# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mr-kgt-617_mo
_database_code_depnum_ccdc_archive 'CCDC 1888068'
loop_
_audit_author_name
_audit_author_address
'Kishor Thorat'
;IIT Bombay 
India
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            dyad
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H43 Fe N3'
_chemical_formula_sum            'C56 H43 Fe N3'
_chemical_formula_weight         813.826
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.3859(10)
_cell_length_b                   17.6141(10)
_cell_length_c                   22.8451(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.387(8)
_cell_angle_gamma                90
_cell_volume                     4167.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2930
_cell_measurement_theta_min      2.1410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2662
_diffrn_reflns_av_unetI/netI     0.3106
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.193
_diffrn_reflns_theta_min         1.788
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  53.00   0.50    8.00    --  -20.00   0.00  36.00  326
  2  ω    -63.00 -33.00   0.50    8.00    --  -20.00   0.00 -36.00   60
  3  ω    -18.00  69.00   0.50    8.00    --  -20.00  72.00 -36.00  174
  4  ω     -9.00  21.50   0.50    8.00    --  -20.00  72.00 108.00   61
  5  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  6  ω    -98.00 -65.00   0.50    8.00    --  -20.00 -72.00-108.00   66
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0568187000
_diffrn_orient_matrix_UB_12      -0.0212118000
_diffrn_orient_matrix_UB_13      -0.0077979000
_diffrn_orient_matrix_UB_21      -0.0036886000
_diffrn_orient_matrix_UB_22      0.0164177000
_diffrn_orient_matrix_UB_23      -0.0284095000
_diffrn_orient_matrix_UB_31      0.0381569000
_diffrn_orient_matrix_UB_32      -0.0300092000
_diffrn_orient_matrix_UB_33      -0.0100708000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3150
_reflns_number_total             12392
_reflns_odcompleteness_completeness 91.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4362
_refine_ls_R_factor_gt           0.1807
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.012
_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          0.3922
_refine_ls_wR_factor_ref         0.5288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C13(H13), C3(H3), C44(H44), C41(H41), C30(H30), C45(H45),
 C33(H33), C40(H40), C31(H31), C34(H34), C37(H37), C12(H12), C7(H7), C38(H38),
 C48(H48), C47(H47), C55(H55), C54(H54), C51(H51), C52(H52), C28(H28), C21(H21),
  C25(H25), C26(H26), C27(H27), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C56(H56A,H56B,H56C), C35(H35A,H35B,H35C), C49(H49A,H49B,
 H49C)
;
_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 0.86484(17) -0.05739(8) 0.63978(7) 0.0811(7) Uani 1 1 d . . . . .
N1 N 0.7360(6) 0.3995(4) 0.4533(3) 0.0513(18) Uani 1 1 d . . . . .
H1 H 0.7158 0.3711 0.4817 0.062 Uiso 1 1 calc R . . . .
N2 N 0.6305(7) 0.2689(4) 0.4633(3) 0.0547(19) Uani 1 1 d . . . . .
N3 N 0.6554(8) 0.3623(4) 0.5504(3) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.7538(8) 0.4745(5) 0.4562(4) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.7869(9) 0.5031(5) 0.3992(4) 0.063(3) Uani 1 1 d . . . . .
H2 H 0.8061 0.5529 0.3896 0.076 Uiso 1 1 calc R . . . .
C3 C 0.7837(9) 0.4391(5) 0.3618(4) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.7974 0.4385 0.3221 0.077 Uiso 1 1 calc R . . . .
C4 C 0.7550(8) 0.3751(4) 0.3979(5) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.7440(7) 0.2952(5) 0.3802(4) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.6989(9) 0.2454(5) 0.4190(4) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.7364(11) 0.1638(6) 0.4265(5) 0.083(3) Uani 1 1 d . . . . .
H7 H 0.7805 0.1329 0.4018 0.099 Uiso 1 1 calc R . . . .
C8 C 0.6893(10) 0.1465(4) 0.4788(6) 0.077(4) Uani 1 1 d . . . . .
C9 C 0.6227(9) 0.2124(5) 0.5034(4) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.5838(9) 0.2308(4) 0.5607(4) 0.059(2) Uani 1 1 d . . . . .
C11 C 0.5910(9) 0.3064(5) 0.5791(4) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.5350(9) 0.3425(5) 0.6283(4) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.4881 0.3181 0.6559 0.076 Uiso 1 1 calc R . . . .
C13 C 0.5622(10) 0.4171(5) 0.6274(4) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.5362 0.4538 0.6534 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6399(9) 0.4293(5) 0.5781(4) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.6944(8) 0.4992(4) 0.5605(4) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.7454(8) 0.5208(4) 0.5096(4) 0.056(2) Uani 1 1 d . . . . .
C17 C 0.7143(15) 0.0786(8) 0.5046(6) 0.118(5) Uani 1 1 d . . . . .
C18 C 0.7496(13) 0.0154(8) 0.5296(6) 0.103(4) Uani 1 1 d . . . . .
C19 C 0.7892(14) -0.0552(7) 0.5581(8) 0.134(6) Uani 1 1 d . . . . .
C20 C 0.7046(19) -0.0985(8) 0.5955(7) 0.152(7) Uani 1 1 d . . . . .
H20 H 0.6141 -0.0889 0.6024 0.182 Uiso 1 1 calc R . . . .
C21 C 0.7835(16) -0.1564(9) 0.6168(9) 0.143(8) Uani 1 1 d . . . . .
H21 H 0.7587 -0.1929 0.6431 0.171 Uiso 1 1 calc R . . . .
C22 C 0.898(2) -0.1545(7) 0.5959(7) 0.159(8) Uani 1 1 d . . . . .
H22 H 0.9611 -0.1912 0.6037 0.191 Uiso 1 1 calc R . . . .
C23 C 0.9138(17) -0.0882(7) 0.5590(6) 0.127(5) Uani 1 1 d . . . . .
H23 H 0.9862 -0.0719 0.5409 0.152 Uiso 1 1 calc R . . . .
C24 C 0.820(2) 0.0035(16) 0.7065(11) 0.26(2) Uani 1 1 d . . . . .
H24 H 0.7300 0.0123 0.7150 0.311 Uiso 1 1 calc R . . . .
C25 C 0.894(2) -0.0645(15) 0.7293(9) 0.192(12) Uani 1 1 d . . . . .
H25 H 0.8685 -0.1050 0.7519 0.230 Uiso 1 1 calc R . . . .
C26 C 1.010(2) -0.0490(9) 0.7068(8) 0.158(8) Uani 1 1 d . . . . .
H26 H 1.0836 -0.0786 0.7139 0.189 Uiso 1 1 calc R . . . .
C27 C 1.0049(13) 0.0141(8) 0.6734(6) 0.100(4) Uani 1 1 d . . . . .
H27 H 1.0762 0.0319 0.6553 0.120 Uiso 1 1 calc R . . . .
C28 C 0.8846(17) 0.0515(9) 0.6677(11) 0.171(11) Uani 1 1 d . . . . .
H28 H 0.8565 0.0936 0.6458 0.205 Uiso 1 1 calc R . . . .
C29 C 0.7904(9) 0.2694(5) 0.3246(4) 0.062(3) Uani 1 1 d . . . . .
C30 C 0.9010(9) 0.2970(5) 0.3018(4) 0.061(3) Uani 1 1 d . . . . .
H30 H 0.9493 0.3347 0.3218 0.074 Uiso 1 1 calc R . . . .
C31 C 0.9401(9) 0.2690(5) 0.2496(5) 0.071(3) Uani 1 1 d . . . . .
H31 H 1.0129 0.2894 0.2342 0.085 Uiso 1 1 calc R . . . .
C32 C 0.8731(10) 0.2112(5) 0.2194(5) 0.068(3) Uani 1 1 d . . . . .
C33 C 0.7614(9) 0.1837(5) 0.2422(5) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.7144 0.1452 0.2227 0.079 Uiso 1 1 calc R . . . .
C34 C 0.7204(10) 0.2125(5) 0.2925(5) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.6443 0.1942 0.3062 0.081 Uiso 1 1 calc R . . . .
C35 C 0.9164(11) 0.1788(6) 0.1626(5) 0.093(4) Uani 1 1 d . . . . .
H35A H 0.8985 0.1253 0.1609 0.139 Uiso 1 1 calc GR . . . .
H35B H 1.0074 0.1869 0.1610 0.139 Uiso 1 1 calc GR . . . .
H35C H 0.8705 0.2036 0.1299 0.139 Uiso 1 1 calc GR . . . .
C36 C 0.5413(10) 0.1702(5) 0.5987(4) 0.061(2) Uani 1 1 d . . . . .
C37 C 0.4595(10) 0.1114(4) 0.5763(4) 0.069(3) Uani 1 1 d . . . . .
H37 H 0.4300 0.1123 0.5368 0.083 Uiso 1 1 calc R . . . .
C38 C 0.4230(10) 0.0546(5) 0.6100(5) 0.076(3) Uani 1 1 d . . . . .
H38 H 0.3723 0.0154 0.5935 0.092 Uiso 1 1 calc R . . . .
C39 C 0.4610(10) 0.0539(5) 0.6702(5) 0.067(3) Uani 1 1 d . . . . .
C40 C 0.5421(9) 0.1097(5) 0.6937(4) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.5700 0.1086 0.7333 0.080 Uiso 1 1 calc R . . . .
C41 C 0.5821(9) 0.1675(5) 0.6582(4) 0.063(3) Uani 1 1 d . . . . .
H41 H 0.6370 0.2050 0.6743 0.076 Uiso 1 1 calc R . . . .
C42 C 0.4171(12) -0.0110(5) 0.7094(5) 0.097(4) Uani 1 1 d . . . . .
H42A H 0.4739 -0.0537 0.7068 0.146 Uiso 1 1 calc GR . . . .
H42B H 0.3306 -0.0258 0.6965 0.146 Uiso 1 1 calc GR . . . .
H42C H 0.4194 0.0061 0.7494 0.146 Uiso 1 1 calc GR . . . .
C43 C 0.6933(9) 0.5583(4) 0.6094(4) 0.054(2) Uani 1 1 d . . . . .
C44 C 0.7851(9) 0.5557(5) 0.6563(4) 0.061(2) Uani 1 1 d . . . . .
H44 H 0.8489 0.5186 0.6571 0.073 Uiso 1 1 calc R . . . .
C45 C 0.7848(9) 0.6077(5) 0.7028(4) 0.068(3) Uani 1 1 d . . . . .
H45 H 0.8465 0.6044 0.7344 0.082 Uiso 1 1 calc R . . . .
C46 C 0.6892(9) 0.6651(5) 0.7010(5) 0.064(3) Uani 1 1 d . . . . .
C47 C 0.6015(10) 0.6656(5) 0.6534(5) 0.077(3) Uani 1 1 d . . . . .
H47 H 0.5366 0.7020 0.6524 0.093 Uiso 1 1 calc R . . . .
C48 C 0.6020(9) 0.6164(5) 0.6071(5) 0.070(3) Uani 1 1 d . . . . .
H48 H 0.5427 0.6217 0.5747 0.084 Uiso 1 1 calc R . . . .
C49 C 0.6855(11) 0.7237(6) 0.7521(5) 0.097(4) Uani 1 1 d . . . . .
H49A H 0.7094 0.6989 0.7887 0.146 Uiso 1 1 calc GR . . . .
H49B H 0.5999 0.7440 0.7527 0.146 Uiso 1 1 calc GR . . . .
H49C H 0.7451 0.7641 0.7462 0.146 Uiso 1 1 calc GR . . . .
C50 C 0.7982(9) 0.5986(4) 0.4997(3) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.7173(10) 0.6569(5) 0.4807(5) 0.088(4) Uani 1 1 d . . . . .
H51 H 0.6284 0.6493 0.4787 0.106 Uiso 1 1 calc R . . . .
C52 C 0.7649(9) 0.7263(6) 0.4647(6) 0.090(4) Uani 1 1 d . . . . .
H52 H 0.7084 0.7649 0.4520 0.108 Uiso 1 1 calc R . . . .
C53 C 0.8958(11) 0.7383(5) 0.4674(4) 0.077(3) Uani 1 1 d . . . . .
C54 C 0.9792(10) 0.6820(5) 0.4904(4) 0.074(3) Uani 1 1 d . . . . .
H54 H 1.0678 0.6906 0.4950 0.089 Uiso 1 1 calc R . . . .
C55 C 0.9286(9) 0.6136(5) 0.5060(4) 0.068(3) Uani 1 1 d . . . . .
H55 H 0.9844 0.5760 0.5213 0.082 Uiso 1 1 calc R . . . .
C56 C 0.9576(12) 0.8132(5) 0.4445(6) 0.105(4) Uani 1 1 d . . . . .
H56A H 1.0133 0.8353 0.4754 0.158 Uiso 1 1 calc GR . . . .
H56B H 0.8904 0.8486 0.4324 0.158 Uiso 1 1 calc GR . . . .
H56C H 1.0067 0.8016 0.4117 0.158 Uiso 1 1 calc GR . . . .


_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 C19 1.968(18) . ?
Fe1 C20 2.015(15) . ?
Fe1 C21 1.990(15) . ?
Fe1 C22 2.025(15) . ?
Fe1 C23 2.026(13) . ?
Fe1 C24 1.950(19) . ?
Fe1 C25 2.05(2) . ?
Fe1 C26 2.071(17) . ?
Fe1 C27 2.030(12) . ?
Fe1 C28 2.026(16) . ?
N1 H1 0.8600 . ?
N1 C1 1.334(10) . ?
N1 C4 1.364(11) . ?
N2 C6 1.346(11) . ?
N2 C9 1.360(10) . ?
N3 C11 1.383(10) . ?
N3 C14 1.354(10) . ?
C1 C2 1.460(12) . ?
C1 C16 1.476(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(12) . ?
C3 H3 0.9300 . ?
C4 C3 1.441(12) . ?
C4 C5 1.466(11) . ?
C5 C6 1.357(12) . ?
C5 C29 1.464(12) . ?
C6 C7 1.496(13) . ?
C7 H7 0.9300 . ?
C8 C7 1.358(15) . ?
C8 C17 1.350(17) . ?
C9 C8 1.485(13) . ?
C9 C10 1.437(12) . ?
C10 C11 1.395(11) . ?
C10 C36 1.464(11) . ?
C11 C12 1.453(12) . ?
C12 H12 0.9300 . ?
C13 C12 1.345(11) . ?
C13 H13 0.9300 . ?
C14 C13 1.452(13) . ?
C15 C14 1.425(11) . ?
C15 C16 1.369(12) . ?
C15 C43 1.527(11) . ?
C17 C18 1.291(18) . ?
C19 C18 1.448(18) . ?
C19 C23 1.417(18) . ?
C20 C19 1.48(2) . ?
C20 H20 0.9800 . ?
C20 C21 1.37(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.31(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.458(18) . ?
C23 H23 0.9300 . ?
C24 H24 0.9800 . ?
C25 C24 1.49(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.38(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.347(19) . ?
C27 H27 0.9300 . ?
C28 C24 1.43(4) . ?
C28 C27 1.41(2) . ?
C28 H28 0.9300 . ?
C29 C34 1.411(12) . ?
C30 C29 1.387(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(12) . ?
C31 H31 0.9300 . ?
C32 C31 1.386(12) . ?
C32 C35 1.518(13) . ?
C33 C32 1.395(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.352(12) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.411(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.336(12) . ?
C38 H38 0.9300 . ?
C39 C38 1.401(13) . ?
C39 C42 1.543(12) . ?
C40 C39 1.377(12) . ?
C40 H40 0.9300 . ?
C41 C36 1.393(12) . ?
C41 C40 1.385(12) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.379(12) . ?
C43 C48 1.394(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.403(12) . ?
C45 H45 0.9300 . ?
C46 C45 1.417(13) . ?
C46 C47 1.364(14) . ?
C46 C49 1.559(12) . ?
C47 H47 0.9300 . ?
C48 C47 1.368(13) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C16 1.501(11) . ?
C50 C51 1.375(12) . ?
C50 C55 1.377(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(13) . ?
C52 H52 0.9300 . ?
C53 C52 1.372(13) . ?
C53 C54 1.393(13) . ?
C53 C56 1.574(13) . ?
C54 H54 0.9300 . ?
C55 C54 1.373(12) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Fe1 C20 43.7(6) . . ?
C19 Fe1 C21 68.7(7) . . ?
C19 Fe1 C22 67.5(5) . . ?
C19 Fe1 C23 41.5(5) . . ?
C19 Fe1 C25 164.8(8) . . ?
C19 Fe1 C26 156.2(9) . . ?
C19 Fe1 C27 124.7(6) . . ?
C19 Fe1 C28 107.6(8) . . ?
C20 Fe1 C21 40.1(6) . . ?
C20 Fe1 C22 67.2(8) . . ?
C20 Fe1 C23 72.6(8) . . ?
C20 Fe1 C25 122.1(8) . . ?
C20 Fe1 C26 157.5(8) . . ?
C20 Fe1 C27 162.4(6) . . ?
C20 Fe1 C28 123.9(8) . . ?
C21 Fe1 C22 38.2(6) . . ?
C21 Fe1 C23 69.9(6) . . ?
C21 Fe1 C25 103.7(9) . . ?
C21 Fe1 C26 121.9(8) . . ?
C21 Fe1 C27 157.0(7) . . ?
C21 Fe1 C28 160.5(6) . . ?
C22 Fe1 C26 106.6(7) . . ?
C22 Fe1 C27 124.6(8) . . ?
C23 Fe1 C22 42.2(6) . . ?
C23 Fe1 C25 150.0(8) . . ?
C23 Fe1 C26 118.3(9) . . ?
C23 Fe1 C27 106.8(6) . . ?
C24 Fe1 C19 128.9(6) . . ?
C24 Fe1 C20 110.7(9) . . ?
C24 Fe1 C21 124.5(12) . . ?
C24 Fe1 C22 155.7(12) . . ?
C24 Fe1 C23 162.1(11) . . ?
C24 Fe1 C25 43.8(8) . . ?
C24 Fe1 C26 65.6(7) . . ?
C24 Fe1 C27 64.5(10) . . ?
C24 Fe1 C28 42.1(11) . . ?
C25 Fe1 C22 115.2(9) . . ?
C25 Fe1 C26 39.0(7) . . ?
C25 Fe1 C27 67.3(7) . . ?
C27 Fe1 C26 38.3(6) . . ?
C28 Fe1 C22 159.8(8) . . ?
C28 Fe1 C23 120.9(7) . . ?
C28 Fe1 C25 74.9(10) . . ?
C28 Fe1 C26 69.4(8) . . ?
C28 Fe1 C27 40.7(6) . . ?
C1 N1 H1 125.4 . . ?
C1 N1 C4 109.2(7) . . ?
C4 N1 H1 125.4 . . ?
C6 N2 C9 110.1(7) . . ?
C14 N3 C11 108.7(8) . . ?
N1 C1 C2 109.8(8) . . ?
N1 C1 C16 124.8(8) . . ?
C2 C1 C16 125.4(8) . . ?
C1 C2 H2 127.3 . . ?
C3 C2 C1 105.5(8) . . ?
C3 C2 H2 127.3 . . ?
C2 C3 H3 127.0 . . ?
C2 C3 C4 106.0(8) . . ?
C4 C3 H3 127.0 . . ?
N1 C4 C3 109.5(8) . . ?
N1 C4 C5 122.9(8) . . ?
C3 C4 C5 127.5(10) . . ?
C4 C5 C29 120.9(8) . . ?
C6 C5 C4 117.7(8) . . ?
C6 C5 C29 121.2(8) . . ?
N2 C6 C5 121.4(8) . . ?
N2 C6 C7 110.9(8) . . ?
C5 C6 C7 126.7(9) . . ?
C6 C7 H7 129.0 . . ?
C8 C7 C6 102.0(10) . . ?
C8 C7 H7 129.0 . . ?
C7 C8 C9 111.6(9) . . ?
C17 C8 C7 120.9(11) . . ?
C17 C8 C9 127.3(13) . . ?
N2 C9 C8 105.3(9) . . ?
N2 C9 C10 118.9(8) . . ?
C10 C9 C8 134.0(9) . . ?
C9 C10 C36 119.6(8) . . ?
C11 C10 C9 118.5(8) . . ?
C11 C10 C36 121.9(9) . . ?
N3 C11 C10 123.6(9) . . ?
N3 C11 C12 107.0(7) . . ?
C10 C11 C12 129.4(8) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 C11 108.6(8) . . ?
C13 C12 H12 125.7 . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.6(9) . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C13 109.1(8) . . ?
N3 C14 C15 123.9(9) . . ?
C15 C14 C13 127.0(8) . . ?
C14 C15 C43 111.0(8) . . ?
C16 C15 C14 131.8(8) . . ?
C16 C15 C43 117.2(7) . . ?
C1 C16 C50 109.6(8) . . ?
C15 C16 C1 126.9(8) . . ?
C15 C16 C50 123.4(8) . . ?
C18 C17 C8 174.5(16) . . ?
C17 C18 C19 179.4(15) . . ?
C18 C19 Fe1 121.5(10) . . ?
C18 C19 C20 122.7(13) . . ?
C18 C19 C23 125.9(15) . . ?
C20 C19 Fe1 69.8(10) . . ?
C23 C19 Fe1 71.4(9) . . ?
C23 C19 C20 111.2(13) . . ?
Fe1 C20 H20 128.6 . . ?
C19 C20 Fe1 66.5(9) . . ?
C19 C20 H20 128.6 . . ?
C21 C20 Fe1 69.0(10) . . ?
C21 C20 C19 102.9(16) . . ?
C21 C20 H20 128.5 . . ?
Fe1 C21 H21 124.7 . . ?
C20 C21 Fe1 70.9(9) . . ?
C20 C21 H21 123.8 . . ?
C22 C21 Fe1 72.3(9) . . ?
C22 C21 C20 112.5(16) . . ?
C22 C21 H21 123.7 . . ?
Fe1 C22 H22 129.5 . . ?
C21 C22 Fe1 69.5(10) . . ?
C21 C22 H22 124.0 . . ?
C21 C22 C23 112.2(16) . . ?
C23 C22 Fe1 68.9(7) . . ?
C23 C22 H22 123.9 . . ?
Fe1 C23 H23 126.2 . . ?
C19 C23 Fe1 67.0(9) . . ?
C19 C23 H23 129.4 . . ?
C22 C23 Fe1 68.9(8) . . ?
C22 C23 C19 101.1(15) . . ?
C22 C23 H23 129.5 . . ?
Fe1 C24 H24 122.0 . . ?
C25 C24 Fe1 71.6(10) . . ?
C25 C24 H24 121.8 . . ?
C28 C24 Fe1 71.8(14) . . ?
C28 C24 H24 122.0 . . ?
C28 C24 C25 116(2) . . ?
Fe1 C25 H25 125.1 . . ?
C24 C25 Fe1 64.6(12) . . ?
C24 C25 H25 130.7 . . ?
C26 C25 Fe1 71.4(11) . . ?
C26 C25 C24 99(2) . . ?
C26 C25 H25 130.5 . . ?
Fe1 C26 H26 129.1 . . ?
C25 C26 Fe1 69.6(13) . . ?
C25 C26 H26 124.0 . . ?
C27 C26 Fe1 69.2(8) . . ?
C27 C26 C25 112.2(19) . . ?
C27 C26 H26 123.8 . . ?
Fe1 C27 H27 127.7 . . ?
C26 C27 Fe1 72.5(10) . . ?
C26 C27 H27 122.2 . . ?
C26 C27 C28 115.7(17) . . ?
C28 C27 Fe1 69.5(8) . . ?
C28 C27 H27 122.0 . . ?
Fe1 C28 H28 124.5 . . ?
C24 C28 Fe1 66.1(10) . . ?
C24 C28 H28 131.5 . . ?
C27 C28 Fe1 69.8(8) . . ?
C27 C28 C24 97.0(18) . . ?
C27 C28 H28 131.6 . . ?
C30 C29 C5 123.6(8) . . ?
C30 C29 C34 117.5(9) . . ?
C34 C29 C5 118.8(9) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(9) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(9) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C35 122.1(10) . . ?
C33 C32 C31 118.0(10) . . ?
C33 C32 C35 119.9(9) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(9) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.7(9) . . ?
C33 C34 H34 119.2 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C10 121.3(8) . . ?
C41 C36 C10 121.3(8) . . ?
C41 C36 C37 117.3(8) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(9) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(9) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C42 120.2(9) . . ?
C40 C39 C38 119.6(9) . . ?
C40 C39 C42 120.1(9) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(9) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.9(9) . . ?
C40 C41 H41 119.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C15 120.1(8) . . ?
C44 C43 C48 118.8(8) . . ?
C48 C43 C15 121.1(9) . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.7(8) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(9) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C49 120.5(10) . . ?
C47 C46 C45 116.8(9) . . ?
C47 C46 C49 122.7(9) . . ?
C46 C47 H47 117.6 . . ?
C48 C47 C46 124.9(9) . . ?
C48 C47 H47 117.6 . . ?
C43 C48 H48 120.7 . . ?
C47 C48 C43 118.6(10) . . ?
C47 C48 H48 120.7 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C16 120.5(8) . . ?
C51 C50 C55 117.6(8) . . ?
C55 C50 C16 121.8(7) . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.5(10) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.9(9) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 119.5(9) . . ?
C52 C53 C56 122.8(10) . . ?
C54 C53 C56 117.7(10) . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 118.9(10) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 C54 122.3(9) . . ?
C50 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.783

# start Validation Reply Form
_vrf_EXPT005_mr-kgt-617_mo       
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE:The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_RINTA01_mr-kgt-617_mo       
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_SHFSU01_mr-kgt-617_mo       
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.10
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT020_mr-kgt-617_mo       
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.266 Report
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT026_mr-kgt-617_mo       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 25% Check
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT084_mr-kgt-617_mo       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.53 Report
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT193_mr-kgt-617_mo       
;
PROBLEM: Cell and Diffraction Temperatures Differ by .... 143 Degree
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT080_mr-kgt-617_mo       
;
PROBLEM: Maximum Shift/Error ............................ 0.15 Why ?
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT082_mr-kgt-617_mo       
;
PROBLEM: High R1 Value .................................. 0.18 Report
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT213_mr-kgt-617_mo       
;
PROBLEM: Atom C8 has ADP max/min Ratio ..... 4.8 prolat
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT230_mr-kgt-617_mo       
;
PROBLEM: Hirshfeld Test Diff for C7 --C8 . 7.7 s.u.
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT234_mr-kgt-617_mo       
;
PROBLEM: Large Hirshfeld Difference Fe1 --C24 . 0.26 Ang.
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT241_mr-kgt-617_mo       
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C24 Check
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT242_mr-kgt-617_mo       
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of Fe1 Check
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT341_mr-kgt-617_mo       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01549 Ang.
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
_vrf_PLAT939_mr-kgt-617_mo       
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S . 106.99 Check
RESPONSE: The crystals were of poor quality to get good data. Despite several attempts toget good quality crystals, we did not succeed.
;
# end Validation Reply Form
