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

####################################################################### 
# 
# 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_mgc333
_database_code_depnum_ccdc_archive 'CCDC 1030793'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H7 N5 O2 '
_chemical_formula_sum            'C10 H7 N5 O2 '
_chemical_formula_weight         229.21

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   9.998(3)
_cell_length_b                   6.8840(19)
_cell_length_c                   14.487(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.037(13)
_cell_angle_gamma                90.00
_cell_volume                     993.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    89(2)
_cell_measurement_reflns_used    573
_cell_measurement_theta_min      2.381
_cell_measurement_theta_max      21.536

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      89(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 Kappa Apex II 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            3005
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         26.58
_reflns_number_total             3059
_reflns_number_gt                1660
_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. 

 All non-H ANIS. No disorder. No solvent.
 All hydrogen atoms calcd and ride on attached atoms.

 Twin identified by cellnow, suggests twin domains are related by 
 180 degree rotation about real axis 1 0 0.

 Twinabs used for absorption correction, from which HKLF4 made and 
 used for space group assignment (XPREP) and initial structure 
 solution (SHELXS). Also made an HKLF5 file (containing both twin 
 domains) for use with final structure refinement. Averaged cell 
 (and associated uncertainties) following integration were used for 
 refinement. BASF parameter suggests equal proportion of each domain. 

 Since the same reflection can be used for refinement of each domain the 
 number of symmetry independent reflections is greater than the total 
 number of reflections, giving a multitude of errors in CIFcheck.
;

_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)+(0.0750P)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         3059
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.914
_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
C1 C -0.3586(3) 0.4173(5) 0.5639(3) 0.0170(9) Uani 1 1 d . . .
H1 H -0.3805 0.4604 0.5022 0.020 Uiso 1 1 calc R . .
N1 N -0.4504(3) 0.4345(4) 0.6255(2) 0.0198(8) Uani 1 1 d . . .
C2 C -0.4128(4) 0.3705(5) 0.7114(3) 0.0174(9) Uani 1 1 d . . .
H2 H -0.4746 0.3793 0.7575 0.021 Uiso 1 1 calc R . .
C3 C -0.2863(3) 0.2916(5) 0.7351(2) 0.0168(9) Uani 1 1 d . . .
H3 H -0.2644 0.2495 0.7971 0.020 Uiso 1 1 calc R . .
N2 N -0.1943(3) 0.2729(4) 0.67389(19) 0.0149(7) Uani 1 1 d . . .
C4 C -0.2323(3) 0.3381(5) 0.5878(2) 0.0107(8) Uani 1 1 d . . .
C5 C -0.1307(3) 0.3209(5) 0.5172(3) 0.0135(8) Uani 1 1 d . . .
O1 O -0.1521(2) 0.3809(3) 0.43878(16) 0.0190(6) Uani 1 1 d . . .
N3 N -0.0141(3) 0.2297(4) 0.55304(19) 0.0137(7) Uani 1 1 d . . .
H3X H -0.0147 0.1846 0.6098 0.016 Uiso 1 1 calc R . .
C6 C 0.1036(3) 0.2002(5) 0.5108(2) 0.0130(8) Uani 1 1 d . . .
O2 O 0.1196(2) 0.2402(3) 0.43141(16) 0.0190(6) Uani 1 1 d . . .
C7 C 0.2116(3) 0.1104(5) 0.5759(2) 0.0131(8) Uani 1 1 d . . .
C8 C 0.3350(3) 0.0608(5) 0.5461(3) 0.0172(9) Uani 1 1 d . . .
H8 H 0.3523 0.0898 0.4842 0.021 Uiso 1 1 calc R . .
N4 N 0.4312(3) -0.0275(4) 0.6022(2) 0.0213(8) Uani 1 1 d . . .
C9 C 0.4008(4) -0.0617(5) 0.6886(3) 0.0215(9) Uani 1 1 d . . .
H9 H 0.4650 -0.1249 0.7305 0.026 Uiso 1 1 calc R . .
C10 C 0.2779(4) -0.0078(5) 0.7193(2) 0.0181(9) Uani 1 1 d . . .
H10 H 0.2623 -0.0313 0.7821 0.022 Uiso 1 1 calc R . .
N5 N 0.1810(3) 0.0762(4) 0.66315(19) 0.0139(7) 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
C1 N1 1.340(4) . ?
C1 C4 1.391(5) . ?
C1 H1 0.9500 . ?
N1 C2 1.342(4) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.339(4) . ?
C3 H3 0.9500 . ?
N2 C4 1.348(4) . ?
C4 C5 1.508(4) . ?
C5 O1 1.210(4) . ?
C5 N3 1.384(4) . ?
N3 C6 1.389(4) . ?
N3 H3X 0.8800 . ?
C6 O2 1.207(4) . ?
C6 C7 1.503(5) . ?
C7 N5 1.347(4) . ?
C7 C8 1.385(5) . ?
C8 N4 1.348(4) . ?
C8 H8 0.9500 . ?
N4 C9 1.334(5) . ?
C9 C10 1.393(5) . ?
C9 H9 0.9500 . ?
C10 N5 1.341(4) . ?
C10 H10 0.9500 . ?

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 C1 C4 121.9(3) . . ?
N1 C1 H1 119.0 . . ?
C4 C1 H1 119.0 . . ?
C1 N1 C2 115.9(3) . . ?
N1 C2 C3 122.1(3) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
N2 C3 C2 122.4(3) . . ?
N2 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 N2 C4 115.2(3) . . ?
N2 C4 C1 122.5(3) . . ?
N2 C4 C5 116.7(3) . . ?
C1 C4 C5 120.8(3) . . ?
O1 C5 N3 125.5(3) . . ?
O1 C5 C4 122.4(3) . . ?
N3 C5 C4 112.1(3) . . ?
C5 N3 C6 128.3(3) . . ?
C5 N3 H3X 115.9 . . ?
C6 N3 H3X 115.9 . . ?
O2 C6 N3 125.1(3) . . ?
O2 C6 C7 123.0(3) . . ?
N3 C6 C7 111.9(3) . . ?
N5 C7 C8 122.1(3) . . ?
N5 C7 C6 116.8(3) . . ?
C8 C7 C6 121.1(3) . . ?
N4 C8 C7 122.1(3) . . ?
N4 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C9 N4 C8 115.8(3) . . ?
N4 C9 C10 122.2(3) . . ?
N4 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
N5 C10 C9 122.1(3) . . ?
N5 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 N5 C7 115.7(3) . . ?

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
C4 C1 N1 C2 -0.1(5) . . . . ?
C1 N1 C2 C3 0.2(5) . . . . ?
N1 C2 C3 N2 -0.6(5) . . . . ?
C2 C3 N2 C4 0.8(5) . . . . ?
C3 N2 C4 C1 -0.7(5) . . . . ?
C3 N2 C4 C5 179.5(3) . . . . ?
N1 C1 C4 N2 0.3(5) . . . . ?
N1 C1 C4 C5 -179.8(3) . . . . ?
N2 C4 C5 O1 -177.3(3) . . . . ?
C1 C4 C5 O1 2.8(5) . . . . ?
N2 C4 C5 N3 2.9(4) . . . . ?
C1 C4 C5 N3 -176.9(3) . . . . ?
O1 C5 N3 C6 5.0(6) . . . . ?
C4 C5 N3 C6 -175.3(3) . . . . ?
C5 N3 C6 O2 -5.2(5) . . . . ?
C5 N3 C6 C7 175.0(3) . . . . ?
O2 C6 C7 N5 178.9(3) . . . . ?
N3 C6 C7 N5 -1.2(4) . . . . ?
O2 C6 C7 C8 -2.9(5) . . . . ?
N3 C6 C7 C8 177.0(3) . . . . ?
N5 C7 C8 N4 1.0(5) . . . . ?
C6 C7 C8 N4 -177.1(3) . . . . ?
C7 C8 N4 C9 -0.8(5) . . . . ?
C8 N4 C9 C10 -0.7(5) . . . . ?
N4 C9 C10 N5 2.2(6) . . . . ?
C9 C10 N5 C7 -2.0(5) . . . . ?
C8 C7 N5 C10 0.4(5) . . . . ?
C6 C7 N5 C10 178.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        26.58
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_mgc276
_database_code_depnum_ccdc_archive 'CCDC 1030794'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '([C20 H12 N20 Co] B F4) 2.5(C2 H3 N)'
_chemical_formula_sum            'C200 H156 B8 Co8 F32 N100 O32'
_chemical_formula_weight         704.77

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 '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                   12.4666(16)
_cell_length_b                   29.676(4)
_cell_length_c                   16.9354(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.218(2)
_cell_angle_gamma                90.00
_cell_volume                     6099.4(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7379
_cell_measurement_theta_min      2.163
_cell_measurement_theta_max      25.072

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(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 Kappa Apex II 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            64734
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.35
_reflns_number_total             11134
_reflns_number_gt                7991
_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. 

 Asymmetric unit: 2([Co(imide)2]BF4) 5(CH3CN), hence Z=8 complexes per cell
 
 All non-H in the complexes are ANIS. No disorder within the complexes. 
 C-H...O H-bonds and C...O pi-pi interaction present between adjacent 
 complexes (shortest is 2.92A O7...C20').
 
 1st BF4 is ANIS and well behaved.
 2nd BF4 poor. Modelled as a twirl disorder around B2-F21. Same'd as 1st BF4.
 Disordered atoms were modelled isotropically.
 Attempts to further model this, as a twirl + inversion (0.5,0.3,0.2), did not 
 improve values.
 
 5 CH3CN of crystallisation in the asym unit: 2 full occupancy (N50,N60), 
 4(0.5; N80, N90, N96, N100), 2(0.25; N70, N75), 1(0.3; N110), 1(0.2; N115). 
 Disordered, partial occupancy MeCN's lie in the same region of space: all 
 of them were SAME'd to N50 (full occup). N70 and N75 MeCN share a common
 atom, C70:C76. N90 and N96 share a common atom, C91:C94. N110 and N115
 share a common atom, C111:N115. EXYZ & EADP was used for these. PART 
 instructions used. All MeCN molecules at less than half occupancy were 
 modelled isotropically.

 H atoms were inserted at calculated positions and ride on the attached atom. 
 AFIX 33 was used for some of the partial occupancy MeCN's.

;

_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)+(0.1119P)²+11.8684P] 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         11134
_refine_ls_number_parameters     919
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.084
_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
Co2 Co 0.98327(5) 0.239516(19) 0.38189(4) 0.02345(19) Uani 1 1 d . . .
Co1 Co 0.89009(5) 0.006366(19) 0.72937(4) 0.02132(18) Uani 1 1 d . . .
N3 N 0.8869(3) -0.05700(12) 0.7442(2) 0.0238(8) Uani 1 1 d . . .
N1 N 0.9975(3) 0.00427(12) 0.8314(2) 0.0256(9) Uani 1 1 d . . .
N5 N 0.7766(3) -0.00640(13) 0.6339(2) 0.0244(8) Uani 1 1 d . . .
N4 N 0.6087(4) -0.03622(16) 0.5071(3) 0.0382(11) Uani 1 1 d . . .
N2 N 1.1318(4) -0.01018(16) 0.9846(3) 0.0475(13) Uani 1 1 d . . .
C6 C 0.8110(4) -0.08189(15) 0.6892(3) 0.0257(10) Uani 1 1 d . . .
C5 C 0.9614(4) -0.07527(15) 0.8097(3) 0.0288(11) Uani 1 1 d . . .
C4 C 1.0189(4) -0.03777(15) 0.8620(3) 0.0275(10) Uani 1 1 d . . .
C8 C 0.6619(4) -0.06446(18) 0.5637(3) 0.0338(12) Uani 1 1 d . . .
H8 H 0.6407 -0.0953 0.5610 0.041 Uiso 1 1 calc R . .
C1 C 1.0454(4) 0.03879(16) 0.8764(3) 0.0334(12) Uani 1 1 d . . .
H1 H 1.0338 0.0687 0.8563 0.040 Uiso 1 1 calc R . .
C10 C 0.7237(4) 0.02223(17) 0.5772(3) 0.0281(11) Uani 1 1 d . . .
H10 H 0.7424 0.0533 0.5804 0.034 Uiso 1 1 calc R . .
C7 C 0.7474(4) -0.05031(16) 0.6267(3) 0.0274(10) Uani 1 1 d . . .
C9 C 0.6420(4) 0.00656(19) 0.5142(3) 0.0348(12) Uani 1 1 d . . .
H9 H 0.6076 0.0274 0.4737 0.042 Uiso 1 1 calc R . .
C3 C 1.0845(5) -0.04447(18) 0.9378(3) 0.0385(13) Uani 1 1 d . . .
H3 H 1.0968 -0.0744 0.9579 0.046 Uiso 1 1 calc R . .
C2 C 1.1118(5) 0.03086(18) 0.9524(3) 0.0428(14) Uani 1 1 d . . .
H2 H 1.1449 0.0560 0.9834 0.051 Uiso 1 1 calc R . .
O1 O 0.9821(4) -0.11477(12) 0.8244(2) 0.0477(10) Uani 1 1 d . . .
O2 O 0.7951(3) -0.12201(11) 0.6880(2) 0.0359(8) Uani 1 1 d . . .
N8 N 0.8929(3) 0.06960(12) 0.7122(2) 0.0242(8) Uani 1 1 d . . .
N10 N 0.9988(3) 0.00654(12) 0.6647(2) 0.0232(8) Uani 1 1 d . . .
N6 N 0.7810(3) 0.02152(13) 0.7896(2) 0.0267(9) Uani 1 1 d . . .
N9 N 1.1390(4) 0.01667(15) 0.5598(3) 0.0416(11) Uani 1 1 d . . .
N7 N 0.6357(4) 0.05602(18) 0.8761(3) 0.0483(12) Uani 1 1 d . . .
C16 C 0.9574(4) 0.08572(15) 0.6612(3) 0.0267(10) Uani 1 1 d . . .
C15 C 0.8219(4) 0.09568(16) 0.7449(3) 0.0298(11) Uani 1 1 d . . .
C20 C 1.0506(4) -0.02867(16) 0.6417(3) 0.0299(11) Uani 1 1 d . . .
H20 H 1.0396 -0.0579 0.6612 0.036 Uiso 1 1 calc R . .
C17 C 1.0181(4) 0.04744(16) 0.6358(3) 0.0271(10) Uani 1 1 d . . .
C18 C 1.0884(4) 0.05173(17) 0.5851(3) 0.0343(12) Uani 1 1 d . . .
H18 H 1.1021 0.0810 0.5669 0.041 Uiso 1 1 calc R . .
C14 C 0.7622(4) 0.06634(17) 0.7919(3) 0.0311(11) Uani 1 1 d . . .
C11 C 0.7275(4) -0.00552(18) 0.8296(3) 0.0333(11) Uani 1 1 d . . .
H11 H 0.7396 -0.0371 0.8294 0.040 Uiso 1 1 calc R . .
C13 C 0.6920(5) 0.0832(2) 0.8360(3) 0.0438(14) Uani 1 1 d . . .
H13 H 0.6826 0.1149 0.8384 0.053 Uiso 1 1 calc R . .
C19 C 1.1203(5) -0.02289(18) 0.5897(3) 0.0376(12) Uani 1 1 d . . .
H19 H 1.1565 -0.0486 0.5747 0.045 Uiso 1 1 calc R . .
C12 C 0.6536(5) 0.0122(2) 0.8720(3) 0.0428(14) Uani 1 1 d . . .
H12 H 0.6146 -0.0079 0.8990 0.051 Uiso 1 1 calc R . .
O4 O 0.9637(3) 0.12401(11) 0.6384(2) 0.0374(9) Uani 1 1 d . . .
O3 O 0.8065(3) 0.13560(12) 0.7369(2) 0.0430(9) Uani 1 1 d . . .
N18 N 0.9719(3) 0.17585(12) 0.3787(2) 0.0259(9) Uani 1 1 d . . .
N20 N 1.1255(3) 0.22854(13) 0.4530(2) 0.0273(9) Uani 1 1 d . . .
N13 N 0.9934(3) 0.30280(12) 0.3841(2) 0.0252(9) Uani 1 1 d . . .
N15 N 1.0506(3) 0.24515(12) 0.2907(2) 0.0243(8) Uani 1 1 d . . .
N14 N 1.1425(4) 0.26520(14) 0.1605(2) 0.0318(10) Uani 1 1 d . . .
N11 N 0.9220(3) 0.24789(12) 0.4757(2) 0.0245(8) Uani 1 1 d . . .
N16 N 0.8386(3) 0.23620(12) 0.3104(2) 0.0259(9) Uani 1 1 d . . .
N19 N 1.3215(4) 0.19902(17) 0.5529(3) 0.0451(12) Uani 1 1 d . . .
N12 N 0.8504(4) 0.27086(14) 0.6133(2) 0.0328(10) Uani 1 1 d . . .
N17 N 0.6347(4) 0.21954(16) 0.2071(3) 0.0416(11) Uani 1 1 d . . .
C26 C 1.0448(4) 0.32342(15) 0.3292(3) 0.0252(10) Uani 1 1 d . . .
C30 C 1.0782(4) 0.21223(16) 0.2451(3) 0.0270(10) Uani 1 1 d . . .
H30 H 1.0663 0.1816 0.2568 0.032 Uiso 1 1 calc R . .
C25 C 0.9520(4) 0.32592(15) 0.4422(3) 0.0277(10) Uani 1 1 d . . .
C37 C 1.1454(4) 0.18389(16) 0.4669(3) 0.0314(11) Uani 1 1 d . . .
C27 C 1.0729(4) 0.28816(15) 0.2740(3) 0.0254(10) Uani 1 1 d . . .
C31 C 0.7732(4) 0.27011(16) 0.2778(3) 0.0325(11) Uani 1 1 d . . .
H31 H 0.7956 0.3004 0.2901 0.039 Uiso 1 1 calc R . .
C34 C 0.8029(4) 0.19386(16) 0.2918(3) 0.0292(11) Uani 1 1 d . . .
C24 C 0.9155(4) 0.29179(15) 0.4962(3) 0.0266(10) Uani 1 1 d . . .
C29 C 1.1244(4) 0.22336(16) 0.1807(3) 0.0302(11) Uani 1 1 d . . .
H29 H 1.1441 0.1996 0.1493 0.036 Uiso 1 1 calc R . .
C35 C 0.8785(4) 0.15738(15) 0.3302(3) 0.0300(11) Uani 1 1 d . . .
C32 C 0.6720(5) 0.26099(18) 0.2256(3) 0.0383(12) Uani 1 1 d . . .
H32 H 0.6274 0.2857 0.2021 0.046 Uiso 1 1 calc R . .
C36 C 1.0581(4) 0.15207(16) 0.4251(3) 0.0288(11) Uani 1 1 d . . .
C22 C 0.8553(4) 0.22847(17) 0.5903(3) 0.0315(11) Uani 1 1 d . . .
H22 H 0.8331 0.2055 0.6223 0.038 Uiso 1 1 calc R . .
C39 C 1.2994(5) 0.24268(19) 0.5399(3) 0.0395(13) Uani 1 1 d . . .
H39 H 1.3521 0.2642 0.5658 0.047 Uiso 1 1 calc R . .
C33 C 0.7014(5) 0.18636(17) 0.2407(3) 0.0363(12) Uani 1 1 d . . .
H33 H 0.6780 0.1561 0.2290 0.044 Uiso 1 1 calc R . .
C28 C 1.1183(4) 0.29769(16) 0.2088(3) 0.0307(11) Uani 1 1 d . . .
H28 H 1.1329 0.3282 0.1977 0.037 Uiso 1 1 calc R . .
C21 C 0.8913(4) 0.21597(16) 0.5217(3) 0.0281(10) Uani 1 1 d . . .
H21 H 0.8941 0.1851 0.5076 0.034 Uiso 1 1 calc R . .
C23 C 0.8808(4) 0.30273(17) 0.5659(3) 0.0311(11) Uani 1 1 d . . .
H23 H 0.8782 0.3335 0.5806 0.037 Uiso 1 1 calc R . .
C40 C 1.2016(4) 0.25782(17) 0.4895(3) 0.0308(11) Uani 1 1 d . . .
H40 H 1.1891 0.2892 0.4813 0.037 Uiso 1 1 calc R . .
C38 C 1.2435(5) 0.1702(2) 0.5164(3) 0.0424(13) Uani 1 1 d . . .
H38 H 1.2563 0.1388 0.5250 0.051 Uiso 1 1 calc R . .
O6 O 1.0692(3) 0.36255(10) 0.3247(2) 0.0325(8) Uani 1 1 d . . .
O8 O 1.0664(3) 0.11146(11) 0.4345(2) 0.0386(9) Uani 1 1 d . . .
O5 O 0.9408(3) 0.36589(11) 0.4494(2) 0.0388(9) Uani 1 1 d . . .
O7 O 0.8560(4) 0.11798(12) 0.3166(3) 0.0525(11) Uani 1 1 d . . .
B1 B 0.6597(6) 0.1422(2) 0.4734(4) 0.0496(17) Uani 1 1 d D . .
F11 F 0.5662(4) 0.11873(18) 0.4483(3) 0.0977(17) Uani 1 1 d D . .
F12 F 0.6613(5) 0.1625(2) 0.5469(3) 0.110(2) Uani 1 1 d D . .
F13 F 0.7483(5) 0.11292(17) 0.4868(4) 0.115(2) Uani 1 1 d D . .
F14 F 0.6754(3) 0.17395(14) 0.4192(2) 0.0710(12) Uani 1 1 d D . .
B2 B 0.3177(9) 0.1229(3) 0.0882(5) 0.082(3) Uani 1 1 d D . .
F21 F 0.3221(5) 0.08643(18) 0.0499(4) 0.121(2) Uani 1 1 d D A .
F22 F 0.4006(9) 0.1525(4) 0.0943(8) 0.146(4) Uiso 0.65 1 d PD A 1
F23 F 0.2121(10) 0.1412(4) 0.0524(8) 0.156(4) Uiso 0.65 1 d PD A 1
F24 F 0.2969(10) 0.1121(4) 0.1635(6) 0.151(4) Uiso 0.65 1 d PD A 1
F25 F 0.3970(14) 0.1077(6) 0.1576(9) 0.122(6) Uiso 0.35 1 d PD A 2
F26 F 0.368(2) 0.1499(8) 0.0334(15) 0.200(11) Uiso 0.35 1 d PD A 2
F27 F 0.2807(13) 0.1609(5) 0.1075(10) 0.105(5) Uiso 0.35 1 d PD A 2
N50 N 0.3217(6) 0.2540(3) 0.3492(4) 0.097(3) Uani 1 1 d D . .
C50 C 0.3627(6) 0.2264(3) 0.3249(4) 0.073(3) Uani 1 1 d D . .
C51 C 0.4157(6) 0.1884(3) 0.2938(5) 0.085(3) Uani 1 1 d D . .
H51A H 0.4533 0.1992 0.2526 0.102 Uiso 1 1 calc R . .
H51B H 0.3599 0.1661 0.2697 0.102 Uiso 1 1 calc R . .
H51C H 0.4696 0.1745 0.3385 0.102 Uiso 1 1 calc R . .
N60 N 0.6554(8) 0.1886(2) 0.9007(6) 0.108(3) Uani 1 1 d . . .
C60 C 0.6095(6) 0.2044(3) 0.9424(5) 0.068(2) Uani 1 1 d . . .
C61 C 0.5546(7) 0.2251(4) 0.9979(5) 0.089(3) Uani 1 1 d . . .
H61A H 0.5833 0.2128 1.0524 0.107 Uiso 1 1 calc R . .
H61B H 0.4753 0.2190 0.9811 0.107 Uiso 1 1 calc R . .
H61C H 0.5671 0.2577 0.9985 0.107 Uiso 1 1 calc R . .
N70 N 0.5568(17) 0.0224(5) 0.0406(13) 0.053(5) Uiso 0.25 1 d PD B 1
C70 C 0.5809(9) 0.0559(4) 0.0525(7) 0.042(3) Uiso 0.25 1 d PD B 1
C71 C 0.6421(17) 0.0991(6) 0.0639(14) 0.021(6) Uiso 0.25 1 d PD B 1
H71A H 0.7077 0.0960 0.1082 0.025 Uiso 0.25 1 calc PR B 1
H71B H 0.5947 0.1229 0.0772 0.025 Uiso 0.25 1 calc PR B 1
H71C H 0.6645 0.1069 0.0138 0.025 Uiso 0.25 1 calc PR B 1
N75 N 0.7148(15) 0.1179(6) 0.0910(12) 0.045(5) Uiso 0.25 1 d PD C 2
C75 C 0.6615(17) 0.0907(7) 0.0806(14) 0.024(6) Uiso 0.25 1 d PD C 2
C76 C 0.5809(9) 0.0559(4) 0.0525(7) 0.042(3) Uiso 0.25 1 d PD C 2
H76A H 0.5188 0.0596 0.0785 0.051 Uiso 0.25 1 calc PR C 2
H76B H 0.6147 0.0263 0.0664 0.051 Uiso 0.25 1 calc PR C 2
H76C H 0.5544 0.0582 -0.0065 0.051 Uiso 0.25 1 calc PR C 2
N80 N 0.5316(10) -0.0073(4) 0.6838(8) 0.044(3) Uani 0.50 1 d PD D 2
C80 C 0.4756(8) -0.0322(3) 0.6990(5) 0.030(2) Uani 0.50 1 d PD D 2
C81 C 0.3978(9) -0.0640(4) 0.7219(5) 0.037(3) Uani 0.50 1 d PD D 2
H81A H 0.3565 -0.0795 0.6733 0.045 Uiso 0.50 1 calc PR D 2
H81B H 0.3466 -0.0475 0.7474 0.045 Uiso 0.50 1 calc PR D 2
H81C H 0.4385 -0.0861 0.7602 0.045 Uiso 0.50 1 calc PR D 2
N90 N 0.3142(15) 0.1093(10) 0.6725(13) 0.096(9) Uani 0.50 1 d PD E 2
C90 C 0.3978(10) 0.1110(5) 0.6617(7) 0.047(3) Uani 0.50 1 d PD E 2
C91 C 0.5062(6) 0.1103(3) 0.6419(5) 0.070(2) Uani 0.50 1 d PD E 2
H91A H 0.5033 0.1277 0.5923 0.084 Uiso 0.50 1 calc PR E 2
H91B H 0.5269 0.0791 0.6336 0.084 Uiso 0.50 1 calc PR E 2
H91C H 0.5610 0.1236 0.6867 0.084 Uiso 0.50 1 calc PR E 2
C94 C 0.5062(6) 0.1103(3) 0.6419(5) 0.070(2) Uani 0.50 1 d PD F 1
H94A H 0.4984 0.1266 0.6906 0.084 Uiso 0.50 1 calc PR F 1
H94B H 0.4387 0.1137 0.5994 0.084 Uiso 0.50 1 calc PR F 1
H94C H 0.5688 0.1225 0.6228 0.084 Uiso 0.50 1 calc PR F 1
C95 C 0.5256(18) 0.0617(5) 0.6616(12) 0.092(6) Uani 0.50 1 d PD F 1
N96 N 0.5341(16) 0.0250(6) 0.6794(11) 0.112(7) Uani 0.50 1 d PD F 1
N100 N 0.277(3) 0.1086(12) 0.6979(10) 0.115(9) Uani 0.50 1 d PD G 1
C100 C 0.3030(18) 0.1073(11) 0.7640(11) 0.146(11) Uani 0.50 1 d PD G 1
C101 C 0.3447(15) 0.1064(9) 0.8540(9) 0.095(7) Uani 0.50 1 d PD G 1
H10A H 0.4233 0.1139 0.8677 0.115 Uiso 0.50 1 calc PR G 1
H10B H 0.3340 0.0762 0.8745 0.115 Uiso 0.50 1 calc PR G 1
H10C H 0.3041 0.1285 0.8789 0.115 Uiso 0.50 1 calc PR G 1
N110 N 0.249(2) 0.0000(8) 0.7960(17) 0.074(10) Uiso 0.30 1 d PD H 3
C110 C 0.273(2) 0.0332(7) 0.8174(14) 0.053(6) Uiso 0.30 1 d PD H 3
C111 C 0.331(2) 0.0759(7) 0.8578(15) 0.119(9) Uiso 0.30 1 d PD H 3
H11A H 0.3327 0.0754 0.9159 0.143 Uiso 0.30 1 calc PR H 3
H11B H 0.2910 0.1026 0.8329 0.143 Uiso 0.30 1 calc PR H 3
H11C H 0.4069 0.0769 0.8503 0.143 Uiso 0.30 1 calc PR H 3
N115 N 0.331(2) 0.0759(7) 0.8578(15) 0.119(9) Uiso 0.20 1 d PD I 4
C115 C 0.288(2) 0.0513(9) 0.8201(15) 0.033(6) Uiso 0.20 1 d PD I 4
C116 C 0.236(3) 0.0106(11) 0.783(2) 0.044(10) Uiso 0.20 1 d PD I 4
H11D H 0.2930 -0.0114 0.7790 0.053 Uiso 0.20 1 calc PR I 4
H11E H 0.1913 0.0174 0.7292 0.053 Uiso 0.20 1 calc PR I 4
H11F H 0.1889 -0.0019 0.8170 0.053 Uiso 0.20 1 calc PR I 4


_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
Co2 N13 1.882(4) . ?
Co2 N18 1.895(4) . ?
Co2 N15 1.926(4) . ?
Co2 N11 1.929(4) . ?
Co2 N20 1.930(4) . ?
Co2 N16 1.931(4) . ?
Co1 N3 1.899(4) . ?
Co1 N8 1.900(4) . ?
Co1 N5 1.928(4) . ?
Co1 N10 1.928(4) . ?
Co1 N1 1.930(4) . ?
Co1 N6 1.930(4) . ?
N3 C6 1.380(6) . ?
N3 C5 1.384(6) . ?
N1 C1 1.334(6) . ?
N1 C4 1.354(6) . ?
N5 C10 1.337(6) . ?
N5 C7 1.351(6) . ?
N4 C8 1.331(7) . ?
N4 C9 1.333(7) . ?
N2 C2 1.334(7) . ?
N2 C3 1.341(7) . ?
C6 O2 1.206(5) . ?
C6 C7 1.498(7) . ?
C5 O1 1.214(6) . ?
C5 C4 1.499(7) . ?
C4 C3 1.370(7) . ?
C8 C7 1.389(7) . ?
C8 H8 0.9500 . ?
C1 C2 1.382(7) . ?
C1 H1 0.9500 . ?
C10 C9 1.375(7) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
N8 C15 1.382(6) . ?
N8 C16 1.393(6) . ?
N10 C20 1.332(6) . ?
N10 C17 1.351(6) . ?
N6 C11 1.325(6) . ?
N6 C14 1.353(6) . ?
N9 C19 1.320(7) . ?
N9 C18 1.336(7) . ?
N7 C12 1.324(7) . ?
N7 C13 1.349(8) . ?
C16 O4 1.209(5) . ?
C16 C17 1.483(7) . ?
C15 O3 1.203(6) . ?
C15 C14 1.489(7) . ?
C20 C19 1.382(7) . ?
C20 H20 0.9500 . ?
C17 C18 1.367(7) . ?
C18 H18 0.9500 . ?
C14 C13 1.367(7) . ?
C11 C12 1.394(7) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C12 H12 0.9500 . ?
N18 C36 1.372(6) . ?
N18 C35 1.376(6) . ?
N20 C40 1.330(6) . ?
N20 C37 1.359(6) . ?
N13 C26 1.387(6) . ?
N13 C25 1.391(6) . ?
N15 C30 1.339(6) . ?
N15 C27 1.350(6) . ?
N14 C29 1.321(6) . ?
N14 C28 1.343(6) . ?
N11 C21 1.337(6) . ?
N11 C24 1.356(6) . ?
N16 C31 1.333(6) . ?
N16 C34 1.346(6) . ?
N19 C39 1.332(7) . ?
N19 C38 1.336(7) . ?
N12 C22 1.322(6) . ?
N12 C23 1.351(6) . ?
N17 C32 1.327(7) . ?
N17 C33 1.330(7) . ?
C26 O6 1.207(5) . ?
C26 C27 1.497(6) . ?
C30 C29 1.384(7) . ?
C30 H30 0.9500 . ?
C25 O5 1.204(6) . ?
C25 C24 1.504(6) . ?
C37 C38 1.376(8) . ?
C37 C36 1.492(7) . ?
C27 C28 1.381(6) . ?
C31 C32 1.391(8) . ?
C31 H31 0.9500 . ?
C34 C33 1.378(7) . ?
C34 C35 1.484(7) . ?
C24 C23 1.384(6) . ?
C29 H29 0.9500 . ?
C35 O7 1.212(6) . ?
C32 H32 0.9500 . ?
C36 O8 1.217(6) . ?
C22 C21 1.389(7) . ?
C22 H22 0.9500 . ?
C39 C40 1.393(8) . ?
C39 H39 0.9500 . ?
C33 H33 0.9500 . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C40 H40 0.9500 . ?
C38 H38 0.9500 . ?
B1 F11 1.341(8) . ?
B1 F14 1.360(7) . ?
B1 F12 1.379(8) . ?
B1 F13 1.383(8) . ?
B2 F21 1.270(9) . ?
B2 F27 1.286(13) . ?
B2 F22 1.342(12) . ?
B2 F24 1.396(12) . ?
B2 F23 1.425(12) . ?
B2 F25 1.426(14) . ?
B2 F26 1.472(16) . ?
N50 C50 1.095(9) . ?
C50 C51 1.464(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N60 C60 1.110(9) . ?
C60 C61 1.424(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N70 C70 1.045(13) . ?
C70 C71 1.481(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
N75 C75 1.035(14) . ?
N80 C80 1.086(11) . ?
C80 C81 1.466(11) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
N90 C90 1.100(14) . ?
C90 C91 1.465(12) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C95 N96 1.128(14) . ?
N100 C100 1.094(14) . ?
C100 C101 1.494(15) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
N110 C110 1.069(15) . ?
C110 C111 1.539(15) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C115 C116 1.440(16) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?

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
N13 Co2 N18 179.43(19) . . ?
N13 Co2 N15 83.68(16) . . ?
N18 Co2 N15 96.18(16) . . ?
N13 Co2 N11 83.81(16) . . ?
N18 Co2 N11 96.34(16) . . ?
N15 Co2 N11 167.39(16) . . ?
N13 Co2 N20 96.20(17) . . ?
N18 Co2 N20 84.35(17) . . ?
N15 Co2 N20 90.45(16) . . ?
N11 Co2 N20 89.35(16) . . ?
N13 Co2 N16 96.45(16) . . ?
N18 Co2 N16 83.01(16) . . ?
N15 Co2 N16 91.00(16) . . ?
N11 Co2 N16 91.95(16) . . ?
N20 Co2 N16 167.36(16) . . ?
N3 Co1 N8 178.84(16) . . ?
N3 Co1 N5 83.26(16) . . ?
N8 Co1 N5 95.82(16) . . ?
N3 Co1 N10 96.69(16) . . ?
N8 Co1 N10 82.58(16) . . ?
N5 Co1 N10 90.02(16) . . ?
N3 Co1 N1 83.17(16) . . ?
N8 Co1 N1 97.78(16) . . ?
N5 Co1 N1 166.15(16) . . ?
N10 Co1 N1 94.29(16) . . ?
N3 Co1 N6 97.02(16) . . ?
N8 Co1 N6 83.70(16) . . ?
N5 Co1 N6 91.06(16) . . ?
N10 Co1 N6 166.28(16) . . ?
N1 Co1 N6 87.87(17) . . ?
C6 N3 C5 124.2(4) . . ?
C6 N3 Co1 118.2(3) . . ?
C5 N3 Co1 117.6(3) . . ?
C1 N1 C4 117.8(4) . . ?
C1 N1 Co1 128.0(3) . . ?
C4 N1 Co1 114.1(3) . . ?
C10 N5 C7 118.0(4) . . ?
C10 N5 Co1 128.6(3) . . ?
C7 N5 Co1 113.3(3) . . ?
C8 N4 C9 116.1(4) . . ?
C2 N2 C3 115.8(5) . . ?
O2 C6 N3 128.7(4) . . ?
O2 C6 C7 123.1(4) . . ?
N3 C6 C7 108.2(4) . . ?
O1 C5 N3 128.0(5) . . ?
O1 C5 C4 123.0(4) . . ?
N3 C5 C4 109.0(4) . . ?
N1 C4 C3 121.0(4) . . ?
N1 C4 C5 115.6(4) . . ?
C3 C4 C5 123.3(4) . . ?
N4 C8 C7 122.1(5) . . ?
N4 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N1 C1 C2 119.7(5) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
N5 C10 C9 119.8(5) . . ?
N5 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N5 C7 C8 120.3(4) . . ?
N5 C7 C6 116.9(4) . . ?
C8 C7 C6 122.8(4) . . ?
N4 C9 C10 123.5(5) . . ?
N4 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
N2 C3 C4 122.1(5) . . ?
N2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N2 C2 C1 123.5(5) . . ?
N2 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C15 N8 C16 124.7(4) . . ?
C15 N8 Co1 117.1(3) . . ?
C16 N8 Co1 117.8(3) . . ?
C20 N10 C17 117.4(4) . . ?
C20 N10 Co1 127.9(3) . . ?
C17 N10 Co1 114.5(3) . . ?
C11 N6 C14 118.0(4) . . ?
C11 N6 Co1 128.8(3) . . ?
C14 N6 Co1 113.1(3) . . ?
C19 N9 C18 115.6(5) . . ?
C12 N7 C13 116.5(5) . . ?
O4 C16 N8 127.7(5) . . ?
O4 C16 C17 123.5(5) . . ?
N8 C16 C17 108.8(4) . . ?
O3 C15 N8 127.4(5) . . ?
O3 C15 C14 123.3(5) . . ?
N8 C15 C14 109.3(4) . . ?
N10 C20 C19 120.4(5) . . ?
N10 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N10 C17 C18 120.3(4) . . ?
N10 C17 C16 116.0(4) . . ?
C18 C17 C16 123.7(4) . . ?
N9 C18 C17 123.1(5) . . ?
N9 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N6 C14 C13 120.8(5) . . ?
N6 C14 C15 116.6(4) . . ?
C13 C14 C15 122.6(5) . . ?
N6 C11 C12 120.3(5) . . ?
N6 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
N7 C13 C14 121.9(5) . . ?
N7 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
N9 C19 C20 123.1(5) . . ?
N9 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
N7 C12 C11 122.4(5) . . ?
N7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C36 N18 C35 125.6(4) . . ?
C36 N18 Co2 116.9(3) . . ?
C35 N18 Co2 117.5(3) . . ?
C40 N20 C37 118.3(4) . . ?
C40 N20 Co2 129.5(3) . . ?
C37 N20 Co2 112.2(3) . . ?
C26 N13 C25 124.0(4) . . ?
C26 N13 Co2 117.8(3) . . ?
C25 N13 Co2 118.2(3) . . ?
C30 N15 C27 118.4(4) . . ?
C30 N15 Co2 128.0(3) . . ?
C27 N15 Co2 113.5(3) . . ?
C29 N14 C28 116.2(4) . . ?
C21 N11 C24 119.3(4) . . ?
C21 N11 Co2 127.5(3) . . ?
C24 N11 Co2 113.2(3) . . ?
C31 N16 C34 118.0(4) . . ?
C31 N16 Co2 128.1(3) . . ?
C34 N16 Co2 113.9(3) . . ?
C39 N19 C38 116.4(5) . . ?
C22 N12 C23 116.9(4) . . ?
C32 N17 C33 115.7(5) . . ?
O6 C26 N13 128.9(4) . . ?
O6 C26 C27 122.3(4) . . ?
N13 C26 C27 108.7(4) . . ?
N15 C30 C29 119.3(4) . . ?
N15 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
O5 C25 N13 128.9(4) . . ?
O5 C25 C24 123.0(4) . . ?
N13 C25 C24 108.1(4) . . ?
N20 C37 C38 119.7(5) . . ?
N20 C37 C36 116.8(4) . . ?
C38 C37 C36 123.5(5) . . ?
N15 C27 C28 120.2(4) . . ?
N15 C27 C26 116.1(4) . . ?
C28 C27 C26 123.6(4) . . ?
N16 C31 C32 119.8(5) . . ?
N16 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N16 C34 C33 120.3(5) . . ?
N16 C34 C35 115.8(4) . . ?
C33 C34 C35 123.9(4) . . ?
N11 C24 C23 119.5(4) . . ?
N11 C24 C25 116.5(4) . . ?
C23 C24 C25 123.9(4) . . ?
N14 C29 C30 123.7(4) . . ?
N14 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
O7 C35 N18 128.7(5) . . ?
O7 C35 C34 121.6(5) . . ?
N18 C35 C34 109.7(4) . . ?
N17 C32 C31 123.2(5) . . ?
N17 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O8 C36 N18 128.0(5) . . ?
O8 C36 C37 122.2(5) . . ?
N18 C36 C37 109.7(4) . . ?
N12 C22 C21 123.1(5) . . ?
N12 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N19 C39 C40 122.3(5) . . ?
N19 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
N17 C33 C34 122.9(5) . . ?
N17 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
N14 C28 C27 122.0(4) . . ?
N14 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
N11 C21 C22 119.3(4) . . ?
N11 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N12 C23 C24 121.9(5) . . ?
N12 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
N20 C40 C39 120.4(5) . . ?
N20 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
N19 C38 C37 122.9(5) . . ?
N19 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
F11 B1 F14 113.3(6) . . ?
F11 B1 F12 110.2(6) . . ?
F14 B1 F12 109.5(6) . . ?
F11 B1 F13 109.2(6) . . ?
F14 B1 F13 108.2(6) . . ?
F12 B1 F13 106.3(6) . . ?
F21 B2 F27 159.3(12) . . ?
F21 B2 F22 118.3(10) . . ?
F27 B2 F22 73.9(9) . . ?
F21 B2 F24 108.0(8) . . ?
F27 B2 F24 79.5(9) . . ?
F22 B2 F24 112.4(10) . . ?
F21 B2 F23 104.5(9) . . ?
F27 B2 F23 54.9(9) . . ?
F22 B2 F23 113.8(9) . . ?
F24 B2 F23 97.5(10) . . ?
F21 B2 F25 92.7(9) . . ?
F27 B2 F25 106.8(11) . . ?
F22 B2 F25 76.5(10) . . ?
F24 B2 F25 54.0(8) . . ?
F23 B2 F25 150.6(12) . . ?
F21 B2 F26 93.8(12) . . ?
F27 B2 F26 85.1(12) . . ?
F22 B2 F26 42.3(11) . . ?
F24 B2 F26 153.8(14) . . ?
F23 B2 F26 90.7(13) . . ?
F25 B2 F26 112.1(15) . . ?
N50 C50 C51 178.1(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N60 C60 C61 177.8(11) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N70 C70 C71 164.8(18) . . ?
N80 C80 C81 177.1(13) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N90 C90 C91 175(2) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N100 C100 C101 177(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N110 C110 C111 168(3) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_mgc392
_database_code_depnum_ccdc_archive 'CCDC 1030796'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Cu1 N10 O4'
_chemical_formula_sum            'C20 H12 Cu1 N10 O4'
_chemical_formula_weight         519.95

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'
Cu Cu 0.3201 1.2651 '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                   8.8489(4)
_cell_length_b                   27.4492(14)
_cell_length_c                   8.5398(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.340(2)
_cell_angle_gamma                90.00
_cell_volume                     2072.55(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.303
_cell_measurement_theta_max      26.382

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(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 Kappa Apex II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27699
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26.38
_reflns_number_total             4233
_reflns_number_gt                3908
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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. 

 [Cu(II)(Limide)2]. Entire molecule in the asym unit. One imide slightly
 different from the other. Cu makes 2 long (trans) bonds to one imide.
 No H bonds suggested by HTAB. Pair of C11-H11...O1' and C12-H12...O1' 
 bifurcated C-H...O H-bonds present between pairs of adjacent molecules
 (C11...O1' 2.98A; C12...O1 3.06A). All non-H anis. All H calc and ride. 
 No disorder. No solvent at all.

;

_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)+(0.0146P)²+4.0063P] 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         4233
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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
Cu1 Cu 0.78024(3) 0.620718(10) 0.91154(3) 0.01340(9) Uani 1 1 d . . .
N1 N 0.5431(2) 0.63305(7) 1.0069(2) 0.0140(4) Uani 1 1 d . . .
C1 C 0.4358(3) 0.60377(9) 1.0586(3) 0.0160(5) Uani 1 1 d . . .
H1 H 0.4500 0.5695 1.0549 0.019 Uiso 1 1 calc R . .
C2 C 0.3037(3) 0.62234(10) 1.1178(3) 0.0194(5) Uani 1 1 d . . .
H2 H 0.2293 0.6003 1.1522 0.023 Uiso 1 1 calc R . .
N2 N 0.2777(3) 0.67008(8) 1.1281(3) 0.0223(5) Uani 1 1 d . . .
C3 C 0.3854(3) 0.69958(10) 1.0745(3) 0.0206(5) Uani 1 1 d . . .
H3 H 0.3709 0.7338 1.0784 0.025 Uiso 1 1 calc R . .
C4 C 0.5173(3) 0.68133(9) 1.0135(3) 0.0156(5) Uani 1 1 d . . .
C5 C 0.6342(3) 0.71553(9) 0.9514(3) 0.0168(5) Uani 1 1 d . . .
O1 O 0.6001(2) 0.75825(6) 0.9307(2) 0.0248(4) Uani 1 1 d . . .
N3 N 0.7692(2) 0.69319(7) 0.9194(2) 0.0149(4) Uani 1 1 d . . .
C6 C 0.8930(3) 0.72138(9) 0.8879(3) 0.0182(5) Uani 1 1 d . . .
O2 O 0.9096(2) 0.76495(7) 0.9118(2) 0.0273(4) Uani 1 1 d . . .
C7 C 1.0205(3) 0.69290(9) 0.8191(3) 0.0176(5) Uani 1 1 d . . .
C8 C 1.1435(3) 0.71686(10) 0.7578(3) 0.0238(6) Uani 1 1 d . . .
H8 H 1.1453 0.7515 0.7584 0.029 Uiso 1 1 calc R . .
N4 N 1.2592(3) 0.69273(9) 0.6981(3) 0.0267(5) Uani 1 1 d . . .
C9 C 1.2506(3) 0.64401(10) 0.7029(3) 0.0224(6) Uani 1 1 d . . .
H9 H 1.3314 0.6254 0.6640 0.027 Uiso 1 1 calc R . .
C10 C 1.1279(3) 0.61970(10) 0.7627(3) 0.0185(5) Uani 1 1 d . . .
H10 H 1.1265 0.5851 0.7632 0.022 Uiso 1 1 calc R . .
N5 N 1.0122(2) 0.64420(8) 0.8194(2) 0.0160(4) Uani 1 1 d . . .
N11 N 0.6931(2) 0.61139(7) 0.6858(2) 0.0146(4) Uani 1 1 d . . .
C11 C 0.6541(3) 0.64438(9) 0.5776(3) 0.0182(5) Uani 1 1 d . . .
H11 H 0.6597 0.6781 0.6030 0.022 Uiso 1 1 calc R . .
C12 C 0.6051(3) 0.63014(10) 0.4277(3) 0.0219(6) Uani 1 1 d . . .
H12 H 0.5774 0.6546 0.3531 0.026 Uiso 1 1 calc R . .
N12 N 0.5954(3) 0.58343(9) 0.3846(3) 0.0236(5) Uani 1 1 d . . .
C13 C 0.6332(3) 0.55051(10) 0.4956(3) 0.0203(5) Uani 1 1 d . . .
H13 H 0.6264 0.5169 0.4704 0.024 Uiso 1 1 calc R . .
C14 C 0.6818(3) 0.56400(9) 0.6459(3) 0.0153(5) Uani 1 1 d . . .
C15 C 0.7267(3) 0.52715(9) 0.7698(3) 0.0168(5) Uani 1 1 d . . .
O11 O 0.7128(2) 0.48374(7) 0.7417(2) 0.0264(4) Uani 1 1 d . . .
N13 N 0.7817(2) 0.54953(7) 0.9040(2) 0.0146(4) Uani 1 1 d . . .
C16 C 0.8309(3) 0.52429(9) 1.0346(3) 0.0164(5) Uani 1 1 d . . .
O12 O 0.8324(2) 0.48040(7) 1.0569(2) 0.0244(4) Uani 1 1 d . . .
C17 C 0.8879(3) 0.55868(9) 1.1619(3) 0.0153(5) Uani 1 1 d . . .
C18 C 0.9469(3) 0.54286(10) 1.3057(3) 0.0200(5) Uani 1 1 d . . .
H18 H 0.9545 0.5088 1.3248 0.024 Uiso 1 1 calc R . .
N14 N 0.9939(3) 0.57377(9) 1.4190(3) 0.0230(5) Uani 1 1 d . . .
C19 C 0.9819(3) 0.62108(10) 1.3845(3) 0.0211(6) Uani 1 1 d . . .
H19 H 1.0140 0.6442 1.4616 0.025 Uiso 1 1 calc R . .
C20 C 0.9244(3) 0.63783(10) 1.2405(3) 0.0187(5) Uani 1 1 d . . .
H20 H 0.9190 0.6719 1.2210 0.022 Uiso 1 1 calc R . .
N15 N 0.8772(2) 0.60677(8) 1.1303(2) 0.0151(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
Cu1 N13 1.955(2) . ?
Cu1 N3 1.993(2) . ?
Cu1 N15 2.059(2) . ?
Cu1 N11 2.063(2) . ?
Cu1 N1 2.306(2) . ?
Cu1 N5 2.320(2) . ?
N1 C1 1.333(3) . ?
N1 C4 1.346(3) . ?
C1 C2 1.390(4) . ?
C1 H1 0.9500 . ?
C2 N2 1.334(3) . ?
C2 H2 0.9500 . ?
N2 C3 1.345(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.509(3) . ?
C5 O1 1.222(3) . ?
C5 N3 1.380(3) . ?
N3 C6 1.376(3) . ?
C6 O2 1.221(3) . ?
C6 C7 1.511(4) . ?
C7 N5 1.339(3) . ?
C7 C8 1.392(4) . ?
C8 N4 1.338(4) . ?
C8 H8 0.9500 . ?
N4 C9 1.340(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 N5 1.332(3) . ?
C10 H10 0.9500 . ?
N11 C11 1.329(3) . ?
N11 C14 1.347(3) . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 N12 1.336(4) . ?
C12 H12 0.9500 . ?
N12 C13 1.342(4) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.506(3) . ?
C15 O11 1.221(3) . ?
C15 N13 1.372(3) . ?
N13 C16 1.369(3) . ?
C16 O12 1.220(3) . ?
C16 C17 1.511(4) . ?
C17 N15 1.350(3) . ?
C17 C18 1.385(4) . ?
C18 N14 1.340(4) . ?
C18 H18 0.9500 . ?
N14 C19 1.335(4) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 N15 1.325(3) . ?
C20 H20 0.9500 . ?

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
N13 Cu1 N3 177.56(9) . . ?
N13 Cu1 N15 80.86(8) . . ?
N3 Cu1 N15 100.03(8) . . ?
N13 Cu1 N11 81.24(8) . . ?
N3 Cu1 N11 97.96(8) . . ?
N15 Cu1 N11 161.91(8) . . ?
N13 Cu1 N1 99.53(8) . . ?
N3 Cu1 N1 78.18(8) . . ?
N15 Cu1 N1 93.35(8) . . ?
N11 Cu1 N1 92.15(8) . . ?
N13 Cu1 N5 105.04(8) . . ?
N3 Cu1 N5 77.25(8) . . ?
N15 Cu1 N5 91.02(8) . . ?
N11 Cu1 N5 91.11(8) . . ?
N1 Cu1 N5 155.43(7) . . ?
C1 N1 C4 117.1(2) . . ?
C1 N1 Cu1 134.36(17) . . ?
C4 N1 Cu1 108.54(16) . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C1 122.3(2) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 N2 C3 116.3(2) . . ?
N2 C3 C4 121.8(2) . . ?
N2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C4 C3 121.1(2) . . ?
N1 C4 C5 118.5(2) . . ?
C3 C4 C5 120.3(2) . . ?
O1 C5 N3 127.4(2) . . ?
O1 C5 C4 118.7(2) . . ?
N3 C5 C4 113.9(2) . . ?
C6 N3 C5 119.4(2) . . ?
C6 N3 Cu1 120.93(17) . . ?
C5 N3 Cu1 119.61(16) . . ?
O2 C6 N3 127.5(2) . . ?
O2 C6 C7 119.0(2) . . ?
N3 C6 C7 113.4(2) . . ?
N5 C7 C8 121.1(2) . . ?
N5 C7 C6 118.3(2) . . ?
C8 C7 C6 120.6(2) . . ?
N4 C8 C7 122.1(3) . . ?
N4 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 N4 C9 115.9(2) . . ?
N4 C9 C10 122.5(3) . . ?
N4 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
N5 C10 C9 121.0(2) . . ?
N5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 N5 C7 117.4(2) . . ?
C10 N5 Cu1 133.37(17) . . ?
C7 N5 Cu1 109.08(17) . . ?
C11 N11 C14 117.9(2) . . ?
C11 N11 Cu1 129.90(18) . . ?
C14 N11 Cu1 112.16(16) . . ?
N11 C11 C12 120.7(2) . . ?
N11 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N12 C12 C11 122.5(2) . . ?
N12 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 N12 C13 116.1(2) . . ?
N12 C13 C14 122.2(2) . . ?
N12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N11 C14 C13 120.6(2) . . ?
N11 C14 C15 117.2(2) . . ?
C13 C14 C15 122.3(2) . . ?
O11 C15 N13 129.1(2) . . ?
O11 C15 C14 119.7(2) . . ?
N13 C15 C14 111.1(2) . . ?
C16 N13 C15 123.0(2) . . ?
C16 N13 Cu1 118.76(17) . . ?
C15 N13 Cu1 118.22(16) . . ?
O12 C16 N13 128.9(2) . . ?
O12 C16 C17 120.2(2) . . ?
N13 C16 C17 110.8(2) . . ?
N15 C17 C18 120.3(2) . . ?
N15 C17 C16 116.6(2) . . ?
C18 C17 C16 123.0(2) . . ?
N14 C18 C17 122.4(2) . . ?
N14 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C19 N14 C18 115.9(2) . . ?
N14 C19 C20 122.7(2) . . ?
N14 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
N15 C20 C19 120.6(2) . . ?
N15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 N15 C17 118.0(2) . . ?
C20 N15 Cu1 129.25(18) . . ?
C17 N15 Cu1 112.75(17) . . ?

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




N13 Cu1 N1 C1 5.7(2) . . . . ?
N3 Cu1 N1 C1 -175.2(2) . . . . ?
N15 Cu1 N1 C1 -75.6(2) . . . . ?
N11 Cu1 N1 C1 87.2(2) . . . . ?
N5 Cu1 N1 C1 -175.4(2) . . . . ?
N13 Cu1 N1 C4 -177.05(16) . . . . ?
N3 Cu1 N1 C4 2.11(16) . . . . ?
N15 Cu1 N1 C4 101.66(16) . . . . ?
N11 Cu1 N1 C4 -95.58(16) . . . . ?
N5 Cu1 N1 C4 1.8(3) . . . . ?
C4 N1 C1 C2 -0.5(4) . . . . ?
Cu1 N1 C1 C2 176.61(18) . . . . ?
N1 C1 C2 N2 -0.9(4) . . . . ?
C1 C2 N2 C3 1.4(4) . . . . ?
C2 N2 C3 C4 -0.8(4) . . . . ?
C1 N1 C4 C3 1.1(4) . . . . ?
Cu1 N1 C4 C3 -176.7(2) . . . . ?
C1 N1 C4 C5 -178.2(2) . . . . ?
Cu1 N1 C4 C5 4.0(3) . . . . ?
N2 C3 C4 N1 -0.5(4) . . . . ?
N2 C3 C4 C5 178.8(2) . . . . ?
N1 C4 C5 O1 166.9(2) . . . . ?
C3 C4 C5 O1 -12.4(4) . . . . ?
N1 C4 C5 N3 -11.0(3) . . . . ?
C3 C4 C5 N3 169.7(2) . . . . ?
O1 C5 N3 C6 13.3(4) . . . . ?
C4 C5 N3 C6 -169.0(2) . . . . ?
O1 C5 N3 Cu1 -164.4(2) . . . . ?
C4 C5 N3 Cu1 13.3(3) . . . . ?
N15 Cu1 N3 C6 82.31(19) . . . . ?
N11 Cu1 N3 C6 -95.80(19) . . . . ?
N1 Cu1 N3 C6 173.7(2) . . . . ?
N5 Cu1 N3 C6 -6.46(18) . . . . ?
N15 Cu1 N3 C5 -100.01(18) . . . . ?
N11 Cu1 N3 C5 81.89(19) . . . . ?
N1 Cu1 N3 C5 -8.66(18) . . . . ?
N5 Cu1 N3 C5 171.22(19) . . . . ?
C5 N3 C6 O2 14.7(4) . . . . ?
Cu1 N3 C6 O2 -167.6(2) . . . . ?
C5 N3 C6 C7 -166.7(2) . . . . ?
Cu1 N3 C6 C7 11.0(3) . . . . ?
O2 C6 C7 N5 168.3(2) . . . . ?
N3 C6 C7 N5 -10.5(3) . . . . ?
O2 C6 C7 C8 -11.4(4) . . . . ?
N3 C6 C7 C8 169.8(2) . . . . ?
N5 C7 C8 N4 -0.7(4) . . . . ?
C6 C7 C8 N4 179.0(2) . . . . ?
C7 C8 N4 C9 -0.9(4) . . . . ?
C8 N4 C9 C10 1.4(4) . . . . ?
N4 C9 C10 N5 -0.3(4) . . . . ?
C9 C10 N5 C7 -1.3(4) . . . . ?
C9 C10 N5 Cu1 174.56(18) . . . . ?
C8 C7 N5 C10 1.8(4) . . . . ?
C6 C7 N5 C10 -177.9(2) . . . . ?
C8 C7 N5 Cu1 -175.0(2) . . . . ?
C6 C7 N5 Cu1 5.3(3) . . . . ?
N13 Cu1 N5 C10 3.3(2) . . . . ?
N3 Cu1 N5 C10 -175.8(2) . . . . ?
N15 Cu1 N5 C10 84.1(2) . . . . ?
N11 Cu1 N5 C10 -77.9(2) . . . . ?
N1 Cu1 N5 C10 -175.5(2) . . . . ?
N13 Cu1 N5 C7 179.40(16) . . . . ?
N3 Cu1 N5 C7 0.27(16) . . . . ?
N15 Cu1 N5 C7 -99.79(17) . . . . ?
N11 Cu1 N5 C7 98.18(17) . . . . ?
N1 Cu1 N5 C7 0.6(3) . . . . ?
N13 Cu1 N11 C11 -177.7(2) . . . . ?
N3 Cu1 N11 C11 4.7(2) . . . . ?
N15 Cu1 N11 C11 -169.3(2) . . . . ?
N1 Cu1 N11 C11 83.0(2) . . . . ?
N5 Cu1 N11 C11 -72.6(2) . . . . ?
N13 Cu1 N11 C14 -0.47(17) . . . . ?
N3 Cu1 N11 C14 -178.13(17) . . . . ?
N15 Cu1 N11 C14 7.9(4) . . . . ?
N1 Cu1 N11 C14 -99.78(17) . . . . ?
N5 Cu1 N11 C14 104.58(17) . . . . ?
C14 N11 C11 C12 -0.8(4) . . . . ?
Cu1 N11 C11 C12 176.25(19) . . . . ?
N11 C11 C12 N12 -0.4(4) . . . . ?
C11 C12 N12 C13 1.2(4) . . . . ?
C12 N12 C13 C14 -1.0(4) . . . . ?
C11 N11 C14 C13 1.1(4) . . . . ?
Cu1 N11 C14 C13 -176.51(19) . . . . ?
C11 N11 C14 C15 179.9(2) . . . . ?
Cu1 N11 C14 C15 2.4(3) . . . . ?
N12 C13 C14 N11 -0.1(4) . . . . ?
N12 C13 C14 C15 -178.9(2) . . . . ?
N11 C14 C15 O11 177.1(2) . . . . ?
C13 C14 C15 O11 -4.1(4) . . . . ?
N11 C14 C15 N13 -3.6(3) . . . . ?
C13 C14 C15 N13 175.2(2) . . . . ?
O11 C15 N13 C16 -0.6(4) . . . . ?
C14 C15 N13 C16 -179.8(2) . . . . ?
O11 C15 N13 Cu1 -177.6(2) . . . . ?
C14 C15 N13 Cu1 3.2(3) . . . . ?
N15 Cu1 N13 C16 3.83(18) . . . . ?
N11 Cu1 N13 C16 -178.79(19) . . . . ?
N1 Cu1 N13 C16 -88.06(18) . . . . ?
N5 Cu1 N13 C16 92.42(18) . . . . ?
N15 Cu1 N13 C15 -179.07(19) . . . . ?
N11 Cu1 N13 C15 -1.68(18) . . . . ?
N1 Cu1 N13 C15 89.04(18) . . . . ?
N5 Cu1 N13 C15 -90.47(18) . . . . ?
C15 N13 C16 O12 -1.6(4) . . . . ?
Cu1 N13 C16 O12 175.4(2) . . . . ?
C15 N13 C16 C17 178.8(2) . . . . ?
Cu1 N13 C16 C17 -4.2(3) . . . . ?
O12 C16 C17 N15 -177.6(2) . . . . ?
N13 C16 C17 N15 2.0(3) . . . . ?
O12 C16 C17 C18 1.6(4) . . . . ?
N13 C16 C17 C18 -178.7(2) . . . . ?
N15 C17 C18 N14 0.8(4) . . . . ?
C16 C17 C18 N14 -178.4(2) . . . . ?
C17 C18 N14 C19 -0.7(4) . . . . ?
C18 N14 C19 C20 0.0(4) . . . . ?
N14 C19 C20 N15 0.6(4) . . . . ?
C19 C20 N15 C17 -0.5(4) . . . . ?
C19 C20 N15 Cu1 177.38(18) . . . . ?
C18 C17 N15 C20 -0.1(3) . . . . ?
C16 C17 N15 C20 179.1(2) . . . . ?
C18 C17 N15 Cu1 -178.37(19) . . . . ?
C16 C17 N15 Cu1 0.9(3) . . . . ?
N13 Cu1 N15 C20 179.6(2) . . . . ?
N3 Cu1 N15 C20 -2.7(2) . . . . ?
N11 Cu1 N15 C20 171.2(2) . . . . ?
N1 Cu1 N15 C20 -81.3(2) . . . . ?
N5 Cu1 N15 C20 74.5(2) . . . . ?
N13 Cu1 N15 C17 -2.42(17) . . . . ?
N3 Cu1 N15 C17 175.28(16) . . . . ?
N11 Cu1 N15 C17 -10.8(4) . . . . ?
N1 Cu1 N15 C17 96.70(17) . . . . ?
N5 Cu1 N15 C17 -107.49(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_mgc566
_database_code_depnum_ccdc_archive 'CCDC 1030797'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 B0 Cu F3 N5 O7 Si0.50'
_chemical_formula_weight         452.86

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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   6.5429(7)
_cell_length_b                   8.1489(8)
_cell_length_c                   15.3462(15)
_cell_angle_alpha                81.295(5)
_cell_angle_beta                 85.364(6)
_cell_angle_gamma                87.999(6)
_cell_volume                     805.94(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    89(2)
_cell_measurement_reflns_used    8385
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      89(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 Kappa Apex II 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            32685
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.48
_reflns_number_total             3314
_reflns_number_gt                3067
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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+4.6813P] 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         3314
_refine_ls_number_parameters     268
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.223
_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
Cu1 Cu 0.73603(9) 0.53508(7) 0.77223(3) 0.01953(17) Uani 1 1 d . . .
O11 O 0.7225(7) 0.6257(5) 0.6477(2) 0.0359(10) Uani 1 1 d D . .
H11X H 0.610(5) 0.648(7) 0.623(4) 0.043 Uiso 1 1 d D . .
H11Y H 0.816(6) 0.681(7) 0.617(3) 0.043 Uiso 1 1 d D . .
O12 O 1.0728(6) 0.4489(4) 0.7381(2) 0.0255(8) Uani 1 1 d D . .
H12X H 1.092(8) 0.458(7) 0.6819(13) 0.031 Uiso 1 1 d D . .
H12Y H 1.159(7) 0.510(6) 0.755(3) 0.031 Uiso 1 1 d D . .
N1 N 0.6107(6) 0.3171(4) 0.7647(2) 0.0177(8) Uani 1 1 d . . .
C1 C 0.5688(7) 0.2521(5) 0.6933(3) 0.0200(9) Uani 1 1 d . . .
H1 H 0.5995 0.3121 0.6359 0.024 Uiso 1 1 calc R . .
C2 C 0.4805(7) 0.0972(5) 0.7027(3) 0.0189(9) Uani 1 1 d . . .
H2 H 0.4533 0.0529 0.6511 0.023 Uiso 1 1 calc R . .
N2 N 0.4328(6) 0.0090(4) 0.7813(2) 0.0169(8) Uani 1 1 d . . .
C3 C 0.4743(7) 0.0749(5) 0.8530(3) 0.0157(9) Uani 1 1 d . . .
H3 H 0.4402 0.0155 0.9102 0.019 Uiso 1 1 calc R . .
C4 C 0.5661(7) 0.2283(5) 0.8448(3) 0.0155(9) Uani 1 1 d . . .
C5 C 0.6272(7) 0.3003(5) 0.9243(3) 0.0145(8) Uani 1 1 d . . .
O1 O 0.5955(5) 0.2258(4) 0.99884(19) 0.0191(7) Uani 1 1 d . . .
N3 N 0.7172(6) 0.4499(4) 0.8974(2) 0.0160(8) Uani 1 1 d . . .
C6 C 0.7735(7) 0.5517(5) 0.9535(3) 0.0154(9) Uani 1 1 d . . .
O2 O 0.7710(5) 0.5272(4) 1.03400(19) 0.0177(7) Uani 1 1 d . . .
C7 C 0.8473(6) 0.7145(5) 0.9023(3) 0.0140(8) Uani 1 1 d . . .
C8 C 0.9174(7) 0.8401(5) 0.9430(3) 0.0170(9) Uani 1 1 d . . .
H8 H 0.9222 0.8225 1.0054 0.020 Uiso 1 1 calc R . .
N4 N 0.9785(6) 0.9852(5) 0.8973(2) 0.0185(8) Uani 1 1 d . . .
C9 C 0.9711(6) 1.0021(5) 0.8095(3) 0.0153(9) Uani 1 1 d . . .
H9 H 1.0147 1.1032 0.7748 0.018 Uiso 1 1 calc R . .
C10 C 0.9022(7) 0.8781(5) 0.7669(3) 0.0160(9) Uani 1 1 d . . .
H10 H 0.8988 0.8952 0.7044 0.019 Uiso 1 1 calc R . .
N5 N 0.8408(6) 0.7348(4) 0.8142(2) 0.0151(7) Uani 1 1 d . . .
Si1 Si 0.0000 1.0000 0.5000 0.0232(4) Uani 1 2 d S . .
F11 F 0.0280(5) 0.8127(3) 0.56432(19) 0.0348(8) Uani 1 1 d . . .
F12 F 0.0305(6) 1.0960(4) 0.58691(19) 0.0421(9) Uani 1 1 d . . .
F13 F 0.2520(5) 1.0053(5) 0.4747(3) 0.0551(10) Uani 1 1 d . . .
O31 O 0.3563(5) 0.6517(4) 0.8027(2) 0.0191(7) Uani 1 1 d D . .
H31X H 0.363(8) 0.757(2) 0.796(3) 0.023 Uiso 1 1 d D . .
H31Y H 0.340(8) 0.610(5) 0.8568(16) 0.023 Uiso 1 1 d D . .
O41 O 0.1382(9) 0.4186(5) 0.5598(3) 0.0570(15) Uani 1 1 d D . .
H41X H 0.052(6) 0.340(5) 0.569(5) 0.068 Uiso 1 1 d D . .
H41Y H 0.2423 0.3635 0.5376 0.068 Uiso 1 1 d D . .
O51 O 0.4387(8) 0.6841(11) 0.5345(3) 0.086(2) Uani 1 1 d D . .
H51X H 0.408(14) 0.771(7) 0.556(7) 0.104 Uiso 1 1 d D . .
H51Y H 0.335(10) 0.624(9) 0.540(7) 0.104 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
Cu1 N3 1.936(4) . ?
Cu1 O11 1.949(3) . ?
Cu1 N5 2.000(4) . ?
Cu1 N1 2.005(4) . ?
Cu1 O12 2.332(4) . ?
O11 H11X 0.85(2) . ?
O11 H11Y 0.84(2) . ?
O12 H12X 0.855(19) . ?
O12 H12Y 0.846(19) . ?
N1 C1 1.339(6) . ?
N1 C4 1.344(5) . ?
C1 C2 1.389(6) . ?
C1 H1 0.9500 . ?
C2 N2 1.327(6) . ?
C2 H2 0.9500 . ?
N2 C3 1.345(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.518(6) . ?
C5 O1 1.216(5) . ?
C5 N3 1.365(5) . ?
N3 C6 1.362(5) . ?
C6 O2 1.220(5) . ?
C6 C7 1.509(6) . ?
C7 N5 1.340(5) . ?
C7 C8 1.386(6) . ?
C8 N4 1.337(6) . ?
C8 H8 0.9500 . ?
N4 C9 1.338(6) . ?
C9 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C10 N5 1.335(5) . ?
C10 H10 0.9500 . ?
Si1 F13 1.664(3) 2_576 ?
Si1 F13 1.664(3) . ?
Si1 F12 1.673(3) 2_576 ?
Si1 F12 1.673(3) . ?
Si1 F11 1.700(3) 2_576 ?
Si1 F11 1.700(3) . ?
O31 H31X 0.847(19) . ?
O31 H31Y 0.848(19) . ?
O41 H41X 0.85(2) . ?
O41 H41Y 0.8765 . ?
O51 H51X 0.84(2) . ?
O51 H51Y 0.84(2) . ?

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 Cu1 O11 173.67(18) . . ?
N3 Cu1 N5 82.51(15) . . ?
O11 Cu1 N5 98.65(15) . . ?
N3 Cu1 N1 82.45(15) . . ?
O11 Cu1 N1 95.97(15) . . ?
N5 Cu1 N1 164.64(15) . . ?
N3 Cu1 O12 98.16(14) . . ?
O11 Cu1 O12 88.08(16) . . ?
N5 Cu1 O12 89.67(13) . . ?
N1 Cu1 O12 95.51(14) . . ?
Cu1 O11 H11X 123(4) . . ?
Cu1 O11 H11Y 124(4) . . ?
H11X O11 H11Y 108(4) . . ?
Cu1 O12 H12X 108(4) . . ?
Cu1 O12 H12Y 112(4) . . ?
H12X O12 H12Y 107(4) . . ?
C1 N1 C4 118.3(4) . . ?
C1 N1 Cu1 129.4(3) . . ?
C4 N1 Cu1 112.3(3) . . ?
N1 C1 C2 120.3(4) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
N2 C2 C1 122.2(4) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 N2 C3 117.4(4) . . ?
N2 C3 C4 121.2(4) . . ?
N2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C4 C3 120.7(4) . . ?
N1 C4 C5 117.1(4) . . ?
C3 C4 C5 122.2(4) . . ?
O1 C5 N3 129.1(4) . . ?
O1 C5 C4 121.0(4) . . ?
N3 C5 C4 109.9(3) . . ?
C6 N3 C5 124.0(4) . . ?
C6 N3 Cu1 117.5(3) . . ?
C5 N3 Cu1 118.0(3) . . ?
O2 C6 N3 129.4(4) . . ?
O2 C6 C7 120.2(4) . . ?
N3 C6 C7 110.4(4) . . ?
N5 C7 C8 120.4(4) . . ?
N5 C7 C6 117.1(4) . . ?
C8 C7 C6 122.5(4) . . ?
N4 C8 C7 122.2(4) . . ?
N4 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 N4 C9 116.3(4) . . ?
N4 C9 C10 122.8(4) . . ?
N4 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
N5 C10 C9 119.6(4) . . ?
N5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 N5 C7 118.8(4) . . ?
C10 N5 Cu1 128.8(3) . . ?
C7 N5 Cu1 112.4(3) . . ?
F13 Si1 F13 179.999(1) 2_576 . ?
F13 Si1 F12 89.50(19) 2_576 2_576 ?
F13 Si1 F12 90.50(19) . 2_576 ?
F13 Si1 F12 90.50(19) 2_576 . ?
F13 Si1 F12 89.50(19) . . ?
F12 Si1 F12 180.0(3) 2_576 . ?
F13 Si1 F11 90.25(18) 2_576 2_576 ?
F13 Si1 F11 89.75(18) . 2_576 ?
F12 Si1 F11 90.04(14) 2_576 2_576 ?
F12 Si1 F11 89.96(14) . 2_576 ?
F13 Si1 F11 89.75(18) 2_576 . ?
F13 Si1 F11 90.25(18) . . ?
F12 Si1 F11 89.96(14) 2_576 . ?
F12 Si1 F11 90.04(14) . . ?
F11 Si1 F11 180.00(17) 2_576 . ?
H31X O31 H31Y 111(4) . . ?
H41X O41 H41Y 98.1 . . ?
H51X O51 H51Y 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
N3 Cu1 N1 C1 -176.2(4) . . . . ?
O11 Cu1 N1 C1 10.0(4) . . . . ?
N5 Cu1 N1 C1 172.1(5) . . . . ?
O12 Cu1 N1 C1 -78.6(4) . . . . ?
N3 Cu1 N1 C4 3.5(3) . . . . ?
O11 Cu1 N1 C4 -170.3(3) . . . . ?
N5 Cu1 N1 C4 -8.2(8) . . . . ?
O12 Cu1 N1 C4 101.1(3) . . . . ?
C4 N1 C1 C2 0.4(7) . . . . ?
Cu1 N1 C1 C2 -180.0(3) . . . . ?
N1 C1 C2 N2 0.6(7) . . . . ?
C1 C2 N2 C3 -0.3(7) . . . . ?
C2 N2 C3 C4 -0.9(6) . . . . ?
C1 N1 C4 C3 -1.6(6) . . . . ?
Cu1 N1 C4 C3 178.7(3) . . . . ?
C1 N1 C4 C5 176.3(4) . . . . ?
Cu1 N1 C4 C5 -3.4(5) . . . . ?
N2 C3 C4 N1 1.9(7) . . . . ?
N2 C3 C4 C5 -175.9(4) . . . . ?
N1 C4 C5 O1 -178.7(4) . . . . ?
C3 C4 C5 O1 -0.8(7) . . . . ?
N1 C4 C5 N3 1.0(5) . . . . ?
C3 C4 C5 N3 178.8(4) . . . . ?
O1 C5 N3 C6 -6.0(7) . . . . ?
C4 C5 N3 C6 174.4(4) . . . . ?
O1 C5 N3 Cu1 -178.3(4) . . . . ?
C4 C5 N3 Cu1 2.1(5) . . . . ?
O11 Cu1 N3 C6 -100.1(15) . . . . ?
N5 Cu1 N3 C6 1.0(3) . . . . ?
N1 Cu1 N3 C6 -175.9(3) . . . . ?
O12 Cu1 N3 C6 89.5(3) . . . . ?
O11 Cu1 N3 C5 72.7(15) . . . . ?
N5 Cu1 N3 C5 173.7(3) . . . . ?
N1 Cu1 N3 C5 -3.2(3) . . . . ?
O12 Cu1 N3 C5 -97.7(3) . . . . ?
C5 N3 C6 O2 6.1(7) . . . . ?
Cu1 N3 C6 O2 178.4(4) . . . . ?
C5 N3 C6 C7 -174.0(4) . . . . ?
Cu1 N3 C6 C7 -1.7(5) . . . . ?
O2 C6 C7 N5 -178.3(4) . . . . ?
N3 C6 C7 N5 1.8(6) . . . . ?
O2 C6 C7 C8 1.1(7) . . . . ?
N3 C6 C7 C8 -178.8(4) . . . . ?
N5 C7 C8 N4 0.7(7) . . . . ?
C6 C7 C8 N4 -178.6(4) . . . . ?
C7 C8 N4 C9 -0.9(6) . . . . ?
C8 N4 C9 C10 0.7(6) . . . . ?
N4 C9 C10 N5 -0.2(7) . . . . ?
C9 C10 N5 C7 0.0(6) . . . . ?
C9 C10 N5 Cu1 -179.7(3) . . . . ?
C8 C7 N5 C10 -0.3(6) . . . . ?
C6 C7 N5 C10 179.1(4) . . . . ?
C8 C7 N5 Cu1 179.5(3) . . . . ?
C6 C7 N5 Cu1 -1.1(5) . . . . ?
N3 Cu1 N5 C10 179.9(4) . . . . ?
O11 Cu1 N5 C10 -6.4(4) . . . . ?
N1 Cu1 N5 C10 -168.4(5) . . . . ?
O12 Cu1 N5 C10 81.7(4) . . . . ?
N3 Cu1 N5 C7 0.1(3) . . . . ?
O11 Cu1 N5 C7 173.9(3) . . . . ?
N1 Cu1 N5 C7 11.8(8) . . . . ?
O12 Cu1 N5 C7 -98.1(3) . . . . ?

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
O11 H11X O51 0.85(2) 1.82(3) 2.627(7) 158(6) .
O11 H11Y F11 0.84(2) 1.84(2) 2.677(5) 172(6) 1_655
O12 H12X O41 0.855(19) 1.94(2) 2.782(5) 166(5) 1_655
O12 H12Y O31 0.846(19) 2.01(2) 2.857(5) 176(5) 1_655
O31 H31X N2 0.847(19) 2.10(2) 2.937(5) 170(5) 1_565
O31 H31Y O2 0.848(19) 1.97(2) 2.782(4) 160(5) 2_667
O41 H41X F12 0.85(2) 1.98(4) 2.708(5) 143(5) 1_545
O41 H41X F11 0.85(2) 2.65(6) 3.151(5) 119(5) 2_566
O51 H51X F13 0.84(2) 2.36(9) 2.901(8) 123(9) .
O51 H51X F11 0.84(2) 2.49(9) 2.877(6) 109(7) .
O51 H51Y O41 0.84(2) 2.12(3) 2.935(9) 163(9) .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_mgc623b_twinx
_database_code_depnum_ccdc_archive 'CCDC 1030798'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2014-12-18 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 H16 Ag Co N12 O12'
_chemical_formula_weight         783.25

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'
Ag Ag -0.8971 1.1015 '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)/m

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

_cell_length_a                   9.3678(4)
_cell_length_b                   13.6094(6)
_cell_length_c                   10.1421(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.273(2)
_cell_angle_gamma                90.00
_cell_volume                     1293.00(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    2646
_cell_measurement_theta_min      2.5045
_cell_measurement_theta_max      25.559

_exptl_crystal_description       'triangular prisim'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(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 Kappa Apex II 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            2942
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.40
_reflns_number_total             2942
_reflns_number_gt                2421
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 

 [Co(III)(dpzca)2Ag(I)](NO3)2(H2O)2; half in asym unit (mirror plane through it).
 The data was de-twinned and processed using cellnow and twin abs. HKLF 4 used
 to generate solution, HKLF 5 for refinement. BASF parameter suggests approx 1/3 twin.
 Since the same reflection can be used for refinement of each domain the 
 number of symmetry independent reflections is greater than the total 
 number of reflections, giving a multitude of errors in CIFcheck.

 All non-H Anis. All H's on main residue are calc and ride. H's on water were
 generated from dummy atoms and geometries idealised using DFIX and DANG before being
 fixed in place using AFIX 1. Level A alert due to interaction of atom's in two
 different parts is not valid as they are never there at the same time.
 
;

_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)+(0.0915P)²+0.8343P] 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         2942
_refine_ls_number_parameters     284
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.068
_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
Ag1 Ag 1.38016(6) 0.7500 1.13155(6) 0.0163(2) Uani 1 2 d S . .
Co1 Co 0.78769(10) 0.7500 0.71021(10) 0.0167(3) Uani 1 2 d S . .
N1 N 0.7719(5) 0.8913(3) 0.7259(5) 0.0222(10) Uani 1 1 d . . .
C1 C 0.8509(7) 0.9612(5) 0.6732(7) 0.0341(15) Uani 1 1 d . . .
H1 H 0.9288 0.9442 0.6180 0.041 Uiso 1 1 calc R . .
C2 C 0.8211(8) 1.0592(5) 0.6978(8) 0.0445(18) Uani 1 1 d . . .
H2 H 0.8810 1.1077 0.6597 0.053 Uiso 1 1 calc R . .
N2 N 0.7149(8) 1.0880(4) 0.7707(6) 0.0465(17) Uani 1 1 d . . .
C3 C 0.6362(9) 1.0167(5) 0.8256(7) 0.045(2) Uani 1 1 d . . .
H3 H 0.5577 1.0345 0.8794 0.053 Uiso 1 1 calc R . .
C4 C 0.6651(7) 0.9190(4) 0.8066(6) 0.0244(13) Uani 1 1 d . . .
C5 C 0.5832(6) 0.8388(4) 0.8699(5) 0.0190(11) Uani 1 1 d . . .
O1 O 0.4839(5) 0.8548(3) 0.9445(5) 0.0425(13) Uani 1 1 d . . .
N3 N 0.6362(6) 0.7500 0.8302(6) 0.0146(12) Uani 1 2 d S . .
N11 N 0.9396(7) 0.7500 0.8377(7) 0.0268(17) Uani 1 2 d S . .
C11 C 0.9292(9) 0.7500 0.9685(9) 0.038(3) Uani 1 2 d S . .
H11 H 0.8379 0.7500 1.0090 0.046 Uiso 1 2 calc SR . .
C12 C 1.0510(9) 0.7500 1.0452(10) 0.042(3) Uani 1 2 d S . .
H12 H 1.0413 0.7500 1.1384 0.050 Uiso 1 2 calc SR . .
N12 N 1.1814(8) 0.7500 0.9943(8) 0.050(3) Uani 1 2 d S . .
C13 C 1.1883(10) 0.7500 0.8615(9) 0.046(3) Uani 1 2 d S . .
H13 H 1.2795 0.7500 0.8210 0.055 Uiso 1 2 calc SR . .
C14 C 1.0713(8) 0.7500 0.7839(8) 0.028(2) Uani 1 2 d S . .
C15 C 1.0748(8) 0.7500 0.6364(7) 0.0207(17) Uani 1 2 d S . .
O11 O 1.1862(6) 0.7500 0.5750(6) 0.0291(14) Uani 1 2 d S . .
N13 N 0.9401(7) 0.7500 0.5860(7) 0.0245(15) Uani 1 2 d S . .
C16 C 0.9039(7) 0.7500 0.4558(8) 0.0185(16) Uani 1 2 d S . .
O12 O 0.9820(5) 0.7500 0.3611(5) 0.0178(11) Uani 1 2 d S . .
C17 C 0.7444(9) 0.7500 0.4413(9) 0.028(2) Uani 1 2 d S . .
C18 C 0.6768(10) 0.7500 0.3203(9) 0.040(3) Uani 1 2 d SU . .
H18 H 0.7328 0.7500 0.2425 0.048 Uiso 1 2 calc SR . .
N14 N 0.5321(8) 0.7500 0.3091(8) 0.051(3) Uani 1 2 d S . .
C19 C 0.4604(10) 0.7500 0.4217(9) 0.044(3) Uani 1 2 d S . .
H19 H 0.3591 0.7500 0.4176 0.052 Uiso 1 2 calc SR . .
C20 C 0.5257(9) 0.7500 0.5468(8) 0.028(2) Uani 1 2 d S . .
H20 H 0.4696 0.7500 0.6245 0.034 Uiso 1 2 calc SR . .
N15 N 0.6688(7) 0.7500 0.5544(7) 0.0198(15) Uani 1 2 d S . .
N41 N 0.6823(11) 1.0161(8) 0.3860(11) 0.038(3) Uani 0.50 1 d PD A 2
O41 O 0.6046(14) 0.9873(11) 0.4814(12) 0.060(4) Uani 0.50 1 d PD A 2
O42 O 0.8139(11) 0.9941(9) 0.3752(12) 0.059(3) Uani 0.50 1 d PD A 2
O43 O 0.6242(13) 1.0722(9) 0.3045(13) 0.076(4) Uani 0.50 1 d PD A 2
O51 O 1.1658(17) 1.0734(10) -0.0890(13) 0.056(3) Uani 0.50 1 d P B 2
H51X H 1.1697 1.0550 -0.1686 0.067 Uiso 0.50 1 d P C 2
H51Y H 1.0820 1.0546 -0.0596 0.067 Uiso 0.50 1 d P D 2
N31 N 0.8265(14) 0.9816(9) 0.1052(12) 0.048(4) Uani 0.50 1 d PD E 1
O31 O 0.8490(14) 1.0373(9) 0.2017(13) 0.093(6) Uani 0.50 1 d PD E 1
O32 O 0.7315(12) 0.9171(8) 0.1129(11) 0.051(3) Uani 0.50 1 d PD E 1
O33 O 0.9032(13) 0.9866(9) 0.0033(13) 0.071(4) Uani 0.50 1 d PD E 1
O61 O 0.6637(18) 0.9536(11) 0.4357(14) 0.069(4) Uani 0.50 1 d P F 1
H61X H 0.7487 0.9786 0.4272 0.083 Uiso 0.50 1 d P G 1
H61Y H 0.6167 0.9802 0.4952 0.083 Uiso 0.50 1 d P H 1


_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 N14 2.290(8) 1_656 ?
Ag1 N12 2.319(7) . ?
Ag1 O1 2.568(4) 4_675 ?
Ag1 O1 2.568(4) 1_655 ?
Ag1 N2 2.578(6) 3_777 ?
Ag1 N2 2.578(6) 2_747 ?
Co1 N3 1.874(6) . ?
Co1 N13 1.909(7) . ?
Co1 N11 1.919(7) . ?
Co1 N15 1.929(6) . ?
Co1 N1 1.935(5) . ?
Co1 N1 1.935(5) 4_575 ?
N1 C1 1.321(7) . ?
N1 C4 1.349(8) . ?
C1 C2 1.385(10) . ?
C1 H1 0.9500 . ?
C2 N2 1.303(10) . ?
C2 H2 0.9500 . ?
N2 C3 1.341(8) . ?
N2 Ag1 2.578(6) 3_777 ?
C3 C4 1.371(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.483(7) . ?
C5 O1 1.222(7) . ?
C5 N3 1.368(6) . ?
O1 Ag1 2.568(4) 1_455 ?
N3 C5 1.368(6) 4_575 ?
N11 C11 1.331(11) . ?
N11 C14 1.351(10) . ?
C11 C12 1.378(12) . ?
C11 H11 0.9500 . ?
C12 N12 1.328(12) . ?
C12 H12 0.9500 . ?
N12 C13 1.349(12) . ?
C13 C14 1.346(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.496(11) . ?
C15 O11 1.218(9) . ?
C15 N13 1.359(10) . ?
N13 C16 1.362(10) . ?
C16 O12 1.210(9) . ?
C16 C17 1.501(11) . ?
C17 N15 1.351(11) . ?
C17 C18 1.379(13) . ?
C18 N14 1.359(12) . ?
C18 H18 0.9500 . ?
N14 C19 1.328(13) . ?
N14 Ag1 2.290(8) 1_454 ?
C19 C20 1.405(13) . ?
C19 H19 0.9500 . ?
C20 N15 1.342(11) . ?
C20 H20 0.9500 . ?
N41 O43 1.248(11) . ?
N41 O42 1.274(11) . ?
N41 O41 1.276(12) . ?
O42 H61X 0.8361 . ?
O51 H51X 0.8462 . ?
O51 H51Y 0.8789 . ?
N31 O32 1.253(12) . ?
N31 O31 1.255(12) . ?
N31 O33 1.263(12) . ?
O61 H61X 0.8710 . ?
O61 H61Y 0.8316 . ?

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
N14 Ag1 N12 165.0(3) 1_656 . ?
N14 Ag1 O1 110.2(2) 1_656 4_675 ?
N12 Ag1 O1 82.1(2) . 4_675 ?
N14 Ag1 O1 110.2(2) 1_656 1_655 ?
N12 Ag1 O1 82.1(2) . 1_655 ?
O1 Ag1 O1 67.50(18) 4_675 1_655 ?
N14 Ag1 N2 84.96(18) 1_656 3_777 ?
N12 Ag1 N2 87.30(18) . 3_777 ?
O1 Ag1 N2 153.09(16) 4_675 3_777 ?
O1 Ag1 N2 86.63(15) 1_655 3_777 ?
N14 Ag1 N2 84.96(18) 1_656 2_747 ?
N12 Ag1 N2 87.30(18) . 2_747 ?
O1 Ag1 N2 86.63(15) 4_675 2_747 ?
O1 Ag1 N2 153.09(16) 1_655 2_747 ?
N2 Ag1 N2 117.6(3) 3_777 2_747 ?
N3 Co1 N13 179.2(3) . . ?
N3 Co1 N11 97.1(3) . . ?
N13 Co1 N11 83.7(3) . . ?
N3 Co1 N15 95.5(3) . . ?
N13 Co1 N15 83.7(3) . . ?
N11 Co1 N15 167.4(3) . . ?
N3 Co1 N1 83.56(14) . . ?
N13 Co1 N1 96.45(14) . . ?
N11 Co1 N1 90.08(14) . . ?
N15 Co1 N1 91.34(14) . . ?
N3 Co1 N1 83.56(14) . 4_575 ?
N13 Co1 N1 96.45(14) . 4_575 ?
N11 Co1 N1 90.08(14) . 4_575 ?
N15 Co1 N1 91.34(14) . 4_575 ?
N1 Co1 N1 167.0(3) . 4_575 ?
C1 N1 C4 117.6(5) . . ?
C1 N1 Co1 129.7(5) . . ?
C4 N1 Co1 112.7(3) . . ?
N1 C1 C2 120.4(6) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
N2 C2 C1 123.1(6) . . ?
N2 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 N2 C3 116.2(6) . . ?
C2 N2 Ag1 137.9(5) . 3_777 ?
C3 N2 Ag1 105.5(5) . 3_777 ?
N2 C3 C4 122.3(7) . . ?
N2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
N1 C4 C3 120.3(5) . . ?
N1 C4 C5 116.3(5) . . ?
C3 C4 C5 123.4(6) . . ?
O1 C5 N3 128.3(5) . . ?
O1 C5 C4 122.2(5) . . ?
N3 C5 C4 109.5(5) . . ?
C5 O1 Ag1 130.5(4) . 1_455 ?
C5 N3 C5 124.1(6) . 4_575 ?
C5 N3 Co1 117.9(3) . . ?
C5 N3 Co1 117.9(3) 4_575 . ?
C11 N11 C14 118.3(7) . . ?
C11 N11 Co1 127.9(6) . . ?
C14 N11 Co1 113.8(6) . . ?
N11 C11 C12 119.8(8) . . ?
N11 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N12 C12 C11 122.8(9) . . ?
N12 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 N12 C13 115.9(8) . . ?
C12 N12 Ag1 120.3(6) . . ?
C13 N12 Ag1 123.9(6) . . ?
C14 C13 N12 122.8(9) . . ?
C14 C13 H13 118.6 . . ?
N12 C13 H13 118.6 . . ?
C13 C14 N11 120.4(8) . . ?
C13 C14 C15 124.3(8) . . ?
N11 C14 C15 115.3(7) . . ?
O11 C15 N13 127.2(7) . . ?
O11 C15 C14 122.3(7) . . ?
N13 C15 C14 110.6(6) . . ?
C15 N13 C16 126.2(6) . . ?
C15 N13 Co1 116.6(5) . . ?
C16 N13 Co1 117.2(5) . . ?
O12 C16 N13 128.4(7) . . ?
O12 C16 C17 121.8(7) . . ?
N13 C16 C17 109.8(7) . . ?
N15 C17 C18 121.0(8) . . ?
N15 C17 C16 116.3(7) . . ?
C18 C17 C16 122.7(8) . . ?
N14 C18 C17 121.9(9) . . ?
N14 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C19 N14 C18 115.8(8) . . ?
C19 N14 Ag1 111.2(6) . 1_454 ?
C18 N14 Ag1 133.0(7) . 1_454 ?
N14 C19 C20 123.8(8) . . ?
N14 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
N15 C20 C19 118.8(8) . . ?
N15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 N15 C17 118.6(7) . . ?
C20 N15 Co1 128.3(6) . . ?
C17 N15 Co1 113.1(5) . . ?
O43 N41 O42 120.4(12) . . ?
O43 N41 O41 116.2(12) . . ?
O42 N41 O41 123.3(12) . . ?
O43 N41 H61X 161.3 . . ?
O42 N41 H61X 40.9 . . ?
O41 N41 H61X 82.5 . . ?
O43 N41 H61Y 124.2 . . ?
O42 N41 H61Y 115.3 . . ?
O41 N41 H61Y 8.1 . . ?
H61X N41 H61Y 74.6 . . ?
N41 O41 H61X 37.8 . . ?
N41 O41 H61Y 110.2 . . ?
H61X O41 H61Y 73.0 . . ?
N41 O42 H61X 45.1 . . ?
H51X O51 H51Y 106.3 . . ?
O32 N31 O31 119.4(11) . . ?
O32 N31 O33 119.7(11) . . ?
O31 N31 O33 120.8(11) . . ?
H61X O61 H61Y 112.8 . . ?

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
N3 Co1 N1 C1 176.4(6) . . . . ?
N13 Co1 N1 C1 -4.4(6) . . . . ?
N11 Co1 N1 C1 79.2(6) . . . . ?
N15 Co1 N1 C1 -88.2(6) . . . . ?
N1 Co1 N1 C1 169.9(9) 4_575 . . . ?
N3 Co1 N1 C4 -1.6(4) . . . . ?
N13 Co1 N1 C4 177.6(4) . . . . ?
N11 Co1 N1 C4 -98.8(5) . . . . ?
N15 Co1 N1 C4 93.8(5) . . . . ?
N1 Co1 N1 C4 -8.1(15) 4_575 . . . ?
C4 N1 C1 C2 -1.9(9) . . . . ?
Co1 N1 C1 C2 -179.8(5) . . . . ?
N1 C1 C2 N2 -1.1(11) . . . . ?
C1 C2 N2 C3 2.0(11) . . . . ?
C1 C2 N2 Ag1 172.9(5) . . . 3_777 ?
C2 N2 C3 C4 0.0(11) . . . . ?
Ag1 N2 C3 C4 -173.6(6) 3_777 . . . ?
C1 N1 C4 C3 3.8(9) . . . . ?
Co1 N1 C4 C3 -178.0(5) . . . . ?
C1 N1 C4 C5 -176.8(5) . . . . ?
Co1 N1 C4 C5 1.4(7) . . . . ?
N2 C3 C4 N1 -3.0(11) . . . . ?
N2 C3 C4 C5 177.7(7) . . . . ?
N1 C4 C5 O1 -179.7(6) . . . . ?
C3 C4 C5 O1 -0.4(10) . . . . ?
N1 C4 C5 N3 -0.3(8) . . . . ?
C3 C4 C5 N3 179.1(6) . . . . ?
N3 C5 O1 Ag1 26.0(10) . . . 1_455 ?
C4 C5 O1 Ag1 -154.6(4) . . . 1_455 ?
O1 C5 N3 C5 0.0(12) . . . 4_575 ?
C4 C5 N3 C5 -179.4(5) . . . 4_575 ?
O1 C5 N3 Co1 178.3(6) . . . . ?
C4 C5 N3 Co1 -1.1(7) . . . . ?
N13 Co1 N3 C5 -89.2(5) . . . . ?
N11 Co1 N3 C5 90.8(5) . . . . ?
N15 Co1 N3 C5 -89.2(5) . . . . ?
N1 Co1 N3 C5 1.5(5) . . . . ?
N1 Co1 N3 C5 -179.9(5) 4_575 . . . ?
N13 Co1 N3 C5 89.2(5) . . . 4_575 ?
N11 Co1 N3 C5 -90.8(5) . . . 4_575 ?
N15 Co1 N3 C5 89.2(5) . . . 4_575 ?
N1 Co1 N3 C5 179.9(5) . . . 4_575 ?
N1 Co1 N3 C5 -1.5(5) 4_575 . . 4_575 ?
N3 Co1 N11 C11 0.000(2) . . . . ?
N13 Co1 N11 C11 180.000(2) . . . . ?
N15 Co1 N11 C11 180.000(4) . . . . ?
N1 Co1 N11 C11 83.52(14) . . . . ?
N1 Co1 N11 C11 -83.52(14) 4_575 . . . ?
N3 Co1 N11 C14 180.000(1) . . . . ?
N13 Co1 N11 C14 0.000(1) . . . . ?
N15 Co1 N11 C14 0.000(4) . . . . ?
N1 Co1 N11 C14 -96.48(14) . . . . ?
N1 Co1 N11 C14 96.48(14) 4_575 . . . ?
C14 N11 C11 C12 0.000(4) . . . . ?
Co1 N11 C11 C12 180.000(2) . . . . ?
N11 C11 C12 N12 0.000(5) . . . . ?
C11 C12 N12 C13 0.000(4) . . . . ?
C11 C12 N12 Ag1 180.000(2) . . . . ?
N14 Ag1 N12 C12 0.000(4) 1_656 . . . ?
O1 Ag1 N12 C12 145.88(9) 4_675 . . . ?
O1 Ag1 N12 C12 -145.88(9) 1_655 . . . ?
N2 Ag1 N12 C12 -58.91(13) 3_777 . . . ?
N2 Ag1 N12 C12 58.91(13) 2_747 . . . ?
N14 Ag1 N12 C13 180.000(3) 1_656 . . . ?
O1 Ag1 N12 C13 -34.12(9) 4_675 . . . ?
O1 Ag1 N12 C13 34.12(9) 1_655 . . . ?
N2 Ag1 N12 C13 121.09(13) 3_777 . . . ?
N2 Ag1 N12 C13 -121.09(13) 2_747 . . . ?
C12 N12 C13 C14 0.000(4) . . . . ?
Ag1 N12 C13 C14 180.000(2) . . . . ?
N12 C13 C14 N11 0.000(3) . . . . ?
N12 C13 C14 C15 180.000(3) . . . . ?
C11 N11 C14 C13 0.000(3) . . . . ?
Co1 N11 C14 C13 180.000(2) . . . . ?
C11 N11 C14 C15 180.000(2) . . . . ?
Co1 N11 C14 C15 0.000(2) . . . . ?
C13 C14 C15 O11 0.000(2) . . . . ?
N11 C14 C15 O11 180.000(2) . . . . ?
C13 C14 C15 N13 180.000(2) . . . . ?
N11 C14 C15 N13 0.000(2) . . . . ?
O11 C15 N13 C16 0.000(3) . . . . ?
C14 C15 N13 C16 180.000(2) . . . . ?
O11 C15 N13 Co1 180.000(2) . . . . ?
C14 C15 N13 Co1 0.000(1) . . . . ?
N3 Co1 N13 C15 180.00(4) . . . . ?
N11 Co1 N13 C15 0.000(1) . . . . ?
N15 Co1 N13 C15 180.000(1) . . . . ?
N1 Co1 N13 C15 89.36(14) . . . . ?
N1 Co1 N13 C15 -89.36(14) 4_575 . . . ?
N3 Co1 N13 C16 0.00(4) . . . . ?
N11 Co1 N13 C16 180.000(1) . . . . ?
N15 Co1 N13 C16 0.000(1) . . . . ?
N1 Co1 N13 C16 -90.64(14) . . . . ?
N1 Co1 N13 C16 90.64(14) 4_575 . . . ?
C15 N13 C16 O12 0.000(3) . . . . ?
Co1 N13 C16 O12 180.000(1) . . . . ?
C15 N13 C16 C17 180.000(1) . . . . ?
Co1 N13 C16 C17 0.000(2) . . . . ?
O12 C16 C17 N15 180.000(2) . . . . ?
N13 C16 C17 N15 0.000(1) . . . . ?
O12 C16 C17 C18 0.000(2) . . . . ?
N13 C16 C17 C18 180.000(2) . . . . ?
N15 C17 C18 N14 0.000(3) . . . . ?
C16 C17 C18 N14 180.000(1) . . . . ?
C17 C18 N14 C19 0.000(1) . . . . ?
C17 C18 N14 Ag1 180.000(1) . . . 1_454 ?
C18 N14 C19 C20 0.000(2) . . . . ?
Ag1 N14 C19 C20 180.000(1) 1_454 . . . ?
N14 C19 C20 N15 0.000(3) . . . . ?
C19 C20 N15 C17 0.000(1) . . . . ?
C19 C20 N15 Co1 180.0 . . . . ?
C18 C17 N15 C20 0.000(3) . . . . ?
C16 C17 N15 C20 180.000(1) . . . . ?
C18 C17 N15 Co1 180.000(1) . . . . ?
C16 C17 N15 Co1 0.000(1) . . . . ?
N3 Co1 N15 C20 0.000(1) . . . . ?
N13 Co1 N15 C20 180.000(1) . . . . ?
N11 Co1 N15 C20 180.000(2) . . . . ?
N1 Co1 N15 C20 -83.66(14) . . . . ?
N1 Co1 N15 C20 83.66(14) 4_575 . . . ?
N3 Co1 N15 C17 180.0 . . . . ?
N13 Co1 N15 C17 0.000(2) . . . . ?
N11 Co1 N15 C17 0.000(3) . . . . ?
N1 Co1 N15 C17 96.34(14) . . . . ?
N1 Co1 N15 C17 -96.34(14) 4_575 . . . ?

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
O51 H51X O42 0.85 2.21 3.052(18) 178.4 3_775

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_mgc695_c2_m
_database_code_depnum_ccdc_archive 'CCDC 1030799'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H24 Ag N21 Ni2 O11'
_chemical_formula_weight         1200.09

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'
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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   14.619(3)
_cell_length_b                   24.806(4)
_cell_length_c                   9.861(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.003(7)
_cell_angle_gamma                90.00
_cell_volume                     3032.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7244
_cell_measurement_theta_min      0.5796
_cell_measurement_theta_max      0.7454

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  2.2505
_exptl_absorpt_correction_T_max  22.839
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(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 Kappa Apex II 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            28337
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.51
_reflns_number_total             3193
_reflns_number_gt                2444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 

 The 1D-chain polymer, {[Ni(dpzca)2]1/2Ag}n[1/2NO3+approx 5H2O]n, crystallises 
 with a half occupancy Ni, one full occupancy ligand, and a quarter occupancy
 AgNO3 in the asymmetric unit. Each nitrate anion is disordered over four
 quarter occupancy positions (forming two flat hexagons that share 1 side) 
 and so was modelled isotropically - FLAT and SADI restraints also applied 
 in order to control the geometry. Solvent molecules equivalent to 
 25 electons (equivalent to 2.5 water molecules) per asym unit (or 5 per Ni)
 were removed by the PLATON SQUEEZE routine as these could not be satisfactorily
 modelled. All other non-H atoms modelled ANIS.
 Ni(II) approx octahedral and bound by two terdentate imide ligands, whilst 
 the Ag(I) linker is approx square planar in geometry

;

_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)+(0.0834P)²+20.8235P] 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         3193
_refine_ls_number_parameters     176
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.066
_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 0.0000 0.0000 0.0000 0.0649(4) Uani 1 4 d S . .
Ni1 Ni 0.0000 0.21168(3) 0.5000 0.0264(3) Uani 1 2 d S . .
N1 N -0.0095(3) 0.15205(16) 0.3441(5) 0.0306(9) Uani 1 1 d . . .
C1 C -0.0948(4) 0.1236(2) 0.2407(7) 0.0411(13) Uani 1 1 d . . .
H1 H -0.1628 0.1313 0.2275 0.049 Uiso 1 1 calc R . .
C2 C -0.0873(5) 0.0827(3) 0.1511(8) 0.0533(16) Uani 1 1 d . . .
H2 H -0.1502 0.0633 0.0765 0.064 Uiso 1 1 calc R . .
N2 N 0.0071(4) 0.0702(2) 0.1679(7) 0.0524(13) Uani 1 1 d . . .
C3 C 0.0931(5) 0.0996(2) 0.2731(8) 0.0454(14) Uani 1 1 d . . .
H3 H 0.1615 0.0918 0.2879 0.055 Uiso 1 1 calc R . .
C4 C 0.0846(4) 0.1405(2) 0.3598(7) 0.0337(11) Uani 1 1 d . . .
C5 C 0.1825(4) 0.1728(2) 0.4828(6) 0.0313(10) Uani 1 1 d . . .
O1 O 0.2705(3) 0.16453(15) 0.5008(5) 0.0429(9) Uani 1 1 d . . .
N3 N 0.1551(3) 0.20841(16) 0.5591(5) 0.0288(9) Uani 1 1 d . . .
C6 C 0.2290(4) 0.2387(2) 0.6839(6) 0.0325(11) Uani 1 1 d . . .
O2 O 0.3269(3) 0.23905(17) 0.7497(5) 0.0427(9) Uani 1 1 d . . .
C7 C 0.1753(4) 0.2747(2) 0.7474(7) 0.0371(12) Uani 1 1 d . . .
C8 C 0.2333(5) 0.3102(3) 0.8713(9) 0.064(2) Uani 1 1 d . . .
H8 H 0.3085 0.3137 0.9138 0.077 Uiso 1 1 calc R . .
N4 N 0.1894(5) 0.3400(3) 0.9349(9) 0.090(3) Uani 1 1 d . . .
C9 C 0.0837(5) 0.3344(4) 0.8656(11) 0.084(3) Uani 1 1 d . . .
H9 H 0.0486 0.3543 0.9076 0.100 Uiso 1 1 calc R . .
C10 C 0.0217(5) 0.3013(3) 0.7358(8) 0.0521(17) Uani 1 1 d . . .
H10 H -0.0545 0.3006 0.6861 0.063 Uiso 1 1 calc R . .
N5 N 0.0696(3) 0.27000(18) 0.6800(5) 0.0349(10) Uani 1 1 d . . .
N31 N -0.0911(12) 0.0000 0.448(2) 0.104(7) Uiso 0.50 2 d SPD . .
O31 O -0.093(2) -0.0517(6) 0.447(5) 0.190(18) Uiso 0.25 1 d PD . .
O32 O 0.0000 0.0278(6) 0.5000 0.109(6) Uiso 0.50 2 d SPD . .
O33 O -0.1829(14) 0.0284(6) 0.393(2) 0.059(5) Uiso 0.25 1 d PD . .


_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 N2 2.367(5) 2 ?
Ag1 N2 2.367(5) . ?
Ag1 N2 2.367(5) 5 ?
Ag1 N2 2.367(5) 6 ?
Ni1 N3 2.021(4) 2_556 ?
Ni1 N3 2.021(4) . ?
Ni1 N1 2.084(4) . ?
Ni1 N1 2.084(4) 2_556 ?
Ni1 N5 2.089(4) . ?
Ni1 N5 2.089(4) 2_556 ?
N1 C1 1.320(7) . ?
N1 C4 1.332(6) . ?
C1 C2 1.389(8) . ?
C2 N2 1.336(8) . ?
N2 C3 1.343(8) . ?
C3 C4 1.374(7) . ?
C4 C5 1.524(7) . ?
C5 O1 1.219(6) . ?
C5 N3 1.352(6) . ?
N3 C6 1.356(7) . ?
C6 O2 1.219(6) . ?
C6 C7 1.525(7) . ?
C7 N5 1.324(6) . ?
C7 C8 1.375(8) . ?
C8 N4 1.334(8) . ?
N4 C9 1.325(8) . ?
C9 C10 1.381(9) . ?
C10 N5 1.342(7) . ?
N31 O31 1.283(16) 6 ?
N31 O31 1.283(16) . ?
N31 O32 1.337(13) . ?
N31 O32 1.337(13) 5_556 ?
N31 O33 1.349(14) 6 ?
N31 O33 1.349(14) . ?
O31 O33 1.26(3) 6 ?
O31 O32 1.32(3) 5_556 ?
O32 O31 1.32(3) 5_556 ?
O32 O31 1.32(3) 6 ?
O32 N31 1.337(13) 5_556 ?
O32 O32 1.38(3) 5_556 ?
O33 O31 1.26(3) 6 ?
O33 O33 1.41(3) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N2 85.3(3) 2 . ?
N2 Ag1 N2 94.7(3) 2 5 ?
N2 Ag1 N2 180.0 . 5 ?
N2 Ag1 N2 180.0(3) 2 6 ?
N2 Ag1 N2 94.7(3) . 6 ?
N2 Ag1 N2 85.3(3) 5 6 ?
N3 Ni1 N3 175.4(2) 2_556 . ?
N3 Ni1 N1 97.62(16) 2_556 . ?
N3 Ni1 N1 79.07(16) . . ?
N3 Ni1 N1 79.07(16) 2_556 2_556 ?
N3 Ni1 N1 97.62(16) . 2_556 ?
N1 Ni1 N1 89.6(2) . 2_556 ?
N3 Ni1 N5 103.88(16) 2_556 . ?
N3 Ni1 N5 79.38(16) . . ?
N1 Ni1 N5 158.45(16) . . ?
N1 Ni1 N5 93.02(17) 2_556 . ?
N3 Ni1 N5 79.38(16) 2_556 2_556 ?
N3 Ni1 N5 103.88(16) . 2_556 ?
N1 Ni1 N5 93.02(17) . 2_556 ?
N1 Ni1 N5 158.45(16) 2_556 2_556 ?
N5 Ni1 N5 92.4(3) . 2_556 ?
C1 N1 C4 118.0(4) . . ?
C1 N1 Ni1 127.9(3) . . ?
C4 N1 Ni1 114.0(3) . . ?
N1 C1 C2 121.4(5) . . ?
N2 C2 C1 121.0(6) . . ?
C2 N2 C3 116.9(5) . . ?
C2 N2 Ag1 115.1(4) . . ?
C3 N2 Ag1 128.0(4) . . ?
N2 C3 C4 121.7(5) . . ?
N1 C4 C3 121.0(5) . . ?
N1 C4 C5 117.1(4) . . ?
C3 C4 C5 121.8(4) . . ?
O1 C5 N3 129.0(5) . . ?
O1 C5 C4 120.1(5) . . ?
N3 C5 C4 110.9(4) . . ?
C5 N3 C6 122.6(4) . . ?
C5 N3 Ni1 118.9(3) . . ?
C6 N3 Ni1 118.2(3) . . ?
O2 C6 N3 129.3(5) . . ?
O2 C6 C7 119.5(5) . . ?
N3 C6 C7 111.2(4) . . ?
N5 C7 C8 120.6(5) . . ?
N5 C7 C6 117.4(5) . . ?
C8 C7 C6 122.0(5) . . ?
N4 C8 C7 123.3(6) . . ?
C9 N4 C8 114.8(6) . . ?
N4 C9 C10 123.6(6) . . ?
N5 C10 C9 119.7(5) . . ?
C7 N5 C10 117.8(5) . . ?
C7 N5 Ni1 113.6(3) . . ?
C10 N5 Ni1 128.5(4) . . ?
O31 N31 O31 177(2) 6 . ?
O31 N31 O32 60.3(13) 6 . ?
O31 N31 O32 122.4(12) . . ?
O31 N31 O32 122.4(12) 6 5_556 ?
O31 N31 O32 60.3(13) . 5_556 ?
O32 N31 O32 62.1(15) . 5_556 ?
O31 N31 O33 120.1(12) 6 6 ?
O31 N31 O33 57.2(13) . 6 ?
O32 N31 O33 178.8(16) . 6 ?
O32 N31 O33 117.5(8) 5_556 6 ?
O31 N31 O33 57.2(13) 6 . ?
O31 N31 O33 120.1(12) . . ?
O32 N31 O33 117.5(8) . . ?
O32 N31 O33 178.8(16) 5_556 . ?
O33 N31 O33 62.9(14) 6 . ?
O33 O31 N31 64.0(11) 6 . ?
O33 O31 O32 125.9(14) 6 5_556 ?
N31 O31 O32 61.9(11) . 5_556 ?
O31 O32 O31 126.4(17) 5_556 6 ?
O31 O32 N31 175.8(14) 5_556 . ?
O31 O32 N31 57.8(8) 6 . ?
O31 O32 N31 57.8(8) 5_556 5_556 ?
O31 O32 N31 175.8(14) 6 5_556 ?
N31 O32 N31 117.9(15) . 5_556 ?
O31 O32 O32 116.8(8) 5_556 5_556 ?
O31 O32 O32 116.8(8) 6 5_556 ?
N31 O32 O32 59.0(7) . 5_556 ?
N31 O32 O32 59.0(7) 5_556 5_556 ?
O31 O33 N31 58.7(8) 6 . ?
O31 O33 O33 117.3(8) 6 6 ?
N31 O33 O33 58.5(7) . 6 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.51
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.020
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.115


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.192 0.000 13 9 ' '
2 0.000 0.500 -0.033 411 82 ' '
3 0.000 0.808 0.000 13 9 ' '
4 0.500 0.000 0.174 411 82 ' '
5 0.500 0.308 0.000 13 9 ' '
6 0.500 0.692 0.000 13 9 ' '
_platon_squeeze_details          
;
Lattice water molecules were unable to be modelled and therefore removed using the PLATON SQUEEZE routine.  
;


#END



