# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_extr14
_database_code_depnum_ccdc_archive 'CCDC 2124549'
loop_
_audit_author_name
_audit_author_address
'N. Sengottuvelan'
;Alagappa University
India
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Fe2 N2'
_chemical_formula_sum            'C29 H26 Fe2 N2'
_chemical_formula_weight         514.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6083(4)
_cell_length_b                   14.0301(6)
_cell_length_c                   17.6821(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2383.64(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    303.9(8)
_cell_measurement_theta_max      20.9280
_cell_measurement_theta_min      2.2980
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11838
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  27.00   0.50   14.00    --   16.22  45.00  60.00   54
  2  ω     44.00  83.00   0.50   14.00    --   16.22  45.00  60.00   78
  3  ω     10.00  64.00   0.50   14.00    --   16.22-125.00  30.00  108
  4  ω      3.00  29.00   0.50   14.00    --   16.22-104.00 -87.00   52
  5  ω     33.00  58.00   0.50   14.00    --   16.22-104.00 -87.00   50
  6  ω     29.00  54.00   0.50   14.00    --   16.22-127.00-166.00   50
  7  ω     10.00  49.00   0.50   14.00    --  -14.97  21.00-146.00   78
  8  ω    -49.00 -24.00   0.50   14.00    --  -14.97 125.00 120.00   50
  9  ω    -41.00  48.00   0.50   14.00    --  -14.97  30.00-120.00  178
 10  ω    -29.00   0.00   0.50   14.00    --  -14.97  21.00-146.00   58
 11  ω    -41.00 -14.00   0.50   14.00    --  -14.97 125.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456850000
_diffrn_orient_matrix_UB_12      -0.0084114000
_diffrn_orient_matrix_UB_13      -0.0308905000
_diffrn_orient_matrix_UB_21      0.0577901000
_diffrn_orient_matrix_UB_22      0.0112858000
_diffrn_orient_matrix_UB_23      0.0232525000
_diffrn_orient_matrix_UB_31      0.0054836000
_diffrn_orient_matrix_UB_32      -0.0485151000
_diffrn_orient_matrix_UB_33      0.0107084000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                2262
_reflns_number_total             4059
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 577 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C7(H7), C13(H13), C6(H6), C24(H24), C17(H17), C16(H16), C18(H18),
 C3(H3), C14(H14), C23(H23), C22(H22), C15(H15), C12(H12), C10(H10), C25(H25),
 C11(H11), C29(H29), C26(H26), C28(H28), C27(H27)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.54643(14) 0.69384(9) 0.74411(8) 0.0682(4) Uani 1 1 d . . . . .
Fe2 Fe 0.42461(16) 0.47669(8) 0.46638(8) 0.0740(5) Uani 1 1 d . . . . .
N1 N 0.5023(6) 0.7678(4) 0.5321(4) 0.0556(19) Uani 1 1 d . . . . .
N2 N 0.4029(8) 0.8952(5) 0.5881(5) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.5022(8) 0.8397(6) 0.4784(6) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.4408(9) 0.8053(6) 0.5965(5) 0.056(2) Uani 1 1 d . . . . .
C4 C 0.4423(12) 0.9181(6) 0.5155(6) 0.068(3) Uani 1 1 d . . . . .
C9 C 0.4134(10) 0.7529(7) 0.6657(6) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.4705(11) 1.0063(6) 0.4000(7) 0.074(3) Uani 1 1 d . . . . .
C21 C 0.5348(12) 0.5685(6) 0.3990(6) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.628052 0.564103 0.385268 0.092 Uiso 1 1 calc R . . . .
C7 C 0.5322(10) 0.9280(7) 0.3668(6) 0.078(3) Uani 1 1 d . . . . .
H7 H 0.562783 0.932727 0.317003 0.094 Uiso 1 1 calc R . . . .
C13 C 0.3838(10) 0.6532(8) 0.6768(6) 0.083(3) Uani 1 1 d . . . . .
H13 H 0.385849 0.606454 0.639499 0.100 Uiso 1 1 calc R . . . .
C6 C 0.5501(11) 0.8437(6) 0.4044(5) 0.069(3) Uani 1 1 d . . . . .
H6 H 0.592255 0.791508 0.381421 0.083 Uiso 1 1 calc R . . . .
C20 C 0.4814(9) 0.6175(6) 0.4630(6) 0.059(2) Uani 1 1 d . . . . .
C19 C 0.5654(10) 0.6744(5) 0.5193(5) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.570395 0.639949 0.566764 0.074 Uiso 1 1 calc R . . . .
H19B H 0.659399 0.682597 0.500427 0.074 Uiso 1 1 calc R . . . .
C24 C 0.3348(10) 0.6078(6) 0.4623(6) 0.069(3) Uani 1 1 d . . . . .
H24 H 0.273851 0.632524 0.498087 0.083 Uiso 1 1 calc R . . . .
C17 C 0.7180(12) 0.6110(9) 0.7200(8) 0.093(4) Uani 1 1 d . . . . .
H17 H 0.723445 0.561693 0.684966 0.111 Uiso 1 1 calc R . . . .
C16 C 0.7460(10) 0.7093(10) 0.7066(7) 0.090(3) Uani 1 1 d . . . . .
H16 H 0.773191 0.735890 0.660729 0.108 Uiso 1 1 calc R . . . .
C18 C 0.6799(12) 0.6029(8) 0.7976(8) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.655575 0.546698 0.822189 0.113 Uiso 1 1 calc R . . . .
C3 C 0.4271(11) 1.0042(6) 0.4737(6) 0.076(3) Uani 1 1 d . . . . .
H3 H 0.388423 1.058071 0.496056 0.091 Uiso 1 1 calc R . . . .
C14 C 0.6850(12) 0.6932(10) 0.8308(7) 0.102(4) Uani 1 1 d . . . . .
H14 H 0.665320 0.707752 0.881018 0.122 Uiso 1 1 calc R . . . .
C23 C 0.2964(12) 0.5538(7) 0.3975(7) 0.089(3) Uani 1 1 d . . . . .
H23 H 0.206526 0.538229 0.382404 0.107 Uiso 1 1 calc R . . . .
C22 C 0.4224(15) 0.5280(7) 0.3602(5) 0.095(4) Uani 1 1 d . . . . .
H22 H 0.428832 0.490399 0.317011 0.114 Uiso 1 1 calc R . . . .
C15 C 0.7257(12) 0.7584(9) 0.7740(8) 0.091(4) Uani 1 1 d . . . . .
H15 H 0.737081 0.823681 0.780639 0.109 Uiso 1 1 calc R . . . .
C12 C 0.3514(10) 0.6386(10) 0.7533(8) 0.105(4) Uani 1 1 d . . . . .
H12 H 0.327455 0.580800 0.775497 0.125 Uiso 1 1 calc R . . . .
C10 C 0.3991(11) 0.7990(8) 0.7377(6) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.412203 0.863602 0.747091 0.109 Uiso 1 1 calc R . . . .
C1 C 0.4557(13) 1.0973(6) 0.3519(6) 0.121(4) Uani 1 1 d . . . . .
H1A H 0.521013 1.144264 0.369133 0.182 Uiso 1 1 calc GR . . . .
H1B H 0.362821 1.121779 0.356765 0.182 Uiso 1 1 calc GR . . . .
H1C H 0.473947 1.082477 0.299831 0.182 Uiso 1 1 calc GR . . . .
C25 C 0.503(3) 0.4161(10) 0.5630(12) 0.130(7) Uani 1 1 d . . . . .
H25 H 0.557884 0.445632 0.599526 0.156 Uiso 1 1 calc R . . . .
C11 C 0.3620(13) 0.7298(11) 0.7916(8) 0.117(5) Uani 1 1 d . . . . .
H11 H 0.346944 0.740555 0.842857 0.140 Uiso 1 1 calc R . . . .
C29 C 0.548(2) 0.3671(15) 0.4989(16) 0.142(7) Uani 1 1 d . . . . .
H29 H 0.639804 0.357906 0.484700 0.170 Uiso 1 1 calc R . . . .
C26 C 0.359(3) 0.4110(11) 0.5599(11) 0.123(6) Uani 1 1 d . . . . .
H26 H 0.299225 0.438132 0.595234 0.147 Uiso 1 1 calc R . . . .
C28 C 0.431(4) 0.3337(8) 0.4590(10) 0.154(7) Uani 1 1 d . . . . .
H28 H 0.432072 0.299475 0.413965 0.185 Uiso 1 1 calc R . . . .
C27 C 0.317(2) 0.3607(13) 0.4981(16) 0.141(7) Uani 1 1 d . . . . .
H27 H 0.225108 0.347160 0.485085 0.169 Uiso 1 1 calc R . . . .


_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 C9 2.060(10) . ?
Fe1 C13 2.046(10) . ?
Fe1 C17 2.062(11) . ?
Fe1 C16 2.041(10) . ?
Fe1 C18 2.042(11) . ?
Fe1 C14 2.031(10) . ?
Fe1 C15 2.017(11) . ?
Fe1 C12 2.034(10) . ?
Fe1 C10 2.048(10) . ?
Fe1 C11 2.025(12) . ?
Fe2 C21 2.050(10) . ?
Fe2 C20 2.050(8) . ?
Fe2 C24 2.033(8) . ?
Fe2 C23 2.042(11) . ?
Fe2 C22 2.011(10) . ?
Fe2 C25 2.052(15) . ?
Fe2 C29 2.022(14) . ?
Fe2 C26 1.996(13) . ?
Fe2 C28 2.011(12) . ?
Fe2 C27 2.010(14) . ?
N1 C5 1.386(10) . ?
N1 C8 1.387(9) . ?
N1 C19 1.461(8) . ?
N2 C8 1.323(9) . ?
N2 C4 1.376(11) . ?
C5 C4 1.404(11) . ?
C5 C6 1.388(11) . ?
C8 C9 1.451(11) . ?
C4 C3 1.424(11) . ?
C9 C13 1.440(12) . ?
C9 C10 1.435(12) . ?
C2 C7 1.379(11) . ?
C2 C3 1.368(12) . ?
C2 C1 1.541(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.420(11) . ?
C21 C22 1.401(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.367(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.404(13) . ?
C6 H6 0.9300 . ?
C20 C19 1.510(11) . ?
C20 C24 1.415(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.422(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.425(13) . ?
C17 C18 1.425(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.391(13) . ?
C18 H18 0.9300 . ?
C18 C14 1.397(12) . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.414(14) . ?
C23 H23 0.9300 . ?
C23 C22 1.425(13) . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.451(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C29 1.39(2) . ?
C25 C26 1.390(17) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.40(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.35(2) . ?
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
C9 Fe1 C17 125.7(5) . . ?
C13 Fe1 C9 41.1(3) . . ?
C13 Fe1 C17 109.5(4) . . ?
C13 Fe1 C10 68.9(5) . . ?
C16 Fe1 C9 108.8(4) . . ?
C16 Fe1 C13 123.9(5) . . ?
C16 Fe1 C17 40.6(4) . . ?
C16 Fe1 C18 68.1(4) . . ?
C16 Fe1 C10 123.7(5) . . ?
C18 Fe1 C9 162.4(5) . . ?
C18 Fe1 C13 125.1(5) . . ?
C18 Fe1 C17 40.6(4) . . ?
C18 Fe1 C10 155.5(5) . . ?
C14 Fe1 C9 156.5(5) . . ?
C14 Fe1 C13 159.9(5) . . ?
C14 Fe1 C17 68.2(5) . . ?
C14 Fe1 C16 68.3(5) . . ?
C14 Fe1 C18 40.1(4) . . ?
C14 Fe1 C12 122.8(5) . . ?
C14 Fe1 C10 119.9(5) . . ?
C15 Fe1 C9 121.7(5) . . ?
C15 Fe1 C13 158.5(5) . . ?
C15 Fe1 C17 67.9(5) . . ?
C15 Fe1 C16 40.1(4) . . ?
C15 Fe1 C18 67.8(5) . . ?
C15 Fe1 C14 40.9(4) . . ?
C15 Fe1 C12 159.5(6) . . ?
C15 Fe1 C10 106.3(5) . . ?
C15 Fe1 C11 121.8(6) . . ?
C12 Fe1 C9 68.6(4) . . ?
C12 Fe1 C13 40.3(4) . . ?
C12 Fe1 C17 122.6(6) . . ?
C12 Fe1 C16 158.7(6) . . ?
C12 Fe1 C18 107.7(5) . . ?
C12 Fe1 C10 69.0(5) . . ?
C10 Fe1 C9 40.9(3) . . ?
C10 Fe1 C17 161.4(5) . . ?
C11 Fe1 C9 68.7(5) . . ?
C11 Fe1 C13 69.1(5) . . ?
C11 Fe1 C17 157.8(6) . . ?
C11 Fe1 C16 158.6(6) . . ?
C11 Fe1 C18 120.9(6) . . ?
C11 Fe1 C14 105.2(6) . . ?
C11 Fe1 C12 41.9(4) . . ?
C11 Fe1 C10 40.4(4) . . ?
C21 Fe2 C20 40.5(3) . . ?
C21 Fe2 C25 123.6(7) . . ?
C20 Fe2 C25 109.0(5) . . ?
C24 Fe2 C21 68.3(4) . . ?
C24 Fe2 C20 40.6(3) . . ?
C24 Fe2 C23 40.8(4) . . ?
C24 Fe2 C25 124.1(7) . . ?
C23 Fe2 C21 68.4(4) . . ?
C23 Fe2 C20 68.5(4) . . ?
C23 Fe2 C25 159.7(9) . . ?
C22 Fe2 C21 40.3(4) . . ?
C22 Fe2 C20 68.3(4) . . ?
C22 Fe2 C24 68.8(4) . . ?
C22 Fe2 C23 41.1(4) . . ?
C22 Fe2 C25 158.3(10) . . ?
C22 Fe2 C29 122.9(8) . . ?
C29 Fe2 C21 109.9(6) . . ?
C29 Fe2 C20 125.8(8) . . ?
C29 Fe2 C24 161.1(10) . . ?
C29 Fe2 C23 157.6(10) . . ?
C29 Fe2 C25 40.0(6) . . ?
C26 Fe2 C21 159.3(9) . . ?
C26 Fe2 C20 123.6(7) . . ?
C26 Fe2 C24 108.3(5) . . ?
C26 Fe2 C23 123.2(8) . . ?
C26 Fe2 C22 159.3(10) . . ?
C26 Fe2 C25 40.1(5) . . ?
C26 Fe2 C29 66.3(7) . . ?
C26 Fe2 C28 66.6(7) . . ?
C26 Fe2 C27 39.8(6) . . ?
C28 Fe2 C21 125.0(9) . . ?
C28 Fe2 C20 162.0(11) . . ?
C28 Fe2 C24 155.9(10) . . ?
C28 Fe2 C23 120.5(8) . . ?
C28 Fe2 C22 107.3(6) . . ?
C28 Fe2 C25 68.3(6) . . ?
C28 Fe2 C29 40.8(6) . . ?
C27 Fe2 C21 159.7(9) . . ?
C27 Fe2 C20 157.8(9) . . ?
C27 Fe2 C24 121.6(7) . . ?
C27 Fe2 C23 106.5(6) . . ?
C27 Fe2 C22 123.0(8) . . ?
C27 Fe2 C25 67.8(7) . . ?
C27 Fe2 C29 66.8(6) . . ?
C27 Fe2 C28 39.3(6) . . ?
C5 N1 C8 106.7(7) . . ?
C5 N1 C19 123.1(7) . . ?
C8 N1 C19 130.1(8) . . ?
C8 N2 C4 104.6(8) . . ?
N1 C5 C4 104.5(8) . . ?
N1 C5 C6 132.5(9) . . ?
C6 C5 C4 123.0(9) . . ?
N1 C8 C9 125.3(8) . . ?
N2 C8 N1 112.7(8) . . ?
N2 C8 C9 121.9(9) . . ?
N2 C4 C5 111.5(9) . . ?
N2 C4 C3 130.8(10) . . ?
C5 C4 C3 117.7(10) . . ?
C8 C9 Fe1 131.2(7) . . ?
C13 C9 Fe1 68.9(6) . . ?
C13 C9 C8 130.0(10) . . ?
C10 C9 Fe1 69.1(6) . . ?
C10 C9 C8 122.5(9) . . ?
C10 C9 C13 107.4(9) . . ?
C7 C2 C1 117.7(10) . . ?
C3 C2 C7 121.3(9) . . ?
C3 C2 C1 121.0(10) . . ?
Fe2 C21 H21 127.4 . . ?
C20 C21 Fe2 69.8(5) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 Fe2 68.4(6) . . ?
C22 C21 H21 126.0 . . ?
C22 C21 C20 107.9(10) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 C2 122.4(10) . . ?
C6 C7 H7 118.8 . . ?
Fe1 C13 H13 126.4 . . ?
C9 C13 Fe1 70.0(6) . . ?
C9 C13 H13 125.8 . . ?
C12 C13 Fe1 69.4(6) . . ?
C12 C13 C9 108.5(11) . . ?
C12 C13 H13 125.8 . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(9) . . ?
C7 C6 H6 121.6 . . ?
C21 C20 Fe2 69.7(5) . . ?
C21 C20 C19 126.0(8) . . ?
C19 C20 Fe2 129.2(6) . . ?
C24 C20 Fe2 69.1(5) . . ?
C24 C20 C21 107.8(9) . . ?
C24 C20 C19 126.1(9) . . ?
N1 C19 C20 110.8(7) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
Fe2 C24 H24 125.5 . . ?
C20 C24 Fe2 70.4(5) . . ?
C20 C24 H24 125.8 . . ?
C20 C24 C23 108.5(10) . . ?
C23 C24 Fe2 69.9(6) . . ?
C23 C24 H24 125.8 . . ?
Fe1 C17 H17 127.0 . . ?
C16 C17 Fe1 68.9(6) . . ?
C16 C17 H17 126.7 . . ?
C18 C17 Fe1 68.9(7) . . ?
C18 C17 H17 126.7 . . ?
C18 C17 C16 106.6(10) . . ?
Fe1 C16 H16 126.1 . . ?
C17 C16 Fe1 70.5(7) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 Fe1 69.0(7) . . ?
C15 C16 C17 108.1(11) . . ?
C15 C16 H16 126.0 . . ?
Fe1 C18 H18 126.1 . . ?
C17 C18 Fe1 70.4(7) . . ?
C17 C18 H18 125.6 . . ?
C14 C18 Fe1 69.5(6) . . ?
C14 C18 C17 108.9(11) . . ?
C14 C18 H18 125.6 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.7(9) . . ?
C2 C3 H3 120.7 . . ?
Fe1 C14 H14 125.9 . . ?
C18 C14 Fe1 70.3(6) . . ?
C18 C14 H14 126.3 . . ?
C18 C14 C15 107.3(12) . . ?
C15 C14 Fe1 69.0(6) . . ?
C15 C14 H14 126.3 . . ?
Fe2 C23 H23 127.4 . . ?
C24 C23 Fe2 69.2(6) . . ?
C24 C23 H23 126.6 . . ?
C24 C23 C22 106.7(9) . . ?
C22 C23 Fe2 68.3(6) . . ?
C22 C23 H23 126.6 . . ?
Fe2 C22 H22 124.2 . . ?
C21 C22 Fe2 71.3(6) . . ?
C21 C22 C23 109.0(8) . . ?
C21 C22 H22 125.5 . . ?
C23 C22 Fe2 70.6(6) . . ?
C23 C22 H22 125.5 . . ?
Fe1 C15 H15 125.2 . . ?
C16 C15 Fe1 70.9(6) . . ?
C16 C15 C14 109.1(11) . . ?
C16 C15 H15 125.4 . . ?
C14 C15 Fe1 70.1(6) . . ?
C14 C15 H15 125.4 . . ?
Fe1 C12 H12 126.5 . . ?
C13 C12 Fe1 70.3(6) . . ?
C13 C12 H12 126.1 . . ?
C13 C12 C11 107.8(12) . . ?
C11 C12 Fe1 68.7(7) . . ?
C11 C12 H12 126.1 . . ?
Fe1 C10 H10 126.8 . . ?
C9 C10 Fe1 70.0(6) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 68.9(7) . . ?
C11 C10 C9 108.3(11) . . ?
C11 C10 H10 125.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Fe2 C25 H25 127.0 . . ?
C29 C25 Fe2 68.9(10) . . ?
C29 C25 H25 127.8 . . ?
C26 C25 Fe2 67.8(9) . . ?
C26 C25 H25 127.8 . . ?
C26 C25 C29 104.3(18) . . ?
Fe1 C11 H11 125.5 . . ?
C12 C11 Fe1 69.4(6) . . ?
C12 C11 H11 126.0 . . ?
C10 C11 Fe1 70.7(7) . . ?
C10 C11 C12 108.0(12) . . ?
C10 C11 H11 126.0 . . ?
Fe2 C29 H29 125.9 . . ?
C25 C29 Fe2 71.2(8) . . ?
C25 C29 H29 125.4 . . ?
C25 C29 C28 109.2(18) . . ?
C28 C29 Fe2 69.2(9) . . ?
C28 C29 H29 125.4 . . ?
Fe2 C26 H26 124.2 . . ?
C25 C26 Fe2 72.1(10) . . ?
C25 C26 H26 124.6 . . ?
C27 C26 Fe2 70.7(9) . . ?
C27 C26 C25 110.8(18) . . ?
C27 C26 H26 124.6 . . ?
Fe2 C28 H28 124.9 . . ?
C29 C28 Fe2 70.1(8) . . ?
C29 C28 H28 126.3 . . ?
C27 C28 Fe2 70.3(8) . . ?
C27 C28 C29 107.3(17) . . ?
C27 C28 H28 126.3 . . ?
Fe2 C27 H27 125.7 . . ?
C26 C27 Fe2 69.6(8) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 Fe2 70.4(9) . . ?
C28 C27 C26 108.3(18) . . ?
C28 C27 H27 125.8 . . ?

_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.352
