# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_pypzbeyz
_database_code_depnum_ccdc_archive 'CCDC 1831200'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-07 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            'C17 H17 N5 O2'
_chemical_formula_weight         323.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.641(2)
_cell_length_b                   29.396(6)
_cell_length_c                   8.657(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.472(3)
_cell_angle_gamma                90
_cell_volume                     1656.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30388
_cell_measurement_theta_min      2.772
_cell_measurement_theta_max      27.662

_exptl_crystal_description       rod
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30066
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.772
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3842
_reflns_number_gt                3052
_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.
 
 _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 Apex D8 QUEST'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_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)+(0.0663P)²+1.4495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3842
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
O1 O 0.9193(3) 0.65525(8) 0.6982(2) 0.0619(6) Uani 1 1 d . . . . .
N1 N 0.4983(3) 0.57319(7) 0.0680(2) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.5680(4) 0.55586(8) -0.0528(3) 0.0382(5) Uani 1 1 d . . . . .
O2 O 0.1645(3) 0.64876(8) 0.4704(2) 0.0612(6) Uani 1 1 d . . . . .
H2A H 0.0873 0.6460 0.5329 0.092 Uiso 1 1 calc R U . . .
N2 N 0.4163(3) 0.54745(7) -0.1896(2) 0.0427(5) Uani 1 1 d . . . . .
C2 C 0.7722(4) 0.54688(10) -0.0519(3) 0.0517(7) Uani 1 1 d . . . . .
H2 H 0.8132 0.5343 -0.1393 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2187(4) 0.56055(10) -0.2194(3) 0.0504(6) Uani 1 1 d . . . . .
H6 H 0.1518 0.5761 -0.1508 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9120(4) 0.55716(11) 0.0819(3) 0.0569(7) Uani 1 1 d . . . . .
H3 H 1.0508 0.5514 0.0868 0.068 Uiso 1 1 calc R U . . .
N4 N 0.6835(3) 0.61817(7) 0.4476(2) 0.0414(5) Uani 1 1 d . . . . .
C4 C 0.8477(4) 0.57598(10) 0.2093(3) 0.0479(6) Uani 1 1 d . . . . .
H4 H 0.9414 0.5836 0.3005 0.057 Uiso 1 1 calc R U . . .
N5 N 0.6020(3) 0.63745(7) 0.5658(2) 0.0411(5) Uani 1 1 d . . . . .
H5 H 0.4714 0.6380 0.5610 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6394(4) 0.58331(8) 0.1975(3) 0.0394(5) Uani 1 1 d . . . . .
N3 N 0.4683(4) 0.52620(8) -0.3150(3) 0.0562(6) Uani 1 1 d . . . . .
C8 C 0.2946(5) 0.52593(11) -0.4211(3) 0.0615(8) Uani 1 1 d . . . . .
H8 H 0.2811 0.5130 -0.5208 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1349(5) 0.54704(11) -0.3672(3) 0.0594(7) Uani 1 1 d . . . . .
H7 H 0.0001 0.5510 -0.4208 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5583(4) 0.60348(9) 0.3276(3) 0.0439(6) Uani 1 1 d . . . . .
H9 H 0.4173 0.6055 0.3223 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7331(3) 0.65545(8) 0.6895(3) 0.0390(5) Uani 1 1 d . . . . .
C11 C 0.6411(3) 0.67663(8) 0.8162(2) 0.0353(5) Uani 1 1 d . . . . .
C12 C 0.4445(4) 0.66923(10) 0.8361(3) 0.0508(6) Uani 1 1 d . . . . .
H12 H 0.3577 0.6504 0.7662 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3739(5) 0.68949(12) 0.9596(4) 0.0666(9) Uani 1 1 d . . . . .
H13 H 0.2412 0.6837 0.9738 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4986(5) 0.71803(12) 1.0607(4) 0.0688(9) Uani 1 1 d . . . . .
H14 H 0.4509 0.7316 1.1435 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6941(5) 0.72648(12) 1.0395(4) 0.0696(9) Uani 1 1 d . . . . .
H15 H 0.7786 0.7462 1.1074 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7659(4) 0.70609(10) 0.9186(3) 0.0561(7) Uani 1 1 d . . . . .
H16 H 0.8989 0.7120 0.9052 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1006(8) 0.68470(17) 0.3712(7) 0.1144(17) Uani 1 1 d . . . . .
H17A H 0.1246 0.7127 0.4292 0.172 Uiso 1 1 calc R U . . .
H17B H -0.0434 0.6817 0.3277 0.172 Uiso 1 1 calc R U . . .
H17C H 0.1761 0.6849 0.2874 0.172 Uiso 1 1 calc R U . . .


_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
O1 C10 1.224(3) . ?
N1 C1 1.327(3) . ?
N1 C5 1.343(3) . ?
C1 C2 1.380(3) . ?
C1 N2 1.416(3) . ?
O2 C17 1.374(5) . ?
O2 H2A 0.8200 . ?
N2 C6 1.343(3) . ?
N2 N3 1.356(3) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C6 C7 1.349(4) . ?
C6 H6 0.9300 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
N4 C9 1.270(3) . ?
N4 N5 1.372(2) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
N5 C10 1.347(3) . ?
N5 H5 0.8600 . ?
C5 C9 1.467(3) . ?
N3 C8 1.324(4) . ?
C8 C7 1.388(4) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.493(3) . ?
C11 C12 1.368(3) . ?
C11 C16 1.389(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C1 N1 C5 116.6(2) . . ?
N1 C1 C2 124.5(2) . . ?
N1 C1 N2 115.1(2) . . ?
C2 C1 N2 120.4(2) . . ?
C17 O2 H2A 109.5 . . ?
C6 N2 N3 111.9(2) . . ?
C6 N2 C1 128.1(2) . . ?
N3 N2 C1 119.9(2) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
N2 C6 C7 107.5(3) . . ?
N2 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C9 N4 N5 117.34(19) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C10 N5 N4 117.84(18) . . ?
C10 N5 H5 121.1 . . ?
N4 N5 H5 121.1 . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 C9 115.4(2) . . ?
C4 C5 C9 121.4(2) . . ?
C8 N3 N2 103.5(2) . . ?
N3 C8 C7 112.5(2) . . ?
N3 C8 H8 123.8 . . ?
C7 C8 H8 123.8 . . ?
C6 C7 C8 104.6(3) . . ?
C6 C7 H7 127.7 . . ?
C8 C7 H7 127.7 . . ?
N4 C9 C5 119.0(2) . . ?
N4 C9 H9 120.5 . . ?
C5 C9 H9 120.5 . . ?
O1 C10 N5 122.1(2) . . ?
O1 C10 C11 120.9(2) . . ?
N5 C10 C11 116.99(19) . . ?
C12 C11 C16 118.8(2) . . ?
C12 C11 C10 124.5(2) . . ?
C16 C11 C10 116.7(2) . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C5 N1 C1 C2 1.5(4) . . . . ?
C5 N1 C1 N2 -177.4(2) . . . . ?
N1 C1 N2 C6 10.3(4) . . . . ?
C2 C1 N2 C6 -168.6(3) . . . . ?
N1 C1 N2 N3 -174.4(2) . . . . ?
C2 C1 N2 N3 6.7(4) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N2 C1 C2 C3 177.8(3) . . . . ?
N3 N2 C6 C7 1.2(3) . . . . ?
C1 N2 C6 C7 176.8(2) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C9 N4 N5 C10 -176.3(2) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
C1 N1 C5 C9 178.5(2) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C3 C4 C5 C9 -179.6(3) . . . . ?
C6 N2 N3 C8 -1.3(3) . . . . ?
C1 N2 N3 C8 -177.3(2) . . . . ?
N2 N3 C8 C7 0.9(4) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
N3 C8 C7 C6 -0.2(4) . . . . ?
N5 N4 C9 C5 179.0(2) . . . . ?
N1 C5 C9 N4 -173.0(2) . . . . ?
C4 C5 C9 N4 6.3(4) . . . . ?
N4 N5 C10 O1 0.5(4) . . . . ?
N4 N5 C10 C11 179.5(2) . . . . ?
O1 C10 C11 C12 -163.7(3) . . . . ?
N5 C10 C11 C12 17.3(4) . . . . ?
O1 C10 C11 C16 16.9(4) . . . . ?
N5 C10 C11 C16 -162.1(2) . . . . ?
C16 C11 C12 C13 -2.3(4) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C12 C11 C16 C15 1.4(4) . . . . ?
C10 C11 C16 C15 -179.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O2 0.86 2.06 2.877(3) 159.1 .
O2 H2A O1 0.82 2.00 2.802(3) 165.7 1_455
O2 H2A O1 0.82 2.00 2.802(3) 165.7 1_455
N5 H5 O2 0.86 2.06 2.877(3) 159.1 .
C8 H8 N3 0.93 2.66 3.388(4) 135.9 3_664
C9 H9 O2 0.93 2.63 3.380(3) 137.7 .
O2 H2A O1 0.82 2.00 2.802(3) 165.7 1_455
N5 H5 O2 0.86 2.06 2.877(3) 159.1 .
C8 H8 N3 0.93 2.66 3.388(4) 135.9 3_664
C9 H9 O2 0.93 2.63 3.380(3) 137.7 .
O2 H2A O1 0.82 2.00 2.802(3) 165.7 1_455
N5 H5 O2 0.86 2.06 2.877(3) 159.1 .
C8 H8 N3 0.93 2.66 3.388(4) 135.9 3_664
C9 H9 O2 0.93 2.63 3.380(3) 137.7 .

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_Co7
_database_code_depnum_ccdc_archive 'CCDC 1831201'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-06-07 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            'C16 H13 Co N7 O7'
_chemical_formula_weight         474.26

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.078(5)
_cell_length_b                   9.943(5)
_cell_length_c                   13.111(5)
_cell_angle_alpha                76.07(2)
_cell_angle_beta                 74.63(4)
_cell_angle_gamma                66.64(3)
_cell_volume                     921.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9626
_cell_measurement_theta_min      2.798
_cell_measurement_theta_max      27.661

_exptl_crystal_description       block
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             482
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.991
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   
;
The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71041    8.088    9.949   13.159   76.106   74.540   66.740
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9626
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.798
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4196
_reflns_number_gt                3461
_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.
 
 _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 Apex D8 QUEST'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_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)+(0.0540P)²+0.1358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4196
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Co1 Co 0.48264(4) 0.35847(3) 0.76794(2) 0.03400(12) Uani 1 1 d . . . . .
O2 O 0.7163(2) 0.23682(15) 0.84034(11) 0.0408(3) Uani 1 1 d . . . . .
O5 O 0.2585(2) 0.46785(17) 0.69098(12) 0.0481(4) Uani 1 1 d . . . . .
O4 O 0.5338(3) 0.12498(18) 0.85174(13) 0.0573(4) Uani 1 1 d . . . . .
O1 O 0.5835(2) 0.22183(17) 0.63822(11) 0.0491(4) Uani 1 1 d . . . . .
N1 N 0.4615(2) 0.57136(18) 0.79509(12) 0.0344(4) Uani 1 1 d . . . . .
N4 N 0.6437(2) 0.45551(18) 0.63005(12) 0.0362(4) Uani 1 1 d . . . . .
N2 N 0.2802(2) 0.52891(19) 0.95460(13) 0.0379(4) Uani 1 1 d . . . . .
N7 N 0.1570(3) 0.3996(2) 0.68784(14) 0.0450(4) Uani 1 1 d . . . . .
N5 N 0.7290(2) 0.37722(19) 0.54787(13) 0.0414(4) Uani 1 1 d . . . . .
H5 H 0.8026 0.4036 0.4935 0.050 Uiso 1 1 calc R U . . .
N6 N 0.6776(3) 0.12007(19) 0.87438(13) 0.0460(4) Uani 1 1 d . . . . .
N3 N 0.3121(2) 0.39673(18) 0.92564(13) 0.0389(4) Uani 1 1 d . . . . .
O6 O 0.1510(3) 0.2913(2) 0.75285(14) 0.0710(5) Uani 1 1 d . . . . .
O3 O 0.7752(3) 0.01295(18) 0.92571(14) 0.0723(6) Uani 1 1 d . . . . .
O7 O 0.0686(3) 0.4502(2) 0.61441(15) 0.0728(6) Uani 1 1 d . . . . .
C5 C 0.5505(3) 0.6519(2) 0.72109(15) 0.0369(4) Uani 1 1 d . . . . .
C11 C 0.7740(3) 0.1615(2) 0.47272(16) 0.0382(4) Uani 1 1 d . . . . .
C9 C 0.6544(3) 0.5803(2) 0.62762(16) 0.0392(4) Uani 1 1 d . . . . .
H9 H 0.7235 0.6228 0.5704 0.047 Uiso 1 1 calc R U . . .
C1 C 0.3585(3) 0.6261(2) 0.88221(15) 0.0364(4) Uani 1 1 d . . . . .
C10 C 0.6894(3) 0.2539(2) 0.55785(15) 0.0378(4) Uani 1 1 d . . . . .
C4 C 0.5373(3) 0.7887(2) 0.73536(18) 0.0491(5) Uani 1 1 d . . . . .
H4 H 0.6031 0.8418 0.6850 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1810(3) 0.5386(3) 1.05534(17) 0.0469(5) Uani 1 1 d . . . . .
H6 H 0.1428 0.6180 1.0922 0.056 Uiso 1 1 calc R U . . .
C12 C 0.9112(3) 0.1817(3) 0.38828(18) 0.0507(5) Uani 1 1 d . . . . .
H12 H 0.9530 0.2585 0.3824 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2312(3) 0.3266(3) 1.00945(17) 0.0466(5) Uani 1 1 d . . . . .
H8 H 0.2299 0.2325 1.0130 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3313(4) 0.7653(2) 0.90101(18) 0.0494(5) Uani 1 1 d . . . . .
H2 H 0.2530 0.8027 0.9620 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7149(3) 0.0463(3) 0.47988(18) 0.0498(5) Uani 1 1 d . . . . .
H16 H 0.6224 0.0319 0.5362 0.060 Uiso 1 1 calc R U . . .
C14 C 0.9262(3) -0.0261(3) 0.3206(2) 0.0558(6) Uani 1 1 d . . . . .
H14 H 0.9769 -0.0886 0.2690 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9856(4) 0.0878(3) 0.3132(2) 0.0606(7) Uani 1 1 d . . . . .
H13 H 1.0776 0.1018 0.2564 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4244(4) 0.8456(3) 0.82613(19) 0.0560(6) Uani 1 1 d . . . . .
H3 H 0.4115 0.9389 0.8364 0.067 Uiso 1 1 calc R U . . .
C7 C 0.1480(3) 0.4108(3) 1.09189(17) 0.0501(5) Uani 1 1 d . . . . .
H7A H 0.0829 0.3846 1.1586 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7917(4) -0.0473(3) 0.4044(2) 0.0582(6) Uani 1 1 d . . . . .
H15 H 0.7521 -0.1253 0.4104 0.070 Uiso 1 1 calc R U . . .


_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
Co1 O5 2.0879(19) . ?
Co1 O2 2.1242(19) . ?
Co1 N1 2.1637(19) . ?
Co1 N3 2.184(2) . ?
Co1 N4 2.1913(19) . ?
Co1 O1 2.2140(17) . ?
Co1 O4 2.241(2) . ?
O2 N6 1.268(2) . ?
O5 N7 1.268(2) . ?
O4 N6 1.253(3) . ?
O1 C10 1.233(2) . ?
N1 C1 1.315(3) . ?
N1 C5 1.346(2) . ?
N4 C9 1.270(3) . ?
N4 N5 1.351(2) . ?
N2 C6 1.355(3) . ?
N2 N3 1.363(2) . ?
N2 C1 1.400(3) . ?
N7 O6 1.211(2) . ?
N7 O7 1.240(3) . ?
N5 C10 1.355(3) . ?
N5 H5 0.8600 . ?
N6 O3 1.217(2) . ?
N3 C8 1.316(3) . ?
C5 C4 1.377(3) . ?
C5 C9 1.454(3) . ?
C11 C16 1.381(3) . ?
C11 C12 1.383(3) . ?
C11 C10 1.466(3) . ?
C9 H9 0.9300 . ?
C1 C2 1.385(3) . ?
C4 C3 1.381(4) . ?
C4 H4 0.9300 . ?
C6 C7 1.350(3) . ?
C6 H6 0.9300 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9300 . ?
C8 C7 1.387(3) . ?
C8 H8 0.9300 . ?
C2 C3 1.369(4) . ?
C2 H2 0.9300 . ?
C16 C15 1.375(3) . ?
C16 H16 0.9300 . ?
C14 C15 1.367(4) . ?
C14 C13 1.370(4) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C7 H7A 0.9300 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O2 176.49(5) . . ?
O5 Co1 N1 88.57(7) . . ?
O2 Co1 N1 94.54(7) . . ?
O5 Co1 N3 92.77(8) . . ?
O2 Co1 N3 89.74(7) . . ?
N1 Co1 N3 72.04(7) . . ?
O5 Co1 N4 87.52(7) . . ?
O2 Co1 N4 91.97(7) . . ?
N1 Co1 N4 70.66(7) . . ?
N3 Co1 N4 142.68(7) . . ?
O5 Co1 O1 82.87(7) . . ?
O2 Co1 O1 93.68(7) . . ?
N1 Co1 O1 140.08(6) . . ?
N3 Co1 O1 146.98(6) . . ?
N4 Co1 O1 70.08(7) . . ?
O5 Co1 O4 119.78(7) . . ?
O2 Co1 O4 58.33(7) . . ?
N1 Co1 O4 140.49(6) . . ?
N3 Co1 O4 79.16(7) . . ?
N4 Co1 O4 131.96(7) . . ?
O1 Co1 O4 74.91(7) . . ?
N6 O2 Co1 95.74(13) . . ?
N7 O5 Co1 119.78(14) . . ?
N6 O4 Co1 90.69(12) . . ?
C10 O1 Co1 118.41(14) . . ?
C1 N1 C5 118.88(17) . . ?
C1 N1 Co1 120.96(13) . . ?
C5 N1 Co1 120.13(14) . . ?
C9 N4 N5 121.88(17) . . ?
C9 N4 Co1 121.18(14) . . ?
N5 N4 Co1 116.93(13) . . ?
C6 N2 N3 111.05(17) . . ?
C6 N2 C1 130.91(18) . . ?
N3 N2 C1 117.94(16) . . ?
O6 N7 O7 123.5(2) . . ?
O6 N7 O5 120.78(19) . . ?
O7 N7 O5 115.68(19) . . ?
N4 N5 C10 114.75(16) . . ?
N4 N5 H5 122.6 . . ?
C10 N5 H5 122.6 . . ?
O3 N6 O4 123.8(2) . . ?
O3 N6 O2 121.0(2) . . ?
O4 N6 O2 115.23(18) . . ?
C8 N3 N2 104.74(17) . . ?
C8 N3 Co1 139.43(15) . . ?
N2 N3 Co1 115.74(12) . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C9 113.08(17) . . ?
C4 C5 C9 125.47(19) . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 C10 117.34(19) . . ?
C12 C11 C10 123.6(2) . . ?
N4 C9 C5 114.94(18) . . ?
N4 C9 H9 122.5 . . ?
C5 C9 H9 122.5 . . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 N2 113.17(17) . . ?
C2 C1 N2 123.32(19) . . ?
O1 C10 N5 119.34(18) . . ?
O1 C10 C11 121.57(19) . . ?
N5 C10 C11 119.09(18) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C7 C6 N2 106.8(2) . . ?
C7 C6 H6 126.6 . . ?
N2 C6 H6 126.6 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N3 C8 C7 111.5(2) . . ?
N3 C8 H8 124.2 . . ?
C7 C8 H8 124.2 . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 C7 C8 105.9(2) . . ?
C6 C7 H7A 127.1 . . ?
C8 C7 H7A 127.1 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?

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
Co1 O5 N7 O6 22.2(3) . . . . ?
Co1 O5 N7 O7 -157.09(16) . . . . ?
C9 N4 N5 C10 -173.62(18) . . . . ?
Co1 N4 N5 C10 5.7(2) . . . . ?
Co1 O4 N6 O3 178.75(18) . . . . ?
Co1 O4 N6 O2 -0.84(16) . . . . ?
Co1 O2 N6 O3 -178.71(16) . . . . ?
Co1 O2 N6 O4 0.89(17) . . . . ?
C6 N2 N3 C8 0.2(2) . . . . ?
C1 N2 N3 C8 176.97(18) . . . . ?
C6 N2 N3 Co1 -177.04(13) . . . . ?
C1 N2 N3 Co1 -0.2(2) . . . . ?
C1 N1 C5 C4 0.7(3) . . . . ?
Co1 N1 C5 C4 178.95(15) . . . . ?
C1 N1 C5 C9 -178.18(17) . . . . ?
Co1 N1 C5 C9 0.1(2) . . . . ?
N5 N4 C9 C5 178.33(17) . . . . ?
Co1 N4 C9 C5 -1.0(2) . . . . ?
N1 C5 C9 N4 0.6(3) . . . . ?
C4 C5 C9 N4 -178.3(2) . . . . ?
C5 N1 C1 C2 2.1(3) . . . . ?
Co1 N1 C1 C2 -176.10(16) . . . . ?
C5 N1 C1 N2 -177.41(16) . . . . ?
Co1 N1 C1 N2 4.4(2) . . . . ?
C6 N2 C1 N1 173.5(2) . . . . ?
N3 N2 C1 N1 -2.6(3) . . . . ?
C6 N2 C1 C2 -6.1(3) . . . . ?
N3 N2 C1 C2 177.89(19) . . . . ?
Co1 O1 C10 N5 -5.1(3) . . . . ?
Co1 O1 C10 C11 174.80(14) . . . . ?
N4 N5 C10 O1 -0.4(3) . . . . ?
N4 N5 C10 C11 179.67(16) . . . . ?
C16 C11 C10 O1 7.2(3) . . . . ?
C12 C11 C10 O1 -171.3(2) . . . . ?
C16 C11 C10 N5 -172.94(19) . . . . ?
C12 C11 C10 N5 8.6(3) . . . . ?
N1 C5 C4 C3 -2.5(3) . . . . ?
C9 C5 C4 C3 176.3(2) . . . . ?
N3 N2 C6 C7 -0.1(2) . . . . ?
C1 N2 C6 C7 -176.4(2) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
C10 C11 C12 C13 178.6(2) . . . . ?
N2 N3 C8 C7 -0.1(2) . . . . ?
Co1 N3 C8 C7 176.01(16) . . . . ?
N1 C1 C2 C3 -3.0(3) . . . . ?
N2 C1 C2 C3 176.4(2) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C10 C11 C16 C15 -178.2(2) . . . . ?
C15 C14 C13 C12 -0.4(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C5 C4 C3 C2 1.4(4) . . . . ?
N2 C6 C7 C8 0.1(3) . . . . ?
N3 C8 C7 C6 0.0(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C11 C16 C15 C14 -0.8(4) . . . . ?

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
N5 H5 O5 0.86 2.52 3.134(3) 128.7 2_666
N5 H5 O7 0.86 2.15 2.961(3) 156.9 2_666

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_Fe8
_database_code_depnum_ccdc_archive 'CCDC 1831202'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-07 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            'C34 H29 B2 F8 Fe N11 O2'
_chemical_formula_weight         853.15

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+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                   11.092(2)
_cell_length_b                   19.313(4)
_cell_length_c                   35.246(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7550(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    63607
_cell_measurement_theta_min      2.731
_cell_measurement_theta_max      27.513

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             3472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   
;
The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71041    8.088    9.949   13.159   76.106   74.540   66.740
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59769
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8089
_reflns_number_gt                5193
_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.
 
 _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 Apex D8 QUEST'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_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)+(0.0613P)²+11.5391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8089
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.52185(4) 0.39317(2) 0.64223(2) 0.03373(15) Uani 1 1 d . . . . .
B1 B 0.7478(5) 0.2845(3) 0.48511(14) 0.0654(14) Uani 1 1 d . . . . .
B2 B 0.9386(5) 0.6259(3) 0.72711(15) 0.0694(15) Uani 1 1 d . . . . .
C1 C 0.3193(3) 0.48452(19) 0.60046(11) 0.0447(9) Uani 1 1 d . . . . .
C2 C 0.2598(4) 0.5204(2) 0.57184(13) 0.0667(12) Uani 1 1 d . . . . .
H2 H 0.2055 0.5557 0.5774 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2841(5) 0.5020(3) 0.53537(13) 0.0791(15) Uani 1 1 d . . . . .
H3 H 0.2478 0.5257 0.5155 0.095 Uiso 1 1 calc R U . . .
C4 C 0.3631(4) 0.4476(2) 0.52768(12) 0.0666(12) Uani 1 1 d . . . . .
H4 H 0.3770 0.4331 0.5029 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4200(3) 0.4161(2) 0.55779(10) 0.0472(9) Uani 1 1 d . . . . .
C6 C 0.2230(4) 0.5435(2) 0.65657(13) 0.0586(11) Uani 1 1 d . . . . .
H6 H 0.1587 0.5662 0.6451 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2530(4) 0.5463(2) 0.69335(13) 0.0629(11) Uani 1 1 d . . . . .
H7 H 0.2144 0.5711 0.7124 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3540(4) 0.5044(2) 0.69683(11) 0.0533(10) Uani 1 1 d . . . . .
H8 H 0.3945 0.4971 0.7196 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5083(3) 0.36097(19) 0.55382(10) 0.0443(9) Uani 1 1 d . . . . .
H9 H 0.5268 0.3410 0.5305 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7012(3) 0.28075(18) 0.61875(10) 0.0404(8) Uani 1 1 d . . . . .
C11 C 0.7964(3) 0.22680(17) 0.61985(10) 0.0422(8) Uani 1 1 d . . . . .
C12 C 0.8565(4) 0.2032(2) 0.58813(13) 0.0579(10) Uani 1 1 d . . . . .
H12 H 0.8388 0.2214 0.5644 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9438(4) 0.1520(2) 0.59190(17) 0.0751(14) Uani 1 1 d . . . . .
H13 H 0.9847 0.1358 0.5707 0.090 Uiso 1 1 calc R U . . .
C14 C 0.9689(4) 0.1258(2) 0.62668(19) 0.0768(15) Uani 1 1 d . . . . .
H14 H 1.0275 0.0916 0.6290 0.092 Uiso 1 1 calc R U . . .
C15 C 0.9100(4) 0.1485(2) 0.65859(15) 0.0705(13) Uani 1 1 d . . . . .
H15 H 0.9282 0.1297 0.6822 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8238(4) 0.1992(2) 0.65535(12) 0.0545(10) Uani 1 1 d . . . . .
H16 H 0.7838 0.2152 0.6768 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4194(3) 0.31775(18) 0.71475(10) 0.0446(9) Uani 1 1 d . . . . .
C18 C 0.3968(4) 0.3004(2) 0.75231(12) 0.0668(12) Uani 1 1 d . . . . .
H18 H 0.3371 0.2687 0.7588 0.080 Uiso 1 1 calc R U . . .
C19 C 0.4661(5) 0.3320(3) 0.77950(12) 0.0824(16) Uani 1 1 d . . . . .
H19 H 0.4530 0.3221 0.8050 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5560(4) 0.3789(2) 0.76925(11) 0.0663(13) Uani 1 1 d . . . . .
H20 H 0.6034 0.4003 0.7876 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5725(4) 0.39246(19) 0.73114(10) 0.0446(9) Uani 1 1 d . . . . .
C22 C 0.2612(4) 0.2434(2) 0.68398(14) 0.0637(12) Uani 1 1 d . . . . .
H22 H 0.2271 0.2216 0.7049 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2297(4) 0.2343(2) 0.64750(15) 0.0699(13) Uani 1 1 d . . . . .
H23 H 0.1701 0.2051 0.6381 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3042(4) 0.2776(2) 0.62669(13) 0.0572(11) Uani 1 1 d . . . . .
H24 H 0.3015 0.2820 0.6004 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6611(3) 0.44080(19) 0.71597(10) 0.0454(9) Uani 1 1 d . . . . .
H25 H 0.7160 0.4636 0.7315 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7298(3) 0.49686(18) 0.62473(10) 0.0384(8) Uani 1 1 d . . . . .
C27 C 0.8174(3) 0.54053(19) 0.60365(10) 0.0435(8) Uani 1 1 d . . . . .
C28 C 0.8939(3) 0.58651(19) 0.62094(12) 0.0492(9) Uani 1 1 d . . . . .
H28 H 0.8952 0.5901 0.6472 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9700(4) 0.6280(2) 0.59886(15) 0.0640(12) Uani 1 1 d . . . . .
H29 H 1.0208 0.6598 0.6106 0.077 Uiso 1 1 calc R U . . .
C30 C 0.9700(4) 0.6221(3) 0.56070(16) 0.0823(16) Uani 1 1 d . . . . .
H30 H 1.0203 0.6499 0.5461 0.099 Uiso 1 1 calc R U . . .
C31 C 0.8959(6) 0.5751(4) 0.54367(15) 0.111(2) Uani 1 1 d . . . . .
H31 H 0.8970 0.5706 0.5174 0.133 Uiso 1 1 calc R U . . .
C32 C 0.8196(5) 0.5344(3) 0.56491(12) 0.0849(16) Uani 1 1 d . . . . .
H32 H 0.7694 0.5026 0.5529 0.102 Uiso 1 1 calc R U . . .
C33 C 0.0248(6) 0.3838(3) 0.6028(2) 0.0975(19) Uani 1 1 d . . . . .
C34 C 0.0376(7) 0.3587(4) 0.5647(2) 0.144(3) Uani 1 1 d . . . . .
H34A H 0.1001 0.3842 0.5520 0.215 Uiso 1 1 calc R U . . .
H34B H -0.0371 0.3647 0.5513 0.215 Uiso 1 1 calc R U . . .
H34C H 0.0582 0.3104 0.5652 0.215 Uiso 1 1 calc R U . . .
F1 F 0.7044(6) 0.3094(3) 0.45454(13) 0.202(3) Uani 1 1 d . . . . .
F2 F 0.6717(3) 0.24755(18) 0.50697(9) 0.1131(12) Uani 1 1 d . . . . .
F3 F 0.7902(4) 0.3382(2) 0.50651(10) 0.1362(14) Uani 1 1 d . . . . .
F4 F 0.8383(5) 0.2450(3) 0.47456(18) 0.208(3) Uani 1 1 d . . . . .
F5 F 0.8774(3) 0.56617(17) 0.71699(7) 0.1032(11) Uani 1 1 d . . . . .
F6 F 0.8613(4) 0.6698(2) 0.74255(15) 0.171(2) Uani 1 1 d . . . . .
F7 F 1.0248(4) 0.6068(2) 0.75265(11) 0.1423(16) Uani 1 1 d . . . . .
F8 F 0.9948(3) 0.65342(17) 0.69666(9) 0.1043(11) Uani 1 1 d . . . . .
N1 N 0.3981(3) 0.43475(14) 0.59404(8) 0.0398(7) Uani 1 1 d . . . . .
N2 N 0.3045(3) 0.50102(15) 0.63907(9) 0.0441(7) Uani 1 1 d . . . . .
N3 N 0.3864(3) 0.47579(15) 0.66408(8) 0.0417(7) Uani 1 1 d . . . . .
N4 N 0.5585(3) 0.34200(14) 0.58451(8) 0.0409(7) Uani 1 1 d . . . . .
N5 N 0.6466(3) 0.29255(15) 0.58451(8) 0.0455(7) Uani 1 1 d . . . . .
H5 H 0.6665 0.2703 0.5643 0.055 Uiso 1 1 calc R U . . .
N6 N 0.5037(3) 0.36196(14) 0.70431(8) 0.0381(7) Uani 1 1 d . . . . .
N7 N 0.3522(3) 0.29043(15) 0.68455(8) 0.0442(7) Uani 1 1 d . . . . .
N8 N 0.3793(3) 0.31166(15) 0.64860(8) 0.0433(7) Uani 1 1 d . . . . .
N9 N 0.6589(2) 0.44992(14) 0.68030(7) 0.0368(6) Uani 1 1 d . . . . .
N10 N 0.7403(3) 0.49238(15) 0.66291(8) 0.0413(7) Uani 1 1 d . . . . .
H10 H 0.7944 0.5147 0.6753 0.050 Uiso 1 1 calc R U . . .
N11 N 0.0272(9) 0.4001(4) 0.6315(2) 0.179(4) Uani 1 1 d . . . . .
O1 O 0.6690(2) 0.31296(13) 0.64667(7) 0.0469(6) Uani 1 1 d . . . . .
O2 O 0.6490(2) 0.46500(13) 0.60838(6) 0.0470(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.243(3) . ?
Fe1 O1 2.255(3) . ?
Fe1 N6 2.278(3) . ?
Fe1 N4 2.298(3) . ?
Fe1 N9 2.305(3) . ?
Fe1 O2 2.310(3) . ?
Fe1 N3 2.323(3) . ?
Fe1 N1 2.327(3) . ?
B1 F1 1.274(6) . ?
B1 F4 1.315(7) . ?
B1 F2 1.347(6) . ?
B1 F3 1.366(7) . ?
B2 F6 1.323(7) . ?
B2 F8 1.350(6) . ?
B2 F7 1.364(7) . ?
B2 F5 1.386(6) . ?
C1 N1 1.318(4) . ?
C1 C2 1.391(5) . ?
C1 N2 1.407(5) . ?
C2 C3 1.361(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.349(4) . ?
C5 C9 1.454(5) . ?
C6 C7 1.339(6) . ?
C6 N2 1.367(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(6) . ?
C7 H7 0.9300 . ?
C8 N3 1.329(5) . ?
C8 H8 0.9300 . ?
C9 N4 1.270(4) . ?
C9 H9 0.9300 . ?
C10 O1 1.218(4) . ?
C10 N5 1.369(4) . ?
C10 C11 1.484(5) . ?
C11 C12 1.379(5) . ?
C11 C16 1.393(5) . ?
C12 C13 1.389(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.355(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N6 1.318(4) . ?
C17 C18 1.388(5) . ?
C17 N7 1.403(5) . ?
C18 C19 1.372(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 N6 1.350(5) . ?
C21 C25 1.457(5) . ?
C22 C23 1.344(6) . ?
C22 N7 1.358(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9300 . ?
C24 N8 1.312(5) . ?
C24 H24 0.9300 . ?
C25 N9 1.270(4) . ?
C25 H25 0.9300 . ?
C26 O2 1.230(4) . ?
C26 N10 1.353(4) . ?
C26 C27 1.486(5) . ?
C27 C32 1.371(6) . ?
C27 C28 1.371(5) . ?
C28 C29 1.400(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N11 1.057(8) . ?
C33 C34 1.437(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N2 N3 1.357(4) . ?
N4 N5 1.366(4) . ?
N5 H5 0.8600 . ?
N7 N8 1.365(4) . ?
N9 N10 1.365(4) . ?
N10 H10 0.8600 . ?

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
N8 Fe1 O1 91.21(10) . . ?
N8 Fe1 N6 69.87(11) . . ?
O1 Fe1 N6 79.37(10) . . ?
N8 Fe1 N4 84.92(11) . . ?
O1 Fe1 N4 68.78(10) . . ?
N6 Fe1 N4 138.76(10) . . ?
N8 Fe1 N9 137.78(10) . . ?
O1 Fe1 N9 78.99(10) . . ?
N6 Fe1 N9 67.98(10) . . ?
N4 Fe1 N9 127.10(10) . . ?
N8 Fe1 O2 154.64(10) . . ?
O1 Fe1 O2 90.38(10) . . ?
N6 Fe1 O2 135.14(10) . . ?
N4 Fe1 O2 72.12(10) . . ?
N9 Fe1 O2 67.21(9) . . ?
N8 Fe1 N3 89.60(11) . . ?
O1 Fe1 N3 156.45(9) . . ?
N6 Fe1 N3 78.83(10) . . ?
N4 Fe1 N3 134.69(10) . . ?
N9 Fe1 N3 84.66(10) . . ?
O2 Fe1 N3 98.83(10) . . ?
N8 Fe1 N1 84.22(11) . . ?
O1 Fe1 N1 135.60(9) . . ?
N6 Fe1 N1 137.74(10) . . ?
N4 Fe1 N1 66.83(10) . . ?
N9 Fe1 N1 130.54(10) . . ?
O2 Fe1 N1 77.05(10) . . ?
N3 Fe1 N1 67.88(10) . . ?
F1 B1 F4 105.6(5) . . ?
F1 B1 F2 116.5(6) . . ?
F4 B1 F2 109.4(5) . . ?
F1 B1 F3 108.1(5) . . ?
F4 B1 F3 109.5(5) . . ?
F2 B1 F3 107.6(4) . . ?
F6 B2 F8 112.0(6) . . ?
F6 B2 F7 110.9(5) . . ?
F8 B2 F7 107.9(5) . . ?
F6 B2 F5 108.8(5) . . ?
F8 B2 F5 110.5(4) . . ?
F7 B2 F5 106.8(5) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 N2 114.1(3) . . ?
C2 C1 N2 122.2(3) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C9 114.1(3) . . ?
C4 C5 C9 124.0(4) . . ?
C7 C6 N2 107.3(4) . . ?
C7 C6 H6 126.4 . . ?
N2 C6 H6 126.4 . . ?
C6 C7 C8 105.2(4) . . ?
C6 C7 H7 127.4 . . ?
C8 C7 H7 127.4 . . ?
N3 C8 C7 112.6(4) . . ?
N3 C8 H8 123.7 . . ?
C7 C8 H8 123.7 . . ?
N4 C9 C5 115.1(3) . . ?
N4 C9 H9 122.4 . . ?
C5 C9 H9 122.4 . . ?
O1 C10 N5 119.9(3) . . ?
O1 C10 C11 123.1(3) . . ?
N5 C10 C11 117.0(3) . . ?
C12 C11 C16 119.8(4) . . ?
C12 C11 C10 123.7(3) . . ?
C16 C11 C10 116.5(3) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
N6 C17 C18 123.4(4) . . ?
N6 C17 N7 114.1(3) . . ?
C18 C17 N7 122.4(3) . . ?
C19 C18 C17 117.2(4) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N6 C21 C20 121.6(4) . . ?
N6 C21 C25 113.8(3) . . ?
C20 C21 C25 124.6(4) . . ?
C23 C22 N7 107.1(4) . . ?
C23 C22 H22 126.4 . . ?
N7 C22 H22 126.4 . . ?
C22 C23 C24 105.8(4) . . ?
C22 C23 H23 127.1 . . ?
C24 C23 H23 127.1 . . ?
N8 C24 C23 111.7(4) . . ?
N8 C24 H24 124.2 . . ?
C23 C24 H24 124.2 . . ?
N9 C25 C21 116.1(3) . . ?
N9 C25 H25 122.0 . . ?
C21 C25 H25 122.0 . . ?
O2 C26 N10 119.8(3) . . ?
O2 C26 C27 121.7(3) . . ?
N10 C26 C27 118.5(3) . . ?
C32 C27 C28 119.2(4) . . ?
C32 C27 C26 117.4(4) . . ?
C28 C27 C26 123.4(3) . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.2(5) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N11 C33 C34 172.5(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Fe1 121.1(2) . . ?
C5 N1 Fe1 119.5(2) . . ?
N3 N2 C6 111.4(3) . . ?
N3 N2 C1 118.0(3) . . ?
C6 N2 C1 130.5(3) . . ?
C8 N3 N2 103.5(3) . . ?
C8 N3 Fe1 138.5(3) . . ?
N2 N3 Fe1 117.7(2) . . ?
C9 N4 N5 121.0(3) . . ?
C9 N4 Fe1 123.5(2) . . ?
N5 N4 Fe1 115.3(2) . . ?
N4 N5 C10 115.6(3) . . ?
N4 N5 H5 122.2 . . ?
C10 N5 H5 122.2 . . ?
C17 N6 C21 119.2(3) . . ?
C17 N6 Fe1 120.1(2) . . ?
C21 N6 Fe1 120.5(2) . . ?
C22 N7 N8 110.5(3) . . ?
C22 N7 C17 131.2(3) . . ?
N8 N7 C17 118.3(3) . . ?
C24 N8 N7 104.8(3) . . ?
C24 N8 Fe1 137.7(3) . . ?
N7 N8 Fe1 117.3(2) . . ?
C25 N9 N10 121.0(3) . . ?
C25 N9 Fe1 121.5(2) . . ?
N10 N9 Fe1 117.40(19) . . ?
C26 N10 N9 115.4(3) . . ?
C26 N10 H10 122.3 . . ?
N9 N10 H10 122.3 . . ?
C10 O1 Fe1 120.5(2) . . ?
C26 O2 Fe1 120.2(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
N1 C1 C2 C3 0.8(7) . . . . ?
N2 C1 C2 C3 177.6(4) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C2 C3 C4 C5 -3.4(8) . . . . ?
C3 C4 C5 N1 2.3(7) . . . . ?
C3 C4 C5 C9 -177.2(4) . . . . ?
N2 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 N3 -0.5(5) . . . . ?
N1 C5 C9 N4 -5.0(5) . . . . ?
C4 C5 C9 N4 174.5(4) . . . . ?
O1 C10 C11 C12 -162.0(4) . . . . ?
N5 C10 C11 C12 19.6(5) . . . . ?
O1 C10 C11 C16 18.5(5) . . . . ?
N5 C10 C11 C16 -159.9(3) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
C10 C11 C12 C13 -179.4(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 0.1(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C12 C11 C16 C15 -0.3(6) . . . . ?
C10 C11 C16 C15 179.2(4) . . . . ?
N6 C17 C18 C19 0.6(7) . . . . ?
N7 C17 C18 C19 -178.1(4) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C19 C20 C21 N6 0.4(7) . . . . ?
C19 C20 C21 C25 179.0(4) . . . . ?
N7 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 N8 0.5(5) . . . . ?
N6 C21 C25 N9 2.7(5) . . . . ?
C20 C21 C25 N9 -176.0(4) . . . . ?
O2 C26 C27 C32 -11.7(6) . . . . ?
N10 C26 C27 C32 168.2(4) . . . . ?
O2 C26 C27 C28 167.5(4) . . . . ?
N10 C26 C27 C28 -12.6(5) . . . . ?
C32 C27 C28 C29 2.1(6) . . . . ?
C26 C27 C28 C29 -177.1(3) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 1.1(10) . . . . ?
C28 C27 C32 C31 -1.5(8) . . . . ?
C26 C27 C32 C31 177.8(5) . . . . ?
C30 C31 C32 C27 -0.1(10) . . . . ?
C2 C1 N1 C5 -1.9(6) . . . . ?
N2 C1 N1 C5 -178.9(3) . . . . ?
C2 C1 N1 Fe1 167.3(3) . . . . ?
N2 C1 N1 Fe1 -9.7(4) . . . . ?
C4 C5 N1 C1 0.3(6) . . . . ?
C9 C5 N1 C1 179.8(3) . . . . ?
C4 C5 N1 Fe1 -169.1(3) . . . . ?
C9 C5 N1 Fe1 10.5(4) . . . . ?
C7 C6 N2 N3 0.5(5) . . . . ?
C7 C6 N2 C1 -174.8(4) . . . . ?
N1 C1 N2 N3 13.0(5) . . . . ?
C2 C1 N2 N3 -164.0(4) . . . . ?
N1 C1 N2 C6 -171.9(4) . . . . ?
C2 C1 N2 C6 11.1(6) . . . . ?
C7 C8 N3 N2 0.8(4) . . . . ?
C7 C8 N3 Fe1 -171.8(3) . . . . ?
C6 N2 N3 C8 -0.8(4) . . . . ?
C1 N2 N3 C8 175.2(3) . . . . ?
C6 N2 N3 Fe1 173.6(2) . . . . ?
C1 N2 N3 Fe1 -10.4(4) . . . . ?
C5 C9 N4 N5 -177.4(3) . . . . ?
C5 C9 N4 Fe1 -2.9(5) . . . . ?
C9 N4 N5 C10 174.5(3) . . . . ?
Fe1 N4 N5 C10 -0.4(4) . . . . ?
O1 C10 N5 N4 0.9(5) . . . . ?
C11 C10 N5 N4 179.4(3) . . . . ?
C18 C17 N6 C21 0.0(6) . . . . ?
N7 C17 N6 C21 178.8(3) . . . . ?
C18 C17 N6 Fe1 -174.8(3) . . . . ?
N7 C17 N6 Fe1 3.9(4) . . . . ?
C20 C21 N6 C17 -0.5(6) . . . . ?
C25 C21 N6 C17 -179.3(3) . . . . ?
C20 C21 N6 Fe1 174.3(3) . . . . ?
C25 C21 N6 Fe1 -4.4(4) . . . . ?
C23 C22 N7 N8 0.0(5) . . . . ?
C23 C22 N7 C17 -178.8(4) . . . . ?
N6 C17 N7 C22 178.6(4) . . . . ?
C18 C17 N7 C22 -2.7(6) . . . . ?
N6 C17 N7 N8 -0.2(5) . . . . ?
C18 C17 N7 N8 178.6(4) . . . . ?
C23 C24 N8 N7 -0.5(5) . . . . ?
C23 C24 N8 Fe1 -176.6(3) . . . . ?
C22 N7 N8 C24 0.3(4) . . . . ?
C17 N7 N8 C24 179.3(3) . . . . ?
C22 N7 N8 Fe1 177.4(3) . . . . ?
C17 N7 N8 Fe1 -3.6(4) . . . . ?
C21 C25 N9 N10 -177.9(3) . . . . ?
C21 C25 N9 Fe1 0.2(5) . . . . ?
O2 C26 N10 N9 1.6(5) . . . . ?
C27 C26 N10 N9 -178.3(3) . . . . ?
C25 N9 N10 C26 178.9(3) . . . . ?
Fe1 N9 N10 C26 0.7(4) . . . . ?
N5 C10 O1 Fe1 -0.9(4) . . . . ?
C11 C10 O1 Fe1 -179.3(2) . . . . ?
N10 C26 O2 Fe1 -3.3(4) . . . . ?
C27 C26 O2 Fe1 176.6(2) . . . . ?

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
N5 H5 F2 0.86 2.07 2.881(4) 157.1 .
N10 H10 F5 0.86 2.00 2.825(4) 161.1 .

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.068

