# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1813531'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H92 Fe2 N14 O14'
_chemical_formula_weight         1657.43

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.077(5)
_cell_length_b                   13.443(5)
_cell_length_c                   14.103(5)
_cell_angle_alpha                62.358(5)
_cell_angle_beta                 74.156(5)
_cell_angle_gamma                72.733(5)
_cell_volume                     1912.0(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32037
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7129
_reflns_number_gt                4861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²+3.7439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7129
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.56273(5) 0.07650(5) 0.77141(5) 0.01781(19) Uani 1 1 d . . . . .
O1 O 0.5266(3) 0.0474(2) 0.6636(2) 0.0237(7) Uani 1 1 d . . . . .
O2 O 0.4186(3) -0.1377(3) 0.7595(3) 0.0371(8) Uani 1 1 d . . . . .
O3 O 0.5458(3) -0.2891(3) 0.7568(3) 0.0382(9) Uani 1 1 d . . . . .
O4 O 0.7369(3) -0.2441(3) 0.3941(3) 0.0365(8) Uani 1 1 d . . . . .
O5 O 0.8066(3) -0.0904(3) 0.2876(3) 0.0398(9) Uani 1 1 d . . . . .
O6 O 0.7634(3) 0.1910(3) 0.4392(3) 0.0320(8) Uani 1 1 d . . . . .
O7 O 0.5738(3) 0.2401(3) 0.4754(3) 0.0362(8) Uani 1 1 d . . . . .
N1 N 0.4344(3) 0.2135(3) 0.7755(3) 0.0177(8) Uani 1 1 d . . . . .
N2 N 0.4681(3) -0.0282(3) 0.9058(3) 0.0201(8) Uani 1 1 d . . . . .
N3 N 0.7068(3) -0.0545(3) 0.8086(3) 0.0223(8) Uani 1 1 d . . . . .
N4 N 0.6746(3) 0.1894(3) 0.6877(3) 0.0180(8) Uani 1 1 d . . . . .
N5 N 0.5100(4) -0.1856(3) 0.7196(3) 0.0312(9) Uani 1 1 d . . . . .
N6 N 0.7495(3) -0.1493(3) 0.3732(3) 0.0326(10) Uani 1 1 d . . . . .
N7 N 0.6656(4) 0.1688(3) 0.4710(3) 0.0298(9) Uani 1 1 d . . . . .
C1 C 0.4332(4) 0.3297(3) 0.7087(3) 0.0185(9) Uani 1 1 d . . . . .
C2 C 0.3187(4) 0.3960(3) 0.7308(3) 0.0204(9) Uani 1 1 d . . . . .
C3 C 0.2506(4) 0.3210(3) 0.8061(3) 0.0200(9) Uani 1 1 d . . . . .
C4 C 0.3227(4) 0.2085(3) 0.8332(3) 0.0196(9) Uani 1 1 d . . . . .
C5 C 0.2848(4) 0.1091(3) 0.9100(3) 0.0219(10) Uani 1 1 d . . . . .
H5A H 0.204494 0.117349 0.942320 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3514(4) -0.0006(3) 0.9447(3) 0.0219(10) Uani 1 1 d . . . . .
C7 C 0.3081(4) -0.1021(4) 1.0255(3) 0.0245(10) Uani 1 1 d . . . . .
C8 C 0.4001(4) -0.1919(3) 1.0340(3) 0.0232(10) Uani 1 1 d . . . . .
C9 C 0.4999(4) -0.1465(3) 0.9605(3) 0.0216(10) Uani 1 1 d . . . . .
C10 C 0.6086(4) -0.2102(3) 0.9434(3) 0.0240(10) Uani 1 1 d . . . . .
H10A H 0.618311 -0.290799 0.984145 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7061(4) -0.1692(3) 0.8728(3) 0.0219(10) Uani 1 1 d . . . . .
C12 C 0.8206(4) -0.2371(3) 0.8588(3) 0.0246(10) Uani 1 1 d . . . . .
C13 C 0.8925(4) -0.1640(4) 0.7865(4) 0.0262(10) Uani 1 1 d . . . . .
C14 C 0.8211(4) -0.0503(3) 0.7566(3) 0.0234(10) Uani 1 1 d . . . . .
C15 C 0.8605(4) 0.0508(3) 0.6912(3) 0.0238(10) Uani 1 1 d . . . . .
H15A H 0.941816 0.043793 0.662066 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7953(4) 0.1608(3) 0.6636(3) 0.0209(10) Uani 1 1 d . . . . .
C17 C 0.8435(4) 0.2630(4) 0.6026(3) 0.0228(10) Uani 1 1 d . . . . .
C18 C 0.7521(4) 0.3538(3) 0.5850(3) 0.0204(9) Uani 1 1 d . . . . .
C19 C 0.6456(4) 0.3081(3) 0.6358(3) 0.0192(9) Uani 1 1 d . . . . .
C20 C 0.5303(4) 0.3720(3) 0.6365(3) 0.0163(9) Uani 1 1 d . . . . .
C21 C 0.2836(4) 0.5242(3) 0.6957(3) 0.0229(10) Uani 1 1 d . . . . .
H21A H 0.196880 0.547061 0.705898 0.028 Uiso 1 1 calc R U . . .
H21B H 0.313974 0.563483 0.617638 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3319(4) 0.5611(4) 0.7610(4) 0.0303(11) Uani 1 1 d . . . . .
H22A H 0.304595 0.643785 0.739526 0.045 Uiso 1 1 calc R U . . .
H22B H 0.417988 0.543251 0.746962 0.045 Uiso 1 1 calc R U . . .
H22C H 0.304292 0.520042 0.838456 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1226(4) 0.3455(4) 0.8501(4) 0.0252(10) Uani 1 1 d . . . . .
H23A H 0.101908 0.421483 0.852264 0.030 Uiso 1 1 calc R U . . .
H23B H 0.106864 0.287260 0.925267 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0463(4) 0.3441(4) 0.7813(4) 0.0319(11) Uani 1 1 d . . . . .
H24A H -0.036499 0.358033 0.813354 0.048 Uiso 1 1 calc R U . . .
H24B H 0.067340 0.269303 0.778269 0.048 Uiso 1 1 calc R U . . .
H24C H 0.058909 0.404225 0.707745 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1843(4) -0.1055(4) 1.0795(4) 0.0281(11) Uani 1 1 d . . . . .
H25A H 0.182368 -0.170853 1.151798 0.034 Uiso 1 1 calc R U . . .
H25B H 0.148014 -0.034167 1.089975 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1160(5) -0.1175(5) 1.0139(5) 0.0464(14) Uani 1 1 d . . . . .
H26A H 0.034431 -0.118220 1.050553 0.070 Uiso 1 1 calc R U . . .
H26B H 0.150377 -0.189363 1.005556 0.070 Uiso 1 1 calc R U . . .
H26C H 0.117988 -0.052873 0.942314 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4016(4) -0.3162(4) 1.1040(4) 0.0305(11) Uani 1 1 d . . . . .
H27A H 0.334551 -0.323970 1.164151 0.037 Uiso 1 1 calc R U . . .
H27B H 0.474729 -0.351000 1.136057 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3945(5) -0.3817(4) 1.0433(4) 0.0421(14) Uani 1 1 d . . . . .
H28A H 0.397564 -0.462726 1.092936 0.063 Uiso 1 1 calc R U . . .
H28B H 0.460711 -0.374661 0.983588 0.063 Uiso 1 1 calc R U . . .
H28C H 0.320566 -0.350095 1.014046 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8517(4) -0.3659(4) 0.9133(4) 0.0324(12) Uani 1 1 d . . . . .
H29A H 0.936309 -0.389912 0.918921 0.039 Uiso 1 1 calc R U . . .
H29B H 0.806921 -0.392518 0.987814 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8262(5) -0.4218(4) 0.8545(5) 0.0462(14) Uani 1 1 d . . . . .
H30A H 0.843886 -0.505204 0.895464 0.069 Uiso 1 1 calc R U . . .
H30B H 0.874826 -0.400602 0.782590 0.069 Uiso 1 1 calc R U . . .
H30C H 0.743009 -0.396549 0.846558 0.069 Uiso 1 1 calc R U . . .
C31 C 1.0211(4) -0.1925(4) 0.7512(4) 0.0306(11) Uani 1 1 d . . . . .
H31A H 1.042071 -0.137223 0.675733 0.037 Uiso 1 1 calc R U . . .
H31B H 1.041961 -0.269978 0.752179 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0905(4) -0.1895(4) 0.8223(4) 0.0403(13) Uani 1 1 d . . . . .
H32A H 1.174543 -0.208002 0.795944 0.060 Uiso 1 1 calc R U . . .
H32B H 1.071758 -0.245801 0.896762 0.060 Uiso 1 1 calc R U . . .
H32C H 1.070738 -0.112765 0.821023 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9712(4) 0.2649(4) 0.5673(4) 0.0284(11) Uani 1 1 d . . . . .
H33A H 1.015486 0.198598 0.622027 0.034 Uiso 1 1 calc R U . . .
H33B H 0.985216 0.335557 0.563685 0.034 Uiso 1 1 calc R U . . .
C34 C 1.0168(4) 0.2604(5) 0.4591(4) 0.0399(13) Uani 1 1 d . . . . .
H34A H 1.100972 0.261145 0.440127 0.060 Uiso 1 1 calc R U . . .
H34B H 0.975043 0.327171 0.404100 0.060 Uiso 1 1 calc R U . . .
H34C H 1.004152 0.190137 0.462390 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7663(4) 0.4762(3) 0.5373(3) 0.0246(10) Uani 1 1 d . . . . .
H35A H 0.705206 0.526398 0.491294 0.029 Uiso 1 1 calc R U . . .
H35B H 0.843969 0.483564 0.490757 0.029 Uiso 1 1 calc R U . . .
C36 C 0.7562(4) 0.5154(4) 0.6249(4) 0.0314(11) Uani 1 1 d . . . . .
H36A H 0.776204 0.591357 0.591523 0.047 Uiso 1 1 calc R U . . .
H36B H 0.810365 0.460821 0.675521 0.047 Uiso 1 1 calc R U . . .
H36C H 0.675551 0.519408 0.664142 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5093(3) 0.4912(3) 0.5471(3) 0.0180(9) Uani 1 1 d . . . . .
H37A H 0.509673 0.554810 0.559515 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5813(4) -0.0021(4) 0.6010(3) 0.0244(10) Uani 1 1 d . . . . .
C39 C 0.5784(4) -0.1156(4) 0.6204(4) 0.0263(10) Uani 1 1 d . . . . .
C40 C 0.6335(4) -0.1631(4) 0.5485(4) 0.0272(11) Uani 1 1 d . . . . .
H40A H 0.627657 -0.238380 0.564403 0.033 Uiso 1 1 calc R U . . .
C41 C 0.6979(4) -0.1007(4) 0.4523(3) 0.0263(10) Uani 1 1 d . . . . .
C42 C 0.7124(4) 0.0058(4) 0.4295(3) 0.0263(10) Uani 1 1 d . . . . .
H42A H 0.761191 0.046077 0.365433 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6542(4) 0.0521(4) 0.5020(4) 0.0264(10) 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 O1 1.915(3) . ?
Fe1 N1 2.037(3) . ?
Fe1 N2 2.044(3) . ?
Fe1 N4 2.051(3) . ?
Fe1 N3 2.056(3) . ?
O1 C38 1.274(5) . ?
O2 N5 1.234(5) . ?
O3 N5 1.220(5) . ?
O4 N6 1.215(5) . ?
O5 N6 1.241(5) . ?
O6 N7 1.218(5) . ?
O7 N7 1.240(5) . ?
N1 C4 1.376(5) . ?
N1 C1 1.399(5) . ?
N2 C6 1.372(5) . ?
N2 C9 1.390(5) . ?
N3 C14 1.379(5) . ?
N3 C11 1.380(5) . ?
N4 C16 1.381(5) . ?
N4 C19 1.389(5) . ?
N5 C39 1.461(6) . ?
N6 C41 1.454(6) . ?
N7 C43 1.459(6) . ?
C1 C20 1.393(6) . ?
C1 C2 1.447(6) . ?
C2 C3 1.357(6) . ?
C2 C21 1.511(5) . ?
C3 C4 1.433(6) . ?
C3 C23 1.499(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.379(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(6) . ?
C7 C8 1.359(6) . ?
C7 C25 1.484(6) . ?
C8 C9 1.438(6) . ?
C8 C27 1.493(6) . ?
C9 C10 1.366(6) . ?
C10 C11 1.385(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.434(6) . ?
C12 C13 1.360(6) . ?
C12 C29 1.505(6) . ?
C13 C14 1.442(6) . ?
C13 C31 1.487(6) . ?
C14 C15 1.380(6) . ?
C15 C16 1.379(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.439(6) . ?
C17 C18 1.356(6) . ?
C17 C33 1.490(6) . ?
C18 C19 1.450(6) . ?
C18 C35 1.506(5) . ?
C19 C20 1.403(6) . ?
C20 C37 1.510(5) . ?
C21 C22 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.482(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.484(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.492(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.496(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.516(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C37 1.309(8) 2_666 ?
C37 H37A 0.9500 . ?
C38 C43 1.422(6) . ?
C38 C39 1.430(6) . ?
C39 C40 1.364(6) . ?
C40 C41 1.380(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.368(6) . ?
C42 C43 1.366(6) . ?
C42 H42A 0.9500 . ?

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
O1 Fe1 N1 102.76(13) . . ?
O1 Fe1 N2 99.13(13) . . ?
N1 Fe1 N2 89.01(13) . . ?
O1 Fe1 N4 105.03(13) . . ?
N1 Fe1 N4 86.89(13) . . ?
N2 Fe1 N4 155.81(14) . . ?
O1 Fe1 N3 96.98(13) . . ?
N1 Fe1 N3 160.25(14) . . ?
N2 Fe1 N3 87.25(14) . . ?
N4 Fe1 N3 88.61(13) . . ?
C38 O1 Fe1 136.9(3) . . ?
C4 N1 C1 105.5(3) . . ?
C4 N1 Fe1 125.7(3) . . ?
C1 N1 Fe1 128.0(3) . . ?
C6 N2 C9 105.6(3) . . ?
C6 N2 Fe1 126.2(3) . . ?
C9 N2 Fe1 126.7(3) . . ?
C14 N3 C11 105.4(3) . . ?
C14 N3 Fe1 126.5(3) . . ?
C11 N3 Fe1 126.7(3) . . ?
C16 N4 C19 105.9(3) . . ?
C16 N4 Fe1 126.0(3) . . ?
C19 N4 Fe1 127.9(3) . . ?
O3 N5 O2 123.8(4) . . ?
O3 N5 C39 117.4(4) . . ?
O2 N5 C39 118.8(4) . . ?
O4 N6 O5 123.7(4) . . ?
O4 N6 C41 119.5(4) . . ?
O5 N6 C41 116.8(4) . . ?
O6 N7 O7 124.2(4) . . ?
O6 N7 C43 118.3(4) . . ?
O7 N7 C43 117.4(4) . . ?
C20 C1 N1 123.9(4) . . ?
C20 C1 C2 126.9(4) . . ?
N1 C1 C2 109.2(3) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 C21 123.7(4) . . ?
C1 C2 C21 127.9(4) . . ?
C2 C3 C4 106.9(4) . . ?
C2 C3 C23 128.5(4) . . ?
C4 C3 C23 124.5(4) . . ?
N1 C4 C5 125.0(4) . . ?
N1 C4 C3 111.0(3) . . ?
C5 C4 C3 124.0(4) . . ?
C6 C5 C4 126.9(4) . . ?
C6 C5 H5A 116.6 . . ?
C4 C5 H5A 116.6 . . ?
N2 C6 C5 124.3(4) . . ?
N2 C6 C7 110.7(4) . . ?
C5 C6 C7 125.0(4) . . ?
C8 C7 C6 106.4(4) . . ?
C8 C7 C25 128.0(4) . . ?
C6 C7 C25 125.4(4) . . ?
C7 C8 C9 107.5(4) . . ?
C7 C8 C27 128.1(4) . . ?
C9 C8 C27 124.4(4) . . ?
C10 C9 N2 124.8(4) . . ?
C10 C9 C8 125.3(4) . . ?
N2 C9 C8 109.8(4) . . ?
C9 C10 C11 126.7(4) . . ?
C9 C10 H10A 116.7 . . ?
C11 C10 H10A 116.7 . . ?
N3 C11 C10 123.8(4) . . ?
N3 C11 C12 110.3(4) . . ?
C10 C11 C12 125.8(4) . . ?
C13 C12 C11 107.4(4) . . ?
C13 C12 C29 127.6(4) . . ?
C11 C12 C29 125.0(4) . . ?
C12 C13 C14 106.3(4) . . ?
C12 C13 C31 127.7(4) . . ?
C14 C13 C31 125.7(4) . . ?
N3 C14 C15 123.4(4) . . ?
N3 C14 C13 110.6(4) . . ?
C15 C14 C13 125.9(4) . . ?
C16 C15 C14 127.3(4) . . ?
C16 C15 H15A 116.3 . . ?
C14 C15 H15A 116.3 . . ?
C15 C16 N4 125.3(4) . . ?
C15 C16 C17 124.6(4) . . ?
N4 C16 C17 110.1(3) . . ?
C18 C17 C16 107.4(4) . . ?
C18 C17 C33 127.8(4) . . ?
C16 C17 C33 124.8(4) . . ?
C17 C18 C19 107.0(4) . . ?
C17 C18 C35 123.6(4) . . ?
C19 C18 C35 128.7(4) . . ?
N4 C19 C20 124.2(4) . . ?
N4 C19 C18 109.5(3) . . ?
C20 C19 C18 126.3(4) . . ?
C1 C20 C19 124.4(4) . . ?
C1 C20 C37 118.1(4) . . ?
C19 C20 C37 117.3(3) . . ?
C2 C21 C22 111.0(4) . . ?
C2 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C2 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 111.5(4) . . ?
C3 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C3 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C7 111.0(4) . . ?
C26 C25 H25A 109.4 . . ?
C7 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C7 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.4(4) . . ?
C8 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C8 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C12 112.9(4) . . ?
C30 C29 H29A 109.0 . . ?
C12 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C12 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.1(4) . . ?
C13 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C13 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.8(4) . . ?
C17 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 111.7(3) . . ?
C18 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C18 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C37 C20 121.4(5) 2_666 . ?
C37 C37 H37A 119.3 2_666 . ?
C20 C37 H37A 119.3 . . ?
O1 C38 C43 122.3(4) . . ?
O1 C38 C39 125.5(4) . . ?
C43 C38 C39 112.2(4) . . ?
C40 C39 C38 123.5(4) . . ?
C40 C39 N5 116.4(4) . . ?
C38 C39 N5 120.0(4) . . ?
C39 C40 C41 119.3(4) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C42 C41 C40 121.5(4) . . ?
C42 C41 N6 119.8(4) . . ?
C40 C41 N6 118.7(4) . . ?
C43 C42 C41 117.8(4) . . ?
C43 C42 H42A 121.1 . . ?
C41 C42 H42A 121.1 . . ?
C42 C43 C38 125.4(4) . . ?
C42 C43 N7 116.0(4) . . ?
C38 C43 N7 118.5(4) . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.093

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1813532'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-03-31 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H100 Cl2 Fe2 N8 O8'
_chemical_formula_weight         1556.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8619(12)
_cell_length_b                   13.5788(15)
_cell_length_c                   15.2373(18)
_cell_angle_alpha                64.626(2)
_cell_angle_beta                 78.507(2)
_cell_angle_gamma                71.060(2)
_cell_volume                     1915.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10445
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7006
_reflns_number_gt                4747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+6.3187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7006
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1998
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.85919(7) 0.41342(6) 0.85597(5) 0.0211(2) Uani 1 1 d . . . . .
Cl1 Cl 0.64688(13) 0.55000(11) 0.69462(9) 0.0320(3) Uani 1 1 d . . . . .
O1 O 0.6834(3) 0.5027(3) 0.7945(3) 0.0277(8) Uani 1 1 d . . . . .
O2 O 0.5101(3) 0.6035(3) 0.6969(3) 0.0372(9) Uani 1 1 d . . . . .
O3 O 0.6762(4) 0.4607(4) 0.6611(3) 0.0524(12) Uani 1 1 d . . . . .
O4 O 0.7186(4) 0.6305(4) 0.6347(3) 0.0542(13) Uani 1 1 d . . . . .
N1 N 0.9777(4) 0.5045(3) 0.7655(3) 0.0191(8) Uani 1 1 d . . . . .
N2 N 0.8344(4) 0.4946(3) 0.9437(3) 0.0218(9) Uani 1 1 d . . . . .
N3 N 0.7811(4) 0.2980(3) 0.9652(3) 0.0224(9) Uani 1 1 d . . . . .
N4 N 0.9258(4) 0.3092(3) 0.7854(3) 0.0225(9) Uani 1 1 d . . . . .
C1 C 1.0350(4) 0.5038(4) 0.6759(3) 0.0178(10) Uani 1 1 d . . . . .
C2 C 1.1081(5) 0.5883(4) 0.6294(3) 0.0213(10) Uani 1 1 d . . . . .
C3 C 1.0920(5) 0.6409(4) 0.6914(4) 0.0212(10) Uani 1 1 d . . . . .
C4 C 1.0098(5) 0.5910(4) 0.7728(3) 0.0196(10) Uani 1 1 d . . . . .
C5 C 0.9635(5) 0.6287(4) 0.8480(3) 0.0218(10) Uani 1 1 d . . . . .
H5A H 0.991714 0.689363 0.845238 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8805(5) 0.5856(4) 0.9261(3) 0.0183(10) Uani 1 1 d . . . . .
C7 C 0.8316(5) 0.6277(4) 1.0019(3) 0.0224(10) Uani 1 1 d . . . . .
C8 C 0.7519(5) 0.5651(4) 1.0647(3) 0.0214(10) Uani 1 1 d . . . . .
C9 C 0.7546(5) 0.4823(4) 1.0285(3) 0.0196(10) Uani 1 1 d . . . . .
C10 C 0.6931(5) 0.3968(4) 1.0766(3) 0.0227(11) Uani 1 1 d . . . . .
H10A H 0.637646 0.397526 1.133134 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7075(5) 0.3097(4) 1.0470(4) 0.0232(11) Uani 1 1 d . . . . .
C12 C 0.6506(5) 0.2167(4) 1.0996(4) 0.0293(12) Uani 1 1 d . . . . .
C13 C 0.6864(5) 0.1494(4) 1.0492(4) 0.0277(12) Uani 1 1 d . . . . .
C14 C 0.7677(5) 0.1992(4) 0.9673(4) 0.0226(11) Uani 1 1 d . . . . .
C15 C 0.8242(5) 0.1578(4) 0.8955(3) 0.0226(11) Uani 1 1 d . . . . .
H15A H 0.812360 0.087585 0.904828 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8958(5) 0.2084(4) 0.8118(3) 0.0195(10) Uani 1 1 d . . . . .
C17 C 0.9460(5) 0.1633(4) 0.7381(4) 0.0222(10) Uani 1 1 d . . . . .
C18 C 1.0014(4) 0.2406(4) 0.6634(3) 0.0194(10) Uani 1 1 d . . . . .
C19 C 0.9854(4) 0.3327(4) 0.6922(3) 0.0167(10) Uani 1 1 d . . . . .
C20 C 1.0254(4) 0.4316(4) 0.6358(3) 0.0190(10) Uani 1 1 d . . . . .
C21 C 1.2041(5) 0.6014(4) 0.5417(3) 0.0229(11) Uani 1 1 d . . . . .
H21A H 1.225211 0.674425 0.519438 0.027 Uiso 1 1 calc R U . . .
H21B H 1.163920 0.602613 0.488248 0.027 Uiso 1 1 calc R U . . .
C22 C 1.3287(5) 0.5057(5) 0.5644(4) 0.0310(12) Uani 1 1 d . . . . .
H22A H 1.388376 0.516176 0.505713 0.047 Uiso 1 1 calc R U . . .
H22B H 1.308077 0.433288 0.586286 0.047 Uiso 1 1 calc R U . . .
H22C H 1.370137 0.505819 0.615899 0.047 Uiso 1 1 calc R U . . .
C23 C 1.1527(5) 0.7321(4) 0.6775(4) 0.0253(11) Uani 1 1 d . . . . .
H23A H 1.243440 0.714706 0.649259 0.030 Uiso 1 1 calc R U . . .
H23B H 1.155942 0.732636 0.741797 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0768(6) 0.8503(4) 0.6106(4) 0.0352(13) Uani 1 1 d . . . . .
H24A H 1.116978 0.907198 0.606763 0.053 Uiso 1 1 calc R U . . .
H24B H 0.986035 0.866973 0.636980 0.053 Uiso 1 1 calc R U . . .
H24C H 1.079096 0.852076 0.545296 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8639(5) 0.7257(4) 1.0052(4) 0.0264(11) Uani 1 1 d . . . . .
H25A H 0.956691 0.722034 0.982575 0.032 Uiso 1 1 calc R U . . .
H25B H 0.852121 0.719335 1.073335 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7779(5) 0.8407(4) 0.9415(4) 0.0315(12) Uani 1 1 d . . . . .
H26A H 0.803788 0.901841 0.944557 0.047 Uiso 1 1 calc R U . . .
H26B H 0.686281 0.846145 0.965411 0.047 Uiso 1 1 calc R U . . .
H26C H 0.789018 0.847299 0.873937 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6734(5) 0.5782(4) 1.1549(4) 0.0252(11) Uani 1 1 d . . . . .
H27A H 0.721987 0.604645 1.185087 0.030 Uiso 1 1 calc R U . . .
H27B H 0.662833 0.503539 1.202447 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5395(5) 0.6615(5) 1.1325(4) 0.0343(13) Uani 1 1 d . . . . .
H28A H 0.490691 0.664227 1.193240 0.052 Uiso 1 1 calc R U . . .
H28B H 0.492050 0.637064 1.100645 0.052 Uiso 1 1 calc R U . . .
H28C H 0.549476 0.736934 1.089167 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5634(6) 0.2007(5) 1.1941(4) 0.0380(14) Uani 1 1 d . . . . .
H29A H 0.570753 0.119144 1.232157 0.046 Uiso 1 1 calc R U . . .
H29B H 0.592269 0.229641 1.233919 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4278(6) 0.2615(5) 1.1721(5) 0.0448(15) Uani 1 1 d . . . . .
H30A H 0.372617 0.250666 1.233032 0.067 Uiso 1 1 calc R U . . .
H30B H 0.399183 0.232132 1.133316 0.067 Uiso 1 1 calc R U . . .
H30C H 0.420569 0.342325 1.135306 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6466(5) 0.0439(4) 1.0722(4) 0.0324(13) Uani 1 1 d . . . . .
H31A H 0.634166 0.042124 1.010311 0.039 Uiso 1 1 calc R U . . .
H31B H 0.561409 0.048298 1.110598 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7428(6) -0.0652(5) 1.1279(4) 0.0424(15) Uani 1 1 d . . . . .
H32A H 0.710514 -0.129421 1.139037 0.064 Uiso 1 1 calc R U . . .
H32B H 0.753140 -0.065920 1.190630 0.064 Uiso 1 1 calc R U . . .
H32C H 0.827319 -0.071121 1.090182 0.064 Uiso 1 1 calc R U . . .
C33 C 0.9357(5) 0.0528(4) 0.7452(4) 0.0272(12) Uani 1 1 d . . . . .
H33A H 0.939949 0.055556 0.678739 0.033 Uiso 1 1 calc R U . . .
H33B H 0.849671 0.042065 0.777661 0.033 Uiso 1 1 calc R U . . .
C34 C 1.0426(5) -0.0483(4) 0.8015(4) 0.0326(13) Uani 1 1 d . . . . .
H34A H 1.027740 -0.118298 0.807276 0.049 Uiso 1 1 calc R U . . .
H34B H 1.041175 -0.049951 0.866646 0.049 Uiso 1 1 calc R U . . .
H34C H 1.127668 -0.041556 0.766812 0.049 Uiso 1 1 calc R U . . .
C35 C 1.0788(5) 0.2218(4) 0.5758(4) 0.0246(11) Uani 1 1 d . . . . .
H35A H 1.057457 0.293146 0.517478 0.030 Uiso 1 1 calc R U . . .
H35B H 1.052731 0.163949 0.566133 0.030 Uiso 1 1 calc R U . . .
C36 C 1.2266(5) 0.1832(5) 0.5850(4) 0.0374(14) Uani 1 1 d . . . . .
H36A H 1.272146 0.180222 0.523468 0.056 Uiso 1 1 calc R U . . .
H36B H 1.249943 0.107849 0.637362 0.056 Uiso 1 1 calc R U . . .
H36C H 1.252112 0.236871 0.600071 0.056 Uiso 1 1 calc R U . . .
C37 C 1.0478(5) 0.4652(4) 0.5289(3) 0.0218(10) Uani 1 1 d . . . . .
H37A H 1.131060 0.436615 0.501571 0.026 Uiso 1 1 calc R U . . .
C1S C 0.6350(11) 0.0155(8) 0.6781(9) 0.108(5) Uani 1 1 d . . . . .
H1SA H 0.670416 -0.057498 0.725567 0.130 Uiso 1 1 calc R U . . .
C2S C 0.6219(11) 0.0273(11) 0.5885(11) 0.121(4) Uani 1 1 d . . . . .
H2SA H 0.640668 -0.036824 0.572688 0.145 Uiso 1 1 calc R U . . .
C3S C 0.5758(7) 0.1467(8) 0.5128(7) 0.073(2) Uani 1 1 d . . . . .
H3SA H 0.563390 0.159775 0.448266 0.088 Uiso 1 1 calc R U . . .
C4S C 0.5544(7) 0.2282(7) 0.5388(6) 0.059(2) Uani 1 1 d . . . . .
H4SA H 0.530635 0.302814 0.490411 0.071 Uiso 1 1 calc R U . . .
C5S C 0.5634(8) 0.2168(9) 0.6349(7) 0.089(3) Uani 1 1 d . . . . .
H5SA H 0.546629 0.281693 0.649273 0.106 Uiso 1 1 calc R U . . .
C6S C 0.5954(8) 0.1142(9) 0.7035(8) 0.097(4) Uani 1 1 d . . . . .
H6SA H 0.592686 0.104379 0.769332 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.989(4) . ?
Fe1 N2 2.000(4) . ?
Fe1 N3 2.003(4) . ?
Fe1 N4 2.004(4) . ?
Fe1 O1 2.056(4) . ?
Cl1 O2 1.427(4) . ?
Cl1 O4 1.431(4) . ?
Cl1 O3 1.432(4) . ?
Cl1 O1 1.457(4) . ?
N1 C4 1.380(6) . ?
N1 C1 1.386(6) . ?
N2 C9 1.382(6) . ?
N2 C6 1.383(6) . ?
N3 C11 1.381(6) . ?
N3 C14 1.383(6) . ?
N4 C16 1.380(6) . ?
N4 C19 1.384(6) . ?
C1 C20 1.396(6) . ?
C1 C2 1.456(6) . ?
C2 C3 1.364(6) . ?
C2 C21 1.505(7) . ?
C3 C4 1.424(6) . ?
C3 C23 1.505(7) . ?
C4 C5 1.391(6) . ?
C5 C6 1.374(6) . ?
C6 C7 1.438(6) . ?
C7 C8 1.356(7) . ?
C7 C25 1.505(6) . ?
C8 C9 1.439(6) . ?
C8 C27 1.514(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.391(7) . ?
C11 C12 1.435(7) . ?
C12 C13 1.352(7) . ?
C12 C29 1.530(7) . ?
C13 C14 1.421(7) . ?
C13 C31 1.507(7) . ?
C14 C15 1.387(7) . ?
C15 C16 1.380(6) . ?
C16 C17 1.436(6) . ?
C17 C18 1.369(7) . ?
C17 C33 1.497(6) . ?
C18 C19 1.444(6) . ?
C18 C35 1.503(6) . ?
C19 C20 1.404(6) . ?
C20 C37 1.483(6) . ?
C21 C22 1.516(7) . ?
C23 C24 1.539(7) . ?
C25 C26 1.539(7) . ?
C27 C28 1.520(7) . ?
C29 C30 1.460(8) . ?
C31 C32 1.510(8) . ?
C33 C34 1.524(7) . ?
C35 C36 1.533(7) . ?
C37 C37 1.326(9) 2_766 ?
C1S C2S 1.336(16) . ?
C1S C6S 1.461(15) . ?
C2S C3S 1.520(14) . ?
C3S C4S 1.270(11) . ?
C4S C5S 1.425(12) . ?
C5S C6S 1.318(12) . ?

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
N1 Fe1 N2 90.00(16) . . ?
N1 Fe1 N3 165.36(16) . . ?
N2 Fe1 N3 88.08(16) . . ?
N1 Fe1 N4 87.80(16) . . ?
N2 Fe1 N4 165.43(17) . . ?
N3 Fe1 N4 90.42(16) . . ?
N1 Fe1 O1 102.08(15) . . ?
N2 Fe1 O1 95.56(15) . . ?
N3 Fe1 O1 92.55(15) . . ?
N4 Fe1 O1 98.99(15) . . ?
O2 Cl1 O4 110.9(3) . . ?
O2 Cl1 O3 111.1(3) . . ?
O4 Cl1 O3 110.2(3) . . ?
O2 Cl1 O1 106.3(2) . . ?
O4 Cl1 O1 108.9(2) . . ?
O3 Cl1 O1 109.3(2) . . ?
Cl1 O1 Fe1 132.2(2) . . ?
C4 N1 C1 104.5(4) . . ?
C4 N1 Fe1 127.7(3) . . ?
C1 N1 Fe1 127.5(3) . . ?
C9 N2 C6 104.6(4) . . ?
C9 N2 Fe1 127.9(3) . . ?
C6 N2 Fe1 127.1(3) . . ?
C11 N3 C14 104.3(4) . . ?
C11 N3 Fe1 127.1(3) . . ?
C14 N3 Fe1 127.6(3) . . ?
C16 N4 C19 105.4(4) . . ?
C16 N4 Fe1 125.6(3) . . ?
C19 N4 Fe1 127.6(3) . . ?
N1 C1 C20 125.0(4) . . ?
N1 C1 C2 110.5(4) . . ?
C20 C1 C2 124.5(4) . . ?
C3 C2 C1 106.2(4) . . ?
C3 C2 C21 125.0(4) . . ?
C1 C2 C21 127.7(4) . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 C23 126.5(4) . . ?
C4 C3 C23 126.5(4) . . ?
N1 C4 C5 124.6(4) . . ?
N1 C4 C3 111.7(4) . . ?
C5 C4 C3 123.7(4) . . ?
C6 C5 C4 125.5(4) . . ?
C5 C6 N2 124.9(4) . . ?
C5 C6 C7 124.5(4) . . ?
N2 C6 C7 110.6(4) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 C25 128.6(4) . . ?
C6 C7 C25 124.2(4) . . ?
C7 C8 C9 106.4(4) . . ?
C7 C8 C27 127.9(4) . . ?
C9 C8 C27 125.8(4) . . ?
N2 C9 C10 124.7(4) . . ?
N2 C9 C8 111.1(4) . . ?
C10 C9 C8 124.1(4) . . ?
C9 C10 C11 123.9(4) . . ?
N3 C11 C10 125.3(4) . . ?
N3 C11 C12 110.3(4) . . ?
C10 C11 C12 124.4(4) . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 C29 127.5(5) . . ?
C11 C12 C29 125.1(5) . . ?
C12 C13 C14 106.4(4) . . ?
C12 C13 C31 127.7(5) . . ?
C14 C13 C31 125.9(4) . . ?
N3 C14 C15 123.0(4) . . ?
N3 C14 C13 111.6(4) . . ?
C15 C14 C13 125.3(4) . . ?
C16 C15 C14 126.6(4) . . ?
C15 C16 N4 125.8(4) . . ?
C15 C16 C17 123.5(4) . . ?
N4 C16 C17 110.7(4) . . ?
C18 C17 C16 106.7(4) . . ?
C18 C17 C33 128.6(5) . . ?
C16 C17 C33 124.7(4) . . ?
C17 C18 C19 106.8(4) . . ?
C17 C18 C35 124.6(4) . . ?
C19 C18 C35 128.1(4) . . ?
N4 C19 C20 124.1(4) . . ?
N4 C19 C18 110.1(4) . . ?
C20 C19 C18 125.8(4) . . ?
C1 C20 C19 122.2(4) . . ?
C1 C20 C37 118.9(4) . . ?
C19 C20 C37 118.7(4) . . ?
C2 C21 C22 111.6(4) . . ?
C3 C23 C24 112.5(4) . . ?
C7 C25 C26 112.3(4) . . ?
C8 C27 C28 112.4(4) . . ?
C30 C29 C12 110.0(5) . . ?
C13 C31 C32 114.5(5) . . ?
C17 C33 C34 113.2(4) . . ?
C18 C35 C36 113.0(4) . . ?
C37 C37 C20 120.4(6) 2_766 . ?
C2S C1S C6S 120.4(9) . . ?
C1S C2S C3S 117.8(11) . . ?
C4S C3S C2S 117.5(10) . . ?
C3S C4S C5S 125.2(9) . . ?
C6S C5S C4S 118.5(11) . . ?
C5S C6S C1S 120.0(11) . . ?

_refine_diff_density_max         1.118
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.111

