6) 0.0509(18) Uani 1 1 d D . .
H1W H 0.894(8) -0.055(7) 0.565(8) 0.076 Uiso 1 1 d D . .
F1 F 0.8850(6) 0.1656(5) 0.2623(4) 0.081(2) Uani 1 1 d . . .
F2 F 0.9941(7) 0.2325(5) 0.1408(4) 0.086(2) Uani 1 1 d . . .
F3 F 1.3038(7) 0.3640(4) 0.4194(4) 0.078(2) Uani 1 1 d . . .
F4 F 1.1946(6) 0.2963(4) 0.5405(4) 0.072(2) Uani 1 1 d . . .
C1 C -0.0102(11) 0.0057(7) -0.1617(8) 0.062(3) Uani 1 1 d U . .
H1A H -0.0897 -0.0026 -0.2182 0.093 Uiso 1 1 calc R . .
H1B H -0.0299 0.0210 -0.1037 0.093 Uiso 1 1 calc R . .
H1C H 0.0395 -0.0442 -0.1478 0.093 Uiso 1 1 calc R . .
C2 C 0.0658(11) 0.0719(7) -0.1854(8) 0.056(2) Uani 1 1 d U . .
C3 C 0.1364(11) 0.1650(7) -0.2638(8) 0.059(2) Uani 1 1 d U . .
H3 H 0.1428 0.1988 -0.3145 0.071 Uiso 1 1 calc R . .
C4 C 0.2183(12) 0.1630(7) -0.1686(8) 0.065(2) Uani 1 1 d U . .
H4 H 0.2922 0.1952 -0.1403 0.078 Uiso 1 1 calc R . .
C5 C 0.2235(11) 0.0960(7) -0.0058(9) 0.0695(19) Uani 1 1 d DU . .
H5A H 0.1563 0.0749 0.0165 0.083 Uiso 1 1 calc R . .
H5B H 0.2506 0.1494 0.0249 0.083 Uiso 1 1 calc R . .
C6 C 0.3378(11) 0.0378(7) 0.0240(7) 0.0695(19) Uani 1 1 d DU . .
H6A H 0.3986 0.0542 -0.0074 0.083 Uiso 1 1 calc R . .
H6B H 0.3086 -0.0177 0.0026 0.083 Uiso 1 1 calc R . .
C7 C 0.4033(11) 0.0418(6) 0.1398(7) 0.0672(17) Uani 1 1 d DU . .
H7A H 0.3360 0.0414 0.1685 0.081 Uiso 1 1 calc R . .
H7B H 0.4551 -0.0075 0.1629 0.081 Uiso 1 1 calc R . .
C8 C 0.4891(11) 0.1153(6) 0.1801(8) 0.0591(16) Uani 1 1 d DU . .
H8A H 0.5638 0.1119 0.1598 0.071 Uiso 1 1 calc R . .
H8B H 0.4413 0.1648 0.1506 0.071 Uiso 1 1 calc R . .
C9 C 0.4996(11) 0.1795(7) 0.3386(8) 0.0587(17) Uani 1 1 d U . .
H9 H 0.4328 0.2174 0.3114 0.070 Uiso 1 1 calc R . .
C10 C 0.5769(10) 0.1752(7) 0.4354(8) 0.0546(16) Uani 1 1 d U . .
H10 H 0.5678 0.2062 0.4873 0.066 Uiso 1 1 calc R . .
C11 C 0.6476(11) 0.0879(7) 0.3522(8) 0.0543(16) Uani 1 1 d U . .
C12 C 0.7227(11) 0.0218(7) 0.3271(8) 0.063(2) Uani 1 1 d U . .
H12A H 0.8024 0.0130 0.3832 0.095 Uiso 1 1 calc R . .
H12B H 0.7418 0.0375 0.2690 0.095 Uiso 1 1 calc R . .
H12C H 0.6726 -0.0280 0.3129 0.095 Uiso 1 1 calc R . .
C13 C 0.9820(10) 0.1865(7) 0.4756(7) 0.0446(15) Uani 1 1 d U . .
C14 C 1.0394(10) 0.2275(6) 0.4061(7) 0.0448(16) Uani 1 1 d U . .
C15 C 0.9917(10) 0.2134(7) 0.3022(7) 0.0496(16) Uani 1 1 d U . .
C16 C 1.0451(10) 0.2502(6) 0.2409(7) 0.0490(17) Uani 1 1 d U . .
C17 C 1.1498(10) 0.3018(6) 0.2760(7) 0.0450(17) Uani 1 1 d U . .
C18 C 1.1961(9) 0.3151(6) 0.3752(7) 0.0422(17) Uani 1 1 d U . .
C19 C 1.1426(10) 0.2795(6) 0.4418(7) 0.0454(16) Uani 1 1 d U . .
C20 C 0.7142(10) 0.1623(7) 0.7061(7) 0.0490(19) Uani 1 1 d U . .
C21 C 0.7223(11) -0.0763(7) 0.5660(9) 0.063(3) Uani 1 1 d U . .
H21A H 0.7288 -0.1078 0.6246 0.095 Uiso 1 1 calc R . .
H21B H 0.7068 -0.1126 0.5096 0.095 Uiso 1 1 calc R . .
H21C H 0.6517 -0.0380 0.5512 0.095 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.244(8) . ?
Cd1 N1 2.269(7) 1_656 ?
Cd1 O5 2.312(7) . ?
Cd1 O4 2.383(7) . ?
Cd1 O2 2.468(6) . ?
Cd1 O3 2.545(7) . ?
Cd1 O1 2.545(6) . ?
N1 C2 1.315(12) . ?
N1 C3 1.413(12) . ?
N1 Cd1 2.269(7) 1_454 ?
N2 C2 1.319(13) . ?
N2 C4 1.400(14) . ?
N2 C5 1.502(14) . ?
N3 C11 1.347(13) . ?
N3 C10 1.406(12) . ?
N4 C9 1.334(12) . ?
N4 C11 1.380(13) . ?
N4 C8 1.422(12) . ?
O1 C13 1.258(11) . ?
O2 C13 1.237(11) . ?
O3 C20 1.224(13) . ?
O4 C20 1.236(12) . ?
O5 C21 1.420(12) . ?
O5 H1W 0.82(2) . ?
F1 C15 1.353(11) . ?
F2 C16 1.359(11) . ?
F3 C18 1.378(11) . ?
F4 C19 1.339(11) . ?
C1 C2 1.478(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.328(14) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.511(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.543(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.504(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.333(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.478(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.510(12) . ?
C14 C19 1.361(13) . ?
C14 C15 1.397(13) . ?
C15 C16 1.358(13) . ?
C16 C17 1.368(14) . ?
C17 C18 1.334(13) . ?
C17 C20 1.533(13) 4_665 ?
C18 C19 1.411(12) . ?
C20 C17 1.533(13) 4_566 ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N1 175.2(3) . 1_656 ?
N3 Cd1 O5 90.6(3) . . ?
N1 Cd1 O5 91.4(3) 1_656 . ?
N3 Cd1 O4 92.0(3) . . ?
N1 Cd1 O4 89.7(3) 1_656 . ?
O5 Cd1 O4 133.9(2) . . ?
N3 Cd1 O2 84.1(3) . . ?
N1 Cd1 O2 91.6(3) 1_656 . ?
O5 Cd1 O2 143.0(2) . . ?
O4 Cd1 O2 83.0(2) . . ?
N3 Cd1 O3 91.7(3) . . ?
N1 Cd1 O3 92.9(3) 1_656 . ?
O5 Cd1 O3 81.1(2) . . ?
O4 Cd1 O3 52.8(2) . . ?
O2 Cd1 O3 135.5(2) . . ?
N3 Cd1 O1 89.5(2) . . ?
N1 Cd1 O1 86.1(3) 1_656 . ?
O5 Cd1 O1 91.3(2) . . ?
O4 Cd1 O1 134.8(2) . . ?
O2 Cd1 O1 52.2(2) . . ?
O3 Cd1 O1 172.3(2) . . ?
C2 N1 C3 106.6(8) . . ?
C2 N1 Cd1 131.0(7) . 1_454 ?
C3 N1 Cd1 120.3(6) . 1_454 ?
C2 N2 C4 107.3(9) . . ?
C2 N2 C5 128.9(10) . . ?
C4 N2 C5 122.3(9) . . ?
C11 N3 C10 104.0(8) . . ?
C11 N3 Cd1 133.4(7) . . ?
C10 N3 Cd1 120.9(6) . . ?
C9 N4 C11 106.1(9) . . ?
C9 N4 C8 125.6(9) . . ?
C11 N4 C8 124.4(9) . . ?
C13 O1 Cd1 89.6(5) . . ?
C13 O2 Cd1 93.7(6) . . ?
C20 O3 Cd1 86.8(6) . . ?
C20 O4 Cd1 94.1(6) . . ?
C21 O5 Cd1 122.4(6) . . ?
C21 O5 H1W 116(9) . . ?
Cd1 O5 H1W 115(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 111.2(10) . . ?
N1 C2 C1 125.3(10) . . ?
N2 C2 C1 123.5(10) . . ?
C4 C3 N1 107.6(9) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 107.3(10) . . ?
C3 C4 H4 126.3 . . ?
N2 C4 H4 126.3 . . ?
N2 C5 C6 107.3(10) . . ?
N2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C5 C6 C7 107.0(9) . . ?
C5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C8 C7 C6 115.2(9) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N4 C8 C7 112.4(8) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 N4 109.3(10) . . ?
C10 C9 H9 125.3 . . ?
N4 C9 H9 125.3 . . ?
C9 C10 N3 109.2(10) . . ?
C9 C10 H10 125.4 . . ?
N3 C10 H10 125.4 . . ?
N3 C11 N4 110.5(9) . . ?
N3 C11 C12 123.5(10) . . ?
N4 C11 C12 125.5(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 124.3(9) . . ?
O2 C13 C14 119.2(9) . . ?
O1 C13 C14 116.5(8) . . ?
C19 C14 C15 116.0(9) . . ?
C19 C14 C13 121.6(9) . . ?
C15 C14 C13 122.3(9) . . ?
F1 C15 C16 120.0(9) . . ?
F1 C15 C14 118.3(8) . . ?
C16 C15 C14 121.6(10) . . ?
C15 C16 F2 118.0(9) . . ?
C15 C16 C17 122.9(10) . . ?
F2 C16 C17 119.1(8) . . ?
C18 C17 C16 115.7(9) . . ?
C18 C17 C20 122.4(9) . 4_665 ?
C16 C17 C20 121.8(9) . 4_665 ?
C17 C18 F3 120.7(8) . . ?
C17 C18 C19 123.5(9) . . ?
F3 C18 C19 115.7(8) . . ?
F4 C19 C14 120.0(8) . . ?
F4 C19 C18 119.8(9) . . ?
C14 C19 C18 120.2(9) . . ?
O3 C20 O4 126.3(10) . . ?
O3 C20 C17 117.6(10) . 4_566 ?
O4 C20 C17 116.2(10) . 4_566 ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O5 Cd1 N3 C11 -59.2(10) . . . . ?
O4 Cd1 N3 C11 166.9(10) . . . . ?
O2 Cd1 N3 C11 84.1(10) . . . . ?
O3 Cd1 N3 C11 -140.4(10) . . . . ?
O1 Cd1 N3 C11 32.1(10) . . . . ?
O5 Cd1 N3 C10 138.5(7) . . . . ?
O4 Cd1 N3 C10 4.6(7) . . . . ?
O2 Cd1 N3 C10 -78.2(7) . . . . ?
O3 Cd1 N3 C10 57.3(7) . . . . ?
O1 Cd1 N3 C10 -130.2(7) . . . . ?
N3 Cd1 O1 C13 80.0(6) . . . . ?
N1 Cd1 O1 C13 -98.0(6) 1_656 . . . ?
O5 Cd1 O1 C13 170.6(6) . . . . ?
O4 Cd1 O1 C13 -12.4(7) . . . . ?
O2 Cd1 O1 C13 -2.9(5) . . . . ?
N3 Cd1 O2 C13 -91.0(6) . . . . ?
N1 Cd1 O2 C13 86.7(6) 1_656 . . . ?
O5 Cd1 O2 C13 -7.8(8) . . . . ?
O4 Cd1 O2 C13 176.2(6) . . . . ?
O3 Cd1 O2 C13 -177.4(6) . . . . ?
O1 Cd1 O2 C13 3.0(6) . . . . ?
N3 Cd1 O3 C20 -92.7(7) . . . . ?
N1 Cd1 O3 C20 86.0(7) 1_656 . . . ?
O5 Cd1 O3 C20 177.0(7) . . . . ?
O4 Cd1 O3 C20 -1.4(6) . . . . ?
O2 Cd1 O3 C20 -9.3(8) . . . . ?
N3 Cd1 O4 C20 92.0(6) . . . . ?
N1 Cd1 O4 C20 -92.5(6) 1_656 . . . ?
O5 Cd1 O4 C20 -0.8(7) . . . . ?
O2 Cd1 O4 C20 175.8(6) . . . . ?
O3 Cd1 O4 C20 1.4(6) . . . . ?
O1 Cd1 O4 C20 -176.7(5) . . . . ?
N3 Cd1 O5 C21 -46.7(8) . . . . ?
N1 Cd1 O5 C21 137.6(8) 1_656 . . . ?
O4 Cd1 O5 C21 46.7(9) . . . . ?
O2 Cd1 O5 C21 -127.8(7) . . . . ?
O3 Cd1 O5 C21 44.9(7) . . . . ?
O1 Cd1 O5 C21 -136.3(7) . . . . ?
C3 N1 C2 N2 0.5(13) . . . . ?
Cd1 N1 C2 N2 -162.4(8) 1_454 . . . ?
C3 N1 C2 C1 -178.9(11) . . . . ?
Cd1 N1 C2 C1 18.2(17) 1_454 . . . ?
C4 N2 C2 N1 -0.3(15) . . . . ?
C5 N2 C2 N1 165.3(11) . . . . ?
C4 N2 C2 C1 179.0(11) . . . . ?
C5 N2 C2 C1 -15(2) . . . . ?
C2 N1 C3 C4 -0.5(12) . . . . ?
Cd1 N1 C3 C4 164.6(7) 1_454 . . . ?
N1 C3 C4 N2 0.3(13) . . . . ?
C2 N2 C4 C3 0.0(15) . . . . ?
C5 N2 C4 C3 -166.8(11) . . . . ?
C2 N2 C5 C6 106.4(15) . . . . ?
C4 N2 C5 C6 -90.0(13) . . . . ?
N2 C5 C6 C7 170.8(9) . . . . ?
C5 C6 C7 C8 -78.6(13) . . . . ?
C9 N4 C8 C7 -113.0(11) . . . . ?
C11 N4 C8 C7 92.0(12) . . . . ?
C6 C7 C8 N4 172.3(10) . . . . ?
C11 N4 C9 C10 -9.2(12) . . . . ?
C8 N4 C9 C10 -167.9(9) . . . . ?
N4 C9 C10 N3 6.3(12) . . . . ?
C11 N3 C10 C9 -0.6(11) . . . . ?
Cd1 N3 C10 C9 166.3(7) . . . . ?
C10 N3 C11 N4 -5.2(11) . . . . ?
Cd1 N3 C11 N4 -169.6(6) . . . . ?
C10 N3 C11 C12 -177.6(10) . . . . ?
Cd1 N3 C11 C12 18.0(16) . . . . ?
C9 N4 C11 N3 9.1(12) . . . . ?
C8 N4 C11 N3 168.1(8) . . . . ?
C9 N4 C11 C12 -178.7(10) . . . . ?
C8 N4 C11 C12 -19.6(16) . . . . ?
Cd1 O2 C13 O1 -5.7(11) . . . . ?
Cd1 O2 C13 C14 173.3(8) . . . . ?
Cd1 O1 C13 O2 5.5(11) . . . . ?
Cd1 O1 C13 C14 -173.6(8) . . . . ?
O2 C13 C14 C19 67.9(14) . . . . ?
O1 C13 C14 C19 -113.0(11) . . . . ?
O2 C13 C14 C15 -113.3(12) . . . . ?
O1 C13 C14 C15 65.8(14) . . . . ?
C19 C14 C15 F1 -176.7(9) . . . . ?
C13 C14 C15 F1 4.4(15) . . . . ?
C19 C14 C15 C16 -0.5(16) . . . . ?
C13 C14 C15 C16 -179.4(10) . . . . ?
F1 C15 C16 F2 -4.7(16) . . . . ?
C14 C15 C16 F2 179.2(10) . . . . ?
F1 C15 C16 C17 177.4(10) . . . . ?
C14 C15 C16 C17 1.3(17) . . . . ?
C15 C16 C17 C18 -0.9(16) . . . . ?
F2 C16 C17 C18 -178.7(9) . . . . ?
C15 C16 C17 C20 175.6(10) . . . 4_665 ?
F2 C16 C17 C20 -2.3(16) . . . 4_665 ?
C16 C17 C18 F3 178.0(9) . . . . ?
C20 C17 C18 F3 1.6(16) 4_665 . . . ?
C16 C17 C18 C19 -0.3(16) . . . . ?
C20 C17 C18 C19 -176.7(10) 4_665 . . . ?
C15 C14 C19 F4 -179.9(9) . . . . ?
C13 C14 C19 F4 -1.0(15) . . . . ?
C15 C14 C19 C18 -0.6(15) . . . . ?
C13 C14 C19 C18 178.3(9) . . . . ?
C17 C18 C19 F4 -179.7(10) . . . . ?
F3 C18 C19 F4 2.0(14) . . . . ?
C17 C18 C19 C14 1.0(16) . . . . ?
F3 C18 C19 C14 -177.4(9) . . . . ?
Cd1 O3 C20 O4 2.7(11) . . . . ?
Cd1 O3 C20 C17 -175.9(8) . . . 4_566 ?
Cd1 O4 C20 O3 -2.9(12) . . . . ?
Cd1 O4 C20 C17 175.7(8) . . . 4_566 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.145
