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

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

data_exp_2135
_database_code_depnum_ccdc_archive 'CCDC 1584004'
_audit_update_record             
;
2017-11-05 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H19 Fe N'
_chemical_formula_sum            'C25 H19 Fe N'
_chemical_formula_weight         389.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Fe1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.3370(3)
_cell_length_b                   10.4908(4)
_cell_length_c                   23.2831(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.626(3)
_cell_angle_gamma                90.00
_cell_volume                     1783.49(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.7250
_cell_measurement_theta_min      3.8920
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7550
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  40.00   1.00    2.00    --   18.64 -57.00 -60.00   65
  2  ω     37.00  85.00   1.00    2.00    --   18.64-146.00-164.00   48
  3  ω    -48.00  36.00   1.00    2.00    --   18.64 -77.00 -90.00   84
  4  ω     36.00  86.00   1.00    2.00    --   18.64  57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0704071000
_diffrn_orient_matrix_UB_12      0.0029298000
_diffrn_orient_matrix_UB_13      0.0231414000
_diffrn_orient_matrix_UB_21      -0.0652479000
_diffrn_orient_matrix_UB_22      -0.0114523000
_diffrn_orient_matrix_UB_23      0.0199167000
_diffrn_orient_matrix_UB_31      0.0144119000
_diffrn_orient_matrix_UB_32      -0.0665998000
_diffrn_orient_matrix_UB_33      -0.0023970000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2978
_reflns_number_total             3375
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0386P)²+1.0588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.6132(3) 0.6525(2) 0.15352(8) 0.0145(4) Uani 1 d . . .
H1 H 0.6848 0.7313 0.1534 0.017 Uiso 1 calc . . R
C2 C 0.4701(3) 0.6158(2) 0.11111(9) 0.0172(5) Uani 1 d . . .
H2 H 0.4261 0.6651 0.0768 0.021 Uiso 1 calc . . R
C3 C 0.4035(3) 0.4949(2) 0.12669(9) 0.0177(5) Uani 1 d . . .
H3 H 0.3053 0.4464 0.1051 0.021 Uiso 1 calc . . R
C4 C 0.5046(3) 0.4561(2) 0.17893(9) 0.0150(4) Uani 1 d . . .
H4 H 0.4882 0.3759 0.1994 0.018 Uiso 1 calc . . R
C5 C 0.6364(3) 0.5535(2) 0.19632(8) 0.0124(4) Uani 1 d . . .
C6 C 0.6976(3) 0.3469(2) 0.05469(10) 0.0254(6) Uani 1 d . . .
H6 H 0.5963 0.2966 0.0358 0.031 Uiso 1 calc . . R
C7 C 0.7605(3) 0.4656(2) 0.03512(9) 0.0226(5) Uani 1 d . . .
H7 H 0.7103 0.5116 0.0005 0.027 Uiso 1 calc . . R
C8 C 0.9084(3) 0.5066(2) 0.07482(9) 0.0169(5) Uani 1 d . . .
H8 H 0.9783 0.5857 0.0724 0.020 Uiso 1 calc . . R
C9 C 0.9360(3) 0.4128(2) 0.11885(9) 0.0161(4) Uani 1 d . . .
H9 H 1.0286 0.4160 0.1521 0.019 Uiso 1 calc . . R
C10 C 0.8055(3) 0.3139(2) 0.10660(10) 0.0214(5) Uani 1 d . . .
H10 H 0.7928 0.2368 0.1296 0.026 Uiso 1 calc . . R
C11 C 0.7574(3) 0.55110(19) 0.25095(8) 0.0123(4) Uani 1 d . . .
C12 C 0.6916(3) 0.49501(19) 0.29824(9) 0.0132(4) Uani 1 d . . .
H12 H 0.5758 0.4582 0.2943 0.016 Uiso 1 calc . . R
C13 C 0.7957(3) 0.49197(19) 0.35275(9) 0.0135(4) Uani 1 d . . .
C14 C 0.7195(3) 0.4351(2) 0.40415(9) 0.0148(4) Uani 1 d . . .
C15 C 0.5341(3) 0.4051(2) 0.40406(9) 0.0168(5) Uani 1 d . . .
H15 H 0.4547 0.4210 0.3712 0.020 Uiso 1 calc . . R
C16 C 0.4667(3) 0.3517(2) 0.45236(9) 0.0208(5) Uani 1 d . . .
H16 H 0.3429 0.3319 0.4516 0.025 Uiso 1 calc . . R
C17 C 0.5837(3) 0.3281(2) 0.50157(9) 0.0216(5) Uani 1 d . . .
H17 H 0.5390 0.2916 0.5338 0.026 Uiso 1 calc . . R
C18 C 0.7678(3) 0.3590(2) 0.50259(9) 0.0218(5) Uani 1 d . . .
H18 H 0.8462 0.3446 0.5358 0.026 Uiso 1 calc . . R
C19 C 0.8351(3) 0.4113(2) 0.45429(9) 0.0180(5) Uani 1 d . . .
H19 H 0.9590 0.4308 0.4553 0.022 Uiso 1 calc . . R
C20 C 1.0351(3) 0.59439(19) 0.31459(8) 0.0135(4) Uani 1 d . . .
C21 C 1.2161(3) 0.6429(2) 0.32369(9) 0.0170(5) Uani 1 d . . .
H21 H 1.2798 0.6374 0.3602 0.020 Uiso 1 calc . . R
C22 C 1.2981(3) 0.6975(2) 0.27969(9) 0.0176(5) Uani 1 d . . .
H22 H 1.4172 0.7282 0.2863 0.021 Uiso 1 calc . . R
C23 C 1.2031(3) 0.7075(2) 0.22424(9) 0.0169(5) Uani 1 d . . .
H23 H 1.2596 0.7449 0.1944 0.020 Uiso 1 calc . . R
C24 C 1.0279(3) 0.6622(2) 0.21410(9) 0.0144(4) Uani 1 d . . .
H24 H 0.9667 0.6698 0.1773 0.017 Uiso 1 calc . . R
C25 C 0.9378(3) 0.60415(19) 0.25848(8) 0.0122(4) Uani 1 d . . .
Fe1 Fe 0.67609(4) 0.48375(3) 0.116048(12) 0.01184(11) Uani 1 d . . .
N1 N 0.9640(2) 0.53974(17) 0.36076(7) 0.0142(4) Uani 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
C1 H1 0.9800 . ?
C1 C2 1.422(3) . ?
C1 C5 1.438(3) . ?
C1 Fe1 2.046(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.420(3) . ?
C2 Fe1 2.045(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.421(3) . ?
C3 Fe1 2.043(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.438(3) . ?
C4 Fe1 2.043(2) . ?
C5 C11 1.478(3) . ?
C5 Fe1 2.0544(19) . ?
C6 H6 0.9800 . ?
C6 C7 1.419(3) . ?
C6 C10 1.421(3) . ?
C6 Fe1 2.042(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.421(3) . ?
C7 Fe1 2.049(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.421(3) . ?
C8 Fe1 2.051(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.421(3) . ?
C9 Fe1 2.042(2) . ?
C10 H10 0.9800 . ?
C10 Fe1 2.041(2) . ?
C11 C12 1.377(3) . ?
C11 C25 1.431(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.416(3) . ?
C13 C14 1.494(3) . ?
C13 N1 1.329(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.397(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.419(3) . ?
C20 C25 1.429(3) . ?
C20 N1 1.366(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.410(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.418(3) . ?

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
C2 C1 H1 125.8 . . ?
C2 C1 C5 108.39(19) . . ?
C2 C1 Fe1 69.64(12) . . ?
C5 C1 H1 125.8 . . ?
C5 C1 Fe1 69.80(12) . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 69.69(12) . . ?
C3 C2 C1 108.27(19) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 69.59(12) . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.11(19) . . ?
C2 C3 Fe1 69.77(12) . . ?
C4 C3 H3 125.9 . . ?
C4 C3 Fe1 69.65(12) . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.52(19) . . ?
C3 C4 Fe1 69.65(12) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Fe1 69.89(11) . . ?
Fe1 C4 H4 125.7 . . ?
C1 C5 C4 106.71(18) . . ?
C1 C5 C11 128.99(19) . . ?
C1 C5 Fe1 69.15(11) . . ?
C4 C5 C11 124.11(18) . . ?
C4 C5 Fe1 69.02(11) . . ?
C11 C5 Fe1 130.54(14) . . ?
C7 C6 H6 125.8 . . ?
C7 C6 C10 108.4(2) . . ?
C7 C6 Fe1 69.98(13) . . ?
C10 C6 H6 125.8 . . ?
C10 C6 Fe1 69.59(12) . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 H7 126.0 . . ?
C6 C7 C8 107.9(2) . . ?
C6 C7 Fe1 69.44(13) . . ?
C8 C7 H7 126.0 . . ?
C8 C7 Fe1 69.77(12) . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 H8 126.1 . . ?
C7 C8 Fe1 69.66(12) . . ?
C9 C8 C7 107.8(2) . . ?
C9 C8 H8 126.1 . . ?
C9 C8 Fe1 69.38(12) . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.35(19) . . ?
C8 C9 Fe1 69.99(12) . . ?
C10 C9 H9 125.8 . . ?
C10 C9 Fe1 69.58(12) . . ?
Fe1 C9 H9 125.8 . . ?
C6 C10 C9 107.5(2) . . ?
C6 C10 H10 126.2 . . ?
C6 C10 Fe1 69.67(13) . . ?
C9 C10 H10 126.2 . . ?
C9 C10 Fe1 69.69(12) . . ?
Fe1 C10 H10 126.2 . . ?
C12 C11 C5 117.87(18) . . ?
C12 C11 C25 117.43(18) . . ?
C25 C11 C5 124.69(18) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.72(19) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 121.03(19) . . ?
N1 C13 C12 121.98(19) . . ?
N1 C13 C14 116.99(18) . . ?
C15 C14 C13 122.01(18) . . ?
C15 C14 C19 118.21(19) . . ?
C19 C14 C13 119.77(19) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C25 119.14(19) . . ?
N1 C20 C21 117.19(18) . . ?
N1 C20 C25 123.67(19) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.92(19) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.33(19) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C11 117.20(18) . . ?
C24 C25 C11 124.71(18) . . ?
C24 C25 C20 118.06(18) . . ?
C1 Fe1 C5 41.05(8) . . ?
C1 Fe1 C7 124.99(9) . . ?
C1 Fe1 C8 109.34(9) . . ?
C2 Fe1 C1 40.67(8) . . ?
C2 Fe1 C5 68.89(8) . . ?
C2 Fe1 C7 107.42(9) . . ?
C2 Fe1 C8 122.56(9) . . ?
C3 Fe1 C1 68.55(9) . . ?
C3 Fe1 C2 40.64(9) . . ?
C3 Fe1 C5 68.99(8) . . ?
C3 Fe1 C7 120.30(9) . . ?
C3 Fe1 C8 156.75(9) . . ?
C4 Fe1 C1 68.70(9) . . ?
C4 Fe1 C2 68.46(9) . . ?
C4 Fe1 C3 40.70(8) . . ?
C4 Fe1 C5 41.09(8) . . ?
C4 Fe1 C7 155.35(9) . . ?
C4 Fe1 C8 161.97(9) . . ?
C6 Fe1 C1 160.48(9) . . ?
C6 Fe1 C2 122.98(9) . . ?
C6 Fe1 C3 105.59(9) . . ?
C6 Fe1 C4 119.79(9) . . ?
C6 Fe1 C5 156.12(10) . . ?
C6 Fe1 C7 40.58(10) . . ?
C6 Fe1 C8 68.27(9) . . ?
C6 Fe1 C9 68.29(9) . . ?
C7 Fe1 C5 162.22(9) . . ?
C7 Fe1 C8 40.57(9) . . ?
C8 Fe1 C5 125.65(8) . . ?
C9 Fe1 C1 123.41(9) . . ?
C9 Fe1 C2 158.63(9) . . ?
C9 Fe1 C3 159.94(9) . . ?
C9 Fe1 C4 124.35(8) . . ?
C9 Fe1 C5 108.42(8) . . ?
C9 Fe1 C7 68.29(9) . . ?
C9 Fe1 C8 40.63(8) . . ?
C10 Fe1 C1 158.12(9) . . ?
C10 Fe1 C2 159.14(9) . . ?
C10 Fe1 C3 122.31(9) . . ?
C10 Fe1 C4 106.21(9) . . ?
C10 Fe1 C5 121.20(9) . . ?
C10 Fe1 C6 40.74(9) . . ?
C10 Fe1 C7 68.54(9) . . ?
C10 Fe1 C8 68.56(9) . . ?
C10 Fe1 C9 40.74(9) . . ?
C13 N1 C20 117.97(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.2(2) . . . . ?
C1 C2 C3 Fe1 -59.14(14) . . . . ?
C1 C2 Fe1 C3 119.64(17) . . . . ?
C1 C2 Fe1 C4 81.96(13) . . . . ?
C1 C2 Fe1 C5 37.71(12) . . . . ?
C1 C2 Fe1 C6 -165.67(13) . . . . ?
C1 C2 Fe1 C7 -123.85(13) . . . . ?
C1 C2 Fe1 C8 -81.95(14) . . . . ?
C1 C2 Fe1 C9 -49.0(3) . . . . ?
C1 C2 Fe1 C10 160.8(2) . . . . ?
C1 C5 C11 C12 142.1(2) . . . . ?
C1 C5 C11 C25 -37.2(3) . . . . ?
C1 C5 Fe1 C2 -37.37(12) . . . . ?
C1 C5 Fe1 C3 -81.06(13) . . . . ?
C1 C5 Fe1 C4 -118.39(17) . . . . ?
C1 C5 Fe1 C6 -162.1(2) . . . . ?
C1 C5 Fe1 C7 43.8(3) . . . . ?
C1 C5 Fe1 C8 78.29(14) . . . . ?
C1 C5 Fe1 C9 120.09(12) . . . . ?
C1 C5 Fe1 C10 163.04(12) . . . . ?
C2 C1 C5 C4 0.1(2) . . . . ?
C2 C1 C5 C11 -174.9(2) . . . . ?
C2 C1 C5 Fe1 59.14(14) . . . . ?
C2 C1 Fe1 C3 -37.46(12) . . . . ?
C2 C1 Fe1 C4 -81.32(13) . . . . ?
C2 C1 Fe1 C5 -119.67(17) . . . . ?
C2 C1 Fe1 C6 38.4(3) . . . . ?
C2 C1 Fe1 C7 75.29(15) . . . . ?
C2 C1 Fe1 C8 117.81(13) . . . . ?
C2 C1 Fe1 C9 160.76(12) . . . . ?
C2 C1 Fe1 C10 -161.7(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C3 C4 Fe1 -59.38(15) . . . . ?
C2 C3 Fe1 C1 37.49(12) . . . . ?
C2 C3 Fe1 C4 119.34(18) . . . . ?
C2 C3 Fe1 C5 81.67(13) . . . . ?
C2 C3 Fe1 C6 -122.86(13) . . . . ?
C2 C3 Fe1 C7 -81.46(15) . . . . ?
C2 C3 Fe1 C8 -51.8(3) . . . . ?
C2 C3 Fe1 C9 168.0(2) . . . . ?
C2 C3 Fe1 C10 -163.89(12) . . . . ?
C3 C2 Fe1 C1 -119.64(17) . . . . ?
C3 C2 Fe1 C4 -37.67(12) . . . . ?
C3 C2 Fe1 C5 -81.93(13) . . . . ?
C3 C2 Fe1 C6 74.69(15) . . . . ?
C3 C2 Fe1 C7 116.51(13) . . . . ?
C3 C2 Fe1 C8 158.42(13) . . . . ?
C3 C2 Fe1 C9 -168.7(2) . . . . ?
C3 C2 Fe1 C10 41.2(3) . . . . ?
C3 C4 C5 C1 0.0(2) . . . . ?
C3 C4 C5 C11 175.35(19) . . . . ?
C3 C4 C5 Fe1 -59.12(14) . . . . ?
C3 C4 Fe1 C1 81.46(14) . . . . ?
C3 C4 Fe1 C2 37.62(13) . . . . ?
C3 C4 Fe1 C5 119.78(18) . . . . ?
C3 C4 Fe1 C6 -79.02(15) . . . . ?
C3 C4 Fe1 C7 -47.3(3) . . . . ?
C3 C4 Fe1 C8 168.6(3) . . . . ?
C3 C4 Fe1 C9 -161.84(13) . . . . ?
C3 C4 Fe1 C10 -121.04(14) . . . . ?
C4 C3 Fe1 C1 -81.85(13) . . . . ?
C4 C3 Fe1 C2 -119.34(18) . . . . ?
C4 C3 Fe1 C5 -37.67(13) . . . . ?
C4 C3 Fe1 C6 117.81(14) . . . . ?
C4 C3 Fe1 C7 159.20(13) . . . . ?
C4 C3 Fe1 C8 -171.1(2) . . . . ?
C4 C3 Fe1 C9 48.6(3) . . . . ?
C4 C3 Fe1 C10 76.77(15) . . . . ?
C4 C5 C11 C12 -32.2(3) . . . . ?
C4 C5 C11 C25 148.5(2) . . . . ?
C4 C5 Fe1 C1 118.39(17) . . . . ?
C4 C5 Fe1 C2 81.02(13) . . . . ?
C4 C5 Fe1 C3 37.32(13) . . . . ?
C4 C5 Fe1 C6 -43.7(3) . . . . ?
C4 C5 Fe1 C7 162.2(3) . . . . ?
C4 C5 Fe1 C8 -163.33(13) . . . . ?
C4 C5 Fe1 C9 -121.53(13) . . . . ?
C4 C5 Fe1 C10 -78.58(14) . . . . ?
C5 C1 C2 C3 -0.2(2) . . . . ?
C5 C1 C2 Fe1 -59.24(14) . . . . ?
C5 C1 Fe1 C2 119.67(17) . . . . ?
C5 C1 Fe1 C3 82.21(13) . . . . ?
C5 C1 Fe1 C4 38.36(12) . . . . ?
C5 C1 Fe1 C6 158.1(2) . . . . ?
C5 C1 Fe1 C7 -165.03(12) . . . . ?
C5 C1 Fe1 C8 -122.51(12) . . . . ?
C5 C1 Fe1 C9 -79.57(14) . . . . ?
C5 C1 Fe1 C10 -42.0(3) . . . . ?
C5 C4 Fe1 C1 -38.32(12) . . . . ?
C5 C4 Fe1 C2 -82.16(13) . . . . ?
C5 C4 Fe1 C3 -119.78(18) . . . . ?
C5 C4 Fe1 C6 161.20(13) . . . . ?
C5 C4 Fe1 C7 -167.1(2) . . . . ?
C5 C4 Fe1 C8 48.9(3) . . . . ?
C5 C4 Fe1 C9 78.39(15) . . . . ?
C5 C4 Fe1 C10 119.18(13) . . . . ?
C5 C11 C12 C13 -177.97(18) . . . . ?
C5 C11 C25 C20 179.38(18) . . . . ?
C5 C11 C25 C24 -2.4(3) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C6 C7 C8 Fe1 -59.17(15) . . . . ?
C6 C7 Fe1 C1 -162.05(13) . . . . ?
C6 C7 Fe1 C2 -120.70(14) . . . . ?
C6 C7 Fe1 C3 -78.24(16) . . . . ?
C6 C7 Fe1 C4 -44.5(3) . . . . ?
C6 C7 Fe1 C5 164.2(2) . . . . ?
C6 C7 Fe1 C8 119.25(19) . . . . ?
C6 C7 Fe1 C9 81.54(14) . . . . ?
C6 C7 Fe1 C10 37.57(13) . . . . ?
C6 C10 Fe1 C1 -169.8(2) . . . . ?
C6 C10 Fe1 C2 45.2(3) . . . . ?
C6 C10 Fe1 C3 75.70(16) . . . . ?
C6 C10 Fe1 C4 117.08(14) . . . . ?
C6 C10 Fe1 C5 159.21(13) . . . . ?
C6 C10 Fe1 C7 -37.43(13) . . . . ?
C6 C10 Fe1 C8 -81.17(14) . . . . ?
C6 C10 Fe1 C9 -118.66(19) . . . . ?
C7 C6 C10 C9 -0.2(2) . . . . ?
C7 C6 C10 Fe1 59.43(16) . . . . ?
C7 C6 Fe1 C1 49.1(3) . . . . ?
C7 C6 Fe1 C2 77.94(16) . . . . ?
C7 C6 Fe1 C3 118.65(14) . . . . ?
C7 C6 Fe1 C4 160.31(13) . . . . ?
C7 C6 Fe1 C5 -168.16(18) . . . . ?
C7 C6 Fe1 C8 -37.65(13) . . . . ?
C7 C6 Fe1 C9 -81.54(14) . . . . ?
C7 C6 Fe1 C10 -119.59(19) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 Fe1 -59.27(15) . . . . ?
C7 C8 Fe1 C1 -121.64(14) . . . . ?
C7 C8 Fe1 C2 -78.49(16) . . . . ?
C7 C8 Fe1 C3 -41.1(3) . . . . ?
C7 C8 Fe1 C4 157.9(3) . . . . ?
C7 C8 Fe1 C5 -164.60(13) . . . . ?
C7 C8 Fe1 C6 37.66(14) . . . . ?
C7 C8 Fe1 C9 119.21(19) . . . . ?
C7 C8 Fe1 C10 81.62(15) . . . . ?
C8 C7 Fe1 C1 78.69(15) . . . . ?
C8 C7 Fe1 C2 120.04(14) . . . . ?
C8 C7 Fe1 C3 162.50(13) . . . . ?
C8 C7 Fe1 C4 -163.77(19) . . . . ?
C8 C7 Fe1 C5 45.0(3) . . . . ?
C8 C7 Fe1 C6 -119.25(19) . . . . ?
C8 C7 Fe1 C9 -37.72(13) . . . . ?
C8 C7 Fe1 C10 -81.68(14) . . . . ?
C8 C9 C10 C6 0.2(2) . . . . ?
C8 C9 C10 Fe1 -59.46(15) . . . . ?
C8 C9 Fe1 C1 -80.82(15) . . . . ?
C8 C9 Fe1 C2 -44.7(3) . . . . ?
C8 C9 Fe1 C3 157.2(2) . . . . ?
C8 C9 Fe1 C4 -166.45(13) . . . . ?
C8 C9 Fe1 C5 -123.72(13) . . . . ?
C8 C9 Fe1 C6 81.49(14) . . . . ?
C8 C9 Fe1 C7 37.66(13) . . . . ?
C8 C9 Fe1 C10 119.54(18) . . . . ?
C9 C8 Fe1 C1 119.15(13) . . . . ?
C9 C8 Fe1 C2 162.30(12) . . . . ?
C9 C8 Fe1 C3 -160.3(2) . . . . ?
C9 C8 Fe1 C4 38.7(3) . . . . ?
C9 C8 Fe1 C5 76.19(15) . . . . ?
C9 C8 Fe1 C6 -81.55(14) . . . . ?
C9 C8 Fe1 C7 -119.21(19) . . . . ?
C9 C8 Fe1 C10 -37.59(13) . . . . ?
C9 C10 Fe1 C1 -51.2(3) . . . . ?
C9 C10 Fe1 C2 163.9(2) . . . . ?
C9 C10 Fe1 C3 -165.64(12) . . . . ?
C9 C10 Fe1 C4 -124.26(13) . . . . ?
C9 C10 Fe1 C5 -82.12(14) . . . . ?
C9 C10 Fe1 C6 118.66(19) . . . . ?
C9 C10 Fe1 C7 81.23(14) . . . . ?
C9 C10 Fe1 C8 37.49(13) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
C10 C6 C7 Fe1 -59.19(15) . . . . ?
C10 C6 Fe1 C1 168.7(2) . . . . ?
C10 C6 Fe1 C2 -162.47(13) . . . . ?
C10 C6 Fe1 C3 -121.76(14) . . . . ?
C10 C6 Fe1 C4 -80.11(15) . . . . ?
C10 C6 Fe1 C5 -48.6(3) . . . . ?
C10 C6 Fe1 C7 119.59(19) . . . . ?
C10 C6 Fe1 C8 81.94(14) . . . . ?
C10 C6 Fe1 C9 38.05(13) . . . . ?
C10 C9 Fe1 C1 159.64(13) . . . . ?
C10 C9 Fe1 C2 -164.2(2) . . . . ?
C10 C9 Fe1 C3 37.7(3) . . . . ?
C10 C9 Fe1 C4 74.01(15) . . . . ?
C10 C9 Fe1 C5 116.74(13) . . . . ?
C10 C9 Fe1 C6 -38.05(13) . . . . ?
C10 C9 Fe1 C7 -81.88(14) . . . . ?
C10 C9 Fe1 C8 -119.54(18) . . . . ?
C11 C5 Fe1 C1 -124.1(2) . . . . ?
C11 C5 Fe1 C2 -161.4(2) . . . . ?
C11 C5 Fe1 C3 154.9(2) . . . . ?
C11 C5 Fe1 C4 117.5(2) . . . . ?
C11 C5 Fe1 C6 73.9(3) . . . . ?
C11 C5 Fe1 C7 -80.2(3) . . . . ?
C11 C5 Fe1 C8 -45.8(2) . . . . ?
C11 C5 Fe1 C9 -4.0(2) . . . . ?
C11 C5 Fe1 C10 39.0(2) . . . . ?
C11 C12 C13 C14 177.64(19) . . . . ?
C11 C12 C13 N1 -1.9(3) . . . . ?
C12 C11 C25 C20 0.1(3) . . . . ?
C12 C11 C25 C24 178.30(19) . . . . ?
C12 C13 C14 C15 -12.4(3) . . . . ?
C12 C13 C14 C19 167.90(19) . . . . ?
C12 C13 N1 C20 0.8(3) . . . . ?
C13 C14 C15 C16 179.72(19) . . . . ?
C13 C14 C19 C18 179.8(2) . . . . ?
C14 C13 N1 C20 -178.77(18) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C19 C14 C15 C16 -0.6(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C20 C25 C11 178.47(18) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
C21 C20 N1 C13 -178.92(18) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C11 -178.0(2) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
C25 C11 C12 C13 1.4(3) . . . . ?
C25 C20 C21 C22 -0.5(3) . . . . ?
C25 C20 N1 C13 0.7(3) . . . . ?
Fe1 C1 C2 C3 59.08(15) . . . . ?
Fe1 C1 C5 C4 -59.05(13) . . . . ?
Fe1 C1 C5 C11 125.9(2) . . . . ?
Fe1 C2 C3 C4 59.31(15) . . . . ?
Fe1 C3 C4 C5 59.27(14) . . . . ?
Fe1 C4 C5 C1 59.14(13) . . . . ?
Fe1 C4 C5 C11 -125.5(2) . . . . ?
Fe1 C5 C11 C12 -122.76(19) . . . . ?
Fe1 C5 C11 C25 57.9(3) . . . . ?
Fe1 C6 C7 C8 59.37(15) . . . . ?
Fe1 C6 C10 C9 -59.65(14) . . . . ?
Fe1 C7 C8 C9 59.09(15) . . . . ?
Fe1 C8 C9 C10 59.20(14) . . . . ?
Fe1 C9 C10 C6 59.64(15) . . . . ?
N1 C13 C14 C15 167.2(2) . . . . ?
N1 C13 C14 C19 -12.5(3) . . . . ?
N1 C20 C21 C22 179.17(19) . . . . ?
N1 C20 C25 C11 -1.1(3) . . . . ?
N1 C20 C25 C24 -179.51(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_exp_2213
_database_code_depnum_ccdc_archive 'CCDC 1584006'
_audit_update_record             
;
2017-11-05 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H21 Fe N'
_chemical_formula_sum            'C26 H21 Fe N'
_chemical_formula_weight         403.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Fe1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.36603(17)
_cell_length_b                   20.5582(4)
_cell_length_c                   11.3490(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.835(2)
_cell_angle_gamma                90.00
_cell_volume                     1858.12(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3346
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.0300
_cell_measurement_theta_min      4.2950
_exptl_absorpt_coefficient_mu    6.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6994
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  50.00   1.00    1.00    --    0.00  57.00  60.00   53
  2  ω     39.00 124.00   1.00    1.00    --   54.00  37.00 150.00   85
  3  ω     86.00 177.00   1.00    1.00    --  108.00  50.00 150.00   91
  4  ω    100.00 142.00   1.00    1.00    --  108.00 111.00  60.00   42
  5  ω    103.00 169.00   1.00    1.00    --  108.00  50.00 120.00   66
  6  ω     94.00 120.00   1.00    1.00    --  108.00 -63.00 -30.00   26
  7  ω     87.00 133.00   1.00    1.00    --  108.00 -91.00 -60.00   46
  8  ω     41.00 127.00   1.00    1.00    --  108.00 -50.00 -90.00   86
  9  ω     66.00  91.00   1.00    1.00    --   54.00  57.00 -60.00   25
 10  ω     89.00 177.00   1.00    1.00    --  108.00  77.00-120.00   88
 11  ω     36.00  74.00   1.00    1.00    --  108.00 -91.00 -60.00   38
 12  ω     23.00  86.00   1.00    1.00    --   54.00-125.00 -30.00   63
 13  ω    -16.00  84.00   1.00    1.00    --   54.00 -77.00   0.00  100
 14  ω    -68.00   4.00   1.00    1.00    --    0.00 -57.00 -60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0874384000
_diffrn_orient_matrix_UB_12      -0.0007889000
_diffrn_orient_matrix_UB_13      -0.1407901000
_diffrn_orient_matrix_UB_21      -0.1244996000
_diffrn_orient_matrix_UB_22      -0.0515674000
_diffrn_orient_matrix_UB_23      0.0174270000
_diffrn_orient_matrix_UB_31      -0.1192632000
_diffrn_orient_matrix_UB_32      0.0543920000
_diffrn_orient_matrix_UB_33      0.0144941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3136
_reflns_number_total             3490
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.6844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C1(H1), C8(H8), C3(H3), C2(H2), C9(H9), C6(H6), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C26(H26), C25(H25), C24(H24), C23(H23), C20(H20), C22(H22),
 C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0495(3) 0.64713(10) 0.80368(18) 0.0161(4) Uani 1 1 d . . .
H1 H -0.1140 0.6446 0.8625 0.019 Uiso 1 1 calc R . .
C2 C -0.0456(3) 0.70107(10) 0.72594(19) 0.0198(4) Uani 1 1 d . . .
H2 H -0.1060 0.7422 0.7227 0.024 Uiso 1 1 calc R . .
C3 C 0.0600(3) 0.68468(10) 0.65311(19) 0.0186(4) Uani 1 1 d . . .
H3 H 0.0861 0.7127 0.5915 0.022 Uiso 1 1 calc R . .
C4 C 0.1227(3) 0.62073(10) 0.68670(18) 0.0156(4) Uani 1 1 d . . .
H4 H 0.1983 0.5968 0.6512 0.019 Uiso 1 1 calc R . .
C5 C 0.0568(2) 0.59742(10) 0.78130(18) 0.0135(4) Uani 1 1 d . . .
C6 C -0.3130(3) 0.54922(12) 0.5615(2) 0.0253(5) Uani 1 1 d . . .
H6 H -0.3251 0.5106 0.6088 0.030 Uiso 1 1 calc R . .
C7 C -0.3907(3) 0.61028(11) 0.5628(2) 0.0213(5) Uani 1 1 d . . .
H7 H -0.4662 0.6214 0.6109 0.026 Uiso 1 1 calc R . .
C8 C -0.3384(3) 0.65274(13) 0.4834(2) 0.0317(6) Uani 1 1 d . . .
H8 H -0.3728 0.6982 0.4657 0.038 Uiso 1 1 calc R . .
C9 C -0.2294(3) 0.61739(17) 0.4326(2) 0.0432(8) Uani 1 1 d . . .
H9 H -0.1750 0.6343 0.3737 0.052 Uiso 1 1 calc R . .
C10 C -0.2135(3) 0.55381(15) 0.4808(2) 0.0370(7) Uani 1 1 d . . .
H10 H -0.1455 0.5189 0.4619 0.044 Uiso 1 1 calc R . .
C11 C 0.1038(2) 0.53505(10) 0.84963(18) 0.0139(4) Uani 1 1 d . . .
C12 C 0.2290(3) 0.53015(10) 0.96886(17) 0.0145(4) Uani 1 1 d . . .
C13 C 0.3250(3) 0.58277(11) 1.04038(19) 0.0184(4) Uani 1 1 d . . .
C14 C 0.3056(3) 0.65326(11) 1.0014(2) 0.0293(6) Uani 1 1 d . . .
H14A H 0.1990 0.6691 1.0045 0.044 Uiso 1 1 calc R . .
H14B H 0.3114 0.6571 0.9186 0.044 Uiso 1 1 calc R . .
H14C H 0.3940 0.6784 1.0565 0.044 Uiso 1 1 calc R . .
C15 C 0.4428(3) 0.56923(11) 1.15151(19) 0.0214(5) Uani 1 1 d . . .
H15 H 0.5037 0.6035 1.1975 0.026 Uiso 1 1 calc R . .
C16 C 0.4753(3) 0.50582(11) 1.19875(19) 0.0232(5) Uani 1 1 d . . .
H16 H 0.5565 0.4986 1.2745 0.028 Uiso 1 1 calc R . .
C17 C 0.3874(3) 0.45502(11) 1.13322(19) 0.0213(5) Uani 1 1 d . . .
H17 H 0.4085 0.4130 1.1645 0.026 Uiso 1 1 calc R . .
C18 C 0.2640(3) 0.46570(10) 1.01780(18) 0.0148(4) Uani 1 1 d . . .
C19 C 0.0725(2) 0.41743(10) 0.84940(18) 0.0140(4) Uani 1 1 d . . .
C20 C 0.0298(3) 0.47891(10) 0.79288(18) 0.0153(4) Uani 1 1 d . . .
H20 H -0.0504 0.4814 0.7154 0.018 Uiso 1 1 calc R . .
C21 C -0.0027(2) 0.35704(10) 0.78357(17) 0.0134(4) Uani 1 1 d . . .
C22 C 0.0861(3) 0.29868(10) 0.81073(18) 0.0170(4) Uani 1 1 d . . .
H22 H 0.1870 0.2974 0.8747 0.020 Uiso 1 1 calc R . .
C23 C 0.0263(3) 0.24262(10) 0.74377(19) 0.0191(4) Uani 1 1 d . . .
H23 H 0.0870 0.2041 0.7631 0.023 Uiso 1 1 calc R . .
C24 C -0.1239(3) 0.24388(10) 0.64798(19) 0.0174(4) Uani 1 1 d . . .
H24 H -0.1630 0.2066 0.6018 0.021 Uiso 1 1 calc R . .
C25 C -0.2151(3) 0.30113(10) 0.62158(19) 0.0186(4) Uani 1 1 d . . .
H25 H -0.3169 0.3020 0.5585 0.022 Uiso 1 1 calc R . .
C26 C -0.1554(3) 0.35720(10) 0.68873(19) 0.0175(4) Uani 1 1 d . . .
H26 H -0.2179 0.3953 0.6703 0.021 Uiso 1 1 calc R . .
Fe1 Fe -0.13374(4) 0.620727(16) 0.62028(3) 0.01459(11) Uani 1 1 d . . .
N1 N 0.1863(2) 0.41091(8) 0.95881(15) 0.0153(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9800 . ?
C1 C2 1.423(3) . ?
C1 C5 1.428(3) . ?
C1 Fe1 2.056(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.423(3) . ?
C2 Fe1 2.042(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.424(3) . ?
C3 Fe1 2.031(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.431(3) . ?
C4 Fe1 2.044(2) . ?
C5 C11 1.488(3) . ?
C5 Fe1 2.0800(19) . ?
C6 H6 0.9800 . ?
C6 C7 1.416(3) . ?
C6 C10 1.418(4) . ?
C6 Fe1 2.060(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.417(3) . ?
C7 Fe1 2.058(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.420(4) . ?
C8 Fe1 2.037(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.407(4) . ?
C9 Fe1 2.034(2) . ?
C10 H10 0.9800 . ?
C10 Fe1 2.049(2) . ?
C11 C12 1.439(3) . ?
C11 C20 1.373(3) . ?
C12 C13 1.440(3) . ?
C12 C18 1.432(3) . ?
C13 C14 1.509(3) . ?
C13 C15 1.370(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.404(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(3) . ?
C18 N1 1.369(3) . ?
C19 C20 1.413(3) . ?
C19 C21 1.486(3) . ?
C19 N1 1.320(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(3) . ?
C21 C26 1.396(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 H26 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
C2 C1 H1 125.9 . . ?
C2 C1 C5 108.30(18) . . ?
C2 C1 Fe1 69.14(12) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 Fe1 70.73(11) . . ?
Fe1 C1 H1 125.9 . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 70.20(12) . . ?
C3 C2 C1 108.15(18) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 69.14(12) . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.84(18) . . ?
C2 C3 Fe1 69.96(12) . . ?
C4 C3 H3 126.1 . . ?
C4 C3 Fe1 70.07(12) . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.38(18) . . ?
C3 C4 Fe1 69.04(12) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Fe1 71.04(12) . . ?
Fe1 C4 H4 125.8 . . ?
C1 C5 C4 107.31(18) . . ?
C1 C5 C11 127.15(18) . . ?
C1 C5 Fe1 68.89(11) . . ?
C4 C5 C11 125.36(18) . . ?
C4 C5 Fe1 68.36(11) . . ?
C11 C5 Fe1 131.73(14) . . ?
C7 C6 H6 126.0 . . ?
C7 C6 C10 108.1(2) . . ?
C7 C6 Fe1 69.81(13) . . ?
C10 C6 H6 126.0 . . ?
C10 C6 Fe1 69.40(14) . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 H7 126.0 . . ?
C6 C7 C8 107.9(2) . . ?
C6 C7 Fe1 69.97(13) . . ?
C8 C7 H7 126.0 . . ?
C8 C7 Fe1 68.97(13) . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(2) . . ?
C7 C8 Fe1 70.55(12) . . ?
C9 C8 H8 126.1 . . ?
C9 C8 Fe1 69.49(13) . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 Fe1 69.69(13) . . ?
C10 C9 C8 108.3(2) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 Fe1 70.39(14) . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 H10 126.0 . . ?
C6 C10 Fe1 70.24(13) . . ?
C9 C10 C6 108.0(2) . . ?
C9 C10 H10 126.0 . . ?
C9 C10 Fe1 69.28(15) . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C5 123.41(18) . . ?
C20 C11 C5 118.07(18) . . ?
C20 C11 C12 118.43(18) . . ?
C11 C12 C13 126.66(19) . . ?
C18 C12 C11 115.67(18) . . ?
C18 C12 C13 117.63(18) . . ?
C12 C13 C14 124.39(19) . . ?
C15 C13 C12 119.1(2) . . ?
C15 C13 C14 116.55(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15 118.6 . . ?
C13 C15 C16 122.7(2) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C12 120.50(19) . . ?
N1 C18 C12 124.17(18) . . ?
N1 C18 C17 115.32(19) . . ?
C20 C19 C21 120.66(17) . . ?
N1 C19 C20 121.82(19) . . ?
N1 C19 C21 117.42(18) . . ?
C11 C20 C19 121.58(18) . . ?
C11 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C19 119.50(17) . . ?
C22 C21 C26 118.19(19) . . ?
C26 C21 C19 122.16(19) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.00(18) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.37(19) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.78(19) . . ?
C25 C26 H26 119.6 . . ?
C1 Fe1 C5 40.38(8) . . ?
C1 Fe1 C6 120.40(9) . . ?
C1 Fe1 C7 110.45(9) . . ?
C2 Fe1 C1 40.66(8) . . ?
C2 Fe1 C4 68.53(8) . . ?
C2 Fe1 C5 68.20(8) . . ?
C2 Fe1 C6 149.73(10) . . ?
C2 Fe1 C7 115.14(9) . . ?
C2 Fe1 C10 166.10(11) . . ?
C3 Fe1 C1 68.67(8) . . ?
C3 Fe1 C2 40.90(8) . . ?
C3 Fe1 C4 40.89(8) . . ?
C3 Fe1 C5 68.54(8) . . ?
C3 Fe1 C6 169.28(9) . . ?
C3 Fe1 C7 145.41(9) . . ?
C3 Fe1 C8 111.59(9) . . ?
C3 Fe1 C9 104.47(10) . . ?
C3 Fe1 C10 129.00(10) . . ?
C4 Fe1 C1 68.33(8) . . ?
C4 Fe1 C5 40.60(8) . . ?
C4 Fe1 C6 134.20(9) . . ?
C4 Fe1 C7 173.35(9) . . ?
C4 Fe1 C10 109.98(9) . . ?
C6 Fe1 C5 113.96(9) . . ?
C7 Fe1 C5 134.39(9) . . ?
C7 Fe1 C6 40.22(9) . . ?
C8 Fe1 C1 129.38(10) . . ?
C8 Fe1 C2 104.75(10) . . ?
C8 Fe1 C4 145.42(9) . . ?
C8 Fe1 C5 169.60(10) . . ?
C8 Fe1 C6 67.98(10) . . ?
C8 Fe1 C7 40.49(9) . . ?
C8 Fe1 C10 68.21(11) . . ?
C9 Fe1 C1 166.44(12) . . ?
C9 Fe1 C2 126.71(11) . . ?
C9 Fe1 C4 114.70(9) . . ?
C9 Fe1 C5 149.55(10) . . ?
C9 Fe1 C6 67.86(11) . . ?
C9 Fe1 C7 68.10(10) . . ?
C9 Fe1 C8 40.82(11) . . ?
C9 Fe1 C10 40.32(12) . . ?
C10 Fe1 C1 152.79(11) . . ?
C10 Fe1 C5 120.33(10) . . ?
C10 Fe1 C6 40.37(10) . . ?
C10 Fe1 C7 67.89(10) . . ?
C19 N1 C18 118.32(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C2 C3 Fe1 59.58(14) . . . . ?
C1 C2 Fe1 C3 -119.44(18) . . . . ?
C1 C2 Fe1 C4 -81.31(13) . . . . ?
C1 C2 Fe1 C5 -37.49(12) . . . . ?
C1 C2 Fe1 C6 63.0(2) . . . . ?
C1 C2 Fe1 C7 92.64(13) . . . . ?
C1 C2 Fe1 C8 134.46(13) . . . . ?
C1 C2 Fe1 C9 173.20(13) . . . . ?
C1 C2 Fe1 C10 -167.8(4) . . . . ?
C1 C5 C11 C12 -78.2(3) . . . . ?
C1 C5 C11 C20 105.2(2) . . . . ?
C1 C5 Fe1 C2 37.74(12) . . . . ?
C1 C5 Fe1 C3 81.89(13) . . . . ?
C1 C5 Fe1 C4 119.75(17) . . . . ?
C1 C5 Fe1 C6 -109.41(14) . . . . ?
C1 C5 Fe1 C7 -66.66(16) . . . . ?
C1 C5 Fe1 C8 -10.9(5) . . . . ?
C1 C5 Fe1 C9 163.9(2) . . . . ?
C1 C5 Fe1 C10 -154.50(14) . . . . ?
C2 C1 C5 C4 -1.4(2) . . . . ?
C2 C1 C5 C11 173.80(19) . . . . ?
C2 C1 C5 Fe1 -59.14(14) . . . . ?
C2 C1 Fe1 C3 37.74(13) . . . . ?
C2 C1 Fe1 C4 81.84(13) . . . . ?
C2 C1 Fe1 C5 119.28(18) . . . . ?
C2 C1 Fe1 C6 -148.61(13) . . . . ?
C2 C1 Fe1 C7 -105.16(13) . . . . ?
C2 C1 Fe1 C8 -63.24(16) . . . . ?
C2 C1 Fe1 C9 -23.9(4) . . . . ?
C2 C1 Fe1 C10 173.65(19) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C2 C3 C4 Fe1 60.02(14) . . . . ?
C2 C3 Fe1 C1 -37.53(12) . . . . ?
C2 C3 Fe1 C4 -118.64(17) . . . . ?
C2 C3 Fe1 C5 -81.04(13) . . . . ?
C2 C3 Fe1 C6 173.3(4) . . . . ?
C2 C3 Fe1 C7 57.9(2) . . . . ?
C2 C3 Fe1 C8 87.78(14) . . . . ?
C2 C3 Fe1 C9 130.18(14) . . . . ?
C2 C3 Fe1 C10 166.64(14) . . . . ?
C3 C2 Fe1 C1 119.44(17) . . . . ?
C3 C2 Fe1 C4 38.13(12) . . . . ?
C3 C2 Fe1 C5 81.95(13) . . . . ?
C3 C2 Fe1 C6 -177.55(16) . . . . ?
C3 C2 Fe1 C7 -147.92(12) . . . . ?
C3 C2 Fe1 C8 -106.10(14) . . . . ?
C3 C2 Fe1 C9 -67.36(16) . . . . ?
C3 C2 Fe1 C10 -48.4(4) . . . . ?
C3 C4 C5 C1 1.1(2) . . . . ?
C3 C4 C5 C11 -174.22(18) . . . . ?
C3 C4 C5 Fe1 59.16(14) . . . . ?
C3 C4 Fe1 C1 -82.00(13) . . . . ?
C3 C4 Fe1 C2 -38.13(12) . . . . ?
C3 C4 Fe1 C5 -119.25(17) . . . . ?
C3 C4 Fe1 C6 166.08(14) . . . . ?
C3 C4 Fe1 C7 -162.8(7) . . . . ?
C3 C4 Fe1 C8 46.8(2) . . . . ?
C3 C4 Fe1 C9 83.62(16) . . . . ?
C3 C4 Fe1 C10 127.09(15) . . . . ?
C4 C3 Fe1 C1 81.11(13) . . . . ?
C4 C3 Fe1 C2 118.64(17) . . . . ?
C4 C3 Fe1 C5 37.59(12) . . . . ?
C4 C3 Fe1 C6 -68.0(5) . . . . ?
C4 C3 Fe1 C7 176.53(14) . . . . ?
C4 C3 Fe1 C8 -153.58(13) . . . . ?
C4 C3 Fe1 C9 -111.19(14) . . . . ?
C4 C3 Fe1 C10 -74.72(17) . . . . ?
C4 C5 C11 C12 96.2(2) . . . . ?
C4 C5 C11 C20 -80.3(3) . . . . ?
C4 C5 Fe1 C1 -119.75(17) . . . . ?
C4 C5 Fe1 C2 -82.01(13) . . . . ?
C4 C5 Fe1 C3 -37.86(12) . . . . ?
C4 C5 Fe1 C6 130.84(13) . . . . ?
C4 C5 Fe1 C7 173.59(13) . . . . ?
C4 C5 Fe1 C8 -130.6(5) . . . . ?
C4 C5 Fe1 C9 44.1(3) . . . . ?
C4 C5 Fe1 C10 85.75(15) . . . . ?
C5 C1 C2 C3 1.2(2) . . . . ?
C5 C1 C2 Fe1 60.13(14) . . . . ?
C5 C1 Fe1 C2 -119.28(18) . . . . ?
C5 C1 Fe1 C3 -81.54(13) . . . . ?
C5 C1 Fe1 C4 -37.44(12) . . . . ?
C5 C1 Fe1 C6 92.11(14) . . . . ?
C5 C1 Fe1 C7 135.55(12) . . . . ?
C5 C1 Fe1 C8 177.48(13) . . . . ?
C5 C1 Fe1 C9 -143.2(4) . . . . ?
C5 C1 Fe1 C10 54.4(2) . . . . ?
C5 C4 Fe1 C1 37.25(12) . . . . ?
C5 C4 Fe1 C2 81.12(13) . . . . ?
C5 C4 Fe1 C3 119.25(17) . . . . ?
C5 C4 Fe1 C6 -74.67(16) . . . . ?
C5 C4 Fe1 C7 -43.5(8) . . . . ?
C5 C4 Fe1 C8 166.03(17) . . . . ?
C5 C4 Fe1 C9 -157.13(15) . . . . ?
C5 C4 Fe1 C10 -113.66(14) . . . . ?
C5 C11 C12 C13 0.8(3) . . . . ?
C5 C11 C12 C18 -176.85(18) . . . . ?
C5 C11 C20 C19 177.45(18) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 Fe1 -59.34(15) . . . . ?
C6 C7 Fe1 C1 -113.30(14) . . . . ?
C6 C7 Fe1 C2 -157.29(14) . . . . ?
C6 C7 Fe1 C3 164.93(15) . . . . ?
C6 C7 Fe1 C4 -35.1(8) . . . . ?
C6 C7 Fe1 C5 -73.89(18) . . . . ?
C6 C7 Fe1 C8 119.4(2) . . . . ?
C6 C7 Fe1 C9 81.17(17) . . . . ?
C6 C7 Fe1 C10 37.52(15) . . . . ?
C6 C10 Fe1 C1 54.6(3) . . . . ?
C6 C10 Fe1 C2 -142.9(4) . . . . ?
C6 C10 Fe1 C3 178.08(13) . . . . ?
C6 C10 Fe1 C4 135.86(14) . . . . ?
C6 C10 Fe1 C5 92.19(15) . . . . ?
C6 C10 Fe1 C7 -37.39(13) . . . . ?
C6 C10 Fe1 C8 -81.19(15) . . . . ?
C6 C10 Fe1 C9 -119.1(2) . . . . ?
C7 C6 C10 C9 0.1(3) . . . . ?
C7 C6 C10 Fe1 59.31(15) . . . . ?
C7 C6 Fe1 C1 86.19(15) . . . . ?
C7 C6 Fe1 C2 43.9(2) . . . . ?
C7 C6 Fe1 C3 -127.5(4) . . . . ?
C7 C6 Fe1 C4 174.68(13) . . . . ?
C7 C6 Fe1 C5 131.30(13) . . . . ?
C7 C6 Fe1 C8 -37.60(14) . . . . ?
C7 C6 Fe1 C9 -81.81(16) . . . . ?
C7 C6 Fe1 C10 -119.4(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 C9 Fe1 -60.45(16) . . . . ?
C7 C8 Fe1 C1 -74.62(18) . . . . ?
C7 C8 Fe1 C2 -111.61(15) . . . . ?
C7 C8 Fe1 C3 -154.18(14) . . . . ?
C7 C8 Fe1 C4 174.95(15) . . . . ?
C7 C8 Fe1 C5 -65.5(5) . . . . ?
C7 C8 Fe1 C6 37.36(14) . . . . ?
C7 C8 Fe1 C9 118.5(2) . . . . ?
C7 C8 Fe1 C10 81.02(16) . . . . ?
C8 C7 Fe1 C1 127.30(16) . . . . ?
C8 C7 Fe1 C2 83.30(17) . . . . ?
C8 C7 Fe1 C3 45.5(2) . . . . ?
C8 C7 Fe1 C4 -154.5(7) . . . . ?
C8 C7 Fe1 C5 166.71(15) . . . . ?
C8 C7 Fe1 C6 -119.4(2) . . . . ?
C8 C7 Fe1 C9 -38.24(17) . . . . ?
C8 C7 Fe1 C10 -81.89(17) . . . . ?
C8 C9 C10 C6 0.2(3) . . . . ?
C8 C9 C10 Fe1 -59.63(17) . . . . ?
C8 C9 Fe1 C1 -48.6(4) . . . . ?
C8 C9 Fe1 C2 -67.81(18) . . . . ?
C8 C9 Fe1 C3 -106.42(16) . . . . ?
C8 C9 Fe1 C4 -148.63(14) . . . . ?
C8 C9 Fe1 C5 -178.56(17) . . . . ?
C8 C9 Fe1 C6 81.48(16) . . . . ?
C8 C9 Fe1 C7 37.94(15) . . . . ?
C8 C9 Fe1 C10 119.1(2) . . . . ?
C9 C8 Fe1 C1 166.85(16) . . . . ?
C9 C8 Fe1 C2 129.87(17) . . . . ?
C9 C8 Fe1 C3 87.30(18) . . . . ?
C9 C8 Fe1 C4 56.4(2) . . . . ?
C9 C8 Fe1 C5 175.9(5) . . . . ?
C9 C8 Fe1 C6 -81.17(18) . . . . ?
C9 C8 Fe1 C7 -118.5(2) . . . . ?
C9 C8 Fe1 C10 -37.51(17) . . . . ?
C9 C10 Fe1 C1 173.74(17) . . . . ?
C9 C10 Fe1 C2 -23.7(5) . . . . ?
C9 C10 Fe1 C3 -62.78(18) . . . . ?
C9 C10 Fe1 C4 -105.00(15) . . . . ?
C9 C10 Fe1 C5 -148.67(14) . . . . ?
C9 C10 Fe1 C6 119.1(2) . . . . ?
C9 C10 Fe1 C7 81.75(16) . . . . ?
C9 C10 Fe1 C8 37.95(15) . . . . ?
C10 C6 C7 C8 -0.3(2) . . . . ?
C10 C6 C7 Fe1 -59.06(15) . . . . ?
C10 C6 Fe1 C1 -154.40(15) . . . . ?
C10 C6 Fe1 C2 163.29(18) . . . . ?
C10 C6 Fe1 C3 -8.0(5) . . . . ?
C10 C6 Fe1 C4 -65.92(19) . . . . ?
C10 C6 Fe1 C5 -109.29(16) . . . . ?
C10 C6 Fe1 C7 119.4(2) . . . . ?
C10 C6 Fe1 C8 81.81(17) . . . . ?
C10 C6 Fe1 C9 37.60(16) . . . . ?
C10 C9 Fe1 C1 -167.7(3) . . . . ?
C10 C9 Fe1 C2 173.08(14) . . . . ?
C10 C9 Fe1 C3 134.47(15) . . . . ?
C10 C9 Fe1 C4 92.25(16) . . . . ?
C10 C9 Fe1 C5 62.3(2) . . . . ?
C10 C9 Fe1 C6 -37.64(15) . . . . ?
C10 C9 Fe1 C7 -81.18(15) . . . . ?
C10 C9 Fe1 C8 -119.1(2) . . . . ?
C11 C5 Fe1 C1 121.5(2) . . . . ?
C11 C5 Fe1 C2 159.3(2) . . . . ?
C11 C5 Fe1 C3 -156.6(2) . . . . ?
C11 C5 Fe1 C4 -118.7(2) . . . . ?
C11 C5 Fe1 C6 12.1(2) . . . . ?
C11 C5 Fe1 C7 54.9(2) . . . . ?
C11 C5 Fe1 C8 110.7(5) . . . . ?
C11 C5 Fe1 C9 -74.6(3) . . . . ?
C11 C5 Fe1 C10 -33.0(2) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 C15 -178.4(2) . . . . ?
C11 C12 C18 C17 178.69(18) . . . . ?
C11 C12 C18 N1 -0.3(3) . . . . ?
C12 C11 C20 C19 0.7(3) . . . . ?
C12 C13 C15 C16 0.5(3) . . . . ?
C12 C18 N1 C19 0.5(3) . . . . ?
C13 C12 C18 C17 0.8(3) . . . . ?
C13 C12 C18 N1 -178.17(19) . . . . ?
C13 C15 C16 C17 -0.2(4) . . . . ?
C14 C13 C15 C16 -179.4(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C12 -0.5(3) . . . . ?
C16 C17 C18 N1 178.6(2) . . . . ?
C17 C18 N1 C19 -178.56(18) . . . . ?
C18 C12 C13 C14 179.1(2) . . . . ?
C18 C12 C13 C15 -0.8(3) . . . . ?
C19 C21 C22 C23 -174.44(19) . . . . ?
C19 C21 C26 C25 174.19(18) . . . . ?
C20 C11 C12 C13 177.36(19) . . . . ?
C20 C11 C12 C18 -0.3(3) . . . . ?
C20 C19 C21 C22 152.1(2) . . . . ?
C20 C19 C21 C26 -23.4(3) . . . . ?
C20 C19 N1 C18 -0.1(3) . . . . ?
C21 C19 C20 C11 -176.83(18) . . . . ?
C21 C19 N1 C18 176.34(17) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C21 C26 C25 -1.4(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
Fe1 C1 C2 C3 -58.92(14) . . . . ?
Fe1 C1 C5 C4 57.70(13) . . . . ?
Fe1 C1 C5 C11 -127.1(2) . . . . ?
Fe1 C2 C3 C4 -60.09(14) . . . . ?
Fe1 C3 C4 C5 -60.41(14) . . . . ?
Fe1 C4 C5 C1 -58.03(14) . . . . ?
Fe1 C4 C5 C11 126.6(2) . . . . ?
Fe1 C5 C11 C12 -172.22(15) . . . . ?
Fe1 C5 C11 C20 11.2(3) . . . . ?
Fe1 C6 C7 C8 58.71(15) . . . . ?
Fe1 C6 C10 C9 -59.20(17) . . . . ?
Fe1 C7 C8 C9 59.78(16) . . . . ?
Fe1 C8 C9 C10 60.07(17) . . . . ?
Fe1 C9 C10 C6 59.80(16) . . . . ?
N1 C19 C20 C11 -0.6(3) . . . . ?
N1 C19 C21 C22 -24.3(3) . . . . ?
N1 C19 C21 C26 160.14(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.720
