# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Comp1_100K
_database_code_depnum_ccdc_archive 'CCDC 1956636'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Fe N8 O4, 2(C4 H8 O2), C3 H7 N O '
_chemical_formula_sum            'C45 H47 Fe N9 O9'
_chemical_formula_weight         913.76

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'
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'

_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                   11.088(3)
_cell_length_b                   12.398(3)
_cell_length_c                   16.239(4)
_cell_angle_alpha                101.544(4)
_cell_angle_beta                 100.791(4)
_cell_angle_gamma                100.566(4)
_cell_volume                     2091.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1089
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      22.01

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.431
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            10032
_diffrn_reflns_av_unetI/netI     0.1429
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.316
_diffrn_reflns_theta_max         24.808
_diffrn_reflns_theta_full        24.808
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7103
_reflns_number_gt                4185
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1000P)²] 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         7103
_refine_ls_number_parameters     579
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2193
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.045
_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 0.76962(7) 0.74987(7) 0.51298(6) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.8382(4) 0.8770(4) 0.6166(3) 0.0205(11) Uani 1 1 d . . . . .
N7 N 0.9437(4) 0.7224(4) 0.5201(3) 0.0221(12) Uani 1 1 d . . . . .
H7A H 0.999497 0.788538 0.525617 0.027 Uiso 1 1 calc R U . . .
H7B H 0.967097 0.695480 0.567389 0.027 Uiso 1 1 calc R U . . .
N1 N 0.5913(4) 0.7663(4) 0.4998(3) 0.0206(12) Uani 1 1 d . . . . .
O1 O 0.9688(3) 0.5986(3) 0.6517(3) 0.0288(11) Uani 1 1 d . . . . .
O2 O 0.5382(4) 0.3811(4) 0.7188(3) 0.0387(12) Uani 1 1 d . . . . .
N5 N 0.8079(4) 0.8728(4) 0.4521(3) 0.0191(11) Uani 1 1 d . . . . .
N2 N 0.7124(4) 0.6406(4) 0.5821(3) 0.0205(12) Uani 1 1 d . . . . .
C6 C 0.5860(5) 0.6263(5) 0.5773(4) 0.0169(13) Uani 1 1 d . . . . .
C5 C 0.5171(5) 0.6950(5) 0.5329(4) 0.0184(13) Uani 1 1 d . . . . .
C7 C 0.7457(5) 0.5697(5) 0.6335(4) 0.0187(13) Uani 1 1 d . . . . .
C3 C 0.3353(5) 0.7657(5) 0.4896(4) 0.0241(15) Uani 1 1 d . . . . .
H3 H 0.248837 0.765916 0.486109 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8735(5) 0.4745(5) 0.7271(4) 0.0227(14) Uani 1 1 d . . . . .
C9 C 0.6352(5) 0.4334(5) 0.7066(4) 0.0278(15) Uani 1 1 d . . . . .
C8 C 0.6374(5) 0.5159(5) 0.6544(4) 0.0224(14) Uani 1 1 d . . . . .
C2 C 0.4093(5) 0.8384(5) 0.4549(4) 0.0279(16) Uani 1 1 d . . . . .
H2 H 0.373964 0.889775 0.427102 0.033 Uiso 1 1 calc R U . . .
C1 C 0.5352(5) 0.8365(5) 0.4606(4) 0.0260(15) Uani 1 1 d . . . . .
H1 H 0.584144 0.886728 0.435773 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3908(5) 0.6929(5) 0.5294(4) 0.0244(15) Uani 1 1 d . . . . .
H4 H 0.343053 0.641791 0.554211 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8703(5) 0.5522(5) 0.6673(4) 0.0253(15) Uani 1 1 d . . . . .
C10 C 0.7626(5) 0.4177(5) 0.7458(4) 0.0283(16) Uani 1 1 d . . . . .
C14 C 0.9901(6) 0.4583(5) 0.7664(4) 0.0304(16) Uani 1 1 d . . . . .
H14 H 1.064922 0.494400 0.753271 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9975(6) 0.3906(6) 0.8238(5) 0.0369(18) Uani 1 1 d . . . . .
H13 H 1.077319 0.381019 0.850637 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8887(6) 0.3361(6) 0.8426(5) 0.0370(18) Uani 1 1 d . . . . .
H12 H 0.893859 0.289225 0.882161 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7729(6) 0.3504(5) 0.8036(5) 0.0342(17) Uani 1 1 d . . . . .
H11 H 0.698827 0.313031 0.816830 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7856(5) 0.9021(5) 0.3732(4) 0.0211(14) Uani 1 1 d . . . . .
C24 C 0.8115(5) 1.0198(5) 0.3902(4) 0.0211(14) Uani 1 1 d . . . . .
C22 C 0.8460(4) 0.9764(5) 0.5098(4) 0.0179(14) Uani 1 1 d . . . . .
C25 C 0.7893(5) 1.0815(5) 0.3221(4) 0.0273(16) Uani 1 1 d . . . . .
C17 C 0.8609(5) 0.8711(5) 0.6990(4) 0.0246(15) Uani 1 1 d . . . . .
H17 H 0.841532 0.799003 0.711360 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7009(5) 1.0605(6) 0.1675(4) 0.0344(17) Uani 1 1 d . . . . .
H27 H 0.715736 1.140610 0.178676 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7497(5) 0.8294(5) 0.2869(4) 0.0249(15) Uani 1 1 d . . . . .
C19 C 0.9419(5) 1.0721(5) 0.7501(4) 0.0274(15) Uani 1 1 d . . . . .
H19 H 0.976767 1.138034 0.795723 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9201(5) 1.0788(5) 0.6658(4) 0.0244(15) Uani 1 1 d . . . . .
H20 H 0.939026 1.150032 0.651963 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7145(5) 0.8902(5) 0.2167(4) 0.0289(16) Uani 1 1 d . . . . .
C26 C 0.7351(5) 1.0085(5) 0.2333(4) 0.0267(15) Uani 1 1 d . . . . .
C21 C 0.8706(5) 0.9814(5) 0.6010(4) 0.0206(14) Uani 1 1 d . . . . .
C30 C 0.6581(5) 0.8252(6) 0.1334(4) 0.0336(17) Uani 1 1 d . . . . .
H30 H 0.644041 0.745163 0.121432 0.040 Uiso 1 1 calc R U . . .
C18 C 0.9115(5) 0.9653(5) 0.7675(4) 0.0293(15) Uani 1 1 d . . . . .
H18 H 0.925304 0.957695 0.825335 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6226(6) 0.8772(7) 0.0679(5) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.583025 0.832431 0.011218 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6442(6) 0.9934(7) 0.0842(5) 0.0437(19) Uani 1 1 d . . . . .
H28 H 0.620284 1.028138 0.038539 0.052 Uiso 1 1 calc R U . . .
N3 N 0.5351(4) 0.5520(4) 0.6186(3) 0.0223(12) Uani 1 1 d . . . . .
N6 N 0.8507(4) 1.0675(4) 0.4750(3) 0.0231(12) Uani 1 1 d . . . . .
O3 O 0.7480(4) 0.7284(4) 0.2681(3) 0.0302(11) Uani 1 1 d . . . . .
O4 O 0.8094(4) 1.1850(4) 0.3376(3) 0.0386(13) Uani 1 1 d . . . . .
N8 N 0.7212(4) 0.6186(4) 0.4082(3) 0.0227(12) Uani 1 1 d . . . . .
H8A H 0.645141 0.574001 0.406019 0.027 Uiso 1 1 calc R U . . .
H8B H 0.715493 0.644112 0.359139 0.027 Uiso 1 1 calc R U . . .
C33 C 0.9458(5) 0.6395(5) 0.4412(4) 0.0234(14) Uani 1 1 d . . . . .
H33A H 1.016335 0.601844 0.452916 0.028 Uiso 1 1 calc R U . . .
H33B H 0.956507 0.677741 0.394207 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8205(5) 0.5537(5) 0.4158(4) 0.0260(15) Uani 1 1 d . . . . .
H34A H 0.812817 0.500024 0.359974 0.031 Uiso 1 1 calc R U . . .
H34B H 0.813178 0.510358 0.460337 0.031 Uiso 1 1 calc R U . . .
O5 O 0.5937(5) 0.3047(4) 0.1177(4) 0.0554(15) Uani 1 1 d . . . . .
O6 O 0.6578(5) 0.5150(4) 0.0738(4) 0.0544(15) Uani 1 1 d . . . . .
C36 C 0.5687(7) 0.4938(6) 0.1240(5) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.483180 0.465817 0.085575 0.059 Uiso 1 1 calc R U . . .
H36B H 0.569893 0.565343 0.164673 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6602(9) 0.4103(7) 0.0185(6) 0.065(2) Uani 1 1 d . . . . .
H37A H 0.727728 0.423714 -0.012969 0.078 Uiso 1 1 calc R U . . .
H37B H 0.578825 0.381235 -0.024785 0.078 Uiso 1 1 calc R U . . .
C35 C 0.5961(7) 0.4094(7) 0.1734(6) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.680264 0.438661 0.213515 0.068 Uiso 1 1 calc R U . . .
H35B H 0.532844 0.397434 0.208338 0.068 Uiso 1 1 calc R U . . .
C38 C 0.6828(8) 0.3229(8) 0.0678(7) 0.071(3) Uani 1 1 d . . . . .
H38A H 0.678587 0.250855 0.026757 0.085 Uiso 1 1 calc R U . . .
H38B H 0.768440 0.347907 0.106239 0.085 Uiso 1 1 calc R U . . .
O7 O 0.1259(4) 0.2745(4) 0.1577(3) 0.0451(13) Uani 1 1 d . . . . .
O8 O 0.0200(8) 0.2083(7) -0.0216(4) 0.104(3) Uani 1 1 d . . . . .
C42 C -0.0061(6) 0.2468(7) 0.1224(5) 0.053(2) Uani 1 1 d . . . . .
H42A H -0.034133 0.316514 0.115451 0.063 Uiso 1 1 calc R U . . .
H42B H -0.050059 0.215329 0.163127 0.063 Uiso 1 1 calc R U . . .
C39 C 0.1860(8) 0.3190(9) 0.0986(6) 0.069(3) Uani 1 1 d . . . . .
H39A H 0.278474 0.337373 0.121718 0.082 Uiso 1 1 calc R U . . .
H39B H 0.160719 0.390089 0.092553 0.082 Uiso 1 1 calc R U . . .
C41 C -0.0420(9) 0.1630(8) 0.0370(6) 0.076(3) Uani 1 1 d . . . . .
H41A H -0.017405 0.091811 0.043776 0.091 Uiso 1 1 calc R U . . .
H41B H -0.134471 0.145698 0.014264 0.091 Uiso 1 1 calc R U . . .
C40 C 0.1544(10) 0.2402(11) 0.0137(7) 0.108(5) Uani 1 1 d . . . . .
H40A H 0.196260 0.276050 -0.026076 0.130 Uiso 1 1 calc R U . . .
H40B H 0.186351 0.171750 0.018674 0.130 Uiso 1 1 calc R U . . .
N9 N 0.4044(5) 0.0415(3) 0.2193(2) 0.0421(16) Uani 1 1 d D . . . .
C43 C 0.3515(9) -0.0215(2) 0.1422(2) 0.206(11) Uani 1 1 d D . . . .
H46 H 0.336436 0.021061 0.100238 0.247 Uiso 1 1 calc DR U . . .
O9 O 0.3177(5) -0.1217(3) 0.1124(3) 0.0698(18) Uani 1 1 d D . . . .
C45 C 0.4322(9) 0.0064(8) 0.2887(3) 0.168(8) Uani 1 1 d D . . . .
H45A H 0.396929 0.045900 0.333664 0.252 Uiso 1 1 calc R U . . .
H45B H 0.524118 0.021714 0.308839 0.252 Uiso 1 1 calc R U . . .
H45C H 0.396769 -0.075190 0.276264 0.252 Uiso 1 1 calc R U . . .
C44 C 0.4280(12) 0.1519(5) 0.2206(7) 0.234(12) Uani 1 1 d . . . . .
H44A H 0.379315 0.162964 0.167290 0.352 Uiso 1 1 calc DR U . . .
H44B H 0.518224 0.179668 0.225136 0.352 Uiso 1 1 calc R U . . .
H44C H 0.403816 0.193840 0.270443 0.352 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
Fe1 N4 1.979(5) . ?
Fe1 N1 2.001(4) . ?
Fe1 N5 2.001(5) . ?
Fe1 N7 2.007(4) . ?
Fe1 N2 2.014(5) . ?
Fe1 N8 2.015(5) . ?
N4 C17 1.333(7) . ?
N4 C21 1.366(7) . ?
N7 C33 1.480(8) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N1 C1 1.350(7) . ?
N1 C5 1.356(7) . ?
O1 C16 1.233(7) . ?
O2 C9 1.221(7) . ?
N5 C22 1.370(7) . ?
N5 C23 1.391(7) . ?
N2 C6 1.366(7) . ?
N2 C7 1.380(7) . ?
C6 N3 1.347(7) . ?
C6 C5 1.451(7) . ?
C5 C4 1.386(7) . ?
C7 C8 1.398(8) . ?
C7 C16 1.459(7) . ?
C3 C4 1.380(8) . ?
C3 C2 1.382(8) . ?
C3 H3 0.9500 . ?
C15 C14 1.399(7) . ?
C15 C10 1.417(8) . ?
C15 C16 1.499(8) . ?
C9 C8 1.452(8) . ?
C9 C10 1.501(8) . ?
C8 N3 1.367(7) . ?
C2 C1 1.387(8) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C10 C11 1.377(8) . ?
C14 C13 1.374(8) . ?
C14 H14 0.9500 . ?
C13 C12 1.388(9) . ?
C13 H13 0.9500 . ?
C12 C11 1.379(8) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C23 C24 1.394(8) . ?
C23 C32 1.445(9) . ?
C24 N6 1.338(8) . ?
C24 C25 1.475(8) . ?
C22 N6 1.358(7) . ?
C22 C21 1.441(8) . ?
C25 O4 1.226(7) . ?
C25 C26 1.488(9) . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C27 C26 1.385(8) . ?
C27 C28 1.398(10) . ?
C27 H27 0.9500 . ?
C32 O3 1.224(7) . ?
C32 C31 1.517(8) . ?
C19 C20 1.367(9) . ?
C19 C18 1.402(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(8) . ?
C20 H20 0.9500 . ?
C31 C30 1.391(9) . ?
C31 C26 1.404(8) . ?
C30 C29 1.382(9) . ?
C30 H30 0.9500 . ?
C18 H18 0.9500 . ?
C29 C28 1.379(10) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
N8 C34 1.479(7) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
C33 C34 1.517(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O5 C38 1.405(11) . ?
O5 C35 1.418(9) . ?
O6 C36 1.415(9) . ?
O6 C37 1.432(10) . ?
C36 C35 1.481(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.500(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O7 C39 1.409(9) . ?
O7 C42 1.419(7) . ?
O8 C41 1.417(12) . ?
O8 C40 1.442(12) . ?
C42 C41 1.493(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C39 C40 1.461(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N9 C45 1.292(9) . ?
N9 C43 1.3000(3) . ?
N9 C44 1.341(8) . ?
C43 O9 1.2000(3) . ?
C43 H46 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 95.0(2) . . ?
N4 Fe1 N5 82.3(2) . . ?
N1 Fe1 N5 90.35(17) . . ?
N4 Fe1 N7 89.02(19) . . ?
N1 Fe1 N7 175.8(2) . . ?
N5 Fe1 N7 91.16(18) . . ?
N4 Fe1 N2 93.1(2) . . ?
N1 Fe1 N2 82.06(17) . . ?
N5 Fe1 N2 170.8(2) . . ?
N7 Fe1 N2 96.78(18) . . ?
N4 Fe1 N8 173.15(18) . . ?
N1 Fe1 N8 91.80(19) . . ?
N5 Fe1 N8 97.4(2) . . ?
N7 Fe1 N8 84.14(19) . . ?
N2 Fe1 N8 88.2(2) . . ?
C17 N4 C21 117.0(5) . . ?
C17 N4 Fe1 127.3(4) . . ?
C21 N4 Fe1 115.6(4) . . ?
C33 N7 Fe1 109.9(3) . . ?
C33 N7 H7A 109.7 . . ?
Fe1 N7 H7A 109.7 . . ?
C33 N7 H7B 109.7 . . ?
Fe1 N7 H7B 109.7 . . ?
H7A N7 H7B 108.2 . . ?
C1 N1 C5 116.3(5) . . ?
C1 N1 Fe1 128.6(4) . . ?
C5 N1 Fe1 115.0(3) . . ?
C22 N5 C23 102.2(4) . . ?
C22 N5 Fe1 110.6(4) . . ?
C23 N5 Fe1 144.8(4) . . ?
C6 N2 C7 102.2(4) . . ?
C6 N2 Fe1 110.8(3) . . ?
C7 N2 Fe1 146.9(4) . . ?
N3 C6 N2 116.6(4) . . ?
N3 C6 C5 124.5(5) . . ?
N2 C6 C5 118.8(5) . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 C6 112.8(4) . . ?
C4 C5 C6 123.5(5) . . ?
N2 C7 C8 108.6(4) . . ?
N2 C7 C16 129.3(5) . . ?
C8 C7 C16 122.1(5) . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C14 C15 C10 118.8(5) . . ?
C14 C15 C16 118.8(5) . . ?
C10 C15 C16 122.3(5) . . ?
O2 C9 C8 123.3(5) . . ?
O2 C9 C10 122.0(6) . . ?
C8 C9 C10 114.7(5) . . ?
N3 C8 C7 110.2(5) . . ?
N3 C8 C9 125.5(5) . . ?
C7 C8 C9 124.4(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O1 C16 C7 124.7(5) . . ?
O1 C16 C15 120.2(5) . . ?
C7 C16 C15 115.1(5) . . ?
C11 C10 C15 119.2(5) . . ?
C11 C10 C9 119.7(5) . . ?
C15 C10 C9 121.1(5) . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
N5 C23 C24 107.7(5) . . ?
N5 C23 C32 128.9(5) . . ?
C24 C23 C32 123.3(5) . . ?
N6 C24 C23 111.7(5) . . ?
N6 C24 C25 125.2(6) . . ?
C23 C24 C25 123.0(6) . . ?
N6 C22 N5 115.9(5) . . ?
N6 C22 C21 125.0(5) . . ?
N5 C22 C21 119.0(5) . . ?
O4 C25 C24 122.7(6) . . ?
O4 C25 C26 122.4(5) . . ?
C24 C25 C26 114.8(5) . . ?
N4 C17 C18 123.0(6) . . ?
N4 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C26 C27 C28 119.0(7) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
O3 C32 C23 125.8(6) . . ?
O3 C32 C31 120.4(6) . . ?
C23 C32 C31 113.7(5) . . ?
C20 C19 C18 118.4(6) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.4(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C30 C31 C26 119.3(6) . . ?
C30 C31 C32 118.2(6) . . ?
C26 C31 C32 122.5(6) . . ?
C27 C26 C31 120.6(6) . . ?
C27 C26 C25 117.9(6) . . ?
C31 C26 C25 121.4(5) . . ?
N4 C21 C20 123.1(6) . . ?
N4 C21 C22 111.9(5) . . ?
C20 C21 C22 125.0(5) . . ?
C29 C30 C31 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C28 C29 C30 120.5(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C6 N3 C8 102.4(4) . . ?
C24 N6 C22 102.6(5) . . ?
C34 N8 Fe1 107.3(3) . . ?
C34 N8 H8A 110.3 . . ?
Fe1 N8 H8A 110.3 . . ?
C34 N8 H8B 110.3 . . ?
Fe1 N8 H8B 110.3 . . ?
H8A N8 H8B 108.5 . . ?
N7 C33 C34 106.7(5) . . ?
N7 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
N7 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
N8 C34 C33 106.5(5) . . ?
N8 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
N8 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C38 O5 C35 108.8(6) . . ?
C36 O6 C37 109.0(6) . . ?
O6 C36 C35 111.5(7) . . ?
O6 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
O6 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
O6 C37 C38 112.1(7) . . ?
O6 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O6 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O5 C35 C36 111.4(7) . . ?
O5 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
O5 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O5 C38 C37 111.8(7) . . ?
O5 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
O5 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C39 O7 C42 108.0(6) . . ?
C41 O8 C40 110.1(6) . . ?
O7 C42 C41 111.9(7) . . ?
O7 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
O7 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O7 C39 C40 112.3(9) . . ?
O7 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
O7 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
O8 C41 C42 109.3(8) . . ?
O8 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O8 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O8 C40 C39 111.2(8) . . ?
O8 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
O8 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C45 N9 C43 126.2(3) . . ?
C45 N9 C44 121.8(6) . . ?
C43 N9 C44 112.0(6) . . ?
O9 C43 N9 133.82(4) . . ?
O9 C43 H46 113.1 . . ?
N9 C43 H46 113.1 . . ?
N9 C45 H45A 109.5 . . ?
N9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N9 C44 H44A 109.5 . . ?
N9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C7 N2 C6 N3 -1.5(7) . . . . ?
Fe1 N2 C6 N3 177.8(4) . . . . ?
C7 N2 C6 C5 175.4(5) . . . . ?
Fe1 N2 C6 C5 -5.4(7) . . . . ?
C1 N1 C5 C4 -1.1(9) . . . . ?
Fe1 N1 C5 C4 -179.5(5) . . . . ?
C1 N1 C5 C6 -177.3(5) . . . . ?
Fe1 N1 C5 C6 4.3(6) . . . . ?
N3 C6 C5 N1 177.4(5) . . . . ?
N2 C6 C5 N1 0.8(8) . . . . ?
N3 C6 C5 C4 1.2(10) . . . . ?
N2 C6 C5 C4 -175.4(6) . . . . ?
C6 N2 C7 C8 1.4(6) . . . . ?
Fe1 N2 C7 C8 -177.4(6) . . . . ?
C6 N2 C7 C16 -175.8(6) . . . . ?
Fe1 N2 C7 C16 5.5(12) . . . . ?
N2 C7 C8 N3 -1.0(7) . . . . ?
C16 C7 C8 N3 176.4(6) . . . . ?
N2 C7 C8 C9 178.9(6) . . . . ?
C16 C7 C8 C9 -3.7(10) . . . . ?
O2 C9 C8 N3 5.4(11) . . . . ?
C10 C9 C8 N3 -173.9(6) . . . . ?
O2 C9 C8 C7 -174.4(7) . . . . ?
C10 C9 C8 C7 6.3(10) . . . . ?
C4 C3 C2 C1 0.1(10) . . . . ?
C5 N1 C1 C2 1.0(9) . . . . ?
Fe1 N1 C1 C2 179.1(5) . . . . ?
C3 C2 C1 N1 -0.6(10) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
N1 C5 C4 C3 0.7(10) . . . . ?
C6 C5 C4 C3 176.5(6) . . . . ?
N2 C7 C16 O1 -2.3(11) . . . . ?
C8 C7 C16 O1 -179.1(6) . . . . ?
N2 C7 C16 C15 175.6(6) . . . . ?
C8 C7 C16 C15 -1.2(9) . . . . ?
C14 C15 C16 O1 1.7(9) . . . . ?
C10 C15 C16 O1 -178.9(6) . . . . ?
C14 C15 C16 C7 -176.3(6) . . . . ?
C10 C15 C16 C7 3.2(9) . . . . ?
C14 C15 C10 C11 1.6(10) . . . . ?
C16 C15 C10 C11 -177.9(6) . . . . ?
C14 C15 C10 C9 179.1(6) . . . . ?
C16 C15 C10 C9 -0.4(10) . . . . ?
O2 C9 C10 C11 -6.0(11) . . . . ?
C8 C9 C10 C11 173.3(6) . . . . ?
O2 C9 C10 C15 176.5(6) . . . . ?
C8 C9 C10 C15 -4.2(9) . . . . ?
C10 C15 C14 C13 -1.6(10) . . . . ?
C16 C15 C14 C13 177.9(6) . . . . ?
C15 C14 C13 C12 0.9(11) . . . . ?
C14 C13 C12 C11 -0.1(11) . . . . ?
C15 C10 C11 C12 -0.9(11) . . . . ?
C9 C10 C11 C12 -178.4(7) . . . . ?
C13 C12 C11 C10 0.1(11) . . . . ?
C22 N5 C23 C24 -0.3(5) . . . . ?
Fe1 N5 C23 C24 158.3(5) . . . . ?
C22 N5 C23 C32 176.2(5) . . . . ?
Fe1 N5 C23 C32 -25.2(10) . . . . ?
N5 C23 C24 N6 1.0(6) . . . . ?
C32 C23 C24 N6 -175.8(5) . . . . ?
N5 C23 C24 C25 -175.3(5) . . . . ?
C32 C23 C24 C25 7.9(8) . . . . ?
C23 N5 C22 N6 -0.5(6) . . . . ?
Fe1 N5 C22 N6 -167.5(3) . . . . ?
C23 N5 C22 C21 176.0(4) . . . . ?
Fe1 N5 C22 C21 9.0(5) . . . . ?
N6 C24 C25 O4 2.5(9) . . . . ?
C23 C24 C25 O4 178.3(5) . . . . ?
N6 C24 C25 C26 -174.9(5) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C21 N4 C17 C18 1.9(8) . . . . ?
Fe1 N4 C17 C18 178.8(4) . . . . ?
N5 C23 C32 O3 -9.9(9) . . . . ?
C24 C23 C32 O3 166.1(5) . . . . ?
N5 C23 C32 C31 171.2(5) . . . . ?
C24 C23 C32 C31 -12.8(7) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
O3 C32 C31 C30 11.9(8) . . . . ?
C23 C32 C31 C30 -169.2(5) . . . . ?
O3 C32 C31 C26 -169.0(5) . . . . ?
C23 C32 C31 C26 9.9(8) . . . . ?
C28 C27 C26 C31 0.7(9) . . . . ?
C28 C27 C26 C25 -176.9(6) . . . . ?
C30 C31 C26 C27 -0.5(9) . . . . ?
C32 C31 C26 C27 -179.6(6) . . . . ?
C30 C31 C26 C25 177.0(6) . . . . ?
C32 C31 C26 C25 -2.1(9) . . . . ?
O4 C25 C26 C27 -3.4(9) . . . . ?
C24 C25 C26 C27 174.1(5) . . . . ?
O4 C25 C26 C31 179.1(6) . . . . ?
C24 C25 C26 C31 -3.5(8) . . . . ?
C17 N4 C21 C20 -2.4(8) . . . . ?
Fe1 N4 C21 C20 -179.7(4) . . . . ?
C17 N4 C21 C22 177.8(5) . . . . ?
Fe1 N4 C21 C22 0.5(5) . . . . ?
C19 C20 C21 N4 1.8(8) . . . . ?
C19 C20 C21 C22 -178.4(5) . . . . ?
N6 C22 C21 N4 169.6(4) . . . . ?
N5 C22 C21 N4 -6.5(6) . . . . ?
N6 C22 C21 C20 -10.2(8) . . . . ?
N5 C22 C21 C20 173.7(5) . . . . ?
C26 C31 C30 C29 -0.2(10) . . . . ?
C32 C31 C30 C29 178.9(6) . . . . ?
N4 C17 C18 C19 -0.8(9) . . . . ?
C20 C19 C18 C17 0.1(8) . . . . ?
C31 C30 C29 C28 0.9(11) . . . . ?
C30 C29 C28 C27 -0.8(11) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
N2 C6 N3 C8 0.9(7) . . . . ?
C5 C6 N3 C8 -175.7(6) . . . . ?
C7 C8 N3 C6 0.1(7) . . . . ?
C9 C8 N3 C6 -179.8(6) . . . . ?
C23 C24 N6 C22 -1.2(6) . . . . ?
C25 C24 N6 C22 175.0(5) . . . . ?
N5 C22 N6 C24 1.0(6) . . . . ?
C21 C22 N6 C24 -175.2(5) . . . . ?
Fe1 N7 C33 C34 -36.7(5) . . . . ?
Fe1 N8 C34 C33 -46.1(5) . . . . ?
N7 C33 C34 N8 54.5(6) . . . . ?
C37 O6 C36 C35 56.0(8) . . . . ?
C36 O6 C37 C38 -53.9(9) . . . . ?
C38 O5 C35 C36 58.4(8) . . . . ?
O6 C36 C35 O5 -59.8(8) . . . . ?
C35 O5 C38 C37 -56.1(9) . . . . ?
O6 C37 C38 O5 55.6(10) . . . . ?
C39 O7 C42 C41 58.9(9) . . . . ?
C42 O7 C39 C40 -57.7(9) . . . . ?
C40 O8 C41 C42 55.9(10) . . . . ?
O7 C42 C41 O8 -59.4(8) . . . . ?
C41 O8 C40 C39 -55.6(11) . . . . ?
O7 C39 C40 O8 57.1(11) . . . . ?
C45 N9 C43 O9 -2.0(18) . . . . ?
C44 N9 C43 O9 178.3(12) . . . . ?

_refine_diff_density_max         1.106
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_Comp5
_database_code_depnum_ccdc_archive 'CCDC 1956642'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 Fe N6 O6'
_chemical_formula_sum            'C64 H32 Fe2 N12 O12'
_chemical_formula_weight         1272.71

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'
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      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                   10.55(2)
_cell_length_b                   13.14(3)
_cell_length_c                   28.26(7)
_cell_angle_alpha                95.12(2)
_cell_angle_beta                 91.640(19)
_cell_angle_gamma                107.52(5)
_cell_volume                     3715(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3509
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.25

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            21449
_diffrn_reflns_av_unetI/netI     0.1378
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             16347
_reflns_number_gt                8910
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1000P)²] 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         16347
_refine_ls_number_parameters     811
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1197
_refine_ls_wR_factor_ref         0.3019
_refine_ls_wR_factor_gt          0.2882
_refine_ls_goodness_of_fit_ref   1.413
_refine_ls_restrained_S_all      1.399
_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
Fe2 Fe 0.76215(9) 0.24176(7) 0.49039(3) 0.0175(2) Uani 1 1 d . . . . .
O9 O 0.7576(5) 0.2778(4) 0.35846(17) 0.0301(5) Uani 1 1 d . U . . .
O10 O 0.8944(5) 0.7118(4) 0.39375(17) 0.0322(5) Uani 1 1 d . U . . .
O8 O 0.5456(4) -0.1486(3) 0.63516(16) 0.0251(5) Uani 1 1 d . U . . .
O7 O 0.9619(4) 0.0710(3) 0.53969(16) 0.0234(5) Uani 1 1 d . U . . .
O12 O 0.7166(4) 0.1410(3) 0.42579(15) 0.0228(10) Uani 1 1 d . . . . .
O11 O 0.9592(4) 0.2374(3) 0.49118(15) 0.0219(10) Uani 1 1 d . . . . .
N10 N 0.8046(6) 0.3647(4) 0.5518(2) 0.0289(4) Uani 1 1 d . U . . .
N11 N 0.8000(6) 0.3891(5) 0.4579(2) 0.0295(4) Uani 1 1 d . U . . .
N12 N 0.8613(6) 0.5731(4) 0.4712(2) 0.0297(4) Uani 1 1 d . U . . .
N7 N 0.5505(5) 0.2239(3) 0.49943(16) 0.0093(10) Uani 1 1 d . . . . .
N8 N 0.6978(5) 0.1112(4) 0.53527(19) 0.0228(4) Uani 1 1 d . U . . .
N9 N 0.5237(5) 0.0144(4) 0.57407(19) 0.0226(5) Uani 1 1 d . U . . .
C49 C 0.8038(7) 0.3487(6) 0.5972(2) 0.0291(4) Uani 1 1 d . U . . .
H49 H 0.784342 0.277091 0.605185 0.035 Uiso 1 1 calc R U . . .
C50 C 0.8291(7) 0.4283(5) 0.6329(3) 0.0292(5) Uani 1 1 d . U . . .
H50 H 0.823950 0.412419 0.665058 0.035 Uiso 1 1 calc R U . . .
C51 C 0.8637(7) 0.5371(6) 0.6219(3) 0.0292(5) Uani 1 1 d . U . . .
H51 H 0.882509 0.595589 0.646033 0.035 Uiso 1 1 calc R U . . .
C52 C 0.8683(7) 0.5525(6) 0.5742(2) 0.0291(4) Uani 1 1 d . U . . .
H52 H 0.893048 0.623102 0.564816 0.035 Uiso 1 1 calc R U . . .
C53 C 0.8373(7) 0.4664(6) 0.5405(3) 0.0290(4) Uani 1 1 d . U . . .
C54 C 0.8358(7) 0.4799(6) 0.4905(3) 0.0293(4) Uani 1 1 d . U . . .
C55 C 0.8082(7) 0.4316(6) 0.4154(3) 0.0299(4) Uani 1 1 d . U . . .
C56 C 0.8436(7) 0.5416(6) 0.4240(3) 0.0302(4) Uani 1 1 d . U . . .
C57 C 0.8621(7) 0.6122(6) 0.3849(3) 0.0311(4) Uani 1 1 d . U . . .
C58 C 0.8387(7) 0.5587(6) 0.3371(3) 0.0317(4) Uani 1 1 d . U . . .
C59 C 0.8565(7) 0.6200(6) 0.2993(3) 0.0328(4) Uani 1 1 d . U . . .
H59 H 0.873407 0.695311 0.305354 0.039 Uiso 1 1 calc R U . . .
C60 C 0.8504(8) 0.5751(6) 0.2531(3) 0.0337(5) Uani 1 1 d . U . . .
H60 H 0.871927 0.619666 0.227960 0.040 Uiso 1 1 calc R U . . .
C61 C 0.8105(8) 0.4583(6) 0.2429(3) 0.0341(5) Uani 1 1 d . U . . .
H61 H 0.800833 0.424808 0.211244 0.041 Uiso 1 1 calc R U . . .
C63 C 0.8063(7) 0.4463(6) 0.3275(3) 0.0311(4) Uani 1 1 d . U . . .
C64 C 0.7880(7) 0.3760(6) 0.3673(3) 0.0304(4) Uani 1 1 d . U . . .
C33 C 0.4790(6) 0.2838(5) 0.4786(2) 0.0245(15) Uani 1 1 d . . . . .
H33 H 0.522235 0.336045 0.458339 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3479(7) 0.2685(5) 0.4868(3) 0.0266(16) Uani 1 1 d . . . . .
H34 H 0.301157 0.310698 0.472737 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2828(7) 0.1913(5) 0.5158(3) 0.0297(16) Uani 1 1 d . . . . .
H35 H 0.192369 0.181472 0.522394 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3527(7) 0.1291(5) 0.5348(2) 0.0271(15) Uani 1 1 d . . . . .
H36 H 0.310520 0.074260 0.553949 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4860(6) 0.1488(5) 0.5251(2) 0.0182(13) Uani 1 1 d . . . . .
C38 C 0.5686(6) 0.0904(5) 0.5445(2) 0.0226(5) Uani 1 1 d . U . . .
C39 C 0.7407(7) 0.0434(5) 0.5610(2) 0.0230(4) Uani 1 1 d . U . . .
C41 C 0.6428(7) -0.0950(5) 0.6151(2) 0.0241(4) Uani 1 1 d . U . . .
C42 C 0.7784(7) -0.1060(5) 0.6224(2) 0.0240(4) Uani 1 1 d . U . . .
C43 C 0.7979(7) -0.1712(5) 0.6552(2) 0.0242(4) Uani 1 1 d . U . . .
H43 H 0.725280 -0.208855 0.672320 0.029 Uiso 1 1 calc R U . . .
C44 C 0.9232(7) -0.1829(5) 0.6636(2) 0.0242(4) Uani 1 1 d . U . . .
H44 H 0.936938 -0.225996 0.687331 0.029 Uiso 1 1 calc R U . . .
C45 C 1.0272(7) -0.1313(5) 0.6374(2) 0.0241(4) Uani 1 1 d . U . . .
H45 H 1.112105 -0.140944 0.642363 0.029 Uiso 1 1 calc R U . . .
C46 C 1.0090(7) -0.0657(5) 0.6038(2) 0.0239(4) Uani 1 1 d . U . . .
H46 H 1.080032 -0.032439 0.585008 0.029 Uiso 1 1 calc R U . . .
C47 C 0.8821(7) -0.0484(5) 0.5977(2) 0.0237(4) Uani 1 1 d . U . . .
C48 C 0.8688(7) 0.0266(5) 0.5643(2) 0.0233(4) Uani 1 1 d . U . . .
C40 C 0.6343(6) -0.0158(5) 0.5853(2) 0.0172(13) Uani 1 1 d . . . . .
C62 C 0.7873(10) 0.3985(8) 0.2818(3) 0.054(2) Uani 1 1 d . . . . .
H62 H 0.757589 0.322386 0.276470 0.064 Uiso 1 1 calc R U . . .
Fe1 Fe 0.73602(9) 0.25481(7) 0.99011(3) 0.0222(3) Uani 1 1 d . . . . .
O6 O 0.7623(4) 0.3224(4) 0.92407(16) 0.0259(10) Uani 1 1 d . . . . .
O5 O 0.5401(5) 0.2594(4) 0.98953(17) 0.0281(11) Uani 1 1 d . . . . .
O3 O 0.6885(5) 0.1457(4) 0.85968(16) 0.0317(12) Uani 1 1 d . . . . .
O4 O 0.5687(6) -0.2649(4) 0.9018(2) 0.0484(15) Uani 1 1 d . . . . .
O1 O 0.5523(5) 0.4491(3) 1.03874(18) 0.0303(11) Uani 1 1 d . . . . .
O2 O 0.9923(5) 0.6991(5) 1.1416(2) 0.0594(18) Uani 1 1 d . . . . .
N1 N 0.9488(5) 0.2756(4) 0.99947(17) 0.0131(10) Uani 1 1 d . . . . .
N3 N 1.0001(5) 0.5167(4) 1.07548(19) 0.0248(12) Uani 1 1 d . . . . .
N2 N 0.8155(5) 0.4059(4) 1.03483(19) 0.0196(11) Uani 1 1 d . . . . .
N4 N 0.7153(5) 0.1652(4) 1.05332(19) 0.0226(12) Uani 1 1 d . . . . .
N5 N 0.6868(5) 0.0903(4) 0.96047(18) 0.0202(12) Uani 1 1 d . . . . .
N6 N 0.6308(6) -0.0846(5) 0.9759(2) 0.0331(15) Uani 1 1 d . . . . .
C1 C 1.0122(8) 0.2079(6) 0.9775(3) 0.0334(17) Uani 1 1 d . . . . .
H1 H 0.962102 0.147944 0.956379 0.040 Uiso 1 1 calc R U . . .
C2 C 1.1472(7) 0.2259(6) 0.9856(3) 0.0372(19) Uani 1 1 d . . . . .
H2 H 1.188061 0.176215 0.971577 0.045 Uiso 1 1 calc R U . . .
C3 C 1.2229(7) 0.3155(6) 1.0140(2) 0.0286(16) Uani 1 1 d . . . . .
H3 H 1.316026 0.328614 1.019499 0.034 Uiso 1 1 calc R U . . .
C4 C 1.1593(7) 0.3876(6) 1.0347(3) 0.0296(16) Uani 1 1 d . . . . .
H4 H 1.207322 0.450196 1.054673 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0237(7) 0.3627(6) 1.0244(2) 0.0246(15) Uani 1 1 d . . . . .
C6 C 0.9468(6) 0.4316(5) 1.0449(2) 0.0196(13) Uani 1 1 d . . . . .
C7 C 0.7787(6) 0.4816(5) 1.0615(2) 0.0200(14) Uani 1 1 d . . . . .
C8 C 0.8904(6) 0.5504(6) 1.0870(2) 0.0234(15) Uani 1 1 d . . . . .
C9 C 0.8913(7) 0.6409(5) 1.1189(2) 0.0270(16) Uani 1 1 d . . . . .
C10 C 0.7596(6) 0.6587(5) 1.1242(2) 0.0212(14) Uani 1 1 d . . . . .
C11 C 0.7529(8) 0.7426(6) 1.1561(3) 0.0326(17) Uani 1 1 d . . . . .
H11 H 0.830369 0.787680 1.173845 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6302(8) 0.7594(6) 1.1616(3) 0.0376(19) Uani 1 1 d . . . . .
H12 H 0.622723 0.813756 1.184915 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5201(9) 0.6993(6) 1.1343(3) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.438224 0.714995 1.136700 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5292(8) 0.6150(6) 1.1029(3) 0.0359(18) Uani 1 1 d . . . . .
H14 H 0.452477 0.570840 1.084400 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6486(7) 0.5955(5) 1.0985(2) 0.0248(15) Uani 1 1 d . . . . .
C16 C 0.6512(6) 0.5015(5) 1.0636(2) 0.0235(14) Uani 1 1 d . . . . .
C17 C 0.7349(7) 0.2032(6) 1.0987(3) 0.0346(18) Uani 1 1 d . . . . .
H17 H 0.756215 0.278648 1.105781 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7273(8) 0.1435(7) 1.1362(3) 0.0374(19) Uani 1 1 d . . . . .
H18 H 0.742737 0.175840 1.168086 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6963(8) 0.0349(7) 1.1256(3) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.691775 -0.010235 1.150331 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6719(8) -0.0082(6) 1.0793(3) 0.0353(18) Uani 1 1 d . . . . .
H20 H 0.646607 -0.083707 1.071501 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6843(6) 0.0581(5) 1.0446(2) 0.0253(15) Uani 1 1 d . . . . .
C22 C 0.6641(7) 0.0198(5) 0.9940(2) 0.0228(14) Uani 1 1 d . . . . .
C23 C 0.6598(6) 0.0247(5) 0.9180(2) 0.0206(14) Uani 1 1 d . . . . .
C24 C 0.6267(7) -0.0812(5) 0.9286(2) 0.0254(15) Uani 1 1 d . . . . .
C25 C 0.5936(8) -0.1729(6) 0.8917(3) 0.0362(19) Uani 1 1 d . . . . .
C26 C 0.5915(8) -0.1429(6) 0.8421(3) 0.0352(18) Uani 1 1 d . . . . .
C31 C 0.6195(7) -0.0359(6) 0.8323(2) 0.0320(17) Uani 1 1 d . . . . .
C32 C 0.6593(7) 0.0532(6) 0.8703(2) 0.0266(15) Uani 1 1 d . . . . .
C30 C 0.6145(9) -0.0161(8) 0.7850(3) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.634381 0.055665 0.777251 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5553(8) -0.2257(8) 0.8066(3) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.534009 -0.297557 0.814430 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5495(10) -0.2060(8) 0.7599(4) 0.062(3) Uani 1 1 d . . . . .
H28 H 0.524410 -0.263859 0.735431 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5806(12) -0.1007(10) 0.7486(3) 0.072(3) Uani 1 1 d . . . . .
H29 H 0.578714 -0.086324 0.716235 0.087 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
Fe2 O11 2.096(6) . ?
Fe2 O12 2.110(6) . ?
Fe2 N11 2.151(7) . ?
Fe2 N8 2.179(6) . ?
Fe2 N7 2.198(7) . ?
Fe2 N10 2.202(7) . ?
O9 C64 1.233(8) . ?
O10 C57 1.250(9) . ?
O8 C41 1.240(8) . ?
O7 C48 1.246(8) . ?
N10 C49 1.319(9) . ?
N10 C53 1.346(9) . ?
N11 C55 1.364(9) . ?
N11 C54 1.389(9) . ?
N12 C54 1.341(9) . ?
N12 C56 1.352(9) . ?
N7 C37 1.309(8) . ?
N7 C33 1.397(8) . ?
N8 C38 1.345(8) . ?
N8 C39 1.368(8) . ?
N9 C38 1.344(8) . ?
N9 C40 1.377(8) . ?
C49 C50 1.346(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.431(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.365(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.441(10) . ?
C55 C56 1.377(10) . ?
C55 C64 1.463(11) . ?
C56 C57 1.486(10) . ?
C57 C58 1.444(11) . ?
C58 C59 1.378(10) . ?
C58 C63 1.411(10) . ?
C59 C60 1.376(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.464(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(10) . ?
C61 H61 0.9500 . ?
C63 C62 1.367(12) . ?
C63 C64 1.497(10) . ?
C33 C34 1.366(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.450(8) . ?
C39 C40 1.396(9) . ?
C39 C48 1.435(9) . ?
C41 C40 1.419(8) . ?
C41 C42 1.490(9) . ?
C42 C43 1.369(9) . ?
C42 C47 1.376(9) . ?
C43 C44 1.391(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.431(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.458(9) . ?
C62 H62 0.9500 . ?
Fe1 O5 2.084(7) . ?
Fe1 O6 2.128(6) . ?
Fe1 N5 2.150(7) . ?
Fe1 N2 2.176(6) . ?
Fe1 N1 2.183(7) . ?
Fe1 N4 2.206(7) . ?
O3 C32 1.229(8) . ?
O4 C25 1.219(9) . ?
O1 C16 1.223(8) . ?
O2 C9 1.230(9) . ?
N1 C5 1.308(9) . ?
N1 C1 1.382(8) . ?
N3 C6 1.317(8) . ?
N3 C8 1.393(8) . ?
N2 C6 1.339(8) . ?
N2 C7 1.350(8) . ?
N4 C17 1.320(9) . ?
N4 C21 1.344(9) . ?
N5 C22 1.361(8) . ?
N5 C23 1.383(8) . ?
N6 C24 1.342(9) . ?
N6 C22 1.356(9) . ?
C1 C2 1.379(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(9) . ?
C7 C8 1.386(10) . ?
C7 C16 1.446(9) . ?
C8 C9 1.426(9) . ?
C9 C10 1.486(9) . ?
C10 C15 1.359(10) . ?
C10 C11 1.380(9) . ?
C11 C12 1.388(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.518(9) . ?
C17 C18 1.364(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.352(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.462(10) . ?
C23 C24 1.391(10) . ?
C23 C32 1.432(10) . ?
C24 C25 1.471(10) . ?
C25 C26 1.491(11) . ?
C26 C27 1.367(11) . ?
C26 C31 1.401(11) . ?
C31 C30 1.388(11) . ?
C31 C32 1.468(10) . ?
C30 C29 1.400(13) . ?
C30 H30 0.9500 . ?
C27 C28 1.372(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(14) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Fe2 O12 90.51(17) . . ?
O11 Fe2 N11 95.9(2) . . ?
O12 Fe2 N11 95.4(3) . . ?
O11 Fe2 N8 93.6(2) . . ?
O12 Fe2 N8 94.8(3) . . ?
N11 Fe2 N8 166.0(2) . . ?
O11 Fe2 N7 169.12(17) . . ?
O12 Fe2 N7 91.60(18) . . ?
N11 Fe2 N7 94.6(2) . . ?
N8 Fe2 N7 75.58(19) . . ?
O11 Fe2 N10 92.8(2) . . ?
O12 Fe2 N10 171.77(18) . . ?
N11 Fe2 N10 76.8(3) . . ?
N8 Fe2 N10 92.5(3) . . ?
N7 Fe2 N10 86.6(2) . . ?
C49 N10 C53 118.4(6) . . ?
C49 N10 Fe2 127.0(5) . . ?
C53 N10 Fe2 114.6(5) . . ?
C55 N11 C54 102.4(6) . . ?
C55 N11 Fe2 144.0(5) . . ?
C54 N11 Fe2 113.5(4) . . ?
C54 N12 C56 102.9(6) . . ?
C37 N7 C33 117.8(5) . . ?
C37 N7 Fe2 117.1(4) . . ?
C33 N7 Fe2 125.0(4) . . ?
C38 N8 C39 104.1(5) . . ?
C38 N8 Fe2 111.9(4) . . ?
C39 N8 Fe2 143.9(5) . . ?
C38 N9 C40 103.6(5) . . ?
N10 C49 C50 123.5(7) . . ?
N10 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 119.3(7) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 116.3(7) . . ?
C52 C51 H51 121.9 . . ?
C50 C51 H51 121.9 . . ?
C53 C52 C51 120.2(7) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
N10 C53 C52 122.3(7) . . ?
N10 C53 C54 116.4(6) . . ?
C52 C53 C54 121.3(6) . . ?
N12 C54 N11 114.9(6) . . ?
N12 C54 C53 126.5(7) . . ?
N11 C54 C53 118.6(6) . . ?
N11 C55 C56 108.8(6) . . ?
N11 C55 C64 128.6(6) . . ?
C56 C55 C64 122.6(6) . . ?
N12 C56 C55 111.0(6) . . ?
N12 C56 C57 126.8(6) . . ?
C55 C56 C57 122.2(7) . . ?
O10 C57 C58 123.1(6) . . ?
O10 C57 C56 120.7(7) . . ?
C58 C57 C56 116.1(6) . . ?
C59 C58 C63 118.6(7) . . ?
C59 C58 C57 118.8(7) . . ?
C63 C58 C57 122.5(6) . . ?
C60 C59 C58 121.8(7) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C61 119.6(7) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 116.9(7) . . ?
C62 C61 H61 121.6 . . ?
C60 C61 H61 121.6 . . ?
C62 C63 C58 121.0(7) . . ?
C62 C63 C64 118.2(7) . . ?
C58 C63 C64 120.8(7) . . ?
O9 C64 C55 124.1(6) . . ?
O9 C64 C63 120.2(7) . . ?
C55 C64 C63 115.7(6) . . ?
C34 C33 N7 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
N7 C33 H33 119.5 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 118.6(6) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 118.5(6) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
N7 C37 C36 123.9(5) . . ?
N7 C37 C38 113.5(5) . . ?
C36 C37 C38 122.6(6) . . ?
N9 C38 N8 115.2(5) . . ?
N9 C38 C37 122.9(6) . . ?
N8 C38 C37 121.9(6) . . ?
N8 C39 C40 108.6(6) . . ?
N8 C39 C48 129.9(6) . . ?
C40 C39 C48 121.4(6) . . ?
O8 C41 C40 122.5(6) . . ?
O8 C41 C42 122.3(6) . . ?
C40 C41 C42 115.2(6) . . ?
C43 C42 C47 121.2(6) . . ?
C43 C42 C41 118.5(6) . . ?
C47 C42 C41 120.3(6) . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 119.4(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 118.4(6) . . ?
C42 C47 C48 123.6(6) . . ?
C46 C47 C48 118.0(6) . . ?
O7 C48 C39 122.8(6) . . ?
O7 C48 C47 122.0(6) . . ?
C39 C48 C47 115.3(6) . . ?
N9 C40 C39 108.5(5) . . ?
N9 C40 C41 127.6(6) . . ?
C39 C40 C41 123.9(6) . . ?
C63 C62 C61 121.8(8) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
O5 Fe1 O6 90.52(18) . . ?
O5 Fe1 N5 95.5(2) . . ?
O6 Fe1 N5 96.2(2) . . ?
O5 Fe1 N2 94.3(2) . . ?
O6 Fe1 N2 96.0(2) . . ?
N5 Fe1 N2 164.2(2) . . ?
O5 Fe1 N1 169.89(19) . . ?
O6 Fe1 N1 91.36(18) . . ?
N5 Fe1 N1 94.2(2) . . ?
N2 Fe1 N1 75.6(2) . . ?
O5 Fe1 N4 93.52(19) . . ?
O6 Fe1 N4 171.89(18) . . ?
N5 Fe1 N4 76.4(2) . . ?
N2 Fe1 N4 90.7(3) . . ?
N1 Fe1 N4 85.89(18) . . ?
C5 N1 C1 117.3(6) . . ?
C5 N1 Fe1 117.9(4) . . ?
C1 N1 Fe1 124.6(5) . . ?
C6 N3 C8 102.5(6) . . ?
C6 N2 C7 104.0(5) . . ?
C6 N2 Fe1 112.9(4) . . ?
C7 N2 Fe1 142.6(4) . . ?
C17 N4 C21 115.5(6) . . ?
C17 N4 Fe1 128.5(5) . . ?
C21 N4 Fe1 115.9(5) . . ?
C22 N5 C23 103.4(5) . . ?
C22 N5 Fe1 113.3(4) . . ?
C23 N5 Fe1 143.1(4) . . ?
C24 N6 C22 104.2(6) . . ?
C2 C1 N1 121.1(7) . . ?
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.5 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 116.8(7) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C5 C4 125.5(6) . . ?
N1 C5 C6 113.1(6) . . ?
C4 C5 C6 121.2(6) . . ?
N3 C6 N2 116.4(6) . . ?
N3 C6 C5 123.1(6) . . ?
N2 C6 C5 120.4(6) . . ?
N2 C7 C8 108.5(5) . . ?
N2 C7 C16 130.5(6) . . ?
C8 C7 C16 120.8(6) . . ?
C7 C8 N3 108.5(6) . . ?
C7 C8 C9 125.0(6) . . ?
N3 C8 C9 126.5(6) . . ?
O2 C9 C8 123.1(6) . . ?
O2 C9 C10 121.8(6) . . ?
C8 C9 C10 115.1(6) . . ?
C15 C10 C11 120.5(6) . . ?
C15 C10 C9 121.6(6) . . ?
C11 C10 C9 117.9(6) . . ?
C10 C11 C12 118.4(7) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.2(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C10 C15 C14 120.8(6) . . ?
C10 C15 C16 122.2(6) . . ?
C14 C15 C16 117.1(6) . . ?
O1 C16 C7 123.6(6) . . ?
O1 C16 C15 121.4(6) . . ?
C7 C16 C15 115.0(6) . . ?
N4 C17 C18 125.7(7) . . ?
N4 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
C17 C18 C19 116.8(7) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N4 C21 C20 123.4(7) . . ?
N4 C21 C22 113.5(6) . . ?
C20 C21 C22 123.0(7) . . ?
N6 C22 N5 114.2(6) . . ?
N6 C22 C21 125.1(6) . . ?
N5 C22 C21 120.6(6) . . ?
N5 C23 C24 108.1(6) . . ?
N5 C23 C32 129.2(6) . . ?
C24 C23 C32 122.7(6) . . ?
N6 C24 C23 110.1(6) . . ?
N6 C24 C25 127.1(6) . . ?
C23 C24 C25 122.8(6) . . ?
O4 C25 C24 121.8(7) . . ?
O4 C25 C26 124.1(7) . . ?
C24 C25 C26 114.2(7) . . ?
C27 C26 C31 121.6(8) . . ?
C27 C26 C25 116.3(8) . . ?
C31 C26 C25 122.0(6) . . ?
C30 C31 C26 117.8(7) . . ?
C30 C31 C32 120.5(7) . . ?
C26 C31 C32 121.7(6) . . ?
O3 C32 C23 124.4(6) . . ?
O3 C32 C31 119.1(6) . . ?
C23 C32 C31 116.4(6) . . ?
C31 C30 C29 120.7(9) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C26 C27 C28 120.5(9) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 119.7(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?

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
C53 N10 C49 C50 2.5(10) . . . . ?
Fe2 N10 C49 C50 -179.0(5) . . . . ?
N10 C49 C50 C51 -2.4(11) . . . . ?
C49 C50 C51 C52 0.2(10) . . . . ?
C50 C51 C52 C53 1.7(10) . . . . ?
C49 N10 C53 C52 -0.5(10) . . . . ?
Fe2 N10 C53 C52 -179.1(5) . . . . ?
C49 N10 C53 C54 -179.5(6) . . . . ?
Fe2 N10 C53 C54 1.8(8) . . . . ?
C51 C52 C53 N10 -1.6(11) . . . . ?
C51 C52 C53 C54 177.4(6) . . . . ?
C56 N12 C54 N11 -1.1(8) . . . . ?
C56 N12 C54 C53 -178.6(7) . . . . ?
C55 N11 C54 N12 1.7(8) . . . . ?
Fe2 N11 C54 N12 179.4(5) . . . . ?
C55 N11 C54 C53 179.4(6) . . . . ?
Fe2 N11 C54 C53 -2.9(8) . . . . ?
N10 C53 C54 N12 178.1(7) . . . . ?
C52 C53 C54 N12 -0.9(11) . . . . ?
N10 C53 C54 N11 0.7(10) . . . . ?
C52 C53 C54 N11 -178.3(7) . . . . ?
C54 N11 C55 C56 -1.5(7) . . . . ?
Fe2 N11 C55 C56 -177.9(6) . . . . ?
C54 N11 C55 C64 176.9(7) . . . . ?
Fe2 N11 C55 C64 0.5(13) . . . . ?
C54 N12 C56 C55 0.0(8) . . . . ?
C54 N12 C56 C57 -178.4(7) . . . . ?
N11 C55 C56 N12 1.0(8) . . . . ?
C64 C55 C56 N12 -177.5(6) . . . . ?
N11 C55 C56 C57 179.5(6) . . . . ?
C64 C55 C56 C57 1.0(11) . . . . ?
N12 C56 C57 O10 -1.7(11) . . . . ?
C55 C56 C57 O10 -179.9(7) . . . . ?
N12 C56 C57 C58 179.1(7) . . . . ?
C55 C56 C57 C58 0.9(10) . . . . ?
O10 C57 C58 C59 2.0(11) . . . . ?
C56 C57 C58 C59 -178.9(6) . . . . ?
O10 C57 C58 C63 178.0(7) . . . . ?
C56 C57 C58 C63 -2.9(10) . . . . ?
C63 C58 C59 C60 -3.5(11) . . . . ?
C57 C58 C59 C60 172.7(7) . . . . ?
C58 C59 C60 C61 6.4(11) . . . . ?
C59 C60 C61 C62 -3.3(11) . . . . ?
C59 C58 C63 C62 -2.7(11) . . . . ?
C57 C58 C63 C62 -178.7(8) . . . . ?
C59 C58 C63 C64 179.0(7) . . . . ?
C57 C58 C63 C64 3.0(11) . . . . ?
N11 C55 C64 O9 1.0(12) . . . . ?
C56 C55 C64 O9 179.2(7) . . . . ?
N11 C55 C64 C63 -179.1(7) . . . . ?
C56 C55 C64 C63 -0.9(10) . . . . ?
C62 C63 C64 O9 0.5(11) . . . . ?
C58 C63 C64 O9 178.8(7) . . . . ?
C62 C63 C64 C55 -179.4(7) . . . . ?
C58 C63 C64 C55 -1.0(10) . . . . ?
C37 N7 C33 C34 3.5(9) . . . . ?
Fe2 N7 C33 C34 -178.9(5) . . . . ?
N7 C33 C34 C35 -0.9(10) . . . . ?
C33 C34 C35 C36 -1.7(11) . . . . ?
C34 C35 C36 C37 1.8(10) . . . . ?
C33 N7 C37 C36 -3.5(9) . . . . ?
Fe2 N7 C37 C36 178.7(5) . . . . ?
C33 N7 C37 C38 179.1(5) . . . . ?
Fe2 N7 C37 C38 1.4(7) . . . . ?
C35 C36 C37 N7 0.9(10) . . . . ?
C35 C36 C37 C38 178.0(6) . . . . ?
C40 N9 C38 N8 0.6(7) . . . . ?
C40 N9 C38 C37 -177.3(6) . . . . ?
C39 N8 C38 N9 -0.2(8) . . . . ?
Fe2 N8 C38 N9 -176.7(4) . . . . ?
C39 N8 C38 C37 177.8(6) . . . . ?
Fe2 N8 C38 C37 1.3(8) . . . . ?
N7 C37 C38 N9 176.0(6) . . . . ?
C36 C37 C38 N9 -1.3(10) . . . . ?
N7 C37 C38 N8 -1.8(9) . . . . ?
C36 C37 C38 N8 -179.2(6) . . . . ?
C38 N8 C39 C40 -0.4(7) . . . . ?
Fe2 N8 C39 C40 174.2(5) . . . . ?
C38 N8 C39 C48 177.8(7) . . . . ?
Fe2 N8 C39 C48 -7.6(13) . . . . ?
O8 C41 C42 C43 -5.3(10) . . . . ?
C40 C41 C42 C43 172.2(6) . . . . ?
O8 C41 C42 C47 177.0(6) . . . . ?
C40 C41 C42 C47 -5.5(9) . . . . ?
C47 C42 C43 C44 -1.5(10) . . . . ?
C41 C42 C43 C44 -179.2(6) . . . . ?
C42 C43 C44 C45 -2.5(10) . . . . ?
C43 C44 C45 C46 2.0(10) . . . . ?
C44 C45 C46 C47 2.3(10) . . . . ?
C43 C42 C47 C46 5.7(10) . . . . ?
C41 C42 C47 C46 -176.7(6) . . . . ?
C43 C42 C47 C48 -176.6(6) . . . . ?
C41 C42 C47 C48 1.0(10) . . . . ?
C45 C46 C47 C42 -6.1(10) . . . . ?
C45 C46 C47 C48 176.1(6) . . . . ?
N8 C39 C48 O7 -4.8(12) . . . . ?
C40 C39 C48 O7 173.2(6) . . . . ?
N8 C39 C48 C47 176.5(7) . . . . ?
C40 C39 C48 C47 -5.5(9) . . . . ?
C42 C47 C48 O7 -174.2(7) . . . . ?
C46 C47 C48 O7 3.5(10) . . . . ?
C42 C47 C48 C39 4.5(10) . . . . ?
C46 C47 C48 C39 -177.8(6) . . . . ?
C38 N9 C40 C39 -0.8(7) . . . . ?
C38 N9 C40 C41 -179.3(6) . . . . ?
N8 C39 C40 N9 0.8(7) . . . . ?
C48 C39 C40 N9 -177.6(6) . . . . ?
N8 C39 C40 C41 179.3(6) . . . . ?
C48 C39 C40 C41 0.9(10) . . . . ?
O8 C41 C40 N9 0.3(11) . . . . ?
C42 C41 C40 N9 -177.1(6) . . . . ?
O8 C41 C40 C39 -177.9(6) . . . . ?
C42 C41 C40 C39 4.7(9) . . . . ?
C58 C63 C62 C61 5.8(13) . . . . ?
C64 C63 C62 C61 -175.9(7) . . . . ?
C60 C61 C62 C63 -2.7(12) . . . . ?
C5 N1 C1 C2 6.7(9) . . . . ?
Fe1 N1 C1 C2 -179.3(5) . . . . ?
N1 C1 C2 C3 -3.6(11) . . . . ?
C1 C2 C3 C4 0.5(11) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C1 N1 C5 C4 -7.1(9) . . . . ?
Fe1 N1 C5 C4 178.5(5) . . . . ?
C1 N1 C5 C6 177.8(5) . . . . ?
Fe1 N1 C5 C6 3.4(7) . . . . ?
C3 C4 C5 N1 4.1(10) . . . . ?
C3 C4 C5 C6 178.8(6) . . . . ?
C8 N3 C6 N2 0.4(7) . . . . ?
C8 N3 C6 C5 -176.1(6) . . . . ?
C7 N2 C6 N3 -0.1(7) . . . . ?
Fe1 N2 C6 N3 -173.8(4) . . . . ?
C7 N2 C6 C5 176.5(5) . . . . ?
Fe1 N2 C6 C5 2.8(7) . . . . ?
N1 C5 C6 N3 172.2(6) . . . . ?
C4 C5 C6 N3 -3.2(10) . . . . ?
N1 C5 C6 N2 -4.2(8) . . . . ?
C4 C5 C6 N2 -179.6(6) . . . . ?
C6 N2 C7 C8 -0.2(7) . . . . ?
Fe1 N2 C7 C8 170.1(5) . . . . ?
C6 N2 C7 C16 175.2(6) . . . . ?
Fe1 N2 C7 C16 -14.4(11) . . . . ?
N2 C7 C8 N3 0.5(7) . . . . ?
C16 C7 C8 N3 -175.5(6) . . . . ?
N2 C7 C8 C9 179.7(6) . . . . ?
C16 C7 C8 C9 3.7(10) . . . . ?
C6 N3 C8 C7 -0.5(7) . . . . ?
C6 N3 C8 C9 -179.7(6) . . . . ?
C7 C8 C9 O2 178.7(7) . . . . ?
N3 C8 C9 O2 -2.2(12) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
N3 C8 C9 C10 179.5(6) . . . . ?
O2 C9 C10 C15 178.8(7) . . . . ?
C8 C9 C10 C15 -2.9(9) . . . . ?
O2 C9 C10 C11 -0.9(10) . . . . ?
C8 C9 C10 C11 177.5(6) . . . . ?
C15 C10 C11 C12 0.9(10) . . . . ?
C9 C10 C11 C12 -179.4(6) . . . . ?
C10 C11 C12 C13 -4.1(11) . . . . ?
C11 C12 C13 C14 4.7(13) . . . . ?
C12 C13 C14 C15 -2.3(12) . . . . ?
C11 C10 C15 C14 1.5(10) . . . . ?
C9 C10 C15 C14 -178.2(6) . . . . ?
C11 C10 C15 C16 -179.1(6) . . . . ?
C9 C10 C15 C16 1.3(10) . . . . ?
C13 C14 C15 C10 -0.8(11) . . . . ?
C13 C14 C15 C16 179.7(7) . . . . ?
N2 C7 C16 O1 -1.7(11) . . . . ?
C8 C7 C16 O1 173.3(6) . . . . ?
N2 C7 C16 C15 180.0(6) . . . . ?
C8 C7 C16 C15 -5.1(9) . . . . ?
C10 C15 C16 O1 -175.7(6) . . . . ?
C14 C15 C16 O1 3.8(10) . . . . ?
C10 C15 C16 C7 2.6(9) . . . . ?
C14 C15 C16 C7 -177.9(6) . . . . ?
C21 N4 C17 C18 0.5(10) . . . . ?
Fe1 N4 C17 C18 -176.3(5) . . . . ?
N4 C17 C18 C19 -0.1(11) . . . . ?
C17 C18 C19 C20 -1.5(11) . . . . ?
C18 C19 C20 C21 2.7(11) . . . . ?
C17 N4 C21 C20 0.7(9) . . . . ?
Fe1 N4 C21 C20 177.9(5) . . . . ?
C17 N4 C21 C22 -179.7(6) . . . . ?
Fe1 N4 C21 C22 -2.5(7) . . . . ?
C19 C20 C21 N4 -2.3(11) . . . . ?
C19 C20 C21 C22 178.2(7) . . . . ?
C24 N6 C22 N5 -2.5(7) . . . . ?
C24 N6 C22 C21 -178.4(6) . . . . ?
C23 N5 C22 N6 2.7(7) . . . . ?
Fe1 N5 C22 N6 179.0(4) . . . . ?
C23 N5 C22 C21 178.9(6) . . . . ?
Fe1 N5 C22 C21 -4.9(7) . . . . ?
N4 C21 C22 N6 -179.3(6) . . . . ?
C20 C21 C22 N6 0.2(10) . . . . ?
N4 C21 C22 N5 5.0(9) . . . . ?
C20 C21 C22 N5 -175.4(6) . . . . ?
C22 N5 C23 C24 -1.8(7) . . . . ?
Fe1 N5 C23 C24 -176.1(5) . . . . ?
C22 N5 C23 C32 176.2(6) . . . . ?
Fe1 N5 C23 C32 1.9(12) . . . . ?
C22 N6 C24 C23 1.1(7) . . . . ?
C22 N6 C24 C25 -179.2(7) . . . . ?
N5 C23 C24 N6 0.5(8) . . . . ?
C32 C23 C24 N6 -177.8(6) . . . . ?
N5 C23 C24 C25 -179.2(6) . . . . ?
C32 C23 C24 C25 2.6(10) . . . . ?
N6 C24 C25 O4 -1.8(12) . . . . ?
C23 C24 C25 O4 177.8(7) . . . . ?
N6 C24 C25 C26 177.3(7) . . . . ?
C23 C24 C25 C26 -3.1(10) . . . . ?
O4 C25 C26 C27 2.0(11) . . . . ?
C24 C25 C26 C27 -177.1(7) . . . . ?
O4 C25 C26 C31 179.4(7) . . . . ?
C24 C25 C26 C31 0.3(10) . . . . ?
C27 C26 C31 C30 -2.5(11) . . . . ?
C25 C26 C31 C30 -179.7(7) . . . . ?
C27 C26 C31 C32 -179.6(7) . . . . ?
C25 C26 C31 C32 3.2(11) . . . . ?
N5 C23 C32 O3 2.5(11) . . . . ?
C24 C23 C32 O3 -179.7(7) . . . . ?
N5 C23 C32 C31 -176.9(6) . . . . ?
C24 C23 C32 C31 0.9(10) . . . . ?
C30 C31 C32 O3 -0.2(11) . . . . ?
C26 C31 C32 O3 176.8(7) . . . . ?
C30 C31 C32 C23 179.2(7) . . . . ?
C26 C31 C32 C23 -3.7(10) . . . . ?
C26 C31 C30 C29 0.9(13) . . . . ?
C32 C31 C30 C29 178.1(8) . . . . ?
C31 C26 C27 C28 2.1(12) . . . . ?
C25 C26 C27 C28 179.5(8) . . . . ?
C26 C27 C28 C29 -0.1(14) . . . . ?
C27 C28 C29 C30 -1.4(16) . . . . ?
C31 C30 C29 C28 1.0(15) . . . . ?

_refine_diff_density_max         1.910
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.177

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.085 0.155 0.253 630 299 7(DMF)
2 0.065 0.178 0.747 628 295 7(DMF)
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_Comp3
_database_code_depnum_ccdc_archive 'CCDC 1956640'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H22 Fe N8 O4, 2(C3 H7 N O) '
_chemical_formula_sum            'C44 H36 Fe N10 O6'
_chemical_formula_weight         856.68

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'
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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   17.374(3)
_cell_length_b                   28.891(6)
_cell_length_c                   16.217(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8140(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3634
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.10

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.433
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            10689
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             4009
_reflns_number_gt                3588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.899
_reflns_Friedel_fraction_full    0.918

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0307P)²] 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_abs_structure_details 
;
 Flack x determined using 1416 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4009
_refine_ls_number_parameters     278
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
N1 N 0.00802(13) 0.05377(9) -0.20653(15) 0.0137(6) Uani 1 1 d . . . . .
C5 C 0.08095(17) 0.06775(11) -0.22328(18) 0.0149(6) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.000000 -0.12690(3) 0.01316(14) Uani 1 2 d S T P . .
N2 N 0.11345(12) 0.00132(9) -0.14060(16) 0.0144(6) Uani 1 1 d . . . . .
N4 N -0.00209(12) -0.04255(9) -0.03879(17) 0.0158(6) Uani 1 1 d . . . . .
H20 H -0.003606 -0.072600 -0.047511 0.019 Uiso 1 1 calc R U . . .
C7 C 0.17981(15) -0.01973(10) -0.11556(18) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.21534(14) 0.04248(8) -0.19207(15) 0.0158(6) Uani 1 1 d . . . . .
C8 C 0.24168(16) 0.00568(10) -0.14694(17) 0.0140(7) Uani 1 1 d . . . . .
C9 C 0.32274(15) -0.00573(10) -0.1325(2) 0.0182(6) Uani 1 1 d . . . . .
O1 O 0.13861(12) -0.08966(7) -0.05143(14) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.37654(12) 0.01785(8) -0.15660(15) 0.0280(6) Uani 1 1 d . . . . .
C10 C 0.33555(18) -0.04881(10) -0.08267(19) 0.0189(7) Uani 1 1 d . . . . .
C6 C 0.13921(16) 0.03785(10) -0.18624(19) 0.0141(6) Uani 1 1 d . . . . .
C15 C 0.27340(17) -0.07468(10) -0.05088(19) 0.0166(6) Uani 1 1 d . . . . .
C16 C 0.19048(16) -0.06317(10) -0.07052(19) 0.0173(7) Uani 1 1 d . . . . .
C14 C 0.28769(19) -0.11323(11) -0.0019(2) 0.0232(7) Uani 1 1 d . . . . .
H14 H 0.245891 -0.130026 0.021137 0.028 Uiso 1 1 calc R U . . .
C11 C 0.41051(17) -0.06292(12) -0.0659(2) 0.0265(8) Uani 1 1 d . . . . .
H11 H 0.452742 -0.045804 -0.087230 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3628(2) -0.12732(13) 0.0135(2) 0.0292(9) Uani 1 1 d . . . . .
H13 H 0.372372 -0.154255 0.045456 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4236(2) -0.10186(12) -0.0182(3) 0.0332(9) Uani 1 1 d . . . . .
H12 H 0.474989 -0.111247 -0.006941 0.040 Uiso 1 1 calc R U . . .
C2 C -0.03723(18) 0.11948(11) -0.2825(2) 0.0220(7) Uani 1 1 d . . . . .
H2 H -0.079539 0.137304 -0.301634 0.026 Uiso 1 1 calc R U . . .
C1 C -0.04970(17) 0.08025(11) -0.23585(19) 0.0181(7) Uani 1 1 d . . . . .
H1 H -0.101223 0.071523 -0.223886 0.022 Uiso 1 1 calc R U . . .
C4 C 0.09734(17) 0.10614(11) -0.2706(2) 0.0215(8) Uani 1 1 d . . . . .
H4 H 0.149221 0.114263 -0.282099 0.026 Uiso 1 1 calc R U . . .
C3 C 0.03762(18) 0.13274(11) -0.3012(2) 0.0246(8) Uani 1 1 d . . . . .
H3 H 0.047499 0.159312 -0.334022 0.030 Uiso 1 1 calc R U . . .
C17 C -0.00120(18) -0.02535(10) 0.03621(19) 0.0177(7) Uani 1 1 d . . . . .
C18 C -0.00113(17) -0.04946(11) 0.1128(2) 0.0247(7) Uani 1 1 d . . . . .
H18 H -0.001779 -0.082335 0.114086 0.030 Uiso 1 1 calc R U . . .
C19 C -0.00014(19) -0.02467(11) 0.1843(2) 0.0287(8) Uani 1 1 d . . . . .
H19 H 0.000389 -0.040688 0.235457 0.034 Uiso 1 1 calc R U . . .
N5 N 0.24532(16) -0.03584(9) -0.35885(17) 0.0264(7) Uani 1 1 d . . . . .
C21 C 0.1688(2) -0.02798(13) -0.3923(2) 0.0395(10) Uani 1 1 d . . . . .
H21A H 0.143353 -0.003278 -0.361121 0.059 Uiso 1 1 calc R U . . .
H21B H 0.138490 -0.056497 -0.387996 0.059 Uiso 1 1 calc R U . . .
H21C H 0.172908 -0.018885 -0.450356 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3012(2) 0.00118(12) -0.3701(3) 0.0378(9) Uani 1 1 d . . . . .
H22A H 0.313077 0.004458 -0.428830 0.057 Uiso 1 1 calc R U . . .
H22B H 0.348327 -0.006270 -0.339684 0.057 Uiso 1 1 calc R U . . .
H22C H 0.279675 0.030273 -0.349189 0.057 Uiso 1 1 calc R U . . .
O3 O 0.21861(12) -0.10715(8) -0.30611(17) 0.0323(6) Uani 1 1 d . . . . .
C20 C 0.26301(19) -0.07507(11) -0.3195(2) 0.0282(8) Uani 1 1 d . . . . .
H23 H 0.314369 -0.078354 -0.300247 0.034 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
N1 C1 1.348(4) . ?
N1 C5 1.357(4) . ?
N1 Fe1 2.025(3) . ?
C5 C4 1.378(4) . ?
C5 C6 1.460(4) . ?
Fe1 N4 1.885(3) 2 ?
Fe1 N4 1.885(3) . ?
Fe1 N2 1.984(2) . ?
Fe1 N2 1.984(2) 2 ?
N2 C6 1.365(4) . ?
N2 C7 1.365(3) . ?
N4 C17 1.314(4) . ?
N4 H20 0.8800 . ?
C7 C8 1.398(4) . ?
C7 C16 1.464(4) . ?
N3 C6 1.333(4) . ?
N3 C8 1.370(4) . ?
C8 C9 1.465(4) . ?
C9 O2 1.221(3) . ?
C9 C10 1.501(4) . ?
O1 C16 1.222(3) . ?
C10 C11 1.392(4) . ?
C10 C15 1.411(4) . ?
C15 C14 1.390(4) . ?
C15 C16 1.512(4) . ?
C14 C13 1.389(5) . ?
C14 H14 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C13 C12 1.386(5) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C2 C1 1.379(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
C4 C3 1.383(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C17 C18 1.425(4) . ?
C17 C17 1.466(6) 2 ?
C18 C19 1.362(4) . ?
C18 H18 0.9500 . ?
C19 C19 1.426(7) 2 ?
C19 H19 0.9500 . ?
N5 C20 1.337(4) . ?
N5 C21 1.454(4) . ?
N5 C22 1.455(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O3 C20 1.225(4) . ?
C20 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 117.1(3) . . ?
C1 N1 Fe1 127.5(2) . . ?
C5 N1 Fe1 114.8(2) . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 112.9(3) . . ?
C4 C5 C6 124.2(3) . . ?
N4 Fe1 N4 81.44(16) 2 . ?
N4 Fe1 N2 93.05(10) 2 . ?
N4 Fe1 N2 96.70(10) . . ?
N4 Fe1 N2 96.70(10) 2 2 ?
N4 Fe1 N2 93.05(10) . 2 ?
N2 Fe1 N2 167.14(16) . 2 ?
N4 Fe1 N1 170.04(11) 2 2 ?
N4 Fe1 N1 88.96(10) . 2 ?
N2 Fe1 N1 90.67(10) . 2 ?
N2 Fe1 N1 81.11(10) 2 2 ?
N4 Fe1 N1 88.96(10) 2 . ?
N4 Fe1 N1 170.04(11) . . ?
N2 Fe1 N1 81.11(10) . . ?
N2 Fe1 N1 90.67(10) 2 . ?
N1 Fe1 N1 100.75(14) 2 . ?
C6 N2 C7 103.2(2) . . ?
C6 N2 Fe1 113.67(19) . . ?
C7 N2 Fe1 142.9(2) . . ?
C17 N4 Fe1 117.0(2) . . ?
C17 N4 H20 121.5 . . ?
Fe1 N4 H20 121.5 . . ?
N2 C7 C8 107.9(2) . . ?
N2 C7 C16 129.6(3) . . ?
C8 C7 C16 122.3(2) . . ?
C6 N3 C8 102.5(2) . . ?
N3 C8 C7 110.2(2) . . ?
N3 C8 C9 125.5(3) . . ?
C7 C8 C9 124.3(3) . . ?
O2 C9 C8 124.0(3) . . ?
O2 C9 C10 121.4(3) . . ?
C8 C9 C10 114.5(3) . . ?
C11 C10 C15 119.3(3) . . ?
C11 C10 C9 119.2(3) . . ?
C15 C10 C9 121.5(3) . . ?
N3 C6 N2 116.2(3) . . ?
N3 C6 C5 126.8(3) . . ?
N2 C6 C5 117.0(2) . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 C16 117.8(3) . . ?
C10 C15 C16 122.4(3) . . ?
O1 C16 C7 124.8(3) . . ?
O1 C16 C15 120.7(3) . . ?
C7 C16 C15 114.5(2) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
N4 C17 C18 128.5(3) . . ?
N4 C17 C17 112.23(18) . 2 ?
C18 C17 C17 119.26(17) . 2 ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C19 121.71(18) . 2 ?
C18 C19 H19 119.1 . . ?
C19 C19 H19 119.1 2 . ?
C20 N5 C21 121.4(3) . . ?
C20 N5 C22 122.0(3) . . ?
C21 N5 C22 116.6(3) . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C20 N5 125.5(3) . . ?
O3 C20 H23 117.2 . . ?
N5 C20 H23 117.2 . . ?

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
C1 N1 C5 C4 -2.4(4) . . . . ?
Fe1 N1 C5 C4 -174.5(2) . . . . ?
C1 N1 C5 C6 177.8(3) . . . . ?
Fe1 N1 C5 C6 5.7(3) . . . . ?
N4 Fe1 N4 C17 -0.04(17) 2 . . . ?
N2 Fe1 N4 C17 92.0(2) . . . . ?
N2 Fe1 N4 C17 -96.4(2) 2 . . . ?
N1 Fe1 N4 C17 -177.4(2) 2 . . . ?
C6 N2 C7 C8 0.6(3) . . . . ?
Fe1 N2 C7 C8 -172.8(2) . . . . ?
C6 N2 C7 C16 -174.2(3) . . . . ?
Fe1 N2 C7 C16 12.4(6) . . . . ?
C6 N3 C8 C7 0.0(3) . . . . ?
C6 N3 C8 C9 -179.7(3) . . . . ?
N2 C7 C8 N3 -0.4(4) . . . . ?
C16 C7 C8 N3 174.9(3) . . . . ?
N2 C7 C8 C9 179.2(3) . . . . ?
C16 C7 C8 C9 -5.5(5) . . . . ?
N3 C8 C9 O2 3.4(5) . . . . ?
C7 C8 C9 O2 -176.2(3) . . . . ?
N3 C8 C9 C10 -178.4(3) . . . . ?
C7 C8 C9 C10 2.1(4) . . . . ?
O2 C9 C10 C11 -2.1(5) . . . . ?
C8 C9 C10 C11 179.6(3) . . . . ?
O2 C9 C10 C15 176.4(3) . . . . ?
C8 C9 C10 C15 -1.9(4) . . . . ?
C8 N3 C6 N2 0.5(3) . . . . ?
C8 N3 C6 C5 -179.7(3) . . . . ?
C7 N2 C6 N3 -0.7(3) . . . . ?
Fe1 N2 C6 N3 175.0(2) . . . . ?
C7 N2 C6 C5 179.5(3) . . . . ?
Fe1 N2 C6 C5 -4.9(3) . . . . ?
N1 C5 C6 N3 179.6(3) . . . . ?
C4 C5 C6 N3 -0.2(5) . . . . ?
N1 C5 C6 N2 -0.6(4) . . . . ?
C4 C5 C6 N2 179.6(3) . . . . ?
C11 C10 C15 C14 1.4(5) . . . . ?
C9 C10 C15 C14 -177.2(3) . . . . ?
C11 C10 C15 C16 -176.3(3) . . . . ?
C9 C10 C15 C16 5.1(5) . . . . ?
N2 C7 C16 O1 4.3(5) . . . . ?
C8 C7 C16 O1 -169.9(3) . . . . ?
N2 C7 C16 C15 -178.0(3) . . . . ?
C8 C7 C16 C15 7.9(4) . . . . ?
C14 C15 C16 O1 -7.7(4) . . . . ?
C10 C15 C16 O1 170.1(3) . . . . ?
C14 C15 C16 C7 174.4(3) . . . . ?
C10 C15 C16 C7 -7.8(4) . . . . ?
C10 C15 C14 C13 -2.3(5) . . . . ?
C16 C15 C14 C13 175.6(3) . . . . ?
C15 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C12 178.3(3) . . . . ?
C15 C14 C13 C12 2.0(5) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
C5 N1 C1 C2 1.3(5) . . . . ?
Fe1 N1 C1 C2 172.2(2) . . . . ?
C3 C2 C1 N1 0.4(5) . . . . ?
N1 C5 C4 C3 1.7(5) . . . . ?
C6 C5 C4 C3 -178.5(3) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
Fe1 N4 C17 C18 -178.9(3) . . . . ?
Fe1 N4 C17 C17 0.1(4) . . . 2 ?
N4 C17 C18 C19 -180.0(3) . . . . ?
C17 C17 C18 C19 1.1(5) 2 . . . ?
C17 C18 C19 C19 0.6(6) . . . 2 ?
C21 N5 C20 O3 -1.5(5) . . . . ?
C22 N5 C20 O3 178.2(3) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Comp4
_database_code_depnum_ccdc_archive 'CCDC 1956641'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H18 Fe N10 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H32 Fe N12 O6'
_chemical_formula_weight         856.64

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'
Fe Fe 0.3463 0.8444 '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                   11.6257(11)
_cell_length_b                   13.6920(12)
_cell_length_c                   13.7914(12)
_cell_angle_alpha                106.5717(12)
_cell_angle_beta                 111.1607(11)
_cell_angle_gamma                94.9087(12)
_cell_volume                     1918.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4228
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.86

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            11328
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8506
_reflns_number_gt                7144
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1000P)²] 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         8506
_refine_ls_number_parameters     583
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      115.766
_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 0.80709(3) 0.77225(2) 0.54358(3) 0.00970(13) Uani 1 1 d . . . . .
O2 O 1.13346(17) 1.24809(14) 0.73614(15) 0.0176(4) Uani 1 1 d . . . . .
N7 N 0.66089(19) 0.81118(16) 0.55538(17) 0.0126(4) Uani 1 1 d . . . . .
H7 H 0.640600 0.807829 0.610129 0.015 Uiso 1 1 calc R U . . .
N2 N 0.91550(19) 0.91214(16) 0.61969(16) 0.0108(4) Uani 1 1 d . . . . .
N4 N 0.86588(19) 0.73860(15) 0.68389(16) 0.0116(4) Uani 1 1 d . . . . .
O4 O 0.48355(19) 0.29285(15) 0.35893(16) 0.0224(4) Uani 1 1 d . . . . .
N5 N 0.72158(19) 0.62321(15) 0.48189(16) 0.0121(4) Uani 1 1 d . . . . .
O1 O 0.75291(17) 0.99141(14) 0.73823(15) 0.0166(4) Uani 1 1 d . . . . .
C8 C 1.0148(2) 1.07703(19) 0.67829(19) 0.0115(5) Uani 1 1 d . . . . .
C15 C 0.8532(2) 1.16486(19) 0.77685(19) 0.0133(5) Uani 1 1 d . . . . .
C16 C 0.8308(2) 1.04850(19) 0.72740(19) 0.0117(5) Uani 1 1 d . . . . .
C4 C 1.1607(2) 0.8201(2) 0.5279(2) 0.0165(5) Uani 1 1 d . . . . .
H4 H 1.222589 0.880993 0.549314 0.020 Uiso 1 1 calc R U . . .
C6 C 1.0215(2) 0.92325(18) 0.59909(19) 0.0111(5) Uani 1 1 d . . . . .
C7 C 0.9113(2) 1.01192(18) 0.67119(19) 0.0108(5) Uani 1 1 d . . . . .
C12 C 0.8861(3) 1.3804(2) 0.8681(2) 0.0184(5) Uani 1 1 d . . . . .
H12 H 0.897061 1.453790 0.899386 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9538(2) 1.23184(19) 0.77889(19) 0.0131(5) Uani 1 1 d . . . . .
C5 C 1.0509(2) 0.82643(19) 0.54539(19) 0.0129(5) Uani 1 1 d . . . . .
C9 C 1.0435(2) 1.18971(19) 0.73088(19) 0.0127(5) Uani 1 1 d . . . . .
C11 C 0.9700(3) 1.3394(2) 0.8255(2) 0.0161(5) Uani 1 1 d . . . . .
H11 H 1.038532 1.384691 0.828179 0.019 Uiso 1 1 calc R U . . .
C1 C 0.9764(2) 0.6481(2) 0.4645(2) 0.0170(5) Uani 1 1 d . . . . .
H1 H 0.912294 0.588204 0.440974 0.020 Uiso 1 1 calc R U . . .
C2 C 1.0841(3) 0.6358(2) 0.4453(2) 0.0198(6) Uani 1 1 d . . . . .
H2 H 1.093390 0.568392 0.409638 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7708(3) 1.2074(2) 0.8210(2) 0.0181(5) Uani 1 1 d . . . . .
H14 H 0.703628 1.162605 0.820847 0.022 Uiso 1 1 calc R U . . .
C3 C 1.1773(3) 0.7213(2) 0.4778(2) 0.0204(6) Uani 1 1 d . . . . .
H3 H 1.252338 0.713513 0.466420 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7861(3) 1.3142(2) 0.8649(2) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.728100 1.342557 0.892996 0.026 Uiso 1 1 calc R U . . .
N1 N 0.95959(19) 0.74188(16) 0.51523(16) 0.0119(4) Uani 1 1 d . . . . .
N3 N 1.08602(19) 1.02044(16) 0.63313(16) 0.0119(4) Uani 1 1 d . . . . .
C24 C 0.6022(2) 0.46389(19) 0.4153(2) 0.0132(5) Uani 1 1 d . . . . .
C22 C 0.7365(2) 0.57762(18) 0.5599(2) 0.0118(5) Uani 1 1 d . . . . .
C23 C 0.6339(2) 0.54942(19) 0.3876(2) 0.0127(5) Uani 1 1 d . . . . .
C32 C 0.5804(3) 0.5524(2) 0.2753(2) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.9445(2) 0.8036(2) 0.7857(2) 0.0167(5) Uani 1 1 d . . . . .
H17 H 0.973944 0.874100 0.795440 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4440(2) 0.3741(2) 0.2221(2) 0.0175(5) Uani 1 1 d . . . . .
C21 C 0.8231(2) 0.63881(19) 0.6722(2) 0.0132(5) Uani 1 1 d . . . . .
C31 C 0.4790(2) 0.4593(2) 0.1931(2) 0.0172(5) Uani 1 1 d . . . . .
C18 C 0.9836(3) 0.7708(2) 0.8764(2) 0.0198(6) Uani 1 1 d . . . . .
H18 H 1.038923 0.818303 0.947221 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5082(2) 0.3698(2) 0.3360(2) 0.0170(5) Uani 1 1 d . . . . .
C20 C 0.8594(3) 0.6012(2) 0.7596(2) 0.0185(5) Uani 1 1 d . . . . .
H20 H 0.828350 0.530722 0.748544 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3462(3) 0.2907(2) 0.1418(2) 0.0220(6) Uani 1 1 d . . . . .
H27 H 0.321009 0.233223 0.160590 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9415(3) 0.6682(2) 0.8630(2) 0.0219(6) Uani 1 1 d . . . . .
H19 H 0.968604 0.644123 0.924168 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4182(3) 0.4580(2) 0.0853(2) 0.0253(6) Uani 1 1 d . . . . .
H30 H 0.442416 0.514833 0.065284 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2863(3) 0.2919(2) 0.0353(2) 0.0266(6) Uani 1 1 d . . . . .
H28 H 0.219824 0.235396 -0.018455 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3224(3) 0.3743(2) 0.0066(2) 0.0278(7) Uani 1 1 d . . . . .
H29 H 0.281806 0.373948 -0.066990 0.033 Uiso 1 1 calc R U . . .
N6 N 0.6683(2) 0.48135(16) 0.52503(17) 0.0140(4) Uani 1 1 d . . . . .
O3 O 0.6146(2) 0.62194(16) 0.24634(16) 0.0329(6) Uani 1 1 d . . . . .
N8 N 0.74304(19) 0.80475(15) 0.41395(16) 0.0120(4) Uani 1 1 d . . . . .
H8 H 0.779657 0.794997 0.367159 0.014 Uiso 1 1 calc R U . . .
C34 C 0.5910(2) 0.84340(19) 0.4784(2) 0.0133(5) Uani 1 1 d . . . . .
C35 C 0.6420(2) 0.8423(2) 0.3968(2) 0.0153(5) Uani 1 1 d . . . . .
C33 C 0.4752(2) 0.8747(2) 0.4740(2) 0.0178(5) Uani 1 1 d . . . . .
C36 C 0.5836(3) 0.8744(3) 0.3035(2) 0.0256(7) Uani 1 1 d . . . . .
N9 N 0.3825(2) 0.9010(2) 0.4691(2) 0.0245(5) Uani 1 1 d . . . . .
N10 N 0.5370(3) 0.8993(3) 0.2289(3) 0.0503(10) Uani 1 1 d . . . . .
N11 N 1.2684(2) 1.02929(18) 0.99137(18) 0.0194(5) Uani 1 1 d . . . . .
C37 C 1.1571(3) 1.0376(2) 0.9969(2) 0.0183(5) Uani 1 1 d . . . . .
H45 H 1.149097 1.035303 1.062436 0.022 Uiso 1 1 calc R U . . .
C39 C 1.3775(3) 1.0267(3) 1.0839(2) 0.0253(6) Uani 1 1 d . . . . .
H39A H 1.443039 1.089245 1.109331 0.038 Uiso 1 1 calc R U . . .
H39B H 1.410185 0.964550 1.060593 0.038 Uiso 1 1 calc R U . . .
H39C H 1.352977 1.024701 1.144362 0.038 Uiso 1 1 calc R U . . .
C38 C 1.2899(3) 1.0344(3) 0.8951(2) 0.0329(7) Uani 1 1 d . . . . .
H38A H 1.210575 1.035872 0.837883 0.049 Uiso 1 1 calc R U . . .
H38B H 1.321039 0.973022 0.866213 0.049 Uiso 1 1 calc R U . . .
H38C H 1.352587 1.097648 0.916324 0.049 Uiso 1 1 calc R U . . .
O5 O 1.06471(18) 1.04794(15) 0.92500(15) 0.0223(4) Uani 1 1 d . . . . .
N12 N 1.2663(2) 1.66738(16) 0.83415(16) 0.0464(5) Uani 1 1 d D U . . .
C41 C 1.3649(3) 1.7339(2) 0.93870(18) 0.0502(6) Uani 1 1 d D U . . .
H46 H 1.329422 1.785909 0.977810 0.075 Uiso 1 1 calc R U . . .
H47 H 1.431380 1.769336 0.925031 0.075 Uiso 1 1 calc R U . . .
H48 H 1.400716 1.691475 0.983919 0.075 Uiso 1 1 calc R U . . .
C40 C 1.2028(4) 1.5801(2) 0.8274(2) 0.0464(5) Uani 0.583(4) 1 d D U P A 1
H49 H 1.139506 1.542878 0.755678 0.056 Uiso 0.583(4) 1 calc R U P A 1
O6 O 1.2088(4) 1.5375(2) 0.8943(2) 0.0473(6) Uani 0.583(4) 1 d D U P A 1
C43 C 1.2289(5) 1.7081(3) 0.7437(2) 0.0476(6) Uani 0.583(4) 1 d D U P A 1
H50 H 1.275601 1.684858 0.697699 0.071 Uiso 0.583(4) 1 calc R U P A 1
H51 H 1.247761 1.784414 0.773426 0.071 Uiso 0.583(4) 1 calc R U P A 1
H52 H 1.138206 1.682421 0.698778 0.071 Uiso 0.583(4) 1 calc R U P A 1
O7 O 1.0910(6) 1.5866(5) 0.6653(5) 0.0481(7) Uani 0.417(4) 1 d . U P A 2
C45 C 1.1788(9) 1.6535(8) 0.7320(8) 0.0470(5) Uani 0.417(4) 1 d . U P A 2
H53 H 1.190464 1.710730 0.708170 0.056 Uiso 0.417(4) 1 calc R U P A 2
C44 C 1.2286(10) 1.5585(8) 0.8497(8) 0.0464(6) Uani 0.417(4) 1 d . U P A 2
H54 H 1.206206 1.571920 0.913603 0.070 Uiso 0.417(4) 1 calc R U P A 2
H55 H 1.300414 1.523965 0.861816 0.070 Uiso 0.417(4) 1 calc R U P A 2
H56 H 1.156374 1.513520 0.783107 0.070 Uiso 0.417(4) 1 calc R U P A 2


_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 1.870(2) . ?
Fe1 N7 1.872(2) . ?
Fe1 N2 1.961(2) . ?
Fe1 N5 1.982(2) . ?
Fe1 N1 2.001(2) . ?
Fe1 N4 2.008(2) . ?
O2 C9 1.228(3) . ?
N7 C34 1.299(3) . ?
N7 H7 0.8800 . ?
N2 C7 1.362(3) . ?
N2 C6 1.367(3) . ?
N4 C17 1.349(3) . ?
N4 C21 1.357(3) . ?
O4 C25 1.224(3) . ?
N5 C22 1.358(3) . ?
N5 C23 1.366(3) . ?
O1 C16 1.224(3) . ?
C8 N3 1.371(3) . ?
C8 C7 1.391(3) . ?
C8 C9 1.455(3) . ?
C15 C14 1.392(3) . ?
C15 C10 1.410(4) . ?
C15 C16 1.501(3) . ?
C16 C7 1.453(3) . ?
C4 C5 1.387(3) . ?
C4 C3 1.397(4) . ?
C4 H4 0.9500 . ?
C6 N3 1.331(3) . ?
C6 C5 1.457(3) . ?
C12 C11 1.390(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C10 C11 1.393(3) . ?
C10 C9 1.498(3) . ?
C5 N1 1.355(3) . ?
C11 H11 0.9500 . ?
C1 N1 1.344(3) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(4) . ?
C2 H2 0.9500 . ?
C14 C13 1.383(4) . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C24 N6 1.364(3) . ?
C24 C23 1.391(3) . ?
C24 C25 1.463(3) . ?
C22 N6 1.335(3) . ?
C22 C21 1.450(3) . ?
C23 C32 1.461(3) . ?
C32 O3 1.221(3) . ?
C32 C31 1.501(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C26 C27 1.404(4) . ?
C26 C31 1.411(4) . ?
C26 C25 1.497(4) . ?
C21 C20 1.385(3) . ?
C31 C30 1.390(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C20 C19 1.381(4) . ?
C20 H20 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C30 C29 1.389(4) . ?
C30 H30 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N8 C35 1.294(3) . ?
N8 H8 0.8800 . ?
C34 C33 1.434(3) . ?
C34 C35 1.446(3) . ?
C35 C36 1.433(4) . ?
C33 N9 1.149(3) . ?
C36 N10 1.139(4) . ?
N11 C37 1.336(4) . ?
N11 C39 1.450(3) . ?
N11 C38 1.456(3) . ?
C37 O5 1.223(3) . ?
C37 H45 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N12 C40 1.3100(2) . ?
N12 C45 1.354(10) . ?
N12 C43 1.4499(2) . ?
N12 C41 1.4500(2) . ?
N12 C44 1.612(10) . ?
C41 H46 0.9800 . ?
C41 H47 0.9800 . ?
C41 H48 0.9800 . ?
C40 O6 1.2104(2) . ?
C40 H49 0.9500 . ?
C43 H50 0.9800 . ?
C43 H51 0.9800 . ?
C43 H52 0.9800 . ?
O7 C45 1.186(12) . ?
C45 H53 0.9500 . ?
C44 H54 0.9800 . ?
C44 H55 0.9800 . ?
C44 H56 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N7 81.65(9) . . ?
N8 Fe1 N2 89.21(9) . . ?
N7 Fe1 N2 96.38(9) . . ?
N8 Fe1 N5 98.40(8) . . ?
N7 Fe1 N5 90.43(9) . . ?
N2 Fe1 N5 170.47(8) . . ?
N8 Fe1 N1 90.36(8) . . ?
N7 Fe1 N1 171.59(9) . . ?
N2 Fe1 N1 80.82(8) . . ?
N5 Fe1 N1 93.34(8) . . ?
N8 Fe1 N4 176.45(8) . . ?
N7 Fe1 N4 94.83(9) . . ?
N2 Fe1 N4 91.61(8) . . ?
N5 Fe1 N4 81.14(8) . . ?
N1 Fe1 N4 93.18(8) . . ?
C34 N7 Fe1 116.42(17) . . ?
C34 N7 H7 121.8 . . ?
Fe1 N7 H7 121.8 . . ?
C7 N2 C6 103.6(2) . . ?
C7 N2 Fe1 140.47(17) . . ?
C6 N2 Fe1 114.24(15) . . ?
C17 N4 C21 118.0(2) . . ?
C17 N4 Fe1 126.82(17) . . ?
C21 N4 Fe1 115.15(16) . . ?
C22 N5 C23 103.4(2) . . ?
C22 N5 Fe1 113.58(16) . . ?
C23 N5 Fe1 142.06(17) . . ?
N3 C8 C7 111.0(2) . . ?
N3 C8 C9 125.8(2) . . ?
C7 C8 C9 123.2(2) . . ?
C14 C15 C10 119.4(2) . . ?
C14 C15 C16 118.6(2) . . ?
C10 C15 C16 122.0(2) . . ?
O1 C16 C7 124.4(2) . . ?
O1 C16 C15 121.0(2) . . ?
C7 C16 C15 114.6(2) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N3 C6 N2 116.0(2) . . ?
N3 C6 C5 128.5(2) . . ?
N2 C6 C5 115.4(2) . . ?
N2 C7 C8 107.4(2) . . ?
N2 C7 C16 128.9(2) . . ?
C8 C7 C16 122.9(2) . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C10 C15 119.7(2) . . ?
C11 C10 C9 119.0(2) . . ?
C15 C10 C9 121.2(2) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 C6 112.6(2) . . ?
C4 C5 C6 124.2(2) . . ?
O2 C9 C8 123.8(2) . . ?
O2 C9 C10 121.0(2) . . ?
C8 C9 C10 115.2(2) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N1 C1 C2 122.2(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Fe1 126.67(18) . . ?
C5 N1 Fe1 115.38(16) . . ?
C6 N3 C8 102.0(2) . . ?
N6 C24 C23 110.8(2) . . ?
N6 C24 C25 125.7(2) . . ?
C23 C24 C25 123.5(2) . . ?
N6 C22 N5 116.2(2) . . ?
N6 C22 C21 126.9(2) . . ?
N5 C22 C21 116.9(2) . . ?
N5 C23 C24 107.5(2) . . ?
N5 C23 C32 129.3(2) . . ?
C24 C23 C32 123.2(2) . . ?
O3 C32 C23 124.8(2) . . ?
O3 C32 C31 120.6(2) . . ?
C23 C32 C31 114.6(2) . . ?
N4 C17 C18 122.0(2) . . ?
N4 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C27 C26 C31 119.1(3) . . ?
C27 C26 C25 119.0(2) . . ?
C31 C26 C25 121.9(2) . . ?
N4 C21 C20 122.6(2) . . ?
N4 C21 C22 112.8(2) . . ?
C20 C21 C22 124.5(2) . . ?
C30 C31 C26 119.5(2) . . ?
C30 C31 C32 118.5(2) . . ?
C26 C31 C32 122.0(2) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O4 C25 C24 123.7(2) . . ?
O4 C25 C26 121.8(2) . . ?
C24 C25 C26 114.5(2) . . ?
C19 C20 C21 118.8(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C22 N6 C24 102.1(2) . . ?
C35 N8 Fe1 116.36(17) . . ?
C35 N8 H8 121.8 . . ?
Fe1 N8 H8 121.8 . . ?
N7 C34 C33 123.7(2) . . ?
N7 C34 C35 112.5(2) . . ?
C33 C34 C35 123.9(2) . . ?
N8 C35 C36 123.2(2) . . ?
N8 C35 C34 112.9(2) . . ?
C36 C35 C34 123.8(2) . . ?
N9 C33 C34 178.5(3) . . ?
N10 C36 C35 179.6(4) . . ?
C37 N11 C39 122.6(2) . . ?
C37 N11 C38 120.9(2) . . ?
C39 N11 C38 116.2(2) . . ?
O5 C37 N11 125.6(3) . . ?
O5 C37 H45 117.2 . . ?
N11 C37 H45 117.2 . . ?
N11 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N11 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 N12 C43 121.60(3) . . ?
C40 N12 C41 120.22(9) . . ?
C45 N12 C41 150.9(5) . . ?
C43 N12 C41 117.56(3) . . ?
C45 N12 C44 101.6(6) . . ?
C41 N12 C44 106.8(4) . . ?
N12 C41 H46 109.5 . . ?
N12 C41 H47 109.5 . . ?
H46 C41 H47 109.5 . . ?
N12 C41 H48 109.5 . . ?
H46 C41 H48 109.5 . . ?
H47 C41 H48 109.5 . . ?
O6 C40 N12 132.77(4) . . ?
O6 C40 H49 113.6 . . ?
N12 C40 H49 113.6 . . ?
N12 C43 H50 109.5 . . ?
N12 C43 H51 109.5 . . ?
H50 C43 H51 109.5 . . ?
N12 C43 H52 109.5 . . ?
H50 C43 H52 109.5 . . ?
H51 C43 H52 109.5 . . ?
O7 C45 N12 135.1(10) . . ?
O7 C45 H53 112.5 . . ?
N12 C45 H53 112.5 . . ?
N12 C44 H54 109.5 . . ?
N12 C44 H55 109.5 . . ?
H54 C44 H55 109.5 . . ?
N12 C44 H56 109.5 . . ?
H54 C44 H56 109.5 . . ?
H55 C44 H56 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
N8 Fe1 N7 C34 -2.23(18) . . . . ?
N2 Fe1 N7 C34 86.03(19) . . . . ?
N5 Fe1 N7 C34 -100.66(19) . . . . ?
N4 Fe1 N7 C34 178.20(19) . . . . ?
C14 C15 C16 O1 -9.6(4) . . . . ?
C10 C15 C16 O1 171.1(2) . . . . ?
C14 C15 C16 C7 172.6(2) . . . . ?
C10 C15 C16 C7 -6.8(3) . . . . ?
C7 N2 C6 N3 0.5(3) . . . . ?
Fe1 N2 C6 N3 168.77(16) . . . . ?
C7 N2 C6 C5 178.75(19) . . . . ?
Fe1 N2 C6 C5 -12.9(3) . . . . ?
C6 N2 C7 C8 0.1(2) . . . . ?
Fe1 N2 C7 C8 -163.0(2) . . . . ?
C6 N2 C7 C16 -169.8(2) . . . . ?
Fe1 N2 C7 C16 27.1(4) . . . . ?
N3 C8 C7 N2 -0.6(3) . . . . ?
C9 C8 C7 N2 -178.5(2) . . . . ?
N3 C8 C7 C16 170.0(2) . . . . ?
C9 C8 C7 C16 -7.9(4) . . . . ?
O1 C16 C7 N2 1.3(4) . . . . ?
C15 C16 C7 N2 179.1(2) . . . . ?
O1 C16 C7 C8 -167.2(2) . . . . ?
C15 C16 C7 C8 10.6(3) . . . . ?
C14 C15 C10 C11 0.4(4) . . . . ?
C16 C15 C10 C11 179.8(2) . . . . ?
C14 C15 C10 C9 -179.1(2) . . . . ?
C16 C15 C10 C9 0.3(4) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
N3 C6 C5 N1 -175.8(2) . . . . ?
N2 C6 C5 N1 6.2(3) . . . . ?
N3 C6 C5 C4 5.1(4) . . . . ?
N2 C6 C5 C4 -173.0(2) . . . . ?
N3 C8 C9 O2 3.6(4) . . . . ?
C7 C8 C9 O2 -178.8(2) . . . . ?
N3 C8 C9 C10 -176.9(2) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C11 C10 C9 O2 3.0(4) . . . . ?
C15 C10 C9 O2 -177.5(2) . . . . ?
C11 C10 C9 C8 -176.5(2) . . . . ?
C15 C10 C9 C8 3.0(3) . . . . ?
C13 C12 C11 C10 0.4(4) . . . . ?
C15 C10 C11 C12 -1.1(4) . . . . ?
C9 C10 C11 C12 178.4(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C10 C15 C14 C13 1.0(4) . . . . ?
C16 C15 C14 C13 -178.4(2) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C5 C4 C3 C2 1.9(4) . . . . ?
C15 C14 C13 C12 -1.7(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C2 C1 N1 C5 1.7(4) . . . . ?
C2 C1 N1 Fe1 177.58(19) . . . . ?
C4 C5 N1 C1 -1.1(4) . . . . ?
C6 C5 N1 C1 179.8(2) . . . . ?
C4 C5 N1 Fe1 -177.45(19) . . . . ?
C6 C5 N1 Fe1 3.4(3) . . . . ?
N2 C6 N3 C8 -0.8(3) . . . . ?
C5 C6 N3 C8 -178.8(2) . . . . ?
C7 C8 N3 C6 0.8(2) . . . . ?
C9 C8 N3 C6 178.7(2) . . . . ?
C23 N5 C22 N6 0.7(3) . . . . ?
Fe1 N5 C22 N6 171.84(16) . . . . ?
C23 N5 C22 C21 -178.4(2) . . . . ?
Fe1 N5 C22 C21 -7.3(3) . . . . ?
C22 N5 C23 C24 -0.2(3) . . . . ?
Fe1 N5 C23 C24 -166.9(2) . . . . ?
C22 N5 C23 C32 -179.0(2) . . . . ?
Fe1 N5 C23 C32 14.3(4) . . . . ?
N6 C24 C23 N5 -0.3(3) . . . . ?
C25 C24 C23 N5 178.5(2) . . . . ?
N6 C24 C23 C32 178.6(2) . . . . ?
C25 C24 C23 C32 -2.7(4) . . . . ?
N5 C23 C32 O3 5.7(5) . . . . ?
C24 C23 C32 O3 -172.9(3) . . . . ?
N5 C23 C32 C31 -176.1(2) . . . . ?
C24 C23 C32 C31 5.3(4) . . . . ?
C21 N4 C17 C18 1.2(4) . . . . ?
Fe1 N4 C17 C18 -176.99(19) . . . . ?
C17 N4 C21 C20 -1.6(4) . . . . ?
Fe1 N4 C21 C20 176.82(19) . . . . ?
C17 N4 C21 C22 178.2(2) . . . . ?
Fe1 N4 C21 C22 -3.4(3) . . . . ?
N6 C22 C21 N4 -172.0(2) . . . . ?
N5 C22 C21 N4 7.0(3) . . . . ?
N6 C22 C21 C20 7.8(4) . . . . ?
N5 C22 C21 C20 -173.2(2) . . . . ?
C27 C26 C31 C30 -1.5(4) . . . . ?
C25 C26 C31 C30 178.4(2) . . . . ?
C27 C26 C31 C32 178.4(2) . . . . ?
C25 C26 C31 C32 -1.7(4) . . . . ?
O3 C32 C31 C30 -4.9(4) . . . . ?
C23 C32 C31 C30 176.8(2) . . . . ?
O3 C32 C31 C26 175.2(3) . . . . ?
C23 C32 C31 C26 -3.1(4) . . . . ?
N4 C17 C18 C19 0.1(4) . . . . ?
N6 C24 C25 O4 -4.3(4) . . . . ?
C23 C24 C25 O4 177.1(2) . . . . ?
N6 C24 C25 C26 176.3(2) . . . . ?
C23 C24 C25 C26 -2.3(3) . . . . ?
C27 C26 C25 O4 4.9(4) . . . . ?
C31 C26 C25 O4 -175.0(2) . . . . ?
C27 C26 C25 C24 -175.7(2) . . . . ?
C31 C26 C25 C24 4.4(4) . . . . ?
N4 C21 C20 C19 0.6(4) . . . . ?
C22 C21 C20 C19 -179.2(2) . . . . ?
C31 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C28 -179.1(2) . . . . ?
C21 C20 C19 C18 0.8(4) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C26 C31 C30 C29 0.9(4) . . . . ?
C32 C31 C30 C29 -179.0(3) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C31 C30 C29 C28 0.4(5) . . . . ?
N5 C22 N6 C24 -0.9(3) . . . . ?
C21 C22 N6 C24 178.1(2) . . . . ?
C23 C24 N6 C22 0.7(3) . . . . ?
C25 C24 N6 C22 -178.0(2) . . . . ?
N7 Fe1 N8 C35 4.20(19) . . . . ?
N2 Fe1 N8 C35 -92.36(19) . . . . ?
N5 Fe1 N8 C35 93.40(19) . . . . ?
N1 Fe1 N8 C35 -173.17(19) . . . . ?
Fe1 N7 C34 C33 179.1(2) . . . . ?
Fe1 N7 C34 C35 0.1(3) . . . . ?
Fe1 N8 C35 C36 177.8(2) . . . . ?
Fe1 N8 C35 C34 -5.2(3) . . . . ?
N7 C34 C35 N8 3.2(3) . . . . ?
C33 C34 C35 N8 -175.7(2) . . . . ?
N7 C34 C35 C36 -179.8(3) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C39 N11 C37 O5 174.2(3) . . . . ?
C38 N11 C37 O5 1.4(4) . . . . ?
C43 N12 C40 O6 -171.7(6) . . . . ?
C41 N12 C40 O6 -1.0(9) . . . . ?
C41 N12 C45 O7 -164.7(7) . . . . ?
C44 N12 C45 O7 2.9(13) . . . . ?

_refine_diff_density_max         1.828
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_Comp6
_database_code_depnum_ccdc_archive 'CCDC 1956643'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H22 Fe N9 O6, B F4 '
_chemical_formula_sum            'C48 H22 B F4 Fe N9 O6'
_chemical_formula_weight         963.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   9.260(7)
_cell_length_b                   32.13(3)
_cell_length_c                   18.517(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.237(9)
_cell_angle_gamma                90
_cell_volume                     5362(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1418
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.12

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.346
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            14165
_diffrn_reflns_av_unetI/netI     0.2321
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.268
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6036
_reflns_number_gt                2076
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1493P)²] 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         6036
_refine_ls_number_parameters     408
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2905
_refine_ls_wR_factor_gt          0.2502
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_restrained_S_all      0.873
_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 0.500000 0.36206(4) 0.250000 0.0411(4) Uani 1 2 d S T P . .
N1 N 0.6743(5) 0.36190(15) 0.1861(2) 0.0353(12) Uani 1 1 d D . . . .
N2 N 0.4316(6) 0.41054(15) 0.1666(2) 0.0379(13) Uani 1 1 d D . . . .
N3 N 0.4967(6) 0.45125(14) 0.0838(2) 0.0398(13) Uani 1 1 d D . . . .
H17 H 0.548005 0.461701 0.053568 0.048 Uiso 1 1 calc R U . . .
O1 O 0.1475(5) 0.42362(13) 0.2136(3) 0.0562(13) Uani 1 1 d D . . . .
O2 O 0.3305(5) 0.52518(13) 0.0189(2) 0.0579(14) Uani 1 1 d D . . . .
C1 C 0.7899(8) 0.3357(2) 0.1940(3) 0.0492(18) Uani 1 1 d D . . . .
H1 H 0.796618 0.313777 0.229062 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8995(7) 0.3383(2) 0.1549(4) 0.0543(19) Uani 1 1 d D . . . .
H2 H 0.980855 0.319485 0.163556 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8854(8) 0.3694(2) 0.1026(4) 0.0542(19) Uani 1 1 d D . . . .
H3 H 0.956455 0.371840 0.073132 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7710(7) 0.3963(2) 0.0931(3) 0.0468(17) Uani 1 1 d D . . . .
H4 H 0.762534 0.418194 0.057971 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6650(7) 0.39165(18) 0.1354(3) 0.0369(15) Uani 1 1 d D . . . .
C6 C 0.5353(7) 0.41804(17) 0.1289(3) 0.0362(15) Uani 1 1 d D . . . .
C7 C 0.3275(7) 0.44064(17) 0.1459(3) 0.0330(14) Uani 1 1 d D . . . .
C8 C 0.1886(7) 0.44669(18) 0.1691(3) 0.0376(15) Uani 1 1 d D . . . .
C9 C 0.0970(7) 0.48367(18) 0.1361(3) 0.0406(16) Uani 1 1 d D . . . .
C10 C -0.0380(7) 0.4905(2) 0.1548(3) 0.0463(17) Uani 1 1 d D . . . .
H5 H -0.073395 0.471540 0.186194 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1212(8) 0.5256(2) 0.1265(4) 0.0550(19) Uani 1 1 d D . . . .
H6 H -0.212169 0.531150 0.140163 0.066 Uiso 1 1 calc R U . . .
C12 C -0.0727(8) 0.55198(19) 0.0796(4) 0.0528(19) Uani 1 1 d D . . . .
H7 H -0.131561 0.575391 0.060110 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0624(8) 0.5453(2) 0.0594(3) 0.0536(19) Uani 1 1 d D . . . .
H8 H 0.095607 0.564139 0.027124 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1461(8) 0.51107(18) 0.0868(3) 0.0434(17) Uani 1 1 d D . . . .
C15 C 0.2832(8) 0.50299(18) 0.0622(3) 0.0449(17) Uani 1 1 d D . . . .
C16 C 0.3639(7) 0.46566(18) 0.0936(3) 0.0379(16) Uani 1 1 d D . . . .
N4 N 0.603(3) 0.3112(5) 0.3143(13) 0.074(3) Uani 0.5 1 d D U P . .
N5 N 0.396(3) 0.3069(5) 0.1855(12) 0.073(2) Uani 0.5 1 d D U P . .
N6 N 0.3904(18) 0.2361(4) 0.1811(10) 0.084(3) Uani 0.5 1 d D U P . .
O3 O 0.2033(12) 0.3561(3) 0.0678(6) 0.085(2) Uani 0.5 1 d D U P . .
O4 O 0.1693(16) 0.1891(3) 0.0743(8) 0.116(3) Uani 0.5 1 d D U P . .
C17 C 0.705(2) 0.3161(4) 0.3795(9) 0.079(3) Uani 0.5 1 d D U P . .
C18 C 0.7781(19) 0.2837(4) 0.4206(9) 0.085(3) Uani 0.5 1 d D U P . .
C19 C 0.739(3) 0.2436(5) 0.3941(10) 0.089(3) Uani 0.5 1 d D U P . .
C20 C 0.654(2) 0.2387(5) 0.3254(12) 0.086(3) Uani 0.5 1 d D U P . .
C21 C 0.569(3) 0.2728(5) 0.2890(14) 0.078(2) Uani 0.5 1 d D U P . .
C22 C 0.455(3) 0.2712(5) 0.2191(13) 0.078(2) Uani 0.5 1 d D U P . .
C23 C 0.2861(17) 0.2935(4) 0.1263(8) 0.080(2) Uani 0.5 1 d D U P . .
C24 C 0.1930(17) 0.3184(4) 0.0679(8) 0.085(2) Uani 0.5 1 d D U P . .
C25 C 0.0693(17) 0.2964(4) 0.0109(8) 0.092(2) Uani 0.5 1 d D U P . .
C26 C -0.0222(17) 0.3228(5) -0.0477(8) 0.096(3) Uani 0.5 1 d D U P . .
H13 H -0.008857 0.351833 -0.053732 0.115 Uiso 0.5 1 calc R U P . .
C27 C -0.1305(19) 0.2985(5) -0.0924(9) 0.103(3) Uani 0.5 1 d D U P . .
H14 H -0.193357 0.311085 -0.134475 0.123 Uiso 0.5 1 calc R U P . .
C28 C -0.152(2) 0.2568(5) -0.0793(10) 0.104(3) Uani 0.5 1 d D U P . .
H15 H -0.241833 0.245230 -0.107328 0.125 Uiso 0.5 1 calc R U P . .
C29 C -0.0629(18) 0.2299(5) -0.0316(9) 0.099(3) Uani 0.5 1 d D U P . .
H16 H -0.078122 0.200722 -0.029968 0.118 Uiso 0.5 1 calc R U P . .
C30 C 0.0571(17) 0.2523(4) 0.0155(8) 0.096(2) Uani 0.5 1 d D U P . .
C31 C 0.1610(18) 0.2272(4) 0.0706(8) 0.093(2) Uani 0.5 1 d D U P . .
C32 C 0.273(2) 0.2513(4) 0.1257(9) 0.086(2) Uani 0.5 1 d D U P . .
B1 B 0.500000 0.5259(4) 0.250000 0.088(5) Uani 1 2 d DS T P . .
F1 F 0.6068(5) 0.50161(15) 0.2299(2) 0.0776(14) Uani 1 1 d D . . . .
F2 F 0.4316(7) 0.55091(15) 0.1898(3) 0.130(2) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.116(17) 2_655 ?
Fe1 N4 2.116(17) . ?
Fe1 N2 2.182(5) 2_655 ?
Fe1 N2 2.182(5) . ?
Fe1 N1 2.209(4) 2_655 ?
Fe1 N1 2.209(4) . ?
Fe1 N5 2.229(14) . ?
Fe1 N5 2.229(14) 2_655 ?
N1 C5 1.329(7) . ?
N1 C1 1.344(8) . ?
N2 C6 1.332(7) . ?
N2 C7 1.357(7) . ?
N3 C6 1.351(7) . ?
N3 C16 1.364(7) . ?
N3 H17 0.8800 . ?
O1 C8 1.232(6) . ?
O2 C15 1.227(6) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.347(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.453(8) . ?
C7 C16 1.359(7) . ?
C7 C8 1.459(8) . ?
C8 C9 1.505(8) . ?
C9 C10 1.389(8) . ?
C9 C14 1.416(7) . ?
C10 C11 1.400(9) . ?
C10 H5 0.9500 . ?
C11 C12 1.361(8) . ?
C11 H6 0.9500 . ?
C12 C13 1.402(9) . ?
C12 H7 0.9500 . ?
C13 C14 1.373(8) . ?
C13 H8 0.9500 . ?
C14 C15 1.467(8) . ?
C15 C16 1.462(8) . ?
N4 N5 0.14(3) 2_655 ?
N4 C21 1.331(15) . ?
N4 C17 1.364(16) . ?
N4 C23 1.44(2) 2_655 ?
N4 C22 1.47(3) 2_655 ?
N5 C21 1.21(3) 2_655 ?
N5 C22 1.359(15) . ?
N5 C17 1.38(2) 2_655 ?
N5 C23 1.382(16) . ?
N6 C20 0.41(3) 2_655 ?
N6 C21 1.32(2) 2_655 ?
N6 C22 1.388(15) . ?
N6 C32 1.403(16) . ?
N6 C19 1.63(3) 2_655 ?
O3 C24 1.214(13) . ?
O3 C17 1.715(19) 2_655 ?
O4 C31 1.228(13) . ?
C17 C23 0.738(17) 2_655 ?
C17 C24 1.19(2) 2_655 ?
C17 C18 1.370(16) . ?
C18 C23 0.98(2) 2_655 ?
C18 C24 1.154(19) 2_655 ?
C18 C32 1.36(2) 2_655 ?
C18 C19 1.398(16) . ?
C18 C25 1.72(2) 2_655 ?
C18 C31 1.90(2) 2_655 ?
C18 C30 1.98(2) 2_655 ?
C19 C32 0.43(2) 2_655 ?
C19 C31 1.14(2) 2_655 ?
C19 C20 1.343(17) . ?
C19 C23 1.65(2) 2_655 ?
C20 C32 1.08(3) 2_655 ?
C20 C21 1.421(16) . ?
C20 C22 1.55(3) 2_655 ?
C20 C23 2.00(2) 2_655 ?
C21 C22 0.25(4) 2_655 ?
C21 C22 1.474(13) . ?
C21 C21 1.70(3) 2_655 ?
C21 C23 1.93(2) 2_655 ?
C21 C32 2.01(2) 2_655 ?
C22 C22 1.25(3) 2_655 ?
C23 C32 1.362(15) . ?
C23 C24 1.458(15) . ?
C24 C25 1.540(15) . ?
C25 C30 1.425(14) . ?
C25 C26 1.481(16) . ?
C26 C27 1.387(15) . ?
C26 H13 0.9500 . ?
C27 C28 1.381(16) . ?
C27 H14 0.9500 . ?
C28 C29 1.369(17) . ?
C28 H15 0.9500 . ?
C29 C30 1.439(15) . ?
C29 H16 0.9500 . ?
C30 C31 1.473(16) . ?
C31 C32 1.492(16) . ?
B1 F1 1.376(8) 2_655 ?
B1 F1 1.376(8) . ?
B1 F2 1.403(8) 2_655 ?
B1 F2 1.403(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N4 78.8(8) 2_655 . ?
N4 Fe1 N2 165.9(10) 2_655 2_655 ?
N4 Fe1 N2 97.7(5) . 2_655 ?
N4 Fe1 N2 97.6(5) 2_655 . ?
N4 Fe1 N2 165.9(10) . . ?
N2 Fe1 N2 88.9(3) 2_655 . ?
N4 Fe1 N1 90.6(11) 2_655 2_655 ?
N4 Fe1 N1 89.2(11) . 2_655 ?
N2 Fe1 N1 75.66(18) 2_655 2_655 ?
N2 Fe1 N1 104.54(18) . 2_655 ?
N4 Fe1 N1 89.2(11) 2_655 . ?
N4 Fe1 N1 90.6(11) . . ?
N2 Fe1 N1 104.54(18) 2_655 . ?
N2 Fe1 N1 75.66(18) . . ?
N1 Fe1 N1 179.7(2) 2_655 . ?
N4 Fe1 N5 2.1(8) 2_655 . ?
N4 Fe1 N5 76.7(4) . . ?
N2 Fe1 N5 165.1(9) 2_655 . ?
N2 Fe1 N5 99.7(5) . . ?
N1 Fe1 N5 90.3(9) 2_655 . ?
N1 Fe1 N5 89.5(9) . . ?
N4 Fe1 N5 76.7(4) 2_655 2_655 ?
N4 Fe1 N5 2.1(8) . 2_655 ?
N2 Fe1 N5 99.7(5) 2_655 2_655 ?
N2 Fe1 N5 165.1(9) . 2_655 ?
N1 Fe1 N5 89.5(9) 2_655 2_655 ?
N1 Fe1 N5 90.3(9) . 2_655 ?
N5 Fe1 N5 74.6(8) . 2_655 ?
C5 N1 C1 116.6(5) . . ?
C5 N1 Fe1 116.1(4) . . ?
C1 N1 Fe1 127.3(4) . . ?
C6 N2 C7 105.8(4) . . ?
C6 N2 Fe1 111.9(4) . . ?
C7 N2 Fe1 141.3(4) . . ?
C6 N3 C16 107.7(4) . . ?
C6 N3 H17 126.1 . . ?
C16 N3 H17 126.1 . . ?
N1 C1 C2 124.7(6) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.2(6) . . ?
N1 C5 C6 113.4(5) . . ?
C4 C5 C6 124.4(5) . . ?
N2 C6 N3 110.3(5) . . ?
N2 C6 C5 122.2(5) . . ?
N3 C6 C5 127.5(5) . . ?
N2 C7 C16 110.3(5) . . ?
N2 C7 C8 128.9(5) . . ?
C16 C7 C8 120.6(5) . . ?
O1 C8 C7 123.0(6) . . ?
O1 C8 C9 121.0(5) . . ?
C7 C8 C9 116.0(5) . . ?
C10 C9 C14 120.2(6) . . ?
C10 C9 C8 118.6(5) . . ?
C14 C9 C8 121.2(5) . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 H5 120.5 . . ?
C11 C10 H5 120.5 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H6 119.8 . . ?
C10 C11 H6 119.8 . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H7 119.3 . . ?
C13 C12 H7 119.3 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H8 120.4 . . ?
C12 C13 H8 120.4 . . ?
C13 C14 C9 119.9(6) . . ?
C13 C14 C15 118.8(5) . . ?
C9 C14 C15 121.3(5) . . ?
O2 C15 C16 120.7(6) . . ?
O2 C15 C14 124.4(5) . . ?
C16 C15 C14 114.9(5) . . ?
C7 C16 N3 105.8(5) . . ?
C7 C16 C15 125.5(5) . . ?
N3 C16 C15 128.3(5) . . ?
N5 N4 C21 25(10) 2_655 . ?
N5 N4 C17 93(10) 2_655 . ?
C21 N4 C17 118.4(14) . . ?
N5 N4 C23 63(10) 2_655 2_655 ?
C21 N4 C23 88.3(13) . 2_655 ?
C17 N4 C23 30.4(8) . 2_655 ?
N5 N4 C22 33(10) 2_655 2_655 ?
C21 N4 C22 8.3(18) . 2_655 ?
C17 N4 C22 125.8(15) . 2_655 ?
C23 N4 C22 96.0(13) 2_655 2_655 ?
N5 N4 Fe1 144(10) 2_655 . ?
C21 N4 Fe1 118.7(11) . . ?
C17 N4 Fe1 122.8(11) . . ?
C23 N4 Fe1 152.2(13) 2_655 . ?
C22 N4 Fe1 111.4(12) 2_655 . ?
N4 N5 C21 152(10) 2_655 2_655 ?
N4 N5 C22 144(10) 2_655 . ?
C21 N5 C22 9(2) 2_655 . ?
N4 N5 C17 81(10) 2_655 2_655 ?
C21 N5 C17 127.0(17) 2_655 2_655 ?
C22 N5 C17 134.7(14) . 2_655 ?
N4 N5 C23 112(10) 2_655 . ?
C21 N5 C23 96.3(15) 2_655 . ?
C22 N5 C23 104.3(12) . . ?
C17 N5 C23 31.0(8) 2_655 . ?
N4 N5 Fe1 34(10) 2_655 . ?
C21 N5 Fe1 118.0(14) 2_655 . ?
C22 N5 Fe1 110.3(10) . . ?
C17 N5 Fe1 115.0(11) 2_655 . ?
C23 N5 Fe1 145.2(11) . . ?
C20 N6 C21 96(4) 2_655 2_655 ?
C20 N6 C22 106(5) 2_655 . ?
C21 N6 C22 10.0(17) 2_655 . ?
C20 N6 C32 32(5) 2_655 . ?
C21 N6 C32 95.4(13) 2_655 . ?
C22 N6 C32 105.2(12) . . ?
C20 N6 C19 39(5) 2_655 2_655 ?
C21 N6 C19 108.0(14) 2_655 2_655 ?
C22 N6 C19 117.4(13) . 2_655 ?
C32 N6 C19 14.1(10) . 2_655 ?
C24 O3 C17 44.0(9) . 2_655 ?
C23 C17 C24 95(2) 2_655 2_655 ?
C23 C17 N4 81(2) 2_655 . ?
C24 C17 N4 172(2) 2_655 . ?
C23 C17 C18 44.2(16) 2_655 . ?
C24 C17 C18 53.0(10) 2_655 . ?
N4 C17 C18 124.0(14) . . ?
C23 C17 N5 74.8(18) 2_655 2_655 ?
C24 C17 N5 168(2) 2_655 2_655 ?
N4 C17 N5 5.8(12) . 2_655 ?
C18 C17 N5 118.2(14) . 2_655 ?
C23 C17 O3 140(2) 2_655 2_655 ?
C24 C17 O3 45.0(8) 2_655 2_655 ?
N4 C17 O3 138.0(12) . 2_655 ?
C18 C17 O3 97.8(12) . 2_655 ?
N5 C17 O3 143.7(13) 2_655 2_655 ?
C23 C18 C24 85.6(13) 2_655 2_655 ?
C23 C18 C32 68.8(14) 2_655 2_655 ?
C24 C18 C32 152.4(17) 2_655 2_655 ?
C23 C18 C17 31.5(11) 2_655 . ?
C24 C18 C17 55.6(11) 2_655 . ?
C32 C18 C17 100.1(13) 2_655 . ?
C23 C18 C19 85.9(15) 2_655 . ?
C24 C18 C19 170.4(17) 2_655 . ?
C32 C18 C19 18.1(9) 2_655 . ?
C17 C18 C19 116.6(15) . . ?
C23 C18 C25 143.5(16) 2_655 2_655 ?
C24 C18 C25 61.2(11) 2_655 2_655 ?
C32 C18 C25 138.8(14) 2_655 2_655 ?
C17 C18 C25 116.6(12) . 2_655 ?
C19 C18 C25 125.6(14) . 2_655 ?
C23 C18 C31 119.3(15) 2_655 2_655 ?
C24 C18 C31 148.9(16) 2_655 2_655 ?
C32 C18 C31 51.3(8) 2_655 2_655 ?
C17 C18 C31 150.7(13) . 2_655 ?
C19 C18 C31 36.5(11) . 2_655 ?
C25 C18 C31 89.1(10) 2_655 2_655 ?
C23 C18 C30 156.4(17) 2_655 2_655 ?
C24 C18 C30 105.5(14) 2_655 2_655 ?
C32 C18 C30 95.3(11) 2_655 2_655 ?
C17 C18 C30 158.8(14) . 2_655 ?
C19 C18 C30 81.0(12) . 2_655 ?
C25 C18 C30 44.6(7) 2_655 2_655 ?
C31 C18 C30 44.6(6) 2_655 2_655 ?
C32 C19 C31 139(6) 2_655 2_655 ?
C32 C19 C20 45(3) 2_655 . ?
C31 C19 C20 136(2) 2_655 . ?
C32 C19 C18 76(3) 2_655 . ?
C31 C19 C18 96.5(18) 2_655 . ?
C20 C19 C18 119.3(15) . . ?
C32 C19 N6 52(4) 2_655 2_655 ?
C31 C19 N6 140.0(17) 2_655 2_655 ?
C20 C19 N6 11.1(16) . 2_655 ?
C18 C19 N6 121.1(14) . 2_655 ?
C32 C19 C23 42(3) 2_655 2_655 ?
C31 C19 C23 129.4(19) 2_655 2_655 ?
C20 C19 C23 82.9(12) . 2_655 ?
C18 C19 C23 36.5(9) . 2_655 ?
N6 C19 C23 84.9(11) 2_655 2_655 ?
N6 C20 C32 136(7) 2_655 2_655 ?
N6 C20 C19 130(7) 2_655 . ?
C32 C20 C19 16.6(11) 2_655 . ?
N6 C20 C21 67(4) 2_655 . ?
C32 C20 C21 106.4(16) 2_655 . ?
C19 C20 C21 119.9(15) . . ?
N6 C20 C22 60(4) 2_655 2_655 ?
C32 C20 C22 113.8(18) 2_655 2_655 ?
C19 C20 C22 126.4(18) . 2_655 ?
C21 C20 C22 8.2(14) . 2_655 ?
N6 C20 C23 118(5) 2_655 2_655 ?
C32 C20 C23 40.2(10) 2_655 2_655 ?
C19 C20 C23 55.2(9) . 2_655 ?
C21 C20 C23 66.4(10) . 2_655 ?
C22 C20 C23 74.0(10) 2_655 2_655 ?
C22 C21 N5 123(9) 2_655 2_655 ?
C22 C21 N6 102(7) 2_655 2_655 ?
N5 C21 N6 128.5(19) 2_655 2_655 ?
C22 C21 N4 121(9) 2_655 . ?
N5 C21 N4 2.8(13) 2_655 . ?
N6 C21 N4 131.3(17) 2_655 . ?
C22 C21 C20 117(7) 2_655 . ?
N5 C21 C20 116.5(16) 2_655 . ?
N6 C21 C20 16.5(13) 2_655 . ?
N4 C21 C20 119.3(14) . . ?
C22 C21 C22 24(10) 2_655 . ?
N5 C21 C22 116.6(19) 2_655 . ?
N6 C21 C22 114.5(17) 2_655 . ?
N4 C21 C22 113.8(16) . . ?
C20 C21 C22 126.5(16) . . ?
C22 C21 C21 22(10) 2_655 2_655 ?
N5 C21 C21 114.4(12) 2_655 2_655 ?
N6 C21 C21 116.3(11) 2_655 2_655 ?
N4 C21 C21 111.6(10) . 2_655 ?
C20 C21 C21 129.0(9) . 2_655 ?
C22 C21 C21 4(2) . 2_655 ?
C22 C21 C23 159(10) 2_655 2_655 ?
N5 C21 C23 45.3(10) 2_655 2_655 ?
N6 C21 C23 83.8(12) 2_655 2_655 ?
N4 C21 C23 48.1(9) . 2_655 ?
C20 C21 C23 71.2(10) . 2_655 ?
C22 C21 C23 161.7(16) . 2_655 ?
C21 C21 C23 159.7(7) 2_655 2_655 ?
C22 C21 C32 144(10) 2_655 2_655 ?
N5 C21 C32 85.7(13) 2_655 2_655 ?
N6 C21 C32 43.9(9) 2_655 2_655 ?
N4 C21 C32 88.5(11) . 2_655 ?
C20 C21 C32 31.0(9) . 2_655 ?
C22 C21 C32 157.5(16) . 2_655 ?
C21 C21 C32 159.9(7) 2_655 2_655 ?
C23 C21 C32 40.3(6) 2_655 2_655 ?
C21 C22 C22 152(10) 2_655 2_655 ?
C21 C22 N5 48(8) 2_655 . ?
C22 C22 N5 122.2(9) 2_655 . ?
C21 C22 N6 68(7) 2_655 . ?
C22 C22 N6 125.7(9) 2_655 . ?
N5 C22 N6 111.8(13) . . ?
C21 C22 N4 51(7) 2_655 2_655 ?
C22 C22 N4 119.0(10) 2_655 2_655 ?
N5 C22 N4 3.2(12) . 2_655 ?
N6 C22 N4 114.9(14) . 2_655 ?
C21 C22 C21 154(10) 2_655 . ?
C22 C22 C21 5(3) 2_655 . ?
N5 C22 C21 120.4(15) . . ?
N6 C22 C21 127.8(16) . . ?
N4 C22 C21 117.2(17) 2_655 . ?
C21 C22 C20 55(6) 2_655 2_655 ?
C22 C22 C20 134.5(19) 2_655 2_655 ?
N5 C22 C20 100.4(14) . 2_655 ?
N6 C22 C20 14.6(12) . 2_655 ?
N4 C22 C20 103.6(16) 2_655 2_655 ?
C21 C22 C20 137.7(18) . 2_655 ?
C17 C23 C18 104(2) 2_655 2_655 ?
C17 C23 C32 171(2) 2_655 . ?
C18 C23 C32 68.8(13) 2_655 . ?
C17 C23 N5 74.2(19) 2_655 . ?
C18 C23 N5 170(2) 2_655 . ?
C32 C23 N5 111.4(12) . . ?
C17 C23 N4 69.1(17) 2_655 2_655 ?
C18 C23 N4 169(3) 2_655 2_655 ?
C32 C23 N4 116.5(13) . 2_655 ?
N5 C23 N4 5.1(11) . 2_655 ?
C17 C23 C24 54.5(17) 2_655 . ?
C18 C23 C24 52.1(12) 2_655 . ?
C32 C23 C24 120.1(12) . . ?
N5 C23 C24 128.4(13) . . ?
N4 C23 C24 123.3(12) 2_655 . ?
C17 C23 C19 159(2) 2_655 2_655 ?
C18 C23 C19 57.6(11) 2_655 2_655 ?
C32 C23 C19 12.4(10) . 2_655 ?
N5 C23 C19 121.4(13) . 2_655 ?
N4 C23 C19 126.5(15) 2_655 2_655 ?
C24 C23 C19 109.6(12) . 2_655 ?
C17 C23 C21 112(2) 2_655 2_655 ?
C18 C23 C21 140.4(15) 2_655 2_655 ?
C32 C23 C21 73.0(10) . 2_655 ?
N5 C23 C21 38.4(10) . 2_655 ?
N4 C23 C21 43.5(8) 2_655 2_655 ?
C24 C23 C21 166.8(12) . 2_655 ?
C19 C23 C21 83.3(10) 2_655 2_655 ?
C17 C23 C20 154(2) 2_655 2_655 ?
C18 C23 C20 99.4(13) 2_655 2_655 ?
C32 C23 C20 30.8(9) . 2_655 ?
N5 C23 C20 80.7(11) . 2_655 ?
N4 C23 C20 85.9(11) 2_655 2_655 ?
C24 C23 C20 150.8(12) . 2_655 ?
C19 C23 C20 41.9(7) 2_655 2_655 ?
C21 C23 C20 42.4(6) 2_655 2_655 ?
C18 C24 C17 71.4(13) 2_655 2_655 ?
C18 C24 O3 161.3(17) 2_655 . ?
C17 C24 O3 90.9(12) 2_655 . ?
C18 C24 C23 42.3(10) 2_655 . ?
C17 C24 C23 30.3(8) 2_655 . ?
O3 C24 C23 120.9(13) . . ?
C18 C24 C25 77.8(12) 2_655 . ?
C17 C24 C25 148.8(14) 2_655 . ?
O3 C24 C25 120.2(13) . . ?
C23 C24 C25 118.5(11) . . ?
C30 C25 C26 125.0(12) . . ?
C30 C25 C24 118.1(12) . . ?
C26 C25 C24 116.7(11) . . ?
C30 C25 C18 77.5(10) . 2_655 ?
C26 C25 C18 155.9(12) . 2_655 ?
C24 C25 C18 41.0(7) . 2_655 ?
C27 C26 C25 109.1(13) . . ?
C27 C26 H13 125.4 . . ?
C25 C26 H13 125.4 . . ?
C28 C27 C26 123.7(16) . . ?
C28 C27 H14 118.1 . . ?
C26 C27 H14 118.1 . . ?
C29 C28 C27 129.4(16) . . ?
C29 C28 H15 115.3 . . ?
C27 C28 H15 115.3 . . ?
C28 C29 C30 110.1(14) . . ?
C28 C29 H16 125.0 . . ?
C30 C29 H16 125.0 . . ?
C25 C30 C29 121.4(13) . . ?
C25 C30 C31 122.6(12) . . ?
C29 C30 C31 116.0(13) . . ?
C25 C30 C18 57.9(8) . 2_655 ?
C29 C30 C18 179.2(14) . 2_655 ?
C31 C30 C18 64.8(8) . 2_655 ?
C19 C31 O4 113.4(18) 2_655 . ?
C19 C31 C30 117.6(15) 2_655 . ?
O4 C31 C30 127.5(13) . . ?
C19 C31 C32 11.0(17) 2_655 . ?
O4 C31 C32 117.0(14) . . ?
C30 C31 C32 115.4(12) . . ?
C19 C31 C18 47.0(10) 2_655 2_655 ?
O4 C31 C18 159.4(15) . 2_655 ?
C30 C31 C18 70.7(9) . 2_655 ?
C32 C31 C18 45.5(9) . 2_655 ?
C19 C32 C20 118(4) 2_655 2_655 ?
C19 C32 C23 125(4) 2_655 . ?
C20 C32 C23 109.1(15) 2_655 . ?
C19 C32 C18 86(4) 2_655 2_655 ?
C20 C32 C18 151.0(19) 2_655 2_655 ?
C23 C32 C18 42.4(9) . 2_655 ?
C19 C32 N6 114(4) 2_655 . ?
C20 C32 N6 11(2) 2_655 . ?
C23 C32 N6 106.6(11) . . ?
C18 C32 N6 145.4(16) 2_655 . ?
C19 C32 C31 30(5) 2_655 . ?
C20 C32 C31 125.8(17) 2_655 . ?
C23 C32 C31 124.8(13) . . ?
C18 C32 C31 83.2(12) 2_655 . ?
N6 C32 C31 128.4(13) . . ?
C19 C32 C21 148(6) 2_655 2_655 ?
C20 C32 C21 42.6(11) 2_655 2_655 ?
C23 C32 C21 66.6(9) . 2_655 ?
C18 C32 C21 108.4(11) 2_655 2_655 ?
N6 C32 C21 40.7(8) . 2_655 ?
C31 C32 C21 168.4(13) . 2_655 ?
F1 B1 F1 111.0(10) 2_655 . ?
F1 B1 F2 109.4(3) 2_655 2_655 ?
F1 B1 F2 108.5(3) . 2_655 ?
F1 B1 F2 108.5(3) 2_655 . ?
F1 B1 F2 109.4(3) . . ?
F2 B1 F2 110.1(10) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.7(9) . . . . ?
Fe1 N1 C1 C2 -176.8(5) . . . . ?
N1 C1 C2 C3 -2.1(10) . . . . ?
C1 C2 C3 C4 2.0(11) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
C1 N1 C5 C4 -1.3(9) . . . . ?
Fe1 N1 C5 C4 177.4(5) . . . . ?
C1 N1 C5 C6 178.5(5) . . . . ?
Fe1 N1 C5 C6 -2.8(6) . . . . ?
C3 C4 C5 N1 1.3(10) . . . . ?
C3 C4 C5 C6 -178.5(6) . . . . ?
C7 N2 C6 N3 -1.6(6) . . . . ?
Fe1 N2 C6 N3 -173.1(4) . . . . ?
C7 N2 C6 C5 -178.9(5) . . . . ?
Fe1 N2 C6 C5 9.7(7) . . . . ?
C16 N3 C6 N2 0.5(6) . . . . ?
C16 N3 C6 C5 177.5(6) . . . . ?
N1 C5 C6 N2 -4.8(8) . . . . ?
C4 C5 C6 N2 175.0(6) . . . . ?
N1 C5 C6 N3 178.5(5) . . . . ?
C4 C5 C6 N3 -1.7(10) . . . . ?
C6 N2 C7 C16 2.2(6) . . . . ?
Fe1 N2 C7 C16 169.5(5) . . . . ?
C6 N2 C7 C8 178.6(5) . . . . ?
Fe1 N2 C7 C8 -14.1(10) . . . . ?
N2 C7 C8 O1 0.4(10) . . . . ?
C16 C7 C8 O1 176.5(6) . . . . ?
N2 C7 C8 C9 179.5(6) . . . . ?
C16 C7 C8 C9 -4.5(8) . . . . ?
O1 C8 C9 C10 -2.4(9) . . . . ?
C7 C8 C9 C10 178.5(5) . . . . ?
O1 C8 C9 C14 177.9(6) . . . . ?
C7 C8 C9 C14 -1.2(8) . . . . ?
C14 C9 C10 C11 -2.6(9) . . . . ?
C8 C9 C10 C11 177.7(6) . . . . ?
C9 C10 C11 C12 2.1(10) . . . . ?
C10 C11 C12 C13 -1.3(11) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C9 -1.4(10) . . . . ?
C12 C13 C14 C15 176.6(6) . . . . ?
C10 C9 C14 C13 2.3(9) . . . . ?
C8 C9 C14 C13 -178.0(6) . . . . ?
C10 C9 C14 C15 -175.7(6) . . . . ?
C8 C9 C14 C15 4.0(9) . . . . ?
C13 C14 C15 O2 1.0(10) . . . . ?
C9 C14 C15 O2 179.0(6) . . . . ?
C13 C14 C15 C16 -179.3(6) . . . . ?
C9 C14 C15 C16 -1.3(9) . . . . ?
N2 C7 C16 N3 -2.0(7) . . . . ?
C8 C7 C16 N3 -178.7(5) . . . . ?
N2 C7 C16 C15 -175.5(6) . . . . ?
C8 C7 C16 C15 7.8(9) . . . . ?
C6 N3 C16 C7 0.9(6) . . . . ?
C6 N3 C16 C15 174.2(6) . . . . ?
O2 C15 C16 C7 175.0(6) . . . . ?
C14 C15 C16 C7 -4.7(9) . . . . ?
O2 C15 C16 N3 2.9(10) . . . . ?
C14 C15 C16 N3 -176.8(6) . . . . ?
N5 N4 C17 C23 8(30) 2_655 . . 2_655 ?
C21 N4 C17 C23 9(4) . . . 2_655 ?
C22 N4 C17 C23 13(4) 2_655 . . 2_655 ?
Fe1 N4 C17 C23 -169(3) . . . 2_655 ?
N5 N4 C17 C18 0(32) 2_655 . . . ?
C21 N4 C17 C18 1(5) . . . . ?
C23 N4 C17 C18 -8(2) 2_655 . . . ?
C22 N4 C17 C18 5(5) 2_655 . . . ?
Fe1 N4 C17 C18 -177.1(18) . . . . ?
C21 N4 C17 N5 1(28) . . . 2_655 ?
C23 N4 C17 N5 -8(30) 2_655 . . 2_655 ?
C22 N4 C17 N5 6(28) 2_655 . . 2_655 ?
Fe1 N4 C17 N5 -177(33) . . . 2_655 ?
N5 N4 C17 O3 173(29) 2_655 . . 2_655 ?
C21 N4 C17 O3 174(3) . . . 2_655 ?
C23 N4 C17 O3 165(4) 2_655 . . 2_655 ?
C22 N4 C17 O3 179(3) 2_655 . . 2_655 ?
Fe1 N4 C17 O3 -4(4) . . . 2_655 ?
C24 C17 C18 C23 -160(3) 2_655 . . 2_655 ?
N4 C17 C18 C23 11(3) . . . 2_655 ?
N5 C17 C18 C23 11(3) 2_655 . . 2_655 ?
O3 C17 C18 C23 -164(3) 2_655 . . 2_655 ?
C23 C17 C18 C24 160(3) 2_655 . . 2_655 ?
N4 C17 C18 C24 171(3) . . . 2_655 ?
N5 C17 C18 C24 171(3) 2_655 . . 2_655 ?
O3 C17 C18 C24 -4.4(12) 2_655 . . 2_655 ?
C23 C17 C18 C32 -6(3) 2_655 . . 2_655 ?
C24 C17 C18 C32 -166(2) 2_655 . . 2_655 ?
N4 C17 C18 C32 5(3) . . . 2_655 ?
N5 C17 C18 C32 5(3) 2_655 . . 2_655 ?
O3 C17 C18 C32 -170.2(14) 2_655 . . 2_655 ?
C23 C17 C18 C19 -14(3) 2_655 . . . ?
C24 C17 C18 C19 -173(2) 2_655 . . . ?
N4 C17 C18 C19 -2(3) . . . . ?
N5 C17 C18 C19 -2(3) 2_655 . . . ?
O3 C17 C18 C19 -177.9(15) 2_655 . . . ?
C23 C17 C18 C25 155(3) 2_655 . . 2_655 ?
C24 C17 C18 C25 -5.1(15) 2_655 . . 2_655 ?
N4 C17 C18 C25 166(2) . . . 2_655 ?
N5 C17 C18 C25 166(2) 2_655 . . 2_655 ?
O3 C17 C18 C25 -9.5(16) 2_655 . . 2_655 ?
C23 C17 C18 C31 6(4) 2_655 . . 2_655 ?
C24 C17 C18 C31 -154(3) 2_655 . . 2_655 ?
N4 C17 C18 C31 17(4) . . . 2_655 ?
N5 C17 C18 C31 17(4) 2_655 . . 2_655 ?
O3 C17 C18 C31 -159(2) 2_655 . . 2_655 ?
C23 C17 C18 C30 130(4) 2_655 . . 2_655 ?
C24 C17 C18 C30 -30(4) 2_655 . . 2_655 ?
N4 C17 C18 C30 141(4) . . . 2_655 ?
N5 C17 C18 C30 141(3) 2_655 . . 2_655 ?
O3 C17 C18 C30 -34(4) 2_655 . . 2_655 ?
C23 C18 C19 C32 18(5) 2_655 . . 2_655 ?
C17 C18 C19 C32 25(6) . . . 2_655 ?
C25 C18 C19 C32 -142(5) 2_655 . . 2_655 ?
C31 C18 C19 C32 -139(6) 2_655 . . 2_655 ?
C30 C18 C19 C32 -142(6) 2_655 . . 2_655 ?
C23 C18 C19 C31 157(2) 2_655 . . 2_655 ?
C32 C18 C19 C31 139(6) 2_655 . . 2_655 ?
C17 C18 C19 C31 164.2(17) . . . 2_655 ?
C25 C18 C19 C31 -3(2) 2_655 . . 2_655 ?
C30 C18 C19 C31 -3.3(15) 2_655 . . 2_655 ?
C23 C18 C19 C20 4(3) 2_655 . . . ?
C32 C18 C19 C20 -14(4) 2_655 . . . ?
C17 C18 C19 C20 11(3) . . . . ?
C25 C18 C19 C20 -156(2) 2_655 . . . ?
C31 C18 C19 C20 -153(3) 2_655 . . . ?
C30 C18 C19 C20 -156(2) 2_655 . . . ?
C23 C18 C19 N6 -8(2) 2_655 . . 2_655 ?
C32 C18 C19 N6 -27(4) 2_655 . . 2_655 ?
C17 C18 C19 N6 -1(3) . . . 2_655 ?
C25 C18 C19 N6 -168.5(14) 2_655 . . 2_655 ?
C31 C18 C19 N6 -165(3) 2_655 . . 2_655 ?
C30 C18 C19 N6 -168.8(18) 2_655 . . 2_655 ?
C32 C18 C19 C23 -18(5) 2_655 . . 2_655 ?
C17 C18 C19 C23 7.1(16) . . . 2_655 ?
C25 C18 C19 C23 -160(2) 2_655 . . 2_655 ?
C31 C18 C19 C23 -157(2) 2_655 . . 2_655 ?
C30 C18 C19 C23 -160.3(17) 2_655 . . 2_655 ?
C32 C19 C20 N6 -122(9) 2_655 . . 2_655 ?
C31 C19 C20 N6 118(6) 2_655 . . 2_655 ?
C18 C19 C20 N6 -102(6) . . . 2_655 ?
C23 C19 C20 N6 -100(6) 2_655 . . 2_655 ?
C31 C19 C20 C32 -120(9) 2_655 . . 2_655 ?
C18 C19 C20 C32 19(6) . . . 2_655 ?
N6 C19 C20 C32 122(9) 2_655 . . 2_655 ?
C23 C19 C20 C32 22(6) 2_655 . . 2_655 ?
C32 C19 C20 C21 -38(7) 2_655 . . . ?
C31 C19 C20 C21 -158(3) 2_655 . . . ?
C18 C19 C20 C21 -18(4) . . . . ?
N6 C19 C20 C21 84(6) 2_655 . . . ?
C23 C19 C20 C21 -16(3) 2_655 . . . ?
C32 C19 C20 C22 -44(7) 2_655 . . 2_655 ?
C31 C19 C20 C22 -164(3) 2_655 . . 2_655 ?
C18 C19 C20 C22 -24(4) . . . 2_655 ?
N6 C19 C20 C22 78(7) 2_655 . . 2_655 ?
C23 C19 C20 C22 -22(3) 2_655 . . 2_655 ?
C32 C19 C20 C23 -22(6) 2_655 . . 2_655 ?
C31 C19 C20 C23 -142(4) 2_655 . . 2_655 ?
C18 C19 C20 C23 -2.5(16) . . . 2_655 ?
N6 C19 C20 C23 100(6) 2_655 . . 2_655 ?
N5 N4 C21 C22 156(74) 2_655 . . 2_655 ?
C17 N4 C21 C22 153(19) . . . 2_655 ?
C23 N4 C21 C22 158(20) 2_655 . . 2_655 ?
Fe1 N4 C21 C22 -29(21) . . . 2_655 ?
C17 N4 C21 N5 -2(67) . . . 2_655 ?
C23 N4 C21 N5 2(68) 2_655 . . 2_655 ?
C22 N4 C21 N5 -156(74) 2_655 . . 2_655 ?
Fe1 N4 C21 N5 176(72) . . . 2_655 ?
N5 N4 C21 N6 9(71) 2_655 . . 2_655 ?
C17 N4 C21 N6 6(6) . . . 2_655 ?
C23 N4 C21 N6 11(5) 2_655 . . 2_655 ?
C22 N4 C21 N6 -147(24) 2_655 . . 2_655 ?
Fe1 N4 C21 N6 -176(3) . . . 2_655 ?
N5 N4 C21 C20 -5(71) 2_655 . . . ?
C17 N4 C21 C20 -7(5) . . . . ?
C23 N4 C21 C20 -3(4) 2_655 . . . ?
C22 N4 C21 C20 -161(23) 2_655 . . . ?
Fe1 N4 C21 C20 170(2) . . . . ?
N5 N4 C21 C22 -179(100) 2_655 . . . ?
C17 N4 C21 C22 179(2) . . . . ?
C23 N4 C21 C22 -176.8(16) 2_655 . . . ?
C22 N4 C21 C22 25(19) 2_655 . . . ?
Fe1 N4 C21 C22 -3(3) . . . . ?
N5 N4 C21 C21 178(100) 2_655 . . 2_655 ?
C17 N4 C21 C21 176(3) . . . 2_655 ?
C23 N4 C21 C21 -180(4) 2_655 . . 2_655 ?
C22 N4 C21 C21 22(17) 2_655 . . 2_655 ?
Fe1 N4 C21 C21 -6(5) . . . 2_655 ?
N5 N4 C21 C23 -2(68) 2_655 . . 2_655 ?
C17 N4 C21 C23 -4.4(19) . . . 2_655 ?
C22 N4 C21 C23 -158(20) 2_655 . . 2_655 ?
Fe1 N4 C21 C23 173(4) . . . 2_655 ?
N5 N4 C21 C32 -2(70) 2_655 . . 2_655 ?
C17 N4 C21 C32 -4(3) . . . 2_655 ?
C23 N4 C21 C32 0(2) 2_655 . . 2_655 ?
C22 N4 C21 C32 -158(21) 2_655 . . 2_655 ?
Fe1 N4 C21 C32 174(2) . . . 2_655 ?
N6 C20 C21 C22 -21(19) 2_655 . . 2_655 ?
C32 C20 C21 C22 -155(19) 2_655 . . 2_655 ?
C19 C20 C21 C22 -145(19) . . . 2_655 ?
C23 C20 C21 C22 -159(20) 2_655 . . 2_655 ?
N6 C20 C21 N5 140(7) 2_655 . . 2_655 ?
C32 C20 C21 N5 6(5) 2_655 . . 2_655 ?
C19 C20 C21 N5 16(5) . . . 2_655 ?
C22 C20 C21 N5 161(23) 2_655 . . 2_655 ?
C23 C20 C21 N5 2(3) 2_655 . . 2_655 ?
C32 C20 C21 N6 -134(7) 2_655 . . 2_655 ?
C19 C20 C21 N6 -124(7) . . . 2_655 ?
C22 C20 C21 N6 21(19) 2_655 . . 2_655 ?
C23 C20 C21 N6 -138(6) 2_655 . . 2_655 ?
N6 C20 C21 N4 140(7) 2_655 . . . ?
C32 C20 C21 N4 6(4) 2_655 . . . ?
C19 C20 C21 N4 17(5) . . . . ?
C22 C20 C21 N4 162(22) 2_655 . . . ?
C23 C20 C21 N4 2(3) 2_655 . . . ?
N6 C20 C21 C22 -47(6) 2_655 . . . ?
C32 C20 C21 C22 179.0(19) 2_655 . . . ?
C19 C20 C21 C22 -170.5(18) . . . . ?
C22 C20 C21 C22 -26(19) 2_655 . . . ?
C23 C20 C21 C22 175(2) 2_655 . . . ?
N6 C20 C21 C21 -43(7) 2_655 . . 2_655 ?
C32 C20 C21 C21 -178(4) 2_655 . . 2_655 ?
C19 C20 C21 C21 -167(4) . . . 2_655 ?
C22 C20 C21 C21 -22(15) 2_655 . . 2_655 ?
C23 C20 C21 C21 179(5) 2_655 . . 2_655 ?
N6 C20 C21 C23 138(6) 2_655 . . 2_655 ?
C32 C20 C21 C23 4(2) 2_655 . . 2_655 ?
C19 C20 C21 C23 14(2) . . . 2_655 ?
C22 C20 C21 C23 159(20) 2_655 . . 2_655 ?
N6 C20 C21 C32 134(7) 2_655 . . 2_655 ?
C19 C20 C21 C32 10(2) . . . 2_655 ?
C22 C20 C21 C32 155(19) 2_655 . . 2_655 ?
C23 C20 C21 C32 -4(2) 2_655 . . 2_655 ?
N4 N5 C22 C21 160(59) 2_655 . . 2_655 ?
C17 N5 C22 C21 -31(22) 2_655 . . 2_655 ?
C23 N5 C22 C21 -23(21) . . . 2_655 ?
Fe1 N5 C22 C21 153(20) . . . 2_655 ?
N4 N5 C22 C22 14(55) 2_655 . . 2_655 ?
C21 N5 C22 C22 -147(26) 2_655 . . 2_655 ?
C17 N5 C22 C22 -178(5) 2_655 . . 2_655 ?
C23 N5 C22 C22 -170(5) . . . 2_655 ?
Fe1 N5 C22 C22 6(6) . . . 2_655 ?
N4 N5 C22 N6 -174(54) 2_655 . . . ?
C21 N5 C22 N6 26(19) 2_655 . . . ?
C17 N5 C22 N6 -5(6) 2_655 . . . ?
C23 N5 C22 N6 3(4) . . . . ?
Fe1 N5 C22 N6 179(2) . . . . ?
C21 N5 C22 N4 -160(59) 2_655 . . 2_655 ?
C17 N5 C22 N4 169(58) 2_655 . . 2_655 ?
C23 N5 C22 N4 176(56) . . . 2_655 ?
Fe1 N5 C22 N4 -8(53) . . . 2_655 ?
N4 N5 C22 C21 9(55) 2_655 . . . ?
C21 N5 C22 C21 -152(22) 2_655 . . . ?
C17 N5 C22 C21 177(3) 2_655 . . . ?
C23 N5 C22 C21 -175.0(14) . . . . ?
Fe1 N5 C22 C21 1(3) . . . . ?
N4 N5 C22 C20 177(54) 2_655 . . 2_655 ?
C21 N5 C22 C20 17(19) 2_655 . . 2_655 ?
C17 N5 C22 C20 -15(5) 2_655 . . 2_655 ?
C23 N5 C22 C20 -7(3) . . . 2_655 ?
Fe1 N5 C22 C20 169(2) . . . 2_655 ?
C20 N6 C22 C21 -20(18) 2_655 . . 2_655 ?
C32 N6 C22 C21 13(18) . . . 2_655 ?
C19 N6 C22 C21 21(18) 2_655 . . 2_655 ?
C20 N6 C22 C22 132(8) 2_655 . . 2_655 ?
C21 N6 C22 C22 152(23) 2_655 . . 2_655 ?
C32 N6 C22 C22 165(5) . . . 2_655 ?
C19 N6 C22 C22 173(5) 2_655 . . 2_655 ?
C20 N6 C22 N5 -40(7) 2_655 . . . ?
C21 N6 C22 N5 -21(15) 2_655 . . . ?
C32 N6 C22 N5 -7(3) . . . . ?
C19 N6 C22 N5 0(4) 2_655 . . . ?
C20 N6 C22 N4 -41(7) 2_655 . . 2_655 ?
C21 N6 C22 N4 -21(15) 2_655 . . 2_655 ?
C32 N6 C22 N4 -8(4) . . . 2_655 ?
C19 N6 C22 N4 0(4) 2_655 . . 2_655 ?
C20 N6 C22 C21 137(6) 2_655 . . . ?
C21 N6 C22 C21 157(19) 2_655 . . . ?
C32 N6 C22 C21 170.3(16) . . . . ?
C19 N6 C22 C21 177.8(14) 2_655 . . . ?
C21 N6 C22 C20 20(18) 2_655 . . 2_655 ?
C32 N6 C22 C20 33(5) . . . 2_655 ?
C19 N6 C22 C20 41(5) 2_655 . . 2_655 ?
C22 C21 C22 C21 60(51) 2_655 . . 2_655 ?
N5 C21 C22 C21 -53(26) 2_655 . . 2_655 ?
N6 C21 C22 C21 120(29) 2_655 . . 2_655 ?
N4 C21 C22 C21 -53(26) . . . 2_655 ?
C20 C21 C22 C21 134(29) . . . 2_655 ?
C23 C21 C22 C21 -61(25) 2_655 . . 2_655 ?
C32 C21 C22 C21 135(30) 2_655 . . 2_655 ?
N5 C21 C22 C22 -113(25) 2_655 . . 2_655 ?
N6 C21 C22 C22 61(22) 2_655 . . 2_655 ?
N4 C21 C22 C22 -113(25) . . . 2_655 ?
C20 C21 C22 C22 74(22) . . . 2_655 ?
C21 C21 C22 C22 -60(51) 2_655 . . 2_655 ?
C23 C21 C22 C22 -121(27) 2_655 . . 2_655 ?
C32 C21 C22 C22 75(22) 2_655 . . 2_655 ?
C22 C21 C22 N5 114(25) 2_655 . . . ?
N5 C21 C22 N5 1(4) 2_655 . . . ?
N6 C21 C22 N5 175(4) 2_655 . . . ?
N4 C21 C22 N5 1.3(14) . . . . ?
C20 C21 C22 N5 -172(4) . . . . ?
C21 C21 C22 N5 55(26) 2_655 . . . ?
C23 C21 C22 N5 -6(5) 2_655 . . . ?
C32 C21 C22 N5 -170(5) 2_655 . . . ?
C22 C21 C22 N6 -63(22) 2_655 . . . ?
N5 C21 C22 N6 -176(5) 2_655 . . . ?
N6 C21 C22 N6 -2(2) 2_655 . . . ?
N4 C21 C22 N6 -176(4) . . . . ?
C20 C21 C22 N6 11.0(19) . . . . ?
C21 C21 C22 N6 -123(29) 2_655 . . . ?
C23 C21 C22 N6 176(6) 2_655 . . . ?
C32 C21 C22 N6 12(3) 2_655 . . . ?
C22 C21 C22 N4 115(25) 2_655 . . 2_655 ?
N5 C21 C22 N4 1.8(15) 2_655 . . 2_655 ?
N6 C21 C22 N4 176(4) 2_655 . . 2_655 ?
N4 C21 C22 N4 2(4) . . . 2_655 ?
C20 C21 C22 N4 -171(4) . . . 2_655 ?
C21 C21 C22 N4 55(26) 2_655 . . 2_655 ?
C23 C21 C22 N4 -6(4) 2_655 . . 2_655 ?
C32 C21 C22 N4 -170(5) 2_655 . . 2_655 ?
C22 C21 C22 C20 -48(22) 2_655 . . 2_655 ?
N5 C21 C22 C20 -161(5) 2_655 . . 2_655 ?
N6 C21 C22 C20 13(2) 2_655 . . 2_655 ?
N4 C21 C22 C20 -161(5) . . . 2_655 ?
C20 C21 C22 C20 26(3) . . . 2_655 ?
C21 C21 C22 C20 -108(29) 2_655 . . 2_655 ?
C23 C21 C22 C20 -169(6) 2_655 . . 2_655 ?
C32 C21 C22 C20 27(4) 2_655 . . 2_655 ?
N4 N5 C23 C17 8(33) 2_655 . . 2_655 ?
C21 N5 C23 C17 -173(4) 2_655 . . 2_655 ?
C22 N5 C23 C17 -169(4) . . . 2_655 ?
Fe1 N5 C23 C17 17(4) . . . 2_655 ?
N4 N5 C23 C18 91(34) 2_655 . . 2_655 ?
C21 N5 C23 C18 -90(10) 2_655 . . 2_655 ?
C22 N5 C23 C18 -86(10) . . . 2_655 ?
C17 N5 C23 C18 83(10) 2_655 . . 2_655 ?
Fe1 N5 C23 C18 100(10) . . . 2_655 ?
N4 N5 C23 C32 -179(100) 2_655 . . . ?
C21 N5 C23 C32 0(3) 2_655 . . . ?
C22 N5 C23 C32 3(3) . . . . ?
C17 N5 C23 C32 172(3) 2_655 . . . ?
Fe1 N5 C23 C32 -170(3) . . . . ?
C21 N5 C23 N4 179(100) 2_655 . . 2_655 ?
C22 N5 C23 N4 -178(35) . . . 2_655 ?
C17 N5 C23 N4 -8(33) 2_655 . . 2_655 ?
Fe1 N5 C23 N4 9(30) . . . 2_655 ?
N4 N5 C23 C24 2(35) 2_655 . . . ?
C21 N5 C23 C24 -179(3) 2_655 . . . ?
C22 N5 C23 C24 -175(2) . . . . ?
C17 N5 C23 C24 -6(2) 2_655 . . . ?
Fe1 N5 C23 C24 11(5) . . . . ?
N4 N5 C23 C19 173(33) 2_655 . . 2_655 ?
C21 N5 C23 C19 -9(4) 2_655 . . 2_655 ?
C22 N5 C23 C19 -5(3) . . . 2_655 ?
C17 N5 C23 C19 164(3) 2_655 . . 2_655 ?
Fe1 N5 C23 C19 -179(3) . . . 2_655 ?
N4 N5 C23 C21 -179(100) 2_655 . . 2_655 ?
C22 N5 C23 C21 3(4) . . . 2_655 ?
C17 N5 C23 C21 173(4) 2_655 . . 2_655 ?
Fe1 N5 C23 C21 -170(6) . . . 2_655 ?
N4 N5 C23 C20 -177(34) 2_655 . . 2_655 ?
C21 N5 C23 C20 2(3) 2_655 . . 2_655 ?
C22 N5 C23 C20 5(3) . . . 2_655 ?
C17 N5 C23 C20 175(3) 2_655 . . 2_655 ?
Fe1 N5 C23 C20 -168(4) . . . 2_655 ?
C17 O3 C24 C18 -19(5) 2_655 . . 2_655 ?
C17 O3 C24 C23 4.6(13) 2_655 . . . ?
C17 O3 C24 C25 178(2) 2_655 . . . ?
C17 C23 C24 C18 160(3) 2_655 . . 2_655 ?
C32 C23 C24 C18 -11.1(19) . . . 2_655 ?
N5 C23 C24 C18 167(3) . . . 2_655 ?
N4 C23 C24 C18 167(3) 2_655 . . 2_655 ?
C19 C23 C24 C18 -3.9(16) 2_655 . . 2_655 ?
C21 C23 C24 C18 164(8) 2_655 . . 2_655 ?
C20 C23 C24 C18 -14(3) 2_655 . . 2_655 ?
C18 C23 C24 C17 -160(3) 2_655 . . 2_655 ?
C32 C23 C24 C17 -171(3) . . . 2_655 ?
N5 C23 C24 C17 7(3) . . . 2_655 ?
N4 C23 C24 C17 7(3) 2_655 . . 2_655 ?
C19 C23 C24 C17 -164(3) 2_655 . . 2_655 ?
C21 C23 C24 C17 3(7) 2_655 . . 2_655 ?
C20 C23 C24 C17 -174(4) 2_655 . . 2_655 ?
C17 C23 C24 O3 -9(3) 2_655 . . . ?
C18 C23 C24 O3 -169(2) 2_655 . . . ?
C32 C23 C24 O3 179.7(16) . . . . ?
N5 C23 C24 O3 -2(3) . . . . ?
N4 C23 C24 O3 -2(3) 2_655 . . . ?
C19 C23 C24 O3 -173.1(15) 2_655 . . . ?
C21 C23 C24 O3 -6(8) 2_655 . . . ?
C20 C23 C24 O3 177(2) 2_655 . . . ?
C17 C23 C24 C25 178(3) 2_655 . . . ?
C18 C23 C24 C25 17.5(19) 2_655 . . . ?
C32 C23 C24 C25 6(2) . . . . ?
N5 C23 C24 C25 -175(2) . . . . ?
N4 C23 C24 C25 -175(2) 2_655 . . . ?
C19 C23 C24 C25 13.5(19) 2_655 . . . ?
C21 C23 C24 C25 -179(7) 2_655 . . . ?
C20 C23 C24 C25 3(3) 2_655 . . . ?
C18 C24 C25 C30 8.5(16) 2_655 . . . ?
C17 C24 C25 C30 -1(4) 2_655 . . . ?
O3 C24 C25 C30 -176.9(14) . . . . ?
C23 C24 C25 C30 -3(2) . . . . ?
C18 C24 C25 C26 -167.8(15) 2_655 . . . ?
C17 C24 C25 C26 -177(3) 2_655 . . . ?
O3 C24 C25 C26 7(2) . . . . ?
C23 C24 C25 C26 -179.8(13) . . . . ?
C17 C24 C25 C18 -10(3) 2_655 . . 2_655 ?
O3 C24 C25 C18 175(2) . . . 2_655 ?
C23 C24 C25 C18 -11.9(12) . . . 2_655 ?
C30 C25 C26 C27 6(2) . . . . ?
C24 C25 C26 C27 -178.0(12) . . . . ?
C18 C25 C26 C27 162(3) 2_655 . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 C29 -13(3) . . . . ?
C27 C28 C29 C30 9(3) . . . . ?
C26 C25 C30 C29 -9(2) . . . . ?
C24 C25 C30 C29 174.7(13) . . . . ?
C18 C25 C30 C29 -179.6(15) 2_655 . . . ?
C26 C25 C30 C31 173.6(14) . . . . ?
C24 C25 C30 C31 -2(2) . . . . ?
C18 C25 C30 C31 3.3(16) 2_655 . . . ?
C26 C25 C30 C18 170.3(18) . . . 2_655 ?
C24 C25 C30 C18 -5.7(11) . . . 2_655 ?
C28 C29 C30 C25 2(2) . . . . ?
C28 C29 C30 C31 179.1(14) . . . . ?
C25 C30 C31 C19 -7(3) . . . 2_655 ?
C29 C30 C31 C19 175.9(18) . . . 2_655 ?
C18 C30 C31 C19 -3.8(18) 2_655 . . 2_655 ?
C25 C30 C31 O4 -172.0(16) . . . . ?
C29 C30 C31 O4 11(3) . . . . ?
C18 C30 C31 O4 -169(2) 2_655 . . . ?
C25 C30 C31 C32 5(2) . . . . ?
C29 C30 C31 C32 -172.0(14) . . . . ?
C18 C30 C31 C32 8.3(13) 2_655 . . . ?
C25 C30 C31 C18 -3.1(15) . . . 2_655 ?
C29 C30 C31 C18 179.7(14) . . . 2_655 ?
C18 C23 C32 C19 24(7) 2_655 . . 2_655 ?
N5 C23 C32 C19 -145(7) . . . 2_655 ?
N4 C23 C32 C19 -145(7) 2_655 . . 2_655 ?
C24 C23 C32 C19 33(8) . . . 2_655 ?
C21 C23 C32 C19 -145(7) 2_655 . . 2_655 ?
C20 C23 C32 C19 -149(8) 2_655 . . 2_655 ?
C18 C23 C32 C20 173(3) 2_655 . . 2_655 ?
N5 C23 C32 C20 4(3) . . . 2_655 ?
N4 C23 C32 C20 4(3) 2_655 . . 2_655 ?
C24 C23 C32 C20 -177(2) . . . 2_655 ?
C19 C23 C32 C20 149(8) 2_655 . . 2_655 ?
C21 C23 C32 C20 4(2) 2_655 . . 2_655 ?
N5 C23 C32 C18 -169(2) . . . 2_655 ?
N4 C23 C32 C18 -169(3) 2_655 . . 2_655 ?
C24 C23 C32 C18 9.4(16) . . . 2_655 ?
C19 C23 C32 C18 -24(7) 2_655 . . 2_655 ?
C21 C23 C32 C18 -169(2) 2_655 . . 2_655 ?
C20 C23 C32 C18 -173(3) 2_655 . . 2_655 ?
C18 C23 C32 N6 162(2) 2_655 . . . ?
N5 C23 C32 N6 -8(2) . . . . ?
N4 C23 C32 N6 -8(3) 2_655 . . . ?
C24 C23 C32 N6 171.0(15) . . . . ?
C19 C23 C32 N6 138(8) 2_655 . . . ?
C21 C23 C32 N6 -7.8(19) 2_655 . . . ?
C20 C23 C32 N6 -12(2) 2_655 . . . ?
C18 C23 C32 C31 -13(2) 2_655 . . . ?
N5 C23 C32 C31 178(2) . . . . ?
N4 C23 C32 C31 178(2) 2_655 . . . ?
C24 C23 C32 C31 -4(3) . . . . ?
C19 C23 C32 C31 -37(6) 2_655 . . . ?
C21 C23 C32 C31 178(2) 2_655 . . . ?
C20 C23 C32 C31 174(4) 2_655 . . . ?
C18 C23 C32 C21 169(2) 2_655 . . 2_655 ?
N5 C23 C32 C21 0(2) . . . 2_655 ?
N4 C23 C32 C21 0(2) 2_655 . . 2_655 ?
C24 C23 C32 C21 179(2) . . . 2_655 ?
C19 C23 C32 C21 145(7) 2_655 . . 2_655 ?
C20 C23 C32 C21 -4(2) 2_655 . . 2_655 ?
C20 N6 C32 C19 -113(10) 2_655 . . 2_655 ?
C21 N6 C32 C19 154(6) 2_655 . . 2_655 ?
C22 N6 C32 C19 151(6) . . . 2_655 ?
C21 N6 C32 C20 -93(7) 2_655 . . 2_655 ?
C22 N6 C32 C20 -96(8) . . . 2_655 ?
C19 N6 C32 C20 113(10) 2_655 . . 2_655 ?
C20 N6 C32 C23 104(7) 2_655 . . . ?
C21 N6 C32 C23 11(3) 2_655 . . . ?
C22 N6 C32 C23 9(2) . . . . ?
C19 N6 C32 C23 -143(7) 2_655 . . . ?
C20 N6 C32 C18 126(7) 2_655 . . 2_655 ?
C21 N6 C32 C18 33(4) 2_655 . . 2_655 ?
C22 N6 C32 C18 31(4) . . . 2_655 ?
C19 N6 C32 C18 -121(8) 2_655 . . 2_655 ?
C20 N6 C32 C31 -81(7) 2_655 . . . ?
C21 N6 C32 C31 -175(2) 2_655 . . . ?
C22 N6 C32 C31 -177(2) . . . . ?
C19 N6 C32 C31 31(5) 2_655 . . . ?
C20 N6 C32 C21 93(7) 2_655 . . 2_655 ?
C22 N6 C32 C21 -2(3) . . . 2_655 ?
C19 N6 C32 C21 -154(6) 2_655 . . 2_655 ?
O4 C31 C32 C19 74(7) . . . 2_655 ?
C30 C31 C32 C19 -104(7) . . . 2_655 ?
C18 C31 C32 C19 -93(7) 2_655 . . 2_655 ?
C19 C31 C32 C20 -86(6) 2_655 . . 2_655 ?
O4 C31 C32 C20 -12(3) . . . 2_655 ?
C30 C31 C32 C20 170(3) . . . 2_655 ?
C18 C31 C32 C20 -179(3) 2_655 . . 2_655 ?
C19 C31 C32 C23 102(7) 2_655 . . . ?
O4 C31 C32 C23 175.2(18) . . . . ?
C30 C31 C32 C23 -2(3) . . . . ?
C18 C31 C32 C23 8.7(15) 2_655 . . . ?
C19 C31 C32 C18 93(7) 2_655 . . 2_655 ?
O4 C31 C32 C18 166.5(16) . . . 2_655 ?
C30 C31 C32 C18 -11.0(18) . . . 2_655 ?
C19 C31 C32 N6 -72(6) 2_655 . . . ?
O4 C31 C32 N6 2(3) . . . . ?
C30 C31 C32 N6 -175.5(19) . . . . ?
C18 C31 C32 N6 -165(3) 2_655 . . . ?
C19 C31 C32 C21 -89(11) 2_655 . . 2_655 ?
O4 C31 C32 C21 -15(10) . . . 2_655 ?
C30 C31 C32 C21 168(8) . . . 2_655 ?
C18 C31 C32 C21 178(10) 2_655 . . 2_655 ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.100

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.057 0.136 0.250 298 125 12(H2O)
2 -0.035 0.364 0.750 298 128 12(H2O)
3 -0.054 0.636 0.250 298 125 12(H2O)
4 -0.013 0.864 0.750 298 128 12(H2O)
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_Comp2_100K
_database_code_depnum_ccdc_archive 'CCDC 1956638'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Fe N8 O4, C3 H7 N O'
_chemical_formula_sum            'C41 H37 Fe N9 O5'
_chemical_formula_weight         791.64

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'
Fe Fe 0.3463 0.8444 '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                   14.218(3)
_cell_length_b                   17.474(4)
_cell_length_c                   15.627(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.818(3)
_cell_angle_gamma                90
_cell_volume                     3652.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4652
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5268
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            20780
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8347
_reflns_number_gt                5446
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0771P)²+4.8421P] 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         8347
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.49705(3) 0.49373(3) 0.75358(3) 0.02392(14) Uani 1 1 d . . . . .
N1 N 0.6150(2) 0.54081(16) 0.73221(17) 0.0247(6) Uani 1 1 d . . . . .
N2 N 0.42832(19) 0.53149(16) 0.62524(17) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.4537(2) 0.59676(16) 0.50687(17) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.4631(2) 0.58749(16) 0.80748(17) 0.0247(6) Uani 1 1 d . . . . .
N5 N 0.5805(2) 0.47285(17) 0.88480(17) 0.0264(6) Uani 1 1 d . . . . .
N6 N 0.6385(2) 0.52924(17) 1.02626(17) 0.0270(6) Uani 1 1 d . . . . .
N7 N 0.3816(2) 0.43963(17) 0.77325(17) 0.0278(6) Uani 1 1 d . . . . .
H7 H 0.370895 0.458657 0.823355 0.033 Uiso 1 1 calc R U . . .
H7A H 0.325126 0.446494 0.724327 0.033 Uiso 1 1 calc R U . . .
N8 N 0.5197(2) 0.39087(16) 0.70496(17) 0.0274(6) Uani 1 1 d . . . . .
H8 H 0.515733 0.396250 0.645915 0.033 Uiso 1 1 calc R U . . .
H8A H 0.582385 0.374275 0.737181 0.033 Uiso 1 1 calc R U . . .
O1 O 0.21964(18) 0.47914(16) 0.60994(16) 0.0380(6) Uani 1 1 d . . . . .
O2 O 0.29159(18) 0.63152(16) 0.33595(16) 0.0375(6) Uani 1 1 d . . . . .
O3 O 0.6581(2) 0.31646(17) 0.85621(17) 0.0520(8) Uani 1 1 d . . . . .
O4 O 0.79092(19) 0.46150(16) 1.18239(15) 0.0387(6) Uani 1 1 d . . . . .
C1 C 0.7102(3) 0.5440(2) 0.7902(2) 0.0308(8) Uani 1 1 d . . . . .
H1 H 0.725209 0.521257 0.848485 0.037 Uiso 1 1 calc R U . . .
C2 C 0.7868(3) 0.5785(2) 0.7692(2) 0.0322(8) Uani 1 1 d . . . . .
H2 H 0.852540 0.579380 0.812370 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7667(3) 0.6122(2) 0.6840(2) 0.0306(8) Uani 1 1 d . . . . .
H3 H 0.818098 0.636691 0.667945 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6697(3) 0.6089(2) 0.6234(2) 0.0277(7) Uani 1 1 d . . . . .
H4 H 0.653555 0.630661 0.564452 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5964(2) 0.57370(19) 0.6493(2) 0.0241(7) Uani 1 1 d . . . . .
C36 C 0.2802(3) 0.2693(3) 0.6267(3) 0.0455(10) Uani 1 1 d . . . . .
H36 H 0.307340 0.216970 0.642294 0.055 Uiso 1 1 calc R U . . .
H36A H 0.225579 0.266995 0.567200 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2387(3) 0.2979(3) 0.6996(3) 0.0455(10) Uani 1 1 d . . . . .
H37 H 0.204855 0.347644 0.680529 0.055 Uiso 1 1 calc R U . . .
H37A H 0.188565 0.260952 0.705825 0.055 Uiso 1 1 calc R U . . .
N9 N 0.0431(3) 0.3521(3) 0.9225(2) 0.0609(11) Uani 1 1 d . . . . .
O5 O 0.0780(5) 0.2357(4) 0.8695(4) 0.145(3) Uani 1 1 d . . . . .
C6 C 0.4926(2) 0.56806(19) 0.5915(2) 0.0239(7) Uani 1 1 d . . . . .
C7 C 0.3394(2) 0.5364(2) 0.5541(2) 0.0244(7) Uani 1 1 d . . . . .
C8 C 0.3561(2) 0.5762(2) 0.4832(2) 0.0258(7) Uani 1 1 d . . . . .
C9 C 0.2779(3) 0.5935(2) 0.3964(2) 0.0287(8) Uani 1 1 d . . . . .
C10 C 0.1787(3) 0.5592(2) 0.3855(2) 0.0282(7) Uani 1 1 d . . . . .
C11 C 0.1008(3) 0.5688(2) 0.3030(2) 0.0338(8) Uani 1 1 d . . . . .
H11 H 0.110826 0.599121 0.256407 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0091(3) 0.5345(3) 0.2888(2) 0.0403(9) Uani 1 1 d . . . . .
H12 H -0.043926 0.542035 0.232882 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0057(3) 0.4890(3) 0.3559(2) 0.0412(10) Uani 1 1 d . . . . .
H13 H -0.067872 0.463913 0.345266 0.049 Uiso 1 1 calc R U . . .
C14 C 0.0712(3) 0.4804(2) 0.4391(2) 0.0371(9) Uani 1 1 d . . . . .
H14 H 0.060915 0.449618 0.485266 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1627(2) 0.5165(2) 0.4550(2) 0.0285(8) Uani 1 1 d . . . . .
C16 C 0.2412(2) 0.5080(2) 0.5471(2) 0.0292(8) Uani 1 1 d . . . . .
C17 C 0.3946(3) 0.6411(2) 0.7656(2) 0.0284(8) Uani 1 1 d . . . . .
H17 H 0.359671 0.635939 0.702199 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3728(3) 0.7029(2) 0.8101(2) 0.0310(8) Uani 1 1 d . . . . .
H18 H 0.322386 0.738243 0.778245 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4253(3) 0.7130(2) 0.9024(2) 0.0307(8) Uani 1 1 d . . . . .
H19 H 0.413346 0.756322 0.933960 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4952(3) 0.6587(2) 0.9468(2) 0.0289(8) Uani 1 1 d . . . . .
H20 H 0.532191 0.664018 1.009786 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5110(2) 0.5962(2) 0.8986(2) 0.0261(7) Uani 1 1 d . . . . .
C22 C 0.5770(2) 0.5333(2) 0.9388(2) 0.0253(7) Uani 1 1 d . . . . .
C23 C 0.6521(2) 0.4264(2) 0.9430(2) 0.0262(7) Uani 1 1 d . . . . .
C24 C 0.6862(2) 0.4622(2) 1.0285(2) 0.0266(7) Uani 1 1 d . . . . .
C25 C 0.7640(3) 0.4306(2) 1.1075(2) 0.0304(8) Uani 1 1 d . . . . .
C26 C 0.8116(3) 0.3586(2) 1.0902(2) 0.0303(8) Uani 1 1 d . . . . .
C27 C 0.8947(3) 0.3285(2) 1.1587(3) 0.0399(9) Uani 1 1 d . . . . .
H27 H 0.919865 0.353352 1.216066 0.048 Uiso 1 1 calc R U . . .
C28 C 0.9399(3) 0.2631(2) 1.1432(3) 0.0427(10) Uani 1 1 d . . . . .
H28 H 0.996931 0.243438 1.189682 0.051 Uiso 1 1 calc R U . . .
C29 C 0.9035(3) 0.2257(3) 1.0610(3) 0.0424(10) Uani 1 1 d . . . . .
H29 H 0.935442 0.180515 1.051038 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8202(3) 0.2540(2) 0.9926(3) 0.0371(9) Uani 1 1 d . . . . .
H30 H 0.794381 0.227365 0.936479 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7747(3) 0.3209(2) 1.0061(2) 0.0312(8) Uani 1 1 d . . . . .
C32 C 0.6891(3) 0.3529(2) 0.9274(2) 0.0326(8) Uani 1 1 d . . . . .
C33 C 0.4068(3) 0.3571(2) 0.7859(2) 0.0307(8) Uani 1 1 d . . . . .
H33 H 0.463128 0.351533 0.844878 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4458(3) 0.3323(2) 0.7104(2) 0.0310(8) Uani 1 1 d . . . . .
H34 H 0.481300 0.282253 0.728052 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3627(3) 0.3222(2) 0.6195(2) 0.0338(8) Uani 1 1 d . . . . .
H35 H 0.391105 0.300818 0.574843 0.041 Uiso 1 1 calc R U . . .
H35A H 0.333626 0.372893 0.596861 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3218(3) 0.3071(2) 0.7911(3) 0.0412(9) Uani 1 1 d . . . . .
H38 H 0.293505 0.329848 0.835049 0.049 Uiso 1 1 calc R U . . .
H38A H 0.348492 0.255955 0.814121 0.049 Uiso 1 1 calc R U . . .
C39 C 0.0260(5) 0.2827(3) 0.8883(4) 0.0683(15) Uani 1 1 d . . . . .
H42 H -0.041010 0.266225 0.875950 0.082 Uiso 1 1 calc R U . . .
C40 C 0.1471(5) 0.3809(5) 0.9547(5) 0.141(4) Uani 1 1 d . . . . .
H40 H 0.176905 0.372453 1.020370 0.212 Uiso 1 1 calc R U . . .
H40A H 0.147152 0.435735 0.941681 0.212 Uiso 1 1 calc R U . . .
H40B H 0.186016 0.353487 0.923295 0.212 Uiso 1 1 calc R U . . .
C41 C -0.0313(6) 0.3994(4) 0.9383(5) 0.100(2) Uani 1 1 d . . . . .
H41 H -0.097788 0.378997 0.904563 0.151 Uiso 1 1 calc R U . . .
H41A H -0.025629 0.451599 0.917779 0.151 Uiso 1 1 calc R U . . .
H41B H -0.021562 0.399879 1.003477 0.151 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
Fe1 N4 1.975(3) . ?
Fe1 N1 1.995(3) . ?
Fe1 N7 2.006(3) . ?
Fe1 N8 2.019(3) . ?
Fe1 N2 2.021(3) . ?
Fe1 N5 2.024(3) . ?
N1 C1 1.351(4) . ?
N1 C5 1.359(4) . ?
N2 C6 1.360(4) . ?
N2 C7 1.374(4) . ?
N3 C6 1.345(4) . ?
N3 C8 1.358(4) . ?
N4 C17 1.351(4) . ?
N4 C21 1.363(4) . ?
N5 C22 1.364(4) . ?
N5 C23 1.377(4) . ?
N6 C24 1.349(5) . ?
N6 C22 1.352(4) . ?
N7 C33 1.483(5) . ?
N7 H7 0.9100 . ?
N7 H7A 0.9100 . ?
N8 C34 1.490(4) . ?
N8 H8 0.9100 . ?
N8 H8A 0.9100 . ?
O1 C16 1.232(4) . ?
O2 C9 1.224(4) . ?
O3 C32 1.227(4) . ?
O4 C25 1.226(4) . ?
C1 C2 1.377(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.450(5) . ?
C36 C35 1.528(6) . ?
C36 C37 1.534(6) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.523(5) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
N9 C39 1.314(7) . ?
N9 C41 1.428(8) . ?
N9 C40 1.478(7) . ?
O5 C39 1.207(7) . ?
C7 C8 1.394(5) . ?
C7 C16 1.451(5) . ?
C8 C9 1.464(4) . ?
C9 C10 1.487(5) . ?
C10 C11 1.395(5) . ?
C10 C15 1.400(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.499(5) . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.444(5) . ?
C23 C24 1.405(4) . ?
C23 C32 1.439(5) . ?
C24 C25 1.458(5) . ?
C25 C26 1.496(5) . ?
C26 C27 1.401(5) . ?
C26 C31 1.403(5) . ?
C27 C28 1.372(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.514(5) . ?
C33 C38 1.516(5) . ?
C33 C34 1.526(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.519(5) . ?
C34 H34 1.0000 . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
C39 H42 0.9500 . ?
C40 H40 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 94.01(11) . . ?
N4 Fe1 N7 89.72(12) . . ?
N1 Fe1 N7 176.20(12) . . ?
N4 Fe1 N8 172.70(11) . . ?
N1 Fe1 N8 93.08(11) . . ?
N7 Fe1 N8 83.17(12) . . ?
N4 Fe1 N2 92.67(11) . . ?
N1 Fe1 N2 81.39(11) . . ?
N7 Fe1 N2 99.24(11) . . ?
N8 Fe1 N2 90.13(11) . . ?
N4 Fe1 N5 82.04(11) . . ?
N1 Fe1 N5 90.38(11) . . ?
N7 Fe1 N5 89.35(11) . . ?
N8 Fe1 N5 96.16(11) . . ?
N2 Fe1 N5 169.92(11) . . ?
C1 N1 C5 116.6(3) . . ?
C1 N1 Fe1 127.8(2) . . ?
C5 N1 Fe1 115.6(2) . . ?
C6 N2 C7 102.2(3) . . ?
C6 N2 Fe1 112.1(2) . . ?
C7 N2 Fe1 145.7(2) . . ?
C6 N3 C8 102.1(3) . . ?
C17 N4 C21 116.8(3) . . ?
C17 N4 Fe1 127.5(2) . . ?
C21 N4 Fe1 115.5(2) . . ?
C22 N5 C23 102.8(3) . . ?
C22 N5 Fe1 110.8(2) . . ?
C23 N5 Fe1 145.5(2) . . ?
C24 N6 C22 102.7(3) . . ?
C33 N7 Fe1 107.8(2) . . ?
C33 N7 H7 110.1 . . ?
Fe1 N7 H7 110.1 . . ?
C33 N7 H7A 110.1 . . ?
Fe1 N7 H7A 110.1 . . ?
H7 N7 H7A 108.5 . . ?
C34 N8 Fe1 112.6(2) . . ?
C34 N8 H8 109.1 . . ?
Fe1 N8 H8 109.1 . . ?
C34 N8 H8A 109.1 . . ?
Fe1 N8 H8A 109.1 . . ?
H8 N8 H8A 107.8 . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C6 113.2(3) . . ?
C4 C5 C6 123.9(3) . . ?
C35 C36 C37 110.9(3) . . ?
C35 C36 H36 109.5 . . ?
C37 C36 H36 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
H36 C36 H36A 108.1 . . ?
C38 C37 C36 111.1(4) . . ?
C38 C37 H37 109.4 . . ?
C36 C37 H37 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
H37 C37 H37A 108.0 . . ?
C39 N9 C41 123.8(5) . . ?
C39 N9 C40 118.6(6) . . ?
C41 N9 C40 117.3(6) . . ?
N3 C6 N2 116.8(3) . . ?
N3 C6 C5 125.4(3) . . ?
N2 C6 C5 117.8(3) . . ?
N2 C7 C8 108.5(3) . . ?
N2 C7 C16 129.6(3) . . ?
C8 C7 C16 122.0(3) . . ?
N3 C8 C7 110.4(3) . . ?
N3 C8 C9 125.6(3) . . ?
C7 C8 C9 123.9(3) . . ?
O2 C9 C8 123.9(3) . . ?
O2 C9 C10 121.5(3) . . ?
C8 C9 C10 114.6(3) . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 C9 118.9(3) . . ?
C15 C10 C9 121.6(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 119.5(3) . . ?
C14 C15 C16 118.3(3) . . ?
C10 C15 C16 122.2(3) . . ?
O1 C16 C7 125.0(3) . . ?
O1 C16 C15 120.0(3) . . ?
C7 C16 C15 115.0(3) . . ?
N4 C17 C18 123.3(3) . . ?
N4 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N4 C21 C20 122.7(3) . . ?
N4 C21 C22 112.9(3) . . ?
C20 C21 C22 124.3(3) . . ?
N6 C22 N5 116.0(3) . . ?
N6 C22 C21 125.6(3) . . ?
N5 C22 C21 118.4(3) . . ?
N5 C23 C24 107.8(3) . . ?
N5 C23 C32 130.2(3) . . ?
C24 C23 C32 122.0(3) . . ?
N6 C24 C23 110.7(3) . . ?
N6 C24 C25 125.5(3) . . ?
C23 C24 C25 123.7(3) . . ?
O4 C25 C24 122.9(4) . . ?
O4 C25 C26 121.9(3) . . ?
C24 C25 C26 115.2(3) . . ?
C27 C26 C31 119.4(4) . . ?
C27 C26 C25 119.6(3) . . ?
C31 C26 C25 121.0(3) . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 119.5(3) . . ?
C30 C31 C32 118.4(3) . . ?
C26 C31 C32 122.0(3) . . ?
O3 C32 C23 125.3(3) . . ?
O3 C32 C31 119.2(3) . . ?
C23 C32 C31 115.5(3) . . ?
N7 C33 C38 114.0(3) . . ?
N7 C33 C34 108.0(3) . . ?
C38 C33 C34 112.5(3) . . ?
N7 C33 H33 107.4 . . ?
C38 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
N8 C34 C35 111.4(3) . . ?
N8 C34 C33 107.3(3) . . ?
C35 C34 C33 112.6(3) . . ?
N8 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
C33 C34 H34 108.5 . . ?
C34 C35 C36 111.9(3) . . ?
C34 C35 H35 109.2 . . ?
C36 C35 H35 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
H35 C35 H35A 107.9 . . ?
C33 C38 C37 113.0(3) . . ?
C33 C38 H38 109.0 . . ?
C37 C38 H38 109.0 . . ?
C33 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
H38 C38 H38A 107.8 . . ?
O5 C39 N9 133.0(7) . . ?
O5 C39 H42 113.5 . . ?
N9 C39 H42 113.5 . . ?
N9 C40 H40 109.5 . . ?
N9 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
N9 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N9 C41 H41 109.5 . . ?
N9 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
N9 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 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 0.3(5) . . . . ?
Fe1 N1 C1 C2 -179.5(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C1 N1 C5 C4 0.2(5) . . . . ?
Fe1 N1 C5 C4 180.0(3) . . . . ?
C1 N1 C5 C6 -179.8(3) . . . . ?
Fe1 N1 C5 C6 0.0(4) . . . . ?
C3 C4 C5 N1 -0.7(5) . . . . ?
C3 C4 C5 C6 179.2(3) . . . . ?
C35 C36 C37 C38 -55.5(5) . . . . ?
C8 N3 C6 N2 -0.8(4) . . . . ?
C8 N3 C6 C5 179.9(3) . . . . ?
C7 N2 C6 N3 1.0(4) . . . . ?
Fe1 N2 C6 N3 -178.7(2) . . . . ?
C7 N2 C6 C5 -179.7(3) . . . . ?
Fe1 N2 C6 C5 0.6(4) . . . . ?
N1 C5 C6 N3 178.9(3) . . . . ?
C4 C5 C6 N3 -1.1(5) . . . . ?
N1 C5 C6 N2 -0.4(4) . . . . ?
C4 C5 C6 N2 179.6(3) . . . . ?
C6 N2 C7 C8 -0.7(4) . . . . ?
Fe1 N2 C7 C8 178.9(3) . . . . ?
C6 N2 C7 C16 179.9(3) . . . . ?
Fe1 N2 C7 C16 -0.6(7) . . . . ?
C6 N3 C8 C7 0.3(4) . . . . ?
C6 N3 C8 C9 179.7(3) . . . . ?
N2 C7 C8 N3 0.2(4) . . . . ?
C16 C7 C8 N3 179.7(3) . . . . ?
N2 C7 C8 C9 -179.1(3) . . . . ?
C16 C7 C8 C9 0.4(5) . . . . ?
N3 C8 C9 O2 -2.9(6) . . . . ?
C7 C8 C9 O2 176.4(3) . . . . ?
N3 C8 C9 C10 175.6(3) . . . . ?
C7 C8 C9 C10 -5.1(5) . . . . ?
O2 C9 C10 C11 2.1(5) . . . . ?
C8 C9 C10 C11 -176.4(3) . . . . ?
O2 C9 C10 C15 -179.2(3) . . . . ?
C8 C9 C10 C15 2.3(5) . . . . ?
C15 C10 C11 C12 -2.0(5) . . . . ?
C9 C10 C11 C12 176.7(3) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C11 C12 C13 C14 2.4(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C10 -2.6(6) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C11 C10 C15 C14 3.8(5) . . . . ?
C9 C10 C15 C14 -174.9(3) . . . . ?
C11 C10 C15 C16 -176.2(3) . . . . ?
C9 C10 C15 C16 5.1(5) . . . . ?
N2 C7 C16 O1 6.8(6) . . . . ?
C8 C7 C16 O1 -172.6(3) . . . . ?
N2 C7 C16 C15 -173.8(3) . . . . ?
C8 C7 C16 C15 6.8(5) . . . . ?
C14 C15 C16 O1 -10.1(5) . . . . ?
C10 C15 C16 O1 169.9(3) . . . . ?
C14 C15 C16 C7 170.4(3) . . . . ?
C10 C15 C16 C7 -9.6(5) . . . . ?
C21 N4 C17 C18 0.7(5) . . . . ?
Fe1 N4 C17 C18 176.7(3) . . . . ?
N4 C17 C18 C19 2.1(5) . . . . ?
C17 C18 C19 C20 -2.5(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C17 N4 C21 C20 -3.2(5) . . . . ?
Fe1 N4 C21 C20 -179.7(3) . . . . ?
C17 N4 C21 C22 175.4(3) . . . . ?
Fe1 N4 C21 C22 -1.1(3) . . . . ?
C19 C20 C21 N4 2.8(5) . . . . ?
C19 C20 C21 C22 -175.7(3) . . . . ?
C24 N6 C22 N5 1.1(4) . . . . ?
C24 N6 C22 C21 -177.4(3) . . . . ?
C23 N5 C22 N6 -1.0(4) . . . . ?
Fe1 N5 C22 N6 -173.2(2) . . . . ?
C23 N5 C22 C21 177.7(3) . . . . ?
Fe1 N5 C22 C21 5.5(4) . . . . ?
N4 C21 C22 N6 175.4(3) . . . . ?
C20 C21 C22 N6 -6.0(5) . . . . ?
N4 C21 C22 N5 -3.1(4) . . . . ?
C20 C21 C22 N5 175.5(3) . . . . ?
C22 N5 C23 C24 0.4(3) . . . . ?
Fe1 N5 C23 C24 167.5(3) . . . . ?
C22 N5 C23 C32 178.9(3) . . . . ?
Fe1 N5 C23 C32 -14.0(7) . . . . ?
C22 N6 C24 C23 -0.8(4) . . . . ?
C22 N6 C24 C25 178.3(3) . . . . ?
N5 C23 C24 N6 0.2(4) . . . . ?
C32 C23 C24 N6 -178.4(3) . . . . ?
N5 C23 C24 C25 -178.8(3) . . . . ?
C32 C23 C24 C25 2.5(5) . . . . ?
N6 C24 C25 O4 3.3(5) . . . . ?
C23 C24 C25 O4 -177.8(3) . . . . ?
N6 C24 C25 C26 -174.8(3) . . . . ?
C23 C24 C25 C26 4.2(5) . . . . ?
O4 C25 C26 C27 -5.4(5) . . . . ?
C24 C25 C26 C27 172.7(3) . . . . ?
O4 C25 C26 C31 175.1(3) . . . . ?
C24 C25 C26 C31 -6.9(5) . . . . ?
C31 C26 C27 C28 0.5(5) . . . . ?
C25 C26 C27 C28 -179.0(3) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C29 C30 C31 C26 -1.9(5) . . . . ?
C29 C30 C31 C32 175.4(3) . . . . ?
C27 C26 C31 C30 0.9(5) . . . . ?
C25 C26 C31 C30 -179.5(3) . . . . ?
C27 C26 C31 C32 -176.3(3) . . . . ?
C25 C26 C31 C32 3.3(5) . . . . ?
N5 C23 C32 O3 -3.1(6) . . . . ?
C24 C23 C32 O3 175.2(4) . . . . ?
N5 C23 C32 C31 175.4(3) . . . . ?
C24 C23 C32 C31 -6.2(5) . . . . ?
C30 C31 C32 O3 4.8(5) . . . . ?
C26 C31 C32 O3 -178.0(4) . . . . ?
C30 C31 C32 C23 -173.9(3) . . . . ?
C26 C31 C32 C23 3.3(5) . . . . ?
Fe1 N7 C33 C38 -173.5(2) . . . . ?
Fe1 N7 C33 C34 -47.8(3) . . . . ?
Fe1 N8 C34 C35 99.5(3) . . . . ?
Fe1 N8 C34 C33 -24.2(3) . . . . ?
N7 C33 C34 N8 46.6(4) . . . . ?
C38 C33 C34 N8 173.2(3) . . . . ?
N7 C33 C34 C35 -76.4(4) . . . . ?
C38 C33 C34 C35 50.3(4) . . . . ?
N8 C34 C35 C36 -173.4(3) . . . . ?
C33 C34 C35 C36 -52.8(4) . . . . ?
C37 C36 C35 C34 55.4(5) . . . . ?
N7 C33 C38 C37 72.3(4) . . . . ?
C34 C33 C38 C37 -51.0(5) . . . . ?
C36 C37 C38 C33 53.8(5) . . . . ?
C41 N9 C39 O5 178.9(7) . . . . ?
C40 N9 C39 O5 -7.1(10) . . . . ?

_refine_diff_density_max         1.933
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_Comp1_270K
_database_code_depnum_ccdc_archive 'CCDC 1956637'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Fe N8 O4, 2(C4 H8 O2), C3 H7 N O'
_chemical_formula_sum            'C45 H47 Fe N9 O9'
_chemical_formula_weight         913.76

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'
Fe Fe 0.3463 0.8444 '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                   11.339(3)
_cell_length_b                   12.582(3)
_cell_length_c                   16.370(4)
_cell_angle_alpha                100.776(4)
_cell_angle_beta                 101.014(4)
_cell_angle_gamma                101.059(4)
_cell_volume                     2188.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    779
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      18.35

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            12931
_diffrn_reflns_av_unetI/netI     0.2688
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.303
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9734
_reflns_number_gt                3319
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0709P)²+0.1077P] 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         9734
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.77545(9) 0.74539(7) 0.50836(6) 0.0403(3) Uani 1 1 d . . . . .
N4 N 0.8564(5) 0.8867(4) 0.6201(4) 0.0443(15) Uani 1 1 d . . . . .
N7 N 0.9530(5) 0.7065(4) 0.5109(3) 0.0490(16) Uani 1 1 d . . . . .
H7A H 1.009166 0.767912 0.513529 0.059 Uiso 1 1 calc R U . . .
H7B H 0.976306 0.681284 0.557255 0.059 Uiso 1 1 calc R U . . .
N1 N 0.5798(5) 0.7588(4) 0.4945(4) 0.0443(14) Uani 1 1 d . . . . .
O1 O 0.9511(4) 0.6007(4) 0.6599(3) 0.0653(15) Uani 1 1 d . . . . .
O2 O 0.5280(5) 0.3913(4) 0.7279(4) 0.0768(17) Uani 1 1 d . . . . .
N5 N 0.8095(5) 0.8880(4) 0.4505(4) 0.0425(14) Uani 1 1 d . . . . .
N2 N 0.7049(5) 0.6412(4) 0.5888(3) 0.0367(13) Uani 1 1 d . . . . .
C6 C 0.5811(6) 0.6274(5) 0.5813(4) 0.0380(17) Uani 1 1 d . . . . .
C5 C 0.5121(6) 0.6908(5) 0.5319(4) 0.0377(16) Uani 1 1 d . . . . .
C7 C 0.7337(6) 0.5718(5) 0.6405(4) 0.0388(17) Uani 1 1 d . . . . .
C3 C 0.3295(7) 0.7506(6) 0.4842(5) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.246023 0.748089 0.480105 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8555(7) 0.4760(5) 0.7319(4) 0.0442(17) Uani 1 1 d . . . . .
C9 C 0.6232(7) 0.4404(6) 0.7129(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.6266(6) 0.5209(5) 0.6606(4) 0.0406(17) Uani 1 1 d . . . . .
C2 C 0.3987(7) 0.8198(6) 0.4467(5) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.362009 0.865754 0.416955 0.078 Uiso 1 1 calc R U . . .
C1 C 0.5214(8) 0.8223(6) 0.4524(5) 0.065(2) Uani 1 1 d . . . . .
H1 H 0.565755 0.870019 0.425977 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3876(6) 0.6854(5) 0.5278(5) 0.0497(19) Uani 1 1 d . . . . .
H4 H 0.344023 0.637573 0.554584 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8548(6) 0.5539(5) 0.6746(4) 0.0427(17) Uani 1 1 d . . . . .
C10 C 0.7459(7) 0.4203(5) 0.7486(4) 0.0480(19) Uani 1 1 d . . . . .
C14 C 0.9679(7) 0.4570(6) 0.7696(5) 0.059(2) Uani 1 1 d . . . . .
H14 H 1.041053 0.493563 0.759163 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9704(8) 0.3830(6) 0.8229(5) 0.065(2) Uani 1 1 d . . . . .
H13 H 1.045751 0.370577 0.848189 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8644(9) 0.3285(7) 0.8388(5) 0.075(3) Uani 1 1 d . . . . .
H12 H 0.867475 0.278700 0.874134 0.090 Uiso 1 1 calc R U . . .
C11 C 0.7534(8) 0.3469(6) 0.8026(5) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.681490 0.309842 0.814246 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7853(6) 0.9205(5) 0.3760(4) 0.0413(17) Uani 1 1 d . . . . .
C24 C 0.8056(6) 1.0352(5) 0.3941(5) 0.0416(17) Uani 1 1 d . . . . .
C22 C 0.8468(6) 0.9853(5) 0.5116(4) 0.0383(16) Uani 1 1 d . . . . .
C25 C 0.7845(6) 1.0985(6) 0.3287(5) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.8840(7) 0.8820(6) 0.7017(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.869326 0.812864 0.715326 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7042(8) 1.0805(7) 0.1748(6) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.718038 1.157667 0.186484 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7487(7) 0.8524(6) 0.2901(5) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.9552(7) 1.0786(6) 0.7489(5) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.988516 1.142632 0.792351 0.074 Uiso 1 1 calc R U . . .
C20 C 0.9265(6) 1.0851(5) 0.6646(5) 0.0501(19) Uani 1 1 d . . . . .
H20 H 0.938967 1.153851 0.650200 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7155(6) 0.9124(6) 0.2217(5) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.7354(6) 1.0301(6) 0.2410(5) 0.0507(19) Uani 1 1 d . . . . .
C21 C 0.8787(6) 0.9877(5) 0.6015(4) 0.0425(17) Uani 1 1 d . . . . .
C30 C 0.6652(8) 0.8530(7) 0.1391(5) 0.076(3) Uani 1 1 d . . . . .
H30 H 0.651626 0.775799 0.126136 0.091 Uiso 1 1 calc R U . . .
C18 C 0.9338(7) 0.9762(6) 0.7672(5) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.952658 0.969850 0.823622 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6346(9) 0.9071(9) 0.0749(6) 0.090(3) Uani 1 1 d . . . . .
H29 H 0.600602 0.865886 0.019057 0.108 Uiso 1 1 calc R U . . .
C28 C 0.6537(9) 1.0208(9) 0.0924(6) 0.093(3) Uani 1 1 d . . . . .
H28 H 0.632651 1.056838 0.048931 0.112 Uiso 1 1 calc R U . . .
N3 N 0.5285(5) 0.5560(4) 0.6220(3) 0.0395(14) Uani 1 1 d . . . . .
N6 N 0.8484(5) 1.0782(4) 0.4804(4) 0.0436(14) Uani 1 1 d . . . . .
O3 O 0.7443(5) 0.7526(4) 0.2710(3) 0.0741(17) Uani 1 1 d . . . . .
O4 O 0.8011(5) 1.2005(4) 0.3454(3) 0.0730(16) Uani 1 1 d . . . . .
N8 N 0.7260(5) 0.6085(4) 0.3977(3) 0.0497(15) Uani 1 1 d . . . . .
H8A H 0.655256 0.562586 0.396796 0.060 Uiso 1 1 calc R U . . .
H8B H 0.716727 0.633494 0.350047 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9465(7) 0.6231(6) 0.4349(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.966633 0.659820 0.390596 0.096 Uiso 1 1 calc R U . . .
H33B H 1.007586 0.580468 0.448058 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8279(7) 0.5495(6) 0.4038(6) 0.085(3) Uani 1 1 d . . . . .
H34A H 0.816686 0.499334 0.441583 0.103 Uiso 1 1 calc R U . . .
H34B H 0.823381 0.504887 0.347672 0.103 Uiso 1 1 calc R U . . .
O5 O 0.5826(8) 0.3093(6) 0.0944(6) 0.143(3) Uani 1 1 d . . . . .
O6 O 0.6883(8) 0.5177(6) 0.0777(6) 0.158(4) Uani 1 1 d . . . . .
C36 C 0.6234(16) 0.4985(11) 0.1368(9) 0.186(7) Uani 1 1 d . . . . .
H47 H 0.673569 0.545463 0.190905 0.223 Uiso 1 1 calc R U . . .
H48 H 0.551090 0.528264 0.123342 0.223 Uiso 1 1 calc R U . . .
C37 C 0.6916(18) 0.4197(12) 0.0208(10) 0.216(9) Uani 1 1 d . . . . .
H37A H 0.647053 0.421004 -0.035640 0.259 Uiso 1 1 calc R U . . .
H37B H 0.777172 0.424036 0.018452 0.259 Uiso 1 1 calc R U . . .
C35 C 0.5854(16) 0.4067(10) 0.1515(10) 0.194(8) Uani 1 1 d . . . . .
H35A H 0.501899 0.403167 0.158638 0.233 Uiso 1 1 calc R U . . .
H35B H 0.635505 0.405578 0.206292 0.233 Uiso 1 1 calc R U . . .
C38 C 0.6502(19) 0.3267(12) 0.0342(12) 0.227(10) Uani 1 1 d . . . . .
H38A H 0.720737 0.294609 0.047439 0.272 Uiso 1 1 calc R U . . .
H38B H 0.599306 0.281231 -0.020281 0.272 Uiso 1 1 calc R U . . .
O7 O 0.1183(7) 0.2731(5) 0.1466(4) 0.105(2) Uani 1 1 d . . . . .
O8 O 0.0297(11) 0.2101(8) -0.0281(5) 0.153(3) Uani 1 1 d . . . . .
C42 C -0.0067(10) 0.2460(10) 0.1074(8) 0.131(4) Uani 1 1 d . . . . .
H42A H -0.030987 0.312810 0.096536 0.157 Uiso 1 1 calc R U . . .
H42B H -0.053220 0.218552 0.146205 0.157 Uiso 1 1 calc R U . . .
C39 C 0.1799(11) 0.3189(10) 0.0908(9) 0.139(5) Uani 1 1 d . . . . .
H39A H 0.267906 0.341899 0.116702 0.167 Uiso 1 1 calc R U . . .
H39B H 0.151500 0.384311 0.080716 0.167 Uiso 1 1 calc R U . . .
C41 C -0.0382(13) 0.1637(10) 0.0285(9) 0.152(6) Uani 1 1 d . . . . .
H41A H -0.126414 0.146600 0.003812 0.183 Uiso 1 1 calc R U . . .
H41B H -0.015350 0.095726 0.037922 0.183 Uiso 1 1 calc R U . . .
C40 C 0.1583(15) 0.2399(14) 0.0110(9) 0.185(7) Uani 1 1 d . . . . .
H40A H 0.204132 0.272168 -0.026346 0.222 Uiso 1 1 calc R U . . .
H40B H 0.186331 0.174140 0.020649 0.222 Uiso 1 1 calc R U . . .
N9 N 0.3992(7) 0.0493(6) 0.2204(5) 0.084(2) Uani 1 1 d . . . . .
C43 C 0.3570(11) -0.0190(13) 0.1540(10) 0.255(13) Uani 1 1 d . . . . .
H46 H 0.351162 0.024430 0.113858 0.305 Uiso 1 1 calc R U . . .
O9 O 0.3226(7) -0.1015(7) 0.1154(5) 0.157(4) Uani 1 1 d . . . . .
C45 C 0.4297(12) 0.0233(12) 0.3006(8) 0.178(7) Uani 1 1 d . . . . .
H45A H 0.367307 0.035072 0.331284 0.268 Uiso 1 1 calc R U . . .
H45B H 0.508165 0.070333 0.332788 0.268 Uiso 1 1 calc R U . . .
H45C H 0.434339 -0.053203 0.292572 0.268 Uiso 1 1 calc R U . . .
C44 C 0.4248(13) 0.1639(10) 0.2289(9) 0.187(7) Uani 1 1 d . . . . .
H44A H 0.401067 0.179792 0.173777 0.280 Uiso 1 1 calc R U . . .
H44B H 0.511721 0.194725 0.252076 0.280 Uiso 1 1 calc R U . . .
H44C H 0.379273 0.196195 0.266584 0.280 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
Fe1 N8 2.153(5) . ?
Fe1 N7 2.156(5) . ?
Fe1 N2 2.177(5) . ?
Fe1 N5 2.184(6) . ?
Fe1 N4 2.207(5) . ?
Fe1 N1 2.229(5) . ?
N4 C17 1.328(8) . ?
N4 C21 1.350(8) . ?
N7 C33 1.450(7) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N1 C1 1.337(8) . ?
N1 C5 1.349(8) . ?
O1 C16 1.227(7) . ?
O2 C9 1.228(8) . ?
N5 C23 1.354(8) . ?
N5 C22 1.364(7) . ?
N2 C6 1.359(7) . ?
N2 C7 1.366(8) . ?
C6 N3 1.333(7) . ?
C6 C5 1.463(9) . ?
C5 C4 1.388(8) . ?
C7 C8 1.387(8) . ?
C7 C16 1.456(9) . ?
C3 C4 1.365(9) . ?
C3 C2 1.368(10) . ?
C3 H3 0.9300 . ?
C15 C14 1.391(9) . ?
C15 C10 1.406(9) . ?
C15 C16 1.478(9) . ?
C9 C8 1.444(10) . ?
C9 C10 1.490(10) . ?
C8 N3 1.361(8) . ?
C2 C1 1.370(9) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C10 C11 1.397(10) . ?
C14 C13 1.391(10) . ?
C14 H14 0.9300 . ?
C13 C12 1.361(10) . ?
C13 H13 0.9300 . ?
C12 C11 1.366(10) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C23 C24 1.382(8) . ?
C23 C32 1.439(9) . ?
C24 N6 1.369(8) . ?
C24 C25 1.460(10) . ?
C22 N6 1.358(8) . ?
C22 C21 1.441(9) . ?
C25 O4 1.230(7) . ?
C25 C26 1.470(9) . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C27 C28 1.368(11) . ?
C27 C26 1.378(10) . ?
C27 H27 0.9300 . ?
C32 O3 1.224(7) . ?
C32 C31 1.494(10) . ?
C19 C18 1.364(9) . ?
C19 C20 1.378(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(8) . ?
C20 H20 0.9300 . ?
C31 C30 1.370(9) . ?
C31 C26 1.418(9) . ?
C30 C29 1.381(11) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C29 C28 1.371(11) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
N8 C34 1.486(8) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
C33 C34 1.418(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O5 C38 1.382(14) . ?
O5 C35 1.386(11) . ?
O6 C36 1.350(12) . ?
O6 C37 1.412(13) . ?
C36 C35 1.237(14) . ?
C36 H47 0.9700 . ?
C36 H48 0.9700 . ?
C37 C38 1.249(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O7 C42 1.386(11) . ?
O7 C39 1.393(12) . ?
O8 C40 1.422(14) . ?
O8 C41 1.448(14) . ?
C42 C41 1.432(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C39 C40 1.434(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
N9 C43 1.202(11) . ?
N9 C44 1.389(11) . ?
N9 C45 1.408(12) . ?
C43 O9 1.065(11) . ?
C43 H46 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
N8 Fe1 N7 80.1(2) . . ?
N8 Fe1 N2 92.92(19) . . ?
N7 Fe1 N2 100.5(2) . . ?
N8 Fe1 N5 101.5(2) . . ?
N7 Fe1 N5 96.5(2) . . ?
N2 Fe1 N5 159.38(18) . . ?
N8 Fe1 N4 171.0(2) . . ?
N7 Fe1 N4 91.24(19) . . ?
N2 Fe1 N4 91.1(2) . . ?
N5 Fe1 N4 76.8(2) . . ?
N8 Fe1 N1 91.9(2) . . ?
N7 Fe1 N1 171.25(19) . . ?
N2 Fe1 N1 76.3(2) . . ?
N5 Fe1 N1 88.4(2) . . ?
N4 Fe1 N1 96.92(19) . . ?
C17 N4 C21 118.1(6) . . ?
C17 N4 Fe1 127.0(5) . . ?
C21 N4 Fe1 115.0(4) . . ?
C33 N7 Fe1 110.3(4) . . ?
C33 N7 H7A 109.6 . . ?
Fe1 N7 H7A 109.6 . . ?
C33 N7 H7B 109.6 . . ?
Fe1 N7 H7B 109.6 . . ?
H7A N7 H7B 108.1 . . ?
C1 N1 C5 116.8(6) . . ?
C1 N1 Fe1 128.5(5) . . ?
C5 N1 Fe1 114.6(5) . . ?
C23 N5 C22 104.1(6) . . ?
C23 N5 Fe1 143.2(4) . . ?
C22 N5 Fe1 110.9(5) . . ?
C6 N2 C7 102.2(5) . . ?
C6 N2 Fe1 113.0(4) . . ?
C7 N2 Fe1 144.4(4) . . ?
N3 C6 N2 116.7(6) . . ?
N3 C6 C5 122.9(6) . . ?
N2 C6 C5 120.4(6) . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 115.0(6) . . ?
C4 C5 C6 122.2(6) . . ?
N2 C7 C8 108.7(6) . . ?
N2 C7 C16 128.2(6) . . ?
C8 C7 C16 123.0(7) . . ?
C4 C3 C2 117.5(7) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C14 C15 C10 119.4(7) . . ?
C14 C15 C16 118.8(7) . . ?
C10 C15 C16 121.8(7) . . ?
O2 C9 C8 123.8(7) . . ?
O2 C9 C10 121.5(7) . . ?
C8 C9 C10 114.7(6) . . ?
N3 C8 C7 110.1(6) . . ?
N3 C8 C9 126.5(6) . . ?
C7 C8 C9 123.4(7) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
O1 C16 C7 124.1(7) . . ?
O1 C16 C15 120.9(7) . . ?
C7 C16 C15 115.0(6) . . ?
C11 C10 C15 118.7(7) . . ?
C11 C10 C9 119.2(7) . . ?
C15 C10 C9 122.0(7) . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 121.2(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N5 C23 C24 108.7(6) . . ?
N5 C23 C32 128.3(7) . . ?
C24 C23 C32 123.0(7) . . ?
N6 C24 C23 110.2(6) . . ?
N6 C24 C25 126.3(6) . . ?
C23 C24 C25 123.5(7) . . ?
N6 C22 N5 114.4(6) . . ?
N6 C22 C21 123.5(6) . . ?
N5 C22 C21 122.1(6) . . ?
O4 C25 C24 123.2(7) . . ?
O4 C25 C26 122.2(7) . . ?
C24 C25 C26 114.6(7) . . ?
N4 C17 C18 122.3(7) . . ?
N4 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C28 C27 C26 122.2(9) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
O3 C32 C23 125.0(7) . . ?
O3 C32 C31 120.0(7) . . ?
C23 C32 C31 115.1(7) . . ?
C18 C19 C20 118.6(7) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C30 C31 C26 119.5(8) . . ?
C30 C31 C32 119.5(7) . . ?
C26 C31 C32 121.0(7) . . ?
C27 C26 C31 118.1(7) . . ?
C27 C26 C25 119.6(8) . . ?
C31 C26 C25 122.3(7) . . ?
N4 C21 C20 122.2(7) . . ?
N4 C21 C22 114.5(6) . . ?
C20 C21 C22 123.4(6) . . ?
C31 C30 C29 120.3(9) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C28 C29 C30 120.9(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C27 C28 C29 118.9(9) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C6 N3 C8 102.3(5) . . ?
C22 N6 C24 102.6(5) . . ?
C34 N8 Fe1 107.1(4) . . ?
C34 N8 H8A 110.3 . . ?
Fe1 N8 H8A 110.3 . . ?
C34 N8 H8B 110.3 . . ?
Fe1 N8 H8B 110.3 . . ?
H8A N8 H8B 108.5 . . ?
C34 C33 N7 112.2(7) . . ?
C34 C33 H33A 109.2 . . ?
N7 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N7 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 N8 112.9(7) . . ?
C33 C34 H34A 109.0 . . ?
N8 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
N8 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C38 O5 C35 113.2(10) . . ?
C36 O6 C37 113.4(10) . . ?
C35 C36 O6 125.9(12) . . ?
C35 C36 H47 105.8 . . ?
O6 C36 H47 105.8 . . ?
C35 C36 H48 105.8 . . ?
O6 C36 H48 105.8 . . ?
H47 C36 H48 106.2 . . ?
C38 C37 O6 120.0(14) . . ?
C38 C37 H37A 107.3 . . ?
O6 C37 H37A 107.3 . . ?
C38 C37 H37B 107.3 . . ?
O6 C37 H37B 107.3 . . ?
H37A C37 H37B 106.9 . . ?
C36 C35 O5 120.6(13) . . ?
C36 C35 H35A 107.2 . . ?
O5 C35 H35A 107.2 . . ?
C36 C35 H35B 107.2 . . ?
O5 C35 H35B 107.2 . . ?
H35A C35 H35B 106.8 . . ?
C37 C38 O5 124.7(13) . . ?
C37 C38 H38A 106.1 . . ?
O5 C38 H38A 106.1 . . ?
C37 C38 H38B 106.1 . . ?
O5 C38 H38B 106.1 . . ?
H38A C38 H38B 106.3 . . ?
C42 O7 C39 106.5(9) . . ?
C40 O8 C41 109.5(10) . . ?
O7 C42 C41 113.3(10) . . ?
O7 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
O7 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
O7 C39 C40 110.9(11) . . ?
O7 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C42 C41 O8 106.8(10) . . ?
C42 C41 H41A 110.4 . . ?
O8 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O8 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O8 C40 C39 109.1(10) . . ?
O8 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O8 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C43 N9 C44 125.0(15) . . ?
C43 N9 C45 124.2(14) . . ?
C44 N9 C45 110.8(10) . . ?
O9 C43 N9 154(2) . . ?
O9 C43 H46 102.8 . . ?
N9 C43 H46 102.8 . . ?
N9 C45 H45A 109.5 . . ?
N9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N9 C44 H44A 109.5 . . ?
N9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C7 N2 C6 N3 -0.7(7) . . . . ?
Fe1 N2 C6 N3 173.6(4) . . . . ?
C7 N2 C6 C5 178.2(5) . . . . ?
Fe1 N2 C6 C5 -7.5(6) . . . . ?
C1 N1 C5 C4 0.1(9) . . . . ?
Fe1 N1 C5 C4 -178.1(4) . . . . ?
C1 N1 C5 C6 -176.7(6) . . . . ?
Fe1 N1 C5 C6 5.1(7) . . . . ?
N3 C6 C5 N1 -179.6(5) . . . . ?
N2 C6 C5 N1 1.6(8) . . . . ?
N3 C6 C5 C4 3.6(9) . . . . ?
N2 C6 C5 C4 -175.2(5) . . . . ?
C6 N2 C7 C8 0.2(6) . . . . ?
Fe1 N2 C7 C8 -170.9(5) . . . . ?
C6 N2 C7 C16 -177.1(6) . . . . ?
Fe1 N2 C7 C16 11.8(11) . . . . ?
N2 C7 C8 N3 0.4(7) . . . . ?
C16 C7 C8 N3 177.8(5) . . . . ?
N2 C7 C8 C9 178.7(6) . . . . ?
C16 C7 C8 C9 -3.8(10) . . . . ?
O2 C9 C8 N3 1.4(11) . . . . ?
C10 C9 C8 N3 -178.6(5) . . . . ?
O2 C9 C8 C7 -176.6(6) . . . . ?
C10 C9 C8 C7 3.4(9) . . . . ?
C4 C3 C2 C1 0.6(12) . . . . ?
C5 N1 C1 C2 0.0(10) . . . . ?
Fe1 N1 C1 C2 177.8(5) . . . . ?
C3 C2 C1 N1 -0.3(12) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
N1 C5 C4 C3 0.2(10) . . . . ?
C6 C5 C4 C3 176.8(6) . . . . ?
N2 C7 C16 O1 -0.6(10) . . . . ?
C8 C7 C16 O1 -177.6(6) . . . . ?
N2 C7 C16 C15 177.7(6) . . . . ?
C8 C7 C16 C15 0.7(9) . . . . ?
C14 C15 C16 O1 0.4(10) . . . . ?
C10 C15 C16 O1 -179.0(6) . . . . ?
C14 C15 C16 C7 -177.9(6) . . . . ?
C10 C15 C16 C7 2.6(9) . . . . ?
C14 C15 C10 C11 -0.1(10) . . . . ?
C16 C15 C10 C11 179.3(6) . . . . ?
C14 C15 C10 C9 177.5(6) . . . . ?
C16 C15 C10 C9 -3.0(10) . . . . ?
O2 C9 C10 C11 -2.3(10) . . . . ?
C8 C9 C10 C11 177.7(6) . . . . ?
O2 C9 C10 C15 -180.0(6) . . . . ?
C8 C9 C10 C15 0.0(9) . . . . ?
C10 C15 C14 C13 0.2(10) . . . . ?
C16 C15 C14 C13 -179.3(6) . . . . ?
C15 C14 C13 C12 0.2(11) . . . . ?
C14 C13 C12 C11 -0.6(12) . . . . ?
C13 C12 C11 C10 0.7(12) . . . . ?
C15 C10 C11 C12 -0.3(11) . . . . ?
C9 C10 C11 C12 -178.0(6) . . . . ?
C22 N5 C23 C24 -1.4(7) . . . . ?
Fe1 N5 C23 C24 160.4(5) . . . . ?
C22 N5 C23 C32 176.5(6) . . . . ?
Fe1 N5 C23 C32 -21.7(12) . . . . ?
N5 C23 C24 N6 2.7(7) . . . . ?
C32 C23 C24 N6 -175.4(6) . . . . ?
N5 C23 C24 C25 -177.9(6) . . . . ?
C32 C23 C24 C25 4.0(10) . . . . ?
C23 N5 C22 N6 -0.3(7) . . . . ?
Fe1 N5 C22 N6 -168.7(4) . . . . ?
C23 N5 C22 C21 178.4(6) . . . . ?
Fe1 N5 C22 C21 9.9(7) . . . . ?
N6 C24 C25 O4 -1.7(11) . . . . ?
C23 C24 C25 O4 178.9(6) . . . . ?
N6 C24 C25 C26 -178.7(6) . . . . ?
C23 C24 C25 C26 2.0(9) . . . . ?
C21 N4 C17 C18 0.2(10) . . . . ?
Fe1 N4 C17 C18 -179.4(5) . . . . ?
N5 C23 C32 O3 -7.0(11) . . . . ?
C24 C23 C32 O3 170.7(7) . . . . ?
N5 C23 C32 C31 173.5(6) . . . . ?
C24 C23 C32 C31 -8.8(9) . . . . ?
C18 C19 C20 C21 -0.9(11) . . . . ?
O3 C32 C31 C30 8.3(11) . . . . ?
C23 C32 C31 C30 -172.1(6) . . . . ?
O3 C32 C31 C26 -171.6(6) . . . . ?
C23 C32 C31 C26 8.0(10) . . . . ?
C28 C27 C26 C31 1.0(12) . . . . ?
C28 C27 C26 C25 -177.5(7) . . . . ?
C30 C31 C26 C27 -0.7(10) . . . . ?
C32 C31 C26 C27 179.2(7) . . . . ?
C30 C31 C26 C25 177.6(7) . . . . ?
C32 C31 C26 C25 -2.5(10) . . . . ?
O4 C25 C26 C27 -1.2(11) . . . . ?
C24 C25 C26 C27 175.7(7) . . . . ?
O4 C25 C26 C31 -179.6(7) . . . . ?
C24 C25 C26 C31 -2.6(9) . . . . ?
C17 N4 C21 C20 -1.3(9) . . . . ?
Fe1 N4 C21 C20 178.4(5) . . . . ?
C17 N4 C21 C22 179.7(6) . . . . ?
Fe1 N4 C21 C22 -0.6(7) . . . . ?
C19 C20 C21 N4 1.7(10) . . . . ?
C19 C20 C21 C22 -179.4(6) . . . . ?
N6 C22 C21 N4 172.0(6) . . . . ?
N5 C22 C21 N4 -6.5(9) . . . . ?
N6 C22 C21 C20 -7.0(10) . . . . ?
N5 C22 C21 C20 174.5(6) . . . . ?
C26 C31 C30 C29 0.3(12) . . . . ?
C32 C31 C30 C29 -179.6(8) . . . . ?
C20 C19 C18 C17 -0.1(11) . . . . ?
N4 C17 C18 C19 0.5(11) . . . . ?
C31 C30 C29 C28 0.0(14) . . . . ?
C26 C27 C28 C29 -0.7(13) . . . . ?
C30 C29 C28 C27 0.2(14) . . . . ?
N2 C6 N3 C8 0.9(7) . . . . ?
C5 C6 N3 C8 -177.9(5) . . . . ?
C7 C8 N3 C6 -0.7(7) . . . . ?
C9 C8 N3 C6 -179.0(6) . . . . ?
N5 C22 N6 C24 1.8(7) . . . . ?
C21 C22 N6 C24 -176.8(6) . . . . ?
C23 C24 N6 C22 -2.6(6) . . . . ?
C25 C24 N6 C22 177.9(6) . . . . ?
Fe1 N7 C33 C34 -30.7(9) . . . . ?
N7 C33 C34 N8 47.9(11) . . . . ?
Fe1 N8 C34 C33 -39.3(9) . . . . ?
C37 O6 C36 C35 11(3) . . . . ?
C36 O6 C37 C38 -8(3) . . . . ?
O6 C36 C35 O5 -15(3) . . . . ?
C38 O5 C35 C36 14(3) . . . . ?
O6 C37 C38 O5 10(4) . . . . ?
C35 O5 C38 C37 -12(3) . . . . ?
C39 O7 C42 C41 62.6(13) . . . . ?
C42 O7 C39 C40 -61.3(13) . . . . ?
O7 C42 C41 O8 -60.8(15) . . . . ?
C40 O8 C41 C42 57.1(14) . . . . ?
C41 O8 C40 C39 -58.6(16) . . . . ?
O7 C39 C40 O8 61.5(16) . . . . ?
C44 N9 C43 O9 -178(3) . . . . ?
C45 N9 C43 O9 3(4) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_Comp2_270K
_database_code_depnum_ccdc_archive 'CCDC 1956639'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Fe N8 O4, C3 H7 N O'
_chemical_formula_sum            'C41 H37 Fe N9 O5'
_chemical_formula_weight         791.64

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'
Fe Fe 0.3463 0.8444 '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                   14.317(5)
_cell_length_b                   17.962(6)
_cell_length_c                   15.991(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.230(5)
_cell_angle_gamma                90
_cell_volume                     3859(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    3040
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.07

_exptl_crystal_description       needles
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.448
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2013
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            18274
_diffrn_reflns_av_unetI/netI     0.3161
_diffrn_reflns_av_R_equivalents  0.1810
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         27.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8379
_reflns_number_gt                3028
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1059P)²+11.5334P] 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         8379
_refine_ls_number_parameters     482
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.3249
_refine_ls_R_factor_gt           0.1810
_refine_ls_wR_factor_ref         0.3449
_refine_ls_wR_factor_gt          0.2736
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.49261(10) 0.48913(6) 0.74743(9) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.6198(6) 0.5419(4) 0.7213(6) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.4271(6) 0.5352(4) 0.6156(5) 0.0411(19) Uani 1 1 d . . . . .
N3 N 0.4555(6) 0.5998(4) 0.5023(5) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.4591(6) 0.5893(4) 0.8085(5) 0.0430(19) Uani 1 1 d . . . . .
N5 N 0.5859(5) 0.4768(4) 0.8880(5) 0.0455(19) Uani 1 1 d . . . . .
N6 N 0.6364(6) 0.5345(4) 1.0242(6) 0.050(2) Uani 1 1 d . . . . .
N7 N 0.3728(6) 0.4306(4) 0.7717(5) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.363695 0.448414 0.820237 0.067 Uiso 1 1 calc R U . . .
H7B H 0.316445 0.436064 0.725620 0.067 Uiso 1 1 calc R U . . .
N8 N 0.5113(6) 0.3784(4) 0.7011(5) 0.056(2) Uani 1 1 d . . . . .
H8A H 0.506987 0.380964 0.644290 0.067 Uiso 1 1 calc R U . . .
H8B H 0.571651 0.361555 0.732665 0.067 Uiso 1 1 calc R U . . .
O1 O 0.2236(5) 0.4828(4) 0.5990(5) 0.074(2) Uani 1 1 d . . . . .
O2 O 0.2935(5) 0.6346(4) 0.3323(5) 0.074(2) Uani 1 1 d . . . . .
O3 O 0.6665(7) 0.3279(4) 0.8631(6) 0.094(3) Uani 1 1 d . . . . .
O4 O 0.7895(6) 0.4706(4) 1.1820(5) 0.081(2) Uani 1 1 d . . . . .
C1 C 0.7136(9) 0.5434(5) 0.7756(8) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.729334 0.519622 0.830467 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7896(8) 0.5781(6) 0.7558(8) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.854146 0.578764 0.796759 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7668(8) 0.6122(5) 0.6729(8) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.815870 0.635823 0.656855 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6692(8) 0.6100(5) 0.6151(7) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.652378 0.632292 0.559306 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5974(7) 0.5754(5) 0.6393(6) 0.045(2) Uani 1 1 d . . . . .
C36 C 0.2685(11) 0.2672(7) 0.6327(10) 0.108(5) Uani 1 1 d . . . . .
H36 H 0.213024 0.266993 0.576705 0.129 Uiso 1 1 calc R U . . .
H36A H 0.292514 0.216450 0.645502 0.129 Uiso 1 1 calc R U . . .
C37 C 0.2332(10) 0.2949(7) 0.7067(10) 0.096(4) Uani 1 1 d . . . . .
H37 H 0.201863 0.343274 0.690655 0.116 Uiso 1 1 calc R U . . .
H37A H 0.184121 0.260757 0.714015 0.116 Uiso 1 1 calc R U . . .
N9 N 0.0518(2) 0.35123(16) 0.9361(3) 0.142(5) Uiso 1 1 d D . . . .
O5 O 0.0711(5) 0.2368(2) 0.8782(5) 0.303(10) Uiso 1 1 d D . . . .
C6 C 0.4934(7) 0.5708(4) 0.5854(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.3407(7) 0.5420(4) 0.5459(6) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.3571(7) 0.5815(4) 0.4765(6) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.2805(7) 0.5979(5) 0.3929(7) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.1795(7) 0.5666(5) 0.3807(7) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.1023(9) 0.5767(6) 0.3016(7) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.112911 0.604467 0.256694 0.076 Uiso 1 1 calc R U . . .
C12 C 0.0093(9) 0.5467(7) 0.2872(8) 0.075(3) Uani 1 1 d . . . . .
H12 H -0.042439 0.555190 0.233712 0.090 Uiso 1 1 calc R U . . .
C13 C -0.0059(9) 0.5035(7) 0.3538(8) 0.075(3) Uani 1 1 d . . . . .
H13 H -0.067400 0.481385 0.344613 0.089 Uiso 1 1 calc R U . . .
C14 C 0.0706(8) 0.4942(6) 0.4327(8) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.059398 0.465910 0.477040 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1641(7) 0.5249(5) 0.4498(7) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.2430(7) 0.5144(5) 0.5385(7) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.3938(8) 0.6420(5) 0.7690(7) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.359206 0.637724 0.708147 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3743(8) 0.7028(5) 0.8134(8) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.326292 0.737771 0.783908 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4285(9) 0.7098(5) 0.9031(8) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.419778 0.751246 0.934421 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4949(8) 0.6559(5) 0.9458(7) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.529819 0.659081 1.006694 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5095(7) 0.5962(4) 0.8965(7) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.5769(7) 0.5363(5) 0.9377(6) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.6567(7) 0.4343(5) 0.9479(6) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.6870(7) 0.4699(5) 1.0307(6) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.7627(8) 0.4402(6) 1.1085(7) 0.056(3) Uani 1 1 d . . . . .
C26 C 0.8105(7) 0.3681(6) 1.0948(8) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.8889(9) 0.3387(7) 1.1644(9) 0.081(4) Uani 1 1 d . . . . .
H27 H 0.911336 0.363073 1.219090 0.097 Uiso 1 1 calc R U . . .
C28 C 0.9344(10) 0.2728(8) 1.1529(10) 0.087(4) Uani 1 1 d . . . . .
H28 H 0.987716 0.253508 1.199546 0.104 Uiso 1 1 calc R U . . .
C29 C 0.9003(10) 0.2364(7) 1.0723(10) 0.086(4) Uani 1 1 d . . . . .
H29 H 0.931364 0.192927 1.064021 0.104 Uiso 1 1 calc R U . . .
C30 C 0.8208(9) 0.2641(6) 1.0044(8) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.796597 0.237660 0.951207 0.088 Uiso 1 1 calc R U . . .
C31 C 0.7751(8) 0.3307(5) 1.0127(7) 0.055(3) Uani 1 1 d . . . . .
C32 C 0.6951(8) 0.3614(6) 0.9344(7) 0.059(3) Uani 1 1 d . . . . .
C33 C 0.4013(8) 0.3514(5) 0.7841(6) 0.055(3) Uani 1 1 d . . . . .
H33 H 0.458026 0.347138 0.839848 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4358(9) 0.3258(5) 0.7093(7) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.467980 0.277248 0.725977 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3520(9) 0.3166(6) 0.6239(7) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.376999 0.294787 0.580201 0.089 Uiso 1 1 calc R U . . .
H35A H 0.324889 0.365170 0.602038 0.089 Uiso 1 1 calc R U . . .
C38 C 0.3183(10) 0.3010(6) 0.7920(9) 0.083(4) Uani 1 1 d . . . . .
H38 H 0.345195 0.251758 0.810615 0.099 Uiso 1 1 calc R U . . .
H38A H 0.294706 0.320759 0.837515 0.099 Uiso 1 1 calc R U . . .
C39 C 0.0253(3) 0.2862(2) 0.8982(5) 0.189(8) Uiso 1 1 d D . . . .
H42 H -0.042048 0.275896 0.883953 0.227 Uiso 1 1 calc R U . . .
C40 C 0.1526(2) 0.3779(3) 0.9548(7) 0.268(13) Uiso 1 1 d D . . . .
H40 H 0.188755 0.342803 0.932431 0.402 Uiso 1 1 calc R U . . .
H40A H 0.184843 0.383332 1.017982 0.402 Uiso 1 1 calc R U . . .
H40B H 0.150791 0.425179 0.926304 0.402 Uiso 1 1 calc R U . . .
C41 C -0.0211(3) 0.4038(3) 0.9450(6) 0.215(10) Uiso 1 1 d D . . . .
H41 H -0.077295 0.405151 0.890551 0.322 Uiso 1 1 calc R U . . .
H41A H 0.008336 0.452449 0.957227 0.322 Uiso 1 1 calc R U . . .
H41B H -0.042460 0.388670 0.993051 0.322 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
Fe1 N2 2.155(8) . ?
Fe1 N7 2.158(7) . ?
Fe1 N8 2.170(7) . ?
Fe1 N4 2.179(7) . ?
Fe1 N5 2.192(8) . ?
Fe1 N1 2.218(8) . ?
N1 C1 1.324(12) . ?
N1 C5 1.375(11) . ?
N2 C7 1.353(11) . ?
N2 C6 1.363(10) . ?
N3 C6 1.355(11) . ?
N3 C8 1.364(11) . ?
N4 C17 1.326(11) . ?
N4 C21 1.347(11) . ?
N5 C23 1.362(11) . ?
N5 C22 1.365(10) . ?
N6 C22 1.351(11) . ?
N6 C24 1.353(11) . ?
N7 C33 1.475(11) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N8 C34 1.475(11) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
O1 C16 1.233(10) . ?
O2 C9 1.238(11) . ?
O3 C32 1.227(12) . ?
O4 C25 1.232(11) . ?
C1 C2 1.382(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.442(13) . ?
C36 C37 1.523(16) . ?
C36 C35 1.534(16) . ?
C36 H36 0.9700 . ?
C36 H36A 0.9700 . ?
C37 C38 1.485(16) . ?
C37 H37 0.9700 . ?
C37 H37A 0.9700 . ?
N9 C39 1.3100(4) . ?
N9 C41 1.4499(4) . ?
N9 C40 1.4500(5) . ?
O5 C39 1.2100(3) . ?
C7 C8 1.404(11) . ?
C7 C16 1.450(12) . ?
C8 C9 1.435(13) . ?
C9 C10 1.500(13) . ?
C10 C11 1.374(13) . ?
C10 C15 1.414(12) . ?
C11 C12 1.378(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.490(13) . ?
C17 C18 1.384(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.442(12) . ?
C23 C24 1.398(12) . ?
C23 C32 1.465(13) . ?
C24 C25 1.440(13) . ?
C25 C26 1.516(14) . ?
C26 C27 1.383(14) . ?
C26 C31 1.404(14) . ?
C27 C28 1.395(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.481(14) . ?
C33 C34 1.515(12) . ?
C33 C38 1.533(13) . ?
C33 H33 0.9800 . ?
C34 C35 1.483(14) . ?
C34 H34 0.9800 . ?
C35 H35 0.9700 . ?
C35 H35A 0.9700 . ?
C38 H38 0.9700 . ?
C38 H38A 0.9700 . ?
C39 H42 0.9300 . ?
C40 H40 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C41 H41 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 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
N2 Fe1 N7 105.0(3) . . ?
N2 Fe1 N8 94.7(3) . . ?
N7 Fe1 N8 79.3(3) . . ?
N2 Fe1 N4 91.8(3) . . ?
N7 Fe1 N4 90.6(3) . . ?
N8 Fe1 N4 169.1(3) . . ?
N2 Fe1 N5 161.2(3) . . ?
N7 Fe1 N5 90.4(3) . . ?
N8 Fe1 N5 98.9(3) . . ?
N4 Fe1 N5 77.0(3) . . ?
N2 Fe1 N1 76.1(3) . . ?
N7 Fe1 N1 176.2(3) . . ?
N8 Fe1 N1 96.9(3) . . ?
N4 Fe1 N1 93.1(2) . . ?
N5 Fe1 N1 89.3(3) . . ?
C1 N1 C5 117.9(8) . . ?
C1 N1 Fe1 126.7(7) . . ?
C5 N1 Fe1 115.5(6) . . ?
C7 N2 C6 102.5(7) . . ?
C7 N2 Fe1 143.6(5) . . ?
C6 N2 Fe1 113.9(6) . . ?
C6 N3 C8 103.0(7) . . ?
C17 N4 C21 117.9(8) . . ?
C17 N4 Fe1 127.1(7) . . ?
C21 N4 Fe1 115.0(5) . . ?
C23 N5 C22 103.1(8) . . ?
C23 N5 Fe1 145.0(6) . . ?
C22 N5 Fe1 111.8(6) . . ?
C22 N6 C24 103.4(7) . . ?
C33 N7 Fe1 107.1(5) . . ?
C33 N7 H7A 110.3 . . ?
Fe1 N7 H7A 110.3 . . ?
C33 N7 H7B 110.3 . . ?
Fe1 N7 H7B 110.3 . . ?
H7A N7 H7B 108.6 . . ?
C34 N8 Fe1 112.1(5) . . ?
C34 N8 H8A 109.2 . . ?
Fe1 N8 H8A 109.2 . . ?
C34 N8 H8B 109.2 . . ?
Fe1 N8 H8B 109.2 . . ?
H8A N8 H8B 107.9 . . ?
N1 C1 C2 123.9(10) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.2(11) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 118.3(10) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 N1 121.2(9) . . ?
C4 C5 C6 125.4(9) . . ?
N1 C5 C6 113.4(8) . . ?
C37 C36 C35 111.1(10) . . ?
C37 C36 H36 109.4 . . ?
C35 C36 H36 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
H36 C36 H36A 108.0 . . ?
C38 C37 C36 110.5(11) . . ?
C38 C37 H37 109.6 . . ?
C36 C37 H37 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
H37 C37 H37A 108.1 . . ?
C39 N9 C41 121.59(3) . . ?
C39 N9 C40 119.84(5) . . ?
C41 N9 C40 117.57(3) . . ?
N3 C6 N2 115.8(9) . . ?
N3 C6 C5 123.0(8) . . ?
N2 C6 C5 121.2(8) . . ?
N2 C7 C8 110.0(7) . . ?
N2 C7 C16 128.1(8) . . ?
C8 C7 C16 121.9(9) . . ?
N3 C8 C7 108.6(8) . . ?
N3 C8 C9 127.5(8) . . ?
C7 C8 C9 123.9(9) . . ?
O2 C9 C8 124.4(9) . . ?
O2 C9 C10 119.7(10) . . ?
C8 C9 C10 115.9(9) . . ?
C11 C10 C15 119.6(9) . . ?
C11 C10 C9 120.3(9) . . ?
C15 C10 C9 120.1(10) . . ?
C10 C11 C12 121.8(10) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 119.1(11) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.1(11) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 123.0(11) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C10 117.3(10) . . ?
C14 C15 C16 120.0(9) . . ?
C10 C15 C16 122.7(9) . . ?
O1 C16 C7 124.5(9) . . ?
O1 C16 C15 120.2(8) . . ?
C7 C16 C15 115.3(8) . . ?
N4 C17 C18 123.6(10) . . ?
N4 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C19 C18 C17 117.6(10) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 C18 120.0(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 118.7(10) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N4 C21 C20 122.1(9) . . ?
N4 C21 C22 116.2(7) . . ?
C20 C21 C22 121.6(9) . . ?
N6 C22 N5 115.1(8) . . ?
N6 C22 C21 124.8(8) . . ?
N5 C22 C21 120.0(8) . . ?
N5 C23 C24 108.8(8) . . ?
N5 C23 C32 128.5(9) . . ?
C24 C23 C32 122.6(9) . . ?
N6 C24 C23 109.7(9) . . ?
N6 C24 C25 127.5(9) . . ?
C23 C24 C25 122.9(9) . . ?
O4 C25 C24 123.5(10) . . ?
O4 C25 C26 120.7(10) . . ?
C24 C25 C26 115.8(9) . . ?
C27 C26 C31 120.1(11) . . ?
C27 C26 C25 119.4(11) . . ?
C31 C26 C25 120.5(10) . . ?
C26 C27 C28 120.2(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.8(12) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.0(13) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.8(12) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 118.0(10) . . ?
C30 C31 C32 119.4(10) . . ?
C26 C31 C32 122.4(10) . . ?
O3 C32 C23 123.6(10) . . ?
O3 C32 C31 121.0(10) . . ?
C23 C32 C31 115.4(9) . . ?
N7 C33 C34 109.7(7) . . ?
N7 C33 C38 113.2(8) . . ?
C34 C33 C38 111.1(8) . . ?
N7 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C38 C33 H33 107.5 . . ?
N8 C34 C35 112.0(8) . . ?
N8 C34 C33 109.0(8) . . ?
C35 C34 C33 112.4(9) . . ?
N8 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C34 C35 C36 112.8(10) . . ?
C34 C35 H35 109.0 . . ?
C36 C35 H35 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
H35 C35 H35A 107.8 . . ?
C37 C38 C33 112.4(9) . . ?
C37 C38 H38 109.1 . . ?
C33 C38 H38 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C33 C38 H38A 109.1 . . ?
H38 C38 H38A 107.9 . . ?
O5 C39 N9 132.84(4) . . ?
O5 C39 H42 113.6 . . ?
N9 C39 H42 113.6 . . ?
N9 C40 H40 109.5 . . ?
N9 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
N9 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N9 C41 H41 109.5 . . ?
N9 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
N9 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 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 1.7(13) . . . . ?
Fe1 N1 C1 C2 -179.1(7) . . . . ?
N1 C1 C2 C3 -1.6(14) . . . . ?
C1 C2 C3 C4 0.5(14) . . . . ?
C2 C3 C4 C5 0.2(13) . . . . ?
C3 C4 C5 N1 0.0(13) . . . . ?
C3 C4 C5 C6 178.8(8) . . . . ?
C1 N1 C5 C4 -0.9(12) . . . . ?
Fe1 N1 C5 C4 179.9(6) . . . . ?
C1 N1 C5 C6 -179.9(7) . . . . ?
Fe1 N1 C5 C6 0.9(9) . . . . ?
C35 C36 C37 C38 -54.9(15) . . . . ?
C8 N3 C6 N2 -0.1(9) . . . . ?
C8 N3 C6 C5 178.8(7) . . . . ?
C7 N2 C6 N3 0.3(9) . . . . ?
Fe1 N2 C6 N3 179.2(5) . . . . ?
C7 N2 C6 C5 -178.7(7) . . . . ?
Fe1 N2 C6 C5 0.2(9) . . . . ?
C4 C5 C6 N3 1.4(13) . . . . ?
N1 C5 C6 N3 -179.7(7) . . . . ?
C4 C5 C6 N2 -179.7(8) . . . . ?
N1 C5 C6 N2 -0.8(11) . . . . ?
C6 N2 C7 C8 -0.3(8) . . . . ?
Fe1 N2 C7 C8 -178.6(6) . . . . ?
C6 N2 C7 C16 179.6(8) . . . . ?
Fe1 N2 C7 C16 1.3(15) . . . . ?
C6 N3 C8 C7 -0.1(8) . . . . ?
C6 N3 C8 C9 -179.5(8) . . . . ?
N2 C7 C8 N3 0.3(9) . . . . ?
C16 C7 C8 N3 -179.6(7) . . . . ?
N2 C7 C8 C9 179.7(7) . . . . ?
C16 C7 C8 C9 -0.2(12) . . . . ?
N3 C8 C9 O2 -3.0(14) . . . . ?
C7 C8 C9 O2 177.7(8) . . . . ?
N3 C8 C9 C10 176.3(7) . . . . ?
C7 C8 C9 C10 -3.0(12) . . . . ?
O2 C9 C10 C11 1.9(13) . . . . ?
C8 C9 C10 C11 -177.4(8) . . . . ?
O2 C9 C10 C15 -179.7(8) . . . . ?
C8 C9 C10 C15 1.0(11) . . . . ?
C15 C10 C11 C12 -0.5(14) . . . . ?
C9 C10 C11 C12 177.9(9) . . . . ?
C10 C11 C12 C13 -1.6(16) . . . . ?
C11 C12 C13 C14 2.2(16) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C13 C14 C15 C10 -1.1(14) . . . . ?
C13 C14 C15 C16 178.1(9) . . . . ?
C11 C10 C15 C14 1.7(12) . . . . ?
C9 C10 C15 C14 -176.7(8) . . . . ?
C11 C10 C15 C16 -177.4(8) . . . . ?
C9 C10 C15 C16 4.2(12) . . . . ?
N2 C7 C16 O1 4.0(14) . . . . ?
C8 C7 C16 O1 -176.1(8) . . . . ?
N2 C7 C16 C15 -174.7(8) . . . . ?
C8 C7 C16 C15 5.2(11) . . . . ?
C14 C15 C16 O1 -5.1(13) . . . . ?
C10 C15 C16 O1 174.0(8) . . . . ?
C14 C15 C16 C7 173.7(8) . . . . ?
C10 C15 C16 C7 -7.2(12) . . . . ?
C21 N4 C17 C18 -0.6(13) . . . . ?
Fe1 N4 C17 C18 177.6(6) . . . . ?
N4 C17 C18 C19 2.2(14) . . . . ?
C17 C18 C19 C20 -3.2(14) . . . . ?
C18 C19 C20 C21 2.7(14) . . . . ?
C17 N4 C21 C20 0.0(12) . . . . ?
Fe1 N4 C21 C20 -178.4(6) . . . . ?
C17 N4 C21 C22 177.6(7) . . . . ?
Fe1 N4 C21 C22 -0.8(9) . . . . ?
C19 C20 C21 N4 -1.0(13) . . . . ?
C19 C20 C21 C22 -178.5(8) . . . . ?
C24 N6 C22 N5 0.0(9) . . . . ?
C24 N6 C22 C21 -178.2(7) . . . . ?
C23 N5 C22 N6 0.0(9) . . . . ?
Fe1 N5 C22 N6 -176.6(5) . . . . ?
C23 N5 C22 C21 178.3(7) . . . . ?
Fe1 N5 C22 C21 1.7(9) . . . . ?
N4 C21 C22 N6 177.5(7) . . . . ?
C20 C21 C22 N6 -4.9(12) . . . . ?
N4 C21 C22 N5 -0.7(11) . . . . ?
C20 C21 C22 N5 177.0(7) . . . . ?
C22 N5 C23 C24 0.0(9) . . . . ?
Fe1 N5 C23 C24 174.4(7) . . . . ?
C22 N5 C23 C32 177.2(8) . . . . ?
Fe1 N5 C23 C32 -8.3(16) . . . . ?
C22 N6 C24 C23 0.0(9) . . . . ?
C22 N6 C24 C25 178.7(8) . . . . ?
N5 C23 C24 N6 0.0(10) . . . . ?
C32 C23 C24 N6 -177.4(8) . . . . ?
N5 C23 C24 C25 -178.8(8) . . . . ?
C32 C23 C24 C25 3.8(13) . . . . ?
N6 C24 C25 O4 2.2(15) . . . . ?
C23 C24 C25 O4 -179.3(9) . . . . ?
N6 C24 C25 C26 -176.9(8) . . . . ?
C23 C24 C25 C26 1.6(12) . . . . ?
O4 C25 C26 C27 -3.8(14) . . . . ?
C24 C25 C26 C27 175.3(9) . . . . ?
O4 C25 C26 C31 175.4(9) . . . . ?
C24 C25 C26 C31 -5.6(12) . . . . ?
C31 C26 C27 C28 1.4(15) . . . . ?
C25 C26 C27 C28 -179.5(9) . . . . ?
C26 C27 C28 C29 -0.8(17) . . . . ?
C27 C28 C29 C30 -1.3(18) . . . . ?
C28 C29 C30 C31 2.9(17) . . . . ?
C29 C30 C31 C26 -2.4(15) . . . . ?
C29 C30 C31 C32 174.6(10) . . . . ?
C27 C26 C31 C30 0.2(14) . . . . ?
C25 C26 C31 C30 -179.0(8) . . . . ?
C27 C26 C31 C32 -176.6(9) . . . . ?
C25 C26 C31 C32 4.2(13) . . . . ?
N5 C23 C32 O3 0.1(16) . . . . ?
C24 C23 C32 O3 177.0(10) . . . . ?
N5 C23 C32 C31 177.9(8) . . . . ?
C24 C23 C32 C31 -5.2(12) . . . . ?
C30 C31 C32 O3 2.2(15) . . . . ?
C26 C31 C32 O3 179.0(10) . . . . ?
C30 C31 C32 C23 -175.7(8) . . . . ?
C26 C31 C32 C23 1.1(13) . . . . ?
Fe1 N7 C33 C34 -49.0(9) . . . . ?
Fe1 N7 C33 C38 -173.8(7) . . . . ?
Fe1 N8 C34 C35 98.1(8) . . . . ?
Fe1 N8 C34 C33 -26.9(10) . . . . ?
N7 C33 C34 N8 50.8(11) . . . . ?
C38 C33 C34 N8 176.8(9) . . . . ?
N7 C33 C34 C35 -73.9(10) . . . . ?
C38 C33 C34 C35 52.1(11) . . . . ?
N8 C34 C35 C36 -175.2(9) . . . . ?
C33 C34 C35 C36 -52.2(12) . . . . ?
C37 C36 C35 C34 53.4(15) . . . . ?
C36 C37 C38 C33 56.4(14) . . . . ?
N7 C33 C38 C37 69.1(12) . . . . ?
C34 C33 C38 C37 -54.9(13) . . . . ?
C41 N9 C39 O5 173.9(9) . . . . ?
C40 N9 C39 O5 5.6(12) . . . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.087

