# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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 1053462'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H36 Mn2 N8 O8'
_chemical_formula_weight         1010.77

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'
Mn Mn 0.3368 0.7283 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.614(9)
_cell_length_b                   8.737(7)
_cell_length_c                   12.750(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.70(2)
_cell_angle_gamma                90.00
_cell_volume                     1090.8(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10474
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2032
_reflns_number_gt                1219
_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2032
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_restrained_S_all      0.793
_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
Mn1 Mn 0.5000 0.5000 0.0000 0.0287(3) Uani 1 2 d S . .
O1 O 0.2946(3) 0.4147(3) -0.0637(2) 0.0368(7) Uani 1 1 d . . .
O2 O 0.4666(3) 0.5479(3) 0.1516(2) 0.0347(7) Uani 1 1 d . . .
C1 C 0.2478(4) 0.4355(4) 0.1026(4) 0.0372(10) Uani 1 1 d . . .
H1 H 0.1824 0.4132 0.1322 0.045 Uiso 1 1 calc R . .
C2 C 0.3645(4) 0.5111(4) 0.1745(3) 0.0288(8) Uani 1 1 d . . .
C3 C 0.2182(4) 0.3894(4) -0.0100(3) 0.0319(9) Uani 1 1 d . . .
N11 N 0.4254(3) 0.7542(3) 0.4325(3) 0.0331(8) Uani 1 1 d . . .
C11 C 0.3700(4) 0.5567(4) 0.2891(3) 0.0305(9) Uani 1 1 d . . .
C12 C 0.4263(4) 0.6957(4) 0.3356(3) 0.0331(10) Uani 1 1 d . . .
H12 H 0.4680 0.7531 0.2966 0.040 Uiso 1 1 calc R . .
C13 C 0.3669(4) 0.6658(4) 0.4869(4) 0.0398(11) Uani 1 1 d . . .
H13 H 0.3625 0.7036 0.5536 0.048 Uiso 1 1 calc R . .
C14 C 0.3134(5) 0.5238(4) 0.4511(4) 0.0436(11) Uani 1 1 d . . .
H14 H 0.2772 0.4661 0.4941 0.052 Uiso 1 1 calc R . .
C15 C 0.3139(4) 0.4676(4) 0.3504(4) 0.0403(11) Uani 1 1 d . . .
H15 H 0.2774 0.3717 0.3239 0.048 Uiso 1 1 calc R . .
N21 N -0.0973(4) 0.1453(4) -0.0753(4) 0.0609(12) Uani 1 1 d . . .
C21 C 0.0894(4) 0.3056(4) -0.0736(4) 0.0326(10) Uani 1 1 d . . .
C22 C 0.0146(5) 0.2277(5) -0.0226(4) 0.0526(13) Uani 1 1 d . . .
H22 H 0.0457 0.2336 0.0562 0.063 Uiso 1 1 calc R . .
C23 C -0.1387(5) 0.1358(5) -0.1874(5) 0.0552(13) Uani 1 1 d . . .
H23 H -0.2162 0.0782 -0.2272 0.066 Uiso 1 1 calc R . .
C24 C -0.0723(5) 0.2070(5) -0.2473(4) 0.0537(13) Uani 1 1 d . . .
H24 H -0.1045 0.1970 -0.3259 0.064 Uiso 1 1 calc R . .
C25 C 0.0410(4) 0.2926(4) -0.1908(4) 0.0430(11) Uani 1 1 d . . .
H25 H 0.0859 0.3422 -0.2309 0.052 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
Mn1 O2 2.137(3) . ?
Mn1 O2 2.137(3) 3_665 ?
Mn1 O1 2.145(3) . ?
Mn1 O1 2.145(3) 3_665 ?
Mn1 N11 2.335(3) 2_645 ?
Mn1 N11 2.335(3) 4_575 ?
O1 C3 1.267(4) . ?
O2 C2 1.267(4) . ?
C1 C2 1.391(6) . ?
C1 C3 1.405(5) . ?
C1 H1 0.9300 . ?
C2 C11 1.493(5) . ?
C3 C21 1.485(5) . ?
N11 C13 1.340(5) . ?
N11 C12 1.341(5) . ?
N11 Mn1 2.335(3) 2_655 ?
C11 C12 1.382(5) . ?
C11 C15 1.390(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N21 C23 1.326(6) . ?
N21 C22 1.328(5) . ?
C21 C22 1.383(6) . ?
C21 C25 1.385(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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
O2 Mn1 O2 180.00(4) . 3_665 ?
O2 Mn1 O1 84.93(11) . . ?
O2 Mn1 O1 95.07(11) 3_665 . ?
O2 Mn1 O1 95.07(11) . 3_665 ?
O2 Mn1 O1 84.93(11) 3_665 3_665 ?
O1 Mn1 O1 180.0 . 3_665 ?
O2 Mn1 N11 89.86(11) . 2_645 ?
O2 Mn1 N11 90.14(11) 3_665 2_645 ?
O1 Mn1 N11 88.33(11) . 2_645 ?
O1 Mn1 N11 91.67(11) 3_665 2_645 ?
O2 Mn1 N11 90.14(11) . 4_575 ?
O2 Mn1 N11 89.86(11) 3_665 4_575 ?
O1 Mn1 N11 91.67(11) . 4_575 ?
O1 Mn1 N11 88.33(11) 3_665 4_575 ?
N11 Mn1 N11 180.0 2_645 4_575 ?
C3 O1 Mn1 128.7(3) . . ?
C2 O2 Mn1 127.8(2) . . ?
C2 C1 C3 127.0(4) . . ?
C2 C1 H1 116.5 . . ?
C3 C1 H1 116.5 . . ?
O2 C2 C1 126.3(4) . . ?
O2 C2 C11 116.3(3) . . ?
C1 C2 C11 117.4(3) . . ?
O1 C3 C1 124.4(4) . . ?
O1 C3 C21 116.0(3) . . ?
C1 C3 C21 119.7(4) . . ?
C13 N11 C12 115.3(3) . . ?
C13 N11 Mn1 119.9(3) . 2_655 ?
C12 N11 Mn1 124.6(2) . 2_655 ?
C12 C11 C15 117.3(4) . . ?
C12 C11 C2 120.1(3) . . ?
C15 C11 C2 122.5(3) . . ?
N11 C12 C11 125.1(3) . . ?
N11 C12 H12 117.5 . . ?
C11 C12 H12 117.5 . . ?
N11 C13 C14 124.5(4) . . ?
N11 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C11 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C11 C15 H15 120.6 . . ?
C23 N21 C22 116.1(4) . . ?
C22 C21 C25 115.2(4) . . ?
C22 C21 C3 124.1(4) . . ?
C25 C21 C3 120.6(4) . . ?
N21 C22 C21 126.3(5) . . ?
N21 C22 H22 116.8 . . ?
C21 C22 H22 116.8 . . ?
N21 C23 C24 122.9(4) . . ?
N21 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C21 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C21 C25 H25 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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 1053463'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Cd N4 O4'
_chemical_formula_weight         562.84

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.811(6)
_cell_length_b                   8.730(5)
_cell_length_c                   12.942(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.866(17)
_cell_angle_gamma                90.00
_cell_volume                     1117.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Blocks
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12341
_diffrn_reflns_av_R_equivalents  0.2411
_diffrn_reflns_av_sigmaI/netI    0.1503
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1918
_reflns_number_gt                1115
_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1918
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_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
Cd1 Cd 0.0000 0.5000 0.0000 0.0376(4) Uani 1 2 d S . .
O1 O 0.0371(6) 0.9497(7) 0.3424(5) 0.0427(16) Uani 1 1 d . . .
O2 O 0.2153(6) 1.0893(8) 0.5656(5) 0.0458(16) Uani 1 1 d . . .
C1 C 0.1383(9) 0.9905(11) 0.3241(9) 0.042(2) Uani 1 1 d . . .
C2 C 0.2531(10) 1.0659(12) 0.3980(9) 0.046(2) Uani 1 1 d . . .
H2 H 0.3165 1.0904 0.3690 0.055 Uiso 1 1 calc R . .
C3 C 0.2871(9) 1.1104(11) 0.5110(9) 0.047(3) Uani 1 1 d . . .
N11 N 0.0761(7) 0.7488(9) 0.0687(6) 0.0426(19) Uani 1 1 d . . .
C11 C 0.1357(9) 0.9450(11) 0.2115(8) 0.042(2) Uani 1 1 d . . .
C12 C 0.0757(9) 0.8061(11) 0.1620(8) 0.043(2) Uani 1 1 d . . .
H12 H 0.0321 0.7501 0.1985 0.052 Uiso 1 1 calc R . .
C13 C 0.1348(9) 0.8397(12) 0.0141(8) 0.047(3) Uani 1 1 d . . .
H13 H 0.1356 0.8035 -0.0532 0.056 Uiso 1 1 calc R . .
C14 C 0.1906(11) 0.9762(11) 0.0512(9) 0.054(3) Uani 1 1 d . . .
H14 H 0.2297 1.0311 0.0105 0.065 Uiso 1 1 calc R . .
C15 C 0.1905(11) 1.0359(11) 0.1494(10) 0.052(3) Uani 1 1 d . . .
H15 H 0.2254 1.1329 0.1743 0.063 Uiso 1 1 calc R . .
N21 N 0.6013(10) 1.3560(13) 0.5746(11) 0.080(3) Uani 1 1 d . . .
C21 C 0.4169(9) 1.1990(11) 0.5724(8) 0.040(2) Uani 1 1 d . . .
C22 C 0.4902(11) 1.2697(15) 0.5219(10) 0.066(3) Uani 1 1 d . . .
H22 H 0.4610 1.2572 0.4442 0.079 Uiso 1 1 calc R . .
C23 C 0.6427(11) 1.3713(13) 0.6867(11) 0.060(3) Uani 1 1 d . . .
H23 H 0.7177 1.4324 0.7258 0.072 Uiso 1 1 calc R . .
C24 C 0.5802(11) 1.3019(13) 0.7447(11) 0.062(3) Uani 1 1 d . . .
H24 H 0.6149 1.3121 0.8229 0.075 Uiso 1 1 calc R . .
C25 C 0.4653(10) 1.2156(11) 0.6903(10) 0.050(3) Uani 1 1 d . . .
H25 H 0.4210 1.1694 0.7306 0.060 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 O2 2.269(6) 4_575 ?
Cd1 O2 2.269(6) 2_545 ?
Cd1 O1 2.275(6) 4_575 ?
Cd1 O1 2.275(6) 2_545 ?
Cd1 N11 2.365(8) 3_565 ?
Cd1 N11 2.365(8) . ?
O1 C1 1.262(11) . ?
O1 Cd1 2.275(6) 2 ?
O2 C3 1.257(11) . ?
O2 Cd1 2.269(6) 2 ?
C1 C2 1.388(14) . ?
C1 C11 1.499(14) . ?
C2 C3 1.411(14) . ?
C3 C21 1.516(13) . ?
N11 C12 1.309(12) . ?
N11 C13 1.376(12) . ?
C11 C12 1.401(13) . ?
C11 C15 1.418(15) . ?
C13 C14 1.335(14) . ?
C14 C15 1.373(15) . ?
N21 C23 1.341(15) . ?
N21 C22 1.346(14) . ?
C21 C22 1.362(14) . ?
C21 C25 1.406(14) . ?
C23 C24 1.341(15) . ?
C24 C25 1.378(15) . ?

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
O2 Cd1 O2 180.0 4_575 2_545 ?
O2 Cd1 O1 82.9(2) 4_575 4_575 ?
O2 Cd1 O1 97.1(2) 2_545 4_575 ?
O2 Cd1 O1 97.1(2) 4_575 2_545 ?
O2 Cd1 O1 82.9(2) 2_545 2_545 ?
O1 Cd1 O1 180.0(3) 4_575 2_545 ?
O2 Cd1 N11 88.5(3) 4_575 3_565 ?
O2 Cd1 N11 91.5(3) 2_545 3_565 ?
O1 Cd1 N11 90.1(2) 4_575 3_565 ?
O1 Cd1 N11 89.9(2) 2_545 3_565 ?
O2 Cd1 N11 91.5(3) 4_575 . ?
O2 Cd1 N11 88.5(3) 2_545 . ?
O1 Cd1 N11 89.9(2) 4_575 . ?
O1 Cd1 N11 90.1(2) 2_545 . ?
N11 Cd1 N11 180.0(4) 3_565 . ?
C1 O1 Cd1 126.5(6) . 2 ?
C3 O2 Cd1 127.8(6) . 2 ?
O1 C1 C2 127.3(9) . . ?
O1 C1 C11 115.5(8) . . ?
C2 C1 C11 117.1(8) . . ?
C1 C2 C3 129.1(9) . . ?
O2 C3 C2 125.5(9) . . ?
O2 C3 C21 115.6(9) . . ?
C2 C3 C21 118.8(9) . . ?
C12 N11 C13 115.3(8) . . ?
C12 N11 Cd1 124.6(7) . . ?
C13 N11 Cd1 120.0(6) . . ?
C12 C11 C15 116.6(9) . . ?
C12 C11 C1 119.8(9) . . ?
C15 C11 C1 123.7(9) . . ?
N11 C12 C11 125.3(9) . . ?
N11 C13 C14 124.5(9) . . ?
C13 C14 C15 120.1(10) . . ?
C14 C15 C11 118.0(9) . . ?
C23 N21 C22 116.3(11) . . ?
C22 C21 C25 116.2(9) . . ?
C22 C21 C3 125.1(9) . . ?
C25 C21 C3 118.7(9) . . ?
C21 C22 N21 125.7(11) . . ?
N21 C23 C24 122.5(11) . . ?
C23 C24 C25 121.0(12) . . ?
C24 C25 C21 118.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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 1053464'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 N4 O4 Zn'
_chemical_formula_weight         515.81

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'
Zn Zn 0.2839 1.4301 '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                   9.289(2)
_cell_length_b                   9.986(3)
_cell_length_c                   13.136(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.741(7)
_cell_angle_gamma                90.00
_cell_volume                     1146.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Blocks
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15235
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         29.78
_reflns_number_total             3172
_reflns_number_gt                2525
_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3172
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.841
_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
Zn1 Zn 0.0000 0.0000 0.0000 0.02636(11) Uani 1 2 d S . .
O1 O -0.09220(15) 0.15190(11) 0.06455(9) 0.0339(3) Uani 1 1 d . . .
O2 O -0.03071(14) 0.11644(12) -0.13604(9) 0.0328(3) Uani 1 1 d . . .
C1 C -0.12644(18) 0.26802(16) 0.02516(12) 0.0274(3) Uani 1 1 d . . .
C2 C -0.1310(2) 0.30962(17) -0.07769(13) 0.0362(4) Uani 1 1 d . . .
H2 H -0.1638 0.3967 -0.0981 0.043 Uiso 1 1 calc R . .
C3 C -0.09059(17) 0.23175(16) -0.15280(12) 0.0275(3) Uani 1 1 d . . .
N11 N -0.27664(16) 0.41049(16) -0.41785(11) 0.0332(3) Uani 1 1 d . . .
C11 C -0.11886(18) 0.28659(16) -0.26403(12) 0.0280(3) Uani 1 1 d . . .
C12 C -0.24351(19) 0.36741(17) -0.31576(13) 0.0320(4) Uani 1 1 d . . .
H12 H -0.3073 0.3930 -0.2778 0.038 Uiso 1 1 calc R . .
C13 C -0.1813(2) 0.3780(2) -0.46981(14) 0.0381(4) Uani 1 1 d . . .
H13 H -0.2018 0.4095 -0.5399 0.046 Uiso 1 1 calc R . .
C14 C -0.0530(2) 0.2996(2) -0.42422(14) 0.0416(4) Uani 1 1 d . . .
H14 H 0.0126 0.2804 -0.4624 0.050 Uiso 1 1 calc R . .
C15 C -0.0240(2) 0.25051(19) -0.32118(14) 0.0362(4) Uani 1 1 d . . .
H15 H 0.0586 0.1936 -0.2903 0.043 Uiso 1 1 calc R . .
N21 N -0.1434(2) 0.41597(17) 0.28290(12) 0.0433(4) Uani 1 1 d . . .
C21 C -0.16712(19) 0.36530(16) 0.09820(13) 0.0305(3) Uani 1 1 d . . .
C22 C -0.1102(2) 0.34250(18) 0.20914(14) 0.0352(4) Uani 1 1 d . . .
H22 H -0.0439 0.2706 0.2337 0.042 Uiso 1 1 calc R . .
C23 C -0.2378(3) 0.5185(2) 0.2469(2) 0.0462(5) Uani 1 1 d . . .
H23 H -0.2656 0.5694 0.2966 0.055 Uiso 1 1 calc R . .
C24 C -0.2964(3) 0.5526(2) 0.13944(18) 0.0556(6) Uani 1 1 d . . .
H24 H -0.3594 0.6272 0.1178 0.067 Uiso 1 1 calc R . .
C25 C -0.2613(3) 0.4762(2) 0.06404(18) 0.0478(5) Uani 1 1 d . . .
H25 H -0.3002 0.4984 -0.0089 0.057 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
Zn1 O1 2.0601(12) . ?
Zn1 O1 2.0601(12) 3 ?
Zn1 O2 2.0694(12) 3 ?
Zn1 O2 2.0694(12) . ?
Zn1 N11 2.1807(14) 4_666 ?
Zn1 N11 2.1807(14) 2_444 ?
O1 C1 1.2659(19) . ?
O2 C3 1.265(2) . ?
C1 C2 1.400(2) . ?
C1 C21 1.501(2) . ?
C2 C3 1.403(2) . ?
C3 C11 1.498(2) . ?
N11 C13 1.328(2) . ?
N11 C12 1.341(2) . ?
N11 Zn1 2.1807(14) 2_454 ?
C11 C15 1.385(2) . ?
C11 C12 1.386(2) . ?
C13 C14 1.383(3) . ?
C14 C15 1.378(2) . ?
N21 C23 1.327(3) . ?
N21 C22 1.332(2) . ?
C21 C25 1.388(3) . ?
C21 C22 1.391(2) . ?
C23 C24 1.373(3) . ?
C24 C25 1.374(3) . ?

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 Zn1 O1 180.00(7) . 3 ?
O1 Zn1 O2 90.78(5) . 3 ?
O1 Zn1 O2 89.22(5) 3 3 ?
O1 Zn1 O2 89.22(5) . . ?
O1 Zn1 O2 90.78(5) 3 . ?
O2 Zn1 O2 180.00(6) 3 . ?
O1 Zn1 N11 87.30(6) . 4_666 ?
O1 Zn1 N11 92.70(6) 3 4_666 ?
O2 Zn1 N11 88.42(5) 3 4_666 ?
O2 Zn1 N11 91.58(5) . 4_666 ?
O1 Zn1 N11 92.70(6) . 2_444 ?
O1 Zn1 N11 87.30(6) 3 2_444 ?
O2 Zn1 N11 91.58(5) 3 2_444 ?
O2 Zn1 N11 88.42(5) . 2_444 ?
N11 Zn1 N11 180.00(8) 4_666 2_444 ?
C1 O1 Zn1 126.04(10) . . ?
C3 O2 Zn1 125.87(10) . . ?
O1 C1 C2 125.99(15) . . ?
O1 C1 C21 114.49(14) . . ?
C2 C1 C21 119.51(14) . . ?
C1 C2 C3 125.86(15) . . ?
O2 C3 C2 126.03(14) . . ?
O2 C3 C11 115.11(14) . . ?
C2 C3 C11 118.86(14) . . ?
C13 N11 C12 117.91(14) . . ?
C13 N11 Zn1 122.26(11) . 2_454 ?
C12 N11 Zn1 119.00(11) . 2_454 ?
C15 C11 C12 117.71(14) . . ?
C15 C11 C3 119.97(14) . . ?
C12 C11 C3 122.21(14) . . ?
N11 C12 C11 123.25(15) . . ?
N11 C13 C14 122.88(16) . . ?
C15 C14 C13 118.74(17) . . ?
C14 C15 C11 119.40(16) . . ?
C23 N21 C22 116.97(17) . . ?
C25 C21 C22 116.38(17) . . ?
C25 C21 C1 125.24(16) . . ?
C22 C21 C1 118.36(15) . . ?
N21 C22 C21 124.91(17) . . ?
N21 C23 C24 122.8(2) . . ?
C23 C24 C25 119.7(2) . . ?
C24 C25 C21 119.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        29.78
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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 1053465'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Mn N4 O4'
_chemical_formula_weight         505.38

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'
Mn Mn 0.3368 0.7283 '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                   9.297(3)
_cell_length_b                   9.981(3)
_cell_length_c                   13.148(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.752(8)
_cell_angle_gamma                90.00
_cell_volume                     1148.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14234
_diffrn_reflns_av_R_equivalents  0.1698
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         26.61
_reflns_number_total             2350
_reflns_number_gt                1246
_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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2350
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2109
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Mn1 Mn 0.0000 0.0000 0.0000 0.0289(4) Uani 1 2 d S . .
O1 O 0.0310(5) 0.1171(4) 0.1360(3) 0.0594(12) Uani 1 1 d . . .
O2 O 0.0905(5) 0.1530(4) -0.0650(3) 0.0617(13) Uani 1 1 d . . .
C1 C 0.0917(7) 0.2343(6) 0.1531(5) 0.0508(16) Uani 1 1 d . . .
C2 C 0.1317(8) 0.3089(6) 0.0765(5) 0.0612(19) Uani 1 1 d . . .
H2 H 0.1652 0.3960 0.0963 0.073 Uiso 1 1 calc R . .
C3 C 0.1275(7) 0.2691(6) -0.0240(5) 0.0511(16) Uani 1 1 d . . .
N11 N 0.2760(6) 0.4132(5) 0.4172(4) 0.0611(15) Uani 1 1 d . . .
C11 C 0.1167(7) 0.2870(6) 0.2636(5) 0.0500(16) Uani 1 1 d . . .
C12 C 0.2426(8) 0.3684(7) 0.3142(5) 0.0619(19) Uani 1 1 d . . .
H12 H 0.3062 0.3930 0.2759 0.074 Uiso 1 1 calc R . .
C13 C 0.1796(8) 0.3799(7) 0.4698(5) 0.0628(19) Uani 1 1 d . . .
H13 H 0.1986 0.4127 0.5393 0.075 Uiso 1 1 calc R . .
C14 C 0.0537(8) 0.2989(7) 0.4248(5) 0.066(2) Uani 1 1 d . . .
H14 H -0.0102 0.2767 0.4635 0.079 Uiso 1 1 calc R . .
C15 C 0.0247(8) 0.2515(7) 0.3208(5) 0.0604(18) Uani 1 1 d . . .
H15 H -0.0582 0.1951 0.2898 0.072 Uiso 1 1 calc R . .
N21 N 0.2374(10) 0.5159(7) -0.2473(7) 0.109(3) Uani 1 1 d . . .
C21 C 0.2968(10) 0.5542(8) -0.1378(7) 0.085(3) Uani 1 1 d . . .
H21 H 0.3583 0.6297 -0.1161 0.102 Uiso 1 1 calc R . .
C22 C 0.2606(10) 0.4763(7) -0.0651(6) 0.077(2) Uani 1 1 d . . .
H22 H 0.2990 0.4976 0.0081 0.092 Uiso 1 1 calc R . .
C23 C 0.1667(7) 0.3654(6) -0.0992(5) 0.0525(17) Uani 1 1 d . . .
C24 C 0.1106(8) 0.3425(7) -0.2085(5) 0.0607(18) Uani 1 1 d . . .
H24 H 0.0450 0.2700 -0.2322 0.073 Uiso 1 1 calc R . .
C25 C 0.1414(7) 0.4137(6) -0.2824(5) 0.0486(16) Uani 1 1 d . . .
H25 H 0.0983 0.3939 -0.3556 0.058 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
Mn1 O2 2.063(4) 3 ?
Mn1 O2 2.063(4) . ?
Mn1 O1 2.073(4) 3 ?
Mn1 O1 2.073(4) . ?
Mn1 N11 2.177(5) 4_565 ?
Mn1 N11 2.177(5) 2_545 ?
O1 C1 1.285(6) . ?
O2 C3 1.275(6) . ?
C1 C2 1.401(8) . ?
C1 C11 1.487(8) . ?
C2 C3 1.367(8) . ?
C3 C23 1.509(8) . ?
N11 C13 1.346(8) . ?
N11 C12 1.359(7) . ?
N11 Mn1 2.177(5) 2 ?
C11 C15 1.364(8) . ?
C11 C12 1.395(8) . ?
C13 C14 1.380(9) . ?
C14 C15 1.384(8) . ?
N21 C25 1.331(10) . ?
N21 C21 1.409(11) . ?
C21 C22 1.360(10) . ?
C22 C23 1.387(9) . ?
C23 C24 1.371(8) . ?
C24 C25 1.311(8) . ?

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
O2 Mn1 O2 180.0(3) 3 . ?
O2 Mn1 O1 89.01(17) 3 3 ?
O2 Mn1 O1 90.99(17) . 3 ?
O2 Mn1 O1 90.99(17) 3 . ?
O2 Mn1 O1 89.01(17) . . ?
O1 Mn1 O1 180.0(2) 3 . ?
O2 Mn1 N11 92.68(19) 3 4_565 ?
O2 Mn1 N11 87.32(19) . 4_565 ?
O1 Mn1 N11 87.84(18) 3 4_565 ?
O1 Mn1 N11 92.16(18) . 4_565 ?
O2 Mn1 N11 87.32(19) 3 2_545 ?
O2 Mn1 N11 92.68(19) . 2_545 ?
O1 Mn1 N11 92.16(18) 3 2_545 ?
O1 Mn1 N11 87.84(18) . 2_545 ?
N11 Mn1 N11 180.0(4) 4_565 2_545 ?
C1 O1 Mn1 126.1(4) . . ?
C3 O2 Mn1 125.9(4) . . ?
O1 C1 C2 124.4(6) . . ?
O1 C1 C11 114.1(5) . . ?
C2 C1 C11 121.5(5) . . ?
C3 C2 C1 127.8(6) . . ?
O2 C3 C2 126.0(6) . . ?
O2 C3 C23 113.1(5) . . ?
C2 C3 C23 120.9(5) . . ?
C13 N11 C12 117.6(6) . . ?
C13 N11 Mn1 122.1(4) . 2 ?
C12 N11 Mn1 119.2(4) . 2 ?
C15 C11 C12 118.0(6) . . ?
C15 C11 C1 121.8(6) . . ?
C12 C11 C1 120.0(6) . . ?
N11 C12 C11 122.6(6) . . ?
N11 C13 C14 122.6(6) . . ?
C13 C14 C15 118.6(6) . . ?
C11 C15 C14 120.4(6) . . ?
C25 N21 C21 123.2(7) . . ?
C22 C21 N21 117.3(7) . . ?
C21 C22 C23 120.5(7) . . ?
C24 C23 C22 116.5(6) . . ?
C24 C23 C3 119.3(6) . . ?
C22 C23 C3 124.1(6) . . ?
C25 C24 C23 125.8(7) . . ?
C24 C25 N21 116.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        26.61
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_kk
_database_code_depnum_ccdc_archive 'CCDC 1403421'
_audit_update_record             
;
2015-05-27 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Ag F3 N2 O5 S'
_chemical_formula_weight         483.17

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'
Ag Ag -0.8971 1.1015 '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'
S S 0.1246 0.1234 '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                   8.404(2)
_cell_length_b                   9.573(2)
_cell_length_c                   10.905(3)
_cell_angle_alpha                91.915(6)
_cell_angle_beta                 111.122(6)
_cell_angle_gamma                101.924(6)
_cell_volume                     795.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rods
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 Apex-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9071
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2796
_reflns_number_gt                2357
_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)+(0.0196P)²+36.1472P] 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         2796
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   0.684
_refine_ls_restrained_S_all      0.684
_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
Ag1 Ag 0.51071(9) 0.37919(8) -0.09874(6) 0.0326(2) Uani 1 1 d . . .
S100 S 1.0066(3) 0.6581(2) 0.1317(2) 0.0285(5) Uani 1 1 d . . .
O101 O 0.8334(10) 0.6331(8) 0.0305(7) 0.058(2) Uani 1 1 d . . .
O102 O 1.1481(12) 0.6866(8) 0.0856(9) 0.063(2) Uani 1 1 d . . .
O103 O 1.0242(7) 0.5641(6) 0.2326(6) 0.0316(13) Uani 1 1 d . . .
C100 C 1.0267(10) 0.8315(10) 0.2160(8) 0.0321(19) Uani 1 1 d . . .
F101 F 0.8946(7) 0.8265(6) 0.2586(5) 0.0436(13) Uani 1 1 d . . .
F102 F 1.1766(7) 0.8718(6) 0.3185(5) 0.0443(13) Uani 1 1 d . . .
F103 F 1.0179(7) 0.9342(5) 0.1338(5) 0.0405(12) Uani 1 1 d . . .
O1 O 0.7256(8) 0.8046(7) -0.5113(6) 0.0393(15) Uani 1 1 d . . .
O2 O 1.0528(8) 0.8856(7) -0.4395(6) 0.0410(16) Uani 1 1 d . . .
C1 C 0.7484(11) 0.7489(9) -0.4046(8) 0.0295(18) Uani 1 1 d . . .
C2 C 0.9199(11) 0.7605(9) -0.3081(8) 0.0292(18) Uani 1 1 d . . .
H2 H 0.9331 0.7207 -0.2294 0.035 Uiso 1 1 calc R . .
C3 C 1.0655(11) 0.8296(8) -0.3299(8) 0.0272(17) Uani 1 1 d . . .
N11 N 0.4639(9) 0.5025(8) -0.2630(7) 0.0295(15) Uani 1 1 d . . .
C11 C 0.5899(10) 0.6650(8) -0.3847(8) 0.0260(17) Uani 1 1 d . . .
C12 C 0.6052(10) 0.5810(8) -0.2814(8) 0.0256(17) Uani 1 1 d . . .
H12 H 0.7167 0.5786 -0.2228 0.031 Uiso 1 1 calc R . .
C13 C 0.3040(11) 0.5053(10) -0.3480(8) 0.0317(19) Uani 1 1 d . . .
H13 H 0.2062 0.4523 -0.3356 0.038 Uiso 1 1 calc R . .
C14 C 0.2800(11) 0.5852(10) -0.4545(8) 0.035(2) Uani 1 1 d . . .
H14 H 0.1675 0.5842 -0.5133 0.042 Uiso 1 1 calc R . .
C15 C 0.4232(11) 0.6655(9) -0.4723(8) 0.0308(19) Uani 1 1 d . . .
H15 H 0.4085 0.7201 -0.5429 0.037 Uiso 1 1 calc R . .
N21 N 1.4495(9) 0.7623(7) -0.0504(7) 0.0282(15) Uani 1 1 d . . .
C21 C 1.2475(10) 0.8465(8) -0.2341(8) 0.0248(17) Uani 1 1 d . . .
C22 C 1.2859(11) 0.7560(8) -0.1350(8) 0.0259(17) Uani 1 1 d . . .
H22 H 1.1940 0.6886 -0.1273 0.031 Uiso 1 1 calc R . .
C23 C 1.5799(11) 0.8646(10) -0.0616(9) 0.0330(19) Uani 1 1 d . . .
H23 H 1.6942 0.8711 -0.0029 0.040 Uiso 1 1 calc R . .
C24 C 1.5527(12) 0.9593(10) -0.1548(9) 0.034(2) Uani 1 1 d . . .
H24 H 1.6463 1.0284 -0.1581 0.041 Uiso 1 1 calc R . .
C25 C 1.3844(12) 0.9502(9) -0.2433(9) 0.0330(19) Uani 1 1 d . . .
H25 H 1.3627 1.0123 -0.3080 0.040 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
Ag1 N21 2.130(7) 2_765 ?
Ag1 N11 2.141(7) . ?
Ag1 Ag1 3.1842(16) 2_665 ?
S100 O102 1.431(7) . ?
S100 O103 1.430(6) . ?
S100 O101 1.440(7) . ?
S100 C100 1.816(9) . ?
C100 F102 1.319(9) . ?
C100 F101 1.343(10) . ?
C100 F103 1.348(10) . ?
O1 C1 1.264(10) . ?
O2 C3 1.305(10) . ?
C1 C2 1.424(11) . ?
C1 C11 1.499(12) . ?
C2 C3 1.370(12) . ?
C2 H2 0.9300 . ?
C3 C21 1.481(11) . ?
N11 C13 1.336(10) . ?
N11 C12 1.352(10) . ?
C11 C15 1.384(11) . ?
C11 C12 1.390(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N21 C22 1.339(10) . ?
N21 C23 1.354(11) . ?
N21 Ag1 2.130(7) 2_765 ?
C21 C25 1.392(11) . ?
C21 C22 1.396(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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
N21 Ag1 N11 174.2(3) 2_765 . ?
N21 Ag1 Ag1 90.70(19) 2_765 2_665 ?
N11 Ag1 Ag1 94.88(19) . 2_665 ?
O102 S100 O103 115.5(4) . . ?
O102 S100 O101 115.4(5) . . ?
O103 S100 O101 114.8(4) . . ?
O102 S100 C100 102.6(4) . . ?
O103 S100 C100 103.9(4) . . ?
O101 S100 C100 101.8(4) . . ?
F102 C100 F101 108.6(7) . . ?
F102 C100 F103 108.1(7) . . ?
F101 C100 F103 106.7(7) . . ?
F102 C100 S100 111.5(6) . . ?
F101 C100 S100 110.6(6) . . ?
F103 C100 S100 111.2(6) . . ?
O1 C1 C2 121.2(8) . . ?
O1 C1 C11 118.0(7) . . ?
C2 C1 C11 120.7(7) . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
O2 C3 C2 121.6(7) . . ?
O2 C3 C21 114.6(7) . . ?
C2 C3 C21 123.8(7) . . ?
C13 N11 C12 118.6(7) . . ?
C13 N11 Ag1 123.8(6) . . ?
C12 N11 Ag1 117.6(5) . . ?
C15 C11 C12 118.1(8) . . ?
C15 C11 C1 120.4(7) . . ?
C12 C11 C1 121.4(7) . . ?
N11 C12 C11 122.4(7) . . ?
N11 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N11 C13 C14 121.8(8) . . ?
N11 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C11 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C11 C15 H15 120.2 . . ?
C22 N21 C23 117.2(7) . . ?
C22 N21 Ag1 118.9(5) . 2_765 ?
C23 N21 Ag1 123.8(6) . 2_765 ?
C25 C21 C22 118.7(7) . . ?
C25 C21 C3 120.7(7) . . ?
C22 C21 C3 120.6(7) . . ?
N21 C22 C21 122.8(7) . . ?
N21 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N21 C23 C24 123.6(8) . . ?
N21 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C25 118.9(8) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C21 118.9(8) . . ?
C24 C25 H25 120.6 . . ?
C21 C25 H25 120.6 . . ?

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
O102 S100 C100 F102 -63.2(7) . . . . ?
O103 S100 C100 F102 57.5(7) . . . . ?
O101 S100 C100 F102 177.0(7) . . . . ?
O102 S100 C100 F101 175.8(6) . . . . ?
O103 S100 C100 F101 -63.5(6) . . . . ?
O101 S100 C100 F101 56.1(7) . . . . ?
O102 S100 C100 F103 57.5(7) . . . . ?
O103 S100 C100 F103 178.2(5) . . . . ?
O101 S100 C100 F103 -62.2(7) . . . . ?
O1 C1 C2 C3 -1.6(13) . . . . ?
C11 C1 C2 C3 175.9(8) . . . . ?
C1 C2 C3 O2 -0.7(13) . . . . ?
C1 C2 C3 C21 179.7(8) . . . . ?
N21 Ag1 N11 C13 76(3) 2_765 . . . ?
Ag1 Ag1 N11 C13 -86.7(7) 2_665 . . . ?
N21 Ag1 N11 C12 -104(3) 2_765 . . . ?
Ag1 Ag1 N11 C12 93.8(6) 2_665 . . . ?
O1 C1 C11 C15 -8.6(12) . . . . ?
C2 C1 C11 C15 173.8(8) . . . . ?
O1 C1 C11 C12 169.1(8) . . . . ?
C2 C1 C11 C12 -8.5(12) . . . . ?
C13 N11 C12 C11 0.6(12) . . . . ?
Ag1 N11 C12 C11 -179.9(6) . . . . ?
C15 C11 C12 N11 -1.1(12) . . . . ?
C1 C11 C12 N11 -178.9(7) . . . . ?
C12 N11 C13 C14 0.5(13) . . . . ?
Ag1 N11 C13 C14 -178.9(7) . . . . ?
N11 C13 C14 C15 -1.1(14) . . . . ?
C13 C14 C15 C11 0.6(13) . . . . ?
C12 C11 C15 C14 0.5(12) . . . . ?
C1 C11 C15 C14 178.3(8) . . . . ?
O2 C3 C21 C25 19.0(11) . . . . ?
C2 C3 C21 C25 -161.4(8) . . . . ?
O2 C3 C21 C22 -159.2(8) . . . . ?
C2 C3 C21 C22 20.4(12) . . . . ?
C23 N21 C22 C21 1.9(12) . . . . ?
Ag1 N21 C22 C21 178.8(6) 2_765 . . . ?
C25 C21 C22 N21 -1.8(12) . . . . ?
C3 C21 C22 N21 176.5(8) . . . . ?
C22 N21 C23 C24 -0.7(13) . . . . ?
Ag1 N21 C23 C24 -177.4(7) 2_765 . . . ?
N21 C23 C24 C25 -0.6(14) . . . . ?
C23 C24 C25 C21 0.8(13) . . . . ?
C22 C21 C25 C24 0.3(12) . . . . ?
C3 C21 C25 C24 -177.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         2.414
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.169
