# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1586854'
loop_
_audit_author_name
_audit_author_address
'Ajeet Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Fc Trip'
_chemical_formula_moiety         'C10 H10 Fe, C20 H14'
_chemical_formula_sum            'C30 H24 Fe'
_chemical_formula_weight         440.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c32 h26 n6 br2'
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'

_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                   9.4217(5)
_cell_length_b                   10.3198(6)
_cell_length_c                   13.0913(6)
_cell_angle_alpha                67.835(5)
_cell_angle_beta                 71.685(5)
_cell_angle_gamma                86.556(5)
_cell_volume                     1116.62(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.6760
_cell_measurement_theta_min      3.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_preparation       'Hexane chloroform'
_exptl_crystal_recrystallization_method 'Hexane Chlorofrom'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.213
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   93.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   37.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   67.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   67.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00   67.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   57.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega  -42.00   51.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -37.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   63.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  178.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   54.00   86.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  178.0000   30.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0242168000
_diffrn_orient_matrix_UB_12      0.0691612000
_diffrn_orient_matrix_UB_13      -0.0162688000
_diffrn_orient_matrix_UB_21      0.0635609000
_diffrn_orient_matrix_UB_22      0.0238596000
_diffrn_orient_matrix_UB_23      0.0076311000
_diffrn_orient_matrix_UB_31      0.0411109000
_diffrn_orient_matrix_UB_32      0.0134130000
_diffrn_orient_matrix_UB_33      -0.0589739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5288
_reflns_number_total             7220
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+0.3085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C20(H20), C28(H28), C22(H22), C21(H21), C14(H14),
 C26(H26), C27(H27), C17(H17), C1(H1), C5(H5), C4(H4), C16(H16), C6(H6),
 C15(H15), C10(H10), C7(H7), C2(H2), C3(H3), C9(H9)
;
_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
Fe1 Fe 0.12812(3) 0.29378(3) 0.68775(2) 0.04967(12) Uani 1 1 d . . . . .
C24 C 0.5243(2) 0.15876(19) 0.26005(15) 0.0388(4) Uani 1 1 d . . . . .
C19 C 0.5766(2) 0.40674(19) 0.20065(15) 0.0383(3) Uani 1 1 d . . . . .
C29 C 0.6315(2) 0.16117(19) 0.15733(15) 0.0416(4) Uani 1 1 d . . . . .
C11 C 0.5600(2) 0.2678(2) 0.30230(14) 0.0390(4) Uani 1 1 d . . . . .
H11 H 0.484487 0.266284 0.374092 0.047 Uiso 1 1 calc R . . . .
C0AA C 0.6849(2) 0.4093(2) 0.09838(15) 0.0406(4) Uani 1 1 d . . . . .
C13 C 0.7147(2) 0.2394(2) 0.31433(16) 0.0428(4) Uani 1 1 d . . . . .
C12 C 0.7599(2) 0.2719(2) 0.11216(16) 0.0445(4) Uani 1 1 d . . . . .
H12 H 0.835496 0.273524 0.040316 0.053 Uiso 1 1 calc R . . . .
C25 C 0.3996(2) 0.0668(2) 0.31205(18) 0.0509(5) Uani 1 1 d . . . . .
H25 H 0.328930 0.065318 0.380643 0.061 Uiso 1 1 calc R . . . .
C18 C 0.8229(2) 0.2411(2) 0.21175(18) 0.0464(4) Uani 1 1 d . . . . .
C23 C 0.7099(2) 0.5267(2) -0.00237(17) 0.0502(5) Uani 1 1 d . . . . .
H23 H 0.782854 0.529058 -0.070241 0.060 Uiso 1 1 calc R . . . .
C20 C 0.4921(2) 0.5199(2) 0.20132(18) 0.0486(4) Uani 1 1 d . . . . .
H20 H 0.419751 0.518205 0.269273 0.058 Uiso 1 1 calc R . . . .
C28 C 0.6131(3) 0.0699(2) 0.10768(19) 0.0576(6) Uani 1 1 d . . . . .
H28 H 0.685008 0.069557 0.040203 0.069 Uiso 1 1 calc R . . . .
C22 C 0.6256(3) 0.6413(2) -0.00205(19) 0.0558(5) Uani 1 1 d . . . . .
H22 H 0.642461 0.721130 -0.069659 0.067 Uiso 1 1 calc R . . . .
C21 C 0.5167(3) 0.6369(2) 0.0986(2) 0.0571(5) Uani 1 1 d . . . . .
H21 H 0.458793 0.713322 0.097724 0.068 Uiso 1 1 calc R . . . .
C14 C 0.7528(3) 0.2129(2) 0.4138(2) 0.0579(6) Uani 1 1 d . . . . .
H14 H 0.681211 0.213272 0.481386 0.069 Uiso 1 1 calc R . . . .
C26 C 0.3807(3) -0.0238(3) 0.2606(2) 0.0675(7) Uani 1 1 d . . . . .
H26 H 0.296537 -0.086216 0.294554 0.081 Uiso 1 1 calc R . . . .
C27 C 0.4865(4) -0.0215(2) 0.1593(2) 0.0706(7) Uani 1 1 d . . . . .
H27 H 0.472673 -0.082144 0.125198 0.085 Uiso 1 1 calc R . . . .
C17 C 0.9686(2) 0.2152(3) 0.2098(3) 0.0671(7) Uani 1 1 d . . . . .
H17 H 1.041181 0.215747 0.142360 0.081 Uiso 1 1 calc R . . . .
C1 C 0.3057(3) 0.2051(4) 0.6123(2) 0.0849(10) Uani 1 1 d . . . . .
H1 H 0.347590 0.124926 0.650828 0.102 Uiso 1 1 calc R . . . .
C5 C 0.1956(3) 0.2085(4) 0.5645(2) 0.0758(8) Uani 1 1 d . . . . .
H5 H 0.149882 0.130535 0.565318 0.091 Uiso 1 1 calc R . . . .
C4 C 0.1634(4) 0.3430(4) 0.5156(2) 0.0754(8) Uani 1 1 d . . . . .
H4 H 0.092032 0.371763 0.477406 0.090 Uiso 1 1 calc R . . . .
C16 C 1.0057(3) 0.1882(3) 0.3107(3) 0.0838(10) Uani 1 1 d . . . . .
H16 H 1.104011 0.171519 0.309982 0.101 Uiso 1 1 calc R . . . .
C6 C -0.0556(4) 0.1821(4) 0.8143(3) 0.0881(10) Uani 1 1 d . . . . .
H6 H -0.102805 0.104620 0.815651 0.106 Uiso 1 1 calc R . . . .
C15 C 0.8992(4) 0.1859(3) 0.4108(3) 0.0787(9) Uani 1 1 d . . . . .
H15 H 0.925792 0.165937 0.477581 0.094 Uiso 1 1 calc R . . . .
C10 C 0.0564(4) 0.1781(5) 0.8593(2) 0.1032(14) Uani 1 1 d . . . . .
H10 H 0.099774 0.098371 0.896637 0.124 Uiso 1 1 calc R . . . .
C7 C -0.0873(4) 0.3136(6) 0.7682(3) 0.1178(17) Uani 1 1 d . . . . .
H7 H -0.160767 0.342844 0.732229 0.141 Uiso 1 1 calc R . . . .
C2 C 0.3454(3) 0.3440(6) 0.5936(3) 0.1095(16) Uani 1 1 d . . . . .
H2 H 0.417028 0.373266 0.616948 0.131 Uiso 1 1 calc R . . . .
C3 C 0.2518(4) 0.4304(4) 0.5309(3) 0.0938(12) Uani 1 1 d . . . . .
H3 H 0.251211 0.527594 0.505298 0.113 Uiso 1 1 calc R . . . .
C9 C 0.0949(5) 0.3169(8) 0.8389(4) 0.139(2) Uani 1 1 d . . . . .
H9 H 0.167938 0.347696 0.860095 0.167 Uiso 1 1 calc R . . . .
C8 C 0.0013(8) 0.3983(4) 0.7807(4) 0.149(3) Uani 1 1 d . . . . .
H8 H -0.001325 0.500482 0.755221 0.179 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.018(3) . ?
Fe1 C5 2.036(3) . ?
Fe1 C4 2.033(3) . ?
Fe1 C6 2.016(3) . ?
Fe1 C10 2.011(3) . ?
Fe1 C7 2.010(3) . ?
Fe1 C2 2.009(3) . ?
Fe1 C3 2.018(3) . ?
Fe1 C9 2.007(3) . ?
Fe1 C8 1.998(3) . ?
C24 C29 1.397(3) . ?
C24 C11 1.522(2) . ?
C24 C25 1.374(3) . ?
C19 C11 1.519(2) . ?
C19 C0AA 1.397(2) . ?
C19 C20 1.375(3) . ?
C29 C12 1.526(3) . ?
C29 C28 1.375(3) . ?
C11 H11 0.9800 . ?
C11 C13 1.514(3) . ?
C0AA C12 1.520(3) . ?
C0AA C23 1.377(3) . ?
C13 C18 1.403(3) . ?
C13 C14 1.383(3) . ?
C12 H12 0.9800 . ?
C12 C18 1.518(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C18 C17 1.378(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.393(4) . ?
C1 H1 0.9300 . ?
C1 C5 1.362(4) . ?
C1 C2 1.413(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.353(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.371(5) . ?
C6 H6 0.9300 . ?
C6 C10 1.353(5) . ?
C6 C7 1.320(6) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.402(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.330(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.433(6) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.383(8) . ?
C8 H8 0.9800 . ?

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
C1 Fe1 C5 39.27(13) . . ?
C1 Fe1 C4 66.29(13) . . ?
C1 Fe1 C3 68.28(14) . . ?
C4 Fe1 C5 38.84(12) . . ?
C6 Fe1 C1 123.27(17) . . ?
C6 Fe1 C5 109.24(14) . . ?
C6 Fe1 C4 123.68(14) . . ?
C6 Fe1 C3 158.03(18) . . ?
C10 Fe1 C1 108.35(14) . . ?
C10 Fe1 C5 123.17(17) . . ?
C10 Fe1 C4 157.50(19) . . ?
C10 Fe1 C6 39.25(15) . . ?
C10 Fe1 C3 161.3(2) . . ?
C7 Fe1 C1 157.5(2) . . ?
C7 Fe1 C5 124.1(2) . . ?
C7 Fe1 C4 110.44(15) . . ?
C7 Fe1 C6 38.27(17) . . ?
C7 Fe1 C10 65.56(14) . . ?
C7 Fe1 C3 124.54(18) . . ?
C2 Fe1 C1 41.09(16) . . ?
C2 Fe1 C5 67.63(14) . . ?
C2 Fe1 C4 67.86(13) . . ?
C2 Fe1 C6 159.0(2) . . ?
C2 Fe1 C10 123.63(17) . . ?
C2 Fe1 C7 160.6(2) . . ?
C2 Fe1 C3 41.68(16) . . ?
C3 Fe1 C5 66.64(13) . . ?
C3 Fe1 C4 39.56(13) . . ?
C9 Fe1 C1 124.4(2) . . ?
C9 Fe1 C5 159.4(3) . . ?
C9 Fe1 C4 160.3(3) . . ?
C9 Fe1 C6 66.83(15) . . ?
C9 Fe1 C10 40.9(2) . . ?
C9 Fe1 C7 66.35(19) . . ?
C9 Fe1 C2 108.32(14) . . ?
C9 Fe1 C3 124.7(2) . . ?
C8 Fe1 C1 161.6(3) . . ?
C8 Fe1 C5 158.4(3) . . ?
C8 Fe1 C4 124.8(2) . . ?
C8 Fe1 C6 65.47(16) . . ?
C8 Fe1 C10 67.19(18) . . ?
C8 Fe1 C7 38.7(2) . . ?
C8 Fe1 C2 125.1(2) . . ?
C8 Fe1 C3 109.83(16) . . ?
C8 Fe1 C9 40.4(2) . . ?
C29 C24 C11 113.26(15) . . ?
C25 C24 C29 120.84(19) . . ?
C25 C24 C11 125.88(17) . . ?
C0AA C19 C11 113.23(16) . . ?
C20 C19 C11 126.18(17) . . ?
C20 C19 C0AA 120.50(17) . . ?
C24 C29 C12 112.98(16) . . ?
C28 C29 C24 119.89(19) . . ?
C28 C29 C12 127.13(19) . . ?
C24 C11 H11 113.1 . . ?
C19 C11 C24 104.80(13) . . ?
C19 C11 H11 113.1 . . ?
C13 C11 C24 105.52(15) . . ?
C13 C11 C19 106.37(14) . . ?
C13 C11 H11 113.1 . . ?
C19 C0AA C12 113.14(15) . . ?
C23 C0AA C19 120.12(18) . . ?
C23 C0AA C12 126.68(17) . . ?
C18 C13 C11 113.22(16) . . ?
C14 C13 C11 126.05(19) . . ?
C14 C13 C18 120.7(2) . . ?
C29 C12 H12 113.2 . . ?
C0AA C12 C29 104.88(15) . . ?
C0AA C12 H12 113.2 . . ?
C18 C12 C29 105.52(14) . . ?
C18 C12 C0AA 106.25(16) . . ?
C18 C12 H12 113.2 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C13 C18 C12 113.06(16) . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 C12 127.1(2) . . ?
C0AA C23 H23 120.2 . . ?
C0AA C23 C22 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119.3(2) . . ?
C27 C28 H28 120.4 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.97(19) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.9(3) . . ?
C16 C17 H17 120.5 . . ?
Fe1 C1 H1 125.6 . . ?
C5 C1 Fe1 71.06(16) . . ?
C5 C1 H1 125.8 . . ?
C5 C1 C2 108.4(3) . . ?
C2 C1 Fe1 69.13(18) . . ?
C2 C1 H1 125.8 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 69.66(17) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 Fe1 70.49(16) . . ?
C4 C5 C1 109.3(3) . . ?
C4 C5 H5 125.3 . . ?
Fe1 C4 H4 126.1 . . ?
C5 C4 Fe1 70.66(16) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 C3 109.7(3) . . ?
C3 C4 Fe1 69.63(16) . . ?
C3 C4 H4 125.2 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
Fe1 C6 H6 125.4 . . ?
C10 C6 Fe1 70.16(18) . . ?
C10 C6 H6 125.5 . . ?
C7 C6 Fe1 70.59(19) . . ?
C7 C6 H6 125.5 . . ?
C7 C6 C10 109.1(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
Fe1 C10 H10 125.1 . . ?
C6 C10 Fe1 70.59(18) . . ?
C6 C10 H10 126.5 . . ?
C6 C10 C9 107.1(4) . . ?
C9 C10 Fe1 69.42(19) . . ?
C9 C10 H10 126.5 . . ?
Fe1 C7 H7 125.3 . . ?
C6 C7 Fe1 71.14(18) . . ?
C6 C7 H7 125.0 . . ?
C6 C7 C8 110.1(4) . . ?
C8 C7 Fe1 70.2(2) . . ?
C8 C7 H7 125.0 . . ?
Fe1 C2 H2 125.1 . . ?
C1 C2 Fe1 69.78(16) . . ?
C1 C2 H2 127.3 . . ?
C1 C2 C3 105.5(3) . . ?
C3 C2 Fe1 69.49(17) . . ?
C3 C2 H2 127.3 . . ?
Fe1 C3 H3 125.5 . . ?
C4 C3 Fe1 70.82(16) . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 Fe1 68.83(16) . . ?
C2 C3 H3 126.4 . . ?
Fe1 C9 H9 125.2 . . ?
C10 C9 Fe1 69.7(2) . . ?
C10 C9 H9 127.2 . . ?
C8 C9 Fe1 69.5(2) . . ?
C8 C9 C10 105.6(4) . . ?
C8 C9 H9 127.2 . . ?
Fe1 C8 H8 125.9 . . ?
C7 C8 Fe1 71.1(2) . . ?
C7 C8 C9 108.2(4) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Fe1 70.1(2) . . ?
C9 C8 H8 125.9 . . ?

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
Fe1 C1 C5 C4 59.5(2) . . . . ?
Fe1 C1 C2 C3 -60.70(19) . . . . ?
Fe1 C5 C4 C3 58.9(2) . . . . ?
Fe1 C4 C3 C2 59.49(19) . . . . ?
Fe1 C6 C10 C9 60.1(2) . . . . ?
Fe1 C6 C7 C8 -59.6(3) . . . . ?
Fe1 C10 C9 C8 60.6(2) . . . . ?
Fe1 C7 C8 C9 -60.6(3) . . . . ?
Fe1 C2 C3 C4 -60.8(2) . . . . ?
Fe1 C9 C8 C7 61.2(3) . . . . ?
C24 C29 C12 C0AA -56.50(19) . . . . ?
C24 C29 C12 C18 55.5(2) . . . . ?
C24 C29 C28 C27 1.3(3) . . . . ?
C24 C11 C13 C18 55.6(2) . . . . ?
C24 C11 C13 C14 -124.0(2) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C19 C11 C13 C18 -55.4(2) . . . . ?
C19 C11 C13 C14 125.1(2) . . . . ?
C19 C0AA C12 C29 55.9(2) . . . . ?
C19 C0AA C12 C18 -55.6(2) . . . . ?
C19 C0AA C23 C22 -0.9(3) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C29 C24 C11 C19 55.94(19) . . . . ?
C29 C24 C11 C13 -56.14(19) . . . . ?
C29 C24 C25 C26 -0.3(3) . . . . ?
C29 C12 C18 C13 -56.0(2) . . . . ?
C29 C12 C18 C17 123.5(2) . . . . ?
C29 C28 C27 C26 -1.3(4) . . . . ?
C11 C24 C29 C12 0.5(2) . . . . ?
C11 C24 C29 C28 -179.06(17) . . . . ?
C11 C24 C25 C26 177.98(19) . . . . ?
C11 C19 C0AA C12 0.6(2) . . . . ?
C11 C19 C0AA C23 178.03(17) . . . . ?
C11 C19 C20 C21 -176.55(18) . . . . ?
C11 C13 C18 C12 0.4(2) . . . . ?
C11 C13 C18 C17 -179.20(19) . . . . ?
C11 C13 C14 C15 178.6(2) . . . . ?
C0AA C19 C11 C24 -56.66(19) . . . . ?
C0AA C19 C11 C13 54.8(2) . . . . ?
C0AA C19 C20 C21 -0.2(3) . . . . ?
C0AA C12 C18 C13 55.0(2) . . . . ?
C0AA C12 C18 C17 -125.5(2) . . . . ?
C0AA C23 C22 C21 -0.5(3) . . . . ?
C13 C18 C17 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C12 C29 C28 C27 -178.1(2) . . . . ?
C12 C0AA C23 C22 176.14(19) . . . . ?
C12 C18 C17 C16 -179.7(2) . . . . ?
C25 C24 C29 C12 179.00(17) . . . . ?
C25 C24 C29 C28 -0.5(3) . . . . ?
C25 C24 C11 C19 -122.49(19) . . . . ?
C25 C24 C11 C13 125.43(19) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C23 C0AA C12 C29 -121.3(2) . . . . ?
C23 C0AA C12 C18 127.2(2) . . . . ?
C23 C22 C21 C20 1.6(3) . . . . ?
C20 C19 C11 C24 119.93(19) . . . . ?
C20 C19 C11 C13 -128.60(19) . . . . ?
C20 C19 C0AA C12 -176.17(17) . . . . ?
C20 C19 C0AA C23 1.2(3) . . . . ?
C28 C29 C12 C0AA 123.0(2) . . . . ?
C28 C29 C12 C18 -125.0(2) . . . . ?
C14 C13 C18 C12 180.00(18) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C17 C16 C15 C14 -1.2(5) . . . . ?
C1 C5 C4 Fe1 -59.01(19) . . . . ?
C1 C5 C4 C3 -0.2(3) . . . . ?
C1 C2 C3 Fe1 60.90(18) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C5 C1 C2 Fe1 60.48(19) . . . . ?
C5 C1 C2 C3 -0.2(3) . . . . ?
C5 C4 C3 Fe1 -59.5(2) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C6 C10 C9 Fe1 -60.9(2) . . . . ?
C6 C10 C9 C8 -0.3(4) . . . . ?
C6 C7 C8 Fe1 60.2(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C10 C6 C7 Fe1 59.8(2) . . . . ?
C10 C6 C7 C8 0.2(4) . . . . ?
C10 C9 C8 Fe1 -60.8(2) . . . . ?
C10 C9 C8 C7 0.4(4) . . . . ?
C7 C6 C10 Fe1 -60.1(2) . . . . ?
C7 C6 C10 C9 0.0(4) . . . . ?
C2 C1 C5 Fe1 -59.28(19) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1839843'
loop_
_audit_author_name
_audit_author_address
'Ajeet Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        FCC2trip
_chemical_formula_moiety         'C24 H18 Fe2, 2(C20 H14)'
_chemical_formula_sum            'C64 H46 Fe2'
_chemical_formula_weight         926.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 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'

_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                   13.3320(15)
_cell_length_b                   13.4018(12)
_cell_length_c                   16.138(2)
_cell_angle_alpha                95.029(9)
_cell_angle_beta                 105.145(11)
_cell_angle_gamma                119.521(10)
_cell_volume                     2340.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.7986
_cell_measurement_theta_min      3.0286
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_preparation       CHCl3-Hexane
_exptl_crystal_recrystallization_method CHCL3-Hexane
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_unetI/netI     0.1770
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    6.00   32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -57.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534    0.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534    0.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00  -12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534    0.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -56.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -37.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  178.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   58.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -99.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -11.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534   77.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega   -8.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534   37.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega  -10.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -99.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega  -78.00  -53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9065  127.0000   42.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega  -88.00  -53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9065  143.0000 -148.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0198524000
_diffrn_orient_matrix_UB_12      -0.0182612000
_diffrn_orient_matrix_UB_13      -0.0469813000
_diffrn_orient_matrix_UB_21      0.0046335000
_diffrn_orient_matrix_UB_22      0.0545201000
_diffrn_orient_matrix_UB_23      -0.0029484000
_diffrn_orient_matrix_UB_31      0.0620313000
_diffrn_orient_matrix_UB_32      0.0256166000
_diffrn_orient_matrix_UB_33      0.0026127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3258
_reflns_number_total             8192
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C004(H004), C006(H006), C00E(H00E), C00G(H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00H(H00H), C00M(H00M), C00P(H00P), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U)
;
_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 0.20426(10) 0.94095(10) 0.54420(8) 0.0552(4) Uani 1 1 d . . . . .
Fe02 Fe -0.09214(10) 0.67464(10) -0.04722(8) 0.0593(4) Uani 1 1 d . . . . .
C003 C 0.5412(7) 0.7284(7) 0.9958(5) 0.0471(19) Uani 1 1 d . . . . .
C004 C 0.3520(7) 0.6516(7) 0.4141(5) 0.053(2) Uani 1 1 d . . . . .
H004 H 0.421295 0.724083 0.410056 0.064 Uiso 1 1 calc R . . . .
C005 C 0.2435(6) 0.5567(7) 0.5121(5) 0.047(2) Uani 1 1 d . . . . .
C006 C 0.1695(7) 0.4608(7) 0.4250(5) 0.051(2) Uani 1 1 d . . . . .
H006 H 0.099890 0.388259 0.428728 0.061 Uiso 1 1 calc R . . . .
C007 C 0.6427(7) 0.7560(7) 1.1515(5) 0.0492(19) Uani 1 1 d . . . . .
C008 C 0.3610(6) 0.5439(7) 0.3950(5) 0.0469(19) Uani 1 1 d . . . . .
C009 C 0.6475(6) 0.8295(6) 0.9948(5) 0.0442(18) Uani 1 1 d . . . . .
C00A C 0.1308(6) 0.5171(6) 0.3578(5) 0.0463(19) Uani 1 1 d . . . . .
C00B C 0.1100(7) 0.8827(8) 0.1186(7) 0.058(2) Uani 1 1 d . . . . .
C00C C 0.2220(7) 0.5535(8) 0.5906(6) 0.057(2) Uani 1 1 d . . . . .
H00C H 0.155434 0.485691 0.594758 0.068 Uiso 1 1 calc R . . . .
C00D C 0.2906(7) 1.0276(7) 0.4630(6) 0.055(2) Uani 1 1 d . . . . .
C00E C 0.7206(6) 0.9224(6) 1.0856(5) 0.0460(19) Uani 1 1 d . . . . .
H00E H 0.794779 0.993885 1.085773 0.055 Uiso 1 1 calc R . . . .
C00F C 0.5256(7) 0.8472(7) 1.1083(5) 0.050(2) Uani 1 1 d . . . . .
C00G C 0.5256(6) 0.7342(6) 1.0870(5) 0.050(2) Uani 1 1 d . . . . .
H00G H 0.451829 0.663211 1.087878 0.060 Uiso 1 1 calc R . . . .
C00H C 0.6390(7) 1.0562(7) 1.1183(5) 0.054(2) Uani 1 1 d . . . . .
H00H H 0.708371 1.123441 1.116617 0.065 Uiso 1 1 calc R . . . .
C00I C 0.2431(7) 0.9945(7) 0.3677(7) 0.061(2) Uani 1 1 d . . . . .
C00J C 0.2260(7) 0.6202(7) 0.3496(5) 0.050(2) Uani 1 1 d . . . . .
C00K C 0.3421(6) 0.6608(7) 0.5055(5) 0.0439(19) Uani 1 1 d . . . . .
C00L C 0.2042(7) 0.9657(7) 0.2884(7) 0.059(2) Uani 1 1 d . . . . .
C00M C 0.4174(7) 0.7564(7) 0.5769(6) 0.055(2) Uani 1 1 d . . . . .
H00M H 0.483120 0.824556 0.572352 0.066 Uiso 1 1 calc R . . . .
C00N C 0.7485(7) 0.8571(7) 1.1511(5) 0.050(2) Uani 1 1 d . . . . .
C00O C 0.6295(7) 0.9480(7) 1.1067(5) 0.0484(19) Uani 1 1 d . . . . .
C00P C 0.6756(7) 0.8387(7) 0.9203(6) 0.053(2) Uani 1 1 d . . . . .
H00P H 0.745195 0.906495 0.919511 0.064 Uiso 1 1 calc R . . . .
C00Q C 0.2621(6) 0.4403(6) 0.4013(5) 0.0441(18) Uani 1 1 d . . . . .
C00R C 0.2023(8) 0.6838(7) 0.2934(5) 0.061(2) Uani 1 1 d . . . . .
H00R H 0.267072 0.753134 0.289093 0.073 Uiso 1 1 calc R . . . .
C00S C 0.3401(9) 1.1125(8) 0.6084(7) 0.080(3) Uani 1 1 d . . . . .
H00S H 0.347394 1.157369 0.659545 0.096 Uiso 1 1 calc R . . . .
C00T C 0.4572(7) 0.5413(7) 0.3793(5) 0.054(2) Uani 1 1 d . . . . .
H00T H 0.523292 0.609974 0.375527 0.065 Uiso 1 1 calc R . . . .
C00U C 0.4309(8) 0.8546(8) 1.1232(5) 0.063(2) Uani 1 1 d . . . . .
H00U H 0.361329 0.787327 1.124692 0.076 Uiso 1 1 calc R . . . .
C00V C 0.2584(8) 0.3353(7) 0.3884(5) 0.059(2) Uani 1 1 d . . . . .
H00V H 0.190856 0.265819 0.389722 0.071 Uiso 1 1 calc R . . . .
C00W C 0.4645(7) 0.6348(7) 0.9217(6) 0.056(2) Uani 1 1 d . . . . .
H00W H 0.394627 0.567123 0.922456 0.067 Uiso 1 1 calc R . . . .
C00X C 0.1544(7) 0.9232(8) 0.1965(7) 0.063(2) Uani 1 1 d . . . . .
C00Y C 0.2984(8) 0.6501(9) 0.6635(6) 0.067(2) Uani 1 1 d . . . . .
H00Y H 0.284542 0.646805 0.717081 0.080 Uiso 1 1 calc R . . . .
C00Z C -0.1796(7) 0.5893(7) 0.0346(6) 0.063(2) Uani 1 1 d . . . . .
H00Z H -0.157811 0.619731 0.094963 0.075 Uiso 1 1 calc R . . . .
C010 C 0.0599(7) 0.8365(7) 0.0249(6) 0.060(2) Uani 1 1 d . . . . .
C011 C 0.3962(8) 0.7522(8) 0.6565(6) 0.065(2) Uani 1 1 d . . . . .
H011 H 0.447466 0.817799 0.705261 0.078 Uiso 1 1 calc R . . . .
C012 C 0.0098(7) 0.4778(7) 0.3067(5) 0.058(2) Uani 1 1 d . . . . .
H012 H -0.055490 0.408818 0.310938 0.070 Uiso 1 1 calc R . . . .
C013 C 0.0500(7) 0.7807(7) 0.4715(6) 0.064(2) Uani 1 1 d . . . . .
H013 H 0.027143 0.746673 0.411694 0.077 Uiso 1 1 calc R . . . .
C014 C 0.3902(8) 1.0421(10) 0.6063(7) 0.087(3) Uani 1 1 d . . . . .
H014 H 0.435139 1.031334 0.655404 0.104 Uiso 1 1 calc R . . . .
C015 C 0.3564(8) 0.3331(8) 0.3734(5) 0.064(2) Uani 1 1 d . . . . .
H015 H 0.355553 0.262979 0.366479 0.077 Uiso 1 1 calc R . . . .
C016 C 0.0816(8) 0.6442(8) 0.2432(6) 0.072(3) Uani 1 1 d . . . . .
H016 H 0.064859 0.686851 0.205354 0.086 Uiso 1 1 calc R . . . .
C017 C 0.2766(8) 1.1043(7) 0.5204(7) 0.070(3) Uani 1 1 d . . . . .
H017 H 0.234004 1.141287 0.503084 0.084 Uiso 1 1 calc R . . . .
C018 C 0.4952(8) 0.6448(8) 0.8455(6) 0.064(2) Uani 1 1 d . . . . .
H018 H 0.444979 0.582889 0.794176 0.077 Uiso 1 1 calc R . . . .
C019 C 0.5985(8) 0.7449(8) 0.8450(6) 0.062(2) Uani 1 1 d . . . . .
H019 H 0.617073 0.749925 0.793288 0.074 Uiso 1 1 calc R . . . .
C01A C 0.0179(8) 0.8546(9) 0.5062(8) 0.078(3) Uani 1 1 d . . . . .
H01A H -0.031254 0.878457 0.473403 0.093 Uiso 1 1 calc R . . . .
C01B C 0.6529(8) 0.6848(8) 1.2059(6) 0.065(2) Uani 1 1 d . . . . .
H01B H 0.582747 0.617630 1.206764 0.078 Uiso 1 1 calc R . . . .
C01C C -0.2596(8) 0.5995(9) -0.0342(7) 0.075(3) Uani 1 1 d . . . . .
H01C H -0.300373 0.637865 -0.028013 0.090 Uiso 1 1 calc R . . . .
C01D C 0.5447(8) 1.0638(8) 1.1323(5) 0.068(2) Uani 1 1 d . . . . .
H01D H 0.550553 1.136384 1.139282 0.082 Uiso 1 1 calc R . . . .
C01E C 0.4418(8) 0.9647(9) 1.1361(6) 0.067(2) Uani 1 1 d . . . . .
H01E H 0.379850 0.971148 1.147108 0.081 Uiso 1 1 calc R . . . .
C01F C 0.7699(9) 0.7149(9) 1.2595(6) 0.079(3) Uani 1 1 d . . . . .
H01F H 0.777375 0.668039 1.296870 0.095 Uiso 1 1 calc R . . . .
C01G C -0.0266(8) 0.8485(7) -0.0368(7) 0.069(3) Uani 1 1 d . . . . .
H01G H -0.062419 0.888789 -0.022303 0.083 Uiso 1 1 calc R . . . .
C01H C -0.1375(8) 0.5252(8) -0.0028(8) 0.076(3) Uani 1 1 d . . . . .
H01H H -0.082909 0.505808 0.028093 0.092 Uiso 1 1 calc R . . . .
C01I C 0.0906(8) 0.7697(9) -0.0264(7) 0.080(3) Uani 1 1 d . . . . .
H01I H 0.146124 0.747487 -0.003769 0.096 Uiso 1 1 calc R . . . .
C01J C 0.3609(7) 0.9908(8) 0.5172(6) 0.066(2) Uani 1 1 d . . . . .
H01J H 0.383956 0.940769 0.497058 0.079 Uiso 1 1 calc R . . . .
C01K C 0.4546(8) 0.4368(8) 0.3691(5) 0.063(2) Uani 1 1 d . . . . .
H01K H 0.519889 0.435864 0.359281 0.075 Uiso 1 1 calc R . . . .
C01L C 0.1212(8) 0.7672(8) 0.5415(8) 0.075(3) Uani 1 1 d . . . . .
H01L H 0.154481 0.721122 0.536515 0.090 Uiso 1 1 calc R . . . .
C01M C 0.8653(7) 0.8863(8) 1.2035(6) 0.065(2) Uani 1 1 d . . . . .
H01M H 0.935866 0.952871 1.202461 0.078 Uiso 1 1 calc R . . . .
C01N C -0.0126(8) 0.5416(8) 0.2500(6) 0.069(3) Uani 1 1 d . . . . .
H01N H -0.093379 0.514447 0.215740 0.083 Uiso 1 1 calc R . . . .
C01O C 0.8735(9) 0.8130(9) 1.2575(6) 0.075(3) Uani 1 1 d . . . . .
H01O H 0.950563 0.830886 1.292716 0.091 Uiso 1 1 calc R . . . .
C01P C 0.1373(9) 0.8310(10) 0.6204(8) 0.095(4) Uani 1 1 d . . . . .
H01P H 0.182446 0.836011 0.677099 0.114 Uiso 1 1 calc R . . . .
C01Q C 0.0225(10) 0.7437(10) -0.1162(8) 0.099(4) Uani 1 1 d . . . . .
H01Q H 0.025756 0.701698 -0.163442 0.119 Uiso 1 1 calc R . . . .
C01R C -0.2675(8) 0.5421(9) -0.1135(8) 0.090(3) Uani 1 1 d . . . . .
H01R H -0.314844 0.534993 -0.170032 0.108 Uiso 1 1 calc R . . . .
C01S C -0.0517(10) 0.7917(10) -0.1232(8) 0.097(4) Uani 1 1 d . . . . .
H01S H -0.106722 0.786533 -0.175163 0.117 Uiso 1 1 calc R . . . .
C01T C 0.0719(11) 0.8872(8) 0.5987(9) 0.092(4) Uani 1 1 d . . . . .
H01T H 0.065819 0.936809 0.638426 0.111 Uiso 1 1 calc R . . . .
C01U C -0.1921(11) 0.4966(8) -0.0937(9) 0.094(3) Uani 1 1 d . . . . .
H01U H -0.180671 0.454101 -0.135113 0.113 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C00D 2.032(8) . ?
Fe01 C00S 2.034(9) . ?
Fe01 C013 2.040(8) . ?
Fe01 C014 2.035(9) . ?
Fe01 C017 2.032(8) . ?
Fe01 C01A 2.034(8) . ?
Fe01 C01J 2.038(8) . ?
Fe01 C01L 2.016(8) . ?
Fe01 C01P 2.019(9) . ?
Fe01 C01T 2.019(9) . ?
Fe02 C00Z 2.041(8) . ?
Fe02 C010 2.039(9) . ?
Fe02 C01C 2.027(8) . ?
Fe02 C01G 2.017(8) . ?
Fe02 C01H 2.043(9) . ?
Fe02 C01I 2.027(8) . ?
Fe02 C01Q 2.027(9) . ?
Fe02 C01R 2.009(9) . ?
Fe02 C01S 2.026(9) . ?
Fe02 C01U 2.016(9) . ?
C003 C009 1.402(9) . ?
C003 C00G 1.541(10) . ?
C003 C00W 1.372(10) . ?
C004 H004 0.9800 . ?
C004 C008 1.518(10) . ?
C004 C00J 1.548(10) . ?
C004 C00K 1.514(10) . ?
C005 C006 1.520(10) . ?
C005 C00C 1.369(10) . ?
C005 C00K 1.406(9) . ?
C006 H006 0.9800 . ?
C006 C00A 1.499(9) . ?
C006 C00Q 1.519(9) . ?
C007 C00G 1.500(10) . ?
C007 C00N 1.396(10) . ?
C007 C01B 1.383(10) . ?
C008 C00Q 1.402(9) . ?
C008 C00T 1.387(9) . ?
C009 C00E 1.545(10) . ?
C009 C00P 1.348(9) . ?
C00A C00J 1.389(9) . ?
C00A C012 1.397(9) . ?
C00B C00X 1.183(11) . ?
C00B C010 1.421(12) . ?
C00C H00C 0.9300 . ?
C00C C00Y 1.381(11) . ?
C00D C00I 1.435(12) . ?
C00D C017 1.437(11) . ?
C00D C01J 1.411(10) . ?
C00E H00E 0.9800 . ?
C00E C00N 1.516(10) . ?
C00E C00O 1.521(9) . ?
C00F C00G 1.523(10) . ?
C00F C00O 1.387(10) . ?
C00F C00U 1.394(9) . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9300 . ?
C00H C00O 1.384(10) . ?
C00H C01D 1.383(10) . ?
C00I C00L 1.194(11) . ?
C00J C00R 1.379(10) . ?
C00K C00M 1.358(10) . ?
C00L C00X 1.389(13) . ?
C00M H00M 0.9300 . ?
C00M C011 1.385(10) . ?
C00N C01M 1.395(10) . ?
C00P H00P 0.9300 . ?
C00P C019 1.385(10) . ?
C00Q C00V 1.380(10) . ?
C00R H00R 0.9300 . ?
C00R C016 1.390(10) . ?
C00S H00S 0.9300 . ?
C00S C014 1.403(12) . ?
C00S C017 1.414(12) . ?
C00T H00T 0.9300 . ?
C00T C01K 1.378(10) . ?
C00U H00U 0.9300 . ?
C00U C01E 1.400(11) . ?
C00V H00V 0.9300 . ?
C00V C015 1.404(10) . ?
C00W H00W 0.9300 . ?
C00W C018 1.392(10) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.390(11) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.392(11) . ?
C00Z C01H 1.408(11) . ?
C010 C01G 1.399(11) . ?
C010 C01I 1.436(12) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01N 1.380(10) . ?
C013 H013 0.9300 . ?
C013 C01A 1.387(12) . ?
C013 C01L 1.362(11) . ?
C014 H014 0.9300 . ?
C014 C01J 1.401(12) . ?
C015 H015 0.9300 . ?
C015 C01K 1.386(10) . ?
C016 H016 0.9300 . ?
C016 C01N 1.370(10) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C019 1.372(10) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01T 1.397(13) . ?
C01B H01B 0.9300 . ?
C01B C01F 1.399(11) . ?
C01C H01C 0.9300 . ?
C01C C01R 1.384(13) . ?
C01D H01D 0.9300 . ?
C01D C01E 1.383(11) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01O 1.371(11) . ?
C01G H01G 0.9300 . ?
C01G C01S 1.398(13) . ?
C01H H01H 0.9300 . ?
C01H C01U 1.378(13) . ?
C01I H01I 0.9300 . ?
C01I C01Q 1.399(13) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01P 1.372(13) . ?
C01M H01M 0.9300 . ?
C01M C01O 1.393(11) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01T 1.410(14) . ?
C01Q H01Q 0.9300 . ?
C01Q C01S 1.410(14) . ?
C01R H01R 0.9300 . ?
C01R C01U 1.399(13) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 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
C00D Fe01 C00S 68.4(4) . . ?
C00D Fe01 C013 109.9(4) . . ?
C00D Fe01 C014 68.3(3) . . ?
C00D Fe01 C01A 119.9(4) . . ?
C00D Fe01 C01J 40.6(3) . . ?
C00S Fe01 C013 170.0(4) . . ?
C00S Fe01 C014 40.3(4) . . ?
C00S Fe01 C01J 67.7(4) . . ?
C014 Fe01 C013 149.1(5) . . ?
C014 Fe01 C01J 40.2(3) . . ?
C017 Fe01 C00D 41.4(3) . . ?
C017 Fe01 C00S 40.7(3) . . ?
C017 Fe01 C013 131.6(4) . . ?
C017 Fe01 C014 68.7(4) . . ?
C017 Fe01 C01A 111.0(4) . . ?
C017 Fe01 C01J 68.8(3) . . ?
C01A Fe01 C00S 131.8(5) . . ?
C01A Fe01 C013 39.8(3) . . ?
C01A Fe01 C014 168.1(5) . . ?
C01A Fe01 C01J 151.6(4) . . ?
C01J Fe01 C013 117.8(4) . . ?
C01L Fe01 C00D 129.3(4) . . ?
C01L Fe01 C00S 149.4(4) . . ?
C01L Fe01 C013 39.2(3) . . ?
C01L Fe01 C014 116.5(4) . . ?
C01L Fe01 C017 168.7(4) . . ?
C01L Fe01 C01A 66.2(4) . . ?
C01L Fe01 C01J 108.1(4) . . ?
C01L Fe01 C01P 39.8(4) . . ?
C01L Fe01 C01T 67.1(4) . . ?
C01P Fe01 C00D 165.6(5) . . ?
C01P Fe01 C00S 116.9(4) . . ?
C01P Fe01 C013 67.3(4) . . ?
C01P Fe01 C014 106.4(4) . . ?
C01P Fe01 C017 150.8(5) . . ?
C01P Fe01 C01A 67.7(4) . . ?
C01P Fe01 C01J 127.0(5) . . ?
C01T Fe01 C00D 152.6(5) . . ?
C01T Fe01 C00S 109.2(4) . . ?
C01T Fe01 C013 67.6(4) . . ?
C01T Fe01 C014 128.6(5) . . ?
C01T Fe01 C017 118.5(4) . . ?
C01T Fe01 C01A 40.3(4) . . ?
C01T Fe01 C01J 165.9(5) . . ?
C01T Fe01 C01P 40.9(4) . . ?
C00Z Fe02 C01H 40.3(3) . . ?
C010 Fe02 C00Z 109.6(3) . . ?
C010 Fe02 C01H 122.1(4) . . ?
C01C Fe02 C00Z 40.0(3) . . ?
C01C Fe02 C010 126.2(4) . . ?
C01C Fe02 C01H 67.8(4) . . ?
C01G Fe02 C00Z 121.2(4) . . ?
C01G Fe02 C010 40.3(3) . . ?
C01G Fe02 C01C 107.7(4) . . ?
C01G Fe02 C01H 156.2(5) . . ?
C01G Fe02 C01I 67.9(4) . . ?
C01G Fe02 C01Q 67.7(4) . . ?
C01G Fe02 C01S 40.5(4) . . ?
C01I Fe02 C00Z 128.9(4) . . ?
C01I Fe02 C010 41.4(3) . . ?
C01I Fe02 C01C 165.2(4) . . ?
C01I Fe02 C01H 110.1(4) . . ?
C01I Fe02 C01Q 40.4(4) . . ?
C01Q Fe02 C00Z 165.4(5) . . ?
C01Q Fe02 C010 68.8(4) . . ?
C01Q Fe02 C01C 152.7(5) . . ?
C01Q Fe02 C01H 127.2(5) . . ?
C01R Fe02 C00Z 67.2(4) . . ?
C01R Fe02 C010 162.3(5) . . ?
C01R Fe02 C01C 40.1(4) . . ?
C01R Fe02 C01G 125.0(5) . . ?
C01R Fe02 C01H 67.6(4) . . ?
C01R Fe02 C01I 154.1(5) . . ?
C01R Fe02 C01Q 118.8(5) . . ?
C01R Fe02 C01S 105.7(4) . . ?
C01R Fe02 C01U 40.7(4) . . ?
C01S Fe02 C00Z 153.5(5) . . ?
C01S Fe02 C010 68.9(4) . . ?
C01S Fe02 C01C 118.0(5) . . ?
C01S Fe02 C01H 162.9(5) . . ?
C01S Fe02 C01I 68.6(4) . . ?
C01S Fe02 C01Q 40.7(4) . . ?
C01U Fe02 C00Z 67.1(4) . . ?
C01U Fe02 C010 156.0(5) . . ?
C01U Fe02 C01C 67.7(4) . . ?
C01U Fe02 C01G 162.4(5) . . ?
C01U Fe02 C01H 39.7(4) . . ?
C01U Fe02 C01I 120.7(5) . . ?
C01U Fe02 C01Q 108.0(5) . . ?
C01U Fe02 C01S 125.2(5) . . ?
C009 C003 C00G 113.1(7) . . ?
C00W C003 C009 121.1(7) . . ?
C00W C003 C00G 125.7(7) . . ?
C008 C004 H004 112.8 . . ?
C008 C004 C00J 107.0(6) . . ?
C00J C004 H004 112.8 . . ?
C00K C004 H004 112.8 . . ?
C00K C004 C008 105.6(6) . . ?
C00K C004 C00J 105.2(6) . . ?
C00C C005 C006 128.2(7) . . ?
C00C C005 C00K 119.4(8) . . ?
C00K C005 C006 112.4(7) . . ?
C005 C006 H006 113.0 . . ?
C00A C006 C005 105.4(6) . . ?
C00A C006 H006 113.0 . . ?
C00A C006 C00Q 106.9(6) . . ?
C00Q C006 C005 105.0(6) . . ?
C00Q C006 H006 113.0 . . ?
C00N C007 C00G 113.7(7) . . ?
C01B C007 C00G 126.4(7) . . ?
C01B C007 C00N 119.9(7) . . ?
C00Q C008 C004 112.8(6) . . ?
C00T C008 C004 127.3(7) . . ?
C00T C008 C00Q 119.8(7) . . ?
C003 C009 C00E 112.1(7) . . ?
C00P C009 C003 120.9(8) . . ?
C00P C009 C00E 127.1(7) . . ?
C00J C00A C006 115.4(6) . . ?
C00J C00A C012 118.6(7) . . ?
C012 C00A C006 126.0(7) . . ?
C00X C00B C010 178.4(9) . . ?
C005 C00C H00C 119.7 . . ?
C005 C00C C00Y 120.5(8) . . ?
C00Y C00C H00C 119.7 . . ?
C00I C00D Fe01 126.6(6) . . ?
C00I C00D C017 126.7(8) . . ?
C017 C00D Fe01 69.3(4) . . ?
C01J C00D Fe01 69.9(5) . . ?
C01J C00D C00I 125.6(9) . . ?
C01J C00D C017 107.7(8) . . ?
C009 C00E H00E 113.0 . . ?
C00N C00E C009 104.8(6) . . ?
C00N C00E H00E 113.0 . . ?
C00N C00E C00O 107.2(6) . . ?
C00O C00E C009 105.3(6) . . ?
C00O C00E H00E 113.0 . . ?
C00O C00F C00G 113.5(6) . . ?
C00O C00F C00U 120.2(8) . . ?
C00U C00F C00G 126.2(7) . . ?
C003 C00G H00G 113.1 . . ?
C007 C00G C003 105.4(6) . . ?
C007 C00G C00F 106.6(6) . . ?
C007 C00G H00G 113.1 . . ?
C00F C00G C003 104.8(6) . . ?
C00F C00G H00G 113.1 . . ?
C00O C00H H00H 120.2 . . ?
C00O C00H C01D 119.7(8) . . ?
C01D C00H H00H 120.2 . . ?
C00L C00I C00D 178.9(10) . . ?
C00A C00J C004 110.7(6) . . ?
C00R C00J C004 128.1(7) . . ?
C00R C00J C00A 121.1(7) . . ?
C005 C00K C004 113.1(7) . . ?
C00M C00K C004 126.4(7) . . ?
C00M C00K C005 120.4(7) . . ?
C00I C00L C00X 175.6(10) . . ?
C00K C00M H00M 120.0 . . ?
C00K C00M C011 120.0(8) . . ?
C011 C00M H00M 120.0 . . ?
C007 C00N C00E 112.8(6) . . ?
C01M C00N C007 120.9(7) . . ?
C01M C00N C00E 126.1(7) . . ?
C00F C00O C00E 113.0(7) . . ?
C00H C00O C00E 126.5(7) . . ?
C00H C00O C00F 120.3(7) . . ?
C009 C00P H00P 120.7 . . ?
C009 C00P C019 118.6(8) . . ?
C019 C00P H00P 120.7 . . ?
C008 C00Q C006 112.9(6) . . ?
C00V C00Q C006 127.1(7) . . ?
C00V C00Q C008 120.0(7) . . ?
C00J C00R H00R 120.1 . . ?
C00J C00R C016 119.9(8) . . ?
C016 C00R H00R 120.1 . . ?
Fe01 C00S H00S 126.7 . . ?
C014 C00S Fe01 69.9(6) . . ?
C014 C00S H00S 125.5 . . ?
C014 C00S C017 109.1(9) . . ?
C017 C00S Fe01 69.6(5) . . ?
C017 C00S H00S 125.5 . . ?
C008 C00T H00T 120.1 . . ?
C01K C00T C008 119.9(7) . . ?
C01K C00T H00T 120.1 . . ?
C00F C00U H00U 120.4 . . ?
C00F C00U C01E 119.2(8) . . ?
C01E C00U H00U 120.4 . . ?
C00Q C00V H00V 120.0 . . ?
C00Q C00V C015 120.1(7) . . ?
C015 C00V H00V 120.0 . . ?
C003 C00W H00W 121.3 . . ?
C003 C00W C018 117.5(7) . . ?
C018 C00W H00W 121.3 . . ?
C00B C00X C00L 177.5(10) . . ?
C00C C00Y H00Y 120.2 . . ?
C00C C00Y C011 119.6(8) . . ?
C011 C00Y H00Y 120.2 . . ?
Fe02 C00Z H00Z 126.4 . . ?
C01C C00Z Fe02 69.4(5) . . ?
C01C C00Z H00Z 125.8 . . ?
C01C C00Z C01H 108.3(9) . . ?
C01H C00Z Fe02 69.9(5) . . ?
C01H C00Z H00Z 125.8 . . ?
C00B C010 Fe02 127.7(6) . . ?
C00B C010 C01I 126.6(9) . . ?
C01G C010 Fe02 69.0(5) . . ?
C01G C010 C00B 127.7(9) . . ?
C01G C010 C01I 105.7(9) . . ?
C01I C010 Fe02 68.9(5) . . ?
C00M C011 C00Y 120.1(9) . . ?
C00M C011 H011 120.0 . . ?
C00Y C011 H011 120.0 . . ?
C00A C012 H012 120.1 . . ?
C01N C012 C00A 119.8(8) . . ?
C01N C012 H012 120.1 . . ?
Fe01 C013 H013 125.9 . . ?
C01A C013 Fe01 69.8(5) . . ?
C01A C013 H013 126.4 . . ?
C01L C013 Fe01 69.4(5) . . ?
C01L C013 H013 126.4 . . ?
C01L C013 C01A 107.2(9) . . ?
Fe01 C014 H014 125.8 . . ?
C00S C014 Fe01 69.8(5) . . ?
C00S C014 H014 126.0 . . ?
C01J C014 Fe01 70.0(5) . . ?
C01J C014 C00S 108.1(9) . . ?
C01J C014 H014 126.0 . . ?
C00V C015 H015 120.5 . . ?
C01K C015 C00V 119.1(8) . . ?
C01K C015 H015 120.5 . . ?
C00R C016 H016 120.4 . . ?
C01N C016 C00R 119.3(8) . . ?
C01N C016 H016 120.4 . . ?
Fe01 C017 H017 125.8 . . ?
C00D C017 Fe01 69.3(5) . . ?
C00D C017 H017 126.7 . . ?
C00S C017 Fe01 69.7(5) . . ?
C00S C017 C00D 106.6(9) . . ?
C00S C017 H017 126.7 . . ?
C00W C018 H018 119.6 . . ?
C019 C018 C00W 120.9(8) . . ?
C019 C018 H018 119.6 . . ?
C00P C019 H019 119.4 . . ?
C018 C019 C00P 121.1(8) . . ?
C018 C019 H019 119.4 . . ?
Fe01 C01A H01A 126.1 . . ?
C013 C01A Fe01 70.4(5) . . ?
C013 C01A H01A 125.8 . . ?
C013 C01A C01T 108.4(9) . . ?
C01T C01A Fe01 69.3(5) . . ?
C01T C01A H01A 125.8 . . ?
C007 C01B H01B 120.4 . . ?
C007 C01B C01F 119.3(8) . . ?
C01F C01B H01B 120.4 . . ?
Fe02 C01C H01C 125.7 . . ?
C00Z C01C Fe02 70.5(5) . . ?
C00Z C01C H01C 126.2 . . ?
C01R C01C Fe02 69.2(5) . . ?
C01R C01C C00Z 107.7(9) . . ?
C01R C01C H01C 126.2 . . ?
C00H C01D H01D 119.7 . . ?
C01E C01D C00H 120.6(8) . . ?
C01E C01D H01D 119.7 . . ?
C00U C01E H01E 120.0 . . ?
C01D C01E C00U 119.9(8) . . ?
C01D C01E H01E 120.0 . . ?
C01B C01F H01F 119.7 . . ?
C01O C01F C01B 120.5(9) . . ?
C01O C01F H01F 119.7 . . ?
Fe02 C01G H01G 126.2 . . ?
C010 C01G Fe02 70.7(5) . . ?
C010 C01G H01G 124.6 . . ?
C01S C01G Fe02 70.1(6) . . ?
C01S C01G C010 110.7(9) . . ?
C01S C01G H01G 124.6 . . ?
Fe02 C01H H01H 126.3 . . ?
C00Z C01H Fe02 69.8(5) . . ?
C00Z C01H H01H 126.4 . . ?
C01U C01H Fe02 69.1(6) . . ?
C01U C01H C00Z 107.2(9) . . ?
C01U C01H H01H 126.4 . . ?
Fe02 C01I H01I 126.1 . . ?
C010 C01I Fe02 69.8(5) . . ?
C010 C01I H01I 125.9 . . ?
C01Q C01I Fe02 69.8(5) . . ?
C01Q C01I C010 108.3(10) . . ?
C01Q C01I H01I 125.9 . . ?
Fe01 C01J H01J 126.6 . . ?
C00D C01J Fe01 69.5(4) . . ?
C00D C01J H01J 125.7 . . ?
C014 C01J Fe01 69.8(5) . . ?
C014 C01J C00D 108.6(9) . . ?
C014 C01J H01J 125.7 . . ?
C00T C01K C015 121.1(7) . . ?
C00T C01K H01K 119.4 . . ?
C015 C01K H01K 119.4 . . ?
Fe01 C01L H01L 125.4 . . ?
C013 C01L Fe01 71.4(5) . . ?
C013 C01L H01L 124.6 . . ?
C013 C01L C01P 110.8(10) . . ?
C01P C01L Fe01 70.2(6) . . ?
C01P C01L H01L 124.6 . . ?
C00N C01M H01M 120.9 . . ?
C01O C01M C00N 118.2(8) . . ?
C01O C01M H01M 120.9 . . ?
C012 C01N H01N 119.3 . . ?
C016 C01N C012 121.4(8) . . ?
C016 C01N H01N 119.3 . . ?
C01F C01O C01M 121.2(8) . . ?
C01F C01O H01O 119.4 . . ?
C01M C01O H01O 119.4 . . ?
Fe01 C01P H01P 125.3 . . ?
C01L C01P Fe01 70.0(5) . . ?
C01L C01P H01P 126.8 . . ?
C01L C01P C01T 106.5(9) . . ?
C01T C01P Fe01 69.5(5) . . ?
C01T C01P H01P 126.8 . . ?
Fe02 C01Q H01Q 126.5 . . ?
C01I C01Q Fe02 69.8(5) . . ?
C01I C01Q H01Q 125.7 . . ?
C01I C01Q C01S 108.6(10) . . ?
C01S C01Q Fe02 69.6(6) . . ?
C01S C01Q H01Q 125.7 . . ?
Fe02 C01R H01R 125.1 . . ?
C01C C01R Fe02 70.7(6) . . ?
C01C C01R H01R 125.9 . . ?
C01C C01R C01U 108.1(10) . . ?
C01U C01R Fe02 69.9(5) . . ?
C01U C01R H01R 125.9 . . ?
Fe02 C01S H01S 125.8 . . ?
C01G C01S Fe02 69.4(5) . . ?
C01G C01S C01Q 106.7(10) . . ?
C01G C01S H01S 126.7 . . ?
C01Q C01S Fe02 69.7(6) . . ?
C01Q C01S H01S 126.7 . . ?
Fe01 C01T H01T 125.2 . . ?
C01A C01T Fe01 70.4(5) . . ?
C01A C01T C01P 107.2(9) . . ?
C01A C01T H01T 126.4 . . ?
C01P C01T Fe01 69.6(6) . . ?
C01P C01T H01T 126.4 . . ?
Fe02 C01U H01U 125.3 . . ?
C01H C01U Fe02 71.2(6) . . ?
C01H C01U C01R 108.6(10) . . ?
C01H C01U H01U 125.7 . . ?
C01R C01U Fe02 69.4(6) . . ?
C01R C01U H01U 125.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1586857'
loop_
_audit_author_name
_audit_author_address
'Ajeet Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Cocrystal 4'
_chemical_formula_moiety         'C20 H18 Fe2, 2(C20 H14)'
_chemical_formula_sum            'C60 H46 Fe2'
_chemical_formula_weight         878.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.93360(10)
_cell_length_b                   8.41050(10)
_cell_length_c                   28.5683(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.5820(10)
_cell_angle_gamma                90
_cell_volume                     2142.31(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6494
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.0230
_cell_measurement_theta_min      5.1130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_preparation       'CHCl3 Hexane'
_exptl_crystal_recrystallization_method 'CHCl3 Hexane'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13762
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         71.287
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   53.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega  120.00  165.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  163.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega   93.00  168.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   97.00  129.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   25.00  124.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 12 omega   47.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega   59.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -113.0000 -164.0000 43

#__ type_ start__ end____ width___ exp.time_
 14 omega   46.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 17 omega   47.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega  -14.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -37.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 23 omega   12.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
 24 omega   -7.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 25 omega  -13.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
 26 omega  -68.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -30.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1482245000
_diffrn_orient_matrix_UB_12      0.0500658000
_diffrn_orient_matrix_UB_13      0.0263689000
_diffrn_orient_matrix_UB_21      -0.0809047000
_diffrn_orient_matrix_UB_22      0.0122735000
_diffrn_orient_matrix_UB_23      0.0459333000
_diffrn_orient_matrix_UB_31      0.0365379000
_diffrn_orient_matrix_UB_32      -0.1758003000
_diffrn_orient_matrix_UB_33      0.0107318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3679
_reflns_number_total             4112
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.042
_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)+(0.0990P)²+0.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C29(H29), C17(H17), C20(H20), C23(H23), C14(H14), C10(H10), C5(H5),
 C22(H22), C21(H21), C2(H2), C27(H27), C28(H28), C9(H9), C16(H16), C8(H8),
 C6(H6), C15(H15), C4(H4), C7(H7), C3(H3)
;
_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
Fe1 Fe 0.81007(4) 1.21961(4) 0.51370(2) 0.05127(16) Uani 1 1 d . . . . .
C25 C 0.6635(2) 0.5681(3) 0.65321(7) 0.0444(4) Uani 1 1 d . . . . .
C24 C 0.4748(2) 0.3611(3) 0.64860(7) 0.0443(5) Uani 1 1 d . . . . .
C30 C 0.7511(2) 0.4774(3) 0.68520(7) 0.0462(5) Uani 1 1 d . . . . .
C13 C 0.5484(3) 0.4778(3) 0.73865(8) 0.0509(5) Uani 1 1 d . . . . .
C18 C 0.4606(2) 0.5695(3) 0.70686(8) 0.0475(5) Uani 1 1 d . . . . .
C19 C 0.5618(3) 0.2690(3) 0.68052(8) 0.0469(5) Uani 1 1 d . . . . .
C26 C 0.7294(3) 0.6693(3) 0.62261(8) 0.0519(5) Uani 1 1 d . . . . .
H26 H 0.670380 0.730403 0.601532 0.062 Uiso 1 1 calc R . . . .
C1 C 0.9647(2) 1.0389(3) 0.51929(7) 0.0475(5) Uani 1 1 d . . . . .
C11 C 0.4960(2) 0.5399(3) 0.65595(7) 0.0445(5) Uani 1 1 d . . . . .
H11 H 0.434552 0.604063 0.633494 0.053 Uiso 1 1 calc R . . . .
C29 C 0.9060(3) 0.4886(3) 0.68639(8) 0.0565(6) Uani 1 1 d . . . . .
H29 H 0.965372 0.429067 0.707789 0.068 Uiso 1 1 calc R . . . .
C12 C 0.6581(3) 0.3697(3) 0.71523(8) 0.0503(5) Uani 1 1 d . . . . .
H12 H 0.719671 0.305684 0.737697 0.060 Uiso 1 1 calc R . . . .
C17 C 0.3523(3) 0.6704(3) 0.72249(10) 0.0599(6) Uani 1 1 d . . . . .
H17 H 0.294536 0.732694 0.701420 0.072 Uiso 1 1 calc R . . . .
C20 C 0.5537(3) 0.1054(3) 0.67897(8) 0.0558(6) Uani 1 1 d . . . . .
H20 H 0.611266 0.043817 0.700295 0.067 Uiso 1 1 calc R . . . .
C23 C 0.3800(3) 0.2900(3) 0.61496(9) 0.0518(5) Uani 1 1 d . . . . .
H23 H 0.322112 0.351495 0.593678 0.062 Uiso 1 1 calc R . . . .
C14 C 0.5281(3) 0.4873(4) 0.78632(9) 0.0652(7) Uani 1 1 d . . . . .
H14 H 0.587250 0.427326 0.807656 0.078 Uiso 1 1 calc R . . . .
C10 C 0.7570(3) 1.2637(3) 0.44463(9) 0.0602(6) Uani 1 1 d . . . . .
H10 H 0.792243 1.207342 0.419563 0.072 Uiso 1 1 calc R . . . .
C5 C 0.8291(3) 0.9945(4) 0.53897(10) 0.0703(8) Uani 1 1 d . . . . .
H5 H 0.768162 0.909259 0.529536 0.084 Uiso 1 1 calc R . . . .
C22 C 0.3720(3) 0.1249(3) 0.61327(9) 0.0602(6) Uani 1 1 d . . . . .
H22 H 0.308458 0.075601 0.590687 0.072 Uiso 1 1 calc R . . . .
C21 C 0.4576(3) 0.0340(3) 0.64482(9) 0.0604(6) Uani 1 1 d . . . . .
H21 H 0.451300 -0.076230 0.643335 0.073 Uiso 1 1 calc R . . . .
C2 C 1.0177(3) 1.1771(3) 0.54379(10) 0.0665(7) Uani 1 1 d . . . . .
H2 H 1.103965 1.233756 0.537942 0.080 Uiso 1 1 calc R . . . .
C27 C 0.8845(3) 0.6794(3) 0.62351(10) 0.0602(6) Uani 1 1 d . . . . .
H27 H 0.929894 0.746469 0.602746 0.072 Uiso 1 1 calc R . . . .
C28 C 0.9713(3) 0.5900(3) 0.65514(10) 0.0626(6) Uani 1 1 d . . . . .
H28 H 1.075254 0.597598 0.655587 0.075 Uiso 1 1 calc R . . . .
C9 C 0.8257(4) 1.3982(3) 0.46564(10) 0.0679(7) Uani 1 1 d . . . . .
H9 H 0.913189 1.446714 0.456835 0.081 Uiso 1 1 calc R . . . .
C16 C 0.3312(3) 0.6773(4) 0.77051(12) 0.0760(9) Uani 1 1 d . . . . .
H16 H 0.257369 0.743229 0.781390 0.091 Uiso 1 1 calc R . . . .
C8 C 0.7386(4) 1.4461(4) 0.50238(11) 0.0848(10) Uani 1 1 d . . . . .
H8 H 0.758474 1.531971 0.522310 0.102 Uiso 1 1 calc R . . . .
C6 C 0.6256(3) 1.2278(4) 0.46767(12) 0.0746(8) Uani 1 1 d . . . . .
H6 H 0.558610 1.145418 0.460519 0.089 Uiso 1 1 calc R . . . .
C15 C 0.4179(4) 0.5879(4) 0.80167(11) 0.0782(9) Uani 1 1 d . . . . .
H15 H 0.403001 0.594589 0.833531 0.094 Uiso 1 1 calc R . . . .
C4 C 0.8027(5) 1.1024(5) 0.57540(11) 0.1001(14) Uani 1 1 d . . . . .
H4 H 0.721592 1.099223 0.594278 0.120 Uiso 1 1 calc R . . . .
C7 C 0.6163(4) 1.3419(5) 0.50378(13) 0.0962(13) Uani 1 1 d . . . . .
H7 H 0.541409 1.346982 0.524933 0.115 Uiso 1 1 calc R . . . .
C3 C 0.9173(6) 1.2138(5) 0.57844(11) 0.0951(14) Uani 1 1 d . . . . .
H3 H 0.926429 1.297856 0.599589 0.114 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.053(2) . ?
Fe1 C10 2.035(3) . ?
Fe1 C5 2.029(3) . ?
Fe1 C2 2.027(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C8 2.029(3) . ?
Fe1 C6 2.044(3) . ?
Fe1 C4 2.024(3) . ?
Fe1 C7 2.019(3) . ?
Fe1 C3 2.030(3) . ?
C25 C30 1.393(3) . ?
C25 C26 1.378(3) . ?
C25 C11 1.522(3) . ?
C24 C19 1.396(3) . ?
C24 C11 1.528(3) . ?
C24 C23 1.377(3) . ?
C30 C29 1.385(3) . ?
C30 C12 1.528(3) . ?
C13 C18 1.395(3) . ?
C13 C12 1.522(3) . ?
C13 C14 1.387(3) . ?
C18 C11 1.528(3) . ?
C18 C17 1.382(3) . ?
C19 C12 1.528(3) . ?
C19 C20 1.378(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(4) . ?
C1 C1 1.458(4) 3_776 ?
C1 C5 1.417(4) . ?
C1 C2 1.423(4) . ?
C11 H11 0.9800 . ?
C29 H29 0.9300 . ?
C29 C28 1.389(4) . ?
C12 H12 0.9800 . ?
C17 H17 0.9300 . ?
C17 C16 1.398(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.391(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.403(4) . ?
C10 C6 1.414(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.411(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(4) . ?
C21 H21 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.411(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(4) . ?
C28 H28 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.404(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.368(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.403(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.415(5) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.387(6) . ?
C7 H7 0.9300 . ?
C3 H3 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
C10 Fe1 C1 108.98(10) . . ?
C10 Fe1 C9 40.24(11) . . ?
C10 Fe1 C6 40.56(13) . . ?
C5 Fe1 C1 40.62(10) . . ?
C5 Fe1 C10 121.63(13) . . ?
C5 Fe1 C9 156.33(12) . . ?
C5 Fe1 C6 107.85(14) . . ?
C5 Fe1 C3 68.24(16) . . ?
C2 Fe1 C1 40.80(10) . . ?
C2 Fe1 C10 126.51(13) . . ?
C2 Fe1 C5 68.32(13) . . ?
C2 Fe1 C9 108.35(14) . . ?
C2 Fe1 C8 120.25(15) . . ?
C2 Fe1 C6 163.40(13) . . ?
C2 Fe1 C3 40.70(15) . . ?
C9 Fe1 C1 121.44(11) . . ?
C8 Fe1 C1 155.64(14) . . ?
C8 Fe1 C10 67.79(12) . . ?
C8 Fe1 C5 162.03(14) . . ?
C8 Fe1 C9 40.32(12) . . ?
C8 Fe1 C6 68.45(15) . . ?
C8 Fe1 C3 107.09(15) . . ?
C6 Fe1 C1 125.89(12) . . ?
C6 Fe1 C9 68.27(14) . . ?
C4 Fe1 C1 68.30(11) . . ?
C4 Fe1 C10 156.21(18) . . ?
C4 Fe1 C5 40.75(14) . . ?
C4 Fe1 C2 67.90(16) . . ?
C4 Fe1 C9 161.70(16) . . ?
C4 Fe1 C8 124.70(14) . . ?
C4 Fe1 C6 120.51(19) . . ?
C4 Fe1 C3 40.02(17) . . ?
C7 Fe1 C1 162.76(17) . . ?
C7 Fe1 C10 67.98(13) . . ?
C7 Fe1 C5 125.26(16) . . ?
C7 Fe1 C2 154.64(16) . . ?
C7 Fe1 C9 68.02(15) . . ?
C7 Fe1 C8 40.58(16) . . ?
C7 Fe1 C6 40.76(16) . . ?
C7 Fe1 C4 107.23(15) . . ?
C7 Fe1 C3 119.49(16) . . ?
C3 Fe1 C1 68.56(11) . . ?
C3 Fe1 C10 162.99(19) . . ?
C3 Fe1 C9 125.52(18) . . ?
C3 Fe1 C6 154.52(19) . . ?
C30 C25 C11 113.24(19) . . ?
C26 C25 C30 120.7(2) . . ?
C26 C25 C11 126.1(2) . . ?
C19 C24 C11 113.40(19) . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 C11 126.1(2) . . ?
C25 C30 C12 112.96(19) . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 C12 127.1(2) . . ?
C18 C13 C12 113.28(19) . . ?
C14 C13 C18 120.3(2) . . ?
C14 C13 C12 126.4(2) . . ?
C13 C18 C11 112.85(19) . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 C11 126.8(2) . . ?
C24 C19 C12 112.60(19) . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 C12 126.9(2) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C1 C1 Fe1 126.43(19) 3_776 . ?
C5 C1 Fe1 68.78(14) . . ?
C5 C1 C1 127.0(3) . 3_776 ?
C5 C1 C2 106.6(2) . . ?
C2 C1 Fe1 68.59(13) . . ?
C2 C1 C1 126.3(3) . 3_776 ?
C25 C11 C24 105.10(17) . . ?
C25 C11 C18 106.61(17) . . ?
C25 C11 H11 113.1 . . ?
C24 C11 C18 105.07(17) . . ?
C24 C11 H11 113.1 . . ?
C18 C11 H11 113.1 . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 119.0(2) . . ?
C28 C29 H29 120.5 . . ?
C30 C12 H12 113.0 . . ?
C13 C12 C30 106.30(18) . . ?
C13 C12 C19 105.34(18) . . ?
C13 C12 H12 113.0 . . ?
C19 C12 C30 105.54(17) . . ?
C19 C12 H12 113.0 . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.9(3) . . ?
C16 C17 H17 120.6 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 119.0(2) . . ?
C22 C23 H23 120.5 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
Fe1 C10 H10 125.7 . . ?
C9 C10 Fe1 70.30(15) . . ?
C9 C10 H10 125.5 . . ?
C9 C10 C6 109.1(3) . . ?
C6 C10 Fe1 70.08(17) . . ?
C6 C10 H10 125.5 . . ?
Fe1 C5 H5 125.6 . . ?
C1 C5 Fe1 70.60(14) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 69.43(17) . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 H5 126.0 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
Fe1 C2 H2 125.5 . . ?
C1 C2 Fe1 70.61(14) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 Fe1 69.76(19) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 H2 125.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
Fe1 C9 H9 126.7 . . ?
C10 C9 Fe1 69.47(15) . . ?
C10 C9 H9 126.2 . . ?
C10 C9 C8 107.6(3) . . ?
C8 C9 Fe1 69.19(16) . . ?
C8 C9 H9 126.2 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
Fe1 C8 H8 125.8 . . ?
C9 C8 Fe1 70.48(15) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 Fe1 69.33(18) . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 H8 125.9 . . ?
Fe1 C6 H6 126.8 . . ?
C10 C6 Fe1 69.36(16) . . ?
C10 C6 H6 126.8 . . ?
C10 C6 C7 106.4(3) . . ?
C7 C6 Fe1 68.65(19) . . ?
C7 C6 H6 126.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
Fe1 C4 H4 126.0 . . ?
C5 C4 Fe1 69.82(15) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 Fe1 70.20(19) . . ?
C3 C4 C5 108.9(3) . . ?
C3 C4 H4 125.6 . . ?
Fe1 C7 H7 125.3 . . ?
C8 C7 Fe1 70.10(17) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 Fe1 70.59(17) . . ?
C6 C7 H7 125.6 . . ?
Fe1 C3 H3 126.2 . . ?
C2 C3 Fe1 69.53(16) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 69.8(2) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 H3 126.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1586855'
loop_
_audit_author_name
_audit_author_address
'Ajeet Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TripFccho
_chemical_formula_moiety         'C11 H10 Fe O, C20 H14'
_chemical_formula_sum            'C31 H24 Fe O'
_chemical_formula_weight         468.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   9.6767(12)
_cell_length_b                   10.3972(12)
_cell_length_c                   12.9455(15)
_cell_angle_alpha                70.641(10)
_cell_angle_beta                 71.847(11)
_cell_angle_gamma                89.794(10)
_cell_volume                     1160.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7440
_cell_measurement_theta_min      3.5150
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.1430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.303
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   93.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   58.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -26.0000   50.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -37.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   77.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   34.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00   95.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   37.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   14.00   67.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000   90.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0345819000
_diffrn_orient_matrix_UB_12      0.0665759000
_diffrn_orient_matrix_UB_13      -0.0144064000
_diffrn_orient_matrix_UB_21      0.0584845000
_diffrn_orient_matrix_UB_22      -0.0293396000
_diffrn_orient_matrix_UB_23      0.0182131000
_diffrn_orient_matrix_UB_31      0.0375294000
_diffrn_orient_matrix_UB_32      0.0010955000
_diffrn_orient_matrix_UB_33      -0.0569438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2885
_reflns_number_total             7481
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.1203
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3157
_refine_ls_wR_factor_ref         0.3924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C20(H20), C26(H26), C23(H23), C14(H14), C5(H5), C21(H21), C2(H2),
 C17(H17), C8(H8), C27(H27), C28(H28), C15(H15), C3(H3), C22(H22), C4(H4),
 C16(H16), C6(H6), C7(H7), C9(H9), C10(H10), C31(H31)
;
_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
Fe1 Fe 1.15719(8) 0.76059(9) 0.20196(6) 0.0557(3) Uani 1 1 d . . . . .
C29 C 0.5996(6) 0.4235(6) 0.1876(5) 0.0542(13) Uani 1 1 d . . . . .
H29 H 0.666472 0.423134 0.118301 0.065 Uiso 1 1 calc R . . . .
C11 C 0.2435(6) 0.2215(6) 0.3923(4) 0.0511(12) Uani 1 1 d . . . . .
H11 H 0.170900 0.222446 0.464270 0.061 Uiso 1 1 calc R . . . .
C18 C 0.2832(6) 0.2448(5) 0.1903(4) 0.0466(11) Uani 1 1 d . . . . .
C30 C 0.4757(6) 0.3313(6) 0.2423(4) 0.0476(11) Uani 1 1 d . . . . .
C12 C 0.4343(6) 0.2205(6) 0.2007(4) 0.0484(12) Uani 1 1 d . . . . .
H12 H 0.506795 0.219710 0.128573 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1802(6) 0.2450(6) 0.2936(5) 0.0546(13) Uani 1 1 d . . . . .
C20 C 0.2867(7) -0.0226(6) 0.5087(5) 0.0583(14) Uani 1 1 d . . . . .
H20 H 0.218501 -0.022683 0.577613 0.070 Uiso 1 1 calc R . . . .
C25 C 0.3723(6) 0.3337(5) 0.3448(4) 0.0488(12) Uani 1 1 d . . . . .
C24 C 0.4137(6) 0.0862(5) 0.3026(4) 0.0473(11) Uani 1 1 d . . . . .
C19 C 0.3100(6) 0.0883(5) 0.4061(4) 0.0479(12) Uani 1 1 d . . . . .
C26 C 0.3964(8) 0.4245(6) 0.3953(6) 0.0639(16) Uani 1 1 d . . . . .
H26 H 0.330013 0.425654 0.464599 0.077 Uiso 1 1 calc R . . . .
C23 C 0.4945(7) -0.0241(6) 0.3020(5) 0.0585(14) Uani 1 1 d . . . . .
H23 H 0.563395 -0.025206 0.233792 0.070 Uiso 1 1 calc R . . . .
C14 C 0.0375(7) 0.2678(7) 0.2994(6) 0.0678(17) Uani 1 1 d . . . . .
H14 H -0.031234 0.268979 0.367745 0.081 Uiso 1 1 calc R . . . .
C1 C 0.9548(7) 0.8021(8) 0.2794(5) 0.0690(18) Uani 1 1 d . . . . .
C5 C 1.0616(10) 0.8612(10) 0.3113(7) 0.094(3) Uani 1 1 d . . . . .
H5 H 1.083855 0.953388 0.298146 0.113 Uiso 1 1 calc R . . . .
C21 C 0.3677(8) -0.1339(6) 0.5059(6) 0.0650(17) Uani 1 1 d . . . . .
H21 H 0.351616 -0.209534 0.573324 0.078 Uiso 1 1 calc R . . . .
C2 C 0.9616(8) 0.6579(7) 0.3159(6) 0.0723(19) Uani 1 1 d . . . . .
H2 H 0.904951 0.593542 0.306251 0.087 Uiso 1 1 calc R . . . .
C17 C 0.2450(7) 0.2662(7) 0.0930(5) 0.0674(17) Uani 1 1 d . . . . .
H17 H 0.314121 0.266564 0.024388 0.081 Uiso 1 1 calc R . . . .
C8 C 1.3123(10) 0.6644(8) 0.1195(6) 0.085(2) Uani 1 1 d . . . . .
H8 H 1.333942 0.576034 0.152503 0.102 Uiso 1 1 calc R . . . .
C27 C 0.5264(8) 0.5165(6) 0.3380(7) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.545401 0.578540 0.370933 0.087 Uiso 1 1 calc R . . . .
C28 C 0.6236(8) 0.5171(7) 0.2370(6) 0.0671(17) Uani 1 1 d . . . . .
H28 H 0.706776 0.580380 0.200659 0.081 Uiso 1 1 calc R . . . .
C15 C -0.0007(8) 0.2892(9) 0.1993(7) 0.091(3) Uani 1 1 d . . . . .
H15 H -0.095932 0.304833 0.200984 0.109 Uiso 1 1 calc R . . . .
O1 O 0.7916(8) 0.8321(8) 0.1719(7) 0.130(3) Uani 1 1 d . . . . .
C3 C 1.0684(9) 0.6313(12) 0.3684(6) 0.100(3) Uani 1 1 d . . . . .
H3 H 1.095914 0.544926 0.399652 0.120 Uiso 1 1 calc R . . . .
C22 C 0.4703(9) -0.1325(7) 0.4052(7) 0.0733(19) Uani 1 1 d . . . . .
H22 H 0.525211 -0.206218 0.405984 0.088 Uiso 1 1 calc R . . . .
C4 C 1.1257(9) 0.7482(15) 0.3672(7) 0.109(4) Uani 1 1 d . . . . .
H4 H 1.198209 0.754670 0.399027 0.130 Uiso 1 1 calc R . . . .
C16 C 0.1023(8) 0.2873(9) 0.0984(7) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.075207 0.300314 0.033064 0.097 Uiso 1 1 calc R . . . .
C6 C 1.3125(14) 0.8905(9) 0.0594(10) 0.129(5) Uani 1 1 d . . . . .
H6 H 1.333918 0.983013 0.045598 0.155 Uiso 1 1 calc R . . . .
C7 C 1.3777(9) 0.7835(12) 0.1169(7) 0.097(3) Uani 1 1 d . . . . .
H7 H 1.451034 0.790698 0.147697 0.117 Uiso 1 1 calc R . . . .
C9 C 1.2094(10) 0.6990(13) 0.0646(7) 0.102(3) Uani 1 1 d . . . . .
H9 H 1.147941 0.638712 0.054856 0.122 Uiso 1 1 calc R . . . .
C10 C 1.2144(13) 0.8383(15) 0.0274(6) 0.132(6) Uani 1 1 d . . . . .
H10 H 1.157683 0.889196 -0.014241 0.158 Uiso 1 1 calc R . . . .
C31 C 0.8745(9) 0.8801(9) 0.2068(8) 0.088(2) Uani 1 1 d . . . . .
H31 H 0.887364 0.975084 0.184998 0.106 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.021(6) . ?
Fe1 C5 2.028(8) . ?
Fe1 C2 2.032(6) . ?
Fe1 C8 2.023(8) . ?
Fe1 C3 2.030(7) . ?
Fe1 C4 2.025(7) . ?
Fe1 C6 2.030(7) . ?
Fe1 C7 2.046(7) . ?
Fe1 C9 2.004(8) . ?
Fe1 C10 2.020(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(7) . ?
C29 C28 1.384(9) . ?
C11 H11 0.9800 . ?
C11 C13 1.532(8) . ?
C11 C25 1.533(8) . ?
C11 C19 1.505(8) . ?
C18 C12 1.522(7) . ?
C18 C13 1.397(7) . ?
C18 C17 1.370(8) . ?
C30 C12 1.525(8) . ?
C30 C25 1.399(7) . ?
C12 H12 0.9800 . ?
C12 C24 1.533(7) . ?
C13 C14 1.383(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.394(7) . ?
C20 C21 1.399(9) . ?
C25 C26 1.372(8) . ?
C24 C19 1.408(7) . ?
C24 C23 1.386(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.415(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.386(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.405(11) . ?
C1 C5 1.434(12) . ?
C1 C2 1.423(10) . ?
C1 C31 1.446(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.414(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(12) . ?
C8 C9 1.376(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.350(10) . ?
C28 H28 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.381(11) . ?
O1 C31 1.214(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.332(14) . ?
C22 H22 0.9300 . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.389(15) . ?
C6 C10 1.329(17) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.361(16) . ?
C10 H10 0.9300 . ?
C31 H31 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
C1 Fe1 C5 41.5(3) . . ?
C1 Fe1 C2 41.1(3) . . ?
C1 Fe1 C8 158.2(4) . . ?
C1 Fe1 C3 67.8(3) . . ?
C1 Fe1 C4 67.7(3) . . ?
C1 Fe1 C6 126.5(4) . . ?
C1 Fe1 C7 161.4(4) . . ?
C5 Fe1 C2 69.1(3) . . ?
C5 Fe1 C3 67.8(4) . . ?
C5 Fe1 C6 109.9(4) . . ?
C5 Fe1 C7 123.5(4) . . ?
C2 Fe1 C7 155.7(4) . . ?
C8 Fe1 C5 158.1(4) . . ?
C8 Fe1 C2 121.3(3) . . ?
C8 Fe1 C3 106.9(4) . . ?
C8 Fe1 C4 122.1(4) . . ?
C8 Fe1 C6 66.3(4) . . ?
C8 Fe1 C7 39.6(4) . . ?
C3 Fe1 C2 39.9(3) . . ?
C3 Fe1 C6 157.4(6) . . ?
C3 Fe1 C7 121.1(4) . . ?
C4 Fe1 C5 40.8(4) . . ?
C4 Fe1 C2 66.3(3) . . ?
C4 Fe1 C3 38.3(4) . . ?
C4 Fe1 C6 125.2(6) . . ?
C4 Fe1 C7 108.2(4) . . ?
C6 Fe1 C2 162.3(5) . . ?
C6 Fe1 C7 39.8(4) . . ?
C9 Fe1 C1 124.0(4) . . ?
C9 Fe1 C5 160.5(5) . . ?
C9 Fe1 C2 108.5(4) . . ?
C9 Fe1 C8 40.0(4) . . ?
C9 Fe1 C3 123.6(5) . . ?
C9 Fe1 C4 157.4(5) . . ?
C9 Fe1 C6 66.1(4) . . ?
C9 Fe1 C7 66.8(4) . . ?
C9 Fe1 C10 39.5(5) . . ?
C10 Fe1 C1 111.7(3) . . ?
C10 Fe1 C5 125.5(5) . . ?
C10 Fe1 C2 127.0(5) . . ?
C10 Fe1 C8 66.0(3) . . ?
C10 Fe1 C3 160.9(6) . . ?
C10 Fe1 C4 160.6(6) . . ?
C10 Fe1 C6 38.3(5) . . ?
C10 Fe1 C7 65.7(4) . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C13 C11 H11 112.9 . . ?
C13 C11 C25 105.2(4) . . ?
C25 C11 H11 112.9 . . ?
C19 C11 H11 112.9 . . ?
C19 C11 C13 106.3(5) . . ?
C19 C11 C25 105.8(4) . . ?
C13 C18 C12 112.8(4) . . ?
C17 C18 C12 126.4(5) . . ?
C17 C18 C13 120.8(6) . . ?
C29 C30 C12 125.7(5) . . ?
C29 C30 C25 120.8(5) . . ?
C25 C30 C12 113.4(5) . . ?
C18 C12 C30 106.0(4) . . ?
C18 C12 H12 113.1 . . ?
C18 C12 C24 106.2(4) . . ?
C30 C12 H12 113.1 . . ?
C30 C12 C24 104.7(4) . . ?
C24 C12 H12 113.1 . . ?
C18 C13 C11 113.3(5) . . ?
C14 C13 C11 126.0(5) . . ?
C14 C13 C18 120.6(6) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C30 C25 C11 112.6(5) . . ?
C26 C25 C11 127.0(5) . . ?
C26 C25 C30 120.3(5) . . ?
C19 C24 C12 112.8(5) . . ?
C23 C24 C12 126.2(5) . . ?
C23 C24 C19 120.7(5) . . ?
C20 C19 C11 127.1(5) . . ?
C20 C19 C24 119.7(6) . . ?
C24 C19 C11 113.1(4) . . ?
C25 C26 H26 121.3 . . ?
C25 C26 C27 117.4(6) . . ?
C27 C26 H26 121.3 . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.6(6) . . ?
C22 C23 H23 120.7 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.1(6) . . ?
C15 C14 H14 120.9 . . ?
C5 C1 Fe1 69.5(4) . . ?
C5 C1 C31 124.5(8) . . ?
C2 C1 Fe1 69.9(4) . . ?
C2 C1 C5 107.5(7) . . ?
C2 C1 C31 127.3(8) . . ?
C31 C1 Fe1 118.4(5) . . ?
Fe1 C5 H5 125.5 . . ?
C1 C5 Fe1 69.0(4) . . ?
C1 C5 H5 127.6 . . ?
C4 C5 Fe1 69.5(5) . . ?
C4 C5 C1 104.7(8) . . ?
C4 C5 H5 127.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
Fe1 C2 H2 126.1 . . ?
C1 C2 Fe1 69.0(4) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 Fe1 70.0(4) . . ?
C3 C2 C1 107.2(8) . . ?
C3 C2 H2 126.4 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.0(7) . . ?
C16 C17 H17 120.5 . . ?
Fe1 C8 H8 125.2 . . ?
C7 C8 Fe1 71.1(5) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Fe1 69.3(5) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 C7 108.1(8) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(6) . . ?
C28 C27 H27 118.9 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
Fe1 C3 H3 125.7 . . ?
C2 C3 Fe1 70.1(4) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 Fe1 70.6(5) . . ?
C4 C3 C2 109.6(9) . . ?
C4 C3 H3 125.2 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(6) . . ?
C21 C22 H22 119.2 . . ?
Fe1 C4 H4 126.4 . . ?
C5 C4 Fe1 69.7(4) . . ?
C5 C4 H4 124.5 . . ?
C3 C4 Fe1 71.1(4) . . ?
C3 C4 C5 111.0(8) . . ?
C3 C4 H4 124.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
Fe1 C6 H6 124.7 . . ?
C7 C6 Fe1 70.7(4) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 Fe1 70.4(5) . . ?
C10 C6 H6 125.8 . . ?
C10 C6 C7 108.4(9) . . ?
Fe1 C7 H7 126.1 . . ?
C8 C7 Fe1 69.3(4) . . ?
C8 C7 C6 106.5(9) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 Fe1 69.5(5) . . ?
C6 C7 H7 126.7 . . ?
Fe1 C9 H9 123.6 . . ?
C8 C9 Fe1 70.7(5) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 Fe1 70.8(6) . . ?
C10 C9 C8 107.1(9) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 125.6 . . ?
C6 C10 Fe1 71.3(6) . . ?
C6 C10 C9 109.8(9) . . ?
C6 C10 H10 125.1 . . ?
C9 C10 Fe1 69.6(4) . . ?
C9 C10 H10 125.1 . . ?
C1 C31 H31 117.2 . . ?
O1 C31 C1 125.5(9) . . ?
O1 C31 H31 117.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1586856'
loop_
_audit_author_name
_audit_author_address
'Ajeet Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TripPCPfc
_chemical_formula_moiety         'C28 H24 Fe, C20 H14'
_chemical_formula_sum            'C48 H38 Fe'
_chemical_formula_weight         670.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.9500(4)
_cell_length_b                   28.507(2)
_cell_length_c                   15.5007(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.262(5)
_cell_angle_gamma                90
_cell_volume                     3404.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.6080
_cell_measurement_theta_min      4.2690
_shelx_estimated_absorpt_T_max   0.376
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       CHCl3Hexane
_exptl_crystal_recrystallization_method CHCl3hexane
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23737
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         5.509
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00   61.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega   51.00   91.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   69.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00  104.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   91.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  101.00  134.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   74.00  102.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   65.00   92.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   66.00   93.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00   98.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 11 omega   52.00   93.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   79.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
 13 omega  122.00  171.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega  145.00  173.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega  102.00  175.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
 16 omega   95.00  172.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   81.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   81.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00  121.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
 21 omega   48.00  146.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
 22 omega   45.00  105.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 23 omega   53.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 24 omega   51.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 25 omega   16.00   65.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 26 omega  -12.00   36.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   77.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 28 omega  -15.00   79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -37.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   38.00  118.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
 30 omega  -19.00    9.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 31 omega  -26.00   30.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 32 omega  -18.00   15.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 33 omega  -40.00    9.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  103.0000   79.0000 49

#__ type_ start__ end____ width___ exp.time_
 34 omega  -66.00  -37.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 35 omega  -67.00  -38.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0483958000
_diffrn_orient_matrix_UB_12      -0.0454596000
_diffrn_orient_matrix_UB_13      -0.0137459000
_diffrn_orient_matrix_UB_21      -0.0902845000
_diffrn_orient_matrix_UB_22      -0.0252047000
_diffrn_orient_matrix_UB_23      -0.0307435000
_diffrn_orient_matrix_UB_31      -0.0044848000
_diffrn_orient_matrix_UB_32      0.0149850000
_diffrn_orient_matrix_UB_33      -0.0941992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3490
_reflns_number_total             6536
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1158
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1683P)²+5.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3075
_refine_ls_wR_factor_ref         0.3614
_refine_special_details          ?
_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:
 C12(H12), C11(H11), C8(H8), C6(H6), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C47(H47A,H47B), C39(H39A,H39B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C20(H20), C38(H38), C23(H23), C45(H45), C21(H21), C29(H29),
 C35(H35), C22(H22), C14(H14), C27(H27), C46(H46), C42(H42), C17(H17), C43(H43),
  C28(H28), C36(H36), C15(H15), C5(H5), C3(H3), C16(H16), C2(H2), C9(H9),
 C4(H4), C10(H10)
;
_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
Fe1 Fe 0.64005(15) 0.91007(5) 0.81606(8) 0.0736(5) Uani 1 1 d . . . . .
C19 C 0.3827(8) 0.5814(3) 0.6634(5) 0.0625(17) Uani 1 1 d . . . . .
C25 C 0.5935(8) 0.6419(3) 0.7156(5) 0.0647(18) Uani 1 1 d . . . . .
C30 C 0.5024(8) 0.6549(3) 0.7791(5) 0.0643(18) Uani 1 1 d . . . . .
C18 C 0.5493(9) 0.5772(3) 0.8443(5) 0.071(2) Uani 1 1 d . . . . .
C24 C 0.2928(9) 0.5931(3) 0.7250(5) 0.0646(18) Uani 1 1 d . . . . .
C12 C 0.4101(9) 0.6143(3) 0.8106(5) 0.0670(19) Uani 1 1 d . . . . .
H12 H 0.346657 0.623366 0.854808 0.080 Uiso 1 1 calc R . . . .
C34 C 0.1501(10) 0.8391(3) 0.4593(5) 0.072(2) Uani 1 1 d . . . . .
C33 C 0.3020(9) 0.8186(3) 0.5103(4) 0.0670(19) Uani 1 1 d . . . . .
C13 C 0.6386(8) 0.5649(3) 0.7807(5) 0.0653(18) Uani 1 1 d . . . . .
C26 C 0.6807(9) 0.6764(3) 0.6799(5) 0.0681(19) Uani 1 1 d . . . . .
H26 H 0.742193 0.668432 0.638146 0.082 Uiso 1 1 calc R . . . .
C11 C 0.5764(8) 0.5911(2) 0.6944(5) 0.0602(17) Uani 1 1 d . . . . .
H11 H 0.639156 0.581919 0.649996 0.072 Uiso 1 1 calc R . . . .
C20 C 0.2954(9) 0.5636(3) 0.5805(5) 0.0682(19) Uani 1 1 d . . . . .
H20 H 0.355011 0.556363 0.537554 0.082 Uiso 1 1 calc R . . . .
C38 C 0.3276(9) 0.7713(3) 0.5056(5) 0.075(2) Uani 1 1 d . . . . .
H38 H 0.427642 0.758051 0.541345 0.090 Uiso 1 1 calc R . . . .
C23 C 0.1155(9) 0.5868(3) 0.7083(6) 0.072(2) Uani 1 1 d . . . . .
H23 H 0.055127 0.595567 0.750029 0.087 Uiso 1 1 calc R . . . .
C45 C 0.0808(9) 0.7989(3) 0.6446(5) 0.072(2) Uani 1 1 d . . . . .
H45 H 0.149983 0.814530 0.693253 0.087 Uiso 1 1 calc R . . . .
C21 C 0.1158(9) 0.5568(3) 0.5638(5) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.055171 0.545258 0.508834 0.088 Uiso 1 1 calc R . . . .
C29 C 0.4953(9) 0.7012(3) 0.8034(5) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.431735 0.709696 0.843935 0.088 Uiso 1 1 calc R . . . .
C35 C 0.0560(10) 0.8124(4) 0.3897(5) 0.079(2) Uani 1 1 d . . . . .
H35 H -0.029252 0.826634 0.345506 0.094 Uiso 1 1 calc R . . . .
C22 C 0.0289(9) 0.5670(3) 0.6267(6) 0.074(2) Uani 1 1 d . . . . .
H22 H -0.089301 0.560718 0.615565 0.089 Uiso 1 1 calc R . . . .
C14 C 0.7687(9) 0.5311(3) 0.8010(6) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.830024 0.522888 0.759295 0.091 Uiso 1 1 calc R . . . .
C27 C 0.6753(10) 0.7224(3) 0.7067(6) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.735143 0.745160 0.683316 0.091 Uiso 1 1 calc R . . . .
C44 C -0.0417(10) 0.8233(3) 0.5810(5) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.6570(11) 0.8921(4) 0.6921(5) 0.088(3) Uani 1 1 d . . . . .
C46 C 0.0984(10) 0.7507(3) 0.6341(6) 0.080(2) Uani 1 1 d . . . . .
H46 H 0.179504 0.734077 0.676589 0.096 Uiso 1 1 calc R . . . .
C42 C -0.1477(10) 0.7510(4) 0.5135(6) 0.083(2) Uani 1 1 d . . . . .
H42 H -0.233191 0.734310 0.473390 0.099 Uiso 1 1 calc R . . . .
C17 C 0.5882(11) 0.5556(3) 0.9260(5) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.526927 0.563749 0.967659 0.101 Uiso 1 1 calc R . . . .
C41 C -0.0016(12) 0.7276(3) 0.5625(6) 0.080(2) Uani 1 1 d . . . . .
C43 C -0.1669(9) 0.7979(3) 0.5236(5) 0.075(2) Uani 1 1 d . . . . .
H43 H -0.266382 0.812911 0.491210 0.090 Uiso 1 1 calc R . . . .
C28 C 0.5835(10) 0.7352(3) 0.7673(5) 0.074(2) Uani 1 1 d . . . . .
H28 H 0.580177 0.766467 0.784084 0.089 Uiso 1 1 calc R . . . .
C36 C 0.0861(10) 0.7650(4) 0.3847(5) 0.080(2) Uani 1 1 d . . . . .
H36 H 0.021894 0.747851 0.336714 0.096 Uiso 1 1 calc R . . . .
C15 C 0.8064(11) 0.5097(3) 0.8850(7) 0.088(3) Uani 1 1 d . . . . .
H15 H 0.892965 0.487047 0.898834 0.105 Uiso 1 1 calc R . . . .
C37 C 0.2095(10) 0.7425(3) 0.4493(5) 0.078(2) Uani 1 1 d . . . . .
C5 C 0.6663(13) 0.9416(4) 0.7020(7) 0.095(3) Uani 1 1 d . . . . .
H5 H 0.590308 0.963202 0.668112 0.115 Uiso 1 1 calc R . . . .
C3 C 0.8896(11) 0.9106(4) 0.8046(7) 0.097(3) Uani 1 1 d . . . . .
H3 H 0.989130 0.908371 0.850827 0.116 Uiso 1 1 calc R . . . .
C16 C 0.7170(12) 0.5219(3) 0.9473(7) 0.094(3) Uani 1 1 d . . . . .
H16 H 0.742810 0.507644 1.003031 0.112 Uiso 1 1 calc R . . . .
C2 C 0.7988(12) 0.8732(4) 0.7582(7) 0.093(3) Uani 1 1 d . . . . .
H2 H 0.825290 0.841540 0.768336 0.112 Uiso 1 1 calc R . . . .
C9 C 0.6317(15) 0.8958(5) 0.9422(6) 0.104(3) Uani 1 1 d . . . . .
H9 H 0.727090 0.885621 0.985988 0.124 Uiso 1 1 calc R . . . .
C4 C 0.8078(15) 0.9519(4) 0.7706(7) 0.103(3) Uani 1 1 d . . . . .
H4 H 0.842915 0.981887 0.791031 0.124 Uiso 1 1 calc R . . . .
C48 C 0.0771(13) 0.8829(3) 0.4874(7) 0.095(3) Uani 1 1 d . . . . .
H48A H -0.006744 0.895970 0.436732 0.114 Uiso 1 1 calc R . . . .
H48B H 0.169780 0.905627 0.506045 0.114 Uiso 1 1 calc R . . . .
C47 C -0.0135(13) 0.8749(3) 0.5655(7) 0.096(3) Uani 1 1 d . . . . .
H47A H 0.057734 0.888482 0.619653 0.115 Uiso 1 1 calc R . . . .
H47B H -0.124561 0.890882 0.551823 0.115 Uiso 1 1 calc R . . . .
C8 C 0.588(2) 0.9393(4) 0.9267(9) 0.116(4) Uani 1 1 d . . . . .
H8 H 0.650438 0.966034 0.959327 0.139 Uiso 1 1 calc R . . . .
C39 C 0.1955(14) 0.6910(3) 0.4718(8) 0.102(3) Uani 1 1 d . . . . .
H39A H 0.307666 0.679846 0.505544 0.123 Uiso 1 1 calc R . . . .
H39B H 0.162686 0.672961 0.417238 0.123 Uiso 1 1 calc R . . . .
C10 C 0.524(2) 0.8680(4) 0.8883(11) 0.138(5) Uani 1 1 d . . . . .
H10 H 0.528209 0.835378 0.888830 0.166 Uiso 1 1 calc R . . . .
C6 C 0.4017(15) 0.8953(11) 0.8297(9) 0.209(12) Uani 1 1 d . . . . .
H6 H 0.299875 0.884990 0.784063 0.251 Uiso 1 1 calc R . . . .
C7 C 0.451(2) 0.9427(7) 0.8594(11) 0.151(7) Uani 1 1 d . . . . .
H7 H 0.391292 0.971627 0.835360 0.181 Uiso 1 1 calc R . . . .
C40 C 0.0576(15) 0.6833(4) 0.5275(8) 0.114(4) Uani 1 1 d . . . . .
H40A H -0.042409 0.667481 0.490487 0.136 Uiso 1 1 calc R . . . .
H40B H 0.107032 0.662836 0.577312 0.136 Uiso 1 1 calc R . . . .
C32 C 0.4202(16) 0.8446(4) 0.5742(8) 0.116(4) Uani 1 1 d . . . . .
C31 C 0.5287(14) 0.8670(5) 0.6309(8) 0.119(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.025(8) . ?
Fe1 C5 2.039(9) . ?
Fe1 C3 2.035(8) . ?
Fe1 C2 2.015(9) . ?
Fe1 C9 2.015(8) . ?
Fe1 C4 2.039(9) . ?
Fe1 C8 2.039(10) . ?
Fe1 C10 2.013(10) . ?
Fe1 C6 2.003(10) . ?
Fe1 C7 2.015(11) . ?
C19 C24 1.369(10) . ?
C19 C11 1.522(9) . ?
C19 C20 1.397(10) . ?
C25 C30 1.408(9) . ?
C25 C26 1.394(10) . ?
C25 C11 1.485(10) . ?
C30 C12 1.514(10) . ?
C30 C29 1.378(10) . ?
C18 C12 1.527(11) . ?
C18 C13 1.394(11) . ?
C18 C17 1.372(11) . ?
C24 C12 1.544(10) . ?
C24 C23 1.380(10) . ?
C12 H12 0.9800 . ?
C34 C33 1.399(11) . ?
C34 C35 1.380(11) . ?
C34 C48 1.486(12) . ?
C33 C38 1.369(11) . ?
C33 C32 1.399(14) . ?
C13 C11 1.505(10) . ?
C13 C14 1.390(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(11) . ?
C11 H11 0.9800 . ?
C20 H20 0.9300 . ?
C20 C21 1.400(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.383(11) . ?
C23 H23 0.9300 . ?
C23 C22 1.401(11) . ?
C45 H45 0.9300 . ?
C45 C44 1.388(11) . ?
C45 C46 1.395(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(11) . ?
C29 H29 0.9300 . ?
C29 C28 1.393(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(12) . ?
C22 H22 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.402(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(11) . ?
C44 C43 1.367(11) . ?
C44 C47 1.517(12) . ?
C1 C5 1.418(14) . ?
C1 C2 1.431(13) . ?
C1 C31 1.406(13) . ?
C46 H46 0.9300 . ?
C46 C41 1.366(12) . ?
C42 H42 0.9300 . ?
C42 C41 1.391(12) . ?
C42 C43 1.361(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(13) . ?
C41 C40 1.494(13) . ?
C43 H43 0.9300 . ?
C28 H28 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.375(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(13) . ?
C37 C39 1.517(13) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(14) . ?
C3 H3 0.9300 . ?
C3 C2 1.386(13) . ?
C3 C4 1.384(14) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.296(15) . ?
C9 C10 1.307(16) . ?
C4 H4 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.571(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C8 H8 0.9800 . ?
C8 C7 1.310(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.568(13) . ?
C10 H10 0.9300 . ?
C10 C6 1.39(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.45(2) . ?
C7 H7 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C32 C31 1.244(15) . ?

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
C1 Fe1 C5 40.8(4) . . ?
C1 Fe1 C3 68.0(4) . . ?
C1 Fe1 C4 67.6(4) . . ?
C1 Fe1 C8 167.5(6) . . ?
C5 Fe1 C4 39.4(4) . . ?
C3 Fe1 C5 67.1(4) . . ?
C3 Fe1 C4 39.7(4) . . ?
C3 Fe1 C8 118.4(5) . . ?
C2 Fe1 C1 41.5(4) . . ?
C2 Fe1 C5 68.6(4) . . ?
C2 Fe1 C3 40.0(4) . . ?
C2 Fe1 C4 67.5(5) . . ?
C2 Fe1 C8 150.1(6) . . ?
C2 Fe1 C7 171.2(7) . . ?
C9 Fe1 C1 153.6(5) . . ?
C9 Fe1 C5 164.9(5) . . ?
C9 Fe1 C3 110.6(5) . . ?
C9 Fe1 C2 120.0(5) . . ?
C9 Fe1 C4 129.4(5) . . ?
C9 Fe1 C8 37.3(4) . . ?
C9 Fe1 C7 64.2(5) . . ?
C8 Fe1 C5 129.4(5) . . ?
C8 Fe1 C4 109.7(5) . . ?
C10 Fe1 C1 121.6(5) . . ?
C10 Fe1 C5 154.6(6) . . ?
C10 Fe1 C3 130.1(7) . . ?
C10 Fe1 C2 111.1(5) . . ?
C10 Fe1 C9 37.9(5) . . ?
C10 Fe1 C4 165.6(7) . . ?
C10 Fe1 C8 63.9(5) . . ?
C10 Fe1 C7 67.0(6) . . ?
C6 Fe1 C1 109.5(4) . . ?
C6 Fe1 C5 119.1(7) . . ?
C6 Fe1 C3 168.3(10) . . ?
C6 Fe1 C2 130.6(8) . . ?
C6 Fe1 C9 66.2(5) . . ?
C6 Fe1 C4 151.1(10) . . ?
C6 Fe1 C8 66.6(6) . . ?
C6 Fe1 C10 40.6(7) . . ?
C6 Fe1 C7 42.3(7) . . ?
C7 Fe1 C1 131.4(6) . . ?
C7 Fe1 C5 109.2(4) . . ?
C7 Fe1 C3 147.9(8) . . ?
C7 Fe1 C4 116.7(7) . . ?
C7 Fe1 C8 37.7(6) . . ?
C24 C19 C11 113.4(6) . . ?
C24 C19 C20 120.3(7) . . ?
C20 C19 C11 126.3(7) . . ?
C30 C25 C11 112.1(6) . . ?
C26 C25 C30 119.0(7) . . ?
C26 C25 C11 128.9(7) . . ?
C25 C30 C12 113.5(7) . . ?
C29 C30 C25 120.4(7) . . ?
C29 C30 C12 126.0(7) . . ?
C13 C18 C12 112.6(6) . . ?
C17 C18 C12 127.3(8) . . ?
C17 C18 C13 120.0(8) . . ?
C19 C24 C12 112.8(6) . . ?
C19 C24 C23 121.4(7) . . ?
C23 C24 C12 125.8(7) . . ?
C30 C12 C18 105.8(6) . . ?
C30 C12 C24 105.1(6) . . ?
C30 C12 H12 113.4 . . ?
C18 C12 C24 104.9(6) . . ?
C18 C12 H12 113.4 . . ?
C24 C12 H12 113.4 . . ?
C33 C34 C48 122.1(8) . . ?
C35 C34 C33 115.9(8) . . ?
C35 C34 C48 121.1(8) . . ?
C34 C33 C32 121.0(9) . . ?
C38 C33 C34 120.1(7) . . ?
C38 C33 C32 118.6(8) . . ?
C18 C13 C11 113.0(6) . . ?
C14 C13 C18 119.7(8) . . ?
C14 C13 C11 127.4(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 H26 120.2 . . ?
C19 C11 H11 112.3 . . ?
C25 C11 C19 106.1(6) . . ?
C25 C11 C13 107.2(6) . . ?
C25 C11 H11 112.3 . . ?
C13 C11 C19 106.1(6) . . ?
C13 C11 H11 112.3 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(7) . . ?
C21 C20 H20 120.9 . . ?
C33 C38 H38 118.9 . . ?
C33 C38 C37 122.2(7) . . ?
C37 C38 H38 118.9 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.3(7) . . ?
C22 C23 H23 120.8 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.8(8) . . ?
C46 C45 H45 120.6 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.5 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.9(8) . . ?
C28 C29 H29 120.0 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(8) . . ?
C36 C35 H35 119.4 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.7(7) . . ?
C21 C22 H22 119.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(8) . . ?
C28 C27 H27 119.3 . . ?
C45 C44 C47 119.4(8) . . ?
C43 C44 C45 118.0(8) . . ?
C43 C44 C47 121.5(8) . . ?
C5 C1 Fe1 70.1(5) . . ?
C5 C1 C2 106.7(8) . . ?
C2 C1 Fe1 68.9(5) . . ?
C31 C1 Fe1 124.2(7) . . ?
C31 C1 C5 126.2(11) . . ?
C31 C1 C2 127.2(11) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 C45 121.0(8) . . ?
C41 C46 H46 119.5 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.7(8) . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C16 121.2(9) . . ?
C16 C17 H17 119.4 . . ?
C46 C41 C42 116.9(8) . . ?
C46 C41 C40 122.0(9) . . ?
C42 C41 C40 120.1(9) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.7(8) . . ?
C42 C43 H43 119.6 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(8) . . ?
C27 C28 H28 120.2 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3(8) . . ?
C37 C36 H36 119.4 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(9) . . ?
C16 C15 H15 119.6 . . ?
C38 C37 C39 120.4(8) . . ?
C36 C37 C38 115.7(9) . . ?
C36 C37 C39 122.6(8) . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 69.1(5) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 70.3(6) . . ?
C4 C5 C1 107.9(9) . . ?
C4 C5 H5 126.0 . . ?
Fe1 C3 H3 126.5 . . ?
C2 C3 Fe1 69.2(5) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Fe1 70.3(5) . . ?
C4 C3 H3 125.6 . . ?
C4 C3 C2 108.8(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.1(9) . . ?
C15 C16 H16 120.5 . . ?
Fe1 C2 H2 124.9 . . ?
C1 C2 Fe1 69.6(5) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 Fe1 70.8(5) . . ?
C3 C2 C1 107.4(9) . . ?
C3 C2 H2 126.3 . . ?
Fe1 C9 H9 123.7 . . ?
C8 C9 Fe1 72.4(6) . . ?
C8 C9 H9 124.5 . . ?
C8 C9 C10 110.9(13) . . ?
C10 C9 Fe1 71.0(6) . . ?
C10 C9 H9 124.5 . . ?
Fe1 C4 H4 126.0 . . ?
C5 C4 Fe1 70.3(5) . . ?
C5 C4 C3 109.2(10) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 Fe1 70.0(5) . . ?
C3 C4 H4 125.4 . . ?
C34 C48 H48A 109.0 . . ?
C34 C48 H48B 109.0 . . ?
C34 C48 C47 112.9(8) . . ?
H48A C48 H48B 107.8 . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C44 C47 C48 112.2(8) . . ?
C44 C47 H47A 109.2 . . ?
C44 C47 H47B 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
Fe1 C8 H8 124.7 . . ?
C9 C8 Fe1 70.4(6) . . ?
C9 C8 H8 124.7 . . ?
C9 C8 C7 110.5(13) . . ?
C7 C8 Fe1 70.2(7) . . ?
C7 C8 H8 124.7 . . ?
C37 C39 H39A 109.4 . . ?
C37 C39 H39B 109.4 . . ?
C37 C39 C40 111.3(8) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
Fe1 C10 H10 125.5 . . ?
C9 C10 Fe1 71.2(6) . . ?
C9 C10 H10 125.7 . . ?
C9 C10 C6 108.7(13) . . ?
C6 C10 Fe1 69.3(7) . . ?
C6 C10 H10 125.7 . . ?
Fe1 C6 H6 128.4 . . ?
C10 C6 Fe1 70.1(6) . . ?
C10 C6 H6 128.4 . . ?
C10 C6 C7 102.9(9) . . ?
C7 C6 Fe1 69.3(7) . . ?
C7 C6 H6 128.4 . . ?
Fe1 C7 H7 126.5 . . ?
C8 C7 Fe1 72.1(6) . . ?
C8 C7 C6 107.0(13) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 Fe1 68.4(7) . . ?
C6 C7 H7 126.5 . . ?
C41 C40 C39 114.0(8) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C31 C32 C33 178.3(14) . . ?
C32 C31 C1 177.2(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
