# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_agna_1
_database_code_depnum_ccdc_archive 'CCDC 1894332'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boakovi? Institute
Croatia
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_date             2017-04-07T12:00:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_chemical_formula_moiety         'C3 Ag N O4'
_chemical_formula_sum            'C3 Ag N O4'
_chemical_formula_weight         221.91

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

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.69450(10)
_cell_length_b                   6.98680(10)
_cell_length_c                   15.1284(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     813.30(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3343
_cell_measurement_theta_min      2.9185
_cell_measurement_theta_max      75.7536
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    3.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    39.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.30609
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            6121
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_theta_min         5.85
_diffrn_reflns_theta_max         75.94
_diffrn_reflns_theta_full        75.94
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             841
_reflns_number_gt                826
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.0754
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.123
_refine_ls_number_reflns         841
_refine_ls_number_parameters     82
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0442P)²+3.4129P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag1 0.10577(4) 0.08308(4) 0.29167(2) 0.01067(17) Uani d . 1 . . Ag
O1 0.1939(4) 0.1331(4) 0.4400(2) 0.0111(6) Uani d . 1 . . O
O2 0.5849(4) 0.0158(4) 0.6742(2) 0.0099(6) Uani d . 1 . . O
O3 0.0939(4) 0.1324(5) 0.6077(2) 0.0142(6) Uani d . 1 . . O
O4 0.3051(4) 0.2347(5) 0.6911(2) 0.0157(6) Uani d . 1 . . O
N1 0.2458(4) 0.1534(4) 0.6263(2) 0.0054(6) Uani d U 1 . . N
C1 0.3299(5) 0.0698(5) 0.4712(3) 0.0075(8) Uani d . 1 . . C
C2 0.5383(5) 0.0150(5) 0.5957(3) 0.0069(7) Uani d . 1 . . C
C3 0.3757(5) 0.0777(5) 0.5626(3) 0.0072(8) Uani d . 1 . . C



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1 . 2.370(3) ?
Ag1 O2 2_554 2.406(3) ?
Ag1 O4 8_565 2.508(3) ?
Ag1 O2 5_656 2.531(3) ?
O1 C1 . 1.230(5) ?
O2 C2 . 1.241(5) ?
O2 Ag1 2 2.406(3) ?
O2 Ag1 5_656 2.531(3) ?
O3 N1 . 1.211(5) ?
O4 N1 . 1.221(5) ?
O4 Ag1 8_566 2.508(3) ?
N1 C3 . 1.486(5) ?
C1 C3 . 1.428(6) ?
C1 C2 5_656 1.551(5) ?
C2 C3 . 1.417(5) ?
C2 C1 5_656 1.551(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 O2 156.36(11) . 2_554 ?
O1 Ag1 O4 108.94(11) . 8_565 ?
O2 Ag1 O4 94.06(11) 2_554 8_565 ?
O1 Ag1 O2 65.06(10) . 5_656 ?
O2 Ag1 O2 130.23(10) 2_554 5_656 ?
O4 Ag1 O2 71.77(10) 8_565 5_656 ?
C1 O1 Ag1 123.6(3) . . ?
C2 O2 Ag1 122.0(2) . 2 ?
C2 O2 Ag1 117.8(2) . 5_656 ?
Ag1 O2 Ag1 110.16(11) 2 5_656 ?
N1 O4 Ag1 119.6(3) . 8_566 ?
O3 N1 O4 127.1(4) . . ?
O3 N1 C3 117.1(3) . . ?
O4 N1 C3 115.7(3) . . ?
O1 C1 C3 124.6(4) . . ?
O1 C1 C2 116.3(4) . 5_656 ?
C3 C1 C2 119.0(4) . 5_656 ?
O2 C2 C3 126.3(4) . . ?
O2 C2 C1 115.9(3) . 5_656 ?
C3 C2 C1 117.7(4) . 5_656 ?
C2 C3 C1 123.2(4) . . ?
C2 C3 N1 118.3(4) . . ?
C1 C3 N1 118.4(4) . . ?

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
O2 Ag1 O1 C1 125.1(3) 2_554 . . . ?
O4 Ag1 O1 C1 -68.8(3) 8_565 . . . ?
O2 Ag1 O1 C1 -10.5(3) 5_656 . . . ?
Ag1 O4 N1 O3 -8.0(5) 8_566 . . . ?
Ag1 O4 N1 C3 170.0(2) 8_566 . . . ?
Ag1 O1 C1 C3 -171.9(3) . . . . ?
Ag1 O1 C1 C2 11.0(5) . . . 5_656 ?
Ag1 O2 C2 C3 42.7(5) 2 . . . ?
Ag1 O2 C2 C3 -175.3(3) 5_656 . . . ?
Ag1 O2 C2 C1 -135.0(3) 2 . . 5_656 ?
Ag1 O2 C2 C1 6.9(4) 5_656 . . 5_656 ?
O2 C2 C3 C1 -179.0(4) . . . . ?
C1 C2 C3 C1 -1.3(6) 5_656 . . . ?
O2 C2 C3 N1 0.3(6) . . . . ?
C1 C2 C3 N1 178.0(3) 5_656 . . . ?
O1 C1 C3 C2 -175.6(4) . . . . ?
C2 C1 C3 C2 1.3(6) 5_656 . . . ?
O1 C1 C3 N1 5.0(6) . . . . ?
C2 C1 C3 N1 -178.0(3) 5_656 . . . ?
O3 N1 C3 C2 -150.3(4) . . . . ?
O4 N1 C3 C2 31.5(5) . . . . ?
O3 N1 C3 C1 29.0(5) . . . . ?
O4 N1 C3 C1 -149.2(3) . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_agii_na
_database_code_depnum_ccdc_archive 'CCDC 1894333'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boakovi? Institute
Croatia
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_date             2018-11-23T14:07:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_moiety         'C8 H8 Ag1 N3 O8'
_chemical_formula_sum            'C16 H16 Ag2 N6 O16'
_chemical_formula_weight         764.09

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

# CRYSTAL DATA

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

_cell_length_a                   6.8003(2)
_cell_length_b                   11.3128(3)
_cell_length_c                   15.4766(5)
_cell_angle_alpha                108.407(3)
_cell_angle_beta                 91.535(3)
_cell_angle_gamma                99.860(3)
_cell_volume                     1108.85(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5558
_cell_measurement_theta_min      3.0181
_cell_measurement_theta_max      75.8167
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    15.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.43514
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            9756
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.042
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         76
_diffrn_reflns_theta_full        76
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_reflns_number_total             4537
_reflns_number_gt                4299
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0989
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_number_reflns         4537
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+1.1787P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag1 0.53906(4) 0.56677(2) 0.26659(2) 0.01735(10) Uani d 1 . . Ag
Ag2 -0.00990(4) 0.50714(2) 0.74647(2) 0.01855(10) Uani d 1 . . Ag
O1A 0.3756(4) 0.4152(2) 0.33612(17) 0.0181(5) Uani d 1 . . O
O2A 0.3504(4) 0.6599(2) 0.38719(17) 0.0185(5) Uani d 1 . . O
O3A 0.1778(4) 0.6388(2) 0.67593(17) 0.0170(5) Uani d 1 . . O
O4A 0.1238(4) 0.3877(2) 0.61125(17) 0.0177(5) Uani d 1 . . O
O5A 0.2273(4) 0.8510(2) 0.52070(18) 0.0224(5) Uani d 1 . . O
O6A 0.3702(4) 0.8561(2) 0.64966(18) 0.0217(5) Uani d 1 . . O
O7A 0.1385(5) 0.1979(3) 0.35510(19) 0.0258(6) Uani d 1 . . O
O8A 0.2758(4) 0.1976(2) 0.48379(19) 0.0234(5) Uani d 1 . . O
N1A 0.2925(5) 0.7986(3) 0.5715(2) 0.0173(6) Uani d 1 . . N
N2A 0.2169(5) 0.2518(3) 0.4330(2) 0.0172(6) Uani d 1 . . N
C1A 0.3123(5) 0.4597(3) 0.4110(2) 0.0140(6) Uani d 1 . . C
C2A 0.3137(5) 0.6047(3) 0.4446(2) 0.0154(6) Uani d 1 . . C
C3A 0.2767(5) 0.6617(3) 0.5362(2) 0.0154(6) Uani d 1 . . C
C4A 0.2184(5) 0.5927(3) 0.5960(2) 0.0139(6) Uani d 1 . . C
C5A 0.1907(5) 0.4459(3) 0.5583(2) 0.0152(6) Uani d 1 . . C
C6A 0.2408(5) 0.3899(3) 0.4695(2) 0.0156(6) Uani d 1 . . C
O1B 0.7894(4) 0.6421(2) 0.18686(16) 0.0159(5) Uani d 1 . . O
O2B 0.5763(4) 0.4084(2) 0.11798(17) 0.0169(5) Uani d 1 . . O
O3B 0.7653(4) 0.3939(2) -0.17674(16) 0.0157(5) Uani d 1 . . O
O4B 0.9451(4) 0.6363(2) -0.10826(17) 0.0191(5) Uani d 1 . . O
O6B 0.6007(4) 0.1885(2) -0.01684(18) 0.0219(5) Uani d 1 . . O
O5B 0.4939(4) 0.2092(2) -0.14337(17) 0.0197(5) Uani d 1 . . O
O7B 0.8997(4) 0.8543(3) 0.02883(19) 0.0237(5) Uani d 1 . . O
O8B 1.0473(4) 0.8294(2) 0.14617(17) 0.0204(5) Uani d 1 . . O
N1B 0.5812(4) 0.2528(3) -0.0667(2) 0.0155(6) Uani d 1 . . N
N2B 0.9395(5) 0.7882(3) 0.0739(2) 0.0164(6) Uani d 1 . . N
C1B 0.7765(5) 0.5930(3) 0.1019(2) 0.0138(6) Uani d 1 . . C
C2B 0.6657(5) 0.4534(3) 0.0624(2) 0.0139(6) Uani d 1 . . C
C3B 0.6703(5) 0.3873(3) -0.0318(2) 0.0146(6) Uani d 1 . . C
C4B 0.7575(5) 0.4463(3) -0.0933(2) 0.0135(6) Uani d 1 . . C
C5B 0.8572(5) 0.5888(3) -0.0546(2) 0.0139(6) Uani d 1 . . C
C6B 0.8505(5) 0.6533(3) 0.0391(2) 0.0148(6) Uani d 1 . . C
N5 0.4168(5) 0.8138(3) 0.8301(2) 0.0234(7) Uani d 1 . . N
H5A 0.402332 0.758781 0.86083 0.028 Uiso calc 1 . . H
H5B 0.384926 0.770041 0.771132 0.028 Uiso calc 1 . . H
C13 0.2748(7) 0.9023(4) 0.8612(3) 0.0301(8) Uani d 1 . . C
H13A 0.140282 0.854724 0.851167 0.045 Uiso calc 1 . . H
H13B 0.305803 0.948445 0.925147 0.045 Uiso calc 1 . . H
H13C 0.286816 0.960727 0.827303 0.045 Uiso calc 1 . . H
C14 0.6298(7) 0.8783(4) 0.8427(3) 0.0317(9) Uani d 1 . . C
H14A 0.712923 0.816159 0.821396 0.047 Uiso calc 1 . . H
H14B 0.64767 0.936322 0.808511 0.047 Uiso calc 1 . . H
H14C 0.666657 0.92404 0.906355 0.047 Uiso calc 1 . . H
N6 1.1012(5) 0.8241(3) 0.3301(2) 0.0198(6) Uani d 1 . . N
H6A 1.068753 0.771496 0.273235 0.024 Uiso calc 1 . . H
H6B 1.109778 0.777325 0.366249 0.024 Uiso calc 1 . . H
C15 0.9397(6) 0.8977(4) 0.3583(3) 0.0262(8) Uani d 1 . . C
H15A 0.815406 0.84052 0.354221 0.039 Uiso calc 1 . . H
H15B 0.971972 0.953343 0.420146 0.039 Uiso calc 1 . . H
H15C 0.927235 0.946987 0.318716 0.039 Uiso calc 1 . . H
C16 1.3007(6) 0.9053(3) 0.3342(3) 0.0230(7) Uani d 1 . . C
H16A 1.39863 0.852514 0.315326 0.034 Uiso calc 1 . . H
H16B 1.293706 0.95466 0.294307 0.034 Uiso calc 1 . . H
H16C 1.338443 0.961017 0.395737 0.034 Uiso calc 1 . . H



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1B . 2.329(2) ?
Ag1 O2A . 2.364(2) ?
Ag1 O1A . 2.431(2) ?
Ag1 O2B . 2.480(3) ?
Ag2 O4B 1_456 2.323(2) ?
Ag2 O3A . 2.343(2) ?
Ag2 O4A . 2.402(2) ?
Ag2 O3B 1_456 2.404(2) ?
O1A C1A . 1.231(4) ?
O2A C2A . 1.245(4) ?
O3A C4A . 1.240(4) ?
O4A C5A . 1.253(4) ?
O5A N1A . 1.237(4) ?
O6A N1A . 1.232(4) ?
O7A N2A . 1.224(4) ?
O8A N2A . 1.236(4) ?
N1A C3A . 1.454(4) ?
N2A C6A . 1.462(4) ?
C1A C6A . 1.422(5) ?
C1A C2A . 1.555(5) ?
C2A C3A . 1.409(5) ?
C3A C4A . 1.412(5) ?
C4A C5A . 1.552(5) ?
C5A C6A . 1.399(5) ?
O1B C1B . 1.250(4) ?
O2B C2B . 1.252(4) ?
O3B C4B . 1.246(4) ?
O4B C5B . 1.239(4) ?
O6B N1B . 1.235(4) ?
O5B N1B . 1.223(4) ?
O7B N2B . 1.228(4) ?
O8B N2B . 1.231(4) ?
N1B C3B . 1.457(4) ?
N2B C6B . 1.460(4) ?
C1B C6B . 1.411(4) ?
C1B C2B . 1.547(5) ?
C2B C3B . 1.417(5) ?
C3B C4B . 1.414(4) ?
C4B C5B . 1.552(5) ?
C5B C6B . 1.409(5) ?
N5 C14 . 1.484(6) ?
N5 C13 . 1.489(5) ?
N5 H5A . 0.89 ?
N5 H5B . 0.89 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
N6 C15 . 1.483(5) ?
N6 C16 . 1.490(5) ?
N6 H6A . 0.89 ?
N6 H6B . 0.89 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?

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
O1B Ag1 O2A 135.52(9) . . ?
O1B Ag1 O1A 153.36(8) . . ?
O2A Ag1 O1A 67.52(8) . . ?
O1B Ag1 O2B 66.94(8) . . ?
O2A Ag1 O2B 152.83(9) . . ?
O1A Ag1 O2B 96.31(8) . . ?
O4B Ag2 O3A 106.52(9) 1_456 . ?
O4B Ag2 O4A 165.49(10) 1_456 . ?
O3A Ag2 O4A 67.96(8) . . ?
O4B Ag2 O3B 68.52(8) 1_456 1_456 ?
O3A Ag2 O3B 171.64(9) . 1_456 ?
O4A Ag2 O3B 118.49(8) . 1_456 ?
C1A O1A Ag1 116.5(2) . . ?
C2A O2A Ag1 117.2(2) . . ?
C4A O3A Ag2 119.3(2) . . ?
C5A O4A Ag2 117.1(2) . . ?
O6A N1A O5A 123.6(3) . . ?
O6A N1A C3A 118.6(3) . . ?
O5A N1A C3A 117.8(3) . . ?
O7A N2A O8A 124.6(3) . . ?
O7A N2A C6A 118.2(3) . . ?
O8A N2A C6A 117.3(3) . . ?
O1A C1A C6A 125.5(3) . . ?
O1A C1A C2A 116.9(3) . . ?
C6A C1A C2A 117.6(3) . . ?
O2A C2A C3A 126.1(3) . . ?
O2A C2A C1A 116.0(3) . . ?
C3A C2A C1A 117.9(3) . . ?
C2A C3A C4A 123.6(3) . . ?
C2A C3A N1A 119.1(3) . . ?
C4A C3A N1A 117.3(3) . . ?
O3A C4A C3A 125.6(3) . . ?
O3A C4A C5A 116.2(3) . . ?
C3A C4A C5A 118.1(3) . . ?
O4A C5A C6A 125.6(3) . . ?
O4A C5A C4A 116.1(3) . . ?
C6A C5A C4A 118.2(3) . . ?
C5A C6A C1A 123.8(3) . . ?
C5A C6A N2A 119.0(3) . . ?
C1A C6A N2A 117.2(3) . . ?
C1B O1B Ag1 118.1(2) . . ?
C2B O2B Ag1 115.0(2) . . ?
C4B O3B Ag2 116.9(2) . 1_654 ?
CB O4B Ag2 119.7(2) . 1_654 ?
O5B N1B O6B 123.6(3) . . ?
O5B N1B C3B 119.0(3) . . ?
O6B N1B C3B 117.5(3) . . ?
O7B N2B O8B 123.8(3) . . ?
O7B N2B C6B 117.2(3) . . ?
O8B N2B C6B 119.0(3) . . ?
O1B C1B C6B 126.2(3) . . ?
O1B C1B C2B 116.4(3) . . ?
C6B C1B C2B 117.3(3) . . ?
O2B C2B C3B 125.2(3) . . ?
O2B C2B C1B 115.8(3) . . ?
C3B C2B C1B 118.9(3) . . ?
C4B C3B C2B 122.8(3) . . ?
C4B C3B N1B 118.6(3) . . ?
C2B C3B N1B 118.5(3) . . ?
O3B C4B C3B 126.0(3) . . ?
O3B C4B C5B 116.0(3) . . ?
C3B C4B C5B 118.0(3) . . ?
O4B C5B C6B 124.5(3) . . ?
O4B C5B C4B 117.0(3) . . ?
C6B C5B C4B 118.4(3) . . ?
C5B C6B C1B 123.6(3) . . ?
C5B C6B N2B 117.8(3) . . ?
C1B C6B N2B 118.4(3) . . ?
C14 N5 C13 113.7(3) . . ?
C14 N5 H5A 108.8 . . ?
C13 N5 H5A 108.8 . . ?
C14 N5 H5B 108.8 . . ?
C13 N5 H5B 108.8 . . ?
H5A N5 H5B 107.7 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N6 C16 113.4(3) . . ?
C15 N6 H6A 108.9 . . ?
C16 N6 H6A 108.9 . . ?
C15 N6 H6B 108.9 . . ?
C16 N6 H6B 108.9 . . ?
H6A N6 H6B 107.7 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1A C1A C6A -169.7(3) . . . . ?
Ag1 O1A C1A C2A 9.4(4) . . . . ?
Ag1 O2A C2A C3A 153.8(3) . . . . ?
Ag1 O2A C2A C1A -25.3(4) . . . . ?
O1A C1A C2A O2A 10.4(5) . . . . ?
C6A C1A C2A O2A -170.4(3) . . . . ?
O1A C1A C2A C3A -168.8(3) . . . . ?
C6A C1A C2A C3A 10.4(5) . . . . ?
O2A C2A C3A C4A 174.2(3) . . . . ?
C1A C2A C3A C4A -6.8(5) . . . . ?
O2A C2A C3A N1A -3.8(6) . . . . ?
C1A C2A C3A N1A 175.3(3) . . . . ?
O6A N1A C3A C2A -139.9(3) . . . . ?
O5A N1A C3A C2A 39.9(5) . . . . ?
O6A N1A C3A C4A 42.1(5) . . . . ?
O5A N1A C3A C4A -138.2(3) . . . . ?
Ag2 O3A C4A C3A 160.6(3) . . . . ?
Ag2 O3A C4A C5A -15.9(4) . . . . ?
C2A C3A C4A O3A -177.3(3) . . . . ?
N1A C3A C4A O3A 0.7(5) . . . . ?
C2A C3A C4A C5A -0.9(5) . . . . ?
N1A C3A C4A C5A 177.1(3) . . . . ?
Ag2 O4A C5A C6A -167.8(3) . . . . ?
Ag2 O4A C5A C4A 12.0(4) . . . . ?
O3A C4A C5A O4A 2.2(5) . . . . ?
C3A C4A C5A O4A -174.6(3) . . . . ?
O3A C4A C5A C6A -178.0(3) . . . . ?
C3A C4A C5A C6A 5.2(5) . . . . ?
O4A C5A C6A C1A 178.6(3) . . . . ?
C4A C5A C6A C1A -1.2(5) . . . . ?
O4A C5A C6A N2A -0.6(6) . . . . ?
C4A C5A C6A N2A 179.6(3) . . . . ?
O1A C1A C6A C5A 172.7(4) . . . . ?
C2A C1A C6A C5A -6.5(5) . . . . ?
O1A C1A C6A N2A -8.1(6) . . . . ?
C2A C1A C6A N2A 172.7(3) . . . . ?
O7A N2A C6A C5A 135.0(4) . . . . ?
O8A N2A C6A C5A -44.2(5) . . . . ?
O7A N2A C6A C1A -44.3(5) . . . . ?
O8A N2A C6A C1A 136.5(3) . . . . ?
Ag1 O1B C1B C6B 150.7(3) . . . . ?
Ag1 O1B C1B C2B -28.4(4) . . . . ?
Ag1 O2B C2B C3B -166.6(3) . . . . ?
Ag1 O2B C2B C1B 12.7(4) . . . . ?
O1B C1B C2B O2B 9.3(4) . . . . ?
C6B C1B C2B O2B -169.8(3) . . . . ?
O1B C1B C2B C3B -171.3(3) . . . . ?
C6B C1B C2B C3B 9.6(5) . . . . ?
O2B C2B C3B C4B 173.8(3) . . . . ?
C1B C2B C3B C4B -5.5(5) . . . . ?
O2B C2B C3B N1B -6.1(5) . . . . ?
C1B C2B C3B N1B 174.5(3) . . . . ?
O5B N1B C3B C4B -36.1(5) . . . . ?
O6B N1B C3B C4B 143.1(3) . . . . ?
O5B N1B C3B C2B 143.9(3) . . . . ?
O6B N1B C3B C2B -36.9(5) . . . . ?
Ag2 O3B C4B C3B -165.8(3) 1_654 . . . ?
Ag2 O3B C4B C5B 12.9(4) 1_654 . . . ?
C2B C3B C4B O3B -179.5(3) . . . . ?
N1B C3B C4B O3B 0.4(5) . . . . ?
C2B C3B C4B C5B 1.8(5) . . . . ?
N1B C3B C4B C5B -178.3(3) . . . . ?
Ag2 O4B C5B C6B 168.9(3) 1_654 . . . ?
Ag2 O4B C5B C4B -7.9(4) 1_654 . . . ?
O3B C4B C5B O4B -3.9(5) . . . . ?
C3B C4B C5B O4B 175.0(3) . . . . ?
O3B C4B C5B C6B 179.2(3) . . . . ?
C3B C4B C5B C6B -2.0(5) . . . . ?
O4B C5B C6B C1B -170.0(3) . . . . ?
C4B C5B C6B C1B 6.7(5) . . . . ?
O4B C5B C6B N2B 5.2(5) . . . . ?
C4B C5B C6B N2B -178.1(3) . . . . ?
O1B C1B C6B C5B 170.6(3) . . . . ?
C2B C1B C6B C5B -10.4(5) . . . . ?
O1B C1B C6B N2B -4.5(5) . . . . ?
C2B C1B C6B N2B 174.5(3) . . . . ?
O7B N2B C6B C5B 45.5(5) . . . . ?
O8B N2B C6B C5B -135.1(3) . . . . ?
O7B N2B C6B C1B -139.1(3) . . . . ?
O8B N2B C6B C1B 40.3(5) . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_s36_cuna
_database_code_depnum_ccdc_archive 'CCDC 1894334'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boakovi? Institute
Croatia
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_date             2017-04-05T10:54:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_chemical_formula_moiety         'C6 H4 Cu N2 O10'
_chemical_formula_sum            'C6 H4 Cu N2 O10'
_chemical_formula_weight         327.65

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.6610(4)
_cell_length_b                   6.8410(3)
_cell_length_c                   14.3353(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.453(4)
_cell_angle_gamma                90
_cell_volume                     939.43(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1768
_cell_measurement_theta_min      3.1065
_cell_measurement_theta_max      75.5404
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.64185
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            3539
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_theta_min         6.23
_diffrn_reflns_theta_max         75.65
_diffrn_reflns_theta_full        75.65
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             966
_reflns_number_gt                919
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1056
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_number_reflns         966
_refine_ls_number_parameters     95
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+2.5433P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.75 0.00119(8) 0 0.0270(2) Uani d S 1 . . Cu
O1 0.6399(2) 0.1985(3) 0.06891(13) 0.0343(5) Uani d . 1 . . O
O2 0.8851(2) 0.0487(3) 0.12904(15) 0.0348(5) Uani d . 1 . . O
O3 1.1164(2) 0.1414(4) 0.25528(19) 0.0504(6) Uani d . 1 . . O
O4 1.0579(3) 0.0294(4) 0.3849(2) 0.0523(7) Uani d . 1 . . O
O5 0.8597(2) -0.2149(4) -0.05230(17) 0.0426(5) Uani d D 1 . . O
H5A 0.931(6) -0.264(12) -0.009(4) 0.15(3) Uiso d D 1 . . H
H5B 0.898(6) -0.185(10) -0.106(3) 0.12(3) Uiso d D 1 . . H
N1 1.0344(2) 0.1096(3) 0.31216(17) 0.0292(5) Uani d . 1 . . N
C1 0.6836(3) 0.2277(4) 0.15334(18) 0.0270(5) Uani d . 1 . . C
C2 0.8295(3) 0.1448(4) 0.18807(18) 0.0270(5) Uani d . 1 . . C
C3 0.8886(3) 0.1780(4) 0.28135(19) 0.0288(6) Uani d . 1 . . C



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 2_655 2.019(2) ?
Cu1 O5 . 2.019(2) ?
Cu1 O1 2_655 2.050(2) ?
Cu1 O1 . 2.050(2) ?
Cu1 O2 2_655 2.146(2) ?
Cu1 O2 . 2.146(2) ?
O1 C1 . 1.245(3) ?
O2 C2 . 1.247(3) ?
O3 N1 . 1.227(3) ?
O4 N1 . 1.175(4) ?
O5 H5A . 0.93(2) ?
O5 H5B . 0.93(2) ?
N1 C3 . 1.496(3) ?
C1 C3 7_655 1.396(4) ?
C1 C2 . 1.541(4) ?
C2 C3 . 1.403(4) ?
C3 C1 7_655 1.396(4) ?

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
O5 Cu1 O5 85.87(15) 2_655 . ?
O5 Cu1 O1 172.41(9) 2_655 2_655 ?
O5 Cu1 O1 88.45(10) . 2_655 ?
O5 Cu1 O1 88.45(10) 2_655 . ?
O5 Cu1 O1 172.41(9) . . ?
O1 Cu1 O1 97.64(12) 2_655 . ?
O5 Cu1 O2 98.11(9) 2_655 2_655 ?
O5 Cu1 O2 94.63(9) . 2_655 ?
O1 Cu1 O2 77.32(8) 2_655 2_655 ?
O1 Cu1 O2 91.15(8) . 2_655 ?
O5 Cu1 O2 94.63(9) 2_655 . ?
O5 Cu1 O2 98.11(9) . . ?
O1 Cu1 O2 91.15(8) 2_655 . ?
O1 Cu1 O2 77.32(8) . . ?
O2 Cu1 O2 162.58(13) 2_655 . ?
C1 O1 Cu1 116.26(19) . . ?
C2 O2 Cu1 113.42(18) . . ?
Cu1 O5 H5A 113(5) . . ?
Cu1 O5 H5B 116(4) . . ?
H5A O5 H5B 107(4) . . ?
O4 N1 O3 127.3(3) . . ?
O4 N1 C3 118.3(3) . . ?
O3 N1 C3 114.3(2) . . ?
O1 C1 C3 126.2(3) . 7_655 ?
O1 C1 C2 115.8(2) . . ?
C3 C1 C2 118.0(2) 7_655 . ?
O2 C2 C3 125.1(3) . . ?
O2 C2 C1 115.6(2) . . ?
C3 C2 C1 119.4(2) . . ?
C1 C3 C2 122.5(2) 7_655 . ?
C1 C3 N1 118.7(2) 7_655 . ?
C2 C3 N1 118.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cu1 O1 C1 83.4(2) 2_655 . . . ?
O5 Cu1 O1 C1 41.9(7) . . . . ?
O1 Cu1 O1 C1 -101.2(2) 2_655 . . . ?
O2 Cu1 O1 C1 -178.5(2) 2_655 . . . ?
O2 Cu1 O1 C1 -11.71(19) . . . . ?
O5 Cu1 O2 C2 -78.0(2) 2_655 . . . ?
O5 Cu1 O2 C2 -164.4(2) . . . . ?
O1 Cu1 O2 C2 107.0(2) 2_655 . . . ?
O1 Cu1 O2 C2 9.4(2) . . . . ?
O2 Cu1 O2 C2 58.99(19) 2_655 . . . ?
Cu1 O1 C1 C3 -165.9(2) . . . 7_655 ?
Cu1 O1 C1 C2 12.1(3) . . . . ?
Cu1 O2 C2 C3 172.6(2) . . . . ?
Cu1 O2 C2 C1 -6.3(3) . . . . ?
O1 C1 C2 O2 -3.5(4) . . . . ?
C3 C1 C2 O2 174.6(3) 7_655 . . . ?
O1 C1 C2 C3 177.5(2) . . . . ?
C3 C1 C2 C3 -4.4(4) 7_655 . . . ?
O2 C2 C3 C1 -174.2(3) . . . 7_655 ?
C1 C2 C3 C1 4.6(4) . . . 7_655 ?
O2 C2 C3 N1 5.6(4) . . . . ?
C1 C2 C3 N1 -175.5(2) . . . . ?
O4 N1 C3 C1 44.4(4) . . . 7_655 ?
O3 N1 C3 C1 -137.3(3) . . . 7_655 ?
O4 N1 C3 C2 -135.5(3) . . . . ?
O3 N1 C3 C2 42.8(4) . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_s176_100k_5
_database_code_depnum_ccdc_archive 'CCDC 1894337'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boakovi? Institute
Croatia
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_date             2018-11-07T15:32:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_sum            'C78 H48 Fe2 N18 Na2 O30'
_chemical_formula_moiety         'C18 N6 Na O24, 2(C30 H24 Fe N6), 6(O), Na'
_chemical_formula_weight         1875.02

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

# CRYSTAL DATA

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 y,x,1/2-z
4 -x+y,-x,z
5 -x,-x+y,1/2-z
6 x-y,-y,1/2-z
7 -x,-y,-z
8 y,-x+y,-z
9 -y,-x,1/2+z
10 x-y,x,-z
11 x,x-y,1/2+z
12 -x+y,y,1/2+z

_cell_length_a                   14.4820(8)
_cell_length_b                   14.4820(8)
_cell_length_c                   21.7912(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3957.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2803
_cell_measurement_theta_min      4.067
_cell_measurement_theta_max      76.002
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.22044
_exptl_absorpt_correction_T_max  1
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            10484
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_theta_min         3.524
_diffrn_reflns_theta_max         63.665
_diffrn_reflns_theta_full        63.665
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_reflns_number_total             2180
_reflns_number_gt                1690
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2312
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         2180
_refine_ls_number_parameters     227
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1669P)²+0.1849P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Na1 1 0 0.25 0.224(8) Uani d 1 . . Na
O1 0.8974(4) 0.0607(4) 0.2996(3) 0.157(2) Uani d 1 . . O
O2 0.5805(5) 0.0738(6) 0.2924(2) 0.177(3) Uani d 1 . . O
N1 0.7764(6) 0.1423(5) 0.3525(3) 0.137(2) Uani d 1 . . N
C1 0.8077(5) 0.0359(4) 0.2786(3) 0.1064(16) Uani d 1 . . C
C2 0.6402(5) 0.0408(5) 0.2751(2) 0.1073(17) Uani d 1 . . C
C3 0.7408(5) 0.0706(4) 0.3009(2) 0.0993(14) Uani d 1 . . C
O3A 0.8714(11) 0.2271(11) 0.3345(5) 0.132(6) Uani d 0.355(12) A 1 O
O4A 0.744(2) 0.1220(17) 0.3957(7) 0.167(9) Uani d 0.355(12) A 1 O
O3B 0.7575(8) 0.2198(8) 0.3551(5) 0.153(4) Uani d 0.645(12) A 2 O
O4B 0.8152(12) 0.1149(10) 0.4015(6) 0.196(7) Uani d 0.645(12) A 2 O
Fe1 0.666667 0.333333 0.56854(4) 0.0581(4) Uani d 1 . . Fe
N2 0.5375(3) 0.2942(3) 0.61616(14) 0.0682(8) Uani d 1 . . N
N3 0.5655(2) 0.2090(2) 0.51991(13) 0.0634(7) Uani d 1 . . N
C4 0.5294(4) 0.3438(4) 0.66704(18) 0.0831(12) Uani d 1 . . C
H4 0.590794 0.402686 0.681981 0.1 Uiso calc 1 . . H
C5 0.4354(5) 0.3114(5) 0.6974(2) 0.0965(15) Uani d 1 . . C
H5 0.433481 0.346752 0.732611 0.116 Uiso calc 1 . . H
C6 0.3435(4) 0.2254(4) 0.6750(2) 0.0989(16) Uani d 1 . . C
H6 0.278515 0.203194 0.694393 0.119 Uiso calc 1 . . H
C7 0.3486(4) 0.1729(4) 0.6236(2) 0.0864(13) Uani d 1 . . C
H7 0.287313 0.114553 0.608158 0.104 Uiso calc 1 . . H
C8 0.4472(3) 0.2084(3) 0.59502(19) 0.0703(10) Uani d 1 . . C
C9 0.4634(3) 0.1602(3) 0.53958(16) 0.0681(9) Uani d 1 . . C
C10 0.3824(4) 0.0738(3) 0.5088(2) 0.0841(12) Uani d 1 . . C
H10 0.31287 0.040482 0.523573 0.101 Uiso calc 1 . . H
C11 0.4066(4) 0.0387(4) 0.4565(2) 0.0939(14) Uani d 1 . . C
H11 0.352992 -0.017862 0.434661 0.113 Uiso calc 1 . . H
C12 0.5094(4) 0.0865(4) 0.4364(2) 0.0862(12) Uani d 1 . . C
H12 0.526864 0.062349 0.401135 0.103 Uiso calc 1 . . H
C13 0.5872(3) 0.1715(4) 0.46918(18) 0.0729(11) Uani d 1 . . C
H13 0.657357 0.203864 0.45544 0.088 Uiso calc 1 . . H
Na2 0.666667 0.333333 0.3005(9) 0.196(7) Uani d 0.5 . . Na
O5A 0.911(3) 0.056(2) 0.449(2) 0.46(4) Uani d 0.67(4) B 1 O
O5B 1.025(4) 0.102(3) 0.407(3) 0.42(5) Uani d 0.33(4) B 2 O



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O1 . 2.336(7) ?
O1 C1 . 1.248(7) ?
O2 C2 . 1.238(7) ?
N1 O4A . 1.024(14) ?
N1 O3B . 1.282(11) ?
N1 O4B . 1.354(13) ?
N1 O3A . 1.365(14) ?
N1 C3 . 1.440(8) ?
C1 C3 . 1.384(8) ?
C2 C3 . 1.413(8) ?
O3B Na2 . 2.831(15) ?
Fe1 N2 . 1.959(3) ?
Fe1 N3 . 1.968(3) ?
N2 C8 . 1.357(6) ?
N2 C4 . 1.358(5) ?
N3 C13 . 1.336(5) ?
N3 C9 . 1.352(5) ?
C4 C5 . 1.369(6) ?
C4 H4 . 0.93 ?
C5 C6 . 1.380(8) ?
C5 H5 . 0.93 ?
C6 C7 . 1.375(8) ?
C6 H6 . 0.93 ?
C7 C8 . 1.399(6) ?
C7 H7 . 0.93 ?
C8 C9 . 1.472(6) ?
C9 C10 . 1.386(6) ?
C10 C11 . 1.362(8) ?
C10 H10 . 0.93 ?
C11 C12 . 1.363(7) ?
C11 H11 . 0.93 ?
C12 C13 . 1.382(6) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O1 119.80(2) 3_765 5 ?
O1 Na1 O1 172.2(3) 3_765 4_645 ?
O1 Na1 O1 67.97(3) 5 4_645 ?
O3B N1 O4B 121.6(11) . . ?
O4A N1 O3A 129.2(13) . . ?
O4A N1 C3 124.2(12) . . ?
O3B N1 C3 120.6(7) . . ?
O4B N1 C3 117.1(9) . . ?
O3A N1 C3 105.1(7) . . ?
O1 C1 C3 125.7(6) . . ?
O2 C2 C3 125.0(6) . . ?
C1 C3 C2 123.5(5) . . ?
C1 C3 N1 118.2(6) . . ?
C2 C3 N1 118.3(6) . . ?
N1 O3B Na2 148.7(8) . . ?
N2 Fe1 N2 94.53(18) . 2_655 ?
N2 Fe1 N2 124.37(15) . 3_665 ?
N2 Fe1 N2 140.49(15) 2_655 3_665 ?
N2 Fe1 N3 173.98(15) . 2_655 ?
N2 Fe1 N3 81.61(14) 2_655 2_655 ?
N2 Fe1 N3 60.15(10) 3_665 2_655 ?
N2 Fe1 N3 119.17(12) . 3_665 ?
N2 Fe1 N3 144.47(15) 2_655 3_665 ?
N3 Fe1 N3 65.62(10) 2_655 3_665 ?
N2 Fe1 N3 90.41(13) 2_655 . ?
N2 Fe1 N3 100.96(8) 3_665 . ?
N3 Fe1 N3 93.74(14) 2_655 . ?
N3 Fe1 N3 104.49(8) 3_665 . ?
C8 N2 C4 117.6(4) . . ?
C8 N2 Fe1 115.4(3) . . ?
C4 N2 Fe1 127.0(3) . . ?
C13 N3 C9 117.9(3) . . ?
C13 N3 Fe1 126.8(3) . . ?
C9 N3 Fe1 115.3(2) . . ?
N2 C4 C5 123.2(5) . . ?
N2 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N2 C8 C7 121.6(4) . . ?
N2 C8 C9 113.8(3) . . ?
C7 C8 C9 124.5(4) . . ?
N3 C9 C10 122.0(4) . . ?
N3 C9 C8 113.9(3) . . ?
C10 C9 C8 124.2(4) . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 122.5(4) . . ?
N3 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O3B Na2 O3B 103.6(5) . 2_655 ?



# start Validation Reply Form
_vrf_REFNR01_s176_100k_5         
;
PROBLEM: Ratio of reflections to parameters is < 10 for a
RESPONSE: The crystals diffracted only to the maximum resolution
of 0.86 A. At higher resolution there were no observed reflections,
so the data set was cut off at 0.86 A.
;
_vrf_THETM01_s176_100k_5         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.590
RESPONSE: The crystals diffracted only to the maximum resolution
of 0.86 A. At higher resolution there were no observed reflections,
so the data set was cut off at 0.86 A.
;
_vrf_PLAT260_s176_100k_5         
;
PROBLEM: Large Average Ueq of Residue Including       O5A      0.461 Check 
RESPONSE: The water molecule O5 is disordered over two positions (O5A and
O5B).
;
_vrf_PLAT088_s176_100k_5         
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.60 Note  
RESPONSE:  The value of sine(theta_max)/wavelength is less than 0.590
RESPONSE: The crystals diffracted only to the maximum resolution
of 0.86 A. At higher resolution there were no observed reflections,
so the data set was cut off at 0.86 A. However, refinement of the disorder
required more parameters.
;
_vrf_PLAT430_s176_100k_5         
;
PROBLEM: Short Inter D...A Contact  O1       ..O5B      .       2.85 Ang.  
RESPONSE: The structure is disordered, so H atoms of the water molecule 
(O5A and O5B) could not be located. This is probably and intermolecular
hydrogen bond.
;

# end Validation Reply Form

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_s41_cona
_database_code_depnum_ccdc_archive 'CCDC 1894336'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boakovi? Institute
Croatia
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

_audit_creation_date             2017-04-06T13:58:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_chemical_formula_moiety         'C6 H2 Co1 N2 O9'
_chemical_formula_sum            'C6 H4 Co N2 O10'
_chemical_formula_weight         323.04

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.7318(4)
_cell_length_b                   6.8338(4)
_cell_length_c                   14.4055(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.472(4)
_cell_angle_gamma                90
_cell_volume                     947.58(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1046
_cell_measurement_theta_min      5.1481
_cell_measurement_theta_max      75.7737
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    14.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            1820
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_theta_min         6.21
_diffrn_reflns_theta_max         75.95
_diffrn_reflns_theta_full        75.95
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             964
_reflns_number_gt                910
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1141
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.231
_refine_ls_number_reflns         964
_refine_ls_number_parameters     95
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+1.7844P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.75 0.00373(10) 0 0.0211(3) Uani d S 1 . . Co
O1 0.6358(2) 0.2056(4) 0.06963(15) 0.0263(5) Uani d . 1 . . O
O2 0.8780(2) 0.0494(4) 0.12660(16) 0.0256(5) Uani d . 1 . . O
O3 1.1141(3) 0.1403(5) 0.2520(2) 0.0413(7) Uani d . 1 . . O
O4 1.0619(3) 0.0282(5) 0.3821(2) 0.0450(7) Uani d . 1 . . O
O5 0.8648(3) -0.2157(4) -0.05153(19) 0.0360(6) Uani d D 1 . . O
H5A 0.939(5) -0.280(11) -0.015(4) 0.10(3) Uiso d D 1 . . H
H5B 0.889(7) -0.211(14) -0.112(2) 0.13(3) Uiso d D 1 . . H
N1 1.0365(3) 0.1068(3) 0.30988(16) 0.0190(5) Uani d . 1 . . N
C1 0.6808(3) 0.2318(4) 0.1540(2) 0.0191(6) Uani d . 1 . . C
C2 0.8267(3) 0.1464(4) 0.1871(2) 0.0196(6) Uani d . 1 . . C
C3 0.8893(3) 0.1757(4) 0.2795(2) 0.0216(6) Uani d . 1 . . C



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O5 2_655 2.072(3) ?
Co1 O5 . 2.072(3) ?
Co1 O2 2_655 2.075(2) ?
Co1 O2 . 2.075(2) ?
Co1 O1 . 2.115(2) ?
Co1 O1 2_655 2.115(2) ?
O1 C1 . 1.243(4) ?
O2 C2 . 1.255(4) ?
O3 N1 . 1.226(4) ?
O4 N1 . 1.165(4) ?
O5 H5A . 0.94(2) ?
O5 H5B . 0.94(2) ?
N1 C3 . 1.511(4) ?
C1 C3 7_655 1.406(4) ?
C1 C2 . 1.544(4) ?
C2 C3 . 1.394(4) ?
C3 C1 7_655 1.406(4) ?

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
O5 Co1 O5 87.25(16) 2_655 . ?
O5 Co1 O2 97.95(10) 2_655 2_655 ?
O5 Co1 O2 94.56(10) . 2_655 ?
O5 Co1 O2 94.56(10) 2_655 . ?
O5 Co1 O2 97.95(10) . . ?
O2 Co1 O2 162.70(15) 2_655 . ?
O5 Co1 O1 87.33(11) 2_655 . ?
O5 Co1 O1 172.24(10) . . ?
O2 Co1 O1 91.69(9) 2_655 . ?
O2 Co1 O1 76.96(9) . . ?
O5 Co1 O1 172.24(10) 2_655 2_655 ?
O5 Co1 O1 87.33(11) . 2_655 ?
O2 Co1 O1 76.96(9) 2_655 2_655 ?
O2 Co1 O1 91.69(9) . 2_655 ?
O1 Co1 O1 98.58(14) . 2_655 ?
C1 O1 Co1 115.06(19) . . ?
C2 O2 Co1 116.17(19) . . ?
Co1 O5 H5A 123(4) . . ?
Co1 O5 H5B 122(5) . . ?
H5A O5 H5B 105(4) . . ?
O4 N1 O3 128.5(3) . . ?
O4 N1 C3 118.0(3) . . ?
O3 N1 C3 113.4(2) . . ?
O1 C1 C3 126.5(3) . 7_655 ?
O1 C1 C2 115.0(2) . . ?
C3 C1 C2 118.4(3) 7_655 . ?
O2 C2 C3 125.2(3) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 C1 121.9(3) . 7_655 ?
C2 C3 N1 119.6(2) . . ?
C1 C3 N1 118.5(2) 7_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Co1 O1 C1 84.0(2) 2_655 . . . ?
O5 Co1 O1 C1 38.3(8) . . . . ?
O2 Co1 O1 C1 -178.1(2) 2_655 . . . ?
O2 Co1 O1 C1 -11.3(2) . . . . ?
O1 Co1 O1 C1 -101.1(2) 2_655 . . . ?
O5 Co1 O2 C2 -77.6(2) 2_655 . . . ?
O5 Co1 O2 C2 -165.5(2) . . . . ?
O2 Co1 O2 C2 58.6(2) 2_655 . . . ?
O1 Co1 O2 C2 8.6(2) . . . . ?
O1 Co1 O2 C2 107.0(2) 2_655 . . . ?
Co1 O1 C1 C3 -165.9(2) . . . 7_655 ?
Co1 O1 C1 C2 11.9(3) . . . . ?
Co1 O2 C2 C3 172.9(2) . . . . ?
Co1 O2 C2 C1 -5.3(3) . . . . ?
O1 C1 C2 O2 -4.7(4) . . . . ?
C3 C1 C2 O2 173.4(3) 7_655 . . . ?
O1 C1 C2 C3 177.1(3) . . . . ?
C3 C1 C2 C3 -4.9(5) 7_655 . . . ?
O2 C2 C3 C1 -173.0(3) . . . 7_655 ?
C1 C2 C3 C1 5.1(5) . . . 7_655 ?
O2 C2 C3 N1 7.0(5) . . . . ?
C1 C2 C3 N1 -175.0(2) . . . . ?
O4 N1 C3 C2 -136.8(3) . . . . ?
O3 N1 C3 C2 42.0(4) . . . . ?
O4 N1 C3 C1 43.1(4) . . . 7_655 ?
O3 N1 C3 C1 -138.0(3) . . . 7_655 ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_s176_prizma
_database_code_depnum_ccdc_archive 'CCDC 1894335'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boakovi? Institute
Croatia
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;


_audit_creation_date             2018-09-05T11:28:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_sum            'C88 H65.5 Fe2 N20 Na2 O28.94'
_chemical_formula_moiety         
'C18 N6 Na2 O24, 2(C30 H24 Fe N6), C10 H9 N2, 4(H2 O), H2 O0.94'
_chemical_formula_weight         2025.34
_chemical_absolute_configuration unk

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.71760(10)
_cell_length_b                   28.5764(2)
_cell_length_c                   13.34970(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.0970(10)
_cell_angle_gamma                90
_cell_volume                     4400.87(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16683
_cell_measurement_theta_min      3.362
_cell_measurement_theta_max      76.271
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2078
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.44555
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            25935
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_max         76.418
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_reflns_number_total             14190
_reflns_number_gt                13836
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1234
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.042
_refine_ls_number_reflns         14190
_refine_ls_number_parameters     1306
_refine_ls_number_restraints     38
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+0.3181P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 4436 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0032(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Na1 0.53415(18) 0.42642(18) 0.23814(13) 0.0575(4) Uani d 1 . . Na
Na2 0.49468(13) 0.61879(18) -0.28006(11) 0.0483(3) Uani d 1 . . Na
O1C 0.6039(3) 0.5949(2) -0.1144(3) 0.0650(8) Uani d 1 . . O
O2C 0.4174(3) 0.5511(2) -0.2071(2) 0.0573(7) Uani d 1 . . O
O3C 0.4536(3) 0.4422(2) 0.0628(3) 0.0663(8) Uani d 1 . . O
O4C 0.6411(3) 0.4849(2) 0.1535(2) 0.0635(8) Uani d 1 . . O
O5C 0.2993(6) 0.4696(3) -0.2188(4) 0.1067(19) Uani d 1 . . O
O6C 0.2525(4) 0.4552(3) -0.0741(4) 0.0877(13) Uani d 1 . . O
O7C 0.7381(6) 0.5762(3) 0.1665(4) 0.117(2) Uani d 1 . . O
O8C 0.8018(5) 0.5825(3) 0.0304(4) 0.118(2) Uani d 1 . . O
N1C 0.3222(4) 0.4708(2) -0.1270(3) 0.0582(9) Uani d 1 . . N
N2C 0.7310(4) 0.5680(2) 0.0769(3) 0.0621(10) Uani d 1 . . N
C1C 0.5743(3) 0.5598(2) -0.0713(3) 0.0477(8) Uani d 1 . . C
C2C 0.4649(3) 0.5338(2) -0.1262(3) 0.0461(7) Uani d 1 . . C
C3C 0.4272(4) 0.4937(2) -0.0781(3) 0.0488(8) Uani d 1 . . C
C4C 0.4829(3) 0.4766(2) 0.0187(3) 0.0476(8) Uani d 1 . . C
C5C 0.5937(3) 0.5025(2) 0.0727(3) 0.0473(8) Uani d 1 . . C
C6C 0.6302(4) 0.5426(2) 0.0253(3) 0.0504(8) Uani d 1 . . C
O1A 0.5464(3) 0.5616(2) 0.6006(2) 0.0586(7) Uani d 1 . . O
O2A 0.3859(3) 0.6263(2) 0.5483(3) 0.0659(9) Uani d 1 . . O
O3A 0.2721(5) 0.5548(2) 0.2315(3) 0.0861(14) Uani d 1 . . O
O4A 0.4241(5) 0.4876(3) 0.2827(3) 0.0925(16) Uani d 1 . . O
O5A 0.2799(13) 0.6560(5) 0.2670(8) 0.085(3) Uani d 0.458(14) A 1 O
O5A1 0.281(3) 0.6681(5) 0.342(3) 0.250(19) Uani d 0.542(14) A 2 O
O6A 0.1937(16) 0.6488(7) 0.3849(9) 0.105(7) Uani d 0.458(14) A 1 O
O6A1 0.1462(15) 0.6225(10) 0.357(2) 0.202(14) Uani d 0.542(14) A 2 O
O7A 0.5963(6) 0.4542(3) 0.4164(4) 0.108(2) Uani d 1 . . O
O8A 0.6825(9) 0.5022(5) 0.5178(10) 0.101(5) Uani d 0.458(14) A 1 O
O8A1 0.5979(10) 0.4710(4) 0.5678(6) 0.099(4) Uani d 0.542(14) A 2 O
N1A 0.2514(6) 0.6325(3) 0.3511(4) 0.094(2) Uani d 1 . . N
N2A 0.5801(5) 0.4849(3) 0.4722(4) 0.0866(18) Uani d 1 . . N
C1A 0.4878(3) 0.5573(2) 0.5155(3) 0.0452(7) Uani d 1 . . C
C2A 0.3968(3) 0.5964(2) 0.4840(3) 0.0472(8) Uani d 1 . . C
C3A 0.3347(4) 0.5952(2) 0.3830(3) 0.0576(10) Uani d 1 . . C
C4A 0.3373(4) 0.5585(2) 0.3153(3) 0.0571(10) Uani d 1 . . C
C5A 0.4252(4) 0.5186(2) 0.3469(3) 0.0554(9) Uani d 1 . . C
C6A 0.4957(4) 0.5210(2) 0.4445(3) 0.0532(9) Uani d 1 . . C
O1B 0.5925(3) 0.1875(2) 0.2151(3) 0.0635(8) Uani d 1 . . O
O2B 0.4116(3) 0.1923(2) 0.3048(3) 0.0549(6) Uani d 1 . . O
O3B 0.4284(3) 0.3574(2) 0.2935(3) 0.0599(7) Uani d 1 . . O
O4B 0.5908(5) 0.3520(2) 0.1866(6) 0.110(2) Uani d 1 . . O
O5B 0.3106(6) 0.2491(3) 0.4263(5) 0.108(2) Uani d 1 . . O
O6B 0.2415(3) 0.3082(2) 0.3374(4) 0.0892(13) Uani d 1 . . O
O7B 0.7718(4) 0.3019(2) 0.1561(5) 0.0913(14) Uani d 1 . . O
O8B 0.7284(4) 0.2329(2) 0.1078(4) 0.0901(14) Uani d 1 . . O
N1B 0.3152(4) 0.2779(2) 0.3601(4) 0.0611(9) Uani d 1 . . N
N2B 0.7028(4) 0.2678(2) 0.1465(3) 0.0608(9) Uani d 1 . . N
C1B 0.5572(3) 0.2272(2) 0.2272(3) 0.0443(7) Uani d 1 . . C
C2B 0.4519(3) 0.2300(2) 0.2836(2) 0.0413(7) Uani d 1 . . C
C3B 0.4095(3) 0.2749(2) 0.3034(3) 0.0448(7) Uani d 1 . . C
C4B 0.4567(3) 0.3175(2) 0.2747(3) 0.0439(7) Uani d 1 . . C
C5B 0.5583(4) 0.3142(2) 0.2150(3) 0.0543(9) Uani d 1 . . C
C6B 0.6032(4) 0.2697(2) 0.1967(3) 0.0486(8) Uani d 1 . . C
Fe1 -0.05957(4) 0.31589(17) -0.20192(3) 0.03341(12) Uani d 1 . . Fe
N3 0.0820(3) 0.3307(2) -0.1036(2) 0.0434(6) Uani d 1 . . N
N4 -0.1324(3) 0.3463(2) -0.0963(2) 0.0416(6) Uani d 1 . . N
N5 -0.2053(2) 0.3065(2) -0.3001(2) 0.0411(6) Uani d 1 . . N
N6 -0.0621(3) 0.3757(2) -0.2743(2) 0.0431(6) Uani d 1 . . N
N7 -0.0581(2) 0.2522(2) -0.1462(2) 0.0401(6) Uani d 1 . . N
N8 0.0197(2) 0.2838(2) -0.3014(2) 0.0379(6) Uani d 1 . . N
C7 0.1911(3) 0.3215(3) -0.1140(3) 0.0548(9) Uani d 1 . . C
H7 0.204034 0.306123 -0.172426 0.066 Uiso calc 1 . . H
C8 0.2855(4) 0.3338(3) -0.0414(4) 0.0659(12) Uani d 1 . . C
H8 0.360561 0.327823 -0.051909 0.079 Uiso calc 1 . . H
C9 0.2666(5) 0.3551(3) 0.0466(4) 0.0707(14) Uani d 1 . . C
H9 0.328638 0.363226 0.097016 0.085 Uiso calc 1 . . H
C10 0.1558(5) 0.3640(2) 0.0590(4) 0.0631(11) Uani d 1 . . C
H10 0.141639 0.378064 0.118507 0.076 Uiso calc 1 . . H
C11 0.0641(3) 0.3521(2) -0.0174(3) 0.0462(8) Uani d 1 . . C
C12 -0.0589(4) 0.3623(2) -0.0147(3) 0.0467(8) Uani d 1 . . C
C13 -0.0974(5) 0.3875(2) 0.0616(3) 0.0622(11) Uani d 1 . . C
H13 -0.044618 0.399013 0.116232 0.075 Uiso calc 1 . . H
C14 -0.2136(5) 0.3953(2) 0.0562(4) 0.0656(12) Uani d 1 . . C
H14 -0.240606 0.41162 0.107663 0.079 Uiso calc 1 . . H
C15 -0.2898(4) 0.3787(2) -0.0262(4) 0.0605(10) Uani d 1 . . C
H15 -0.369093 0.38363 -0.031549 0.073 Uiso calc 1 . . H
C16 -0.2463(4) 0.3544(2) -0.1011(3) 0.0519(8) Uani d 1 . . C
H16 -0.297918 0.343329 -0.156996 0.062 Uiso calc 1 . . H
C17 -0.2734(3) 0.2687(2) -0.3086(3) 0.0528(9) Uani d 1 . . C
H17 -0.255651 0.244615 -0.261587 0.063 Uiso calc 1 . . H
C18 -0.3692(4) 0.2641(3) -0.3847(4) 0.0695(14) Uani d 1 . . C
H18 -0.414973 0.237379 -0.388436 0.083 Uiso calc 1 . . H
C19 -0.3960(4) 0.2991(3) -0.4541(4) 0.0795(18) Uani d 1 . . C
H19 -0.460283 0.296472 -0.505663 0.095 Uiso calc 1 . . H
C20 -0.3262(4) 0.3389(3) -0.4470(4) 0.0687(13) Uani d 1 . . C
H20 -0.342816 0.363251 -0.493342 0.082 Uiso calc 1 . . H
C21 -0.2313(3) 0.3411(2) -0.3690(3) 0.0468(8) Uani d 1 . . C
C22 -0.1492(3) 0.3805(2) -0.3551(3) 0.0480(8) Uani d 1 . . C
C23 -0.1553(5) 0.4184(3) -0.4201(4) 0.0682(12) Uani d 1 . . C
H23 -0.215652 0.421025 -0.475152 0.082 Uiso calc 1 . . H
C24 -0.0696(7) 0.4525(3) -0.4017(6) 0.0859(18) Uani d 1 . . C
H24 -0.070835 0.477919 -0.445263 0.103 Uiso calc 1 . . H
C25 0.0150(6) 0.4482(3) -0.3202(5) 0.0753(14) Uani d 1 . . C
H25 0.071693 0.471226 -0.306005 0.09 Uiso calc 1 . . H
C26 0.0179(4) 0.4096(2) -0.2572(4) 0.0544(9) Uani d 1 . . C
H26 0.077299 0.407029 -0.20132 0.065 Uiso calc 1 . . H
C27 -0.0994(3) 0.2388(2) -0.0626(3) 0.0494(8) Uani d 1 . . C
H27 -0.134344 0.261037 -0.02697 0.059 Uiso calc 1 . . H
C28 -0.0914(5) 0.1933(3) -0.0282(4) 0.0642(11) Uani d 1 . . C
H28 -0.122337 0.184982 0.028891 0.077 Uiso calc 1 . . H
C29 -0.0375(5) 0.1602(2) -0.0784(4) 0.0689(12) Uani d 1 . . C
H29 -0.029677 0.12953 -0.05505 0.083 Uiso calc 1 . . H
C30 0.0044(4) 0.1736(2) -0.1638(4) 0.0586(10) Uani d 1 . . C
H30 0.041448 0.151898 -0.199032 0.07 Uiso calc 1 . . H
C31 -0.0085(3) 0.2195(2) -0.1975(3) 0.0438(7) Uani d 1 . . C
C32 0.0292(3) 0.2371(2) -0.2895(3) 0.0427(7) Uani d 1 . . C
C33 0.0694(4) 0.2092(2) -0.3599(4) 0.0582(10) Uani d 1 . . C
H33 0.073141 0.176866 -0.351241 0.07 Uiso calc 1 . . H
C34 0.1042(4) 0.2298(3) -0.4441(4) 0.0645(12) Uani d 1 . . C
H34 0.133396 0.211524 -0.491475 0.077 Uiso calc 1 . . H
C35 0.0950(4) 0.2771(3) -0.4560(3) 0.0585(10) Uani d 1 . . C
H35 0.117226 0.291544 -0.512019 0.07 Uiso calc 1 . . H
C36 0.0524(3) 0.3034(2) -0.3838(3) 0.0481(8) Uani d 1 . . C
H36 0.046006 0.335696 -0.392366 0.058 Uiso calc 1 . . H
Fe2 0.98868(4) 0.61404(17) 0.70336(3) 0.03357(12) Uani d 1 . . Fe
N9 1.0631(3) 0.5730(2) 0.6146(2) 0.0397(6) Uani d 1 . . N
N10 0.8672(2) 0.6167(2) 0.5806(2) 0.0412(6) Uani d 1 . . N
N11 0.9164(3) 0.5602(2) 0.7613(2) 0.0403(6) Uani d 1 . . N
N12 1.1100(2) 0.60292(19) 0.8232(2) 0.0383(6) Uani d 1 . . N
N13 0.9128(3) 0.6604(2) 0.7809(2) 0.0393(6) Uani d 1 . . N
N14 1.0622(3) 0.6714(2) 0.6623(2) 0.0394(5) Uani d 1 . . N
C37 1.1668(3) 0.5521(2) 0.6384(3) 0.0466(7) Uani d 1 . . C
H37 1.210351 0.557154 0.702786 0.056 Uiso calc 1 . . H
C38 1.2119(4) 0.5235(2) 0.5716(4) 0.0599(10) Uani d 1 . . C
H38 1.283345 0.509038 0.591189 0.072 Uiso calc 1 . . H
C39 1.148767 0.516809 0.474872 0.0700(13) Uani d 1 . . C
H39 1.177045 0.497609 0.428557 0.084 Uiso calc 1 . . H
C40 1.0436(5) 0.5390(3) 0.4483(4) 0.0656(12) Uani d 1 . . C
H40 1.000989 0.535575 0.383044 0.079 Uiso calc 1 . . H
C41 1.0011(4) 0.5665(2) 0.5198(3) 0.0464(7) Uani d 1 . . C
C42 0.8891(3) 0.5907(2) 0.5014(3) 0.0451(7) Uani d 1 . . C
C43 0.8088(4) 0.5874(3) 0.4109(3) 0.0613(11) Uani d 1 . . C
H43 0.824976 0.569305 0.357226 0.074 Uiso calc 1 . . H
C44 0.7052(4) 0.6112(3) 0.4023(4) 0.0701(13) Uani d 1 . . C
H44 0.650225 0.609029 0.343108 0.084 Uiso calc 1 . . H
C45 0.6839(4) 0.6385(3) 0.4828(4) 0.0601(10) Uani d 1 . . C
H45 0.615274 0.655365 0.47782 0.072 Uiso calc 1 . . H
C46 0.7662(3) 0.6402(2) 0.5706(3) 0.0481(8) Uani d 1 . . C
H46 0.751252 0.658226 0.624868 0.058 Uiso calc 1 . . H
C47 0.8132(3) 0.5409(2) 0.7253(3) 0.0490(8) Uani d 1 . . C
H47 0.770739 0.552208 0.664672 0.059 Uiso calc 1 . . H
C48 0.7673(4) 0.5047(2) 0.7749(4) 0.0636(11) Uani d 1 . . C
H48 0.695284 0.492049 0.748236 0.076 Uiso calc 1 . . H
C49 0.8302(5) 0.4879(3) 0.8641(4) 0.0721(14) Uani d 1 . . C
H49 0.800731 0.463792 0.898803 0.086 Uiso calc 1 . . H
C50 0.9362(5) 0.5068(2) 0.9018(4) 0.0616(11) Uani d 1 . . C
H50 0.980234 0.495046 0.961256 0.074 Uiso calc 1 . . H
C51 0.9774(3) 0.5435(2) 0.8505(3) 0.0443(7) Uani d 1 . . C
C52 1.0877(3) 0.5681(2) 0.8852(3) 0.0430(7) Uani d 1 . . C
C53 1.1644(4) 0.5573(2) 0.9741(3) 0.0533(9) Uani d 1 . . C
H53 1.147157 0.533219 1.015966 0.064 Uiso calc 1 . . H
C54 1.2654(4) 0.5821(3) 0.9997(3) 0.0615(11) Uani d 1 . . C
H54 1.316246 0.575671 1.059781 0.074 Uiso calc 1 . . H
C55 1.2904(3) 0.6167(3) 0.9348(3) 0.0545(9) Uani d 1 . . C
H55 1.35957 0.633309 0.949305 0.065 Uiso calc 1 . . H
C56 1.2105(3) 0.6263(2) 0.8473(3) 0.0455(7) Uani d 1 . . C
H56 1.227198 0.649869 0.803941 0.055 Uiso calc 1 . . H
C57 0.8357(3) 0.6511(2) 0.8428(3) 0.0468(8) Uani d 1 . . C
H57 0.813167 0.620238 0.850312 0.056 Uiso calc 1 . . H
C58 0.7894(4) 0.6860(3) 0.8953(3) 0.0572(9) Uani d 1 . . C
H58 0.735667 0.678654 0.936559 0.069 Uiso calc 1 . . H
C59 0.8235(5) 0.7316(3) 0.8860(4) 0.0626(11) Uani d 1 . . C
H59 0.794495 0.755417 0.921765 0.075 Uiso calc 1 . . H
C60 0.9017(4) 0.7413(2) 0.8225(3) 0.0553(9) Uani d 1 . . C
H60 0.925555 0.771971 0.814865 0.066 Uiso calc 1 . . H
C61 0.9442(3) 0.7054(2) 0.7704(3) 0.0423(7) Uani d 1 . . C
C62 1.0289(3) 0.7120(2) 0.7010(3) 0.0427(7) Uani d 1 . . C
C63 1.0706(4) 0.7548(2) 0.6774(4) 0.0571(9) Uani d 1 . . C
H63 1.043699 0.782106 0.703254 0.069 Uiso calc 1 . . H
C64 1.1534(5) 0.7570(2) 0.6147(4) 0.0643(11) Uani d 1 . . C
H64 1.183425 0.78563 0.598789 0.077 Uiso calc 1 . . H
C65 1.1899(4) 0.7161(3) 0.5767(4) 0.0600(10) Uani d 1 . . C
H65 1.245708 0.716508 0.535031 0.072 Uiso calc 1 . . H
C66 1.1424(3) 0.6741(2) 0.6012(3) 0.0488(8) Uani d 1 . . C
H66 1.16675 0.646595 0.574368 0.059 Uiso calc 1 . . H
N15 0.3464(5) 0.2380(4) -0.2422(6) 0.110(2) Uani d 1 . . N
C76 0.3549(6) 0.3183(5) -0.3597(6) 0.108(3) Uani d 1 . . C
H76 0.312262 0.293044 -0.390227 0.13 Uiso calc 0.5 . . H
C67 0.3467(8) 0.1972(4) -0.1933(9) 0.119(3) Uani d 1 . . C
H67 0.28853 0.175613 -0.215971 0.143 Uiso calc 1 . . H
C68 0.4291(10) 0.1861(5) -0.1117(11) 0.140(4) Uani d 1 . . C
H68 0.426199 0.15779 -0.077758 0.168 Uiso calc 1 . . H
C69 0.5171(11) 0.2177(5) -0.0804(11) 0.144(5) Uani d 1 . . C
H69 0.576586 0.210175 -0.027114 0.173 Uiso calc 1 . . H
C70 0.5169(8) 0.2603(4) -0.1277(9) 0.119(3) Uani d 1 . . C
H70 0.572426 0.282855 -0.10435 0.142 Uiso calc 1 . . H
C71 0.4316(5) 0.2686(4) -0.2112(5) 0.0857(19) Uani d 1 . . C
C72 0.4260(4) 0.3135(4) -0.2644(5) 0.0840(18) Uani d 1 . . C
N16 0.4908(6) 0.3482(4) -0.2209(7) 0.109(2) Uani d 1 . . N
C73 0.4830(10) 0.3896(5) -0.2703(11) 0.137(4) Uani d 1 . . C
H73 0.526354 0.414355 -0.238302 0.165 Uiso calc 1 . . H
C74 0.4184(11) 0.3979(6) -0.3610(12) 0.149(5) Uani d 1 . . C
H74 0.418453 0.42679 -0.392985 0.179 Uiso calc 1 . . H
C75 0.3496(10) 0.3600(7) -0.4059(10) 0.140(5) Uani d 1 . . C
H75 0.300311 0.364243 -0.467899 0.168 Uiso calc 1 . . H
O9 0.8558(7) 0.4768(4) 0.2811(8) 0.168(4) Uani d 1 . . O
H9A 0.808 0.4527 0.303 0.202 Uiso d 1 . . H
H9B 0.9082 0.4659 0.258801 0.202 Uiso d 1 . . H
O10 1.2225(6) 0.4671(3) 0.1371(5) 0.1095(18) Uani d 1 . . O
H10A 1.148598 0.471395 0.164432 0.131 Uiso d 1 . . H
H10B 1.278563 0.470528 0.204431 0.131 Uiso d 1 . . H
O11 0.2263(8) 0.4124(3) 0.3270(8) 0.152(4) Uani d 1 . . O
H11A 0.29566 0.395622 0.358212 0.183 Uiso d 1 . . H
H11B 0.215152 0.390924 0.269403 0.183 Uiso d 1 . . H
O12 1.0359(15) 0.5178(10) 0.1840(11) 0.40(3) Uani d 0.94(4) . . O
H12A 1.07972 0.54369 0.219481 0.479 Uiso d 1 . . H
H12B 1.046(4) 0.5024(16) 0.250(3) 0.479 Uiso d 1 . . H
O13 0.7829(18) 0.3835(5) 0.3260(8) 0.231(7) Uani d 1 . . O
H13A 0.790874 0.365058 0.271008 0.277 Uiso d 1 . . H
H13B 0.767024 0.361917 0.377045 0.277 Uiso d 1 . . H



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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O4A . 2.312(5) ?
Na1 O4B . 2.366(5) ?
Na1 O3C . 2.407(4) ?
Na1 O4C . 2.477(4) ?
Na1 O7A . 2.492(5) ?
Na1 O3B . 2.508(4) ?
Na2 O2C . 2.413(4) ?
Na2 O2B 2_655 2.421(4) ?
Na2 O2A 1_554 2.428(3) ?
Na2 O1A 1_554 2.432(4) ?
Na2 O1B 2_655 2.441(4) ?
Na2 O1C . 2.450(3) ?
O1C C1C . 1.236(6) ?
O2C C2C . 1.227(5) ?
O3C C4C . 1.226(6) ?
O4C C5C . 1.230(5) ?
O5C N1C . 1.208(6) ?
O6C N1C . 1.252(7) ?
O7C N2C . 1.207(7) ?
O8C N2C . 1.195(7) ?
N1C C3C . 1.444(5) ?
N2C C6C . 1.452(6) ?
C1C C6C . 1.426(5) ?
C1C C2C . 1.551(5) ?
C2C C3C . 1.423(6) ?
C3C C4C . 1.428(5) ?
C4C C5C . 1.557(6) ?
C5C C6C . 1.413(6) ?
O1A C1A . 1.226(5) ?
O2A C2A . 1.233(5) ?
O3A C4A . 1.243(6) ?
O4A C5A . 1.230(6) ?
O5A N1A . 1.399(13) ?
O5A1 N1A . 1.087(17) ?
O6A N1A . 0.992(15) ?
O6A1 N1A . 1.281(18) ?
O7A N2A . 1.189(7) ?
O8A N2A . 1.341(13) ?
O8A1 N2A . 1.318(10) ?
N1A C3A . 1.456(7) ?
N2A C6A . 1.432(6) ?
C1A C6A . 1.418(6) ?
C1A C2A . 1.551(6) ?
C2A C3A . 1.415(5) ?
C3A C4A . 1.389(6) ?
C4A C5A . 1.547(6) ?
C5A C6A . 1.417(6) ?
O1B C1B . 1.227(5) ?
O2B C2B . 1.228(5) ?
O3B C4B . 1.227(5) ?
O4B C5B . 1.228(6) ?
O5B N1B . 1.216(7) ?
O6B N1B . 1.222(7) ?
O7B N2B . 1.259(7) ?
O8B N2B . 1.185(7) ?
N1B C3B . 1.447(5) ?
N2B C6B . 1.445(5) ?
C1B C6B . 1.417(6) ?
C1B C2B . 1.557(5) ?
C2B C3B . 1.419(6) ?
C3B C4B . 1.417(6) ?
C4B C5B . 1.547(5) ?
C5B C6B . 1.414(6) ?
Fe1 N6 . 1.962(3) ?
Fe1 N7 . 1.966(3) ?
Fe1 N3 . 1.972(3) ?
Fe1 N4 . 1.973(3) ?
Fe1 N8 . 1.974(3) ?
Fe1 N5 . 1.981(3) ?
N3 C7 . 1.336(5) ?
N3 C11 . 1.352(5) ?
N4 C16 . 1.344(5) ?
N4 C12 . 1.345(5) ?
N5 C17 . 1.334(5) ?
N5 C21 . 1.348(5) ?
N6 C26 . 1.338(5) ?
N6 C22 . 1.355(5) ?
N7 C27 . 1.347(5) ?
N7 C31 . 1.348(5) ?
N8 C32 . 1.347(5) ?
N8 C36 . 1.348(5) ?
C7 C8 . 1.383(6) ?
C7 H7 . 0.93 ?
C8 C9 . 1.375(9) ?
C8 H8 . 0.93 ?
C9 C10 . 1.361(9) ?
C9 H9 . 0.93 ?
C10 C11 . 1.388(6) ?
C10 H10 . 0.93 ?
C11 C12 . 1.476(6) ?
C12 C13 . 1.387(6) ?
C13 C14 . 1.369(8) ?
C13 H13 . 0.93 ?
C14 C15 . 1.374(8) ?
C14 H14 . 0.93 ?
C15 C16 . 1.386(6) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C17 C18 . 1.382(6) ?
C17 H17 . 0.93 ?
C18 C19 . 1.361(10) ?
C18 H18 . 0.93 ?
C19 C20 . 1.394(10) ?
C19 H19 . 0.93 ?
C20 C21 . 1.385(6) ?
C20 H20 . 0.93 ?
C21 C22 . 1.472(6) ?
C22 C23 . 1.382(7) ?
C23 C24 . 1.389(10) ?
C23 H23 . 0.93 ?
C24 C25 . 1.343(10) ?
C24 H24 . 0.93 ?
C25 C26 . 1.385(7) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 C28 . 1.377(7) ?
C27 H27 . 0.93 ?
C28 C29 . 1.375(9) ?
C28 H28 . 0.93 ?
C29 C30 . 1.373(8) ?
C29 H29 . 0.93 ?
C30 C31 . 1.386(6) ?
C30 H30 . 0.93 ?
C31 C32 . 1.466(5) ?
C32 C33 . 1.377(6) ?
C33 C34 . 1.392(8) ?
C33 H33 . 0.93 ?
C34 C35 . 1.365(9) ?
C34 H34 . 0.93 ?
C35 C36 . 1.383(6) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
Fe2 N12 . 1.970(3) ?
Fe2 N14 . 1.975(3) ?
Fe2 N10 . 1.975(3) ?
Fe2 N9 . 1.975(3) ?
Fe2 N11 . 1.979(3) ?
Fe2 N13 . 1.985(3) ?
N9 C37 . 1.341(5) ?
N9 C41 . 1.357(5) ?
N10 C46 . 1.347(5) ?
N10 C42 . 1.353(5) ?
N11 C47 . 1.339(5) ?
N11 C51 . 1.364(5) ?
N12 C56 . 1.344(5) ?
N12 C52 . 1.349(5) ?
N13 C61 . 1.350(5) ?
N13 C57 . 1.354(5) ?
N14 C66 . 1.350(5) ?
N14 C62 . 1.355(5) ?
C37 C38 . 1.382(6) ?
C37 H37 . 0.93 ?
C38 C39 . 1.384(6) ?
C38 H38 . 0.93 ?
C39 C40 . 1.376(6) ?
C39 H39 . 0.93 ?
C40 C41 . 1.395(6) ?
C40 H40 . 0.93 ?
C41 C42 . 1.465(6) ?
C42 C43 . 1.398(5) ?
C43 C44 . 1.379(8) ?
C43 H43 . 0.93 ?
C44 C45 . 1.384(9) ?
C44 H44 . 0.93 ?
C45 C46 . 1.383(6) ?
C45 H45 . 0.93 ?
C46 H46 . 0.93 ?
C47 C48 . 1.387(6) ?
C47 H47 . 0.93 ?
C48 C49 . 1.372(8) ?
C48 H48 . 0.93 ?
C49 C50 . 1.366(8) ?
C49 H49 . 0.93 ?
C50 C51 . 1.385(6) ?
C50 H50 . 0.93 ?
C51 C52 . 1.473(6) ?
C52 C53 . 1.392(5) ?
C53 C54 . 1.370(7) ?
C53 H53 . 0.93 ?
C54 C55 . 1.380(8) ?
C54 H54 . 0.93 ?
C55 C56 . 1.390(5) ?
C55 H55 . 0.93 ?
C56 H56 . 0.93 ?
C57 C58 . 1.383(6) ?
C57 H57 . 0.93 ?
C58 C59 . 1.376(8) ?
C58 H58 . 0.93 ?
C59 C60 . 1.380(7) ?
C59 H59 . 0.93 ?
C60 C61 . 1.382(6) ?
C60 H60 . 0.93 ?
C61 C62 . 1.484(5) ?
C62 C63 . 1.374(6) ?
C63 C64 . 1.389(8) ?
C63 H63 . 0.93 ?
C64 C65 . 1.373(8) ?
C64 H64 . 0.93 ?
C65 C66 . 1.385(6) ?
C65 H65 . 0.93 ?
C66 H66 . 0.93 ?
N15 C71 . 1.336(11) ?
N15 C67 . 1.336(15) ?
C76 C75 . 1.34(2) ?
C76 C72 . 1.400(10) ?
C76 H76 . 0.93 ?
C67 C68 . 1.361(16) ?
C67 H67 . 0.93 ?
C68 C69 . 1.380(15) ?
C68 H68 . 0.93 ?
C69 C70 . 1.370(16) ?
C69 H69 . 0.93 ?
C70 C71 . 1.381(11) ?
C70 H70 . 0.93 ?
C71 C72 . 1.463(13) ?
C72 N16 . 1.320(12) ?
N16 C73 . 1.350(15) ?
C73 C74 . 1.333(18) ?
C73 H73 . 0.93 ?
C74 C75 . 1.42(2) ?
C74 H74 . 0.93 ?
C75 H75 . 0.93 ?
O9 H9A . 0.97 ?
O9 H9B . 0.79 ?
O10 H10A . 1.00 ?
O10 H10B . 1.02 ?
O11 H11A . 0.97 ?
O11 H11B . 0.97 ?
O12 H12A . 0.97 ?
O12 H12B . 0.98 ?
O13 H13A . 0.92 ?
O13 H13B . 0.96 ?

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
O4A Na1 O4B 162.3(2) . . ?
O4A Na1 O3C 88.14(16) . . ?
O4B Na1 O3C 88.1(2) . . ?
O4A Na1 O4C 87.5(2) . . ?
O4B Na1 O4C 106.48(15) . . ?
O3C Na1 O4C 64.77(12) . . ?
O4A Na1 O7A 66.20(14) . . ?
O4B Na1 O7A 120.9(2) . . ?
O3C Na1 O7A 150.18(17) . . ?
O4C Na1 O7A 97.7(2) . . ?
O4A Na1 O3B 101.08(19) . . ?
O4B Na1 O3B 63.74(13) . . ?
O3C Na1 O3B 107.69(14) . . ?
O4C Na1 O3B 168.64(14) . . ?
O7A Na1 O3B 92.6(2) . . ?
O2C Na2 O2B 164.30(13) . 2_655 ?
O2C Na2 O2A 106.22(14) . 1_554 ?
O2B Na2 O2A 88.32(14) 2_655 1_554 ?
O2C Na2 O1A 83.10(14) . 1_554 ?
O2B Na2 O1A 108.83(13) 2_655 1_554 ?
O2A Na2 O1A 65.84(11) 1_554 1_554 ?
O2C Na2 O1B 106.96(13) . 2_655 ?
O2B Na2 O1B 65.07(11) 2_655 2_655 ?
O2A Na2 O1B 94.66(14) 1_554 2_655 ?
O1A Na2 O1B 160.19(14) 1_554 2_655 ?
O2C Na2 O1C 65.53(11) . . ?
O2B Na2 O1C 100.79(13) 2_655 . ?
O2A Na2 O1C 168.82(15) 1_554 . ?
O1A Na2 O1C 104.69(14) 1_554 . ?
O1B Na2 O1C 95.07(15) 2_655 . ?
C1C O1C Na2 120.1(3) . . ?
C2C O2C Na2 122.2(3) . . ?
C4C O3C Na1 121.5(3) . . ?
C5C O4C Na1 119.2(3) . . ?
O5C N1C O6C 120.8(5) . . ?
O5C N1C C3C 119.4(5) . . ?
O6C N1C C3C 119.6(4) . . ?
O8C N2C O7C 120.9(5) . . ?
O8C N2C C6C 120.5(4) . . ?
O7C N2C C6C 118.5(5) . . ?
O1C C1C C6C 125.4(4) . . ?
O1C C1C C2C 116.4(3) . . ?
C6C C1C C2C 118.3(4) . . ?
O2C C2C C3C 126.3(4) . . ?
O2C C2C C1C 115.7(4) . . ?
C3C C2C C1C 118.0(3) . . ?
C2C C3C C4C 123.8(4) . . ?
C2C C3C N1C 117.9(3) . . ?
C4C C3C N1C 118.2(4) . . ?
O3C C4C C3C 126.0(4) . . ?
O3C C4C C5C 116.1(3) . . ?
C3C C4C C5C 117.9(4) . . ?
O4C C5C C6C 126.8(4) . . ?
O4C C5C C4C 115.1(4) . . ?
C6C C5C C4C 118.2(3) . . ?
C5C C6C C1C 123.9(4) . . ?
C5C C6C N2C 118.5(3) . . ?
C1C C6C N2C 117.6(4) . . ?
C1A O1A Na2 120.7(3) . 1_556 ?
C2A O2A Na2 119.7(3) . 1_556 ?
C5A O4A Na1 141.7(4) . . ?
N2A O7A Na1 141.4(4) . . ?
O5A1 N1A O6A1 123(2) . . ?
O6A N1A O5A 114.5(13) . . ?
O6A N1A C3A 133.3(11) . . ?
O5A1 N1A C3A 120.5(16) . . ?
O6A1 N1A C3A 115.0(10) . . ?
O5A N1A C3A 110.1(8) . . ?
O7A N2A O8A1 111.5(6) . . ?
O7A N2A O8A 109.2(7) . . ?
O7A N2A C6A 123.4(4) . . ?
O8A1 N2A C6A 116.9(6) . . ?
O8A N2A C6A 112.0(7) . . ?
O1A C1A C6A 126.9(4) . . ?
O1A C1A C2A 115.2(4) . . ?
C6A C1A C2A 117.9(3) . . ?
O2A C2A C3A 125.5(4) . . ?
O2A C2A C1A 117.3(3) . . ?
C3A C2A C1A 117.1(3) . . ?
C4A C3A C2A 124.9(4) . . ?
C4A C3A N1A 116.8(4) . . ?
C2A C3A N1A 117.9(4) . . ?
O3A C4A C3A 124.7(5) . . ?
O3A C4A C5A 117.2(4) . . ?
C3A C4A C5A 118.0(4) . . ?
O4A C5A C6A 127.6(4) . . ?
O4A C5A C4A 114.5(4) . . ?
C6A C5A C4A 117.9(4) . . ?
C5A C6A C1A 123.7(4) . . ?
C5A C6A N2A 117.8(4) . . ?
C1A C6A N2A 118.5(4) . . ?
C1B O1B Na2 121.6(3) . 2_645 ?
C2B O2B Na2 121.8(2) . 2_645 ?
C4B O3B Na1 120.4(3) . . ?
C5B O4B Na1 125.7(3) . . ?
O5B N1B O6B 122.7(5) . . ?
O5B N1B C3B 118.4(5) . . ?
O6B N1B C3B 118.9(5) . . ?
O8B N2B O7B 119.2(4) . . ?
O8B N2B C6B 121.3(5) . . ?
O7B N2B C6B 118.7(5) . . ?
O1B C1B C6B 126.8(4) . . ?
O1B C1B C2B 115.2(4) . . ?
C6B C1B C2B 118.0(3) . . ?
O2B C2B C3B 126.1(3) . . ?
O2B C2B C1B 115.8(3) . . ?
C3B C2B C1B 118.1(3) . . ?
C4B C3B C2B 124.1(3) . . ?
C4B C3B N1B 117.5(4) . . ?
C2B C3B N1B 118.4(4) . . ?
O3B C4B C3B 127.6(3) . . ?
O3B C4B C5B 115.0(4) . . ?
C3B C4B C5B 117.3(4) . . ?
O4B C5B C6B 126.4(4) . . ?
O4B C5B C4B 114.4(4) . . ?
C6B C5B C4B 119.2(4) . . ?
C5B C6B C1B 123.3(4) . . ?
C5B C6B N2B 118.0(4) . . ?
C1B C6B N2B 118.7(4) . . ?
N6 Fe1 N7 172.80(12) . . ?
N6 Fe1 N3 94.55(13) . . ?
N7 Fe1 N3 89.77(13) . . ?
N6 Fe1 N4 89.80(13) . . ?
N7 Fe1 N4 96.55(13) . . ?
N3 Fe1 N4 81.31(13) . . ?
N6 Fe1 N8 92.39(13) . . ?
N7 Fe1 N8 81.42(13) . . ?
N3 Fe1 N8 96.15(13) . . ?
N4 Fe1 N8 176.78(13) . . ?
N6 Fe1 N5 81.71(14) . . ?
N7 Fe1 N5 94.23(13) . . ?
N3 Fe1 N5 175.34(14) . . ?
N4 Fe1 N5 95.83(12) . . ?
N8 Fe1 N5 86.82(11) . . ?
C7 N3 C11 118.2(3) . . ?
C7 N3 Fe1 126.6(3) . . ?
C11 N3 Fe1 115.2(3) . . ?
C16 N4 C12 118.0(3) . . ?
C16 N4 Fe1 126.3(3) . . ?
C12 N4 Fe1 115.6(3) . . ?
C17 N5 C21 118.4(3) . . ?
C17 N5 Fe1 126.8(3) . . ?
C21 N5 Fe1 114.6(3) . . ?
C26 N6 C22 118.0(4) . . ?
C26 N6 Fe1 126.6(3) . . ?
C22 N6 Fe1 115.1(3) . . ?
C27 N7 C31 118.3(4) . . ?
C27 N7 Fe1 126.5(3) . . ?
C31 N7 Fe1 115.2(2) . . ?
C32 N8 C36 118.6(3) . . ?
C32 N8 Fe1 114.8(2) . . ?
C36 N8 Fe1 126.2(3) . . ?
N3 C7 C8 122.6(5) . . ?
N3 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N3 C11 C10 121.4(4) . . ?
N3 C11 C12 114.0(3) . . ?
C10 C11 C12 124.5(4) . . ?
N4 C12 C13 121.7(4) . . ?
N4 C12 C11 113.8(3) . . ?
C13 C12 C11 124.4(4) . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N4 C16 C15 122.7(4) . . ?
N4 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N5 C17 C18 122.4(5) . . ?
N5 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.2(5) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N5 C21 C20 122.3(5) . . ?
N5 C21 C22 114.3(3) . . ?
C20 C21 C22 123.4(4) . . ?
N6 C22 C23 121.8(4) . . ?
N6 C22 C21 114.1(4) . . ?
C23 C22 C21 124.1(4) . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
N6 C26 C25 122.1(5) . . ?
N6 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N7 C27 C28 122.0(4) . . ?
N7 C27 H27 119 . . ?
C28 C27 H27 119 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.4(5) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N7 C31 C30 121.6(4) . . ?
N7 C31 C32 114.0(3) . . ?
C30 C31 C32 124.4(4) . . ?
N8 C32 C33 121.7(4) . . ?
N8 C32 C31 114.1(3) . . ?
C33 C32 C31 124.2(4) . . ?
C32 C33 C34 119.3(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N8 C36 C35 122.1(4) . . ?
N8 C36 H36 119 . . ?
C35 C36 H36 119 . . ?
N12 Fe2 N14 94.09(12) . . ?
N12 Fe2 N10 172.89(13) . . ?
N14 Fe2 N10 91.35(13) . . ?
N12 Fe2 N9 93.41(12) . . ?
N14 Fe2 N9 93.83(13) . . ?
N10 Fe2 N9 81.64(13) . . ?
N12 Fe2 N11 81.65(12) . . ?
N14 Fe2 N11 172.90(12) . . ?
N10 Fe2 N11 93.38(13) . . ?
N9 Fe2 N11 92.11(12) . . ?
N12 Fe2 N13 90.55(12) . . ?
N14 Fe2 N13 81.24(13) . . ?
N10 Fe2 N13 94.81(13) . . ?
N9 Fe2 N13 173.88(13) . . ?
N11 Fe2 N13 93.08(13) . . ?
C37 N9 C41 118.4(3) . . ?
C37 N9 Fe2 126.8(3) . . ?
C41 N9 Fe2 114.8(3) . . ?
C46 N10 C42 118.7(3) . . ?
C46 N10 Fe2 126.4(3) . . ?
C42 N10 Fe2 114.8(3) . . ?
C47 N11 C51 118.2(3) . . ?
C47 N11 Fe2 126.9(3) . . ?
C51 N11 Fe2 114.8(3) . . ?
C56 N12 C52 118.4(3) . . ?
C56 N12 Fe2 126.3(3) . . ?
C52 N12 Fe2 115.3(2) . . ?
C61 N13 C57 118.3(3) . . ?
C61 N13 Fe2 115.2(2) . . ?
C57 N13 Fe2 126.5(3) . . ?
C66 N14 C62 117.3(3) . . ?
C66 N14 Fe2 126.8(3) . . ?
C62 N14 Fe2 115.9(2) . . ?
N9 C37 C38 122.9(4) . . ?
N9 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C37 C38 C39 118.9(4) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
N9 C41 C40 121.2(4) . . ?
N9 C41 C42 114.2(3) . . ?
C40 C41 C42 124.6(4) . . ?
N10 C42 C43 121.4(4) . . ?
N10 C42 C41 114.5(3) . . ?
C43 C42 C41 124.1(4) . . ?
C44 C43 C42 119.2(5) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 119.0(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N10 C46 C45 122.4(4) . . ?
N10 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
N11 C47 C48 122.4(4) . . ?
N11 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 118.8(4) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C50 C49 C48 119.8(4) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 119.3(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
N11 C51 C50 121.4(4) . . ?
N11 C51 C52 113.8(3) . . ?
C50 C51 C52 124.7(4) . . ?
N12 C52 C53 121.5(4) . . ?
N12 C52 C51 114.4(3) . . ?
C53 C52 C51 124.1(4) . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 118.9(4) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 118.9(4) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
N12 C56 C55 122.4(4) . . ?
N12 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
N13 C57 C58 122.0(4) . . ?
N13 C57 H57 119 . . ?
C58 C57 H57 119 . . ?
C59 C58 C57 119.4(4) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 118.8(4) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
N13 C61 C60 121.8(4) . . ?
N13 C61 C62 114.3(3) . . ?
C60 C61 C62 123.9(4) . . ?
N14 C62 C63 122.5(4) . . ?
N14 C62 C61 113.4(3) . . ?
C63 C62 C61 124.1(4) . . ?
C62 C63 C64 119.5(4) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 118.7(4) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 119.1(4) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
N14 C66 C65 122.9(4) . . ?
N14 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C71 N15 C67 118.8(7) . . ?
C75 C76 C72 118.6(12) . . ?
C75 C76 H76 120.7 . . ?
C72 C76 H76 120.7 . . ?
N15 C67 C68 122.4(9) . . ?
N15 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C67 C68 C69 118.4(12) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
C70 C69 C68 120.1(10) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 117.8(9) . . ?
C69 C70 H70 121.1 . . ?
C71 C70 H70 121.1 . . ?
N15 C71 C70 122.3(9) . . ?
N15 C71 C72 117.1(7) . . ?
C70 C71 C72 120.4(8) . . ?
N16 C72 C76 122.1(10) . . ?
N16 C72 C71 118.1(6) . . ?
C76 C72 C71 119.8(8) . . ?
C72 N16 C73 117.3(9) . . ?
C74 C73 N16 125.4(15) . . ?
C74 C73 H73 117.3 . . ?
N16 C73 H73 117.3 . . ?
C73 C74 C75 116.1(13) . . ?
C73 C74 H74 122 . . ?
C75 C74 H74 122 . . ?
C76 C75 C74 120.5(10) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?


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
Na2 O1C C1C C6C -179.5(3) . . . . ?
Na2 O1C C1C C2C -1.7(5) . . . . ?
Na2 O2C C2C C3C -178.9(3) . . . . ?
Na2 O2C C2C C1C 2.9(5) . . . . ?
O1C C1C C2C O2C -0.7(6) . . . . ?
C6C C1C C2C O2C 177.2(4) . . . . ?
O1C C1C C2C C3C -179.1(4) . . . . ?
C6C C1C C2C C3C -1.2(6) . . . . ?
O2C C2C C3C C4C -176.7(4) . . . . ?
C1C C2C C3C C4C 1.5(6) . . . . ?
O2C C2C C3C N1C -1.1(7) . . . . ?
C1C C2C C3C N1C 177.1(4) . . . . ?
O5C N1C C3C C2C 34.6(7) . . . . ?
O6C N1C C3C C2C -140.8(5) . . . . ?
O5C N1C C3C C4C -149.5(6) . . . . ?
O6C N1C C3C C4C 35.1(7) . . . . ?
Na1 O3C C4C C3C -168.4(3) . . . . ?
Na1 O3C C4C C5C 13.9(5) . . . . ?
C2C C3C C4C O3C -179.9(4) . . . . ?
N1C C3C C4C O3C 4.5(7) . . . . ?
C2C C3C C4C C5C -2.3(6) . . . . ?
N1C C3C C4c C5C -177.9(4) . . . . ?
Na1 O4C C5C C6C 165.6(3) . . . . ?
Na1 O4C C5C C4C -14.9(5) . . . . ?
O3C C4C C5C O4C 1.1(6) . . . . ?
C3C C4C C5C O4C -176.7(4) . . . . ?
O3C C4C C5C C6C -179.3(4) . . . . ?
C3C C4C C5C C6C 2.8(6) . . . . ?
O4C C5C C6C C1C 176.7(4) . . . . ?
C4C C5C C6C C1C -2.8(6) . . . . ?
O4C C5C C6C N2C -2.8(7) . . . . ?
C4C C5C C6C N2C 177.8(4) . . . . ?
O1C C1C C6C C5C 179.7(4) . . . . ?
C2C C1C C6C C5C 1.9(6) . . . . ?
O1C C1C C6C N2C -0.8(7) . . . . ?
C2C C1C C6C N2C -178.6(4) . . . . ?
O8C N2C C6C C5C 138.2(7) . . . . ?
O7C N2C C6C C5C -45.7(8) . . . . ?
O8C N2C C6C C1C -41.3(8) . . . . ?
O7C N2C C6C C1C 134.8(6) . . . . ?
Na1 O7A N2A O8A1 151.7(9) . . . . ?
Na1 O7A N2A O8A -130.4(10) . . . . ?
Na1 O7A N2A C6A 4.3(15) . . . . ?
Na2 O1A C1A C6A -169.1(3) 1_556 . . . ?
Na2 O1A C1A C2A 11.4(5) 1_556 . . . ?
Na2 O2A C2A C3A 176.8(4) 1_556 . . . ?
Na2 O2A C2A C1A -4.5(5) 1_556 . . . ?
O1A C1A C2A O2A -4.6(6) . . . . ?
C6A C1A C2A O2A 175.9(4) . . . . ?
O1A C1A C2A C3A 174.3(4) . . . . ?
C6A C1A C2A C3A -5.3(6) . . . . ?
O2A C2A C3A C4A -171.7(5) . . . . ?
C1A C2A C3A C4A 9.6(7) . . . . ?
O2A C2A C3A N1A 0.5(8) . . . . ?
C1A C2A C3A N1A -178.2(5) . . . . ?
O6A N1A C3A C4A 132.2(18) . . . . ?
O5A1 N1A C3A C4A -118(3) . . . . ?
O6A1 N1A C3A C4A 76.5(19) . . . . ?
O5A N1A C3A C4A -65.3(9) . . . . ?
O6A N1A C3A C2A -41(2) . . . . ?
O5A1 N1A C3A C2A 69(3) . . . . ?
O6A1 N1A C3A C2A -96.3(18) . . . . ?
O5A N1A C3A C2A 121.8(8) . . . . ?
C2A C3A C4A O3A 170.4(6) . . . . ?
N1A C3A C4A O3A -1.9(10) . . . . ?
C2A C3A C4A C5A -7.9(8) . . . . ?
N1A C3A C4A C5A 179.8(5) . . . . ?
Na1 O4A C5A C6A -18.3(12) . . . . ?
Na1 O4A C5A C4A 162.5(6) . . . . ?
O3A C4A C5A O4A 2.7(8) . . . . ?
C3A C4A C5A O4A -178.8(6) . . . . ?
O3A C4A C5A C6A -176.6(5) . . . . ?
C3A C4A C5A C6A 1.9(7) . . . . ?
O4A C5A C6A C1A -177.4(6) . . . . ?
C4A C5A C6A C1A 1.8(7) . . . . ?
O4A C5A C6A N2A 3.1(9) . . . . ?
C4A C5A C6A N2A -177.7(5) . . . . ?
O1A C1A C6A C5A -179.6(5) . . . . ?
C2A C1A C6A C5A -0.1(7) . . . . ?
O1A C1A C6A N2A 0.0(8) . . . . ?
C2A C1A C6A N2A 179.4(5) . . . . ?
O7A N2A C6A C5A 2.6(11) . . . . ?
O8A1 N2A C6A C5A -143.2(8) . . . . ?
O8A N2A C6A C5A 136.3(9) . . . . ?
O7A N2A C6A C1A -177.0(7) . . . . ?
O8A1 N2A C6A C1A 37.2(10) . . . . ?
O8A N2A C6A C1A -43.3(10) . . . . ?
Na2 O1B C1B C6B 177.4(3) 2_645 . . . ?
Na2 O1B C1B C2B -1.6(5) 2_645 . . . ?
Na2 O2B C2B C3B -174.2(3) 2_645 . . . ?
Na2 O2B C2B C1B 7.7(4) 2_645 . . . ?
O1B C1B C2B O2B -4.0(5) . . . . ?
C6B C1B C2B O2B 177.0(3) . . . . ?
O1B C1B C2B C3B 177.7(4) . . . . ?
C6B C1B C2B C3B -1.3(5) . . . . ?
O2B C2B C3B C4B -177.9(4) . . . . ?
C1B C2B C3B C4B 0.2(5) . . . . ?
O2B C2B C3B N1B 4.8(6) . . . . ?
C1B C2B C3B N1B -177.1(3) . . . . ?
O5B N1B C3B C4B -143.6(5) . . . . ?
O6B N1B C3B C4B 39.0(6) . . . . ?
O5B N1B C3B C2B 33.9(7) . . . . ?
O6B N1B C3B C2B -143.6(5) . . . . ?
Na1 O3B C4B C3B 177.5(3) . . . . ?
Na1 O3B C4B C5B -0.7(5) . . . . ?
C2B C3B C4B O3B -176.1(4) . . . . ?
N1B C3B C4B O3B 1.2(6) . . . . ?
C2B C3B C4B C5B 2.1(5) . . . . ?
N1B C3B C4B C5B 179.3(4) . . . . ?
Na1 O4B C5B C6B -170.4(4) . . . . ?
Na1 O4B C5B C4B 10.8(8) . . . . ?
O3B C4B C5B O4B -6.0(7) . . . . ?
C3B C4B C5B O4B 175.6(5) . . . . ?
O3B C4B C5B C6B 175.1(4) . . . . ?
C3B C4B C5B C6B -3.3(6) . . . . ?
O4B C5B C6B C1B -176.5(6) . . . . ?
C4B C5B C6B C1B 2.3(6) . . . . ?
O4B C5B C6B N2B 5.1(8) . . . . ?
C4B C5B C6B N2B -176.2(4) . . . . ?
O1B C1B C6B C5B -178.9(4) . . . . ?
C2B C1B C6B C5B 0.0(6) . . . . ?
O1B C1B C6B N2B -0.5(7) . . . . ?
C2B C1B C6B N2B 178.4(3) . . . . ?
O8B N2B C6B C5B -162.2(5) . . . . ?
O7B N2B C6B C5B 27.4(6) . . . . ?
O8B N2B C6B C1B 19.3(7) . . . . ?
O7B N2B C6B C1B -151.2(5) . . . . ?
C11 N3 C7 C8 -1.3(7) . . . . ?
Fe1 N3 C7 C8 179.0(4) . . . . ?
N3 C7 C8 C9 2.2(8) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C7 N3 C11 C10 -0.6(6) . . . . ?
Fe1 N3 C11 C10 179.1(3) . . . . ?
C7 N3 C11 C12 178.0(4) . . . . ?
Fe1 N3 C11 C12 -2.3(4) . . . . ?
C9 C10 C11 N3 1.6(7) . . . . ?
C9 C10 C11 C12 -176.8(4) . . . . ?
C16 N4 C12 C13 -1.7(6) . . . . ?
Fe1 N4 C12 C13 175.0(3) . . . . ?
C16 N4 C12 C11 -179.2(4) . . . . ?
Fe1 N4 C12 C11 -2.5(4) . . . . ?
N3 C11 C12 N4 3.1(5) . . . . ?
C10 C11 C12 N4 -178.4(4) . . . . ?
N3 C11 C12 C13 -174.3(4) . . . . ?
C10 C11 C12 C13 4.2(7) . . . . ?
N4 C12 C13 C14 2.1(7) . . . . ?
C11 C12 C13 C14 179.3(4) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C12 N4 C16 C15 0.5(6) . . . . ?
Fe1 N4 C16 C15 -175.8(4) . . . . ?
C14 C15 C16 N4 0.3(8) . . . . ?
C21 N5 C17 C18 -0.4(6) . . . . ?
Fe1 N5 C17 C18 -175.2(4) . . . . ?
N5 C17 C18 C19 0.1(8) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C18 C19 C20 C21 0.2(9) . . . . ?
C17 N5 C21 C20 0.7(6) . . . . ?
Fe1 N5 C21 C20 176.0(4) . . . . ?
C17 N5 C21 C22 -178.2(3) . . . . ?
Fe1 N5 C21 C22 -2.8(4) . . . . ?
C19 C20 C21 N5 -0.5(7) . . . . ?
C19 C20 C21 C22 178.2(5) . . . . ?
C26 N6 C22 C23 1.3(6) . . . . ?
Fe1 N6 C22 C23 -172.9(4) . . . . ?
C26 N6 C22 C21 178.7(3) . . . . ?
Fe1 N6 C22 C21 4.4(4) . . . . ?
N5 C21 C22 N6 -1.0(5) . . . . ?
C20 C21 C22 N6 -179.8(4) . . . . ?
N5 C21 C22 C23 176.2(4) . . . . ?
C20 C21 C22 C23 -2.6(7) . . . . ?
N6 C22 C23 C24 0.0(8) . . . . ?
C21 C22 C23 C24 -177.1(5) . . . . ?
C22 C23 C24 C25 -1.5(10) . . . . ?
C23 C24 C25 C26 1.7(10) . . . . ?
C22 N6 C26 C25 -1.2(7) . . . . ?
Fe1 N6 C26 C25 172.3(4) . . . . ?
C24 C25 C26 N6 -0.4(9) . . . . ?
C31 N7 C27 C28 0.6(6) . . . . ?
Fe1 N7 C27 C28 -178.2(3) . . . . ?
N7 C27 C28 C29 1.5(7) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C27 N7 C31 C30 -2.5(5) . . . . ?
Fe1 N7 C31 C30 176.4(3) . . . . ?
C27 N7 C31 C32 177.6(3) . . . . ?
Fe1 N7 C31 C32 -3.5(4) . . . . ?
C29 C30 C31 N7 2.4(7) . . . . ?
C29 C30 C31 C32 -177.8(4) . . . . ?
C36 N8 C32 C33 -1.1(5) . . . . ?
Fe1 N8 C32 C33 172.0(3) . . . . ?
C36 N8 C32 C31 179.9(3) . . . . ?
Fe1 N8 C32 C31 -7.0(4) . . . . ?
N7 C31 C32 N8 6.9(4) . . . . ?
C30 C31 C32 N8 -173.0(4) . . . . ?
N7 C31 C32 C33 -172.1(4) . . . . ?
C30 C31 C32 C33 8.0(6) . . . . ?
N8 C32 C33 C34 1.9(6) . . . . ?
C31 C32 C33 C34 -179.2(4) . . . . ?
C32 C33 C34 C35 -1.6(7) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C32 N8 C36 C35 0.0(5) . . . . ?
Fe1 N8 C36 C35 -172.2(3) . . . . ?
C34 C35 C36 N8 0.2(7) . . . . ?
C41 N9 C37 C38 -1.6(6) . . . . ?
Fe2 N9 C37 C38 179.4(3) . . . . ?
N9 C37 C38 C39 1.5(7) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C38 C39 C40 C41 -1.8(7) . . . . ?
C37 N9 C41 C40 0.0(6) . . . . ?
Fe2 N9 C41 C40 179.1(4) . . . . ?
C37 N9 C41 C42 180.0(3) . . . . ?
Fe2 N9 C41 C42 -1.0(4) . . . . ?
C39 C40 C41 N9 1.8(7) . . . . ?
C39 C40 C41 C42 -178.2(4) . . . . ?
C46 N10 C42 C43 -0.9(6) . . . . ?
Fe2 N10 C42 C43 177.0(3) . . . . ?
C46 N10 C42 C41 -179.9(4) . . . . ?
Fe2 N10 C42 C41 -2.1(4) . . . . ?
N9 C41 C42 N10 2.0(5) . . . . ?
C40 C41 C42 N10 -178.0(4) . . . . ?
N9 C41 C42 C43 -177.1(4) . . . . ?
C40 C41 C42 C43 2.9(7) . . . . ?
N10 C42 C43 C44 0.2(7) . . . . ?
C41 C42 C43 C44 179.2(5) . . . . ?
C42 C43 C44 C45 1.0(8) . . . . ?
C43 C44 C45 C46 -1.4(8) . . . . ?
C42 N10 C46 C45 0.4(6) . . . . ?
Fe2 N10 C46 C45 -177.2(3) . . . . ?
C44 C45 C46 N10 0.8(7) . . . . ?
C51 N11 C47 C48 -0.4(7) . . . . ?
Fe2 N11 C47 C48 -176.3(4) . . . . ?
N11 C47 C48 C49 -0.2(8) . . . . ?
C47 C48 C49 C50 -0.4(9) . . . . ?
C48 C49 C50 C51 1.7(9) . . . . ?
C47 N11 C51 C50 1.7(6) . . . . ?
Fe2 N11 C51 C50 178.1(4) . . . . ?
C47 N11 C51 C52 -178.0(3) . . . . ?
Fe2 N11 C51 C52 -1.6(4) . . . . ?
C49 C50 C51 N11 -2.4(8) . . . . ?
C49 C50 C51 C52 177.3(5) . . . . ?
C56 N12 C52 C53 2.0(5) . . . . ?
Fe2 N12 C52 C53 -178.3(3) . . . . ?
C56 N12 C52 C51 -178.0(3) . . . . ?
Fe2 N12 C52 C51 1.8(4) . . . . ?
N11 C51 C52 N12 -0.1(5) . . . . ?
C50 C51 C52 N12 -179.8(4) . . . . ?
N11 C51 C52 C53 179.9(4) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
N12 C52 C53 C54 -0.3(7) . . . . ?
C51 C52 C53 C54 179.6(4) . . . . ?
C52 C53 C54 C55 -1.8(7) . . . . ?
C53 C54 C55 C56 2.2(7) . . . . ?
C52 N12 C56 C55 -1.6(6) . . . . ?
Fe2 N12 C56 C55 178.7(3) . . . . ?
C54 C55 C56 N12 -0.5(7) . . . . ?
C61 N13 C57 C58 -0.4(6) . . . . ?
Fe2 N13 C57 C58 178.7(3) . . . . ?
N13 C57 C58 C59 -1.0(7) . . . . ?
C57 C58 C59 C60 1.3(7) . . . . ?
C58 C59 C60 C61 -0.3(7) . . . . ?
C57 N13 C61 C60 1.4(5) . . . . ?
Fe2 N13 C61 C60 -177.7(3) . . . . ?
C57 N13 C61 C62 -179.9(3) . . . . ?
Fe2 N13 C61 C62 0.9(4) . . . . ?
C59 C60 C61 N13 -1.1(6) . . . . ?
C59 C60 C61 C62 -179.6(4) . . . . ?
C66 N14 C62 C63 2.2(5) . . . . ?
Fe2 N14 C62 C63 -178.5(3) . . . . ?
C66 N14 C62 C61 -177.7(3) . . . . ?
Fe2 N14 C62 C61 1.6(4) . . . . ?
N13 C61 C62 N14 -1.6(5) . . . . ?
C60 C61 C62 N14 177.0(4) . . . . ?
N13 C61 C62 C63 178.5(4) . . . . ?
C60 C61 C62 C63 -2.9(6) . . . . ?
N14 C62 C63 C64 -2.5(7) . . . . ?
C61 C62 C63 C64 177.4(4) . . . . ?
C62 C63 C64 C65 1.0(7) . . . . ?
C63 C64 C65 C66 0.6(7) . . . . ?
C62 N14 C66 C65 -0.5(6) . . . . ?
Fe2 N14 C66 C65 -179.7(3) . . . . ?
C64 C65 C66 N14 -0.9(7) . . . . ?
C71 N15 C67 C68 1.6(18) . . . . ?
N15 C67 C68 C69 -2(2) . . . . ?
C67 C68 C69 C70 3(3) . . . . ?
C68 C69 C70 C71 -5(2) . . . . ?
C67 N15 C71 C70 -3.0(15) . . . . ?
C67 N15 C71 C72 -178.0(9) . . . . ?
C69 C70 C71 N15 4.5(18) . . . . ?
C69 C70 C71 C72 179.4(11) . . . . ?
C75 C76 C72 N16 -2.6(13) . . . . ?
C75 C76 C72 C71 178.7(8) . . . . ?
N15 C71 C72 N16 163.6(7) . . . . ?
C70 C71 C72 N16 -11.5(11) . . . . ?
N15 C71 C72 C76 -17.5(10) . . . . ?
C70 C71 C72 C76 167.3(9) . . . . ?
C76 C72 N16 C73 2.4(13) . . . . ?
C71 C72 N16 C73 -178.8(9) . . . . ?
C72 N16 C73 C74 -2.5(19) . . . . ?
N16 C73 C74 C75 3(2) . . . . ?
C72 C76 C75 C74 2.7(17) . . . . ?
C73 C74 C75 C76 -2.6(19) . . . . ?

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
_geom_hbond_publ_flag
C7 H7 N8 0.93 2.59 3.113(5) 115.7 . yes
C16 H16 N5 0.93 2.58 3.100(5) 115.7 . yes
C17 H17 O5A^a 0.93 2.55 3.271(14) 134.9 2_545 yes
C17 H17 N7 0.93 2.55 3.061(5) 114.6 . yes
C23 H23 O7A 0.93 2.59 3.473(7) 157.7 1_454 yes
C23 H23 O8A^a 0.93 2.6 3.080(11) 112.4 1_454 yes
C26 H26 N3 0.93 2.54 3.052(6) 115.2 . yes
C27 H27 N4 0.93 2.61 3.119(6) 115.1 . yes
C28 H28 O8B 0.93 2.59 3.221(7) 125.9 1_455 yes
C36 H36 N6 0.93 2.47 2.982(5) 114.8 . yes
C37 H37 O2C 0.93 2.52 3.279(5) 139.2 1_656 yes
C37 H37 N12 0.93 2.52 3.034(5) 115.3 . yes
C40 H40 O9 0.93 2.6 3.355(8) 138.8 . yes
C43 H43 O7A 0.93 2.58 3.239(6) 128.3 . yes
C46 H46 O2B 0.93 2.47 3.246(5) 141.1 2_656 yes
C46 H46 N13 0.93 2.56 3.078(5) 115.7 . yes
C47 H47 O1A 0.93 2.63 3.327(5) 132.1 . yes
C47 H47 O8A^a 0.93 2.5 3.122(11) 124.6 . yes
C47 H47 N10 0.93 2.53 3.042(5) 115.3 . yes
C48 H48 O8A1^b 0.93 2.55 3.254(10) 132.8 . yes
C53 H53 O10 0.93 2.54 3.364(8) 147.5 1_556 yes
C56 H56 O1B 0.93 2.42 3.123(5) 132 2_756 yes
C56 H56 O8B 0.93 2.66 3.162(7) 114.5 2_756 yes
C56 H56 N14 0.93 2.53 3.045(5) 115.1 . yes
C57 H57 O8C 0.93 2.66 3.258(8) 122.8 1_556 yes
C57 H57 N11 0.93 2.51 3.031(5) 115.3 . yes
C66 H66 O6A^a 0.93 2.6 3.136(12) 116.8 1_655 yes
C66 H66 N9 0.93 2.53 3.051(5) 115.4 . yes
C74 H74 O8A1^b 0.93 2.58 3.22(2) 126.4 1_554 yes
O9 H9B O12 0.792(11) 2.44(2) 2.91(2) 119.1(11) . yes
O10 H10A O12 1.005(7) 1.92(3) 2.78(2) 142.2(8) . yes
O10 H10B O4A 1.021(6) 1.901(5) 2.845(8) 152.3(5) 1_655 yes
O11 H11A O3B 0.973(9) 2.197(4) 2.941(8) 132.3(5) . yes
O12 H12A O3A 0.97(2) 2.254(6) 2.926(18) 125.2(12) 1_655 yes



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
