# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_srp051115353k
_database_code_depnum_ccdc_archive 'CCDC 1534492'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_date             2016-11-07T16:42:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C12 H14 B2 Fe N18'
_chemical_formula_sum            'C12 H14 B2 Fe N18'
_chemical_formula_weight         487.88
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
_cell_length_a                   13.068(2)
_cell_length_b                   8.854(2)
_cell_length_c                   18.676(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2160.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    353(2)
_cell_measurement_reflns_used    2564
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      22.61
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.996

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

_diffrn_ambient_temperature      353(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_number            13653
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         22.888
_diffrn_reflns_theta_full        22.888
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_number_total             1452
_reflns_number_gt                1081
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1452
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.127

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4155(4) 0.8418(6) 0.4955(3) 0.0563(14) Uani 1 d . .
H1 H 0.406104 0.851537 0.54469 0.068 Uiso 1 calc . .
C2 C 0.4177(4) 0.8920(6) 0.3879(3) 0.0621(14) Uani 1 d . .
H2 H 0.411044 0.941015 0.344119 0.075 Uiso 1 calc . .
C3 C 0.7209(4) 0.4877(5) 0.4206(3) 0.0586(15) Uani 1 d . .
H3 H 0.755847 0.44001 0.457613 0.07 Uiso 1 calc . .
C4 C 0.6898(4) 0.5902(6) 0.3238(3) 0.0608(15) Uani 1 d . .
H4 H 0.696411 0.631242 0.278186 0.073 Uiso 1 calc . .
C5 C 0.3531(4) 0.3064(5) 0.3922(3) 0.0586(13) Uani 1 d . .
H5 H 0.332449 0.233951 0.425208 0.07 Uiso 1 calc . .
C6 C 0.3694(4) 0.4229(6) 0.2979(3) 0.0593(14) Uani 1 d . .
H6 H 0.363905 0.452891 0.250373 0.071 Uiso 1 calc . .
N1 N 0.4543(3) 0.7206(4) 0.4663(2) 0.0492(10) Uani 1 d . .
N2 N 0.4565(3) 0.7537(4) 0.3953(2) 0.0502(11) Uani 1 d . .
N3 N 0.3902(3) 0.9511(5) 0.4490(3) 0.0705(13) Uani 1 d . .
N4 N 0.6227(3) 0.5201(4) 0.4244(2) 0.0504(11) Uani 1 d . .
N5 N 0.6028(3) 0.5873(4) 0.3600(2) 0.0470(10) Uani 1 d . .
N6 N 0.7666(3) 0.5284(5) 0.3597(3) 0.0717(14) Uani 1 d . .
N7 N 0.4140(3) 0.4196(4) 0.4097(2) 0.0479(10) Uani 1 d . .
N8 N 0.4240(3) 0.4960(4) 0.3463(2) 0.0479(11) Uani 1 d . .
N9 N 0.3236(3) 0.3029(5) 0.3245(2) 0.0702(13) Uani 1 d . .
B1 B 0.4934(4) 0.6365(7) 0.3399(3) 0.0528(16) Uani 1 d . .
H1A H 0.491238 0.678237 0.29127 0.063 Uiso 1 calc . .
FE1 Fe 0.5 0.5 0.5 0.0376(5) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.306(6) . ?
C1 N3 1.342(7) . ?
C1 H1 0.93 . ?
C2 N3 1.306(7) . ?
C2 N2 1.333(6) . ?
C2 H2 0.93 . ?
C3 N4 1.317(6) . ?
C3 N6 1.333(7) . ?
C3 H3 0.93 . ?
C4 N5 1.323(6) . ?
C4 N6 1.326(6) . ?
C4 H4 0.93 . ?
C5 N9 1.321(6) . ?
C5 N7 1.321(6) . ?
C5 H5 0.93 . ?
C6 N9 1.317(7) . ?
C6 N8 1.321(6) . ?
C6 H6 0.93 . ?
N1 N2 1.359(5) . ?
N1 FE1 2.137(4) . ?
N2 B1 1.542(8) . ?
N4 N5 1.367(5) . ?
N4 FE1 2.143(4) . ?
N5 B1 1.542(6) . ?
N7 N8 1.369(5) . ?
N7 FE1 2.149(4) . ?
N8 B1 1.544(7) . ?
B1 H1A 0.98 . ?
FE1 N1 2.137(4) 5_666 ?
FE1 N4 2.143(4) 5_666 ?
FE1 N7 2.149(4) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 114.7(5) . . ?
N1 C1 H1 122.6 . . ?
N3 C1 H1 122.6 . . ?
N3 C2 N2 112.5(5) . . ?
N3 C2 H2 123.7 . . ?
N2 C2 H2 123.7 . . ?
N4 C3 N6 115.1(5) . . ?
N4 C3 H3 122.4 . . ?
N6 C3 H3 122.4 . . ?
N5 C4 N6 112.6(4) . . ?
N5 C4 H4 123.7 . . ?
N6 C4 H4 123.7 . . ?
N9 C5 N7 115.5(5) . . ?
N9 C5 H5 122.3 . . ?
N7 C5 H5 122.3 . . ?
N9 C6 N8 112.5(5) . . ?
N9 C6 H6 123.7 . . ?
N8 C6 H6 123.7 . . ?
C1 N1 N2 103.8(4) . . ?
C1 N1 FE1 137.4(3) . . ?
N2 N1 FE1 118.6(3) . . ?
C2 N2 N1 106.9(4) . . ?
C2 N2 B1 131.8(5) . . ?
N1 N2 B1 121.1(4) . . ?
C2 N3 C1 102.0(4) . . ?
C3 N4 N5 103.4(4) . . ?
C3 N4 FE1 138.3(4) . . ?
N5 N4 FE1 118.3(3) . . ?
C4 N5 N4 107.2(4) . . ?
C4 N5 B1 131.8(4) . . ?
N4 N5 B1 120.9(4) . . ?
C4 N6 C3 101.8(4) . . ?
C5 N7 N8 102.6(4) . . ?
C5 N7 FE1 139.5(3) . . ?
N8 N7 FE1 117.7(3) . . ?
C6 N8 N7 107.3(4) . . ?
C6 N8 B1 131.2(5) . . ?
N7 N8 B1 121.5(4) . . ?
C6 N9 C5 102.0(4) . . ?
N2 B1 N5 108.4(4) . . ?
N2 B1 N8 107.8(4) . . ?
N5 B1 N8 107.3(4) . . ?
N2 B1 H1A 111.1 . . ?
N5 B1 H1A 111.1 . . ?
N8 B1 H1A 111.1 . . ?
N1 FE1 N1 180.0 . 5_666 ?
N1 FE1 N4 93.46(14) . 5_666 ?
N1 FE1 N4 86.54(14) 5_666 5_666 ?
N1 FE1 N4 86.54(14) . . ?
N1 FE1 N4 93.46(14) 5_666 . ?
N4 FE1 N4 180.0(2) 5_666 . ?
N1 FE1 N7 94.28(14) . 5_666 ?
N1 FE1 N7 85.72(14) 5_666 5_666 ?
N4 FE1 N7 84.39(15) 5_666 5_666 ?
N4 FE1 N7 95.61(15) . 5_666 ?
N1 FE1 N7 85.72(14) . . ?
N1 FE1 N7 94.28(14) 5_666 . ?
N4 FE1 N7 95.61(15) 5_666 . ?
N4 FE1 N7 84.38(15) . . ?
N7 FE1 N7 180.0 5_666 . ?
N1 FE1 FE1 41.91(10) . 2_466 ?
N1 FE1 FE1 138.09(10) 5_666 2_466 ?
N4 FE1 FE1 55.05(10) 5_666 2_466 ?
N4 FE1 FE1 124.95(10) . 2_466 ?
N7 FE1 FE1 104.33(10) 5_666 2_466 ?
N7 FE1 FE1 75.67(10) . 2_466 ?
N1 FE1 FE1 23.95(10) . 1_565 ?
N1 FE1 FE1 156.05(10) 5_666 1_565 ?
N4 FE1 FE1 94.77(10) 5_666 1_565 ?
N4 FE1 FE1 85.23(10) . 1_565 ?
N7 FE1 FE1 70.66(10) 5_666 1_565 ?
N7 FE1 FE1 109.34(10) . 1_565 ?
FE1 FE1 FE1 55.883(8) 2_466 1_565 ?
N1 FE1 FE1 48.91(10) . 3_655 ?
N1 FE1 FE1 131.09(10) 5_666 3_655 ?
N4 FE1 FE1 129.08(10) 5_666 3_655 ?
N4 FE1 FE1 50.92(10) . 3_655 ?
N7 FE1 FE1 124.59(10) 5_666 3_655 ?
N7 FE1 FE1 55.41(10) . 3_655 ?
FE1 FE1 FE1 76.098(6) 2_466 3_655 ?
FE1 FE1 FE1 64.636(7) 1_565 3_655 ?
N1 FE1 FE1 85.38(10) . 4_664 ?
N1 FE1 FE1 94.63(10) 5_666 4_664 ?
N4 FE1 FE1 165.53(11) 5_666 4_664 ?
N4 FE1 FE1 14.47(11) . 4_664 ?
N7 FE1 FE1 110.08(10) 5_666 4_664 ?
N7 FE1 FE1 69.92(10) . 4_664 ?
FE1 FE1 FE1 118.337(8) 2_466 4_664 ?
FE1 FE1 FE1 90.0 1_565 4_664 ?
FE1 FE1 FE1 42.239(8) 3_655 4_664 ?
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
C3 H3 N3 0.93 2.66 3.334(7) 130.4 2_566
C4 H4 N9 0.93 2.46 3.354(7) 160.9 3_655
C5 H5 N3 0.93 2.65 3.355(7) 132.8 1_545
C6 H6 N6 0.93 2.51 3.368(7) 153.9 8_556
C6 H6 N6 0.93 2.51 3.368(7) 153.9 8_556
####################################################################### 
# 
# 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_srp031115new
_database_code_depnum_ccdc_archive 'CCDC 1534491'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_date             2016-12-01T16:37:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C12 H14 B2 Fe N18'
_chemical_formula_sum            'C12 H14 B2 Fe N18'
_chemical_formula_weight         487.88
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
_cell_length_a                   13.3332(4)
_cell_length_b                   8.7654(2)
_cell_length_c                   17.6823(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2066.55(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.65
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_number            53582
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_reflns_number_total             2391
_reflns_number_gt                1911
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.6188P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2391
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41662(12) 0.82611(18) 0.50369(9) 0.0332(3) Uani 1 d . .
H1 H 0.407922 0.831246 0.555815 0.04 Uiso 1 calc . .
C2 C 0.41668(12) 0.88615(18) 0.39015(10) 0.0375(4) Uani 1 d . .
H2 H 0.4086 0.93941 0.345075 0.045 Uiso 1 calc . .
C3 C 0.70955(12) 0.48913(18) 0.42906(9) 0.0330(3) Uani 1 d . .
H3 H 0.741848 0.446492 0.470614 0.04 Uiso 1 calc . .
C4 C 0.68421(11) 0.5801(2) 0.32172(8) 0.0364(4) Uani 1 d . .
H4 H 0.692994 0.615325 0.272552 0.044 Uiso 1 calc . .
C5 C 0.36058(12) 0.29818(18) 0.40481(9) 0.0333(3) Uani 1 d . .
H5 H 0.344936 0.228968 0.442884 0.04 Uiso 1 calc . .
C6 C 0.36520(12) 0.40580(19) 0.29970(9) 0.0365(4) Uani 1 d . .
H6 H 0.354603 0.43012 0.249132 0.044 Uiso 1 calc . .
N1 N 0.45405(9) 0.70599(13) 0.46935(7) 0.0263(3) Uani 1 d . .
N2 N 0.45453(9) 0.74596(14) 0.39435(7) 0.0294(3) Uani 1 d . .
N3 N 0.39197(11) 0.94104(16) 0.45678(9) 0.0419(3) Uani 1 d . .
N4 N 0.61299(9) 0.52124(14) 0.42851(7) 0.0260(3) Uani 1 d . .
N5 N 0.59692(9) 0.58065(14) 0.35759(6) 0.0286(3) Uani 1 d . .
N6 N 0.75756(11) 0.52366(18) 0.36386(8) 0.0427(4) Uani 1 d . .
N7 N 0.42027(9) 0.41636(13) 0.41543(6) 0.0260(3) Uani 1 d . .
N8 N 0.42312(10) 0.48651(14) 0.34600(7) 0.0288(3) Uani 1 d . .
N9 N 0.32435(11) 0.28668(17) 0.33400(8) 0.0426(3) Uani 1 d . .
B1 B 0.48942(12) 0.6282(2) 0.33555(9) 0.0298(4) Uani 1 d . .
H1A H 0.486004 0.668289 0.283881 0.036 Uiso 1 calc . .
FE1 Fe 0.5 0.5 0.5 0.02007(10) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3140(19) . ?
C1 N3 1.346(2) . ?
C1 H1 0.93 . ?
C2 N3 1.314(2) . ?
C2 N2 1.3305(19) . ?
C2 H2 0.93 . ?
C3 N4 1.3179(19) . ?
C3 N6 1.353(2) . ?
C3 H3 0.93 . ?
C4 N6 1.325(2) . ?
C4 N5 1.3255(19) . ?
C4 H4 0.93 . ?
C5 N7 1.3198(19) . ?
C5 N9 1.346(2) . ?
C5 H5 0.93 . ?
C6 N9 1.325(2) . ?
C6 N8 1.3293(19) . ?
C6 H6 0.93 . ?
N1 N2 1.3717(16) . ?
N1 FE1 1.9822(11) . ?
N2 B1 1.537(2) . ?
N4 N5 1.3747(15) . ?
N4 FE1 1.9754(12) . ?
N5 B1 1.5428(19) . ?
N7 N8 1.3736(16) . ?
N7 FE1 1.9758(11) . ?
N8 B1 1.535(2) . ?
B1 H1A 0.98 . ?
FE1 N4 1.9754(12) 5_666 ?
FE1 N7 1.9759(11) 5_666 ?
FE1 N1 1.9822(11) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 114.06(14) . . ?
N1 C1 H1 123 . . ?
N3 C1 H1 123 . . ?
N3 C2 N2 112.53(14) . . ?
N3 C2 H2 123.7 . . ?
N2 C2 H2 123.7 . . ?
N4 C3 N6 114.09(14) . . ?
N4 C3 H3 123 . . ?
N6 C3 H3 123 . . ?
N6 C4 N5 112.35(13) . . ?
N6 C4 H4 123.8 . . ?
N5 C4 H4 123.8 . . ?
N7 C5 N9 114.06(14) . . ?
N7 C5 H5 123 . . ?
N9 C5 H5 123 . . ?
N9 C6 N8 112.11(14) . . ?
N9 C6 H6 123.9 . . ?
N8 C6 H6 123.9 . . ?
C1 N1 N2 104.12(12) . . ?
C1 N1 FE1 136.13(10) . . ?
N2 N1 FE1 119.71(9) . . ?
C2 N2 N1 106.74(12) . . ?
C2 N2 B1 134.21(13) . . ?
N1 N2 B1 118.93(11) . . ?
C2 N3 C1 102.54(13) . . ?
C3 N4 N5 103.88(12) . . ?
C3 N4 FE1 136.07(11) . . ?
N5 N4 FE1 120.04(9) . . ?
C4 N5 N4 107.36(12) . . ?
C4 N5 B1 134.10(12) . . ?
N4 N5 B1 118.53(11) . . ?
C4 N6 C3 102.33(13) . . ?
C5 N7 N8 103.94(11) . . ?
C5 N7 FE1 136.34(10) . . ?
N8 N7 FE1 119.70(9) . . ?
C6 N8 N7 107.22(12) . . ?
C6 N8 B1 133.69(13) . . ?
N7 N8 B1 119.05(11) . . ?
C6 N9 C5 102.67(13) . . ?
N8 B1 N2 106.71(12) . . ?
N8 B1 N5 106.63(12) . . ?
N2 B1 N5 106.96(12) . . ?
N8 B1 H1A 112.1 . . ?
N2 B1 H1A 112.1 . . ?
N5 B1 H1A 112.1 . . ?
N4 FE1 N4 180.0 5_666 . ?
N4 FE1 N7 92.24(5) 5_666 . ?
N4 FE1 N7 87.76(5) . . ?
N4 FE1 N7 87.77(5) 5_666 5_666 ?
N4 FE1 N7 92.23(5) . 5_666 ?
N7 FE1 N7 180.0 . 5_666 ?
N4 FE1 N1 88.56(5) 5_666 5_666 ?
N4 FE1 N1 91.44(5) . 5_666 ?
N7 FE1 N1 92.02(5) . 5_666 ?
N7 FE1 N1 87.98(5) 5_666 5_666 ?
N4 FE1 N1 91.44(5) 5_666 . ?
N4 FE1 N1 88.56(5) . . ?
N7 FE1 N1 87.98(5) . . ?
N7 FE1 N1 92.02(5) 5_666 . ?
N1 FE1 N1 180.00(6) 5_666 . ?
N4 FE1 FE1 54.16(3) 5_666 2_466 ?
N4 FE1 FE1 125.84(3) . 2_466 ?
N7 FE1 FE1 75.77(3) . 2_466 ?
N7 FE1 FE1 104.23(3) 5_666 2_466 ?
N1 FE1 FE1 139.34(3) 5_666 2_466 ?
N1 FE1 FE1 40.66(3) . 2_466 ?
N4 FE1 FE1 95.41(3) 5_666 1_565 ?
N4 FE1 FE1 84.59(3) . 1_565 ?
N7 FE1 FE1 111.78(3) . 1_565 ?
N7 FE1 FE1 68.22(3) 5_666 1_565 ?
N1 FE1 FE1 155.63(3) 5_666 1_565 ?
N1 FE1 FE1 24.37(3) . 1_565 ?
FE1 FE1 FE1 56.679(1) 2_466 1_565 ?
N4 FE1 FE1 122.10(4) 5_666 3_645 ?
N4 FE1 FE1 57.90(4) . 3_645 ?
N7 FE1 FE1 32.55(3) . 3_645 ?
N7 FE1 FE1 147.45(3) 5_666 3_645 ?
N1 FE1 FE1 80.82(3) 5_666 3_645 ?
N1 FE1 FE1 99.18(3) . 3_645 ?
FE1 FE1 FE1 104.122(1) 2_466 3_645 ?
FE1 FE1 FE1 116.368(1) 1_565 3_645 ?
N4 FE1 FE1 87.03(3) 5_666 4_665 ?
N4 FE1 FE1 92.97(3) . 4_665 ?
N7 FE1 FE1 158.16(3) . 4_665 ?
N7 FE1 FE1 21.84(3) 5_666 4_665 ?
N1 FE1 FE1 66.15(3) 5_666 4_665 ?
N1 FE1 FE1 113.85(3) . 4_665 ?
FE1 FE1 FE1 120.204(1) 2_466 4_665 ?
FE1 FE1 FE1 90.0 1_565 4_665 ?
FE1 FE1 FE1 135.674(1) 3_645 4_665 ?
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
C3 H3 N3 0.93 2.57 3.219(2) 126.9 2_566
C4 H4 N9 0.93 2.42 3.298(2) 157.2 3_655
C5 H5 N3 0.93 2.61 3.289(2) 130.1 1_545
C6 H6 N6 0.93 2.52 3.390(2) 156.3 8_556
C6 H6 N6 0.93 2.52 3.390(2) 156.3 8_556
####################################################################### 
# 
# 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_SR238amb
_database_code_depnum_ccdc_archive 'CCDC 1534493'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_date             2016-11-15T16:44:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C12 H14 B2 Fe N18, 6(H2 O)'
_chemical_formula_sum            'C12 H26 B2 Fe N18 O6'
_chemical_formula_weight         595.98
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'
_space_group_IT_number           64
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'x, -y, -z'
'-x, y-1/2, -z-1/2'
'x, y-1/2, -z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y, -z-1/2'
'x+1/2, y, -z-1/2'
_cell_length_a                   10.9140(9)
_cell_length_b                   20.5461(15)
_cell_length_c                   11.5001(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2578.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3546
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      22.21
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       platelet
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.995

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_number            21672
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_full        24.711
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             1171
_reflns_number_gt                947
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+5.4676P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1171
_refine_ls_number_parameters     109
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.095
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.7286(3) 0.58482(14) 0.5378(3) 0.0483(7) Uani 1 d . .
H1 H 0.761151 0.560358 0.598416 0.058 Uiso 1 calc . .
C4 C 0.7068(3) 0.65773(14) 0.4135(3) 0.0518(7) Uani 1 d . .
H3 H 0.718409 0.694581 0.367874 0.062 Uiso 1 calc . .
C1 C 0.5 0.44585(18) 0.2507(3) 0.0394(9) Uani 1 d . .
H4 H 0.5 0.402072 0.271253 0.047 Uiso 1 calc . .
C2 C 0.5 0.5305(2) 0.1504(3) 0.0433(9) Uani 1 d . .
H6 H 0.5 0.559329 0.088047 0.052 Uiso 1 calc . .
N1 N 0.5 0.49327(14) 0.3277(2) 0.0356(7) Uani 1 d . .
N2 N 0.5 0.54890(14) 0.2614(2) 0.0380(7) Uani 1 d . .
N4 N 0.62672(19) 0.56930(10) 0.48432(16) 0.0365(5) Uani 1 d . .
N5 N 0.6128(2) 0.61739(10) 0.40228(17) 0.0383(5) Uani 1 d . .
N3 N 0.5 0.46639(17) 0.1393(3) 0.0476(8) Uani 1 d . .
N6 N 0.7818(2) 0.63931(13) 0.4972(2) 0.0610(7) Uani 1 d . .
O1 O 0 0.71078(19) 0.5514(5) 0.1115(17) Uani 1 d . .
H101 H -0.067(3) 0.6879(19) 0.533(4) 0.134 Uiso 1 d . .
O2 O 0.25 0.7120(3) 0.75 0.259(6) Uani 1 d . .
H200 H 0.298(8) 0.686(3) 0.794(8) 0.31 Uiso 1 d . .
O3 O 0.5 0.7057(2) 0.6398(6) 0.190(3) Uani 1 d . .
H300 H 0.570947 0.715425 0.676989 0.228 Uiso 1 d . .
FE1 Fe 0.5 0.5 0.5 0.0283(2) Uani 1 d . .
B1 B 0.5 0.6157(2) 0.3225(4) 0.0408(10) Uani 1 d . .
H1A H 0.500001 0.651774 0.266753 0.049 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 N4 1.310(3) . ?
C3 N6 1.345(4) . ?
C4 N6 1.319(4) . ?
C4 N5 1.325(3) . ?
C1 N1 1.317(5) . ?
C1 N3 1.348(5) . ?
C2 N3 1.324(5) . ?
C2 N2 1.331(5) . ?
N1 N2 1.374(4) . ?
N1 FE1 1.987(3) . ?
N2 B1 1.543(5) . ?
N4 N5 1.374(3) . ?
N4 FE1 1.993(2) . ?
N5 B1 1.536(3) . ?
FE1 N1 1.987(3) 9_666 ?
FE1 N4 1.993(2) 9_666 ?
FE1 N4 1.993(2) 10_566 ?
FE1 N4 1.993(2) 2_655 ?
B1 N5 1.536(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C3 N6 114.0(3) . . ?
N6 C4 N5 111.8(3) . . ?
N1 C1 N3 114.0(3) . . ?
N3 C2 N2 112.0(3) . . ?
C1 N1 N2 104.0(3) . . ?
C1 N1 FE1 136.2(3) . . ?
N2 N1 FE1 119.7(2) . . ?
C2 N2 N1 107.2(3) . . ?
C2 N2 B1 133.6(3) . . ?
N1 N2 B1 119.2(3) . . ?
C3 N4 N5 103.9(2) . . ?
C3 N4 FE1 136.08(19) . . ?
N5 N4 FE1 119.94(15) . . ?
C4 N5 N4 107.3(2) . . ?
C4 N5 B1 133.8(3) . . ?
N4 N5 B1 118.8(2) . . ?
C2 N3 C1 102.7(3) . . ?
C4 N6 C3 102.9(2) . . ?
N1 FE1 N1 180 9_666 . ?
N1 FE1 N4 87.68(8) 9_666 9_666 ?
N1 FE1 N4 92.32(8) . 9_666 ?
N1 FE1 N4 87.68(8) 9_666 10_566 ?
N1 FE1 N4 92.32(8) . 10_566 ?
N4 FE1 N4 87.88(12) 9_666 10_566 ?
N1 FE1 N4 92.32(8) 9_666 2_655 ?
N1 FE1 N4 87.68(8) . 2_655 ?
N4 FE1 N4 92.12(12) 9_666 2_655 ?
N4 FE1 N4 180 10_566 2_655 ?
N1 FE1 N4 92.32(8) 9_666 . ?
N1 FE1 N4 87.68(8) . . ?
N4 FE1 N4 180 9_666 . ?
N4 FE1 N4 92.12(12) 10_566 . ?
N4 FE1 N4 87.88(12) 2_655 . ?
N5 B1 N5 106.6(3) . 2_655 ?
N5 B1 N2 107.0(2) . . ?
N5 B1 N2 107.0(2) 2_655 . ?
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
C4 H3 O2 0.93 2.38 3.306(6) 179.3 14_566
C1 H4 O3 0.93 2.44 3.359(7) 169.9 9_666
C2 H6 N3 0.93 2.67 3.333(5) 129.1 9_665
O1 H101 N6 0.893(10) 1.974(11) 2.867(3) 178(5) 1_455
O2 H200 N6 0.902(10) 2.59(8) 3.286(4) 134(9) 16_457
O3 H300 O2 0.91 2.13 3.011(3) 164.3 2_655

