# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1875120'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro de Qu?mica Estrutural, Instituto Superior T?cnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2018-10-24 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H34 Cl Fe N3'
_chemical_formula_sum            'C30 H34 Cl Fe N3'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         527.90

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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.9968(3)
_cell_length_b                   18.4440(8)
_cell_length_c                   9.3737(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.856(2)
_cell_angle_gamma                90
_cell_volume                     1375.21(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5836
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      31.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26240
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         35.804
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12266
_reflns_number_gt                8628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(13)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12266
_refine_ls_number_parameters     323
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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 0.47977(3) 0.51538(2) 0.31522(4) 0.02052(7) Uani 1 1 d . . . . .
CL1 Cl 0.31364(8) 0.48324(4) 0.42225(9) 0.04005(17) Uani 1 1 d . . . . .
N1 N 0.4961(2) 0.49093(11) 0.1118(2) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.7246(2) 0.50024(10) 0.5008(2) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.4088(2) 0.61685(11) 0.1981(2) 0.0217(4) Uani 1 1 d . . . . .
C14 C 0.3600(3) 0.68271(13) 0.2471(3) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.5311(3) 0.43521(13) 0.0382(3) 0.0227(5) Uani 1 1 d . . . . .
C1 C 0.5823(3) 0.36346(13) 0.1167(3) 0.0231(5) Uani 1 1 d . . . . .
C6 C 0.4148(3) 0.61589(14) 0.0633(3) 0.0230(5) Uani 1 1 d . . . . .
H6 H 0.389235 0.657349 -0.000278 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4801(3) 0.73690(14) 0.3271(3) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.4607(3) 0.55082(14) 0.0132(3) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.4705(3) 0.32196(15) 0.1498(3) 0.0283(5) Uani 1 1 d . . . . .
C15 C 0.1934(3) 0.68991(14) 0.2200(3) 0.0254(5) Uani 1 1 d . . . . .
C30 C 0.7587(3) 0.49707(13) 0.6563(3) 0.0269(5) Uani 1 1 d . . . . .
H30 H 0.670589 0.502524 0.681058 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0604(3) 0.63339(16) 0.1270(3) 0.0331(6) Uani 1 1 d . . . . .
H20 H 0.118695 0.588110 0.129891 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4308(3) 0.79864(15) 0.3804(3) 0.0304(5) Uani 1 1 d . . . . .
H18 H 0.508655 0.835046 0.433853 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4724(3) 0.53192(14) -0.1259(3) 0.0277(6) Uani 1 1 d . . . . .
H3 H 0.454175 0.562163 -0.211959 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9178(3) 0.48613(17) 0.7804(3) 0.0348(6) Uani 1 1 d . . . . .
H29 H 0.936066 0.483893 0.886439 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2667(4) 0.80602(16) 0.3541(4) 0.0328(6) Uani 1 1 d . . . . .
H17 H 0.235028 0.847145 0.390551 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5166(3) 0.45923(16) -0.1100(3) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.533447 0.431432 -0.183952 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7457(3) 0.33727(16) 0.1632(3) 0.0325(6) Uani 1 1 d . . . . .
C16 C 0.1509(3) 0.75273(15) 0.2743(3) 0.0313(6) Uani 1 1 d . . . . .
H16 H 0.040758 0.758848 0.255987 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8541(3) 0.49155(17) 0.4691(3) 0.0346(6) Uani 1 1 d . . . . .
H26 H 0.833235 0.492901 0.362114 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6864(5) 0.23218(18) 0.2818(4) 0.0433(8) Uani 1 1 d . . . . .
H9 H 0.722075 0.188934 0.338873 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7491(4) 0.7964(2) 0.3562(5) 0.0484(9) Uani 1 1 d . . . . .
H24A H 0.752277 0.830196 0.435521 0.073 Uiso 1 1 calc R U . . .
H24B H 0.687778 0.817261 0.250626 0.073 Uiso 1 1 calc R U . . .
H24C H 0.861721 0.785619 0.376660 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7939(4) 0.27203(18) 0.2463(4) 0.0431(8) Uani 1 1 d . . . . .
H10 H 0.902132 0.254798 0.278868 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6621(3) 0.72644(16) 0.3656(3) 0.0314(6) Uani 1 1 d . . . . .
H23 H 0.664855 0.692171 0.286954 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0500(3) 0.47853(19) 0.7460(4) 0.0413(7) Uani 1 1 d . . . . .
H28 H 1.159126 0.472088 0.828265 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2914(3) 0.34598(17) 0.0935(4) 0.0397(7) Uani 1 1 d . . . . .
H13A H 0.290506 0.388454 0.152325 0.060 Uiso 1 1 calc R U . . .
H13B H 0.229919 0.307845 0.112130 0.060 Uiso 1 1 calc R U . . .
H13C H 0.239962 0.356938 -0.019624 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5258(4) 0.25691(17) 0.2322(4) 0.0398(7) Uani 1 1 d . . . . .
H8 H 0.452358 0.229405 0.254298 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7585(4) 0.69253(18) 0.5331(4) 0.0469(8) Uani 1 1 d . . . . .
H25A H 0.700363 0.649999 0.539390 0.070 Uiso 1 1 calc R U . . .
H25B H 0.766307 0.726860 0.613311 0.070 Uiso 1 1 calc R U . . .
H25C H 0.869488 0.679450 0.551874 0.070 Uiso 1 1 calc R U . . .
C12 C 0.8680(4) 0.3778(2) 0.1247(4) 0.0489(9) Uani 1 1 d . . . . .
H12A H 0.847290 0.365950 0.017286 0.073 Uiso 1 1 calc R U . . .
H12B H 0.980743 0.364213 0.200155 0.073 Uiso 1 1 calc R U . . .
H12C H 0.853781 0.428984 0.132253 0.073 Uiso 1 1 calc R U . . .
C27 C 1.0170(3) 0.4807(2) 0.5879(4) 0.0464(8) Uani 1 1 d . . . . .
H27 H 1.103510 0.474885 0.560942 0.056 Uiso 1 1 calc R U . . .
C22 C -0.0566(5) 0.6179(2) 0.1996(6) 0.0651(11) Uani 1 1 d . . . . .
H22A H -0.127994 0.659079 0.183651 0.098 Uiso 1 1 calc R U . . .
H22B H 0.008847 0.608612 0.313029 0.098 Uiso 1 1 calc R U . . .
H22C H -0.124517 0.576247 0.147830 0.098 Uiso 1 1 calc R U . . .
C21 C -0.0357(5) 0.6569(2) -0.0477(4) 0.0593(10) Uani 1 1 d . . . . .
H21A H 0.038801 0.657632 -0.094853 0.089 Uiso 1 1 calc R U . . .
H21B H -0.081131 0.704515 -0.053232 0.089 Uiso 1 1 calc R U . . .
H21C H -0.125718 0.623399 -0.105845 0.089 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 N1 2.0308(19) . ?
FE1 N3 2.0917(18) . ?
FE1 N2 2.112(2) . ?
FE1 CL1 2.2345(7) . ?
N1 C5 1.354(3) . ?
N1 C2 1.378(3) . ?
N3 C26 1.340(3) . ?
N3 C30 1.342(3) . ?
N2 C6 1.289(3) . ?
N2 C14 1.438(3) . ?
C14 C19 1.404(4) . ?
C14 C15 1.404(3) . ?
C5 C4 1.405(4) . ?
C5 C1 1.479(3) . ?
C1 C11 1.409(3) . ?
C1 C7 1.410(3) . ?
C6 C2 1.419(3) . ?
C6 H6 0.9300 . ?
C19 C18 1.396(4) . ?
C19 C23 1.516(3) . ?
C2 C3 1.401(3) . ?
C7 C8 1.387(4) . ?
C7 C13 1.508(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.518(4) . ?
C30 C29 1.374(4) . ?
C30 H30 0.9300 . ?
C20 C21 1.515(4) . ?
C20 C22 1.524(4) . ?
C20 H20 0.9800 . ?
C18 C17 1.385(4) . ?
C18 H18 0.9300 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9300 . ?
C29 C28 1.377(4) . ?
C29 H29 0.9300 . ?
C17 C16 1.372(4) . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
C11 C10 1.388(4) . ?
C11 C12 1.506(4) . ?
C16 H16 0.9300 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C9 C8 1.373(5) . ?
C9 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C24 C23 1.533(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C10 H10 0.9300 . ?
C23 C25 1.529(4) . ?
C23 H23 0.9800 . ?
C28 C27 1.369(4) . ?
C28 H28 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C27 H27 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
N1 FE1 N3 103.96(7) . . ?
N1 FE1 N2 81.12(8) . . ?
N3 FE1 N2 119.72(8) . . ?
N1 FE1 CL1 136.05(6) . . ?
N3 FE1 CL1 104.85(5) . . ?
N2 FE1 CL1 111.43(5) . . ?
C5 N1 C2 107.64(18) . . ?
C5 N1 FE1 141.51(17) . . ?
C2 N1 FE1 110.85(14) . . ?
C26 N3 C30 117.0(2) . . ?
C26 N3 FE1 121.19(17) . . ?
C30 N3 FE1 121.77(14) . . ?
C6 N2 C14 118.9(2) . . ?
C6 N2 FE1 110.87(16) . . ?
C14 N2 FE1 130.21(15) . . ?
C19 C14 C15 121.3(2) . . ?
C19 C14 N2 119.9(2) . . ?
C15 C14 N2 118.8(2) . . ?
N1 C5 C4 109.1(2) . . ?
N1 C5 C1 121.2(2) . . ?
C4 C5 C1 129.6(2) . . ?
C11 C1 C7 119.6(2) . . ?
C11 C1 C5 119.9(2) . . ?
C7 C1 C5 120.5(2) . . ?
N2 C6 C2 119.2(2) . . ?
N2 C6 H6 120.4 . . ?
C2 C6 H6 120.4 . . ?
C18 C19 C14 118.5(2) . . ?
C18 C19 C23 120.5(2) . . ?
C14 C19 C23 120.9(2) . . ?
N1 C2 C3 109.3(2) . . ?
N1 C2 C6 117.9(2) . . ?
C3 C2 C6 132.8(2) . . ?
C8 C7 C1 119.0(2) . . ?
C8 C7 C13 119.7(2) . . ?
C1 C7 C13 121.3(2) . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 C20 120.3(2) . . ?
C14 C15 C20 121.8(2) . . ?
N3 C30 C29 123.0(2) . . ?
N3 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C21 C20 C15 108.8(3) . . ?
C21 C20 C22 111.9(3) . . ?
C15 C20 C22 113.4(2) . . ?
C21 C20 H20 107.5 . . ?
C15 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C4 C3 C2 106.4(2) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C3 C4 C5 107.5(2) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
C10 C11 C1 118.6(3) . . ?
C10 C11 C12 119.5(3) . . ?
C1 C11 C12 121.9(3) . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N3 C26 C27 122.9(3) . . ?
N3 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C19 C23 C25 109.1(2) . . ?
C19 C23 C24 113.8(2) . . ?
C25 C23 C24 110.1(3) . . ?
C19 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C27 C28 C29 118.4(2) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C6 N2 C14 C19 -83.8(3) . . . . ?
FE1 N2 C14 C19 95.3(2) . . . . ?
C6 N2 C14 C15 99.0(3) . . . . ?
FE1 N2 C14 C15 -81.8(3) . . . . ?
C2 N1 C5 C4 -0.6(2) . . . . ?
FE1 N1 C5 C4 179.82(18) . . . . ?
C2 N1 C5 C1 177.13(19) . . . . ?
FE1 N1 C5 C1 -2.5(4) . . . . ?
N1 C5 C1 C11 -114.0(3) . . . . ?
C4 C5 C1 C11 63.2(3) . . . . ?
N1 C5 C1 C7 64.0(3) . . . . ?
C4 C5 C1 C7 -118.8(3) . . . . ?
C14 N2 C6 C2 -179.2(2) . . . . ?
FE1 N2 C6 C2 1.5(3) . . . . ?
C15 C14 C19 C18 0.2(4) . . . . ?
N2 C14 C19 C18 -176.8(2) . . . . ?
C15 C14 C19 C23 175.9(2) . . . . ?
N2 C14 C19 C23 -1.2(3) . . . . ?
C5 N1 C2 C3 0.5(2) . . . . ?
FE1 N1 C2 C3 -179.73(15) . . . . ?
C5 N1 C2 C6 178.06(19) . . . . ?
FE1 N1 C2 C6 -2.2(2) . . . . ?
N2 C6 C2 N1 0.4(3) . . . . ?
N2 C6 C2 C3 177.2(2) . . . . ?
C11 C1 C7 C8 1.9(4) . . . . ?
C5 C1 C7 C8 -176.1(2) . . . . ?
C11 C1 C7 C13 -176.4(3) . . . . ?
C5 C1 C7 C13 5.5(4) . . . . ?
C19 C14 C15 C16 0.3(4) . . . . ?
N2 C14 C15 C16 177.4(2) . . . . ?
C19 C14 C15 C20 177.1(2) . . . . ?
N2 C14 C15 C20 -5.7(3) . . . . ?
C26 N3 C30 C29 0.6(4) . . . . ?
FE1 N3 C30 C29 179.0(2) . . . . ?
C16 C15 C20 C21 81.5(3) . . . . ?
C14 C15 C20 C21 -95.3(3) . . . . ?
C16 C15 C20 C22 -43.7(4) . . . . ?
C14 C15 C20 C22 139.6(3) . . . . ?
C14 C19 C18 C17 -0.2(4) . . . . ?
C23 C19 C18 C17 -175.9(3) . . . . ?
N1 C2 C3 C4 -0.3(3) . . . . ?
C6 C2 C3 C4 -177.3(2) . . . . ?
N3 C30 C29 C28 0.5(4) . . . . ?
C19 C18 C17 C16 -0.4(4) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
N1 C5 C4 C3 0.4(3) . . . . ?
C1 C5 C4 C3 -177.1(2) . . . . ?
C7 C1 C11 C10 -2.3(4) . . . . ?
C5 C1 C11 C10 175.7(2) . . . . ?
C7 C1 C11 C12 177.4(3) . . . . ?
C5 C1 C11 C12 -4.6(4) . . . . ?
C18 C17 C16 C15 1.0(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C20 C15 C16 C17 -177.9(3) . . . . ?
C30 N3 C26 C27 -0.8(4) . . . . ?
FE1 N3 C26 C27 -179.3(3) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C1 C11 C10 C9 1.0(4) . . . . ?
C12 C11 C10 C9 -178.7(3) . . . . ?
C18 C19 C23 C25 84.5(3) . . . . ?
C14 C19 C23 C25 -91.0(3) . . . . ?
C18 C19 C23 C24 -38.8(4) . . . . ?
C14 C19 C23 C24 145.6(3) . . . . ?
C30 C29 C28 C27 -1.3(5) . . . . ?
C10 C9 C8 C7 -1.3(5) . . . . ?
C1 C7 C8 C9 0.0(4) . . . . ?
C13 C7 C8 C9 178.3(3) . . . . ?
C29 C28 C27 C26 1.1(5) . . . . ?
N3 C26 C27 C28 0.0(5) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1908799'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro
Portugal
;
_audit_update_record             
;
2019-04-08 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Crystal of poor diffracting quality
;
# Added during the CSD deposition process: Monday 08 April 2019 09:26 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H51 Fe N2'
_chemical_formula_sum            'C39 H51 Fe N2'
_chemical_formula_weight         603.66

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'
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                   9.606(6)
_cell_length_b                   10.504(6)
_cell_length_c                   17.317(10)
_cell_angle_alpha                103.90(2)
_cell_angle_beta                 93.89(3)
_cell_angle_gamma                91.43(3)
_cell_volume                     1690.7(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    1420
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      21.35

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             650
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.474
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9187
_diffrn_reflns_av_unetI/netI     0.1694
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.430
_diffrn_reflns_theta_max         25.911
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.864
_reflns_number_total             5568
_reflns_number_gt                3147
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_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)+(0.2000P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.72(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5568
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.1314
_refine_ls_wR_factor_ref         0.3628
_refine_ls_wR_factor_gt          0.3289
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.09539(15) 0.17390(11) 0.28313(7) 0.0420(6) Uani 1 1 d . . . . .
N2 N -0.0941(9) 0.2012(6) 0.3204(4) 0.0385(18) Uani 1 1 d . . . . .
N1 N 0.0565(9) 0.3300(6) 0.2422(4) 0.045(2) Uani 1 1 d . . . . .
C2 C -0.0711(10) 0.3776(8) 0.2620(5) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.5094(12) 0.3577(9) 0.0934(5) 0.050(3) Uani 1 1 d . . . . .
C1 C 0.2503(11) 0.3880(8) 0.1640(5) 0.041(2) Uani 1 1 d . . . . .
C34 C 0.1112(12) -0.0181(8) 0.2963(6) 0.051(3) Uani 1 1 d . . . . .
H34 H 0.045181 -0.079991 0.303044 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0267(12) 0.5099(8) 0.1954(5) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.040403 0.576857 0.169629 0.061 Uiso 1 1 calc R U . . .
C6 C -0.1484(12) 0.3050(8) 0.3055(5) 0.047(3) Uani 1 1 d . . . . .
H6 H -0.235119 0.331290 0.322704 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1776(11) 0.0776(8) 0.3653(5) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.150609 0.077157 0.415795 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3779(11) 0.4587(8) 0.2041(5) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.1187(10) 0.4109(8) 0.2009(4) 0.037(2) Uani 1 1 d . . . . .
C33 C 0.1472(13) -0.0157(9) 0.2217(6) 0.058(3) Uani 1 1 d . . . . .
H33 H 0.107299 -0.077554 0.177441 0.069 Uiso 1 1 calc R U . . .
C26 C -0.1606(12) 0.1733(8) 0.4507(5) 0.049(3) Uani 1 1 d . . . . .
C11 C 0.2600(11) 0.3043(8) 0.0878(5) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.5018(12) 0.4396(9) 0.1670(5) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.582756 0.484473 0.193244 0.064 Uiso 1 1 calc R U . . .
C30 C -0.2603(11) -0.0349(8) 0.2354(5) 0.047(2) Uani 1 1 d . . . . .
H30 H -0.183600 0.006717 0.214566 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3140(11) 0.1697(9) 0.2772(6) 0.052(2) Uani 1 1 d . . . . .
H37 H 0.381139 0.228539 0.267949 0.062 Uiso 1 1 calc R U . . .
C22 C -0.2533(11) 0.0155(8) 0.3258(5) 0.044(2) Uani 1 1 d . . . . .
C21 C -0.1715(11) 0.1286(8) 0.3656(5) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.3847(11) 0.2888(9) 0.0539(5) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.388386 0.231977 0.003927 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1264(11) 0.2378(8) 0.0413(5) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.059865 0.227680 0.080103 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3706(12) 0.5557(10) 0.2846(5) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.291879 0.528072 0.310811 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6468(13) 0.3381(9) 0.0552(6) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.711997 0.408586 0.085393 0.067 Uiso 1 1 calc R U . . .
C23 C -0.3313(12) -0.0448(9) 0.3724(6) 0.051(3) Uani 1 1 d . . . . .
H23 H -0.388624 -0.117808 0.347574 0.061 Uiso 1 1 calc R U . . .
C25 C -0.2471(14) 0.1046(9) 0.4918(6) 0.061(3) Uani 1 1 d . . . . .
H25 H -0.248104 0.133629 0.546890 0.073 Uiso 1 1 calc R U . . .
C24 C -0.3274(12) -0.0010(9) 0.4535(6) 0.056(3) Uani 1 1 d . . . . .
H24 H -0.381076 -0.044892 0.482503 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0634(14) 0.3285(10) -0.0079(6) 0.067(3) Uani 1 1 d . . . . .
H13A H 0.131429 0.349577 -0.041492 0.100 Uiso 1 1 calc R U . . .
H13B H 0.036231 0.407778 0.027360 0.100 Uiso 1 1 calc R U . . .
H13C H -0.017097 0.285046 -0.040330 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2830(12) 0.1723(9) 0.3579(5) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.1475(13) 0.1017(9) -0.0115(6) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.058480 0.056045 -0.027601 0.091 Uiso 1 1 calc R U . . .
H14B H 0.204778 0.053080 0.017781 0.091 Uiso 1 1 calc R U . . .
H14C H 0.192458 0.110420 -0.057927 0.091 Uiso 1 1 calc R U . . .
C31 C -0.3996(13) 0.0002(10) 0.1989(6) 0.062(3) Uani 1 1 d . . . . .
H31A H -0.475090 -0.042852 0.217573 0.092 Uiso 1 1 calc R U . . .
H31B H -0.402119 -0.027989 0.141758 0.092 Uiso 1 1 calc R U . . .
H31C H -0.408843 0.093522 0.214350 0.092 Uiso 1 1 calc R U . . .
C19 C 0.3457(14) 0.6890(11) 0.2735(6) 0.069(3) Uani 1 1 d . . . . .
H19A H 0.419310 0.715761 0.245249 0.104 Uiso 1 1 calc R U . . .
H19B H 0.343763 0.749543 0.324657 0.104 Uiso 1 1 calc R U . . .
H19C H 0.257836 0.688115 0.243385 0.104 Uiso 1 1 calc R U . . .
C3 C -0.0901(12) 0.4894(8) 0.2359(5) 0.047(3) Uani 1 1 d . . . . .
H3 H -0.166656 0.542228 0.243581 0.057 Uiso 1 1 calc R U . . .
C27 C -0.0719(12) 0.2924(8) 0.4947(5) 0.052(3) Uani 1 1 d . . . . .
H27 H -0.005575 0.312362 0.458227 0.062 Uiso 1 1 calc R U . . .
C32 C -0.2465(14) -0.1854(9) 0.2125(6) 0.062(3) Uani 1 1 d . . . . .
H32A H -0.327656 -0.227340 0.226617 0.094 Uiso 1 1 calc R U . . .
H32B H -0.164776 -0.207806 0.240625 0.094 Uiso 1 1 calc R U . . .
H32C H -0.238572 -0.214471 0.156095 0.094 Uiso 1 1 calc R U . . .
C20 C 0.5046(13) 0.5629(11) 0.3405(6) 0.066(3) Uani 1 1 d . . . . .
H20A H 0.584215 0.580715 0.313579 0.099 Uiso 1 1 calc R U . . .
H20B H 0.514504 0.480643 0.354926 0.099 Uiso 1 1 calc R U . . .
H20C H 0.498203 0.631730 0.387805 0.099 Uiso 1 1 calc R U . . .
C16 C 0.6407(16) 0.3468(13) -0.0358(8) 0.087(4) Uani 1 1 d . . . . .
H16A H 0.733795 0.347370 -0.052718 0.131 Uiso 1 1 calc R U . . .
H16B H 0.597028 0.425863 -0.040861 0.131 Uiso 1 1 calc R U . . .
H16C H 0.587646 0.272216 -0.068547 0.131 Uiso 1 1 calc R U . . .
C29 C 0.0133(14) 0.2685(11) 0.5694(6) 0.071(3) Uani 1 1 d . . . . .
H29A H -0.049486 0.257390 0.608284 0.106 Uiso 1 1 calc R U . . .
H29B H 0.076294 0.342592 0.591812 0.106 Uiso 1 1 calc R U . . .
H29C H 0.065583 0.190964 0.553980 0.106 Uiso 1 1 calc R U . . .
C28 C -0.1609(15) 0.4115(10) 0.5200(7) 0.074(4) Uani 1 1 d . . . . .
H28A H -0.234914 0.389956 0.549776 0.111 Uiso 1 1 calc R U . . .
H28B H -0.199870 0.436172 0.473432 0.111 Uiso 1 1 calc R U . . .
H28C H -0.103719 0.483254 0.552624 0.111 Uiso 1 1 calc R U . . .
C38 C 0.2427(13) 0.0782(10) 0.2120(6) 0.062(3) Uani 1 1 d . . . . .
H38 H 0.261185 0.081701 0.160493 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7097(15) 0.2121(12) 0.0594(8) 0.081(4) Uani 1 1 d . . . . .
H17A H 0.723352 0.207941 0.114204 0.121 Uiso 1 1 calc R U . . .
H17B H 0.798030 0.206553 0.036297 0.121 Uiso 1 1 calc R U . . .
H17C H 0.648399 0.140314 0.030602 0.121 Uiso 1 1 calc R U . . .
C39 C 0.3487(15) 0.2697(11) 0.4298(7) 0.074(4) Uani 1 1 d . . . . .
H39A H 0.439928 0.242469 0.443344 0.111 Uiso 1 1 calc R U . . .
H39B H 0.291737 0.274543 0.473733 0.111 Uiso 1 1 calc R U . . .
H39C H 0.356589 0.354400 0.418244 0.111 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 N1 1.971(7) . ?
Fe1 N2 1.977(8) . ?
Fe1 C38 2.060(11) . ?
Fe1 C35 2.062(8) . ?
Fe1 C34 2.091(8) . ?
Fe1 C33 2.110(9) . ?
Fe1 C37 2.110(11) . ?
Fe1 C36 2.149(10) . ?
N2 C6 1.293(11) . ?
N2 C21 1.443(11) . ?
N1 C2 1.369(12) . ?
N1 C5 1.383(11) . ?
C2 C3 1.368(12) . ?
C2 C6 1.423(12) . ?
C9 C8 1.363(13) . ?
C9 C10 1.425(14) . ?
C9 C15 1.513(15) . ?
C1 C11 1.409(12) . ?
C1 C5 1.456(13) . ?
C1 C7 1.458(14) . ?
C34 C33 1.365(14) . ?
C34 C35 1.460(14) . ?
C34 H34 0.9300 . ?
C4 C5 1.398(12) . ?
C4 C3 1.401(15) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C35 C36 1.435(14) . ?
C35 H35 0.9300 . ?
C7 C8 1.387(14) . ?
C7 C18 1.523(12) . ?
C33 C38 1.378(16) . ?
C33 H33 0.9300 . ?
C26 C25 1.419(14) . ?
C26 C21 1.431(12) . ?
C26 C27 1.507(13) . ?
C11 C10 1.366(13) . ?
C11 C12 1.525(14) . ?
C8 H8 0.9300 . ?
C30 C22 1.524(12) . ?
C30 C31 1.532(14) . ?
C30 C32 1.545(12) . ?
C30 H30 0.9800 . ?
C37 C38 1.418(15) . ?
C37 C36 1.442(13) . ?
C37 H37 0.9300 . ?
C22 C23 1.385(13) . ?
C22 C21 1.411(13) . ?
C10 H10 0.9300 . ?
C12 C14 1.527(13) . ?
C12 C13 1.533(13) . ?
C12 H12 0.9800 . ?
C18 C19 1.482(15) . ?
C18 C20 1.546(15) . ?
C18 H18 0.9800 . ?
C15 C17 1.485(14) . ?
C15 C16 1.597(15) . ?
C15 H15 0.9800 . ?
C23 C24 1.366(13) . ?
C23 H23 0.9300 . ?
C25 C24 1.341(15) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C36 C39 1.498(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 H3 0.9300 . ?
C27 C28 1.526(15) . ?
C27 C29 1.558(14) . ?
C27 H27 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C38 H38 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
N1 Fe1 N2 82.7(3) . . ?
N1 Fe1 C38 104.6(4) . . ?
N2 Fe1 C38 154.9(4) . . ?
N1 Fe1 C35 154.4(3) . . ?
N2 Fe1 C35 99.3(4) . . ?
C38 Fe1 C35 84.4(4) . . ?
N1 Fe1 C34 164.4(3) . . ?
N2 Fe1 C34 96.7(4) . . ?
C38 Fe1 C34 69.8(4) . . ?
C35 Fe1 C34 41.2(4) . . ?
N1 Fe1 C33 129.8(3) . . ?
N2 Fe1 C33 119.1(4) . . ?
C38 Fe1 C33 38.6(4) . . ?
C35 Fe1 C33 71.5(4) . . ?
C34 Fe1 C33 37.9(4) . . ?
N1 Fe1 C37 100.2(4) . . ?
N2 Fe1 C37 163.9(3) . . ?
C38 Fe1 C37 39.7(4) . . ?
C35 Fe1 C37 71.2(4) . . ?
C34 Fe1 C37 84.6(4) . . ?
C33 Fe1 C37 71.1(4) . . ?
N1 Fe1 C36 119.5(3) . . ?
N2 Fe1 C36 125.5(3) . . ?
C38 Fe1 C36 72.2(4) . . ?
C35 Fe1 C36 39.8(4) . . ?
C34 Fe1 C36 73.4(4) . . ?
C33 Fe1 C36 85.6(4) . . ?
C37 Fe1 C36 39.6(4) . . ?
C6 N2 C21 117.9(9) . . ?
C6 N2 Fe1 112.7(7) . . ?
C21 N2 Fe1 129.2(6) . . ?
C2 N1 C5 108.2(7) . . ?
C2 N1 Fe1 111.5(6) . . ?
C5 N1 Fe1 140.3(7) . . ?
C3 C2 N1 109.3(8) . . ?
C3 C2 C6 135.6(10) . . ?
N1 C2 C6 115.1(8) . . ?
C8 C9 C10 118.2(10) . . ?
C8 C9 C15 121.0(9) . . ?
C10 C9 C15 120.8(8) . . ?
C11 C1 C5 122.7(8) . . ?
C11 C1 C7 117.3(9) . . ?
C5 C1 C7 119.9(7) . . ?
C33 C34 C35 119.3(10) . . ?
C33 C34 Fe1 71.8(5) . . ?
C35 C34 Fe1 68.3(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
Fe1 C34 H34 132.4 . . ?
C5 C4 C3 107.2(8) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
N2 C6 C2 117.9(10) . . ?
N2 C6 H6 121.1 . . ?
C2 C6 H6 121.1 . . ?
C36 C35 C34 122.3(8) . . ?
C36 C35 Fe1 73.4(5) . . ?
C34 C35 Fe1 70.5(5) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
Fe1 C35 H35 129.9 . . ?
C8 C7 C1 119.4(8) . . ?
C8 C7 C18 121.6(9) . . ?
C1 C7 C18 119.0(9) . . ?
N1 C5 C4 107.7(9) . . ?
N1 C5 C1 125.2(8) . . ?
C4 C5 C1 126.8(8) . . ?
C34 C33 C38 120.0(9) . . ?
C34 C33 Fe1 70.3(5) . . ?
C38 C33 Fe1 68.8(6) . . ?
C34 C33 H33 120.0 . . ?
C38 C33 H33 120.0 . . ?
Fe1 C33 H33 134.4 . . ?
C25 C26 C21 115.9(8) . . ?
C25 C26 C27 121.2(8) . . ?
C21 C26 C27 122.7(8) . . ?
C10 C11 C1 121.0(9) . . ?
C10 C11 C12 120.3(8) . . ?
C1 C11 C12 118.6(9) . . ?
C9 C8 C7 122.5(10) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C22 C30 C31 109.6(8) . . ?
C22 C30 C32 110.2(7) . . ?
C31 C30 C32 109.7(8) . . ?
C22 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
C32 C30 H30 109.1 . . ?
C38 C37 C36 120.4(9) . . ?
C38 C37 Fe1 68.2(7) . . ?
C36 C37 Fe1 71.7(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
Fe1 C37 H37 133.6 . . ?
C23 C22 C21 116.8(8) . . ?
C23 C22 C30 121.5(8) . . ?
C21 C22 C30 121.7(8) . . ?
C22 C21 C26 121.7(8) . . ?
C22 C21 N2 120.0(7) . . ?
C26 C21 N2 118.3(7) . . ?
C11 C10 C9 121.6(8) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C11 C12 C14 113.7(9) . . ?
C11 C12 C13 108.7(8) . . ?
C14 C12 C13 111.0(8) . . ?
C11 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C19 C18 C7 110.3(8) . . ?
C19 C18 C20 108.4(9) . . ?
C7 C18 C20 113.1(9) . . ?
C19 C18 H18 108.3 . . ?
C7 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C17 C15 C9 113.1(9) . . ?
C17 C15 C16 107.5(10) . . ?
C9 C15 C16 114.9(9) . . ?
C17 C15 H15 107.0 . . ?
C9 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C24 C23 C22 122.6(9) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C24 C25 C26 121.9(9) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C24 C23 120.8(9) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C35 C36 C37 115.1(8) . . ?
C35 C36 C39 121.1(9) . . ?
C37 C36 C39 123.7(10) . . ?
C35 C36 Fe1 66.8(5) . . ?
C37 C36 Fe1 68.8(6) . . ?
C39 C36 Fe1 132.2(8) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C3 C4 107.6(9) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C26 C27 C28 111.2(10) . . ?
C26 C27 C29 112.2(8) . . ?
C28 C27 C29 109.4(8) . . ?
C26 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C38 C37 122.7(10) . . ?
C33 C38 Fe1 72.7(7) . . ?
C37 C38 Fe1 72.1(6) . . ?
C33 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
Fe1 C38 H38 129.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 C2 C3 -1.5(9) . . . . ?
Fe1 N1 C2 C3 177.0(6) . . . . ?
C5 N1 C2 C6 -179.6(7) . . . . ?
Fe1 N1 C2 C6 -1.2(9) . . . . ?
C21 N2 C6 C2 179.1(7) . . . . ?
Fe1 N2 C6 C2 3.5(10) . . . . ?
C3 C2 C6 N2 -179.1(9) . . . . ?
N1 C2 C6 N2 -1.6(11) . . . . ?
C33 C34 C35 C36 -1.9(14) . . . . ?
Fe1 C34 C35 C36 -54.4(8) . . . . ?
C33 C34 C35 Fe1 52.5(8) . . . . ?
C11 C1 C7 C8 -0.9(12) . . . . ?
C5 C1 C7 C8 -177.7(7) . . . . ?
C11 C1 C7 C18 176.8(7) . . . . ?
C5 C1 C7 C18 0.0(12) . . . . ?
C2 N1 C5 C4 -0.1(9) . . . . ?
Fe1 N1 C5 C4 -177.8(7) . . . . ?
C2 N1 C5 C1 -174.9(7) . . . . ?
Fe1 N1 C5 C1 7.4(14) . . . . ?
C3 C4 C5 N1 1.6(9) . . . . ?
C3 C4 C5 C1 176.2(8) . . . . ?
C11 C1 C5 N1 82.7(10) . . . . ?
C7 C1 C5 N1 -100.7(10) . . . . ?
C11 C1 C5 C4 -91.0(11) . . . . ?
C7 C1 C5 C4 85.6(11) . . . . ?
C35 C34 C33 C38 -1.5(15) . . . . ?
Fe1 C34 C33 C38 49.4(9) . . . . ?
C35 C34 C33 Fe1 -50.9(8) . . . . ?
C5 C1 C11 C10 177.7(7) . . . . ?
C7 C1 C11 C10 1.1(12) . . . . ?
C5 C1 C11 C12 1.6(11) . . . . ?
C7 C1 C11 C12 -175.0(7) . . . . ?
C10 C9 C8 C7 -0.4(13) . . . . ?
C15 C9 C8 C7 -179.2(8) . . . . ?
C1 C7 C8 C9 0.6(13) . . . . ?
C18 C7 C8 C9 -177.0(8) . . . . ?
C31 C30 C22 C23 73.4(11) . . . . ?
C32 C30 C22 C23 -47.5(13) . . . . ?
C31 C30 C22 C21 -104.0(10) . . . . ?
C32 C30 C22 C21 135.1(10) . . . . ?
C23 C22 C21 C26 4.9(14) . . . . ?
C30 C22 C21 C26 -177.6(9) . . . . ?
C23 C22 C21 N2 -176.2(9) . . . . ?
C30 C22 C21 N2 1.2(14) . . . . ?
C25 C26 C21 C22 -5.9(15) . . . . ?
C27 C26 C21 C22 178.9(9) . . . . ?
C25 C26 C21 N2 175.3(10) . . . . ?
C27 C26 C21 N2 0.0(15) . . . . ?
C6 N2 C21 C22 98.5(10) . . . . ?
Fe1 N2 C21 C22 -86.7(10) . . . . ?
C6 N2 C21 C26 -82.6(11) . . . . ?
Fe1 N2 C21 C26 92.1(10) . . . . ?
C1 C11 C10 C9 -0.9(13) . . . . ?
C12 C11 C10 C9 175.1(8) . . . . ?
C8 C9 C10 C11 0.6(13) . . . . ?
C15 C9 C10 C11 179.4(8) . . . . ?
C10 C11 C12 C14 36.7(11) . . . . ?
C1 C11 C12 C14 -147.2(8) . . . . ?
C10 C11 C12 C13 -87.6(10) . . . . ?
C1 C11 C12 C13 88.6(9) . . . . ?
C8 C7 C18 C19 86.4(12) . . . . ?
C1 C7 C18 C19 -91.2(11) . . . . ?
C8 C7 C18 C20 -35.2(13) . . . . ?
C1 C7 C18 C20 147.2(9) . . . . ?
C8 C9 C15 C17 102.9(12) . . . . ?
C10 C9 C15 C17 -75.8(12) . . . . ?
C8 C9 C15 C16 -133.1(10) . . . . ?
C10 C9 C15 C16 48.1(12) . . . . ?
C21 C22 C23 C24 -2.1(16) . . . . ?
C30 C22 C23 C24 -179.6(9) . . . . ?
C21 C26 C25 C24 4.1(16) . . . . ?
C27 C26 C25 C24 179.5(10) . . . . ?
C26 C25 C24 C23 -1.6(17) . . . . ?
C22 C23 C24 C25 0.5(17) . . . . ?
C34 C35 C36 C37 2.6(14) . . . . ?
Fe1 C35 C36 C37 -50.5(8) . . . . ?
C34 C35 C36 C39 179.7(9) . . . . ?
Fe1 C35 C36 C39 126.6(10) . . . . ?
C34 C35 C36 Fe1 53.1(8) . . . . ?
C38 C37 C36 C35 -0.1(14) . . . . ?
Fe1 C37 C36 C35 49.5(8) . . . . ?
C38 C37 C36 C39 -177.1(10) . . . . ?
Fe1 C37 C36 C39 -127.4(10) . . . . ?
C38 C37 C36 Fe1 -49.7(8) . . . . ?
N1 C2 C3 C4 2.5(10) . . . . ?
C6 C2 C3 C4 -179.9(9) . . . . ?
C5 C4 C3 C2 -2.5(10) . . . . ?
C25 C26 C27 C28 -74.5(12) . . . . ?
C21 C26 C27 C28 100.5(11) . . . . ?
C25 C26 C27 C29 48.4(14) . . . . ?
C21 C26 C27 C29 -136.6(10) . . . . ?
C34 C33 C38 C37 4.2(16) . . . . ?
Fe1 C33 C38 C37 54.2(9) . . . . ?
C34 C33 C38 Fe1 -50.1(9) . . . . ?
C36 C37 C38 C33 -3.3(16) . . . . ?
Fe1 C37 C38 C33 -54.5(10) . . . . ?
C36 C37 C38 Fe1 51.2(9) . . . . ?

_refine_diff_density_max         1.443
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.256

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1875121'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro de Qu?mica Estrutural, Instituto Superior T?cnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2018-10-24 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_1c                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        26% Check
RESPONSE: Structure of poor diffracting quality
;
# Added during the CSD deposition process: Wednesday 24 October 2018 02:48 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C46 H42 Cl Fe N3'
_chemical_formula_sum            'C46 H42 Cl Fe N3'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      150
_chemical_formula_weight         728.12

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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'
_chemical_absolute_configuration ?

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'

_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.
;

_cell_length_a                   20.583(4)
_cell_length_b                   11.705(3)
_cell_length_c                   19.314(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.648(6)
_cell_angle_gamma                90
_cell_volume                     4158.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    430
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      14.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.460
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11752
_diffrn_reflns_av_unetI/netI     0.4350
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         25.706
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             7703
_reflns_number_gt                2037
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_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)+(0.1226P)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         7703
_refine_ls_number_parameters     464
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.2834
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2617
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   0.723
_refine_ls_restrained_S_all      0.727
_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 0.26228(8) 0.69994(10) 0.33371(8) 0.0356(4) Uani 1 1 d . . . . .
Cl1 Cl 0.19178(15) 0.7331(2) 0.20818(14) 0.0550(8) Uani 1 1 d . . . . .
N1 N 0.3194(4) 0.5798(5) 0.4108(4) 0.0221(16) Uani 1 1 d . . . . .
N3 N 0.2070(4) 0.7691(5) 0.3934(5) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.3148(4) 0.4772(6) 0.4428(5) 0.025(2) Uani 1 1 d . . . . .
C1 C 0.2544(4) 0.3986(6) 0.3989(5) 0.022(2) Uani 1 1 d . U . . .
C7 C 0.2135(5) 0.3513(6) 0.4333(5) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.2263(5) 0.3822(8) 0.5131(5) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.2599(5) 0.3068(8) 0.5747(6) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.275712 0.235887 0.566537 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2699(7) 0.3367(8) 0.6469(6) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.291079 0.284309 0.687137 0.074 Uiso 1 1 calc R U . . .
C21 C 0.2493(5) 0.4425(8) 0.6624(6) 0.048(3) Uani 1 1 d . . . . .
H21 H 0.258094 0.461954 0.712541 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2157(6) 0.5184(9) 0.6025(6) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.200766 0.589147 0.612030 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2039(5) 0.4904(7) 0.5280(6) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.181417 0.542419 0.487868 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1559(4) 0.2713(6) 0.3905(6) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.130216 0.237155 0.414158 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1391(5) 0.2457(7) 0.3158(6) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.0808(6) 0.1607(9) 0.2714(7) 0.062(3) Uani 1 1 d . U . . .
C25 C 0.0189(7) 0.1647(8) 0.2800(7) 0.080(4) Uani 1 1 d . U . . .
H25 H 0.014986 0.220472 0.312280 0.096 Uiso 1 1 calc R U . . .
C29 C 0.0858(7) 0.0849(9) 0.2233(7) 0.077(4) Uani 1 1 d . U . . .
H29 H 0.128167 0.084026 0.217289 0.093 Uiso 1 1 calc R U . . .
C10 C 0.1786(5) 0.2898(7) 0.2827(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.167661 0.268648 0.232211 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2367(4) 0.3679(6) 0.3222(5) 0.030(2) Uani 1 1 d . U . . .
C12 C 0.2820(5) 0.4045(6) 0.2821(5) 0.027(2) Uani 1 1 d . U . . .
C13 C 0.2485(6) 0.4466(7) 0.2050(6) 0.053(3) Uani 1 1 d . . . . .
H13 H 0.198400 0.456850 0.179797 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2905(7) 0.4728(8) 0.1667(6) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.267904 0.497101 0.115455 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3624(7) 0.4632(7) 0.2032(6) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.390057 0.484303 0.178217 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3961(6) 0.4218(7) 0.2780(6) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.446145 0.411060 0.301957 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3562(5) 0.3959(6) 0.3182(5) 0.035(2) Uani 1 1 d . U . . .
H17 H 0.380048 0.372706 0.369647 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3772(5) 0.4545(7) 0.5093(5) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.385980 0.390216 0.540585 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4247(5) 0.5449(6) 0.5213(5) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.471575 0.553061 0.560933 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3866(5) 0.6213(6) 0.4607(4) 0.024(2) Uani 1 1 d . U . . .
C6 C 0.4095(5) 0.7282(6) 0.4425(4) 0.0224(19) Uani 1 1 d . U . . .
H6 H 0.455391 0.757780 0.473515 0.027 Uiso 1 1 calc R U . . .
N2 N 0.3634(4) 0.7826(5) 0.3807(4) 0.0275(17) Uani 1 1 d . . . . .
C30 C 0.3869(5) 0.8877(6) 0.3596(5) 0.027(2) Uani 1 1 d . U . . .
C31 C 0.4093(5) 0.8822(7) 0.2994(5) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.4324(5) 0.9839(7) 0.2809(5) 0.036(2) Uani 1 1 d . . . . .
H32 H 0.449317 0.983445 0.243689 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4309(5) 1.0860(7) 0.3163(6) 0.045(3) Uani 1 1 d . U . . .
H33 H 0.446281 1.152896 0.302132 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4070(5) 1.0892(7) 0.3720(5) 0.043(3) Uani 1 1 d . . . . .
H34 H 0.405298 1.158918 0.394273 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3855(5) 0.9916(6) 0.3959(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.3547(5) 1.0028(7) 0.4552(5) 0.040(3) Uani 1 1 d . . . . .
H36 H 0.351573 0.926155 0.473868 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4023(6) 1.0760(8) 0.5249(5) 0.059(3) Uani 1 1 d . . . . .
H38A H 0.404294 1.152537 0.508064 0.088 Uiso 1 1 calc R U . . .
H38B H 0.450475 1.044566 0.549422 0.088 Uiso 1 1 calc R U . . .
H38C H 0.382148 1.077012 0.561105 0.088 Uiso 1 1 calc R U . . .
C37 C 0.2781(5) 1.0525(8) 0.4155(6) 0.061(3) Uani 1 1 d . . . . .
H37A H 0.256361 1.049245 0.450220 0.092 Uiso 1 1 calc R U . . .
H37B H 0.249262 1.008994 0.369709 0.092 Uiso 1 1 calc R U . . .
H37C H 0.280418 1.130529 0.401416 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4121(5) 0.7695(6) 0.2636(5) 0.029(2) Uani 1 1 d . . . . .
H39 H 0.375846 0.719644 0.267974 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3923(5) 0.7793(7) 0.1782(5) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.346269 0.817342 0.151814 0.070 Uiso 1 1 calc R U . . .
H41B H 0.389059 0.704371 0.156775 0.070 Uiso 1 1 calc R U . . .
H41C H 0.428973 0.822538 0.172030 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4852(5) 0.7136(7) 0.3081(5) 0.043(2) Uani 1 1 d . . . . .
H40A H 0.522701 0.764249 0.310079 0.065 Uiso 1 1 calc R U . . .
H40B H 0.486912 0.643874 0.282752 0.065 Uiso 1 1 calc R U . . .
H40C H 0.492660 0.696982 0.359810 0.065 Uiso 1 1 calc R U . . .
C46 C 0.2332(6) 0.7613(7) 0.4695(6) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.276219 0.720829 0.496118 0.055 Uiso 1 1 calc R U . . .
C45 C 0.2015(7) 0.8087(9) 0.5124(6) 0.062(3) Uani 1 1 d . . . . .
H45 H 0.222229 0.799350 0.565862 0.074 Uiso 1 1 calc R U . . .
C44 C 0.1381(7) 0.8703(10) 0.4737(8) 0.077(4) Uani 1 1 d . U . . .
H44 H 0.115585 0.905246 0.500381 0.092 Uiso 1 1 calc R U . . .
C43 C 0.1105(7) 0.8781(10) 0.3975(8) 0.081(4) Uani 1 1 d . U . . .
H43 H 0.067407 0.918293 0.370507 0.097 Uiso 1 1 calc R U . . .
C42 C 0.1443(6) 0.8272(8) 0.3560(6) 0.062(3) Uani 1 1 d . . . . .
H42 H 0.123215 0.833813 0.302325 0.074 Uiso 1 1 calc R U . . .
C28 C 0.0304(8) 0.0044(10) 0.1801(8) 0.096(4) Uani 1 1 d . U . . .
H28 H 0.035015 -0.049778 0.147427 0.116 Uiso 1 1 calc R U . . .
C26 C -0.0417(8) 0.0864(12) 0.2415(8) 0.105(5) Uani 1 1 d . U . . .
H26 H -0.083076 0.084727 0.249283 0.125 Uiso 1 1 calc R U . . .
C27 C -0.0292(9) 0.0144(12) 0.1913(9) 0.110(5) Uani 1 1 d . U . . .
H27 H -0.067626 -0.033564 0.161324 0.131 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 N1 2.001(6) . ?
Fe1 N3 2.111(7) . ?
Fe1 N2 2.097(6) . ?
Fe1 Cl1 2.231(3) . ?
N1 C5 1.374(9) . ?
N1 C2 1.372(10) . ?
N3 C46 1.322(10) . ?
N3 C42 1.347(11) . ?
C5 C4 1.375(11) . ?
C5 C1 1.471(10) . ?
C1 C7 1.399(11) . ?
C1 C11 1.405(10) . ?
C7 C8 1.445(11) . ?
C7 C18 1.486(11) . ?
C18 C23 1.390(12) . ?
C18 C19 1.421(11) . ?
C23 C22 1.362(12) . ?
C23 H23 0.9300 . ?
C22 C21 1.384(12) . ?
C22 H22 0.9300 . ?
C21 C20 1.374(13) . ?
C21 H21 0.9300 . ?
C20 C19 1.387(12) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C8 C9 1.357(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.344(12) . ?
C9 C24 1.497(13) . ?
C24 C29 1.321(14) . ?
C24 C25 1.358(15) . ?
C25 C26 1.454(16) . ?
C25 H25 0.9300 . ?
C29 C28 1.426(15) . ?
C29 H29 0.9300 . ?
C10 C11 1.424(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.518(11) . ?
C12 C17 1.369(11) . ?
C12 C13 1.418(12) . ?
C13 C14 1.400(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.327(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C4 C3 1.388(10) . ?
C4 H4 0.9300 . ?
C3 C2 1.400(10) . ?
C3 H3 0.9300 . ?
C2 C6 1.435(10) . ?
C6 N2 1.309(9) . ?
C6 H6 0.9300 . ?
N2 C30 1.446(9) . ?
C30 C35 1.411(10) . ?
C30 C31 1.432(11) . ?
C31 C32 1.386(10) . ?
C31 C39 1.502(10) . ?
C32 C33 1.384(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.542(11) . ?
C36 C38 1.525(12) . ?
C36 C37 1.525(12) . ?
C36 H36 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C40 1.508(11) . ?
C39 C41 1.515(10) . ?
C39 H39 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C46 C45 1.380(12) . ?
C46 H46 0.9300 . ?
C45 C44 1.380(14) . ?
C45 H45 0.9300 . ?
C44 C43 1.321(15) . ?
C44 H44 0.9300 . ?
C43 C42 1.408(14) . ?
C43 H43 0.9300 . ?
C42 H42 0.9300 . ?
C28 C27 1.343(17) . ?
C28 H28 0.9300 . ?
C26 C27 1.392(18) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 98.3(3) . . ?
N1 Fe1 N2 82.2(3) . . ?
N3 Fe1 N2 105.1(3) . . ?
N1 Fe1 Cl1 144.00(19) . . ?
N3 Fe1 Cl1 106.3(2) . . ?
N2 Fe1 Cl1 115.17(19) . . ?
C5 N1 C2 104.1(6) . . ?
C5 N1 Fe1 144.4(6) . . ?
C2 N1 Fe1 110.2(5) . . ?
C46 N3 C42 116.5(8) . . ?
C46 N3 Fe1 122.0(6) . . ?
C42 N3 Fe1 121.4(7) . . ?
N1 C5 C4 111.4(7) . . ?
N1 C5 C1 119.9(7) . . ?
C4 C5 C1 127.7(7) . . ?
C7 C1 C11 118.2(7) . . ?
C7 C1 C5 120.4(7) . . ?
C11 C1 C5 121.3(7) . . ?
C1 C7 C8 119.9(8) . . ?
C1 C7 C18 122.1(7) . . ?
C8 C7 C18 118.0(8) . . ?
C23 C18 C19 118.3(8) . . ?
C23 C18 C7 121.4(8) . . ?
C19 C18 C7 120.2(8) . . ?
C22 C23 C18 120.1(9) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C23 C22 C21 122.1(9) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C20 C21 C22 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C20 C19 120.6(9) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C19 C18 120.0(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.0(8) . . ?
C10 C9 C24 118.9(9) . . ?
C8 C9 C24 120.9(9) . . ?
C29 C24 C25 118.9(11) . . ?
C29 C24 C9 123.6(11) . . ?
C25 C24 C9 117.5(10) . . ?
C24 C25 C26 123.4(12) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C24 C29 C28 124.1(13) . . ?
C24 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C9 C10 C11 122.2(8) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C1 C11 C10 119.2(8) . . ?
C1 C11 C12 122.6(7) . . ?
C10 C11 C12 117.9(8) . . ?
C17 C12 C13 117.8(9) . . ?
C17 C12 C11 121.3(8) . . ?
C13 C12 C11 120.8(8) . . ?
C14 C13 C12 120.3(10) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.4(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.1(10) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 121.0(10) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C12 C17 C16 120.1(9) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C5 C4 C3 107.5(7) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
C4 C3 C2 105.0(8) . . ?
C4 C3 H3 127.5 . . ?
C2 C3 H3 127.5 . . ?
N1 C2 C3 111.8(7) . . ?
N1 C2 C6 118.3(7) . . ?
C3 C2 C6 129.7(8) . . ?
N2 C6 C2 117.7(7) . . ?
N2 C6 H6 121.1 . . ?
C2 C6 H6 121.1 . . ?
C6 N2 C30 118.3(7) . . ?
C6 N2 Fe1 110.0(5) . . ?
C30 N2 Fe1 131.5(5) . . ?
C35 C30 C31 122.0(7) . . ?
C35 C30 N2 120.6(7) . . ?
C31 C30 N2 117.4(6) . . ?
C32 C31 C30 116.2(7) . . ?
C32 C31 C39 123.2(7) . . ?
C30 C31 C39 120.4(7) . . ?
C31 C32 C33 122.0(8) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 120.4(8) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.6(8) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C30 117.8(7) . . ?
C34 C35 C36 118.6(7) . . ?
C30 C35 C36 123.4(7) . . ?
C38 C36 C37 109.9(7) . . ?
C38 C36 C35 112.8(7) . . ?
C37 C36 C35 109.6(8) . . ?
C38 C36 H36 108.1 . . ?
C37 C36 H36 108.1 . . ?
C35 C36 H36 108.1 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C39 C31 110.7(7) . . ?
C40 C39 C41 111.5(7) . . ?
C31 C39 C41 112.8(6) . . ?
C40 C39 H39 107.2 . . ?
C31 C39 H39 107.2 . . ?
C41 C39 H39 107.2 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C46 C45 125.0(10) . . ?
N3 C46 H46 117.5 . . ?
C45 C46 H46 117.5 . . ?
C44 C45 C46 118.0(11) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C43 C44 C45 118.1(11) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C44 C43 C42 121.9(12) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
N3 C42 C43 120.5(10) . . ?
N3 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C27 C28 C29 113.4(13) . . ?
C27 C28 H28 123.3 . . ?
C29 C28 H28 123.3 . . ?
C27 C26 C25 110.8(14) . . ?
C27 C26 H26 124.6 . . ?
C25 C26 H26 124.6 . . ?
C28 C27 C26 129.1(15) . . ?
C28 C27 H27 115.4 . . ?
C26 C27 H27 115.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C5 C4 -1.0(8) . . . . ?
Fe1 N1 C5 C4 -165.5(6) . . . . ?
C2 N1 C5 C1 -170.6(7) . . . . ?
Fe1 N1 C5 C1 25.0(12) . . . . ?
N1 C5 C1 C7 -130.4(8) . . . . ?
C4 C5 C1 C7 61.9(11) . . . . ?
N1 C5 C1 C11 50.4(10) . . . . ?
C4 C5 C1 C11 -117.3(9) . . . . ?
C11 C1 C7 C8 1.3(11) . . . . ?
C5 C1 C7 C8 -177.9(7) . . . . ?
C11 C1 C7 C18 -177.6(7) . . . . ?
C5 C1 C7 C18 3.2(12) . . . . ?
C1 C7 C18 C23 -106.5(10) . . . . ?
C8 C7 C18 C23 74.5(11) . . . . ?
C1 C7 C18 C19 73.7(11) . . . . ?
C8 C7 C18 C19 -105.2(9) . . . . ?
C19 C18 C23 C22 0.9(13) . . . . ?
C7 C18 C23 C22 -178.9(9) . . . . ?
C18 C23 C22 C21 -2.0(16) . . . . ?
C23 C22 C21 C20 2.2(16) . . . . ?
C22 C21 C20 C19 -1.3(14) . . . . ?
C21 C20 C19 C18 0.4(14) . . . . ?
C23 C18 C19 C20 -0.1(13) . . . . ?
C7 C18 C19 C20 179.7(8) . . . . ?
C1 C7 C8 C9 -3.0(12) . . . . ?
C18 C7 C8 C9 176.0(8) . . . . ?
C7 C8 C9 C10 3.7(13) . . . . ?
C7 C8 C9 C24 178.4(8) . . . . ?
C10 C9 C24 C29 34.8(15) . . . . ?
C8 C9 C24 C29 -140.0(11) . . . . ?
C10 C9 C24 C25 -143.5(10) . . . . ?
C8 C9 C24 C25 41.7(14) . . . . ?
C29 C24 C25 C26 2.7(18) . . . . ?
C9 C24 C25 C26 -179.0(10) . . . . ?
C25 C24 C29 C28 -1.1(19) . . . . ?
C9 C24 C29 C28 -179.3(11) . . . . ?
C8 C9 C10 C11 -2.8(13) . . . . ?
C24 C9 C10 C11 -177.7(8) . . . . ?
C7 C1 C11 C10 -0.4(11) . . . . ?
C5 C1 C11 C10 178.8(7) . . . . ?
C7 C1 C11 C12 -173.7(7) . . . . ?
C5 C1 C11 C12 5.5(11) . . . . ?
C9 C10 C11 C1 1.2(12) . . . . ?
C9 C10 C11 C12 174.8(8) . . . . ?
C1 C11 C12 C17 45.9(11) . . . . ?
C10 C11 C12 C17 -127.4(8) . . . . ?
C1 C11 C12 C13 -135.5(8) . . . . ?
C10 C11 C12 C13 51.2(10) . . . . ?
C17 C12 C13 C14 3.0(12) . . . . ?
C11 C12 C13 C14 -175.6(8) . . . . ?
C12 C13 C14 C15 -2.9(14) . . . . ?
C13 C14 C15 C16 3.2(15) . . . . ?
C14 C15 C16 C17 -3.8(14) . . . . ?
C13 C12 C17 C16 -3.6(11) . . . . ?
C11 C12 C17 C16 175.0(7) . . . . ?
C15 C16 C17 C12 4.1(12) . . . . ?
N1 C5 C4 C3 -0.4(9) . . . . ?
C1 C5 C4 C3 168.2(7) . . . . ?
C5 C4 C3 C2 1.6(9) . . . . ?
C5 N1 C2 C3 2.1(8) . . . . ?
Fe1 N1 C2 C3 172.5(5) . . . . ?
C5 N1 C2 C6 178.4(6) . . . . ?
Fe1 N1 C2 C6 -11.2(8) . . . . ?
C4 C3 C2 N1 -2.3(9) . . . . ?
C4 C3 C2 C6 -178.1(7) . . . . ?
N1 C2 C6 N2 2.8(10) . . . . ?
C3 C2 C6 N2 178.4(7) . . . . ?
C2 C6 N2 C30 -177.2(6) . . . . ?
C2 C6 N2 Fe1 6.8(8) . . . . ?
C6 N2 C30 C35 -81.8(10) . . . . ?
Fe1 N2 C30 C35 93.3(9) . . . . ?
C6 N2 C30 C31 100.0(9) . . . . ?
Fe1 N2 C30 C31 -85.0(9) . . . . ?
C35 C30 C31 C32 2.6(13) . . . . ?
N2 C30 C31 C32 -179.2(7) . . . . ?
C35 C30 C31 C39 178.3(8) . . . . ?
N2 C30 C31 C39 -3.5(12) . . . . ?
C30 C31 C32 C33 -2.7(13) . . . . ?
C39 C31 C32 C33 -178.3(9) . . . . ?
C31 C32 C33 C34 0.8(15) . . . . ?
C32 C33 C34 C35 1.6(16) . . . . ?
C33 C34 C35 C30 -1.7(15) . . . . ?
C33 C34 C35 C36 -176.2(9) . . . . ?
C31 C30 C35 C34 -0.4(13) . . . . ?
N2 C30 C35 C34 -178.6(8) . . . . ?
C31 C30 C35 C36 173.8(8) . . . . ?
N2 C30 C35 C36 -4.4(13) . . . . ?
C34 C35 C36 C38 -48.9(12) . . . . ?
C30 C35 C36 C38 136.9(9) . . . . ?
C34 C35 C36 C37 73.9(11) . . . . ?
C30 C35 C36 C37 -100.3(10) . . . . ?
C32 C31 C39 C40 86.8(10) . . . . ?
C30 C31 C39 C40 -88.6(10) . . . . ?
C32 C31 C39 C41 -38.8(12) . . . . ?
C30 C31 C39 C41 145.7(8) . . . . ?
C42 N3 C46 C45 -0.6(14) . . . . ?
Fe1 N3 C46 C45 177.1(7) . . . . ?
N3 C46 C45 C44 -0.9(16) . . . . ?
C46 C45 C44 C43 1.6(17) . . . . ?
C45 C44 C43 C42 -1.0(19) . . . . ?
C46 N3 C42 C43 1.3(14) . . . . ?
Fe1 N3 C42 C43 -176.5(8) . . . . ?
C44 C43 C42 N3 -0.5(18) . . . . ?
C24 C29 C28 C27 1.6(19) . . . . ?
C24 C25 C26 C27 -4.4(18) . . . . ?
C29 C28 C27 C26 -4(2) . . . . ?
C25 C26 C27 C28 5(2) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.085


# SQUEEZE RESULTS (Version = 191016)
# 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 0.000 -0.017 0.000 301 91 ' '
2 1.000 -0.009 0.500 301 91 ' '
_platon_squeeze_void_probe_radius 1.20
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1875122'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro de Qu?mica Estrutural, Instituto Superior T?cnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2018-10-24 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H93 Fe2 N5'
_chemical_formula_sum            'C69 H93 Fe2 N5'
_chemical_formula_weight         1104.18

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'
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                   14.0411(13)
_cell_length_b                   16.3354(14)
_cell_length_c                   17.4433(18)
_cell_angle_alpha                107.001(4)
_cell_angle_beta                 92.917(4)
_cell_angle_gamma                100.939(4)
_cell_volume                     3732.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6764
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.61

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25583
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         25.778
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             14088
_reflns_number_gt                9548
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_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)+(0.0899P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14088
_refine_ls_number_parameters     713
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.24473(3) 0.11756(2) 0.83111(3) 0.02235(13) Uani 1 1 d . . . . .
FE2 Fe 0.21812(3) 0.26752(2) 0.84638(3) 0.02320(13) Uani 1 1 d . . . . .
N1 N 0.16533(17) -0.00108(14) 0.83371(15) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.34242(17) 0.09366(14) 0.91757(14) 0.0216(5) Uani 1 1 d . . . . .
N3 N 0.31684(18) 0.05885(15) 0.72753(16) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.29019(17) 0.38010(14) 0.83550(14) 0.0216(5) Uani 1 1 d . . . . .
N5 N 0.12245(17) 0.34230(14) 0.89234(15) 0.0252(6) Uani 1 1 d . . . . .
C1 C -0.0018(2) -0.05510(18) 0.7535(2) 0.0292(7) Uani 1 1 d . . . . .
C2 C 0.2234(2) -0.03822(17) 0.87570(17) 0.0221(6) Uani 1 1 d . . . . .
C3 C 0.1791(2) -0.12450(18) 0.8649(2) 0.0296(7) Uani 1 1 d . . . . .
H3 H 0.202762 -0.163168 0.886910 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0933(2) -0.14234(19) 0.8155(2) 0.0335(8) Uani 1 1 d . . . . .
H4 H 0.048358 -0.195579 0.797304 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0862(2) -0.06530(18) 0.79752(19) 0.0270(7) Uani 1 1 d . . . . .
C6 C 0.3119(2) 0.01363(17) 0.91874(17) 0.0216(6) Uani 1 1 d . . . . .
H6 H 0.349776 -0.009549 0.948810 0.026 Uiso 1 1 calc R U . . .
C7 C -0.0789(2) -0.0340(2) 0.7970(2) 0.0395(9) Uani 1 1 d . . . . .
C8 C -0.1670(3) -0.0379(3) 0.7557(3) 0.0581(12) Uani 1 1 d . . . . .
H8 H -0.218292 -0.024021 0.785089 0.070 Uiso 1 1 calc R U . . .
C9 C -0.1823(3) -0.0614(3) 0.6731(4) 0.0660(14) Uani 1 1 d . . . . .
C10 C -0.1047(3) -0.0797(3) 0.6322(3) 0.0593(12) Uani 1 1 d . . . . .
H10 H -0.112913 -0.094755 0.576221 0.071 Uiso 1 1 calc R U . . .
C11 C -0.0133(3) -0.0770(2) 0.6703(2) 0.0414(9) Uani 1 1 d . . . . .
C12 C 0.0701(3) -0.0959(3) 0.6197(2) 0.0547(11) Uani 1 1 d . . . . .
H12 H 0.123939 -0.098670 0.656265 0.066 Uiso 1 1 calc R U . . .
C13 C 0.0451(5) -0.1826(4) 0.5540(4) 0.124(3) Uani 1 1 d . . . . .
H13A H 0.026525 -0.228852 0.577442 0.186 Uiso 1 1 calc R U . . .
H13B H 0.100993 -0.191464 0.525683 0.186 Uiso 1 1 calc R U . . .
H13C H -0.008056 -0.182840 0.517102 0.186 Uiso 1 1 calc R U . . .
C14 C 0.1078(4) -0.0205(5) 0.5857(4) 0.126(3) Uani 1 1 d . . . . .
H14A H 0.163983 -0.031389 0.558465 0.189 Uiso 1 1 calc R U . . .
H14B H 0.125528 0.033556 0.629152 0.189 Uiso 1 1 calc R U . . .
H14C H 0.057556 -0.016588 0.548403 0.189 Uiso 1 1 calc R U . . .
C15 C -0.0683(3) -0.0066(2) 0.8887(2) 0.0436(9) Uani 1 1 d . . . . .
H15 H -0.002434 -0.010567 0.906443 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1393(3) -0.0677(3) 0.9196(3) 0.0621(12) Uani 1 1 d . . . . .
H16A H -0.204815 -0.067133 0.901614 0.093 Uiso 1 1 calc R U . . .
H16B H -0.129840 -0.048860 0.977506 0.093 Uiso 1 1 calc R U . . .
H16C H -0.128296 -0.126072 0.899355 0.093 Uiso 1 1 calc R U . . .
C17 C -0.0772(4) 0.0879(3) 0.9266(3) 0.0776(15) Uani 1 1 d . . . . .
H17A H -0.024577 0.126706 0.913594 0.116 Uiso 1 1 calc R U . . .
H17B H -0.074153 0.100841 0.984153 0.116 Uiso 1 1 calc R U . . .
H17C H -0.138351 0.095854 0.906048 0.116 Uiso 1 1 calc R U . . .
C18 C -0.2815(4) -0.0711(4) 0.6299(5) 0.108(2) Uani 1 1 d . U . . .
H18 H -0.301506 -0.028298 0.674919 0.130 Uiso 1 1 calc R U . . .
C19 C -0.3540(3) -0.1435(3) 0.6358(3) 0.0756(15) Uani 1 1 d . . . . .
H19A H -0.414601 -0.145862 0.606257 0.113 Uiso 1 1 calc R U . . .
H19B H -0.363228 -0.135803 0.691426 0.113 Uiso 1 1 calc R U . . .
H19C H -0.332649 -0.197179 0.613644 0.113 Uiso 1 1 calc R U . . .
C20 C -0.2903(4) -0.0289(6) 0.5819(5) 0.159(4) Uani 1 1 d . U . . .
H20A H -0.358085 -0.037534 0.563394 0.239 Uiso 1 1 calc R U . . .
H20B H -0.255232 -0.048868 0.536617 0.239 Uiso 1 1 calc R U . . .
H20C H -0.264240 0.032316 0.608607 0.239 Uiso 1 1 calc R U . . .
C21 C 0.4357(2) 0.13888(17) 0.96204(18) 0.0219(6) Uani 1 1 d . . . . .
C22 C 0.5210(2) 0.11140(18) 0.93593(18) 0.0232(6) Uani 1 1 d . . . . .
C23 C 0.6093(2) 0.15373(18) 0.98308(19) 0.0270(7) Uani 1 1 d . . . . .
H23 H 0.666315 0.136393 0.966721 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6139(2) 0.22073(19) 1.0534(2) 0.0300(7) Uani 1 1 d . . . . .
H24 H 0.673226 0.247341 1.085165 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5298(2) 0.24821(18) 1.0765(2) 0.0302(7) Uani 1 1 d . . . . .
H25 H 0.533866 0.294880 1.123301 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4398(2) 0.20871(18) 1.03254(19) 0.0254(7) Uani 1 1 d . . . . .
C27 C 0.3492(2) 0.2416(2) 1.0608(2) 0.0360(8) Uani 1 1 d . . . . .
H27 H 0.291881 0.197601 1.030362 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3424(3) 0.2536(3) 1.1492(3) 0.0658(13) Uani 1 1 d . . . . .
H28A H 0.345051 0.199748 1.160083 0.099 Uiso 1 1 calc R U . . .
H28B H 0.281827 0.269885 1.163271 0.099 Uiso 1 1 calc R U . . .
H28C H 0.395832 0.298925 1.180629 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3479(3) 0.3265(2) 1.0405(3) 0.0623(13) Uani 1 1 d . . . . .
H29A H 0.289661 0.346331 1.056401 0.094 Uiso 1 1 calc R U . . .
H29B H 0.349116 0.315799 0.983508 0.094 Uiso 1 1 calc R U . . .
H29C H 0.404076 0.370479 1.068953 0.094 Uiso 1 1 calc R U . . .
C30 C 0.5201(2) 0.04167(19) 0.85639(19) 0.0283(7) Uani 1 1 d . . . . .
H30 H 0.452363 0.021364 0.831128 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5801(3) 0.0787(2) 0.7992(2) 0.0453(9) Uani 1 1 d . . . . .
H31A H 0.557597 0.128540 0.792832 0.068 Uiso 1 1 calc R U . . .
H31B H 0.573054 0.034660 0.747603 0.068 Uiso 1 1 calc R U . . .
H31C H 0.647656 0.096295 0.820941 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5546(3) -0.0377(2) 0.8679(2) 0.0414(9) Uani 1 1 d . . . . .
H32A H 0.621565 -0.020154 0.891248 0.062 Uiso 1 1 calc R U . . .
H32B H 0.548975 -0.081838 0.816598 0.062 Uiso 1 1 calc R U . . .
H32C H 0.515049 -0.060875 0.903176 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3659(2) 0.1072(2) 0.6864(2) 0.0350(8) Uani 1 1 d . . . . .
H33 H 0.369277 0.167282 0.702820 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4117(3) 0.0714(2) 0.6206(2) 0.0484(10) Uani 1 1 d . . . . .
H34 H 0.444341 0.106572 0.592621 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4084(3) -0.0172(2) 0.5969(2) 0.0445(9) Uani 1 1 d . . . . .
H35 H 0.438602 -0.042744 0.552509 0.053 Uiso 1 1 calc R U . . .
C36 C 0.3608(3) -0.0668(2) 0.6388(2) 0.0391(8) Uani 1 1 d . . . . .
H36 H 0.358554 -0.126731 0.624150 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3156(2) -0.02705(19) 0.70355(19) 0.0307(7) Uani 1 1 d . . . . .
H37 H 0.282617 -0.061580 0.731931 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4255(2) 0.36649(17) 0.74666(18) 0.0244(6) Uani 1 1 d . . . . .
C39 C 0.2519(2) 0.44919(17) 0.88039(18) 0.0243(6) Uani 1 1 d . . . . .
C40 C 0.3083(2) 0.52802(19) 0.8797(2) 0.0312(7) Uani 1 1 d . . . . .
H40 H 0.298672 0.583743 0.905747 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3818(2) 0.50775(19) 0.83265(19) 0.0290(7) Uani 1 1 d . . . . .
H41 H 0.431052 0.547437 0.820759 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3685(2) 0.41699(17) 0.80635(17) 0.0223(6) Uani 1 1 d . . . . .
C43 C 0.1613(2) 0.42531(18) 0.90717(19) 0.0263(7) Uani 1 1 d . . . . .
H43 H 0.129449 0.467966 0.935058 0.032 Uiso 1 1 calc R U . . .
C44 C 0.5204(2) 0.36298(19) 0.77085(19) 0.0276(7) Uani 1 1 d . . . . .
C45 C 0.5746(3) 0.3218(2) 0.7121(2) 0.0391(8) Uani 1 1 d . . . . .
H45 H 0.637752 0.318648 0.727828 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5386(3) 0.2859(2) 0.6322(2) 0.0388(8) Uani 1 1 d . . . . .
C47 C 0.4443(3) 0.2906(2) 0.6106(2) 0.0393(8) Uani 1 1 d . . . . .
H47 H 0.418644 0.266501 0.556628 0.047 Uiso 1 1 calc R U . . .
C48 C 0.3861(2) 0.32966(19) 0.66589(19) 0.0320(7) Uani 1 1 d . . . . .
C49 C 0.2825(3) 0.3327(2) 0.6380(2) 0.0420(9) Uani 1 1 d . . . . .
H49 H 0.261580 0.377737 0.680353 0.050 Uiso 1 1 calc R U . . .
C50 C 0.2121(3) 0.2444(3) 0.6280(3) 0.0540(10) Uani 1 1 d . . . . .
H50A H 0.147524 0.246943 0.609413 0.081 Uiso 1 1 calc R U . . .
H50B H 0.211441 0.233125 0.679037 0.081 Uiso 1 1 calc R U . . .
H50C H 0.233546 0.198269 0.589472 0.081 Uiso 1 1 calc R U . . .
C51 C 0.2753(4) 0.3571(3) 0.5605(3) 0.0810(16) Uani 1 1 d . . . . .
H51A H 0.318329 0.412657 0.567760 0.121 Uiso 1 1 calc R U . . .
H51B H 0.209402 0.360967 0.547353 0.121 Uiso 1 1 calc R U . . .
H51C H 0.293597 0.313068 0.517404 0.121 Uiso 1 1 calc R U . . .
C52 C 0.6020(3) 0.2468(3) 0.5691(3) 0.0612(12) Uani 1 1 d . . . . .
H52 H 0.559137 0.205511 0.522151 0.073 Uiso 1 1 calc R U . . .
C53 C 0.6701(4) 0.1997(4) 0.5977(3) 0.117(3) Uani 1 1 d . U . . .
H53A H 0.703830 0.172738 0.553836 0.175 Uiso 1 1 calc R U . . .
H53B H 0.633884 0.155389 0.617271 0.175 Uiso 1 1 calc R U . . .
H53C H 0.716687 0.240483 0.640427 0.175 Uiso 1 1 calc R U . . .
C54 C 0.6613(7) 0.3157(4) 0.5431(5) 0.196(5) Uani 1 1 d . U . . .
H54A H 0.693934 0.362666 0.589600 0.294 Uiso 1 1 calc R U . . .
H54B H 0.619948 0.337513 0.511813 0.294 Uiso 1 1 calc R U . . .
H54C H 0.708877 0.292049 0.510812 0.294 Uiso 1 1 calc R U . . .
C55 C 0.5646(2) 0.4009(2) 0.8578(2) 0.0320(7) Uani 1 1 d . . . . .
H55 H 0.528123 0.444277 0.885358 0.038 Uiso 1 1 calc R U . . .
C56 C 0.5514(3) 0.3278(3) 0.8981(3) 0.0712(14) Uani 1 1 d . . . . .
H56A H 0.483290 0.301337 0.893139 0.107 Uiso 1 1 calc R U . . .
H56B H 0.576176 0.352408 0.954204 0.107 Uiso 1 1 calc R U . . .
H56C H 0.586457 0.284236 0.872200 0.107 Uiso 1 1 calc R U . . .
C57 C 0.6705(3) 0.4458(2) 0.8697(2) 0.0432(9) Uani 1 1 d . . . . .
H57A H 0.709110 0.403036 0.850085 0.065 Uiso 1 1 calc R U . . .
H57B H 0.690363 0.475221 0.926119 0.065 Uiso 1 1 calc R U . . .
H57C H 0.679596 0.487722 0.840584 0.065 Uiso 1 1 calc R U . . .
C58 C 0.0230(2) 0.32090(18) 0.9087(2) 0.0289(7) Uani 1 1 d . . . . .
C59 C -0.0469(2) 0.2808(2) 0.8414(2) 0.0362(8) Uani 1 1 d . . . . .
C60 C -0.1448(2) 0.2664(2) 0.8556(3) 0.0436(9) Uani 1 1 d . . . . .
H60 H -0.193103 0.241074 0.812149 0.052 Uiso 1 1 calc R U . . .
C61 C -0.1708(3) 0.2889(2) 0.9322(3) 0.0450(10) Uani 1 1 d . . . . .
H61 H -0.236485 0.279290 0.939972 0.054 Uiso 1 1 calc R U . . .
C62 C -0.1014(2) 0.3253(2) 0.9975(2) 0.0392(8) Uani 1 1 d . . . . .
H62 H -0.120614 0.338534 1.049190 0.047 Uiso 1 1 calc R U . . .
C63 C -0.0014(2) 0.34293(19) 0.9878(2) 0.0313(7) Uani 1 1 d . . . . .
C64 C 0.0730(2) 0.3791(2) 1.0606(2) 0.0328(7) Uani 1 1 d . . . . .
H64 H 0.137444 0.387729 1.041492 0.039 Uiso 1 1 calc R U . . .
C65 C 0.0711(3) 0.3145(3) 1.1082(3) 0.0612(12) Uani 1 1 d . . . . .
H65A H 0.009350 0.305992 1.129298 0.092 Uiso 1 1 calc R U . . .
H65B H 0.122648 0.337231 1.152003 0.092 Uiso 1 1 calc R U . . .
H65C H 0.079929 0.259538 1.073477 0.092 Uiso 1 1 calc R U . . .
C66 C 0.0617(3) 0.4675(2) 1.1153(2) 0.0495(10) Uani 1 1 d . . . . .
H66A H 0.068222 0.508956 1.085629 0.074 Uiso 1 1 calc R U . . .
H66B H 0.111366 0.487768 1.160538 0.074 Uiso 1 1 calc R U . . .
H66C H -0.001463 0.461472 1.134204 0.074 Uiso 1 1 calc R U . . .
C67 C -0.0191(3) 0.2588(2) 0.7570(2) 0.0442(9) Uani 1 1 d . . . . .
H67 H 0.051393 0.261437 0.761263 0.053 Uiso 1 1 calc R U . . .
C68 C -0.0361(5) 0.3240(4) 0.7165(3) 0.109(2) Uani 1 1 d . . . . .
H68A H -0.104697 0.322712 0.709998 0.163 Uiso 1 1 calc R U . . .
H68B H -0.012520 0.310014 0.664520 0.163 Uiso 1 1 calc R U . . .
H68C H -0.001944 0.381530 0.748848 0.163 Uiso 1 1 calc R U . . .
C69 C -0.0677(4) 0.1670(3) 0.7047(3) 0.0848(16) Uani 1 1 d . . . . .
H69A H -0.077828 0.128904 0.737694 0.127 Uiso 1 1 calc R U . . .
H69B H -0.026548 0.145937 0.664369 0.127 Uiso 1 1 calc R U . . .
H69C H -0.129365 0.167853 0.678984 0.127 Uiso 1 1 calc R U . . .
H1A H 0.300(2) 0.2159(19) 0.8236(19) 0.037(9) Uiso 1 1 d . . . . .
H1B H 0.160(3) 0.179(2) 0.852(2) 0.056(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 N1 2.059(2) . ?
FE1 N2 2.155(2) . ?
FE1 N3 2.180(3) . ?
FE1 FE2 2.4874(5) . ?
FE1 H1A 1.69(3) . ?
FE1 H1B 1.68(4) . ?
FE2 N4 1.990(2) . ?
FE2 N5 2.025(2) . ?
FE2 H1A 1.55(3) . ?
FE2 H1B 1.55(4) . ?
N1 C5 1.354(4) . ?
N1 C2 1.399(3) . ?
N2 C6 1.303(4) . ?
N2 C21 1.435(4) . ?
N3 C33 1.337(4) . ?
N3 C37 1.338(4) . ?
N4 C42 1.347(4) . ?
N4 C39 1.390(3) . ?
N5 C43 1.305(4) . ?
N5 C58 1.438(4) . ?
C1 C11 1.382(5) . ?
C1 C7 1.393(5) . ?
C1 C5 1.484(4) . ?
C2 C3 1.382(4) . ?
C2 C6 1.400(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.381(5) . ?
C7 C15 1.520(5) . ?
C8 C9 1.371(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(7) . ?
C9 C18 1.509(6) . ?
C10 C11 1.401(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.526(6) . ?
C12 C13 1.504(6) . ?
C12 C14 1.536(7) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.508(5) . ?
C15 C17 1.524(5) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.246(8) . ?
C18 C19 1.439(7) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.402(4) . ?
C21 C22 1.408(4) . ?
C22 C23 1.390(4) . ?
C22 C30 1.514(4) . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.522(4) . ?
C27 C28 1.507(5) . ?
C27 C29 1.531(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.523(5) . ?
C30 C32 1.529(4) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.352(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C44 1.394(4) . ?
C38 C48 1.397(4) . ?
C38 C42 1.496(4) . ?
C39 C40 1.382(4) . ?
C39 C43 1.403(4) . ?
C40 C41 1.380(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(4) . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.398(4) . ?
C44 C55 1.509(4) . ?
C45 C46 1.371(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(5) . ?
C46 C52 1.522(5) . ?
C47 C48 1.387(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.524(5) . ?
C49 C51 1.521(6) . ?
C49 C50 1.543(5) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C54 1.465(7) . ?
C52 C53 1.488(7) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C57 1.502(4) . ?
C55 C56 1.540(5) . ?
C55 H55 0.9800 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C63 1.397(5) . ?
C58 C59 1.400(5) . ?
C59 C60 1.397(5) . ?
C59 C67 1.502(5) . ?
C60 C61 1.365(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.368(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.408(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.499(5) . ?
C64 C65 1.518(5) . ?
C64 C66 1.522(5) . ?
C64 H64 0.9800 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.487(6) . ?
C67 C69 1.515(5) . ?
C67 H67 0.9800 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 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
N1 FE1 N2 81.45(9) . . ?
N1 FE1 N3 93.81(9) . . ?
N2 FE1 N3 94.54(9) . . ?
N1 FE1 FE2 137.97(7) . . ?
N2 FE1 FE2 121.14(6) . . ?
N3 FE1 FE2 116.59(7) . . ?
N1 FE1 H1A 174.1(11) . . ?
N2 FE1 H1A 104.3(11) . . ?
N3 FE1 H1A 86.9(11) . . ?
FE2 FE1 H1A 37.8(10) . . ?
N1 FE1 H1B 100.2(13) . . ?
N2 FE1 H1B 126.2(13) . . ?
N3 FE1 H1B 138.3(13) . . ?
FE2 FE1 H1B 37.9(12) . . ?
H1A FE1 H1B 75.6(16) . . ?
N4 FE2 N5 82.13(9) . . ?
N4 FE2 FE1 138.58(7) . . ?
N5 FE2 FE1 138.69(7) . . ?
N4 FE2 H1A 96.7(12) . . ?
N5 FE2 H1A 171.7(12) . . ?
FE1 FE2 H1A 41.9(12) . . ?
N4 FE2 H1B 178.4(14) . . ?
N5 FE2 H1B 97.9(13) . . ?
FE1 FE2 H1B 41.6(13) . . ?
H1A FE2 H1B 83.5(17) . . ?
C5 N1 C2 105.9(2) . . ?
C5 N1 FE1 143.3(2) . . ?
C2 N1 FE1 108.94(18) . . ?
C6 N2 C21 116.0(2) . . ?
C6 N2 FE1 108.12(19) . . ?
C21 N2 FE1 135.13(17) . . ?
C33 N3 C37 117.2(3) . . ?
C33 N3 FE1 121.60(19) . . ?
C37 N3 FE1 121.2(2) . . ?
C42 N4 C39 105.8(2) . . ?
C42 N4 FE2 143.74(18) . . ?
C39 N4 FE2 110.10(19) . . ?
C43 N5 C58 116.7(2) . . ?
C43 N5 FE2 110.72(19) . . ?
C58 N5 FE2 132.56(18) . . ?
C11 C1 C7 120.0(3) . . ?
C11 C1 C5 121.4(3) . . ?
C7 C1 C5 118.1(3) . . ?
C3 C2 N1 109.8(2) . . ?
C3 C2 C6 131.6(3) . . ?
N1 C2 C6 118.6(2) . . ?
C4 C3 C2 107.0(3) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
N1 C5 C4 110.1(3) . . ?
N1 C5 C1 126.1(3) . . ?
C4 C5 C1 123.4(3) . . ?
N2 C6 C2 121.4(3) . . ?
N2 C6 H6 119.3 . . ?
C2 C6 H6 119.3 . . ?
C8 C7 C1 118.9(4) . . ?
C8 C7 C15 119.4(4) . . ?
C1 C7 C15 121.7(3) . . ?
C9 C8 C7 122.9(4) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C10 C9 C8 116.8(4) . . ?
C10 C9 C18 121.8(5) . . ?
C8 C9 C18 121.3(5) . . ?
C9 C10 C11 123.3(4) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C1 C11 C10 118.0(4) . . ?
C1 C11 C12 122.3(3) . . ?
C10 C11 C12 119.7(4) . . ?
C13 C12 C11 113.5(4) . . ?
C13 C12 C14 111.3(5) . . ?
C11 C12 C14 111.1(4) . . ?
C13 C12 H12 106.9 . . ?
C11 C12 H12 106.9 . . ?
C14 C12 H12 106.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C7 111.8(3) . . ?
C16 C15 C17 110.5(3) . . ?
C7 C15 C17 112.7(3) . . ?
C16 C15 H15 107.1 . . ?
C7 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 124.8(5) . . ?
C20 C18 C9 119.4(6) . . ?
C19 C18 C9 114.4(5) . . ?
C20 C18 H18 93.9 . . ?
C19 C18 H18 93.9 . . ?
C9 C18 H18 93.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.1(3) . . ?
C26 C21 N2 118.9(2) . . ?
C22 C21 N2 120.0(2) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C30 119.4(3) . . ?
C21 C22 C30 122.2(3) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 122.1(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 117.8(3) . . ?
C25 C26 C27 120.0(3) . . ?
C21 C26 C27 122.2(3) . . ?
C28 C27 C26 112.5(3) . . ?
C28 C27 C29 111.7(3) . . ?
C26 C27 C29 109.1(3) . . ?
C28 C27 H27 107.8 . . ?
C26 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C31 111.4(3) . . ?
C22 C30 C32 112.0(3) . . ?
C31 C30 C32 110.7(3) . . ?
C22 C30 H30 107.5 . . ?
C31 C30 H30 107.5 . . ?
C32 C30 H30 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 122.6(3) . . ?
N3 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 118.8(3) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N3 C37 C36 123.2(3) . . ?
N3 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C44 C38 C48 120.7(3) . . ?
C44 C38 C42 119.6(3) . . ?
C48 C38 C42 119.5(3) . . ?
C40 C39 N4 110.0(3) . . ?
C40 C39 C43 133.9(3) . . ?
N4 C39 C43 115.5(2) . . ?
C41 C40 C39 106.4(3) . . ?
C41 C40 H40 126.8 . . ?
C39 C40 H40 126.8 . . ?
C40 C41 C42 107.3(3) . . ?
C40 C41 H41 126.4 . . ?
C42 C41 H41 126.4 . . ?
N4 C42 C41 110.4(2) . . ?
N4 C42 C38 124.2(2) . . ?
C41 C42 C38 125.0(3) . . ?
N5 C43 C39 119.0(2) . . ?
N5 C43 H43 120.5 . . ?
C39 C43 H43 120.5 . . ?
C38 C44 C45 118.1(3) . . ?
C38 C44 C55 122.0(3) . . ?
C45 C44 C55 119.9(3) . . ?
C46 C45 C44 122.7(3) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C47 117.5(3) . . ?
C45 C46 C52 121.2(3) . . ?
C47 C46 C52 121.2(3) . . ?
C46 C47 C48 122.8(3) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C38 118.2(3) . . ?
C47 C48 C49 120.1(3) . . ?
C38 C48 C49 121.6(3) . . ?
C51 C49 C48 113.1(3) . . ?
C51 C49 C50 110.2(3) . . ?
C48 C49 C50 110.5(3) . . ?
C51 C49 H49 107.6 . . ?
C48 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C53 107.2(6) . . ?
C54 C52 C46 110.4(4) . . ?
C53 C52 C46 113.9(4) . . ?
C54 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
C46 C52 H52 108.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C44 114.7(3) . . ?
C57 C55 C56 109.5(3) . . ?
C44 C55 C56 109.3(3) . . ?
C57 C55 H55 107.7 . . ?
C44 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 122.7(3) . . ?
C63 C58 N5 120.9(3) . . ?
C59 C58 N5 116.3(3) . . ?
C60 C59 C58 117.2(3) . . ?
C60 C59 C67 120.9(3) . . ?
C58 C59 C67 121.8(3) . . ?
C61 C60 C59 121.2(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 120.9(3) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C63 121.1(3) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C58 C63 C62 116.8(3) . . ?
C58 C63 C64 123.3(3) . . ?
C62 C63 C64 119.7(3) . . ?
C63 C64 C65 111.2(3) . . ?
C63 C64 C66 112.9(3) . . ?
C65 C64 C66 110.2(3) . . ?
C63 C64 H64 107.4 . . ?
C65 C64 H64 107.4 . . ?
C66 C64 H64 107.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C59 112.4(3) . . ?
C68 C67 C69 110.4(4) . . ?
C59 C67 C69 113.4(4) . . ?
C68 C67 H67 106.7 . . ?
C59 C67 H67 106.7 . . ?
C69 C67 H67 106.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 C2 C3 -0.2(3) . . . . ?
FE1 N1 C2 C3 -168.4(2) . . . . ?
C5 N1 C2 C6 179.3(3) . . . . ?
FE1 N1 C2 C6 11.0(3) . . . . ?
N1 C2 C3 C4 0.5(4) . . . . ?
C6 C2 C3 C4 -178.8(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 N1 C5 C4 -0.3(3) . . . . ?
FE1 N1 C5 C4 160.9(3) . . . . ?
C2 N1 C5 C1 172.7(3) . . . . ?
FE1 N1 C5 C1 -26.1(5) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C3 C4 C5 C1 -172.6(3) . . . . ?
C11 C1 C5 N1 98.5(4) . . . . ?
C7 C1 C5 N1 -90.0(4) . . . . ?
C11 C1 C5 C4 -89.5(4) . . . . ?
C7 C1 C5 C4 82.0(4) . . . . ?
C21 N2 C6 C2 -178.1(2) . . . . ?
FE1 N2 C6 C2 -6.7(3) . . . . ?
C3 C2 C6 N2 176.5(3) . . . . ?
N1 C2 C6 N2 -2.8(4) . . . . ?
C11 C1 C7 C8 1.8(5) . . . . ?
C5 C1 C7 C8 -169.8(3) . . . . ?
C11 C1 C7 C15 -177.9(3) . . . . ?
C5 C1 C7 C15 10.5(4) . . . . ?
C1 C7 C8 C9 -0.2(6) . . . . ?
C15 C7 C8 C9 179.5(4) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C7 C8 C9 C18 175.6(4) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C18 C9 C10 C11 -175.6(4) . . . . ?
C7 C1 C11 C10 -1.9(5) . . . . ?
C5 C1 C11 C10 169.5(3) . . . . ?
C7 C1 C11 C12 176.7(3) . . . . ?
C5 C1 C11 C12 -12.0(5) . . . . ?
C9 C10 C11 C1 0.4(6) . . . . ?
C9 C10 C11 C12 -178.2(4) . . . . ?
C1 C11 C12 C13 126.5(5) . . . . ?
C10 C11 C12 C13 -54.9(6) . . . . ?
C1 C11 C12 C14 -107.2(4) . . . . ?
C10 C11 C12 C14 71.4(5) . . . . ?
C8 C7 C15 C16 60.2(4) . . . . ?
C1 C7 C15 C16 -120.1(3) . . . . ?
C8 C7 C15 C17 -65.0(5) . . . . ?
C1 C7 C15 C17 114.7(4) . . . . ?
C10 C9 C18 C20 -58.3(10) . . . . ?
C8 C9 C18 C20 125.0(8) . . . . ?
C10 C9 C18 C19 109.0(6) . . . . ?
C8 C9 C18 C19 -67.7(7) . . . . ?
C6 N2 C21 C26 -110.7(3) . . . . ?
FE1 N2 C21 C26 81.0(3) . . . . ?
C6 N2 C21 C22 67.6(4) . . . . ?
FE1 N2 C21 C22 -100.8(3) . . . . ?
C26 C21 C22 C23 1.8(4) . . . . ?
N2 C21 C22 C23 -176.5(2) . . . . ?
C26 C21 C22 C30 -174.5(3) . . . . ?
N2 C21 C22 C30 7.3(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C30 C22 C23 C24 176.3(3) . . . . ?
C22 C23 C24 C25 -1.9(5) . . . . ?
C23 C24 C25 C26 2.1(5) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C24 C25 C26 C27 179.9(3) . . . . ?
C22 C21 C26 C25 -1.6(4) . . . . ?
N2 C21 C26 C25 176.7(3) . . . . ?
C22 C21 C26 C27 178.1(3) . . . . ?
N2 C21 C26 C27 -3.7(4) . . . . ?
C25 C26 C27 C28 -47.7(4) . . . . ?
C21 C26 C27 C28 132.7(3) . . . . ?
C25 C26 C27 C29 76.8(4) . . . . ?
C21 C26 C27 C29 -102.8(3) . . . . ?
C23 C22 C30 C31 -60.2(4) . . . . ?
C21 C22 C30 C31 116.0(3) . . . . ?
C23 C22 C30 C32 64.4(4) . . . . ?
C21 C22 C30 C32 -119.4(3) . . . . ?
C37 N3 C33 C34 1.7(5) . . . . ?
FE1 N3 C33 C34 -179.8(3) . . . . ?
N3 C33 C34 C35 -1.1(6) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C33 N3 C37 C36 -0.9(5) . . . . ?
FE1 N3 C37 C36 -179.5(2) . . . . ?
C35 C36 C37 N3 -0.4(5) . . . . ?
C42 N4 C39 C40 -1.2(3) . . . . ?
FE2 N4 C39 C40 173.7(2) . . . . ?
C42 N4 C39 C43 171.3(3) . . . . ?
FE2 N4 C39 C43 -13.8(3) . . . . ?
N4 C39 C40 C41 1.0(4) . . . . ?
C43 C39 C40 C41 -169.6(3) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C39 N4 C42 C41 1.0(3) . . . . ?
FE2 N4 C42 C41 -171.0(3) . . . . ?
C39 N4 C42 C38 -172.6(3) . . . . ?
FE2 N4 C42 C38 15.5(5) . . . . ?
C40 C41 C42 N4 -0.4(4) . . . . ?
C40 C41 C42 C38 173.1(3) . . . . ?
C44 C38 C42 N4 -110.9(3) . . . . ?
C48 C38 C42 N4 74.4(4) . . . . ?
C44 C38 C42 C41 76.4(4) . . . . ?
C48 C38 C42 C41 -98.2(4) . . . . ?
C58 N5 C43 C39 -169.8(3) . . . . ?
FE2 N5 C43 C39 8.6(3) . . . . ?
C40 C39 C43 N5 173.6(3) . . . . ?
N4 C39 C43 N5 3.5(4) . . . . ?
C48 C38 C44 C45 0.1(4) . . . . ?
C42 C38 C44 C45 -174.5(3) . . . . ?
C48 C38 C44 C55 -179.0(3) . . . . ?
C42 C38 C44 C55 6.4(4) . . . . ?
C38 C44 C45 C46 0.7(5) . . . . ?
C55 C44 C45 C46 179.8(3) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C44 C45 C46 C52 176.0(3) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C52 C46 C47 C48 -176.7(3) . . . . ?
C46 C47 C48 C38 0.7(5) . . . . ?
C46 C47 C48 C49 180.0(3) . . . . ?
C44 C38 C48 C47 -0.7(4) . . . . ?
C42 C38 C48 C47 173.9(3) . . . . ?
C44 C38 C48 C49 -180.0(3) . . . . ?
C42 C38 C48 C49 -5.4(4) . . . . ?
C47 C48 C49 C51 -43.4(5) . . . . ?
C38 C48 C49 C51 135.9(4) . . . . ?
C47 C48 C49 C50 80.7(4) . . . . ?
C38 C48 C49 C50 -100.0(4) . . . . ?
C45 C46 C52 C54 -83.4(7) . . . . ?
C47 C46 C52 C54 93.2(6) . . . . ?
C45 C46 C52 C53 37.2(6) . . . . ?
C47 C46 C52 C53 -146.2(4) . . . . ?
C38 C44 C55 C57 -141.4(3) . . . . ?
C45 C44 C55 C57 39.5(4) . . . . ?
C38 C44 C55 C56 95.2(4) . . . . ?
C45 C44 C55 C56 -83.9(4) . . . . ?
C43 N5 C58 C63 -68.0(4) . . . . ?
FE2 N5 C58 C63 113.9(3) . . . . ?
C43 N5 C58 C59 109.3(3) . . . . ?
FE2 N5 C58 C59 -68.8(4) . . . . ?
C63 C58 C59 C60 2.7(4) . . . . ?
N5 C58 C59 C60 -174.6(3) . . . . ?
C63 C58 C59 C67 179.2(3) . . . . ?
N5 C58 C59 C67 1.9(4) . . . . ?
C58 C59 C60 C61 -1.4(5) . . . . ?
C67 C59 C60 C61 -177.9(3) . . . . ?
C59 C60 C61 C62 -0.8(5) . . . . ?
C60 C61 C62 C63 1.8(5) . . . . ?
C59 C58 C63 C62 -1.8(4) . . . . ?
N5 C58 C63 C62 175.4(2) . . . . ?
C59 C58 C63 C64 174.8(3) . . . . ?
N5 C58 C63 C64 -8.0(4) . . . . ?
C61 C62 C63 C58 -0.5(4) . . . . ?
C61 C62 C63 C64 -177.3(3) . . . . ?
C58 C63 C64 C65 -112.8(4) . . . . ?
C62 C63 C64 C65 63.7(4) . . . . ?
C58 C63 C64 C66 122.7(3) . . . . ?
C62 C63 C64 C66 -60.8(4) . . . . ?
C60 C59 C67 C68 75.8(5) . . . . ?
C58 C59 C67 C68 -100.5(5) . . . . ?
C60 C59 C67 C69 -50.2(5) . . . . ?
C58 C59 C67 C69 133.4(4) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.074


# SQUEEZE RESULTS (Version = 191016)
# 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 0.037 0.500 0.500 968 246 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
