# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

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

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1471511'
_audit_update_record             
;
2016-08-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 B2 Fe2 Mn N18 O6'
_chemical_formula_weight         1077.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.22(3)
_cell_length_b                   27.66(5)
_cell_length_c                   14.27(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6005(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1437
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      18.43

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10120
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             2719
_reflns_number_gt                1457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2719
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44568(5) 0.63821(3) 1.0000 0.0483(4) Uani 1 2 d S T P . .
Mn1 Mn 0.5000 0.5000 0.7500 0.0516(5) Uani 1 4 d S T P . .
N1 N 0.4267(2) 0.73347(16) 0.9119(3) 0.0553(12) Uani 1 1 d . . . . .
N2 N 0.4080(2) 0.68510(15) 0.8995(3) 0.0525(11) Uani 1 1 d . . . . .
N3 N 0.5674(3) 0.7197(2) 1.0000 0.0549(16) Uani 1 2 d S T P . .
N4 N 0.5647(3) 0.6698(2) 1.0000 0.0498(15) Uani 1 2 d S T P . .
N5 N 0.2609(4) 0.5913(3) 1.0000 0.103(3) Uani 1 2 d S T P . .
N6 N 0.4965(3) 0.55689(16) 0.8578(3) 0.0660(13) Uani 1 1 d . . . . .
C1 C 0.4061(4) 0.8140(2) 0.8319(5) 0.099(2) Uani 1 1 d . . . . .
H1A H 0.3814 0.8253 0.7739 0.149 Uiso 1 1 calc R U . . .
H1C H 0.3753 0.8285 0.8834 0.149 Uiso 1 1 calc R U . . .
H1D H 0.4671 0.8228 0.8348 0.149 Uiso 1 1 calc R U . . .
C2 C 0.3973(3) 0.7596(2) 0.8373(4) 0.0631(15) Uani 1 1 d . . . . .
C3 C 0.3602(3) 0.7275(2) 0.7752(4) 0.0739(17) Uani 1 1 d . . . . .
H3A H 0.3357 0.7351 0.7174 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3660(3) 0.6811(2) 0.8153(4) 0.0639(15) Uani 1 1 d . . . . .
C5 C 0.3327(4) 0.6332(2) 0.7737(4) 0.093(2) Uani 1 1 d . . . . .
H5A H 0.3055 0.6393 0.7141 0.139 Uiso 1 1 calc R U . . .
H5B H 0.3812 0.6114 0.7654 0.139 Uiso 1 1 calc R U . . .
H5C H 0.2905 0.6190 0.8155 0.139 Uiso 1 1 calc R U . . .
C6 C 0.6760(5) 0.7886(3) 1.0000 0.089(3) Uani 1 2 d S T P . .
H6A H 0.7388 0.7920 1.0000 0.134 Uiso 1 2 d R U P . .
H6B H 0.6522 0.8038 0.9451 0.134 Uiso 0.5 1 d R U P . .
C7 C 0.6522(5) 0.7366(3) 1.0000 0.062(2) Uani 1 2 d S T P . .
C8 C 0.7070(5) 0.6956(3) 1.0000 0.066(2) Uani 1 2 d S T P . .
H8A H 0.7438 0.6956 1.0546 0.080 Uiso 0.5 1 d R U P . .
C9 C 0.6501(4) 0.6531(3) 1.0000 0.061(2) Uani 1 2 d S T P . .
C10 C 0.6776(5) 0.6006(3) 1.0000 0.076(3) Uani 1 2 d S T P . .
H10A H 0.6259 0.5807 1.0000 0.114 Uiso 1 2 d R U P . .
H10B H 0.7118 0.5938 0.9451 0.114 Uiso 0.5 1 d R U P . .
C11 C 0.3278(5) 0.6076(3) 1.0000 0.066(2) Uani 1 2 d S T P . .
C12 C 0.4782(3) 0.5891(2) 0.9087(4) 0.0578(14) Uani 1 1 d . . . . .
B1 B 0.4787(5) 0.7482(3) 1.0000 0.062(2) Uani 1 2 d S T P . .
H1B H 0.4898 0.7831 1.0000 0.074 Uiso 1 2 calc R U P . .
O1 O 0.6461(4) 0.5000 0.7500 0.0908(18) Uani 1 2 d S T P . .
C13 C 0.7052(10) 0.5000(6) 0.8221(13) 0.131(6) Uani 0.5 1 d . . P . .
H13A H 0.6607 0.4901 0.8668 0.157 Uiso 0.5 1 calc R U P . .
H13B H 0.7039 0.5350 0.8265 0.157 Uiso 0.5 1 calc R U P . .
C14 C 0.7755(10) 0.4964(5) 0.8931(12) 0.145(6) Uani 0.5 1 d . . P . .
H14A H 0.7576 0.5141 0.9478 0.217 Uiso 0.5 1 d R U P . .
H14B H 0.7850 0.4632 0.9095 0.217 Uiso 0.5 1 d R U P . .
H14C H 0.8290 0.5100 0.8690 0.217 Uiso 0.5 1 d R U P . .


_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
Fe1 C12 1.946(6) 10_557 ?
Fe1 C12 1.946(6) . ?
Fe1 C11 1.984(9) . ?
Fe1 N4 2.011(6) . ?
Fe1 N2 2.017(5) 10_557 ?
Fe1 N2 2.017(5) . ?
Mn1 N6 2.201(5) 8_456 ?
Mn1 N6 2.201(5) 7_546 ?
Mn1 N6 2.201(5) 2_665 ?
Mn1 N6 2.201(5) . ?
Mn1 O1 2.224(7) . ?
Mn1 O1 2.224(7) 2_665 ?
N1 C2 1.361(6) . ?
N1 N2 1.379(6) . ?
N1 B1 1.541(7) . ?
N2 C4 1.365(6) . ?
N3 C7 1.371(8) . ?
N3 N4 1.380(8) . ?
N3 B1 1.563(10) . ?
N4 C9 1.380(8) . ?
N5 C11 1.113(9) . ?
N6 C12 1.182(6) . ?
C1 C2 1.513(8) . ?
C2 C3 1.375(8) . ?
C3 C4 1.407(7) . ?
C4 C5 1.538(7) . ?
C6 C7 1.485(10) . ?
C7 C8 1.407(9) . ?
C8 C9 1.462(10) . ?
C9 C10 1.511(10) . ?
B1 N1 1.541(7) 10_557 ?
O1 C13 1.366(16) . ?
O1 C13 1.366(16) 8_456 ?
C13 C14 1.477(19) . ?

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
C12 Fe1 C12 84.0(3) 10_557 . ?
C12 Fe1 C11 86.1(2) 10_557 . ?
C12 Fe1 C11 86.1(2) . . ?
C12 Fe1 N4 94.3(2) 10_557 . ?
C12 Fe1 N4 94.3(2) . . ?
C11 Fe1 N4 179.5(3) . . ?
C12 Fe1 N2 92.6(2) 10_557 10_557 ?
C12 Fe1 N2 175.7(2) . 10_557 ?
C11 Fe1 N2 91.0(2) . 10_557 ?
N4 Fe1 N2 88.67(18) . 10_557 ?
C12 Fe1 N2 175.7(2) 10_557 . ?
C12 Fe1 N2 92.6(2) . . ?
C11 Fe1 N2 91.0(2) . . ?
N4 Fe1 N2 88.67(18) . . ?
N2 Fe1 N2 90.6(3) 10_557 . ?
N6 Mn1 N6 91.3(3) 8_456 7_546 ?
N6 Mn1 N6 88.7(3) 8_456 2_665 ?
N6 Mn1 N6 177.2(2) 7_546 2_665 ?
N6 Mn1 N6 177.2(2) 8_456 . ?
N6 Mn1 N6 88.7(3) 7_546 . ?
N6 Mn1 N6 91.3(3) 2_665 . ?
N6 Mn1 O1 91.39(11) 8_456 . ?
N6 Mn1 O1 88.61(11) 7_546 . ?
N6 Mn1 O1 88.61(11) 2_665 . ?
N6 Mn1 O1 91.39(11) . . ?
N6 Mn1 O1 88.61(11) 8_456 2_665 ?
N6 Mn1 O1 91.39(11) 7_546 2_665 ?
N6 Mn1 O1 91.39(11) 2_665 2_665 ?
N6 Mn1 O1 88.61(11) . 2_665 ?
O1 Mn1 O1 180.0 . 2_665 ?
C2 N1 N2 110.3(5) . . ?
C2 N1 B1 131.8(6) . . ?
N2 N1 B1 117.8(5) . . ?
C4 N2 N1 106.7(4) . . ?
C4 N2 Fe1 135.0(4) . . ?
N1 N2 Fe1 118.3(3) . . ?
C7 N3 N4 111.6(5) . . ?
C7 N3 B1 129.9(7) . . ?
N4 N3 B1 118.5(5) . . ?
N3 N4 C9 107.9(5) . . ?
N3 N4 Fe1 117.5(4) . . ?
C9 N4 Fe1 134.6(5) . . ?
C12 N6 Mn1 166.8(4) . . ?
N1 C2 C3 107.2(5) . . ?
N1 C2 C1 122.6(6) . . ?
C3 C2 C1 130.1(6) . . ?
C2 C3 C4 107.5(5) . . ?
N2 C4 C3 108.2(5) . . ?
N2 C4 C5 124.3(5) . . ?
C3 C4 C5 127.5(5) . . ?
N3 C7 C8 106.5(7) . . ?
N3 C7 C6 124.1(7) . . ?
C8 C7 C6 129.4(7) . . ?
C7 C8 C9 107.2(6) . . ?
N4 C9 C8 106.8(7) . . ?
N4 C9 C10 125.7(6) . . ?
C8 C9 C10 127.5(6) . . ?
N5 C11 Fe1 178.6(8) . . ?
N6 C12 Fe1 175.4(5) . . ?
N1 B1 N1 109.4(6) . 10_557 ?
N1 B1 N3 108.1(4) . . ?
N1 B1 N3 108.2(4) 10_557 . ?
C13 O1 C13 97.7(15) . 8_456 ?
C13 O1 Mn1 131.2(7) . . ?
C13 O1 Mn1 131.2(7) 8_456 . ?
O1 C13 C14 173.4(17) . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.069



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

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1497234'
_audit_update_record             
;
2016-08-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 B2 Co Fe2 N18 O6'
_chemical_formula_weight         1081.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.022(9)
_cell_length_b                   26.818(17)
_cell_length_c                   13.992(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5637(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2043
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      21.16

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.855
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12378
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2525
_reflns_number_gt                1757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2525
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55291(5) 0.36355(3) 0.0000 0.0391(3) Uani 1 2 d S T P . .
Co1 Co 0.5000 0.5000 0.2500 0.0410(4) Uani 1 4 d S T P . .
N1 N 0.4306(3) 0.28026(18) 0.0000 0.0457(13) Uani 1 2 d S T P . .
N2 N 0.4344(3) 0.33143(18) 0.0000 0.0436(12) Uani 1 2 d S T P . .
N3 N 0.5717(2) 0.26671(13) 0.0882(3) 0.0464(9) Uani 1 1 d . . . . .
N4 N 0.5907(2) 0.31573(13) 0.1019(2) 0.0445(9) Uani 1 1 d . . . . .
N5 N 0.5044(2) 0.44474(13) 0.1443(3) 0.0509(9) Uani 1 1 d . . . . .
N6 N 0.7376(5) 0.4110(3) 0.0000 0.098(3) Uani 1 2 d S T P . .
C1 C 0.3228(5) 0.2111(3) 0.0000 0.077(2) Uani 1 2 d S T P . .
H1C H 0.2592 0.2078 0.0000 0.116 Uiso 1 2 d R U P . .
H1D H 0.3468 0.1954 -0.0560 0.116 Uiso 0.5 1 d R U P . .
C2 C 0.3465(4) 0.2644(3) 0.0000 0.0533(16) Uani 1 2 d S T P . .
C3 C 0.2938(4) 0.3054(3) 0.0000 0.0587(18) Uani 1 2 d S T P . .
H3A H 0.2319 0.3059 0.0000 0.070 Uiso 1 2 calc R U P . .
C4 C 0.3498(4) 0.3464(3) 0.0000 0.0531(17) Uani 1 2 d S T P . .
C5 C 0.3210(4) 0.4004(3) 0.0000 0.0647(19) Uani 1 2 d S T P . .
H5A H 0.3732 0.4210 0.0000 0.097 Uiso 1 2 d R U P . .
H5B H 0.2862 0.4073 -0.0560 0.097 Uiso 0.5 1 d R U P . .
C6 C 0.5929(4) 0.1845(2) 0.1669(5) 0.089(2) Uani 1 1 d . . . . .
H6A H 0.6180 0.1722 0.2255 0.134 Uiso 1 1 calc R U . . .
H6B H 0.5310 0.1756 0.1639 0.134 Uiso 1 1 calc R U . . .
H6C H 0.6238 0.1700 0.1137 0.134 Uiso 1 1 calc R U . . .
C7 C 0.6020(3) 0.24049(18) 0.1634(4) 0.0564(12) Uani 1 1 d . . . . .
C8 C 0.6401(3) 0.2734(2) 0.2260(4) 0.0649(14) Uani 1 1 d . . . . .
H8A H 0.6660 0.2657 0.2846 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6330(3) 0.31915(19) 0.1863(3) 0.0554(13) Uani 1 1 d . . . . .
C10 C 0.6666(4) 0.3668(2) 0.2278(4) 0.0788(17) Uani 1 1 d . . . . .
H10A H 0.6944 0.3603 0.2882 0.118 Uiso 1 1 calc R U . . .
H10B H 0.7092 0.3814 0.1850 0.118 Uiso 1 1 calc R U . . .
H10C H 0.6178 0.3895 0.2367 0.118 Uiso 1 1 calc R U . . .
C11 C 0.5202(3) 0.41310(15) 0.0922(3) 0.0434(10) Uani 1 1 d . . . . .
C12 C 0.6703(5) 0.3936(2) 0.0000 0.0593(18) Uani 1 2 d S T P . .
O1 O 0.3602(3) 0.5000 0.2500 0.0715(14) Uani 1 2 d S T P . .
B1 B 0.5180(5) 0.2509(3) 0.0000 0.0477(17) Uani 1 2 d S T P . .
C13 C 0.3040(9) 0.4992(5) 0.1770(12) 0.108(5) Uani 0.5 1 d . . P . .
H13A H 0.3121 0.4638 0.1656 0.129 Uiso 0.5 1 d R U P . .
H13B H 0.3461 0.5144 0.1333 0.129 Uiso 0.5 1 d R U P . .
C14 C 0.2315(9) 0.5031(5) 0.1093(10) 0.100(4) Uani 0.5 1 d . . P . .
H14A H 0.2483 0.4884 0.0494 0.149 Uiso 0.5 1 d R U P . .
H14B H 0.1806 0.4858 0.1346 0.149 Uiso 0.5 1 d R U P . .
H14C H 0.2169 0.5376 0.0999 0.149 Uiso 0.5 1 d R U P . .


_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
Fe1 C11 1.916(5) 10 ?
Fe1 C11 1.916(5) . ?
Fe1 C12 1.939(8) . ?
Fe1 N2 1.978(5) . ?
Fe1 N4 1.999(3) 10 ?
Fe1 N4 1.999(3) . ?
Co1 N5 2.095(4) . ?
Co1 N5 2.095(4) 8_455 ?
Co1 N5 2.095(4) 7_545 ?
Co1 N5 2.095(4) 2_665 ?
Co1 O1 2.099(5) . ?
Co1 O1 2.099(5) 2_665 ?
N1 C2 1.333(7) . ?
N1 N2 1.373(6) . ?
N1 B1 1.531(8) . ?
N2 C4 1.332(7) . ?
N3 C7 1.345(5) . ?
N3 N4 1.359(5) . ?
N3 B1 1.535(5) . ?
N4 C9 1.345(5) . ?
N5 C11 1.144(5) . ?
N6 C12 1.114(9) . ?
C1 C2 1.473(9) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9599 . ?
C2 C3 1.355(9) . ?
C3 C4 1.385(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.511(9) . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9600 . ?
C6 C7 1.510(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.369(7) . ?
C8 C9 1.351(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.492(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O1 C13 1.326(16) . ?
O1 C13 1.326(16) 8_455 ?
B1 N3 1.535(5) 10 ?
C13 C14 1.447(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9699 . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9599 . ?

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
C11 Fe1 C11 84.6(2) 10 . ?
C11 Fe1 C12 86.88(19) 10 . ?
C11 Fe1 C12 86.88(19) . . ?
C11 Fe1 N2 94.06(17) 10 . ?
C11 Fe1 N2 94.06(17) . . ?
C12 Fe1 N2 178.7(2) . . ?
C11 Fe1 N4 92.17(16) 10 10 ?
C11 Fe1 N4 175.94(16) . 10 ?
C12 Fe1 N4 90.48(17) . 10 ?
N2 Fe1 N4 88.62(14) . 10 ?
C11 Fe1 N4 175.94(16) 10 . ?
C11 Fe1 N4 92.17(16) . . ?
C12 Fe1 N4 90.48(17) . . ?
N2 Fe1 N4 88.62(14) . . ?
N4 Fe1 N4 90.9(2) 10 . ?
N5 Co1 N5 176.4(2) . 8_455 ?
N5 Co1 N5 89.9(2) . 7_545 ?
N5 Co1 N5 90.2(2) 8_455 7_545 ?
N5 Co1 N5 90.2(2) . 2_665 ?
N5 Co1 N5 89.9(2) 8_455 2_665 ?
N5 Co1 N5 176.4(2) 7_545 2_665 ?
N5 Co1 O1 91.79(10) . . ?
N5 Co1 O1 91.79(10) 8_455 . ?
N5 Co1 O1 88.21(10) 7_545 . ?
N5 Co1 O1 88.21(10) 2_665 . ?
N5 Co1 O1 88.21(10) . 2_665 ?
N5 Co1 O1 88.21(10) 8_455 2_665 ?
N5 Co1 O1 91.79(10) 7_545 2_665 ?
N5 Co1 O1 91.79(10) 2_665 2_665 ?
O1 Co1 O1 180.0 . 2_665 ?
C2 N1 N2 111.0(5) . . ?
C2 N1 B1 130.4(5) . . ?
N2 N1 B1 118.6(5) . . ?
C4 N2 N1 105.2(5) . . ?
C4 N2 Fe1 136.6(5) . . ?
N1 N2 Fe1 118.2(3) . . ?
C7 N3 N4 109.0(4) . . ?
C7 N3 B1 131.5(4) . . ?
N4 N3 B1 119.4(4) . . ?
C9 N4 N3 106.8(3) . . ?
C9 N4 Fe1 135.8(3) . . ?
N3 N4 Fe1 117.5(3) . . ?
C11 N5 Co1 169.0(4) . . ?
C2 C1 H1C 109.2 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 C3 107.1(6) . . ?
N1 C2 C1 122.6(6) . . ?
C3 C2 C1 130.3(6) . . ?
C2 C3 C4 106.8(6) . . ?
C2 C3 H3A 126.6 . . ?
C4 C3 H3A 126.6 . . ?
N2 C4 C3 109.9(6) . . ?
N2 C4 C5 124.2(6) . . ?
C3 C4 C5 125.9(6) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 107.8(4) . . ?
N3 C7 C6 121.0(5) . . ?
C8 C7 C6 131.2(5) . . ?
C9 C8 C7 106.8(4) . . ?
C9 C8 H8A 126.6 . . ?
C7 C8 H8A 126.6 . . ?
N4 C9 C8 109.7(4) . . ?
N4 C9 C10 124.1(4) . . ?
C8 C9 C10 126.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 Fe1 175.6(4) . . ?
N6 C12 Fe1 179.7(7) . . ?
C13 O1 C13 100.8(13) . 8_455 ?
C13 O1 Co1 129.6(7) . . ?
C13 O1 Co1 129.6(7) 8_455 . ?
N1 B1 N3 108.0(3) . 10 ?
N1 B1 N3 108.0(3) . . ?
N3 B1 N3 107.1(5) 10 . ?
O1 C13 C14 169.3(13) . . ?
O1 C13 H13A 93.6 . . ?
C14 C13 H13A 93.3 . . ?
O1 C13 H13B 93.7 . . ?
C14 C13 H13B 92.7 . . ?
H13A C13 H13B 103.0 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.075



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

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1497235'
_audit_update_record             
;
2016-08-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 B2 Fe3 N18 O6'
_chemical_formula_weight         1078.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.97(2)
_cell_length_b                   27.32(4)
_cell_length_c                   14.14(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5785(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1197
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      21.73

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13030
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2643
_reflns_number_gt                1651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2643
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.7500 0.0390(4) Uani 1 4 d S T P . .
Fe2 Fe 0.44563(5) 0.63731(3) 1.0000 0.0373(3) Uani 1 2 d S T P . .
N1 N 0.5675(3) 0.72015(18) 1.0000 0.0390(13) Uani 1 2 d S T P . .
N2 N 0.5655(3) 0.66921(18) 1.0000 0.0394(13) Uani 1 2 d S T P . .
N3 N 0.4256(2) 0.73320(13) 0.9120(3) 0.0412(9) Uani 1 1 d . . . . .
N4 N 0.4064(2) 0.68427(12) 0.8982(2) 0.0392(9) Uani 1 1 d . . . . .
N5 N 0.4959(2) 0.55656(14) 0.8572(3) 0.0448(9) Uani 1 1 d . . . . .
N6 N 0.2572(4) 0.5905(3) 1.0000 0.083(2) Uani 1 2 d S T P . .
C1 C 0.6787(4) 0.6013(2) 1.0000 0.0560(19) Uani 1 2 d S T P . .
H1B H 0.6314 0.5752 1.0000 0.084 Uiso 1 2 d R U P . .
H1C H 0.7187 0.5886 0.9446 0.084 Uiso 0.5 1 d R U P . .
C2 C 0.6507(4) 0.6543(2) 1.0000 0.0425(16) Uani 1 2 d S T P . .
C3 C 0.7081(4) 0.6958(2) 1.0000 0.0487(17) Uani 1 2 d S T P . .
H3A H 0.7703 0.6957 1.0000 0.058 Uiso 1 2 calc R U P . .
C4 C 0.6533(4) 0.7362(2) 1.0000 0.0441(16) Uani 1 2 d S T P . .
C5 C 0.6785(5) 0.7890(2) 1.0000 0.066(2) Uani 1 2 d S T P . .
H5A H 0.6251 0.8085 1.0000 0.100 Uiso 1 2 d R U P . .
H5B H 0.7130 0.7963 1.0554 0.100 Uiso 0.5 1 d R U P . .
C6 C 0.4060(4) 0.81420(18) 0.8296(4) 0.0727(17) Uani 1 1 d . . . . .
H6A H 0.4350 0.8260 0.8856 0.109 Uiso 1 1 calc R U . . .
H6B H 0.4412 0.8226 0.7752 0.109 Uiso 1 1 calc R U . . .
H6C H 0.3480 0.8289 0.8243 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3964(3) 0.75917(18) 0.8354(4) 0.0517(13) Uani 1 1 d . . . . .
C8 C 0.3597(3) 0.7266(2) 0.7731(4) 0.0608(15) Uani 1 1 d . . . . .
H8A H 0.3351 0.7341 0.7145 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3659(3) 0.68035(18) 0.8129(3) 0.0487(12) Uani 1 1 d . . . . .
C10 C 0.3330(4) 0.6340(2) 0.7721(4) 0.0722(17) Uani 1 1 d . . . . .
H10A H 0.3069 0.6403 0.7113 0.108 Uiso 1 1 calc R U . . .
H10B H 0.3819 0.6116 0.7652 0.108 Uiso 1 1 calc R U . . .
H10C H 0.2888 0.6201 0.8133 0.108 Uiso 1 1 calc R U . . .
C11 C 0.4792(3) 0.58821(16) 0.9093(3) 0.0404(11) Uani 1 1 d . . . . .
C12 C 0.3267(5) 0.6072(2) 1.0000 0.0534(18) Uani 1 2 d S T P . .
O1 O 0.6431(3) 0.5000 0.7500 0.0610(13) Uani 1 2 d S T P . .
B1 B 0.4797(5) 0.7488(3) 1.0000 0.0445(19) Uani 1 2 d S T P . .
C13 C 0.6996(8) 0.5004(4) 0.8228(9) 0.076(3) Uani 0.5 1 d . . P . .
H13A H 0.6573 0.4827 0.8621 0.091 Uiso 0.5 1 d R U P . .
H13B H 0.6864 0.5343 0.8370 0.091 Uiso 0.5 1 d R U P . .
C14 C 0.7653(7) 0.4980(4) 0.8958(10) 0.084(4) Uani 0.5 1 d . . P . .
H14A H 0.7415 0.5097 0.9547 0.127 Uiso 0.5 1 d R U P . .
H14B H 0.7850 0.4647 0.9033 0.127 Uiso 0.5 1 d R U P . .
H14C H 0.8150 0.5180 0.8773 0.127 Uiso 0.5 1 d R U P . .
H1A H 0.489(3) 0.793(2) 1.0000 0.045(16) Uiso 1 2 d S . P . .


_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
Fe1 O1 2.143(6) 2_665 ?
Fe1 O1 2.143(6) . ?
Fe1 N5 2.166(5) . ?
Fe1 N5 2.166(5) 8_456 ?
Fe1 N5 2.166(5) 2_665 ?
Fe1 N5 2.166(5) 7_546 ?
Fe2 C11 1.923(5) . ?
Fe2 C11 1.923(5) 10_557 ?
Fe2 C12 1.961(8) . ?
Fe2 N2 1.995(5) . ?
Fe2 N4 2.015(4) . ?
Fe2 N4 2.015(4) 10_557 ?
N1 C4 1.357(7) . ?
N1 N2 1.392(7) . ?
N1 B1 1.531(8) . ?
N2 C2 1.339(7) . ?
N3 C7 1.367(6) . ?
N3 N4 1.381(5) . ?
N3 B1 1.544(6) . ?
N4 C9 1.355(6) . ?
N5 C11 1.163(5) . ?
N6 C12 1.136(9) . ?
C1 C2 1.507(8) . ?
C1 H1B 1.0053 . ?
C1 H1C 1.0466 . ?
C2 C3 1.423(9) . ?
C3 C4 1.374(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.492(9) . ?
C5 H5A 0.9603 . ?
C5 H5B 0.9602 . ?
C6 C7 1.513(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.367(7) . ?
C8 C9 1.387(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.476(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O1 C13 1.332(12) 8_456 ?
O1 C13 1.332(12) . ?
B1 N3 1.544(6) 10_557 ?
B1 H1A 1.22(5) . ?
C13 C14 1.428(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9698 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9602 . ?

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 Fe1 O1 180.0 2_665 . ?
O1 Fe1 N5 88.39(9) 2_665 . ?
O1 Fe1 N5 91.61(9) . . ?
O1 Fe1 N5 88.39(9) 2_665 8_456 ?
O1 Fe1 N5 91.61(9) . 8_456 ?
N5 Fe1 N5 176.78(18) . 8_456 ?
O1 Fe1 N5 91.61(9) 2_665 2_665 ?
O1 Fe1 N5 88.39(9) . 2_665 ?
N5 Fe1 N5 91.1(2) . 2_665 ?
N5 Fe1 N5 89.0(2) 8_456 2_665 ?
O1 Fe1 N5 91.61(9) 2_665 7_546 ?
O1 Fe1 N5 88.39(9) . 7_546 ?
N5 Fe1 N5 89.0(2) . 7_546 ?
N5 Fe1 N5 91.1(2) 8_456 7_546 ?
N5 Fe1 N5 176.78(18) 2_665 7_546 ?
C11 Fe2 C11 83.7(3) . 10_557 ?
C11 Fe2 C12 86.8(2) . . ?
C11 Fe2 C12 86.8(2) 10_557 . ?
C11 Fe2 N2 94.00(18) . . ?
C11 Fe2 N2 94.00(18) 10_557 . ?
C12 Fe2 N2 178.9(2) . . ?
C11 Fe2 N4 92.5(2) . . ?
C11 Fe2 N4 175.27(16) 10_557 . ?
C12 Fe2 N4 90.15(18) . . ?
N2 Fe2 N4 89.07(16) . . ?
C11 Fe2 N4 175.27(16) . 10_557 ?
C11 Fe2 N4 92.5(2) 10_557 10_557 ?
C12 Fe2 N4 90.15(18) . 10_557 ?
N2 Fe2 N4 89.07(16) . 10_557 ?
N4 Fe2 N4 91.1(2) . 10_557 ?
C4 N1 N2 110.1(5) . . ?
C4 N1 B1 130.4(6) . . ?
N2 N1 B1 119.5(5) . . ?
C2 N2 N1 106.4(5) . . ?
C2 N2 Fe2 136.4(4) . . ?
N1 N2 Fe2 117.2(3) . . ?
C7 N3 N4 108.9(4) . . ?
C7 N3 B1 131.6(5) . . ?
N4 N3 B1 119.3(4) . . ?
C9 N4 N3 107.2(4) . . ?
C9 N4 Fe2 135.7(3) . . ?
N3 N4 Fe2 117.1(3) . . ?
C11 N5 Fe1 168.5(3) . . ?
C2 C1 H1B 119.1 . . ?
C2 C1 H1C 118.6 . . ?
H1B C1 H1C 99.6 . . ?
N2 C2 C3 109.5(5) . . ?
N2 C2 C1 123.8(6) . . ?
C3 C2 C1 126.7(6) . . ?
C4 C3 C2 106.1(6) . . ?
C4 C3 H3A 126.9 . . ?
C2 C3 H3A 126.9 . . ?
N1 C4 C3 107.9(6) . . ?
N1 C4 C5 123.4(6) . . ?
C3 C4 C5 128.7(6) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 109.4 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 107.6(4) . . ?
C8 C7 C6 130.6(5) . . ?
N3 C7 C6 121.9(5) . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
N4 C9 C8 108.7(4) . . ?
N4 C9 C10 124.5(4) . . ?
C8 C9 C10 126.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 Fe2 175.8(4) . . ?
N6 C12 Fe2 178.9(7) . . ?
C13 O1 C13 101.2(11) 8_456 . ?
C13 O1 Fe1 129.4(6) 8_456 . ?
C13 O1 Fe1 129.4(6) . . ?
N1 B1 N3 108.0(4) . . ?
N1 B1 N3 108.0(4) . 10_557 ?
N3 B1 N3 107.4(5) . 10_557 ?
N1 B1 H1A 114(2) . . ?
N3 B1 H1A 109.4(13) . . ?
N3 B1 H1A 109.4(13) 10_557 . ?
O1 C13 C14 174.8(12) . . ?
O1 C13 H13A 91.4 . . ?
C14 C13 H13A 90.7 . . ?
O1 C13 H13B 92.1 . . ?
C14 C13 H13B 92.0 . . ?
H13A C13 H13B 103.0 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 108.1 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.072



