# 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 2021

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1562020'
loop_
_audit_author_name
_audit_author_address
'Thamodharan VISWANATHAN'
;VIT University
India
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.04.12 svn.r67f51adf for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H26 B Fe N O2'
_chemical_formula_sum            'C25 H26 B Fe N O2'
_chemical_formula_weight         439.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.6968(3)
_cell_length_b                   28.3884(15)
_cell_length_c                   11.8736(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.970(2)
_cell_angle_gamma                90
_cell_volume                     2251.89(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.191
_cell_measurement_theta_min      5.510
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3666
_reflns_number_total             4877
_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       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0062(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.075
_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)+(0.0398P)²+1.5067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_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. Restrained distances
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-Fe1 \\sim C2A-Fe1
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C5-Fe1 \\sim C5A-Fe1
 with sigma of 0.02
 C3-Fe1 \\sim C3A-Fe1
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C4-Fe1 \\sim C4A-Fe1
 with sigma of 0.04
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 C1-Fe1 \\sim C1A-Fe1
 with sigma of 0.04
 C19-C23 \\sim C19A-C23A
 with sigma of 0.02
 C19-C24 \\sim C19A-C24A
 with sigma of 0.02
 C19-O1 \\sim C19A-O1A
 with sigma of 0.02
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.02
 C23-O1 \\sim C23A-O1A
 with sigma of 0.04
 C20-O2 \\sim C20A-O2A
 with sigma of 0.02
 C20-B1 \\sim C20A-B1
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C23 \\sim C20A-C23A
 with sigma of 0.04
 C20-O1 \\sim C20A-O1A
 with sigma of 0.04
 O1-B1 \\sim O1A-B1
 with sigma of 0.02
 C21-O2 \\sim C21A-O2A
 with sigma of 0.04
 O2-B1 \\sim O2A-B1
 with sigma of 0.02
 C22-O2 \\sim C22A-O2A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C19-C22 \\sim C19A-C22A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 C19-O2 \\sim C19A-O2A
 with sigma of 0.04
 C24-O1 \\sim C24A-O1A
 with sigma of 0.04
 C19-B1 \\sim C19A-B1
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C1A, C2A, C5A, C3A, C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C1, C5, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C24, C19, C23, C20, C22, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1, C19A, C20A, C21A, C22A, C23A, C24A, O1A, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=FVAR(1)
 Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(O1A)=Sof(O2A)=1-FVAR(2)
 Sof(C19)=Sof(C20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(O1)=Sof(O2)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C5A(H5A)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F),
 C24A(H24D,H24E,H24F)
;
_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
C1 C 0.8104(17) 0.0794(4) 0.0334(8) 0.078(2) Uani 0.59(2) 1 d D . P A 1
H1 H 0.818729 0.066418 -0.038060 0.093 Uiso 0.59(2) 1 calc R U P A 1
C2 C 0.9731(12) 0.0812(4) 0.1185(11) 0.092(3) Uani 0.59(2) 1 d D . P A 1
H2 H 1.099738 0.068062 0.115362 0.111 Uiso 0.59(2) 1 calc R U P A 1
C3 C 0.899(2) 0.1076(4) 0.2089(9) 0.102(3) Uani 0.59(2) 1 d D . P A 1
H3 H 0.970523 0.115119 0.276420 0.123 Uiso 0.59(2) 1 calc R U P A 1
C4 C 0.701(2) 0.1203(4) 0.1794(10) 0.102(3) Uani 0.59(2) 1 d D . P A 1
H4 H 0.622541 0.139211 0.222434 0.122 Uiso 0.59(2) 1 calc R U P A 1
C5 C 0.6375(18) 0.0997(4) 0.0720(9) 0.085(3) Uani 0.59(2) 1 d D . P A 1
H5 H 0.509457 0.099868 0.036245 0.102 Uiso 0.59(2) 1 calc R U P A 1
C6 C 0.8342(5) -0.00832(10) 0.2749(2) 0.0585(7) Uani 1 1 d . . . . .
H6 H 0.965614 -0.013324 0.302905 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6842(4) 0.01672(8) 0.33072(18) 0.0430(5) Uani 1 1 d . . . . .
C8 C 0.5072(4) 0.01553(10) 0.2573(2) 0.0562(7) Uani 1 1 d . . . . .
H8 H 0.384951 0.029009 0.271722 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5482(6) -0.00946(11) 0.1594(2) 0.0693(9) Uani 1 1 d . . . . .
H9 H 0.457889 -0.015295 0.097906 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7481(6) -0.02405(11) 0.1701(2) 0.0731(10) Uani 1 1 d . . . . .
H10 H 0.813167 -0.041257 0.116945 0.088 Uiso 1 1 calc R U . . .
C11 C 0.7300(3) 0.04196(8) 0.43574(18) 0.0396(5) Uani 1 1 d . . . . .
H11 H 0.863132 0.040696 0.463538 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6085(3) 0.06687(8) 0.49869(17) 0.0353(5) Uani 1 1 d . . . . .
C13 C 0.6780(3) 0.09573(7) 0.59866(17) 0.0342(5) Uani 1 1 d . . . . .
C14 C 0.5440(3) 0.11168(8) 0.67504(18) 0.0399(5) Uani 1 1 d . . . . .
H14 H 0.410530 0.102482 0.666637 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6081(4) 0.14107(8) 0.76323(18) 0.0428(5) Uani 1 1 d . . . . .
H15 H 0.516056 0.151597 0.812748 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8060(4) 0.15519(8) 0.77952(19) 0.0421(5) Uani 1 1 d . . . . .
C17 C 0.9387(4) 0.13810(10) 0.7043(2) 0.0528(6) Uani 1 1 d . . . . .
H17 H 1.073269 0.146270 0.714531 0.063 Uiso 1 1 calc R U . . .
C18 C 0.8764(4) 0.10933(9) 0.6149(2) 0.0495(6) Uani 1 1 d . . . . .
H18 H 0.968441 0.099009 0.565208 0.059 Uiso 1 1 calc R U . . .
C19 C 1.1037(18) 0.2380(6) 0.9733(13) 0.058(3) Uani 0.40(3) 1 d D . P B 1
C20 C 0.887(2) 0.2477(5) 1.0072(13) 0.055(3) Uani 0.40(3) 1 d D . P B 1
C21 C 0.866(4) 0.2423(8) 1.1349(13) 0.081(4) Uani 0.40(3) 1 d D . P B 1
H21A H 0.903932 0.210955 1.158022 0.121 Uiso 0.40(3) 1 calc R U P B 1
H21B H 0.729945 0.248009 1.151063 0.121 Uiso 0.40(3) 1 calc R U P B 1
H21C H 0.952028 0.264623 1.175232 0.121 Uiso 0.40(3) 1 calc R U P B 1
C22 C 0.798(3) 0.2934(6) 0.9643(18) 0.078(4) Uani 0.40(3) 1 d D . P B 1
H22A H 0.873744 0.319217 0.997628 0.117 Uiso 0.40(3) 1 calc R U P B 1
H22B H 0.661925 0.295548 0.984314 0.117 Uiso 0.40(3) 1 calc R U P B 1
H22C H 0.801645 0.294672 0.883716 0.117 Uiso 0.40(3) 1 calc R U P B 1
C23 C 1.238(3) 0.2143(11) 1.0631(17) 0.126(7) Uani 0.40(3) 1 d D . P B 1
H23A H 1.274105 0.236387 1.122194 0.189 Uiso 0.40(3) 1 calc R U P B 1
H23B H 1.356331 0.203106 1.030748 0.189 Uiso 0.40(3) 1 calc R U P B 1
H23C H 1.168209 0.188166 1.093775 0.189 Uiso 0.40(3) 1 calc R U P B 1
C24 C 1.213(4) 0.2814(7) 0.930(2) 0.124(8) Uani 0.40(3) 1 d D . P B 1
H24A H 1.129013 0.296631 0.872220 0.185 Uiso 0.40(3) 1 calc R U P B 1
H24B H 1.335420 0.271685 0.899958 0.185 Uiso 0.40(3) 1 calc R U P B 1
H24C H 1.241562 0.302933 0.991483 0.185 Uiso 0.40(3) 1 calc R U P B 1
C25 C 0.3981(4) 0.06879(9) 0.4670(2) 0.0465(6) Uani 1 1 d . . . . .
N1 N 0.2319(4) 0.07090(11) 0.4423(2) 0.0745(8) Uani 1 1 d . . . . .
O1 O 1.0739(15) 0.2087(5) 0.8740(10) 0.055(2) Uani 0.40(3) 1 d D . P B 1
O2 O 0.772(2) 0.2096(6) 0.9508(15) 0.052(3) Uani 0.40(3) 1 d D . P B 1
B1 B 0.8820(5) 0.19116(10) 0.8716(2) 0.0472(6) Uani 1 1 d D . . . .
Fe1 Fe 0.73271(7) 0.04776(2) 0.18149(3) 0.05693(16) Uani 1 1 d D . . . .
C1A C 0.868(3) 0.0804(6) 0.0576(13) 0.089(4) Uani 0.41(2) 1 d D . P A 2
H1A H 0.927387 0.065216 -0.006225 0.107 Uiso 0.41(2) 1 calc R U P A 2
C2A C 0.9712(17) 0.0923(5) 0.1648(18) 0.088(3) Uani 0.41(2) 1 d D . P A 2
H2A H 1.111909 0.086066 0.188242 0.106 Uiso 0.41(2) 1 calc R U P A 2
C3A C 0.827(3) 0.1140(5) 0.2301(11) 0.084(3) Uani 0.41(2) 1 d D . P A 2
H3A H 0.852938 0.124248 0.308620 0.100 Uiso 0.41(2) 1 calc R U P A 2
C4A C 0.636(2) 0.1143(5) 0.1694(12) 0.079(3) Uani 0.41(2) 1 d D . P A 2
H4A H 0.509979 0.127297 0.193483 0.095 Uiso 0.41(2) 1 calc R U P A 2
C5A C 0.680(3) 0.0985(6) 0.0576(11) 0.091(4) Uani 0.41(2) 1 d D . P A 2
H5A H 0.590674 0.100438 -0.005874 0.110 Uiso 0.41(2) 1 calc R U P A 2
C19A C 1.1021(13) 0.2349(4) 0.9833(10) 0.0590(18) Uani 0.60(3) 1 d D . P B 2
C20A C 0.8861(15) 0.2527(4) 0.9944(9) 0.0606(19) Uani 0.60(3) 1 d D . P B 2
C21A C 0.815(2) 0.2538(7) 1.1130(11) 0.091(3) Uani 0.60(3) 1 d D . P B 2
H21D H 0.824977 0.222762 1.145199 0.136 Uiso 0.60(3) 1 calc R U P B 2
H21E H 0.678307 0.264088 1.110166 0.136 Uiso 0.60(3) 1 calc R U P B 2
H21F H 0.896984 0.275131 1.158659 0.136 Uiso 0.60(3) 1 calc R U P B 2
C22A C 0.842(2) 0.2998(4) 0.9363(15) 0.095(3) Uani 0.60(3) 1 d D . P B 2
H22D H 0.917924 0.324154 0.975793 0.143 Uiso 0.60(3) 1 calc R U P B 2
H22E H 0.702183 0.306646 0.936630 0.143 Uiso 0.60(3) 1 calc R U P B 2
H22F H 0.879891 0.298208 0.859740 0.143 Uiso 0.60(3) 1 calc R U P B 2
C23A C 1.193(2) 0.2061(5) 1.0816(12) 0.098(3) Uani 0.60(3) 1 d D . P B 2
H23D H 1.200963 0.225051 1.148688 0.147 Uiso 0.60(3) 1 calc R U P B 2
H23E H 1.324300 0.195853 1.065512 0.147 Uiso 0.60(3) 1 calc R U P B 2
H23F H 1.109910 0.179093 1.092851 0.147 Uiso 0.60(3) 1 calc R U P B 2
C24A C 1.252(2) 0.2719(4) 0.9525(11) 0.084(3) Uani 0.60(3) 1 d D . P B 2
H24D H 1.201525 0.288386 0.885924 0.126 Uiso 0.60(3) 1 calc R U P B 2
H24E H 1.376709 0.257022 0.938519 0.126 Uiso 0.60(3) 1 calc R U P B 2
H24F H 1.273332 0.293885 1.013735 0.126 Uiso 0.60(3) 1 calc R U P B 2
O1A O 1.0776(12) 0.1995(6) 0.8957(13) 0.083(3) Uani 0.60(3) 1 d D . P B 2
O2A O 0.7617(16) 0.2187(5) 0.9290(12) 0.063(3) Uani 0.60(3) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.435(9) . ?
C1 C5 1.399(10) . ?
C1 Fe1 2.073(9) . ?
C2 C3 1.427(11) . ?
C2 Fe1 2.055(7) . ?
C3 C4 1.392(11) . ?
C3 Fe1 2.045(9) . ?
C4 C5 1.440(10) . ?
C4 Fe1 2.070(11) . ?
C5 Fe1 2.039(8) . ?
C6 C7 1.430(4) . ?
C6 C10 1.407(4) . ?
C6 Fe1 2.030(3) . ?
C7 C8 1.422(4) . ?
C7 C11 1.452(3) . ?
C7 Fe1 2.025(2) . ?
C8 C9 1.406(4) . ?
C8 Fe1 2.029(3) . ?
C9 C10 1.398(5) . ?
C9 Fe1 2.047(3) . ?
C10 Fe1 2.046(3) . ?
C11 C12 1.344(3) . ?
C12 C13 1.490(3) . ?
C12 C25 1.434(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.384(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.390(3) . ?
C16 B1 1.556(3) . ?
C17 C18 1.381(3) . ?
C19 C20 1.555(11) . ?
C19 C23 1.505(12) . ?
C19 C24 1.537(12) . ?
C19 O1 1.446(11) . ?
C20 C21 1.540(11) . ?
C20 C22 1.503(11) . ?
C20 O2 1.463(10) . ?
C25 N1 1.133(3) . ?
O1 B1 1.377(9) . ?
O2 B1 1.339(10) . ?
B1 O1A 1.342(8) . ?
B1 O2A 1.342(8) . ?
Fe1 C1A 2.008(15) . ?
Fe1 C2A 2.058(11) . ?
Fe1 C3A 2.055(13) . ?
Fe1 C4A 2.000(13) . ?
C1A C2A 1.445(13) . ?
C1A C5A 1.362(12) . ?
C2A C3A 1.418(13) . ?
C3A C4A 1.428(13) . ?
C4A C5A 1.451(13) . ?
C19A C20A 1.546(9) . ?
C19A C23A 1.516(9) . ?
C19A C24A 1.517(9) . ?
C19A O1A 1.448(8) . ?
C20A C21A 1.518(8) . ?
C20A C22A 1.524(9) . ?
C20A O2A 1.461(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Fe1 69.0(4) . . ?
C5 C1 C2 111.1(8) . . ?
C5 C1 Fe1 68.8(5) . . ?
C1 C2 Fe1 70.3(5) . . ?
C3 C2 C1 105.2(8) . . ?
C3 C2 Fe1 69.3(4) . . ?
C2 C3 Fe1 70.0(4) . . ?
C4 C3 C2 108.7(7) . . ?
C4 C3 Fe1 71.2(5) . . ?
C3 C4 C5 109.7(9) . . ?
C3 C4 Fe1 69.3(5) . . ?
C5 C4 Fe1 68.3(5) . . ?
C1 C5 C4 104.8(9) . . ?
C1 C5 Fe1 71.4(5) . . ?
C4 C5 Fe1 70.7(5) . . ?
C7 C6 Fe1 69.16(15) . . ?
C10 C6 C7 108.0(3) . . ?
C10 C6 Fe1 70.42(18) . . ?
C6 C7 C11 122.0(2) . . ?
C6 C7 Fe1 69.53(14) . . ?
C8 C7 C6 106.6(2) . . ?
C8 C7 C11 130.9(2) . . ?
C8 C7 Fe1 69.61(14) . . ?
C11 C7 Fe1 119.97(16) . . ?
C7 C8 Fe1 69.31(14) . . ?
C9 C8 C7 108.4(3) . . ?
C9 C8 Fe1 70.50(17) . . ?
C8 C9 Fe1 69.15(16) . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 Fe1 70.00(18) . . ?
C6 C10 Fe1 69.19(17) . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 Fe1 70.04(18) . . ?
C12 C11 C7 129.6(2) . . ?
C11 C12 C13 124.4(2) . . ?
C11 C12 C25 119.7(2) . . ?
C25 C12 C13 115.80(19) . . ?
C14 C13 C12 121.14(19) . . ?
C18 C13 C12 120.55(19) . . ?
C18 C13 C14 118.2(2) . . ?
C15 C14 C13 120.6(2) . . ?
C14 C15 C16 121.6(2) . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 B1 123.5(2) . . ?
C17 C16 B1 119.2(2) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 C13 120.6(2) . . ?
C23 C19 C20 114.6(12) . . ?
C23 C19 C24 108.8(11) . . ?
C24 C19 C20 114.6(12) . . ?
O1 C19 C20 103.6(9) . . ?
O1 C19 C23 111.2(13) . . ?
O1 C19 C24 103.3(12) . . ?
C21 C20 C19 112.8(11) . . ?
C22 C20 C19 114.9(11) . . ?
C22 C20 C21 111.0(9) . . ?
O2 C20 C19 102.8(9) . . ?
O2 C20 C21 107.2(11) . . ?
O2 C20 C22 107.4(10) . . ?
N1 C25 C12 179.1(3) . . ?
B1 O1 C19 107.5(8) . . ?
B1 O2 C20 108.3(9) . . ?
O1 B1 C16 120.8(5) . . ?
O2 B1 C16 125.6(6) . . ?
O2 B1 O1 113.6(8) . . ?
O1A B1 C16 122.1(5) . . ?
O1A B1 O2A 113.6(7) . . ?
O2A B1 C16 124.1(5) . . ?
C3 Fe1 C2 40.7(3) . . ?
C3 Fe1 C9 175.5(5) . . ?
C3 Fe1 C10 144.0(5) . . ?
C5 Fe1 C2 69.6(4) . . ?
C5 Fe1 C3 69.1(4) . . ?
C5 Fe1 C9 109.4(4) . . ?
C5 Fe1 C10 133.9(4) . . ?
C6 Fe1 C2 108.7(3) . . ?
C6 Fe1 C3 114.0(4) . . ?
C6 Fe1 C5 173.5(3) . . ?
C6 Fe1 C9 67.91(14) . . ?
C6 Fe1 C10 40.39(11) . . ?
C6 Fe1 C2A 107.6(4) . . ?
C6 Fe1 C3A 118.6(4) . . ?
C7 Fe1 C2 134.2(3) . . ?
C7 Fe1 C3 109.9(3) . . ?
C7 Fe1 C5 144.2(4) . . ?
C7 Fe1 C6 41.31(10) . . ?
C7 Fe1 C8 41.08(10) . . ?
C7 Fe1 C9 68.60(10) . . ?
C7 Fe1 C10 68.67(10) . . ?
C7 Fe1 C2A 121.6(6) . . ?
C7 Fe1 C3A 102.6(4) . . ?
C8 Fe1 C2 175.0(4) . . ?
C8 Fe1 C3 135.8(5) . . ?
C8 Fe1 C5 113.5(4) . . ?
C8 Fe1 C6 68.62(12) . . ?
C8 Fe1 C9 40.35(11) . . ?
C8 Fe1 C10 67.83(13) . . ?
C8 Fe1 C2A 157.9(6) . . ?
C8 Fe1 C3A 120.9(5) . . ?
C9 Fe1 C2 143.3(4) . . ?
C9 Fe1 C2A 160.2(5) . . ?
C9 Fe1 C3A 159.1(5) . . ?
C10 Fe1 C2 113.1(4) . . ?
C10 Fe1 C9 39.96(13) . . ?
C10 Fe1 C2A 124.3(4) . . ?
C10 Fe1 C3A 156.1(5) . . ?
C1A Fe1 C6 127.7(5) . . ?
C1A Fe1 C7 161.8(6) . . ?
C1A Fe1 C8 157.1(6) . . ?
C1A Fe1 C9 124.9(5) . . ?
C1A Fe1 C10 112.6(5) . . ?
C1A Fe1 C2A 41.6(4) . . ?
C1A Fe1 C3A 68.7(5) . . ?
C3A Fe1 C2A 40.3(4) . . ?
C4A Fe1 C6 151.0(4) . . ?
C4A Fe1 C7 113.8(4) . . ?
C4A Fe1 C8 102.1(5) . . ?
C4A Fe1 C9 123.4(5) . . ?
C4A Fe1 C10 162.6(5) . . ?
C4A Fe1 C1A 70.8(6) . . ?
C4A Fe1 C2A 70.3(5) . . ?
C4A Fe1 C3A 41.2(4) . . ?
C2A C1A Fe1 71.0(7) . . ?
C5A C1A Fe1 73.0(7) . . ?
C5A C1A C2A 107.3(11) . . ?
C1A C2A Fe1 67.4(7) . . ?
C3A C2A Fe1 69.7(7) . . ?
C3A C2A C1A 106.4(9) . . ?
C2A C3A Fe1 69.9(6) . . ?
C2A C3A C4A 110.3(10) . . ?
C4A C3A Fe1 67.3(7) . . ?
C3A C4A Fe1 71.5(7) . . ?
C3A C4A C5A 103.2(11) . . ?
C5A C4A Fe1 71.8(7) . . ?
C1A C5A Fe1 68.0(8) . . ?
C1A C5A C4A 111.3(11) . . ?
C4A C5A Fe1 66.5(7) . . ?
C23A C19A C20A 115.9(8) . . ?
C23A C19A C24A 108.8(7) . . ?
C24A C19A C20A 115.6(8) . . ?
O1A C19A C20A 103.2(7) . . ?
O1A C19A C23A 101.5(9) . . ?
O1A C19A C24A 110.7(8) . . ?
C21A C20A C19A 116.1(8) . . ?
C21A C20A C22A 109.8(7) . . ?
C22A C20A C19A 113.6(8) . . ?
O2A C20A C19A 104.0(7) . . ?
O2A C20A C21A 107.6(8) . . ?
O2A C20A C22A 104.7(8) . . ?
B1 O1A C19A 109.6(7) . . ?
B1 O2A C20A 108.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
