# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530713'
loop_
_audit_author_name
_audit_author_address
'EZHUMALAI DAVID'
;VIT University
India
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C20 H14 F3 Fe N3 O2'
_chemical_formula_moiety         'C20 H14 F3 Fe N3 O2'
_chemical_formula_weight         441.19
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0460(7)
_cell_length_b                   19.2919(16)
_cell_length_c                   10.2577(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.768(5)
_cell_angle_gamma                90
_cell_volume                     1870.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2655
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      28.33
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.783
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            14748
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4639
_reflns_number_gt                2987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0976P)²+0.1896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4639
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1802
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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

_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_
_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 0.62615(4) 0.53460(2) 0.29314(5) 0.03231(18) Uani 1 1 d . . . . .
N2 N 0.7802(3) 0.74155(14) 0.3430(3) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.9136(3) 0.76804(15) 0.3791(3) 0.0399(7) Uani 1 1 d . . . . .
C15 C 0.6389(3) 0.63640(16) 0.2447(4) 0.0328(7) Uani 1 1 d . . . . .
C11 C 0.5872(3) 0.59589(17) 0.1213(4) 0.0363(8) Uani 1 1 d . . . . .
H11 H 0.630866 0.591460 0.049552 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6718(3) 0.78527(16) 0.3566(4) 0.0325(7) Uani 1 1 d . . . . .
C7 C 0.7702(3) 0.67701(17) 0.2864(4) 0.0350(8) Uani 1 1 d . . . . .
C13 C 0.4347(3) 0.58265(18) 0.2438(4) 0.0400(9) Uani 1 1 d . . . . .
H13 H 0.354985 0.567314 0.271227 0.048 Uiso 1 1 calc R U . . .
O2 O 0.3855(4) 0.9486(2) 0.5128(5) 0.0807(11) Uani 1 1 d . . . . .
C5 C 0.5474(4) 0.79408(19) 0.2462(4) 0.0415(9) Uani 1 1 d . . . . .
H5 H 0.532307 0.770242 0.163611 0.050 Uiso 1 1 calc R U . . .
C9 C 0.9845(3) 0.71893(19) 0.3419(4) 0.0418(9) Uani 1 1 d . . . . .
C1 C 0.4730(4) 0.87393(19) 0.3833(5) 0.0435(9) Uani 1 1 d . . . . .
C8 C 0.9025(4) 0.66134(19) 0.2838(4) 0.0430(9) Uani 1 1 d . . . . .
H8 H 0.931015 0.621160 0.250600 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5443(3) 0.62811(18) 0.3201(4) 0.0374(8) Uani 1 1 d . . . . .
H14 H 0.553413 0.649799 0.409097 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5958(4) 0.8657(2) 0.4922(5) 0.0468(10) Uani 1 1 d . . . . .
H2 H 0.611395 0.890323 0.574023 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4460(4) 0.8390(2) 0.2608(5) 0.0492(10) Uani 1 1 d . . . . .
H6 H 0.360911 0.845386 0.188673 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6964(4) 0.82031(19) 0.4789(4) 0.0430(9) Uani 1 1 d . . . . .
H3 H 0.780342 0.813491 0.552183 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4609(4) 0.56256(19) 0.1224(4) 0.0426(9) Uani 1 1 d . . . . .
H12 H 0.402454 0.530953 0.051186 0.051 Uiso 1 1 calc R U . . .
O1 O 0.2618(4) 0.9333(2) 0.2963(5) 0.1103(16) Uani 1 1 d . . . . .
N1 N 0.3651(4) 0.92252(19) 0.3975(5) 0.0622(11) Uani 1 1 d . . . . .
C18 C 0.7167(6) 0.4902(3) 0.4818(5) 0.0781(16) Uani 1 1 d . . . . .
H18 H 0.714635 0.509389 0.569507 0.094 Uiso 1 1 calc R U . . .
C10 C 1.1379(4) 0.7297(3) 0.3685(7) 0.0685(15) Uani 1 1 d . . . . .
C16 C 0.6576(6) 0.4307(2) 0.2830(6) 0.0731(16) Uani 1 1 d . . . . .
H16 H 0.608447 0.399511 0.206346 0.088 Uiso 1 1 calc R U . . .
C20 C 0.7826(6) 0.4673(3) 0.3005(7) 0.085(2) Uani 1 1 d . . . . .
H20 H 0.836912 0.466645 0.237138 0.102 Uiso 1 1 calc R U . . .
C19 C 0.8167(5) 0.5048(3) 0.4231(7) 0.0827(19) Uani 1 1 d . . . . .
H19 H 0.899724 0.534582 0.462274 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6186(5) 0.4461(3) 0.3988(6) 0.0712(16) Uani 1 1 d . . . . .
H17 H 0.535374 0.428004 0.417094 0.085 Uiso 1 1 calc R U . . .
F2 F 1.2065(4) 0.7525(4) 0.4798(6) 0.237(4) Uani 1 1 d . . . . .
F1 F 1.1556(4) 0.7748(3) 0.2815(9) 0.228(4) Uani 1 1 d . . . . .
F3 F 1.1993(3) 0.6783(2) 0.3374(5) 0.1234(16) Uani 1 1 d . . . . .


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 C19 2.011(4) . ?
Fe1 C20 2.020(4) . ?
Fe1 C18 2.028(5) . ?
Fe1 C12 2.036(4) . ?
Fe1 C16 2.038(4) . ?
Fe1 C17 2.039(4) . ?
Fe1 C13 2.039(3) . ?
Fe1 C14 2.040(3) . ?
Fe1 C15 2.040(3) . ?
Fe1 C11 2.047(4) . ?
N2 C7 1.363(4) . ?
N2 N3 1.364(4) . ?
N2 C4 1.421(4) . ?
N3 C9 1.317(4) . ?
C15 C14 1.423(5) . ?
C15 C11 1.428(5) . ?
C15 C7 1.468(4) . ?
C11 C12 1.426(5) . ?
C4 C3 1.372(5) . ?
C4 C5 1.384(5) . ?
C7 C8 1.372(4) . ?
C13 C12 1.411(6) . ?
C13 C14 1.418(5) . ?
O2 N1 1.236(5) . ?
C5 C6 1.384(5) . ?
C9 C8 1.391(5) . ?
C9 C10 1.486(5) . ?
C1 C2 1.365(5) . ?
C1 C6 1.369(6) . ?
C1 N1 1.477(5) . ?
C2 C3 1.379(5) . ?
O1 N1 1.212(5) . ?
C18 C17 1.361(7) . ?
C18 C19 1.364(8) . ?
C10 F2 1.200(6) . ?
C10 F3 1.264(5) . ?
C10 F1 1.302(8) . ?
C16 C20 1.399(8) . ?
C16 C17 1.403(8) . ?
C20 C19 1.389(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
C19 Fe1 C20 40.3(2) . . ?
C19 Fe1 C18 39.5(2) . . ?
C20 Fe1 C18 66.5(2) . . ?
C19 Fe1 C12 164.1(2) . . ?
C20 Fe1 C12 126.9(2) . . ?
C18 Fe1 C12 154.7(2) . . ?
C19 Fe1 C16 67.9(2) . . ?
C20 Fe1 C16 40.3(2) . . ?
C18 Fe1 C16 66.8(2) . . ?
C12 Fe1 C16 108.17(18) . . ?
C19 Fe1 C17 66.8(2) . . ?
C20 Fe1 C17 67.1(2) . . ?
C18 Fe1 C17 39.1(2) . . ?
C12 Fe1 C17 120.87(19) . . ?
C16 Fe1 C17 40.3(2) . . ?
C19 Fe1 C13 154.3(3) . . ?
C20 Fe1 C13 163.4(3) . . ?
C18 Fe1 C13 120.7(2) . . ?
C12 Fe1 C13 40.51(16) . . ?
C16 Fe1 C13 125.74(19) . . ?
C17 Fe1 C13 108.14(18) . . ?
C19 Fe1 C14 120.0(2) . . ?
C20 Fe1 C14 155.2(2) . . ?
C18 Fe1 C14 108.4(2) . . ?
C12 Fe1 C14 68.50(15) . . ?
C16 Fe1 C14 162.5(2) . . ?
C17 Fe1 C14 125.4(2) . . ?
C13 Fe1 C14 40.70(14) . . ?
C19 Fe1 C15 108.19(18) . . ?
C20 Fe1 C15 121.02(19) . . ?
C18 Fe1 C15 126.4(2) . . ?
C12 Fe1 C15 68.64(14) . . ?
C16 Fe1 C15 155.6(2) . . ?
C17 Fe1 C15 162.3(2) . . ?
C13 Fe1 C15 68.51(13) . . ?
C14 Fe1 C15 40.82(13) . . ?
C19 Fe1 C11 126.7(2) . . ?
C20 Fe1 C11 108.85(19) . . ?
C18 Fe1 C11 163.5(2) . . ?
C12 Fe1 C11 40.86(14) . . ?
C16 Fe1 C11 120.80(19) . . ?
C17 Fe1 C11 155.7(2) . . ?
C13 Fe1 C11 68.52(15) . . ?
C14 Fe1 C11 68.74(15) . . ?
C15 Fe1 C11 40.89(13) . . ?
C7 N2 N3 112.5(3) . . ?
C7 N2 C4 129.5(3) . . ?
N3 N2 C4 117.8(2) . . ?
C9 N3 N2 103.3(3) . . ?
C14 C15 C11 108.1(3) . . ?
C14 C15 C7 127.0(3) . . ?
C11 C15 C7 124.9(3) . . ?
C14 C15 Fe1 69.56(19) . . ?
C11 C15 Fe1 69.81(19) . . ?
C7 C15 Fe1 124.5(2) . . ?
C12 C11 C15 107.3(3) . . ?
C12 C11 Fe1 69.2(2) . . ?
C15 C11 Fe1 69.3(2) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 N2 118.4(3) . . ?
C5 C4 N2 120.1(3) . . ?
N2 C7 C8 106.1(3) . . ?
N2 C7 C15 122.8(3) . . ?
C8 C7 C15 131.1(3) . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 Fe1 69.6(2) . . ?
C14 C13 Fe1 69.69(19) . . ?
C4 C5 C6 118.8(4) . . ?
N3 C9 C8 113.5(3) . . ?
N3 C9 C10 118.4(3) . . ?
C8 C9 C10 128.1(3) . . ?
C2 C1 C6 122.5(3) . . ?
C2 C1 N1 118.9(4) . . ?
C6 C1 N1 118.6(4) . . ?
C7 C8 C9 104.6(3) . . ?
C13 C14 C15 107.8(3) . . ?
C13 C14 Fe1 69.61(19) . . ?
C15 C14 Fe1 69.62(18) . . ?
C1 C2 C3 118.8(4) . . ?
C1 C6 C5 118.9(4) . . ?
C4 C3 C2 119.5(4) . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 Fe1 69.8(2) . . ?
C11 C12 Fe1 70.0(2) . . ?
O1 N1 O2 124.5(4) . . ?
O1 N1 C1 117.9(4) . . ?
O2 N1 C1 117.5(4) . . ?
C17 C18 C19 109.8(6) . . ?
C17 C18 Fe1 70.9(3) . . ?
C19 C18 Fe1 69.6(3) . . ?
F2 C10 F3 110.9(6) . . ?
F2 C10 F1 103.8(6) . . ?
F3 C10 F1 99.2(5) . . ?
F2 C10 C9 116.9(5) . . ?
F3 C10 C9 114.1(4) . . ?
F1 C10 C9 109.9(5) . . ?
C20 C16 C17 106.3(5) . . ?
C20 C16 Fe1 69.1(3) . . ?
C17 C16 Fe1 69.9(3) . . ?
C19 C20 C16 108.4(5) . . ?
C19 C20 Fe1 69.5(3) . . ?
C16 C20 Fe1 70.5(3) . . ?
C18 C19 C20 107.4(5) . . ?
C18 C19 Fe1 70.9(3) . . ?
C20 C19 Fe1 70.2(3) . . ?
C18 C17 C16 108.1(5) . . ?
C18 C17 Fe1 70.0(3) . . ?
C16 C17 Fe1 69.8(3) . . ?

_vrf_PLAT213_shelx               
;
PROBLEM: Atom F2 has ADP max/min Ratio ..... 4.5 prolat
RESPONSE: The high variation in ADP max/min ratio of atom F1 and F2 caused
by large amount of disorder or due to thermal motion. We have tried 
to resolve this disorder by assigning alternative positions, but
atom continues to have high ADP max/min ratio.
;



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1456686'
loop_
_audit_author_name
_audit_author_address
'EZHUMALAI DAVID'
;VIT University
India
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C21 H14 F3 Fe N3'
_chemical_formula_moiety         'C21 H14 F3 Fe N3'
_chemical_formula_weight         421.20
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6659(8)
_cell_length_b                   10.9560(12)
_cell_length_c                   10.9885(9)
_cell_angle_alpha                101.657(4)
_cell_angle_beta                 115.548(3)
_cell_angle_gamma                107.868(4)
_cell_volume                     920.39(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2270
_cell_measurement_theta_min      4.461
_cell_measurement_theta_max      49.640
_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.783
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            7386
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         28.190
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4369
_reflns_number_gt                3229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4369
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_restrained_S_all      0.829
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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

_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_
_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 0.68990(6) 0.70383(5) 0.31343(5) 0.0405(2) Uani 1 1 d . . . . .
N3 N 0.8313(3) 0.2823(3) 0.1660(3) 0.0405(6) Uani 1 1 d . . . . .
N2 N 0.7581(3) 0.3351(3) 0.2311(3) 0.0351(5) Uani 1 1 d . . . . .
C8 C 0.8269(4) 0.4767(3) 0.2814(3) 0.0338(6) Uani 1 1 d . . . . .
C5 C 0.6335(4) 0.2403(3) 0.2465(3) 0.0343(6) Uani 1 1 d . . . . .
C4 C 0.6567(4) 0.2612(3) 0.3834(3) 0.0387(7) Uani 1 1 d . . . . .
H4 H 0.752059 0.337864 0.464809 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7721(4) 0.5583(3) 0.3575(3) 0.0378(7) Uani 1 1 d . . . . .
C6 C 0.4926(4) 0.1281(3) 0.1244(3) 0.0416(7) Uani 1 1 d . . . . .
H6 H 0.478419 0.114981 0.032716 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3969(4) 0.0563(3) 0.2772(4) 0.0424(7) Uani 1 1 d . . . . .
C3 C 0.5390(5) 0.1689(4) 0.3993(4) 0.0449(8) Uani 1 1 d . . . . .
H3 H 0.554802 0.181965 0.491532 0.054 Uiso 1 1 calc R U . . .
C10 C 0.9484(4) 0.3944(4) 0.1794(3) 0.0406(7) Uani 1 1 d . . . . .
C7 C 0.3730(5) 0.0355(4) 0.1387(4) 0.0468(8) Uani 1 1 d . . . . .
H7 H 0.277014 -0.040193 0.056811 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9520(4) 0.5186(3) 0.2486(3) 0.0397(7) Uani 1 1 d . . . . .
H9 H 1.022730 0.608845 0.268058 0.048 Uiso 1 1 calc R U . . .
N1 N 0.1895(5) -0.1178(4) 0.3189(5) 0.0760(11) Uani 1 1 d . . . . .
C1 C 0.2771(5) -0.0418(4) 0.2964(5) 0.0542(9) Uani 1 1 d . . . . .
F1 F 1.1028(7) 0.2803(6) 0.1444(6) 0.157(2) Uani 1 1 d . . . . .
C13 C 0.6043(5) 0.5187(4) 0.3336(4) 0.0461(8) Uani 1 1 d . . . . .
H13 H 0.501254 0.433328 0.257399 0.055 Uiso 1 1 calc R U . . .
F2 F 0.9826(5) 0.3372(5) -0.0182(4) 0.1284(16) Uani 1 1 d . . . . .
F3 F 1.1910(5) 0.4908(4) 0.1718(6) 0.159(2) Uani 1 1 d . . . . .
C16 C 0.8834(5) 0.6896(4) 0.4784(4) 0.0520(9) Uani 1 1 d . . . . .
H16 H 1.006474 0.743113 0.520497 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0586(6) 0.3766(5) 0.1237(5) 0.0603(10) Uani 1 1 d . . . . .
C21 C 0.6803(7) 0.8842(5) 0.2982(6) 0.0725(13) Uani 1 1 d . . . . .
H21 H 0.709029 0.965749 0.377677 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6125(6) 0.6239(5) 0.4382(5) 0.0615(11) Uani 1 1 d . . . . .
H14 H 0.515981 0.624541 0.446930 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7821(7) 0.7285(5) 0.5264(4) 0.0683(13) Uani 1 1 d . . . . .
H15 H 0.823815 0.814493 0.607357 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5212(6) 0.7732(5) 0.2022(6) 0.0680(12) Uani 1 1 d . . . . .
H17 H 0.416372 0.761650 0.201935 0.082 Uiso 1 1 calc R U . . .
C20 C 0.7941(7) 0.8598(6) 0.2601(7) 0.0783(15) Uani 1 1 d . . . . .
H20 H 0.916453 0.921624 0.308903 0.094 Uiso 1 1 calc R U . . .
C18 C 0.5338(7) 0.6800(6) 0.1039(5) 0.0760(14) Uani 1 1 d . . . . .
H18 H 0.439340 0.592259 0.023517 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7024(9) 0.7319(7) 0.1408(6) 0.0811(16) Uani 1 1 d . . . . .
H19 H 0.748294 0.688810 0.090466 0.097 Uiso 1 1 calc R U . . .


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 C19 2.029(5) . ?
Fe1 C18 2.041(4) . ?
Fe1 C13 2.040(3) . ?
Fe1 C12 2.041(3) . ?
Fe1 C17 2.037(4) . ?
Fe1 C15 2.036(4) . ?
Fe1 C14 2.043(4) . ?
Fe1 C16 2.044(4) . ?
Fe1 C21 2.044(4) . ?
Fe1 C20 2.033(4) . ?
N3 C10 1.319(4) . ?
N3 N2 1.366(4) . ?
N2 C8 1.363(4) . ?
N2 C5 1.428(4) . ?
C8 C9 1.380(4) . ?
C8 C12 1.467(4) . ?
C5 C4 1.379(4) . ?
C5 C6 1.377(4) . ?
C4 C3 1.374(5) . ?
C12 C13 1.429(5) . ?
C12 C16 1.428(5) . ?
C6 C7 1.376(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.394(5) . ?
C2 C1 1.442(5) . ?
C10 C9 1.400(5) . ?
C10 C11 1.480(5) . ?
N1 C1 1.141(5) . ?
F1 C11 1.280(6) . ?
C13 C14 1.409(5) . ?
F2 C11 1.304(5) . ?
F3 C11 1.284(5) . ?
C16 C15 1.425(6) . ?
C21 C17 1.375(7) . ?
C21 C20 1.411(7) . ?
C14 C15 1.402(7) . ?
C17 C18 1.404(7) . ?
C20 C19 1.400(8) . ?
C18 C19 1.382(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
C19 Fe1 C18 39.7(2) . . ?
C19 Fe1 C13 126.7(2) . . ?
C18 Fe1 C13 108.89(19) . . ?
C19 Fe1 C12 108.96(16) . . ?
C18 Fe1 C12 121.63(17) . . ?
C13 Fe1 C12 41.00(13) . . ?
C19 Fe1 C17 67.6(2) . . ?
C18 Fe1 C17 40.3(2) . . ?
C13 Fe1 C17 120.39(18) . . ?
C12 Fe1 C17 155.80(18) . . ?
C19 Fe1 C15 156.2(3) . . ?
C18 Fe1 C15 162.0(2) . . ?
C13 Fe1 C15 67.99(18) . . ?
C12 Fe1 C15 68.52(15) . . ?
C17 Fe1 C15 124.66(19) . . ?
C19 Fe1 C14 162.8(3) . . ?
C18 Fe1 C14 126.0(2) . . ?
C13 Fe1 C14 40.39(15) . . ?
C12 Fe1 C14 68.52(15) . . ?
C17 Fe1 C14 107.34(19) . . ?
C15 Fe1 C14 40.2(2) . . ?
C19 Fe1 C16 121.5(2) . . ?
C18 Fe1 C16 156.3(2) . . ?
C13 Fe1 C16 68.71(16) . . ?
C12 Fe1 C16 40.91(13) . . ?
C17 Fe1 C16 161.79(19) . . ?
C15 Fe1 C16 40.88(17) . . ?
C14 Fe1 C16 68.48(18) . . ?
C19 Fe1 C21 68.1(2) . . ?
C18 Fe1 C21 67.0(2) . . ?
C13 Fe1 C21 153.62(18) . . ?
C12 Fe1 C21 163.75(19) . . ?
C17 Fe1 C21 39.40(19) . . ?
C15 Fe1 C21 107.36(19) . . ?
C14 Fe1 C21 119.20(19) . . ?
C16 Fe1 C21 125.83(19) . . ?
C19 Fe1 C20 40.3(2) . . ?
C18 Fe1 C20 66.7(2) . . ?
C13 Fe1 C20 164.2(2) . . ?
C12 Fe1 C20 127.01(18) . . ?
C17 Fe1 C20 66.92(19) . . ?
C15 Fe1 C20 121.0(2) . . ?
C14 Fe1 C20 154.6(2) . . ?
C16 Fe1 C20 108.76(19) . . ?
C21 Fe1 C20 40.5(2) . . ?
C10 N3 N2 103.4(3) . . ?
C8 N2 N3 112.6(2) . . ?
C8 N2 C5 129.3(3) . . ?
N3 N2 C5 118.0(3) . . ?
N2 C8 C9 106.2(3) . . ?
N2 C8 C12 123.0(3) . . ?
C9 C8 C12 130.7(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 N2 119.7(3) . . ?
C6 C5 N2 119.4(3) . . ?
C5 C4 C3 119.9(3) . . ?
C13 C12 C16 107.5(3) . . ?
C13 C12 C8 127.4(3) . . ?
C16 C12 C8 124.9(3) . . ?
C13 C12 Fe1 69.43(18) . . ?
C16 C12 Fe1 69.64(19) . . ?
C8 C12 Fe1 129.7(2) . . ?
C5 C6 C7 119.7(3) . . ?
C3 C2 C7 120.6(3) . . ?
C3 C2 C1 118.7(3) . . ?
C7 C2 C1 120.7(3) . . ?
C2 C3 C4 119.4(3) . . ?
N3 C10 C9 113.5(3) . . ?
N3 C10 C11 118.5(3) . . ?
C9 C10 C11 128.0(3) . . ?
C2 C7 C6 119.4(3) . . ?
C8 C9 C10 104.3(3) . . ?
N1 C1 C2 176.3(5) . . ?
C12 C13 C14 108.2(3) . . ?
C12 C13 Fe1 69.57(18) . . ?
C14 C13 Fe1 69.9(2) . . ?
C12 C16 C15 107.2(4) . . ?
C12 C16 Fe1 69.45(19) . . ?
C15 C16 Fe1 69.3(2) . . ?
F1 C11 F3 110.3(5) . . ?
F1 C11 F2 102.0(4) . . ?
F3 C11 F2 103.3(4) . . ?
F1 C11 C10 114.2(4) . . ?
F3 C11 C10 112.8(4) . . ?
F2 C11 C10 113.3(4) . . ?
C17 C21 C20 107.3(4) . . ?
C17 C21 Fe1 70.0(2) . . ?
C20 C21 Fe1 69.4(2) . . ?
C15 C14 C13 108.3(3) . . ?
C15 C14 Fe1 69.6(2) . . ?
C13 C14 Fe1 69.7(2) . . ?
C14 C15 C16 108.8(3) . . ?
C14 C15 Fe1 70.2(2) . . ?
C16 C15 Fe1 69.9(2) . . ?
C21 C17 C18 108.5(4) . . ?
C21 C17 Fe1 70.6(2) . . ?
C18 C17 Fe1 70.0(2) . . ?
C19 C20 C21 108.4(4) . . ?
C19 C20 Fe1 69.7(3) . . ?
C21 C20 Fe1 70.1(2) . . ?
C19 C18 C17 108.5(5) . . ?
C19 C18 Fe1 69.7(3) . . ?
C17 C18 Fe1 69.7(3) . . ?
C20 C19 C18 107.3(5) . . ?
C20 C19 Fe1 70.0(3) . . ?
C18 C19 Fe1 70.6(3) . . ?

_publcif_funding_html            
;
;
_vrf_PLAT939_shelx               
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S . 205.89 Check
RESPONSE: No significant deviations from expected reflections were seen, and 
outliers due to shading are typically removed with the I/sig(I)>2
reflection criteria.
;
_vrf_PLAT213_shelx               
;
PROBLEM: Atom F1 has ADP max/min Ratio ..... 3.1 prolat
RESPONSE: The high variation in ADP max/min ratio of atom F1 and F3
caused by large amount of disorder or due to thermal motion. We have
tried to resolve this disorder by assigning alternative positions, but atom
continues to have high ADP max/min ratio.
;
####################################################################### 
# 
# 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 1530715'
loop_
_audit_author_name
_audit_author_address
'EZHUMALAI DAVID'
;VIT University
India
;
_audit_update_record             
;
2020-10-04 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C21 H14 F6 Fe N2'
_chemical_formula_moiety         'C21 H14 F6 Fe N2'
_chemical_formula_weight         464.19
_chemical_melting_point          ?
_symmetry_cell_setting           monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P21/c
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1430(9)
_cell_length_b                   10.9621(9)
_cell_length_c                   15.5642(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.394(4)
_cell_angle_gamma                90.00
_cell_volume                     1915.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6309
_cell_measurement_theta_min      4.675
_cell_measurement_theta_max      54.688
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7838
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            15188
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_reflns_number_total             4754
_reflns_number_gt                3673
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         ?
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?
_reflns_special_details          ?
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0889P)²+1.5472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4754
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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_
_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 0.0835(3) -0.1161(3) -0.0738(2) 0.0487(7) Uani 1 1 d . . .
H1 H 0.0048 -0.1025 -0.0814 0.058 Uiso 1 1 calc R . .
C2 C 0.1224(3) -0.2325(3) -0.0815(3) 0.0536(8) Uani 1 1 d . . .
H2 H 0.0698 -0.2978 -0.0939 0.064 Uiso 1 1 calc R . .
C3 C 0.2389(3) -0.2519(3) -0.0708(2) 0.0451(7) Uani 1 1 d . . .
C4 C 0.3176(3) -0.1557(3) -0.0537(2) 0.0427(6) Uani 1 1 d . . .
H4 H 0.3958 -0.1693 -0.0478 0.051 Uiso 1 1 calc R . .
C5 C 0.2796(2) -0.0392(3) -0.0455(2) 0.0400(6) Uani 1 1 d . . .
H5 H 0.3321 0.0262 -0.0338 0.048 Uiso 1 1 calc R . .
C6 C 0.1630(2) -0.0205(2) -0.05488(18) 0.0348(5) Uani 1 1 d . . .
C7 C 0.2807(4) -0.3787(3) -0.0786(4) 0.0728(12) Uani 1 1 d . . .
C8 C -0.0858(4) 0.3356(4) -0.1418(3) 0.0678(11) Uani 1 1 d . . .
C9 C 0.0159(3) 0.2563(3) -0.0857(2) 0.0472(7) Uani 1 1 d . . .
C10 C 0.1128(3) 0.2898(3) -0.0063(2) 0.0425(6) Uani 1 1 d . . .
H10 H 0.1276 0.3653 0.0232 0.051 Uiso 1 1 calc R . .
C11 C 0.1815(2) 0.1868(2) 0.01874(18) 0.0359(5) Uani 1 1 d . . .
C12 C 0.2924(2) 0.1616(3) 0.09849(18) 0.0368(6) Uani 1 1 d . . .
C13 C 0.3143(3) 0.0616(3) 0.1617(2) 0.0471(7) Uani 1 1 d . . .
H13 H 0.2597 0.0017 0.1609 0.057 Uiso 1 1 calc R . .
C14 C 0.4334(3) 0.0698(3) 0.2255(2) 0.0565(9) Uani 1 1 d . . .
H14 H 0.4707 0.0161 0.2742 0.068 Uiso 1 1 calc R . .
C15 C 0.4866(3) 0.1741(4) 0.2029(2) 0.0602(9) Uani 1 1 d . . .
H15 H 0.5646 0.2002 0.2340 0.072 Uiso 1 1 calc R . .
C16 C 0.3993(3) 0.2314(3) 0.1242(2) 0.0467(7) Uani 1 1 d . . .
H16 H 0.4100 0.3017 0.0949 0.056 Uiso 1 1 calc R . .
C17 C 0.2103(3) 0.3252(3) 0.2476(2) 0.0489(7) Uani 1 1 d . . .
H17 H 0.1357 0.3407 0.2017 0.059 Uiso 1 1 calc R . .
C18 C 0.3124(3) 0.3964(3) 0.2666(2) 0.0492(7) Uani 1 1 d . . .
H18 H 0.3174 0.4677 0.2359 0.059 Uiso 1 1 calc R . .
C19 C 0.4063(3) 0.3415(3) 0.3403(2) 0.0566(8) Uani 1 1 d . . .
H19 H 0.4842 0.3699 0.3667 0.068 Uiso 1 1 calc R . .
C20 C 0.3611(4) 0.2355(4) 0.3669(2) 0.0597(9) Uani 1 1 d . . .
H20 H 0.4040 0.1816 0.4139 0.072 Uiso 1 1 calc R . .
C21 C 0.2395(4) 0.2260(3) 0.3096(3) 0.0561(9) Uani 1 1 d . . .
H21 H 0.1877 0.1649 0.3122 0.067 Uiso 1 1 calc R . .
F1 F -0.1052(3) 0.4222(3) -0.0926(2) 0.1226(14) Uani 1 1 d . . .
F2 F -0.0694(4) 0.3886(4) -0.2114(2) 0.1446(17) Uani 1 1 d . . .
F3 F -0.1849(3) 0.2768(4) -0.1789(4) 0.168(2) Uani 1 1 d . . .
F4 F 0.3518(6) -0.3871(3) -0.1166(6) 0.224(3) Uani 1 1 d . . .
F5 F 0.2022(4) -0.4560(3) -0.1077(5) 0.199(3) Uani 1 1 d . . .
F6 F 0.3398(6) -0.4245(4) 0.0007(4) 0.227(4) Uani 1 1 d . . .
Fe1 Fe 0.34259(3) 0.22332(4) 0.23195(3) 0.03352(15) Uani 1 1 d . . .
N1 N 0.1241(2) 0.1003(2) -0.04578(16) 0.0380(5) Uani 1 1 d . . .
N2 N 0.0202(2) 0.1414(2) -0.11098(17) 0.0468(6) Uani 1 1 d . . .


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 C6 1.378(4) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 C7 1.500(5) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.430(3) . ?
C7 F4 1.223(6) . ?
C7 F5 1.225(5) . ?
C7 F6 1.271(7) . ?
C8 F3 1.292(6) . ?
C8 F1 1.296(5) . ?
C8 F2 1.310(5) . ?
C8 C9 1.491(5) . ?
C9 N2 1.327(4) . ?
C9 C10 1.392(5) . ?
C10 C11 1.369(4) . ?
C10 H10 0.9300 . ?
C11 N1 1.364(4) . ?
C11 C12 1.468(4) . ?
C12 C16 1.426(4) . ?
C12 C13 1.428(4) . ?
C12 Fe1 2.044(3) . ?
C13 C14 1.411(5) . ?
C13 Fe1 2.042(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.421(6) . ?
C14 Fe1 2.035(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.424(5) . ?
C15 Fe1 2.039(3) . ?
C15 H15 0.9300 . ?
C16 Fe1 2.043(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(5) . ?
C17 C21 1.407(5) . ?
C17 Fe1 2.046(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(5) . ?
C18 Fe1 2.043(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(6) . ?
C19 Fe1 2.031(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(6) . ?
C20 Fe1 2.030(3) . ?
C20 H20 0.9300 . ?
C21 Fe1 2.044(3) . ?
C21 H21 0.9300 . ?
N1 N2 1.361(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
C6 C1 C2 119.1(3) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 C7 119.5(3) . . ?
C2 C3 C7 119.8(3) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 N1 119.7(2) . . ?
C5 C6 N1 119.4(2) . . ?
F4 C7 F5 111.3(5) . . ?
F4 C7 F6 101.5(6) . . ?
F5 C7 F6 99.1(5) . . ?
F4 C7 C3 115.6(4) . . ?
F5 C7 C3 115.5(4) . . ?
F6 C7 C3 111.7(4) . . ?
F3 C8 F1 106.4(4) . . ?
F3 C8 F2 105.1(4) . . ?
F1 C8 F2 106.5(4) . . ?
F3 C8 C9 113.2(4) . . ?
F1 C8 C9 112.2(3) . . ?
F2 C8 C9 113.0(4) . . ?
N2 C9 C10 113.5(3) . . ?
N2 C9 C8 119.8(3) . . ?
C10 C9 C8 126.7(3) . . ?
C11 C10 C9 104.6(3) . . ?
C11 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N1 C11 C10 106.2(3) . . ?
N1 C11 C12 122.6(2) . . ?
C10 C11 C12 131.2(3) . . ?
C16 C12 C13 107.9(3) . . ?
C16 C12 C11 125.4(3) . . ?
C13 C12 C11 126.6(3) . . ?
C16 C12 Fe1 69.53(16) . . ?
C13 C12 Fe1 69.44(16) . . ?
C11 C12 Fe1 128.27(19) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 Fe1 69.48(19) . . ?
C12 C13 Fe1 69.64(16) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Fe1 C13 H13 126.4 . . ?
C13 C14 C15 108.5(3) . . ?
C13 C14 Fe1 70.01(17) . . ?
C15 C14 Fe1 69.72(19) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
Fe1 C14 H14 126.1 . . ?
C14 C15 C16 107.9(3) . . ?
C14 C15 Fe1 69.43(18) . . ?
C16 C15 Fe1 69.74(17) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe1 C15 H15 126.4 . . ?
C15 C16 C12 107.7(3) . . ?
C15 C16 Fe1 69.41(18) . . ?
C12 C16 Fe1 69.62(16) . . ?
C15 C16 H16 126.1 . . ?
C12 C16 H16 126.1 . . ?
Fe1 C16 H16 126.4 . . ?
C18 C17 C21 108.3(3) . . ?
C18 C17 Fe1 69.91(17) . . ?
C21 C17 Fe1 69.83(18) . . ?
C18 C17 H17 125.8 . . ?
C21 C17 H17 125.8 . . ?
Fe1 C17 H17 126.0 . . ?
C17 C18 C19 108.1(3) . . ?
C17 C18 Fe1 70.09(18) . . ?
C19 C18 Fe1 69.31(18) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Fe1 C18 H18 126.2 . . ?
C18 C19 C20 107.9(3) . . ?
C18 C19 Fe1 70.28(18) . . ?
C20 C19 Fe1 69.6(2) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe1 C19 H19 125.6 . . ?
C21 C20 C19 107.8(3) . . ?
C21 C20 Fe1 70.3(2) . . ?
C19 C20 Fe1 69.66(19) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe1 C20 H20 125.5 . . ?
C20 C21 C17 107.9(3) . . ?
C20 C21 Fe1 69.24(19) . . ?
C17 C21 Fe1 69.94(18) . . ?
C20 C21 H21 126.0 . . ?
C17 C21 H21 126.0 . . ?
Fe1 C21 H21 126.3 . . ?
C20 Fe1 C19 40.72(16) . . ?
C20 Fe1 C14 104.88(15) . . ?
C19 Fe1 C14 121.75(14) . . ?
C20 Fe1 C15 118.74(15) . . ?
C19 Fe1 C15 105.41(15) . . ?
C14 Fe1 C15 40.85(17) . . ?
C20 Fe1 C13 122.74(15) . . ?
C19 Fe1 C13 158.65(14) . . ?
C14 Fe1 C13 40.51(13) . . ?
C15 Fe1 C13 68.58(16) . . ?
C20 Fe1 C18 68.05(14) . . ?
C19 Fe1 C18 40.41(14) . . ?
C14 Fe1 C18 159.36(15) . . ?
C15 Fe1 C18 124.04(16) . . ?
C13 Fe1 C18 159.52(13) . . ?
C20 Fe1 C16 155.16(16) . . ?
C19 Fe1 C16 120.87(15) . . ?
C14 Fe1 C16 68.72(15) . . ?
C15 Fe1 C16 40.85(14) . . ?
C13 Fe1 C16 68.81(13) . . ?
C18 Fe1 C16 109.08(14) . . ?
C20 Fe1 C21 40.45(16) . . ?
C19 Fe1 C21 68.01(16) . . ?
C14 Fe1 C21 120.41(15) . . ?
C15 Fe1 C21 154.82(16) . . ?
C13 Fe1 C21 108.23(14) . . ?
C18 Fe1 C21 67.60(14) . . ?
C16 Fe1 C21 163.35(16) . . ?
C20 Fe1 C12 161.04(15) . . ?
C19 Fe1 C12 157.88(14) . . ?
C14 Fe1 C12 68.52(12) . . ?
C15 Fe1 C12 68.65(12) . . ?
C13 Fe1 C12 40.92(12) . . ?
C18 Fe1 C12 124.14(12) . . ?
C16 Fe1 C12 40.85(12) . . ?
C21 Fe1 C12 126.32(14) . . ?
C20 Fe1 C17 67.89(14) . . ?
C19 Fe1 C17 67.74(14) . . ?
C14 Fe1 C17 157.21(15) . . ?
C15 Fe1 C17 161.76(17) . . ?
C13 Fe1 C17 123.90(13) . . ?
C18 Fe1 C17 39.99(13) . . ?
C16 Fe1 C17 126.82(14) . . ?
C21 Fe1 C17 40.23(14) . . ?
C12 Fe1 C17 110.94(12) . . ?
N2 N1 C11 112.8(2) . . ?
N2 N1 C6 118.7(2) . . ?
C11 N1 C6 128.4(2) . . ?
C9 N2 N1 102.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(6) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C7 179.6(4) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C7 C3 C4 C5 -179.3(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
C2 C1 C6 N1 -179.3(3) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 N1 179.6(3) . . . . ?
C4 C3 C7 F4 -36.9(7) . . . . ?
C2 C3 C7 F4 142.6(6) . . . . ?
C4 C3 C7 F5 -169.3(5) . . . . ?
C2 C3 C7 F5 10.2(7) . . . . ?
C4 C3 C7 F6 78.5(6) . . . . ?
C2 C3 C7 F6 -102.1(6) . . . . ?
F3 C8 C9 N2 33.1(6) . . . . ?
F1 C8 C9 N2 153.5(4) . . . . ?
F2 C8 C9 N2 -86.1(5) . . . . ?
F3 C8 C9 C10 -147.5(5) . . . . ?
F1 C8 C9 C10 -27.1(6) . . . . ?
F2 C8 C9 C10 93.2(5) . . . . ?
N2 C9 C10 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 -179.4(4) . . . . ?
C9 C10 C11 N1 0.6(3) . . . . ?
C9 C10 C11 C12 -177.0(3) . . . . ?
N1 C11 C12 C16 127.9(3) . . . . ?
C10 C11 C12 C16 -54.8(5) . . . . ?
N1 C11 C12 C13 -49.6(4) . . . . ?
C10 C11 C12 C13 127.7(4) . . . . ?
N1 C11 C12 Fe1 -141.2(2) . . . . ?
C10 C11 C12 Fe1 36.0(5) . . . . ?
C16 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C14 177.8(3) . . . . ?
Fe1 C12 C13 C14 -59.1(2) . . . . ?
C16 C12 C13 Fe1 59.1(2) . . . . ?
C11 C12 C13 Fe1 -123.0(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
Fe1 C13 C14 C15 -59.3(2) . . . . ?
C12 C13 C14 Fe1 59.2(2) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
Fe1 C14 C15 C16 -59.3(2) . . . . ?
C13 C14 C15 Fe1 59.5(2) . . . . ?
C14 C15 C16 C12 -0.2(4) . . . . ?
Fe1 C15 C16 C12 -59.3(2) . . . . ?
C14 C15 C16 Fe1 59.1(2) . . . . ?
C13 C12 C16 C15 0.1(3) . . . . ?
C11 C12 C16 C15 -177.8(3) . . . . ?
Fe1 C12 C16 C15 59.2(2) . . . . ?
C13 C12 C16 Fe1 -59.0(2) . . . . ?
C11 C12 C16 Fe1 123.1(3) . . . . ?
C21 C17 C18 C19 0.4(4) . . . . ?
Fe1 C17 C18 C19 -59.1(2) . . . . ?
C21 C17 C18 Fe1 59.5(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
Fe1 C18 C19 C20 -59.7(2) . . . . ?
C17 C18 C19 Fe1 59.5(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
Fe1 C19 C20 C21 -60.3(2) . . . . ?
C18 C19 C20 Fe1 60.1(2) . . . . ?
C19 C20 C21 C17 0.4(4) . . . . ?
Fe1 C20 C21 C17 -59.5(2) . . . . ?
C19 C20 C21 Fe1 59.9(2) . . . . ?
C18 C17 C21 C20 -0.5(4) . . . . ?
Fe1 C17 C21 C20 59.0(2) . . . . ?
C18 C17 C21 Fe1 -59.5(2) . . . . ?
C21 C20 Fe1 C19 118.6(3) . . . . ?
C21 C20 Fe1 C14 -119.7(2) . . . . ?
C19 C20 Fe1 C14 121.7(2) . . . . ?
C21 C20 Fe1 C15 -161.4(2) . . . . ?
C19 C20 Fe1 C15 80.1(3) . . . . ?
C21 C20 Fe1 C13 -79.6(2) . . . . ?
C19 C20 Fe1 C13 161.9(2) . . . . ?
C21 C20 Fe1 C18 80.8(2) . . . . ?
C19 C20 Fe1 C18 -37.8(2) . . . . ?
C21 C20 Fe1 C16 169.0(3) . . . . ?
C19 C20 Fe1 C16 50.4(4) . . . . ?
C19 C20 Fe1 C21 -118.6(3) . . . . ?
C21 C20 Fe1 C12 -52.8(5) . . . . ?
C19 C20 Fe1 C12 -171.4(3) . . . . ?
C21 C20 Fe1 C17 37.5(2) . . . . ?
C19 C20 Fe1 C17 -81.1(2) . . . . ?
C18 C19 Fe1 C20 -118.7(3) . . . . ?
C18 C19 Fe1 C14 166.1(2) . . . . ?
C20 C19 Fe1 C14 -75.2(3) . . . . ?
C18 C19 Fe1 C15 124.9(2) . . . . ?
C20 C19 Fe1 C15 -116.4(2) . . . . ?
C18 C19 Fe1 C13 -164.7(3) . . . . ?
C20 C19 Fe1 C13 -46.0(5) . . . . ?
C20 C19 Fe1 C18 118.7(3) . . . . ?
C18 C19 Fe1 C16 83.4(2) . . . . ?
C20 C19 Fe1 C16 -157.8(2) . . . . ?
C18 C19 Fe1 C21 -80.8(2) . . . . ?
C20 C19 Fe1 C21 37.9(2) . . . . ?
C18 C19 Fe1 C12 53.8(4) . . . . ?
C20 C19 Fe1 C12 172.6(3) . . . . ?
C18 C19 Fe1 C17 -37.2(2) . . . . ?
C20 C19 Fe1 C17 81.5(2) . . . . ?
C13 C14 Fe1 C20 123.4(2) . . . . ?
C15 C14 Fe1 C20 -117.0(2) . . . . ?
C13 C14 Fe1 C19 164.1(2) . . . . ?
C15 C14 Fe1 C19 -76.2(2) . . . . ?
C13 C14 Fe1 C15 -119.6(3) . . . . ?
C15 C14 Fe1 C13 119.6(3) . . . . ?
C13 C14 Fe1 C18 -169.7(4) . . . . ?
C15 C14 Fe1 C18 -50.0(5) . . . . ?
C13 C14 Fe1 C16 -81.9(2) . . . . ?
C15 C14 Fe1 C16 37.8(2) . . . . ?
C13 C14 Fe1 C21 82.6(2) . . . . ?
C15 C14 Fe1 C21 -157.8(2) . . . . ?
C13 C14 Fe1 C12 -37.86(19) . . . . ?
C15 C14 Fe1 C12 81.8(2) . . . . ?
C13 C14 Fe1 C17 55.3(4) . . . . ?
C15 C14 Fe1 C17 174.9(3) . . . . ?
C14 C15 Fe1 C20 79.2(2) . . . . ?
C16 C15 Fe1 C20 -161.5(2) . . . . ?
C14 C15 Fe1 C19 121.0(2) . . . . ?
C16 C15 Fe1 C19 -119.7(2) . . . . ?
C16 C15 Fe1 C14 119.3(3) . . . . ?
C14 C15 Fe1 C13 -37.3(2) . . . . ?
C16 C15 Fe1 C13 81.9(2) . . . . ?
C14 C15 Fe1 C18 161.0(2) . . . . ?
C16 C15 Fe1 C18 -79.7(2) . . . . ?
C14 C15 Fe1 C16 -119.3(3) . . . . ?
C14 C15 Fe1 C21 50.1(4) . . . . ?
C16 C15 Fe1 C21 169.4(3) . . . . ?
C14 C15 Fe1 C12 -81.4(2) . . . . ?
C16 C15 Fe1 C12 37.8(2) . . . . ?
C14 C15 Fe1 C17 -173.7(4) . . . . ?
C16 C15 Fe1 C17 -54.4(5) . . . . ?
C14 C13 Fe1 C20 -73.6(3) . . . . ?
C12 C13 Fe1 C20 167.10(19) . . . . ?
C14 C13 Fe1 C19 -39.7(5) . . . . ?
C12 C13 Fe1 C19 -159.0(4) . . . . ?
C12 C13 Fe1 C14 -119.3(3) . . . . ?
C14 C13 Fe1 C15 37.6(2) . . . . ?
C12 C13 Fe1 C15 -81.7(2) . . . . ?
C14 C13 Fe1 C18 169.6(4) . . . . ?
C12 C13 Fe1 C18 50.3(5) . . . . ?
C14 C13 Fe1 C16 81.6(2) . . . . ?
C12 C13 Fe1 C16 -37.69(17) . . . . ?
C14 C13 Fe1 C21 -115.8(2) . . . . ?
C12 C13 Fe1 C21 124.90(19) . . . . ?
C14 C13 Fe1 C12 119.3(3) . . . . ?
C14 C13 Fe1 C17 -157.4(2) . . . . ?
C12 C13 Fe1 C17 83.2(2) . . . . ?
C17 C18 Fe1 C20 -81.3(2) . . . . ?
C19 C18 Fe1 C20 38.1(2) . . . . ?
C17 C18 Fe1 C19 -119.4(3) . . . . ?
C17 C18 Fe1 C14 -154.8(4) . . . . ?
C19 C18 Fe1 C14 -35.4(5) . . . . ?
C17 C18 Fe1 C15 168.0(2) . . . . ?
C19 C18 Fe1 C15 -72.6(3) . . . . ?
C17 C18 Fe1 C13 44.7(5) . . . . ?
C19 C18 Fe1 C13 164.1(4) . . . . ?
C17 C18 Fe1 C16 125.1(2) . . . . ?
C19 C18 Fe1 C16 -115.5(2) . . . . ?
C17 C18 Fe1 C21 -37.5(2) . . . . ?
C19 C18 Fe1 C21 81.9(2) . . . . ?
C17 C18 Fe1 C12 82.2(2) . . . . ?
C19 C18 Fe1 C12 -158.4(2) . . . . ?
C19 C18 Fe1 C17 119.4(3) . . . . ?
C15 C16 Fe1 C20 41.6(4) . . . . ?
C12 C16 Fe1 C20 160.7(3) . . . . ?
C15 C16 Fe1 C19 77.4(3) . . . . ?
C12 C16 Fe1 C19 -163.48(18) . . . . ?
C15 C16 Fe1 C14 -37.7(2) . . . . ?
C12 C16 Fe1 C14 81.4(2) . . . . ?
C12 C16 Fe1 C15 119.1(3) . . . . ?
C15 C16 Fe1 C13 -81.4(2) . . . . ?
C12 C16 Fe1 C13 37.76(17) . . . . ?
C15 C16 Fe1 C18 120.4(2) . . . . ?
C12 C16 Fe1 C18 -120.52(18) . . . . ?
C15 C16 Fe1 C21 -164.1(5) . . . . ?
C12 C16 Fe1 C21 -45.0(6) . . . . ?
C15 C16 Fe1 C12 -119.1(3) . . . . ?
C15 C16 Fe1 C17 161.5(2) . . . . ?
C12 C16 Fe1 C17 -79.4(2) . . . . ?
C17 C21 Fe1 C20 119.2(3) . . . . ?
C20 C21 Fe1 C19 -38.2(2) . . . . ?
C17 C21 Fe1 C19 81.1(2) . . . . ?
C20 C21 Fe1 C14 76.7(3) . . . . ?
C17 C21 Fe1 C14 -164.0(2) . . . . ?
C20 C21 Fe1 C15 41.1(5) . . . . ?
C17 C21 Fe1 C15 160.4(3) . . . . ?
C20 C21 Fe1 C13 119.4(2) . . . . ?
C17 C21 Fe1 C13 -121.3(2) . . . . ?
C20 C21 Fe1 C18 -82.0(2) . . . . ?
C17 C21 Fe1 C18 37.3(2) . . . . ?
C20 C21 Fe1 C16 -163.7(4) . . . . ?
C17 C21 Fe1 C16 -44.4(6) . . . . ?
C20 C21 Fe1 C12 161.3(2) . . . . ?
C17 C21 Fe1 C12 -79.5(2) . . . . ?
C20 C21 Fe1 C17 -119.2(3) . . . . ?
C16 C12 Fe1 C20 -154.7(4) . . . . ?
C13 C12 Fe1 C20 -35.3(5) . . . . ?
C11 C12 Fe1 C20 85.8(5) . . . . ?
C16 C12 Fe1 C19 40.4(4) . . . . ?
C13 C12 Fe1 C19 159.7(3) . . . . ?
C11 C12 Fe1 C19 -79.2(4) . . . . ?
C16 C12 Fe1 C14 -81.9(2) . . . . ?
C13 C12 Fe1 C14 37.5(2) . . . . ?
C11 C12 Fe1 C14 158.5(3) . . . . ?
C16 C12 Fe1 C15 -37.8(2) . . . . ?
C13 C12 Fe1 C15 81.5(2) . . . . ?
C11 C12 Fe1 C15 -157.4(3) . . . . ?
C16 C12 Fe1 C13 -119.4(3) . . . . ?
C11 C12 Fe1 C13 121.1(3) . . . . ?
C16 C12 Fe1 C18 79.6(2) . . . . ?
C13 C12 Fe1 C18 -161.03(19) . . . . ?
C11 C12 Fe1 C18 -40.0(3) . . . . ?
C13 C12 Fe1 C16 119.4(3) . . . . ?
C11 C12 Fe1 C16 -119.6(3) . . . . ?
C16 C12 Fe1 C21 165.4(2) . . . . ?
C13 C12 Fe1 C21 -75.2(2) . . . . ?
C11 C12 Fe1 C21 45.9(3) . . . . ?
C16 C12 Fe1 C17 122.6(2) . . . . ?
C13 C12 Fe1 C17 -118.1(2) . . . . ?
C11 C12 Fe1 C17 3.0(3) . . . . ?
C18 C17 Fe1 C20 81.7(2) . . . . ?
C21 C17 Fe1 C20 -37.7(2) . . . . ?
C18 C17 Fe1 C19 37.6(2) . . . . ?
C21 C17 Fe1 C19 -81.8(2) . . . . ?
C18 C17 Fe1 C14 157.2(3) . . . . ?
C21 C17 Fe1 C14 37.8(4) . . . . ?
C18 C17 Fe1 C15 -33.4(5) . . . . ?
C21 C17 Fe1 C15 -152.9(4) . . . . ?
C18 C17 Fe1 C13 -162.76(19) . . . . ?
C21 C17 Fe1 C13 77.8(3) . . . . ?
C21 C17 Fe1 C18 -119.4(3) . . . . ?
C18 C17 Fe1 C16 -75.1(2) . . . . ?
C21 C17 Fe1 C16 165.5(2) . . . . ?
C18 C17 Fe1 C21 119.4(3) . . . . ?
C18 C17 Fe1 C12 -118.6(2) . . . . ?
C21 C17 Fe1 C12 122.0(2) . . . . ?
C10 C11 N1 N2 -1.0(3) . . . . ?
C12 C11 N1 N2 176.9(2) . . . . ?
C10 C11 N1 C6 175.2(3) . . . . ?
C12 C11 N1 C6 -7.0(4) . . . . ?
C1 C6 N1 N2 -47.0(4) . . . . ?
C5 C6 N1 N2 132.3(3) . . . . ?
C1 C6 N1 C11 137.1(3) . . . . ?
C5 C6 N1 C11 -43.7(4) . . . . ?
C10 C9 N2 N1 -0.5(4) . . . . ?
C8 C9 N2 N1 178.9(3) . . . . ?
C11 N1 N2 C9 0.9(3) . . . . ?
C6 N1 N2 C9 -175.7(3) . . . . ?

_vrf_EXPT010_shelxl              
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PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing
RESPONSE: Color of the crystal is yellow.
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_publcif_funding_html            
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_vrf_PLAT213_shelxl              
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PROBLEM: Atom F4              has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The high variation in ADP max/min ratio of atom F4,F5 and F6 caused by
 large amount of disorder or due to thermal motion. We have tried to resolve
 this disorder by assigning alternative positions, but atom continues to have
 high ADP max/min ratio.
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