# 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_fcdipyyi_140421
_database_code_depnum_ccdc_archive 'CCDC 2271884'
loop_
_audit_author_name
_audit_author_address
'Saurav Chatterjee'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        'FCDIPY MICHAEL'
_chemical_formula_moiety         'C33 H27 Fe N3 O3'
_chemical_formula_sum            'C33 H27 Fe N3 O3'
_chemical_formula_weight         569.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H54 N6 O6 Fe2'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2175(2)
_cell_length_b                   11.1208(2)
_cell_length_c                   15.2268(4)
_cell_angle_alpha                85.408(2)
_cell_angle_beta                 84.307(2)
_cell_angle_gamma                74.931(2)
_cell_volume                     1497.34(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11936
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.7030
_cell_measurement_theta_min      1.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_preparation       'SLOW EVAPORATION'
_exptl_crystal_recrystallization_method 'SLOW EVAPORATION'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22831
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.020
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  39.00   0.50   15.00    --   10.00  57.00 -90.00   74
  2  ω     54.00  99.00   0.50   15.00    --   10.00  38.00-120.00   90
  3  ω     70.00  99.00   0.50   15.00    --   10.00  82.00 -30.00   58
  4  ω    -17.00  12.00   0.50   15.00    --   10.00  82.00  90.00   58
  5  ω     -4.00  91.00   0.50   15.00    --   10.00  82.00-180.00  190
  6  ω    -79.00  31.00   0.50   15.00    --   10.00 -77.00   0.00  220
  7  ω    -16.00  99.00   0.50   15.00    --   10.00  82.00 -90.00  230
  8  ω     61.00  87.00   0.50   15.00    --   10.00  57.00 -90.00   52
  9  ω    -73.00 -48.00   0.50   15.00    --   10.00 -57.00 -60.00   50
 10  ω     -8.00  32.00   0.50   15.00    --   10.00 -57.00 -60.00   80
 11  ω     -5.00  21.00   0.50   15.00    --   10.00  38.00-120.00   52
 12  ω    -16.00  16.00   0.50   15.00    --  -10.20 -82.00 -90.00   64
 13  ω    -23.00   4.00   0.50   15.00    --  -10.20 -82.00-120.00   54
 14  ω    -96.00  10.00   0.50   15.00    --  -10.20 -82.00  60.00  212
 15  ω    -95.00   3.00   0.50   15.00    --  -10.20 -57.00  60.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258958000
_diffrn_orient_matrix_UB_12      -0.0123621000
_diffrn_orient_matrix_UB_13      0.0429507000
_diffrn_orient_matrix_UB_21      -0.0154643000
_diffrn_orient_matrix_UB_22      -0.0594579000
_diffrn_orient_matrix_UB_23      0.0022586000
_diffrn_orient_matrix_UB_31      0.0740504000
_diffrn_orient_matrix_UB_32      -0.0262464000
_diffrn_orient_matrix_UB_33      -0.0186717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          NA
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4905
_reflns_number_total             6232
_reflns_odcompleteness_completeness 99.23
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.1093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          NA
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C008(H008), C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00L(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.99965(3) 0.12981(2) 0.82113(2) 0.04565(10) Uani 1 1 d . . . . .
O002 O 0.47674(14) 0.38974(12) 0.66951(8) 0.0614(4) Uani 1 1 d . . . . .
O003 O 0.79233(16) 0.60716(12) 0.80645(9) 0.0672(4) Uani 1 1 d . . . . .
O004 O 0.76935(18) 0.06609(13) 0.54493(9) 0.0730(4) Uani 1 1 d . . . . .
N005 N 0.40964(17) 0.38204(14) 0.90132(10) 0.0555(4) Uani 1 1 d . . . . .
N006 N 1.02092(19) 0.52934(14) 0.61196(10) 0.0575(4) Uani 1 1 d . . . . .
C007 C 0.64830(17) 0.27772(14) 0.77458(10) 0.0376(4) Uani 1 1 d . . . . .
H007 H 0.625739 0.229873 0.828767 0.045 Uiso 1 1 calc R U . . .
C008 C 0.74384(18) 0.36698(14) 0.79816(10) 0.0393(4) Uani 1 1 d . . . . .
H008 H 0.677618 0.428035 0.836991 0.047 Uiso 1 1 calc R U . . .
C009 C 0.87644(19) 0.30032(15) 0.84912(11) 0.0420(4) Uani 1 1 d . . . . .
N00A N 0.52922(18) -0.11256(15) 0.64524(12) 0.0621(4) Uani 1 1 d . . . . .
C00B C 0.38658(18) 0.42535(15) 0.81790(11) 0.0422(4) Uani 1 1 d . . . . .
C00C C 0.72514(18) 0.18412(15) 0.70363(10) 0.0400(4) Uani 1 1 d . . . . .
H00C H 0.746001 0.232613 0.649418 0.048 Uiso 1 1 calc R U . . .
C00D C 0.87359(18) 0.09839(15) 0.72872(11) 0.0426(4) Uani 1 1 d . . . . .
C00E C 0.50069(18) 0.36415(15) 0.74685(11) 0.0430(4) Uani 1 1 d . . . . .
C00F C 0.83704(19) 0.55523(15) 0.73846(12) 0.0453(4) Uani 1 1 d . . . . .
C00G C 0.62705(19) -0.07850(15) 0.58423(11) 0.0449(4) Uani 1 1 d . . . . .
C00H C 0.62210(19) 0.10367(16) 0.68195(11) 0.0450(4) Uani 1 1 d . . . . .
H00A H 0.613798 0.044451 0.731352 0.054 Uiso 1 1 calc R U . . .
H00B H 0.522087 0.156828 0.674084 0.054 Uiso 1 1 calc R U . . .
C00I C 0.93866(19) 0.60751(15) 0.67088(11) 0.0429(4) Uani 1 1 d . . . . .
C00J C 0.6805(2) 0.03355(15) 0.59942(11) 0.0457(4) Uani 1 1 d . . . . .
C00K C 1.0307(2) 0.30209(17) 0.82812(13) 0.0538(5) Uani 1 1 d . . . . .
H00K H 1.066465 0.350070 0.782363 0.065 Uiso 1 1 calc R U . . .
C00L C 0.7929(2) 0.44069(15) 0.71651(11) 0.0470(4) Uani 1 1 d . . . . .
H00D H 0.877801 0.386868 0.684129 0.056 Uiso 1 1 calc R U . . .
H00E H 0.710868 0.465471 0.678230 0.056 Uiso 1 1 calc R U . . .
C00M C 0.8945(2) -0.00001(16) 0.79587(12) 0.0515(4) Uani 1 1 d . . . . .
H00M H 0.818020 -0.024078 0.831744 0.062 Uiso 1 1 calc R U . . .
C00N C 1.0203(2) 0.10076(18) 0.69023(13) 0.0547(5) Uani 1 1 d . . . . .
H00N H 1.041368 0.154908 0.643818 0.066 Uiso 1 1 calc R U . . .
C00O C 0.8742(2) 0.21687(16) 0.92506(11) 0.0493(4) Uani 1 1 d . . . . .
H00O H 0.788457 0.198952 0.954734 0.059 Uiso 1 1 calc R U . . .
C00P C 0.9440(2) 0.72945(16) 0.67294(13) 0.0548(5) Uani 1 1 d . . . . .
H00P H 0.884827 0.780376 0.715430 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.2656(2) 0.52169(17) 0.79592(13) 0.0543(5) Uani 1 1 d . . . . .
H00Q H 0.254139 0.550246 0.737291 0.065 Uiso 1 1 calc R U . . .
C00R C 0.6823(2) -0.14355(18) 0.50955(12) 0.0605(5) Uani 1 1 d . . . . .
H00R H 0.749320 -0.116182 0.467961 0.073 Uiso 1 1 calc R U . . .
C00S C 1.0384(2) 0.77502(19) 0.61108(14) 0.0663(6) Uani 1 1 d . . . . .
H00S H 1.042915 0.857681 0.610242 0.080 Uiso 1 1 calc R U . . .
C00T C 1.1253(3) 0.6964(2) 0.55096(14) 0.0676(6) Uani 1 1 d . . . . .
H00T H 1.191472 0.724260 0.509010 0.081 Uiso 1 1 calc R U . . .
C00U C 1.1194(2) 0.21897(19) 0.88838(15) 0.0641(5) Uani 1 1 d . . . . .
H00U H 1.223639 0.202146 0.888715 0.077 Uiso 1 1 calc R U . . .
C00V C 1.0238(2) 0.16579(19) 0.94787(13) 0.0625(5) Uani 1 1 d . . . . .
H00V H 1.053621 0.107353 0.994065 0.075 Uiso 1 1 calc R U . . .
C00W C 0.1827(2) 0.5311(2) 0.94766(15) 0.0655(6) Uani 1 1 d . . . . .
H00W H 0.114212 0.565076 0.993767 0.079 Uiso 1 1 calc R U . . .
C00X C 1.1288(2) 0.0075(2) 0.73400(15) 0.0679(6) Uani 1 1 d . . . . .
H00X H 1.232840 -0.009439 0.722007 0.082 Uiso 1 1 calc R U . . .
C00Y C 0.1618(2) 0.57503(19) 0.86256(16) 0.0674(6) Uani 1 1 d . . . . .
H00Y H 0.078796 0.639896 0.849528 0.081 Uiso 1 1 calc R U . . .
C00Z C 1.0513(2) -0.05527(18) 0.79897(15) 0.0639(5) Uani 1 1 d . . . . .
H00Z H 1.095160 -0.121292 0.837183 0.077 Uiso 1 1 calc R U . . .
C010 C 0.3068(2) 0.4361(2) 0.96390(13) 0.0666(6) Uani 1 1 d . . . . .
H010 H 0.320411 0.407184 1.022296 0.080 Uiso 1 1 calc R U . . .
C011 C 0.6377(3) -0.2488(2) 0.49708(16) 0.0769(7) Uani 1 1 d . . . . .
H011 H 0.674236 -0.294315 0.447372 0.092 Uiso 1 1 calc R U . . .
C012 C 1.1135(3) 0.5753(2) 0.55337(13) 0.0693(6) Uani 1 1 d . . . . .
H012 H 1.173198 0.522601 0.512039 0.083 Uiso 1 1 calc R U . . .
C013 C 0.5387(3) -0.2850(2) 0.55907(19) 0.0831(7) Uani 1 1 d . . . . .
H013 H 0.506567 -0.356209 0.552728 0.100 Uiso 1 1 calc R U . . .
C014 C 0.4872(3) -0.2152(2) 0.63088(18) 0.0852(7) Uani 1 1 d . . . . .
H014 H 0.418606 -0.240635 0.672393 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C009 1.9952(16) . ?
Fe01 C00D 2.0164(17) . ?
Fe01 C00K 2.0220(17) . ?
Fe01 C00M 2.0156(18) . ?
Fe01 C00N 2.0271(19) . ?
Fe01 C00O 2.0198(18) . ?
Fe01 C00U 2.051(2) . ?
Fe01 C00V 2.047(2) . ?
Fe01 C00X 2.040(2) . ?
Fe01 C00Z 2.0363(19) . ?
O002 C00E 1.2173(19) . ?
O003 C00F 1.209(2) . ?
O004 C00J 1.2087(19) . ?
N005 C00B 1.339(2) . ?
N005 C010 1.336(2) . ?
N006 C00I 1.335(2) . ?
N006 C012 1.338(2) . ?
C007 H007 0.9800 . ?
C007 C008 1.570(2) . ?
C007 C00C 1.548(2) . ?
C007 C00E 1.524(2) . ?
C008 H008 0.9800 . ?
C008 C009 1.507(2) . ?
C008 C00L 1.530(2) . ?
C009 C00K 1.431(2) . ?
C009 C00O 1.426(2) . ?
N00A C00G 1.332(2) . ?
N00A C014 1.337(3) . ?
C00B C00E 1.503(2) . ?
C00B C00Q 1.378(2) . ?
C00C H00C 0.9800 . ?
C00C C00D 1.515(2) . ?
C00C C00H 1.537(2) . ?
C00D C00M 1.425(2) . ?
C00D C00N 1.426(2) . ?
C00F C00I 1.507(2) . ?
C00F C00L 1.505(2) . ?
C00G C00J 1.496(2) . ?
C00G C00R 1.379(2) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H C00J 1.511(2) . ?
C00I C00P 1.373(2) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.409(3) . ?
C00L H00D 0.9700 . ?
C00L H00E 0.9700 . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.420(3) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.415(3) . ?
C00O H00O 0.9300 . ?
C00O C00V 1.415(3) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.375(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.381(3) . ?
C00R H00R 0.9300 . ?
C00R C011 1.370(3) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.365(3) . ?
C00T H00T 0.9300 . ?
C00T C012 1.376(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.405(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.362(3) . ?
C00W C010 1.368(3) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.409(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C013 1.358(3) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C014 1.366(3) . ?
C014 H014 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
C009 Fe01 C00D 97.55(7) . . ?
C009 Fe01 C00K 41.74(7) . . ?
C009 Fe01 C00M 119.13(7) . . ?
C009 Fe01 C00N 112.85(7) . . ?
C009 Fe01 C00O 41.59(7) . . ?
C009 Fe01 C00U 69.47(7) . . ?
C009 Fe01 C00V 69.67(7) . . ?
C009 Fe01 C00X 150.91(8) . . ?
C009 Fe01 C00Z 159.62(8) . . ?
C00D Fe01 C00K 119.83(7) . . ?
C00D Fe01 C00N 41.29(7) . . ?
C00D Fe01 C00O 112.87(7) . . ?
C00D Fe01 C00U 159.84(8) . . ?
C00D Fe01 C00V 150.94(8) . . ?
C00D Fe01 C00X 69.54(8) . . ?
C00D Fe01 C00Z 69.58(7) . . ?
C00K Fe01 C00N 105.11(8) . . ?
C00K Fe01 C00U 40.46(8) . . ?
C00K Fe01 C00V 68.25(8) . . ?
C00K Fe01 C00X 121.50(9) . . ?
C00K Fe01 C00Z 158.57(8) . . ?
C00M Fe01 C00D 41.39(7) . . ?
C00M Fe01 C00K 157.59(8) . . ?
C00M Fe01 C00N 68.72(8) . . ?
C00M Fe01 C00O 104.45(7) . . ?
C00M Fe01 C00U 158.61(8) . . ?
C00M Fe01 C00V 121.41(8) . . ?
C00M Fe01 C00X 68.70(8) . . ?
C00M Fe01 C00Z 41.03(8) . . ?
C00N Fe01 C00U 128.32(8) . . ?
C00N Fe01 C00V 167.68(8) . . ?
C00N Fe01 C00X 40.73(8) . . ?
C00N Fe01 C00Z 68.35(8) . . ?
C00O Fe01 C00K 68.87(7) . . ?
C00O Fe01 C00N 148.19(8) . . ?
C00O Fe01 C00U 68.11(8) . . ?
C00O Fe01 C00V 40.71(7) . . ?
C00O Fe01 C00X 167.38(8) . . ?
C00O Fe01 C00Z 127.65(8) . . ?
C00V Fe01 C00U 40.10(8) . . ?
C00X Fe01 C00U 114.24(9) . . ?
C00X Fe01 C00V 133.01(9) . . ?
C00Z Fe01 C00U 126.98(8) . . ?
C00Z Fe01 C00V 113.82(8) . . ?
C00Z Fe01 C00X 40.43(8) . . ?
C010 N005 C00B 116.45(16) . . ?
C00I N006 C012 116.38(16) . . ?
C008 C007 H007 108.0 . . ?
C00C C007 H007 108.0 . . ?
C00C C007 C008 115.28(12) . . ?
C00E C007 H007 108.0 . . ?
C00E C007 C008 104.97(12) . . ?
C00E C007 C00C 112.29(13) . . ?
C007 C008 H008 106.7 . . ?
C009 C008 C007 112.80(13) . . ?
C009 C008 H008 106.7 . . ?
C009 C008 C00L 111.31(13) . . ?
C00L C008 C007 112.07(13) . . ?
C00L C008 H008 106.7 . . ?
C008 C009 Fe01 121.81(11) . . ?
C00K C009 Fe01 70.13(10) . . ?
C00K C009 C008 127.02(15) . . ?
C00O C009 Fe01 70.13(10) . . ?
C00O C009 C008 126.62(15) . . ?
C00O C009 C00K 106.26(15) . . ?
C00G N00A C014 116.32(18) . . ?
N005 C00B C00E 116.87(15) . . ?
N005 C00B C00Q 123.01(17) . . ?
C00Q C00B C00E 120.12(16) . . ?
C007 C00C H00C 107.5 . . ?
C00D C00C C007 113.46(13) . . ?
C00D C00C H00C 107.5 . . ?
C00D C00C C00H 108.50(13) . . ?
C00H C00C C007 111.99(12) . . ?
C00H C00C H00C 107.5 . . ?
C00C C00D Fe01 125.40(11) . . ?
C00M C00D Fe01 69.27(10) . . ?
C00M C00D C00C 126.87(15) . . ?
C00M C00D C00N 106.35(16) . . ?
C00N C00D Fe01 69.76(10) . . ?
C00N C00D C00C 126.78(15) . . ?
O002 C00E C007 122.00(15) . . ?
O002 C00E C00B 119.66(15) . . ?
C00B C00E C007 118.22(14) . . ?
O003 C00F C00I 119.54(15) . . ?
O003 C00F C00L 122.87(15) . . ?
C00L C00F C00I 117.57(15) . . ?
N00A C00G C00J 117.88(15) . . ?
N00A C00G C00R 122.71(17) . . ?
C00R C00G C00J 119.39(16) . . ?
C00C C00H H00A 109.2 . . ?
C00C C00H H00B 109.2 . . ?
H00A C00H H00B 107.9 . . ?
C00J C00H C00C 112.27(13) . . ?
C00J C00H H00A 109.2 . . ?
C00J C00H H00B 109.1 . . ?
N006 C00I C00F 116.58(14) . . ?
N006 C00I C00P 123.63(16) . . ?
C00P C00I C00F 119.79(16) . . ?
O004 C00J C00G 119.00(15) . . ?
O004 C00J C00H 121.53(15) . . ?
C00G C00J C00H 119.47(14) . . ?
Fe01 C00K H00K 126.8 . . ?
C009 C00K Fe01 68.13(9) . . ?
C009 C00K H00K 125.7 . . ?
C00U C00K Fe01 70.88(11) . . ?
C00U C00K C009 108.57(16) . . ?
C00U C00K H00K 125.7 . . ?
C008 C00L H00D 108.9 . . ?
C008 C00L H00E 108.9 . . ?
C00F C00L C008 113.26(14) . . ?
C00F C00L H00D 108.9 . . ?
C00F C00L H00E 108.9 . . ?
H00D C00L H00E 107.7 . . ?
Fe01 C00M H00M 126.3 . . ?
C00D C00M Fe01 69.34(10) . . ?
C00D C00M H00M 125.6 . . ?
C00Z C00M Fe01 70.27(11) . . ?
C00Z C00M C00D 108.74(17) . . ?
C00Z C00M H00M 125.6 . . ?
Fe01 C00N H00N 127.0 . . ?
C00D C00N Fe01 68.95(10) . . ?
C00D C00N H00N 125.5 . . ?
C00X C00N Fe01 70.13(11) . . ?
C00X C00N C00D 109.03(17) . . ?
C00X C00N H00N 125.5 . . ?
Fe01 C00O H00O 127.0 . . ?
C009 C00O Fe01 68.28(9) . . ?
C009 C00O H00O 125.6 . . ?
C00V C00O Fe01 70.67(11) . . ?
C00V C00O C009 108.78(17) . . ?
C00V C00O H00O 125.6 . . ?
C00I C00P H00P 120.6 . . ?
C00I C00P C00S 118.85(19) . . ?
C00S C00P H00P 120.6 . . ?
C00B C00Q H00Q 120.6 . . ?
C00B C00Q C00Y 118.76(19) . . ?
C00Y C00Q H00Q 120.6 . . ?
C00G C00R H00R 120.2 . . ?
C011 C00R C00G 119.5(2) . . ?
C011 C00R H00R 120.2 . . ?
C00P C00S H00S 120.7 . . ?
C00T C00S C00P 118.63(18) . . ?
C00T C00S H00S 120.7 . . ?
C00S C00T H00T 120.5 . . ?
C00S C00T C012 118.97(19) . . ?
C012 C00T H00T 120.5 . . ?
Fe01 C00U H00U 127.4 . . ?
C00K C00U Fe01 68.66(11) . . ?
C00K C00U H00U 125.8 . . ?
C00V C00U Fe01 69.79(11) . . ?
C00V C00U C00K 108.44(17) . . ?
C00V C00U H00U 125.8 . . ?
Fe01 C00V H00V 126.8 . . ?
C00O C00V Fe01 68.62(10) . . ?
C00O C00V H00V 126.0 . . ?
C00U C00V Fe01 70.11(12) . . ?
C00U C00V C00O 107.90(17) . . ?
C00U C00V H00V 126.0 . . ?
C00Y C00W H00W 120.7 . . ?
C00Y C00W C010 118.60(19) . . ?
C010 C00W H00W 120.7 . . ?
Fe01 C00X H00X 126.7 . . ?
C00N C00X Fe01 69.14(11) . . ?
C00N C00X H00X 126.1 . . ?
C00Z C00X Fe01 69.64(11) . . ?
C00Z C00X C00N 107.87(17) . . ?
C00Z C00X H00X 126.1 . . ?
C00Q C00Y H00Y 120.5 . . ?
C00W C00Y C00Q 118.94(19) . . ?
C00W C00Y H00Y 120.5 . . ?
Fe01 C00Z H00Z 126.9 . . ?
C00M C00Z Fe01 68.70(10) . . ?
C00M C00Z H00Z 126.0 . . ?
C00X C00Z Fe01 69.93(11) . . ?
C00X C00Z C00M 108.01(18) . . ?
C00X C00Z H00Z 126.0 . . ?
N005 C010 C00W 124.2(2) . . ?
N005 C010 H010 117.9 . . ?
C00W C010 H010 117.9 . . ?
C00R C011 H011 120.8 . . ?
C013 C011 C00R 118.4(2) . . ?
C013 C011 H011 120.8 . . ?
N006 C012 C00T 123.5(2) . . ?
N006 C012 H012 118.2 . . ?
C00T C012 H012 118.2 . . ?
C011 C013 H013 120.5 . . ?
C011 C013 C014 119.0(2) . . ?
C014 C013 H013 120.5 . . ?
N00A C014 C013 124.1(2) . . ?
N00A C014 H014 117.9 . . ?
C013 C014 H014 117.9 . . ?

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
Fe01 C009 C00K C00U -59.52(13) . . . . ?
Fe01 C009 C00O C00V 59.22(13) . . . . ?
Fe01 C00D C00M C00Z -59.40(13) . . . . ?
Fe01 C00D C00N C00X 58.81(13) . . . . ?
Fe01 C00K C00U C00V -58.58(14) . . . . ?
Fe01 C00M C00Z C00X -59.07(14) . . . . ?
Fe01 C00N C00X C00Z 59.07(14) . . . . ?
Fe01 C00O C00V C00U 59.31(14) . . . . ?
Fe01 C00U C00V C00O -58.38(13) . . . . ?
Fe01 C00X C00Z C00M 58.31(13) . . . . ?
O003 C00F C00I N006 159.81(17) . . . . ?
O003 C00F C00I C00P -19.5(3) . . . . ?
O003 C00F C00L C008 -23.5(2) . . . . ?
N005 C00B C00E O002 171.67(16) . . . . ?
N005 C00B C00E C007 -12.2(2) . . . . ?
N005 C00B C00Q C00Y -1.1(3) . . . . ?
N006 C00I C00P C00S 0.3(3) . . . . ?
C007 C008 C009 Fe01 39.21(17) . . . . ?
C007 C008 C009 C00K 127.31(17) . . . . ?
C007 C008 C009 C00O -48.7(2) . . . . ?
C007 C008 C00L C00F 160.49(14) . . . . ?
C007 C00C C00D Fe01 -19.26(19) . . . . ?
C007 C00C C00D C00M 70.2(2) . . . . ?
C007 C00C C00D C00N -109.33(18) . . . . ?
C007 C00C C00H C00J 167.04(14) . . . . ?
C008 C007 C00C C00D 58.86(17) . . . . ?
C008 C007 C00C C00H -177.90(13) . . . . ?
C008 C007 C00E O002 99.61(18) . . . . ?
C008 C007 C00E C00B -76.38(16) . . . . ?
C008 C009 C00K Fe01 -115.43(17) . . . . ?
C008 C009 C00K C00U -174.96(16) . . . . ?
C008 C009 C00O Fe01 115.45(16) . . . . ?
C008 C009 C00O C00V 174.67(16) . . . . ?
C009 C008 C00L C00F -72.14(18) . . . . ?
C009 C00K C00U Fe01 57.83(12) . . . . ?
C009 C00K C00U C00V -0.7(2) . . . . ?
C009 C00O C00V Fe01 -57.76(12) . . . . ?
C009 C00O C00V C00U 1.6(2) . . . . ?
N00A C00G C00J O004 179.97(17) . . . . ?
N00A C00G C00J C00H -0.3(2) . . . . ?
N00A C00G C00R C011 -1.0(3) . . . . ?
C00B N005 C010 C00W -0.3(3) . . . . ?
C00B C00Q C00Y C00W 0.3(3) . . . . ?
C00C C007 C008 C009 -70.76(17) . . . . ?
C00C C007 C008 C00L 55.80(18) . . . . ?
C00C C007 C00E O002 -26.4(2) . . . . ?
C00C C007 C00E C00B 157.65(13) . . . . ?
C00C C00D C00M Fe01 -119.36(16) . . . . ?
C00C C00D C00M C00Z -178.77(16) . . . . ?
C00C C00D C00N Fe01 119.68(16) . . . . ?
C00C C00D C00N C00X 178.48(16) . . . . ?
C00C C00H C00J O004 -20.3(2) . . . . ?
C00C C00H C00J C00G 159.97(15) . . . . ?
C00D C00C C00H C00J -66.95(17) . . . . ?
C00D C00M C00Z Fe01 58.83(12) . . . . ?
C00D C00M C00Z C00X -0.2(2) . . . . ?
C00D C00N C00X Fe01 -58.09(13) . . . . ?
C00D C00N C00X C00Z 1.0(2) . . . . ?
C00E C007 C008 C009 165.15(13) . . . . ?
C00E C007 C008 C00L -68.29(16) . . . . ?
C00E C007 C00C C00D 179.01(13) . . . . ?
C00E C007 C00C C00H -57.75(17) . . . . ?
C00E C00B C00Q C00Y 179.24(16) . . . . ?
C00F C00I C00P C00S 179.49(16) . . . . ?
C00G N00A C014 C013 0.3(4) . . . . ?
C00G C00R C011 C013 0.5(3) . . . . ?
C00H C00C C00D Fe01 -144.40(12) . . . . ?
C00H C00C C00D C00M -55.0(2) . . . . ?
C00H C00C C00D C00N 125.53(17) . . . . ?
C00I N006 C012 C00T -0.8(3) . . . . ?
C00I C00F C00L C008 157.88(15) . . . . ?
C00I C00P C00S C00T -1.2(3) . . . . ?
C00J C00G C00R C011 177.65(17) . . . . ?
C00K C009 C00O Fe01 -61.19(12) . . . . ?
C00K C009 C00O C00V -2.0(2) . . . . ?
C00K C00U C00V Fe01 57.89(14) . . . . ?
C00K C00U C00V C00O -0.5(2) . . . . ?
C00L C008 C009 Fe01 -87.76(15) . . . . ?
C00L C008 C009 C00K 0.3(2) . . . . ?
C00L C008 C009 C00O -175.62(15) . . . . ?
C00L C00F C00I N006 -21.5(2) . . . . ?
C00L C00F C00I C00P 159.16(16) . . . . ?
C00M C00D C00N Fe01 -59.91(11) . . . . ?
C00M C00D C00N C00X -1.1(2) . . . . ?
C00N C00D C00M Fe01 60.23(12) . . . . ?
C00N C00D C00M C00Z 0.8(2) . . . . ?
C00N C00X C00Z Fe01 -58.76(14) . . . . ?
C00N C00X C00Z C00M -0.5(2) . . . . ?
C00O C009 C00K Fe01 61.19(11) . . . . ?
C00O C009 C00K C00U 1.7(2) . . . . ?
C00P C00S C00T C012 1.1(3) . . . . ?
C00Q C00B C00E O002 -8.6(2) . . . . ?
C00Q C00B C00E C007 167.46(15) . . . . ?
C00R C00G C00J O004 1.3(3) . . . . ?
C00R C00G C00J C00H -178.99(16) . . . . ?
C00R C011 C013 C014 0.3(3) . . . . ?
C00S C00T C012 N006 -0.1(3) . . . . ?
C00Y C00W C010 N005 -0.4(3) . . . . ?
C010 N005 C00B C00E -179.29(16) . . . . ?
C010 N005 C00B C00Q 1.0(3) . . . . ?
C010 C00W C00Y C00Q 0.4(3) . . . . ?
C011 C013 C014 N00A -0.7(4) . . . . ?
C012 N006 C00I C00F -178.51(16) . . . . ?
C012 N006 C00I C00P 0.8(3) . . . . ?
C014 N00A C00G C00J -178.09(18) . . . . ?
C014 N00A C00G C00R 0.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 218.7 51.4 '1.25 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id 'FCDIPY MICHAEL'
_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 1.620
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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_scfcdipyy33rd_221221
_database_code_depnum_ccdc_archive 'CCDC 2271885'
loop_
_audit_author_name
_audit_author_address
'Saurav Chatterjee'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        FCDIPYY3
_chemical_formula_moiety         'C33 H27 Fe N3 O3'
_chemical_formula_sum            'C33 H27 Fe N3 O3'
_chemical_formula_weight         569.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H27 N3 O3 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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0215(3)
_cell_length_b                   25.4733(6)
_cell_length_c                   11.4967(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.865(3)
_cell_angle_gamma                90
_cell_volume                     3445.38(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11681
_cell_measurement_temperature    278
_cell_measurement_theta_max      26.7740
_cell_measurement_theta_min      1.8950
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       'SLOW EVAPORATION'
_exptl_crystal_recrystallization_method 'SLOW EVAPORATION'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.126
_diffrn_reflns_theta_min         1.599
_diffrn_ambient_temperature      278
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  15.00   0.50   86.59    --   10.00  19.00 120.00  140
  2  ω    -18.00  35.00   0.50   86.59    --   10.00  57.00 -90.00  106
  3  ω    -78.00  35.00   0.50   86.59    --   10.00 -77.00 -90.00  226
  4  ω    -65.00  15.00   0.50   86.59    --  -10.20 -82.00  90.00  160
  5  ω    -56.00  17.00   0.50   86.59    --  -10.20 -82.00 150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017373000
_diffrn_orient_matrix_UB_12      -0.0277446000
_diffrn_orient_matrix_UB_13      -0.0054625000
_diffrn_orient_matrix_UB_21      0.0598160000
_diffrn_orient_matrix_UB_22      -0.0005166000
_diffrn_orient_matrix_UB_23      0.0052166000
_diffrn_orient_matrix_UB_31      0.0072854000
_diffrn_orient_matrix_UB_32      -0.0023827000
_diffrn_orient_matrix_UB_33      0.0625686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          NA
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5219
_reflns_number_total             7157
_reflns_odcompleteness_completeness 99.14
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          NA
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C005(H005), C006(H006), C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00O(H00D,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L),
 C00N(H00N), C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.62212(2) 0.44641(2) 0.70876(2) 0.03807(11) Uani 1 1 d . . . . .
O002 O 0.21768(12) 0.43967(6) 0.86124(13) 0.0607(4) Uani 1 1 d . . . . .
O003 O 0.46050(14) 0.28991(6) 0.87369(14) 0.0699(5) Uani 1 1 d . . . . .
O004 O 0.44509(13) 0.58257(6) 0.94077(12) 0.0686(5) Uani 1 1 d . . . . .
C005 C 0.35143(15) 0.44259(6) 0.73393(16) 0.0347(4) Uani 1 1 d . . . . .
H005 H 0.344658 0.447274 0.648146 0.042 Uiso 1 1 calc R U . . .
C006 C 0.41343(14) 0.49128(7) 0.79903(15) 0.0354(4) Uani 1 1 d . . . . .
H006 H 0.426121 0.485119 0.884895 0.042 Uiso 1 1 calc R U . . .
N007 N 0.29096(15) 0.64401(6) 0.68531(15) 0.0602(5) Uani 1 1 d . . . . .
C008 C 0.63658(15) 0.49971(7) 0.84181(16) 0.0413(5) Uani 1 1 d . . . . .
H008 H 0.651776 0.492716 0.922936 0.050 Uiso 1 1 calc R U . . .
C009 C 0.52688(14) 0.50160(6) 0.76639(14) 0.0347(4) Uani 1 1 d . . . . .
C00A C 0.52183(15) 0.38530(7) 0.72644(16) 0.0377(4) Uani 1 1 d . . . . .
C00B C 0.34012(16) 0.54041(7) 0.76973(17) 0.0424(5) Uani 1 1 d . . . . .
H00A H 0.334433 0.548976 0.686499 0.051 Uiso 1 1 calc R U . . .
H00B H 0.264110 0.532772 0.781343 0.051 Uiso 1 1 calc R U . . .
C00C C 0.41366(14) 0.38980(7) 0.77138(16) 0.0364(4) Uani 1 1 d . . . . .
H00C H 0.433072 0.388656 0.858414 0.044 Uiso 1 1 calc R U . . .
C00D C 0.23306(16) 0.43971(7) 0.76022(18) 0.0417(5) Uani 1 1 d . . . . .
C00E C 0.71856(16) 0.51024(8) 0.77277(18) 0.0494(5) Uani 1 1 d . . . . .
H00E H 0.796852 0.510953 0.800648 0.059 Uiso 1 1 calc R U . . .
N00F N 0.15436(14) 0.42722(8) 0.55123(16) 0.0630(5) Uani 1 1 d . . . . .
C00G C 0.54384(16) 0.51508(7) 0.65127(16) 0.0406(4) Uani 1 1 d . . . . .
H00G H 0.486501 0.520183 0.584418 0.049 Uiso 1 1 calc R U . . .
C00H C 0.66186(17) 0.51950(7) 0.65454(18) 0.0499(5) Uani 1 1 d . . . . .
H00H H 0.695642 0.527089 0.590634 0.060 Uiso 1 1 calc R U . . .
C00I C 0.63339(16) 0.37695(7) 0.79508(18) 0.0449(5) Uani 1 1 d . . . . .
H00I H 0.651817 0.371824 0.876885 0.054 Uiso 1 1 calc R U . . .
C00J C 0.35219(16) 0.64121(8) 0.79541(16) 0.0425(5) Uani 1 1 d . . . . .
C00K C 0.38506(16) 0.58735(7) 0.84344(17) 0.0424(5) Uani 1 1 d . . . . .
C00L C 0.53354(17) 0.38952(7) 0.60557(17) 0.0448(5) Uani 1 1 d . . . . .
H00L H 0.474270 0.394264 0.540343 0.054 Uiso 1 1 calc R U . . .
N00M N 0.30078(17) 0.24402(7) 0.60570(18) 0.0684(5) Uani 1 1 d . . . . .
C00N C 0.71145(17) 0.37775(8) 0.7183(2) 0.0543(6) Uani 1 1 d . . . . .
H00N H 0.789864 0.373960 0.741106 0.065 Uiso 1 1 calc R U . . .
C00O C 0.33965(16) 0.34184(7) 0.72809(18) 0.0460(5) Uani 1 1 d . . . . .
H00D H 0.265860 0.346352 0.748510 0.055 Uiso 1 1 calc R U . . .
H00F H 0.328043 0.339806 0.642182 0.055 Uiso 1 1 calc R U . . .
C00P C 0.39122(16) 0.29119(8) 0.78082(18) 0.0460(5) Uani 1 1 d . . . . .
C00Q C 0.64967(18) 0.38530(8) 0.60134(19) 0.0547(6) Uani 1 1 d . . . . .
H00Q H 0.680102 0.387166 0.533337 0.066 Uiso 1 1 calc R U . . .
C00R C 0.13244(16) 0.43651(8) 0.6583(2) 0.0468(5) Uani 1 1 d . . . . .
C00S C 0.35361(18) 0.24071(8) 0.7183(2) 0.0523(5) Uani 1 1 d . . . . .
C00T C 0.38682(18) 0.68506(8) 0.8639(2) 0.0572(6) Uani 1 1 d . . . . .
H00T H 0.429258 0.681692 0.940889 0.069 Uiso 1 1 calc R U . . .
C00U C 0.0242(2) 0.44235(9) 0.6793(3) 0.0707(7) Uani 1 1 d . . . . .
H00U H 0.012472 0.449130 0.755304 0.085 Uiso 1 1 calc R U . . .
C00V C 0.3573(2) 0.73376(9) 0.8161(2) 0.0701(7) Uani 1 1 d . . . . .
H00V H 0.379119 0.763970 0.860331 0.084 Uiso 1 1 calc R U . . .
C00W C -0.0668(2) 0.43777(11) 0.5831(3) 0.0898(9) Uani 1 1 d . . . . .
H00W H -0.140967 0.442089 0.593368 0.108 Uiso 1 1 calc R U . . .
C00X C 0.2962(2) 0.73708(9) 0.7041(3) 0.0804(8) Uani 1 1 d . . . . .
H00X H 0.275493 0.769632 0.669774 0.096 Uiso 1 1 calc R U . . .
C00Y C 0.3789(2) 0.19369(9) 0.7770(2) 0.0780(8) Uani 1 1 d . . . . .
H00Y H 0.416075 0.193314 0.856415 0.094 Uiso 1 1 calc R U . . .
C00Z C -0.0458(2) 0.42706(12) 0.4757(3) 0.0946(10) Uani 1 1 d . . . . .
H00Z H -0.105757 0.423176 0.410755 0.114 Uiso 1 1 calc R U . . .
C010 C 0.2738(2) 0.19766(12) 0.5504(3) 0.0926(9) Uani 1 1 d . . . . .
H010 H 0.236992 0.198395 0.470893 0.111 Uiso 1 1 calc R U . . .
C011 C 0.2969(3) 0.14981(11) 0.6028(4) 0.1000(11) Uani 1 1 d . . . . .
H011 H 0.276814 0.119126 0.559758 0.120 Uiso 1 1 calc R U . . .
C012 C 0.3492(3) 0.14778(10) 0.7181(4) 0.1038(11) Uani 1 1 d . . . . .
H012 H 0.364678 0.115713 0.756701 0.125 Uiso 1 1 calc R U . . .
C013 C 0.2652(2) 0.69202(9) 0.6416(2) 0.0858(9) Uani 1 1 d . . . . .
H013 H 0.223791 0.694944 0.564144 0.103 Uiso 1 1 calc R U . . .
C014 C 0.0643(2) 0.42181(12) 0.4615(2) 0.0883(9) Uani 1 1 d . . . . .
H014 H 0.077008 0.414152 0.386196 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C008 2.0259(18) . ?
Fe01 C009 2.0096(17) . ?
Fe01 C00A 2.0047(18) . ?
Fe01 C00E 2.0442(19) . ?
Fe01 C00G 2.0314(18) . ?
Fe01 C00H 2.051(2) . ?
Fe01 C00I 2.0195(19) . ?
Fe01 C00L 2.0303(18) . ?
Fe01 C00N 2.0435(19) . ?
Fe01 C00Q 2.056(2) . ?
O002 C00D 1.213(2) . ?
O003 C00P 1.212(2) . ?
O004 C00K 1.206(2) . ?
C005 H005 0.9800 . ?
C005 C006 1.557(2) . ?
C005 C00C 1.556(2) . ?
C005 C00D 1.516(3) . ?
C006 H006 0.9800 . ?
C006 C009 1.510(2) . ?
C006 C00B 1.528(2) . ?
N007 C00J 1.329(2) . ?
N007 C013 1.334(3) . ?
C008 H008 0.9300 . ?
C008 C009 1.422(2) . ?
C008 C00E 1.412(3) . ?
C009 C00G 1.422(2) . ?
C00A C00C 1.499(2) . ?
C00A C00I 1.425(2) . ?
C00A C00L 1.429(3) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00B C00K 1.500(2) . ?
C00C H00C 0.9800 . ?
C00C C00O 1.533(2) . ?
C00D C00R 1.503(3) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.409(3) . ?
N00F C00R 1.332(3) . ?
N00F C014 1.340(3) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.416(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00N 1.414(3) . ?
C00J C00K 1.501(3) . ?
C00J C00T 1.381(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.411(3) . ?
N00M C00S 1.322(3) . ?
N00M C010 1.349(3) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.410(3) . ?
C00O H00D 0.9700 . ?
C00O H00F 0.9700 . ?
C00O C00P 1.504(3) . ?
C00P C00S 1.497(3) . ?
C00Q H00Q 0.9300 . ?
C00R C00U 1.379(3) . ?
C00S C00Y 1.378(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.374(3) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.391(4) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.348(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.339(4) . ?
C00X H00X 0.9300 . ?
C00X C013 1.364(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.362(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.374(4) . ?
C010 H010 0.9300 . ?
C010 C011 1.363(4) . ?
C011 H011 0.9300 . ?
C011 C012 1.346(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 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
C008 Fe01 C00E 40.61(7) . . ?
C008 Fe01 C00G 68.32(7) . . ?
C008 Fe01 C00H 68.40(8) . . ?
C008 Fe01 C00L 150.80(8) . . ?
C008 Fe01 C00N 124.77(8) . . ?
C008 Fe01 C00Q 164.08(8) . . ?
C009 Fe01 C008 41.28(6) . . ?
C009 Fe01 C00E 69.16(7) . . ?
C009 Fe01 C00G 41.20(7) . . ?
C009 Fe01 C00H 69.46(7) . . ?
C009 Fe01 C00I 115.86(8) . . ?
C009 Fe01 C00L 115.22(8) . . ?
C009 Fe01 C00N 155.47(8) . . ?
C009 Fe01 C00Q 154.28(8) . . ?
C00A Fe01 C008 113.82(8) . . ?
C00A Fe01 C009 96.58(7) . . ?
C00A Fe01 C00E 152.82(8) . . ?
C00A Fe01 C00G 116.98(7) . . ?
C00A Fe01 C00H 156.68(8) . . ?
C00A Fe01 C00I 41.48(7) . . ?
C00A Fe01 C00L 41.49(7) . . ?
C00A Fe01 C00N 69.53(8) . . ?
C00A Fe01 C00Q 69.36(8) . . ?
C00E Fe01 C00H 40.26(7) . . ?
C00E Fe01 C00Q 131.99(8) . . ?
C00G Fe01 C00E 67.83(8) . . ?
C00G Fe01 C00H 40.59(7) . . ?
C00G Fe01 C00N 163.28(9) . . ?
C00G Fe01 C00Q 125.29(8) . . ?
C00H Fe01 C00Q 115.37(9) . . ?
C00I Fe01 C008 103.27(8) . . ?
C00I Fe01 C00E 122.97(8) . . ?
C00I Fe01 C00G 153.40(8) . . ?
C00I Fe01 C00H 161.53(8) . . ?
C00I Fe01 C00L 68.65(8) . . ?
C00I Fe01 C00N 40.73(8) . . ?
C00I Fe01 C00Q 68.22(9) . . ?
C00L Fe01 C00E 165.61(8) . . ?
C00L Fe01 C00G 105.80(8) . . ?
C00L Fe01 C00H 126.69(8) . . ?
C00L Fe01 C00N 68.12(8) . . ?
C00L Fe01 C00Q 40.40(7) . . ?
C00N Fe01 C00E 114.11(8) . . ?
C00N Fe01 C00H 129.85(8) . . ?
C00N Fe01 C00Q 40.23(8) . . ?
C006 C005 H005 108.6 . . ?
C00C C005 H005 108.6 . . ?
C00C C005 C006 113.58(13) . . ?
C00D C005 H005 108.6 . . ?
C00D C005 C006 108.59(14) . . ?
C00D C005 C00C 108.69(14) . . ?
C005 C006 H006 108.5 . . ?
C009 C006 C005 112.75(14) . . ?
C009 C006 H006 108.5 . . ?
C009 C006 C00B 108.18(15) . . ?
C00B C006 C005 110.43(13) . . ?
C00B C006 H006 108.5 . . ?
C00J N007 C013 116.60(19) . . ?
Fe01 C008 H008 126.7 . . ?
C009 C008 Fe01 68.75(9) . . ?
C009 C008 H008 125.7 . . ?
C00E C008 Fe01 70.39(11) . . ?
C00E C008 H008 125.7 . . ?
C00E C008 C009 108.51(16) . . ?
C006 C009 Fe01 124.40(12) . . ?
C008 C009 Fe01 69.98(10) . . ?
C008 C009 C006 127.89(16) . . ?
C00G C009 Fe01 70.22(10) . . ?
C00G C009 C006 125.66(15) . . ?
C00G C009 C008 106.45(16) . . ?
C00C C00A Fe01 123.91(12) . . ?
C00I C00A Fe01 69.82(10) . . ?
C00I C00A C00C 127.21(17) . . ?
C00I C00A C00L 106.26(17) . . ?
C00L C00A Fe01 70.22(10) . . ?
C00L C00A C00C 126.52(16) . . ?
C006 C00B H00A 108.8 . . ?
C006 C00B H00B 108.8 . . ?
H00A C00B H00B 107.7 . . ?
C00K C00B C006 113.82(15) . . ?
C00K C00B H00A 108.8 . . ?
C00K C00B H00B 108.8 . . ?
C005 C00C H00C 108.0 . . ?
C00A C00C C005 111.87(15) . . ?
C00A C00C H00C 108.0 . . ?
C00A C00C C00O 108.29(15) . . ?
C00O C00C C005 112.64(13) . . ?
C00O C00C H00C 108.0 . . ?
O002 C00D C005 121.67(17) . . ?
O002 C00D C00R 119.32(19) . . ?
C00R C00D C005 119.01(18) . . ?
Fe01 C00E H00E 126.8 . . ?
C008 C00E Fe01 69.00(10) . . ?
C008 C00E H00E 125.7 . . ?
C00H C00E Fe01 70.12(11) . . ?
C00H C00E C008 108.59(16) . . ?
C00H C00E H00E 125.7 . . ?
C00R N00F C014 116.6(2) . . ?
Fe01 C00G H00G 127.2 . . ?
C009 C00G Fe01 68.58(10) . . ?
C009 C00G H00G 125.4 . . ?
C00H C00G Fe01 70.44(11) . . ?
C00H C00G C009 109.21(16) . . ?
C00H C00G H00G 125.4 . . ?
Fe01 C00H H00H 126.6 . . ?
C00E C00H Fe01 69.62(11) . . ?
C00E C00H C00G 107.19(17) . . ?
C00E C00H H00H 126.4 . . ?
C00G C00H Fe01 68.97(10) . . ?
C00G C00H H00H 126.4 . . ?
Fe01 C00I H00I 126.7 . . ?
C00A C00I Fe01 68.70(10) . . ?
C00A C00I H00I 125.6 . . ?
C00N C00I Fe01 70.55(11) . . ?
C00N C00I C00A 108.79(18) . . ?
C00N C00I H00I 125.6 . . ?
N007 C00J C00K 116.86(17) . . ?
N007 C00J C00T 122.89(19) . . ?
C00T C00J C00K 120.25(17) . . ?
O004 C00K C00B 121.39(17) . . ?
O004 C00K C00J 119.69(17) . . ?
C00B C00K C00J 118.91(16) . . ?
Fe01 C00L H00L 127.0 . . ?
C00A C00L Fe01 68.30(10) . . ?
C00A C00L H00L 125.6 . . ?
C00Q C00L Fe01 70.78(10) . . ?
C00Q C00L C00A 108.89(16) . . ?
C00Q C00L H00L 125.6 . . ?
C00S N00M C010 115.2(2) . . ?
Fe01 C00N H00N 126.5 . . ?
C00I C00N Fe01 68.72(11) . . ?
C00I C00N H00N 126.0 . . ?
C00Q C00N Fe01 70.36(11) . . ?
C00Q C00N C00I 108.08(18) . . ?
C00Q C00N H00N 126.0 . . ?
C00C C00O H00D 109.0 . . ?
C00C C00O H00F 109.0 . . ?
H00D C00O H00F 107.8 . . ?
C00P C00O C00C 112.91(14) . . ?
C00P C00O H00D 109.0 . . ?
C00P C00O H00F 109.0 . . ?
O003 C00P C00O 121.99(18) . . ?
O003 C00P C00S 119.02(18) . . ?
C00S C00P C00O 118.97(17) . . ?
Fe01 C00Q H00Q 127.3 . . ?
C00L C00Q Fe01 68.83(11) . . ?
C00L C00Q H00Q 126.0 . . ?
C00N C00Q Fe01 69.41(11) . . ?
C00N C00Q C00L 107.96(19) . . ?
C00N C00Q H00Q 126.0 . . ?
N00F C00R C00D 116.71(18) . . ?
N00F C00R C00U 123.63(19) . . ?
C00U C00R C00D 119.6(2) . . ?
N00M C00S C00P 116.90(18) . . ?
N00M C00S C00Y 123.3(2) . . ?
C00Y C00S C00P 119.8(2) . . ?
C00J C00T H00T 120.7 . . ?
C00V C00T C00J 118.6(2) . . ?
C00V C00T H00T 120.7 . . ?
C00R C00U H00U 121.0 . . ?
C00R C00U C00W 117.9(3) . . ?
C00W C00U H00U 121.0 . . ?
C00T C00V H00V 120.5 . . ?
C00X C00V C00T 119.0(2) . . ?
C00X C00V H00V 120.5 . . ?
C00U C00W H00W 120.5 . . ?
C00Z C00W C00U 119.0(3) . . ?
C00Z C00W H00W 120.5 . . ?
C00V C00X H00X 120.5 . . ?
C00V C00X C013 119.1(2) . . ?
C013 C00X H00X 120.5 . . ?
C00S C00Y H00Y 120.2 . . ?
C012 C00Y C00S 119.6(3) . . ?
C012 C00Y H00Y 120.2 . . ?
C00W C00Z H00Z 120.1 . . ?
C00W C00Z C014 119.9(2) . . ?
C014 C00Z H00Z 120.1 . . ?
N00M C010 H010 117.7 . . ?
N00M C010 C011 124.6(3) . . ?
C011 C010 H010 117.7 . . ?
C010 C011 H011 120.6 . . ?
C012 C011 C010 118.8(3) . . ?
C012 C011 H011 120.6 . . ?
C00Y C012 H012 120.7 . . ?
C011 C012 C00Y 118.6(3) . . ?
C011 C012 H012 120.7 . . ?
N007 C013 C00X 123.8(2) . . ?
N007 C013 H013 118.1 . . ?
C00X C013 H013 118.1 . . ?
N00F C014 C00Z 123.0(3) . . ?
N00F C014 H014 118.5 . . ?
C00Z C014 H014 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 C008 C009 C006 118.58(17) . . . . ?
Fe01 C008 C009 C00G -61.11(11) . . . . ?
Fe01 C008 C00E C00H 59.11(14) . . . . ?
Fe01 C009 C00G C00H -58.83(13) . . . . ?
Fe01 C00A C00C C005 33.5(2) . . . . ?
Fe01 C00A C00C C00O 158.25(12) . . . . ?
Fe01 C00A C00I C00N -59.32(13) . . . . ?
Fe01 C00A C00L C00Q 59.29(13) . . . . ?
Fe01 C00E C00H C00G 58.96(13) . . . . ?
Fe01 C00G C00H C00E -59.37(14) . . . . ?
Fe01 C00I C00N C00Q -59.57(14) . . . . ?
Fe01 C00L C00Q C00N 58.54(14) . . . . ?
Fe01 C00N C00Q C00L -58.18(13) . . . . ?
O002 C00D C00R N00F -168.29(18) . . . . ?
O002 C00D C00R C00U 10.7(3) . . . . ?
O003 C00P C00S N00M -164.0(2) . . . . ?
O003 C00P C00S C00Y 13.4(3) . . . . ?
C005 C006 C009 Fe01 -25.75(19) . . . . ?
C005 C006 C009 C008 -116.15(18) . . . . ?
C005 C006 C009 C00G 63.5(2) . . . . ?
C005 C006 C00B C00K 170.87(16) . . . . ?
C005 C00C C00O C00P -170.31(16) . . . . ?
C005 C00D C00R N00F 11.4(2) . . . . ?
C005 C00D C00R C00U -169.62(16) . . . . ?
C006 C005 C00C C00A -70.37(19) . . . . ?
C006 C005 C00C C00O 167.37(15) . . . . ?
C006 C005 C00D O002 -53.9(2) . . . . ?
C006 C005 C00D C00R 126.41(16) . . . . ?
C006 C009 C00G Fe01 -118.74(16) . . . . ?
C006 C009 C00G C00H -177.58(16) . . . . ?
C006 C00B C00K O004 -25.4(3) . . . . ?
C006 C00B C00K C00J 155.86(17) . . . . ?
N007 C00J C00K O004 176.54(19) . . . . ?
N007 C00J C00K C00B -4.7(3) . . . . ?
N007 C00J C00T C00V -0.4(3) . . . . ?
C008 C009 C00G Fe01 60.95(11) . . . . ?
C008 C009 C00G C00H 2.12(19) . . . . ?
C008 C00E C00H Fe01 -58.42(13) . . . . ?
C008 C00E C00H C00G 0.5(2) . . . . ?
C009 C006 C00B C00K -65.31(19) . . . . ?
C009 C008 C00E Fe01 -58.33(12) . . . . ?
C009 C008 C00E C00H 0.8(2) . . . . ?
C009 C00G C00H Fe01 57.70(12) . . . . ?
C009 C00G C00H C00E -1.7(2) . . . . ?
C00A C00C C00O C00P 65.4(2) . . . . ?
C00A C00I C00N Fe01 58.19(12) . . . . ?
C00A C00I C00N C00Q -1.4(2) . . . . ?
C00A C00L C00Q Fe01 -57.77(12) . . . . ?
C00A C00L C00Q C00N 0.8(2) . . . . ?
C00B C006 C009 Fe01 -148.17(12) . . . . ?
C00B C006 C009 C008 121.43(18) . . . . ?
C00B C006 C009 C00G -58.9(2) . . . . ?
C00C C005 C006 C009 66.07(19) . . . . ?
C00C C005 C006 C00B -172.78(15) . . . . ?
C00C C005 C00D O002 70.1(2) . . . . ?
C00C C005 C00D C00R -109.58(17) . . . . ?
C00C C00A C00I Fe01 -117.86(17) . . . . ?
C00C C00A C00I C00N -177.18(16) . . . . ?
C00C C00A C00L Fe01 118.13(17) . . . . ?
C00C C00A C00L C00Q 177.42(16) . . . . ?
C00C C00O C00P O003 23.1(3) . . . . ?
C00C C00O C00P C00S -158.49(17) . . . . ?
C00D C005 C006 C009 -172.88(14) . . . . ?
C00D C005 C006 C00B -51.74(19) . . . . ?
C00D C005 C00C C00A 168.64(14) . . . . ?
C00D C005 C00C C00O 46.4(2) . . . . ?
C00D C00R C00U C00W -178.3(2) . . . . ?
C00E C008 C009 Fe01 59.34(13) . . . . ?
C00E C008 C009 C006 177.92(16) . . . . ?
C00E C008 C009 C00G -1.77(19) . . . . ?
N00F C00R C00U C00W 0.6(3) . . . . ?
C00I C00A C00C C005 122.86(18) . . . . ?
C00I C00A C00C C00O -112.42(19) . . . . ?
C00I C00A C00L Fe01 -60.87(12) . . . . ?
C00I C00A C00L C00Q -1.58(19) . . . . ?
C00I C00N C00Q Fe01 58.55(13) . . . . ?
C00I C00N C00Q C00L 0.4(2) . . . . ?
C00J N007 C013 C00X -1.3(4) . . . . ?
C00J C00T C00V C00X -0.3(4) . . . . ?
C00K C00J C00T C00V 178.6(2) . . . . ?
C00L C00A C00C C005 -55.9(2) . . . . ?
C00L C00A C00C C00O 68.8(2) . . . . ?
C00L C00A C00I Fe01 61.13(12) . . . . ?
C00L C00A C00I C00N 1.8(2) . . . . ?
N00M C00S C00Y C012 0.2(4) . . . . ?
N00M C010 C011 C012 0.6(5) . . . . ?
C00O C00P C00S N00M 17.6(3) . . . . ?
C00O C00P C00S C00Y -165.1(2) . . . . ?
C00P C00S C00Y C012 -177.0(2) . . . . ?
C00R N00F C014 C00Z 2.1(4) . . . . ?
C00R C00U C00W C00Z 1.2(4) . . . . ?
C00S N00M C010 C011 0.4(4) . . . . ?
C00S C00Y C012 C011 0.9(5) . . . . ?
C00T C00J C00K O004 -2.4(3) . . . . ?
C00T C00J C00K C00B 176.27(18) . . . . ?
C00T C00V C00X C013 0.2(4) . . . . ?
C00U C00W C00Z C014 -1.3(4) . . . . ?
C00V C00X C013 N007 0.7(5) . . . . ?
C00W C00Z C014 N00F -0.4(5) . . . . ?
C010 N00M C00S C00P 176.4(2) . . . . ?
C010 N00M C00S C00Y -0.8(3) . . . . ?
C010 C011 C012 C00Y -1.2(5) . . . . ?
C013 N007 C00J C00K -177.8(2) . . . . ?
C013 N007 C00J C00T 1.2(3) . . . . ?
C014 N00F C00R C00D 176.8(2) . . . . ?
C014 N00F C00R C00U -2.2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.420 -0.529 1029.8 200.1 '4.4 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id SCFCDIPYY3
_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 2.156
_oxdiff_exptl_absorpt_empirical_full_min 0.499
