# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_n1320
_database_code_depnum_ccdc_archive 'CCDC 2132882'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri,  Saint Louis
United States of America
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-22 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         'C37 H45 Fe N7'
_chemical_formula_sum            'C37 H45 Fe N7'
_chemical_formula_weight         643.65

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8020(7)
_cell_length_b                   10.9200(4)
_cell_length_c                   18.9400(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.840(2)
_cell_angle_gamma                90
_cell_volume                     3341.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      75.44

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    3.899
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_T_max  0.6882
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            55470
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         76.044
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6858
_reflns_number_gt                5561
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²+1.3209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6858
_refine_ls_number_parameters     412
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.104
_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 0.27426(3) 0.43057(4) 0.37792(2) 0.02737(14) Uani 1 1 d . . . . .
N1 N 0.16224(14) 0.3727(2) 0.38312(13) 0.0320(5) Uani 1 1 d . . . . .
N2 N 0.16509(13) 0.3256(2) 0.45152(13) 0.0261(5) Uani 1 1 d . . . . .
N3 N 0.32095(13) 0.25736(19) 0.43155(12) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.28615(13) 0.20986(18) 0.47805(12) 0.0228(4) Uani 1 1 d . . . . .
N5 N 0.26156(16) 0.4096(2) 0.26619(16) 0.0369(6) Uani 1 1 d D . . . .
N6 N 0.2249(2) 0.4694(3) 0.21388(16) 0.0538(7) Uani 1 1 d D . . . .
N7 N 0.1930(4) 0.5430(7) 0.1624(3) 0.0538(7) Uani 0.678(10) 1 d D . P A 1
N7' N 0.1767(6) 0.4848(15) 0.1480(4) 0.0538(7) Uani 0.322(10) 1 d D . P A 2
C1 C 0.37285(19) 0.5196(2) 0.48214(16) 0.0308(6) Uani 1 1 d . . . . .
H1 H 0.424738 0.478657 0.503776 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3485(2) 0.6083(3) 0.42272(18) 0.0410(8) Uani 1 1 d . . . . .
H2 H 0.380793 0.636419 0.396771 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2685(2) 0.6482(3) 0.40842(18) 0.0431(8) Uani 1 1 d . . . . .
H3 H 0.237373 0.708227 0.371371 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2423(2) 0.5840(2) 0.45838(17) 0.0356(7) Uani 1 1 d . . . . .
H4 H 0.190588 0.593913 0.461095 0.043 Uiso 1 1 calc R U . . .
C5 C 0.30629(17) 0.5015(2) 0.50431(15) 0.0263(5) Uani 1 1 d . . . . .
C6 C 0.30070(16) 0.4041(2) 0.55991(15) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.24584(16) 0.2906(2) 0.51281(15) 0.0235(5) Uani 1 1 d . . . . .
H7 H 0.234284 0.240162 0.551189 0.028 Uiso 1 1 calc R U . . .
C8 C 0.08341(19) 0.4018(3) 0.33926(17) 0.0392(7) Uani 1 1 d D . . . .
C9 C 0.03474(19) 0.3690(3) 0.37847(18) 0.0419(7) Uani 1 1 d . . . . .
H9 H -0.023485 0.378671 0.359772 0.050 Uiso 1 1 calc R U . . .
C10 C 0.08759(18) 0.3199(3) 0.44963(17) 0.0332(6) Uani 1 1 d . . . . .
C11 C 0.0589(2) 0.4663(4) 0.26159(17) 0.0504(9) Uani 1 1 d D . . . .
H11 H 0.109401 0.510359 0.264603 0.061 Uiso 1 1 calc R U . . .
C12 C 0.0361(4) 0.3785(4) 0.1960(2) 0.0775(15) Uani 1 1 d D . . . .
H12A H 0.081557 0.320422 0.206712 0.116 Uiso 1 1 calc R U . . .
H12B H 0.025641 0.423326 0.147965 0.116 Uiso 1 1 calc R U . . .
H12C H -0.013938 0.333826 0.190103 0.116 Uiso 1 1 calc R U . . .
C13 C -0.0060(4) 0.5626(5) 0.2483(3) 0.0797(15) Uani 1 1 d D . . . .
H13A H -0.057981 0.523298 0.242004 0.120 Uiso 1 1 calc R U . . .
H13B H -0.014892 0.609207 0.201266 0.120 Uiso 1 1 calc R U . . .
H13C H 0.012421 0.618143 0.293107 0.120 Uiso 1 1 calc R U . . .
C14 C 0.06643(19) 0.2640(3) 0.51122(19) 0.0362(6) Uani 1 1 d . . . . .
H14 H 0.117716 0.228518 0.552819 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0034(3) 0.1605(4) 0.4738(3) 0.0572(10) Uani 1 1 d . . . . .
H15A H -0.047756 0.195074 0.434230 0.086 Uiso 1 1 calc R U . . .
H15B H -0.008552 0.119371 0.513867 0.086 Uiso 1 1 calc R U . . .
H15C H 0.026520 0.101275 0.449384 0.086 Uiso 1 1 calc R U . . .
C16 C 0.0305(2) 0.3580(3) 0.5472(2) 0.0478(8) Uani 1 1 d . . . . .
H16A H 0.069168 0.426549 0.567447 0.072 Uiso 1 1 calc R U . . .
H16B H 0.021284 0.320119 0.589842 0.072 Uiso 1 1 calc R U . . .
H16C H -0.022289 0.388049 0.507644 0.072 Uiso 1 1 calc R U . . .
C17 C 0.35652(16) 0.1621(2) 0.41308(15) 0.0250(5) Uani 1 1 d . . . . .
C18 C 0.34388(17) 0.0542(2) 0.44687(16) 0.0269(5) Uani 1 1 d . . . . .
H18 H 0.363050 -0.025432 0.442614 0.032 Uiso 1 1 calc R U . . .
C19 C 0.29834(16) 0.0863(2) 0.48735(16) 0.0245(5) Uani 1 1 d . . . . .
C20 C 0.40422(17) 0.1795(2) 0.36430(16) 0.0277(5) Uani 1 1 d . . . . .
H20 H 0.367362 0.221622 0.314970 0.033 Uiso 1 1 calc R U . . .
C21 C 0.47900(19) 0.2611(3) 0.4072(2) 0.0373(7) Uani 1 1 d . . . . .
H21A H 0.460285 0.341828 0.415806 0.056 Uiso 1 1 calc R U . . .
H21B H 0.510838 0.269965 0.376073 0.056 Uiso 1 1 calc R U . . .
H21C H 0.514004 0.223932 0.457496 0.056 Uiso 1 1 calc R U . . .
C22 C 0.43116(18) 0.0575(3) 0.34330(18) 0.0317(6) Uani 1 1 d . . . . .
H22A H 0.468350 0.015540 0.390930 0.048 Uiso 1 1 calc R U . . .
H22B H 0.460119 0.072121 0.310054 0.048 Uiso 1 1 calc R U . . .
H22C H 0.382325 0.006396 0.315398 0.048 Uiso 1 1 calc R U . . .
C23 C 0.26219(17) 0.0060(2) 0.52928(16) 0.0278(5) Uani 1 1 d . . . . .
H23 H 0.249752 0.057585 0.566683 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1810(2) -0.0500(3) 0.4705(2) 0.0442(8) Uani 1 1 d . . . . .
H24A H 0.144049 0.015462 0.439819 0.066 Uiso 1 1 calc R U . . .
H24B H 0.154429 -0.095684 0.498273 0.066 Uiso 1 1 calc R U . . .
H24C H 0.192776 -0.105538 0.435714 0.066 Uiso 1 1 calc R U . . .
C25 C 0.32234(19) -0.0947(3) 0.5748(2) 0.0367(7) Uani 1 1 d . . . . .
H25A H 0.330938 -0.150711 0.538421 0.055 Uiso 1 1 calc R U . . .
H25B H 0.299409 -0.140070 0.605837 0.055 Uiso 1 1 calc R U . . .
H25C H 0.375350 -0.057976 0.609301 0.055 Uiso 1 1 calc R U . . .
C26 C 0.26114(16) 0.4541(2) 0.61374(15) 0.0251(5) Uani 1 1 d . . . . .
C27 C 0.25042(19) 0.5790(2) 0.62182(17) 0.0307(6) Uani 1 1 d . . . . .
H27 H 0.262779 0.635682 0.590142 0.037 Uiso 1 1 calc R U . . .
C28 C 0.22198(19) 0.6224(3) 0.67534(18) 0.0372(7) Uani 1 1 d . . . . .
H28 H 0.214380 0.707860 0.679260 0.045 Uiso 1 1 calc R U . . .
C29 C 0.20471(19) 0.5413(3) 0.72296(18) 0.0367(7) Uani 1 1 d . . . . .
H29 H 0.184968 0.570806 0.759247 0.044 Uiso 1 1 calc R U . . .
C30 C 0.21648(18) 0.4172(3) 0.71713(17) 0.0340(6) Uani 1 1 d . . . . .
H30 H 0.205147 0.361150 0.749761 0.041 Uiso 1 1 calc R U . . .
C31 C 0.24494(17) 0.3743(3) 0.66345(16) 0.0289(6) Uani 1 1 d . . . . .
H31 H 0.253525 0.288977 0.660559 0.035 Uiso 1 1 calc R U . . .
C32 C 0.38781(16) 0.3623(2) 0.61698(15) 0.0235(5) Uani 1 1 d . . . . .
C33 C 0.40623(18) 0.2423(2) 0.64526(15) 0.0291(6) Uani 1 1 d . . . . .
H33 H 0.363842 0.181985 0.628023 0.035 Uiso 1 1 calc R U . . .
C34 C 0.48567(19) 0.2101(3) 0.69821(16) 0.0345(6) Uani 1 1 d . . . . .
H34 H 0.497001 0.128260 0.716743 0.041 Uiso 1 1 calc R U . . .
C35 C 0.54839(18) 0.2968(3) 0.72405(17) 0.0365(7) Uani 1 1 d . . . . .
H35 H 0.603176 0.274015 0.758276 0.044 Uiso 1 1 calc R U . . .
C36 C 0.53035(18) 0.4170(3) 0.69947(17) 0.0343(6) Uani 1 1 d . . . . .
H36 H 0.572545 0.477518 0.718033 0.041 Uiso 1 1 calc R U . . .
C37 C 0.45054(17) 0.4493(3) 0.64764(16) 0.0274(5) Uani 1 1 d . . . . .
H37 H 0.438511 0.532662 0.632786 0.033 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 N5 2.044(3) . ?
Fe1 N1 2.133(2) . ?
Fe1 N3 2.143(2) . ?
Fe1 C1 2.238(3) . ?
Fe1 C2 2.301(3) . ?
Fe1 C5 2.347(3) . ?
Fe1 C3 2.458(3) . ?
Fe1 C4 2.486(3) . ?
N1 C8 1.335(4) . ?
N1 N2 1.375(3) . ?
N2 C10 1.366(3) . ?
N2 C7 1.469(3) . ?
N3 C17 1.339(3) . ?
N3 N4 1.374(3) . ?
N4 C19 1.366(3) . ?
N4 C7 1.457(3) . ?
N5 N6 1.136(3) . ?
N6 N7' 1.192(7) . ?
N6 N7 1.206(5) . ?
C1 C2 1.409(4) . ?
C1 C5 1.427(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.403(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.529(3) . ?
C6 C32 1.541(4) . ?
C6 C26 1.561(3) . ?
C6 C7 1.598(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.404(4) . ?
C8 C11 1.520(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.498(4) . ?
C11 C12 1.484(5) . ?
C11 C13 1.505(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.515(4) . ?
C14 C15 1.539(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(4) . ?
C17 C20 1.507(4) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.498(4) . ?
C20 C21 1.522(4) . ?
C20 C22 1.524(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.524(4) . ?
C23 C24 1.533(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.394(4) . ?
C26 C31 1.399(4) . ?
C27 C28 1.393(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.394(4) . ?
C32 C33 1.401(4) . ?
C33 C34 1.392(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?
C37 H37 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
N5 Fe1 N1 108.39(10) . . ?
N5 Fe1 N3 104.11(9) . . ?
N1 Fe1 N3 84.29(9) . . ?
N5 Fe1 C1 131.78(10) . . ?
N1 Fe1 C1 119.33(10) . . ?
N3 Fe1 C1 87.76(9) . . ?
N5 Fe1 C2 105.84(10) . . ?
N1 Fe1 C2 129.53(11) . . ?
N3 Fe1 C2 121.44(11) . . ?
C1 Fe1 C2 36.13(11) . . ?
N5 Fe1 C5 165.15(10) . . ?
N1 Fe1 C5 83.22(9) . . ?
N3 Fe1 C5 85.88(8) . . ?
C1 Fe1 C5 36.18(10) . . ?
C2 Fe1 C5 59.32(9) . . ?
N5 Fe1 C3 110.76(10) . . ?
N1 Fe1 C3 98.25(11) . . ?
N3 Fe1 C3 142.02(9) . . ?
C1 Fe1 C3 57.84(11) . . ?
C2 Fe1 C3 34.09(13) . . ?
C5 Fe1 C3 57.15(9) . . ?
N5 Fe1 C4 139.09(10) . . ?
N1 Fe1 C4 73.29(10) . . ?
N3 Fe1 C4 116.58(9) . . ?
C1 Fe1 C4 57.55(11) . . ?
C2 Fe1 C4 56.58(11) . . ?
C5 Fe1 C4 34.16(9) . . ?
C3 Fe1 C4 33.01(10) . . ?
C8 N1 N2 106.8(2) . . ?
C8 N1 Fe1 131.3(2) . . ?
N2 N1 Fe1 119.29(17) . . ?
C10 N2 N1 110.8(2) . . ?
C10 N2 C7 130.6(2) . . ?
N1 N2 C7 118.6(2) . . ?
C17 N3 N4 105.3(2) . . ?
C17 N3 Fe1 133.96(17) . . ?
N4 N3 Fe1 116.59(15) . . ?
C19 N4 N3 111.44(19) . . ?
C19 N4 C7 128.4(2) . . ?
N3 N4 C7 120.10(19) . . ?
N6 N5 Fe1 127.7(2) . . ?
N5 N6 N7' 152.9(9) . . ?
N5 N6 N7 172.4(5) . . ?
C2 C1 C5 108.4(3) . . ?
C2 C1 Fe1 74.35(18) . . ?
C5 C1 Fe1 76.06(16) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
Fe1 C1 H1 115.9 . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 Fe1 79.10(19) . . ?
C1 C2 Fe1 69.52(16) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 117.4 . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 Fe1 66.81(17) . . ?
C4 C3 Fe1 74.59(17) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 124.2 . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 Fe1 72.40(18) . . ?
C5 C4 Fe1 67.57(15) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 106.4(2) . . ?
C4 C5 C6 126.4(3) . . ?
C1 C5 C6 126.9(2) . . ?
C4 C5 Fe1 78.26(16) . . ?
C1 C5 Fe1 67.76(15) . . ?
C6 C5 Fe1 114.52(16) . . ?
C5 C6 C32 110.6(2) . . ?
C5 C6 C26 112.6(2) . . ?
C32 C6 C26 104.1(2) . . ?
C5 C6 C7 110.9(2) . . ?
C32 C6 C7 111.12(19) . . ?
C26 C6 C7 107.36(19) . . ?
N4 C7 N2 107.7(2) . . ?
N4 C7 C6 114.9(2) . . ?
N2 C7 C6 113.9(2) . . ?
N4 C7 H7 106.6 . . ?
N2 C7 H7 106.6 . . ?
C6 C7 H7 106.6 . . ?
N1 C8 C9 109.3(3) . . ?
N1 C8 C11 120.8(3) . . ?
C9 C8 C11 129.8(3) . . ?
C10 C9 C8 107.2(3) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
N2 C10 C9 105.9(3) . . ?
N2 C10 C14 125.4(3) . . ?
C9 C10 C14 128.6(3) . . ?
C12 C11 C13 113.0(4) . . ?
C12 C11 C8 112.2(3) . . ?
C13 C11 C8 111.9(3) . . ?
C12 C11 H11 106.4 . . ?
C13 C11 H11 106.4 . . ?
C8 C11 H11 106.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 111.5(3) . . ?
C10 C14 C15 108.3(3) . . ?
C16 C14 C15 109.9(3) . . ?
C10 C14 H14 109.0 . . ?
C16 C14 H14 109.0 . . ?
C15 C14 H14 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 110.4(2) . . ?
N3 C17 C20 120.8(2) . . ?
C18 C17 C20 128.7(2) . . ?
C19 C18 C17 106.6(2) . . ?
C19 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
N4 C19 C18 106.2(2) . . ?
N4 C19 C23 124.5(2) . . ?
C18 C19 C23 129.2(2) . . ?
C17 C20 C21 109.7(2) . . ?
C17 C20 C22 111.7(2) . . ?
C21 C20 C22 110.5(2) . . ?
C17 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C22 C20 H20 108.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 111.4(2) . . ?
C19 C23 C24 109.4(2) . . ?
C25 C23 C24 110.3(2) . . ?
C19 C23 H23 108.5 . . ?
C25 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 117.3(2) . . ?
C27 C26 C6 122.3(2) . . ?
C31 C26 C6 119.9(2) . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C37 C32 C33 117.4(2) . . ?
C37 C32 C6 118.9(2) . . ?
C33 C32 C6 123.4(2) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 121.5(3) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N2 C10 2.6(3) . . . . ?
Fe1 N1 N2 C10 166.15(18) . . . . ?
C8 N1 N2 C7 -177.3(2) . . . . ?
Fe1 N1 N2 C7 -13.8(3) . . . . ?
C17 N3 N4 C19 -1.2(3) . . . . ?
Fe1 N3 N4 C19 159.24(17) . . . . ?
C17 N3 N4 C7 176.4(2) . . . . ?
Fe1 N3 N4 C7 -23.2(3) . . . . ?
Fe1 N5 N6 N7' -132.0(13) . . . . ?
C5 C1 C2 C3 1.3(3) . . . . ?
Fe1 C1 C2 C3 70.4(2) . . . . ?
C5 C1 C2 Fe1 -69.10(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
Fe1 C2 C3 C4 63.6(2) . . . . ?
C1 C2 C3 Fe1 -64.0(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
Fe1 C3 C4 C5 58.0(2) . . . . ?
C2 C3 C4 Fe1 -58.6(2) . . . . ?
C3 C4 C5 C1 1.4(3) . . . . ?
Fe1 C4 C5 C1 62.36(17) . . . . ?
C3 C4 C5 C6 -172.9(3) . . . . ?
Fe1 C4 C5 C6 -111.9(3) . . . . ?
C3 C4 C5 Fe1 -61.0(2) . . . . ?
C2 C1 C5 C4 -1.6(3) . . . . ?
Fe1 C1 C5 C4 -69.56(19) . . . . ?
C2 C1 C5 C6 172.6(2) . . . . ?
Fe1 C1 C5 C6 104.7(2) . . . . ?
C2 C1 C5 Fe1 67.95(19) . . . . ?
C4 C5 C6 C32 -162.1(2) . . . . ?
C1 C5 C6 C32 24.7(3) . . . . ?
Fe1 C5 C6 C32 104.5(2) . . . . ?
C4 C5 C6 C26 -46.2(4) . . . . ?
C1 C5 C6 C26 140.7(3) . . . . ?
Fe1 C5 C6 C26 -139.54(18) . . . . ?
C4 C5 C6 C7 74.1(3) . . . . ?
C1 C5 C6 C7 -99.0(3) . . . . ?
Fe1 C5 C6 C7 -19.2(3) . . . . ?
C19 N4 C7 N2 -107.1(3) . . . . ?
N3 N4 C7 N2 75.8(3) . . . . ?
C19 N4 C7 C6 124.8(3) . . . . ?
N3 N4 C7 C6 -52.3(3) . . . . ?
C10 N2 C7 N4 128.1(3) . . . . ?
N1 N2 C7 N4 -52.0(3) . . . . ?
C10 N2 C7 C6 -103.3(3) . . . . ?
N1 N2 C7 C6 76.6(3) . . . . ?
C5 C6 C7 N4 74.5(3) . . . . ?
C32 C6 C7 N4 -49.0(3) . . . . ?
C26 C6 C7 N4 -162.1(2) . . . . ?
C5 C6 C7 N2 -50.4(3) . . . . ?
C32 C6 C7 N2 -173.88(19) . . . . ?
C26 C6 C7 N2 72.9(3) . . . . ?
N2 N1 C8 C9 -2.2(4) . . . . ?
Fe1 N1 C8 C9 -163.0(2) . . . . ?
N2 N1 C8 C11 175.0(3) . . . . ?
Fe1 N1 C8 C11 14.3(5) . . . . ?
N1 C8 C9 C10 1.0(4) . . . . ?
C11 C8 C9 C10 -175.9(3) . . . . ?
N1 N2 C10 C9 -2.0(3) . . . . ?
C7 N2 C10 C9 177.9(3) . . . . ?
N1 N2 C10 C14 174.6(3) . . . . ?
C7 N2 C10 C14 -5.5(5) . . . . ?
C8 C9 C10 N2 0.6(4) . . . . ?
C8 C9 C10 C14 -175.8(3) . . . . ?
N1 C8 C11 C12 91.5(4) . . . . ?
C9 C8 C11 C12 -91.9(5) . . . . ?
N1 C8 C11 C13 -140.3(4) . . . . ?
C9 C8 C11 C13 36.3(6) . . . . ?
N2 C10 C14 C16 118.2(3) . . . . ?
C9 C10 C14 C16 -66.0(4) . . . . ?
N2 C10 C14 C15 -120.8(3) . . . . ?
C9 C10 C14 C15 55.0(4) . . . . ?
N4 N3 C17 C18 0.6(3) . . . . ?
Fe1 N3 C17 C18 -154.8(2) . . . . ?
N4 N3 C17 C20 -177.8(2) . . . . ?
Fe1 N3 C17 C20 26.9(4) . . . . ?
N3 C17 C18 C19 0.2(3) . . . . ?
C20 C17 C18 C19 178.4(3) . . . . ?
N3 N4 C19 C18 1.3(3) . . . . ?
C7 N4 C19 C18 -176.0(2) . . . . ?
N3 N4 C19 C23 -174.8(2) . . . . ?
C7 N4 C19 C23 7.9(4) . . . . ?
C17 C18 C19 N4 -0.9(3) . . . . ?
C17 C18 C19 C23 174.9(3) . . . . ?
N3 C17 C20 C21 63.2(3) . . . . ?
C18 C17 C20 C21 -114.8(3) . . . . ?
N3 C17 C20 C22 -173.8(2) . . . . ?
C18 C17 C20 C22 8.1(4) . . . . ?
N4 C19 C23 C25 -143.2(3) . . . . ?
C18 C19 C23 C25 41.7(4) . . . . ?
N4 C19 C23 C24 94.6(3) . . . . ?
C18 C19 C23 C24 -80.5(4) . . . . ?
C5 C6 C26 C27 -13.7(4) . . . . ?
C32 C6 C26 C27 106.1(3) . . . . ?
C7 C6 C26 C27 -136.0(3) . . . . ?
C5 C6 C26 C31 174.5(2) . . . . ?
C32 C6 C26 C31 -65.6(3) . . . . ?
C7 C6 C26 C31 52.2(3) . . . . ?
C31 C26 C27 C28 -2.2(4) . . . . ?
C6 C26 C27 C28 -174.1(3) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C26 -0.9(5) . . . . ?
C27 C26 C31 C30 2.2(4) . . . . ?
C6 C26 C31 C30 174.3(3) . . . . ?
C5 C6 C32 C37 39.7(3) . . . . ?
C26 C6 C32 C37 -81.5(3) . . . . ?
C7 C6 C32 C37 163.3(2) . . . . ?
C5 C6 C32 C33 -145.9(2) . . . . ?
C26 C6 C32 C33 92.9(3) . . . . ?
C7 C6 C32 C33 -22.3(3) . . . . ?
C37 C32 C33 C34 -4.0(4) . . . . ?
C6 C32 C33 C34 -178.5(2) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 3.0(4) . . . . ?
C34 C35 C36 C37 -1.8(4) . . . . ?
C35 C36 C37 C32 -2.4(4) . . . . ?
C33 C32 C37 C36 5.2(4) . . . . ?
C6 C32 C37 C36 179.9(2) . . . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_n17719
_database_code_depnum_ccdc_archive 'CCDC 2132880'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri, Saint Louis
United States of America
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-22 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         'C38 H43 Li N2 O, 0.125(H2 O)'
_chemical_formula_sum            'C38 H43.25 Li N2 O1.12'
_chemical_formula_weight         552.93

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'
Li Li -0.0003 0.0001 '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'

_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                   10.0097(2)
_cell_length_b                   13.3716(2)
_cell_length_c                   13.7414(2)
_cell_angle_alpha                69.6737(8)
_cell_angle_beta                 77.3700(8)
_cell_angle_gamma                69.1267(8)
_cell_volume                     1602.03(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             594
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9199
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            37929
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9770
_reflns_number_gt                7115
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.3999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9770
_refine_ls_number_parameters     440
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.055
_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
Li1 Li 0.9134(2) 0.51578(18) 0.78836(19) 0.0235(5) Uani 1 1 d . . . . .
N1 N 0.72513(11) 0.57401(8) 0.71913(8) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.62122(10) 0.67406(8) 0.71804(8) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.91882(12) 0.69076(10) 0.74698(9) 0.0150(2) Uani 1 1 d . . . . .
C2 C 1.03397(13) 0.63287(10) 0.68682(10) 0.0180(2) Uani 1 1 d . . . . .
H2 H 1.044550 0.649494 0.613013 0.022 Uiso 1 1 calc R U . . .
C3 C 1.13054(13) 0.54623(10) 0.75490(11) 0.0214(3) Uani 1 1 d . . . . .
H3 H 1.216915 0.494577 0.734890 0.026 Uiso 1 1 calc R U . . .
C4 C 1.07638(14) 0.54987(11) 0.85743(11) 0.0222(3) Uani 1 1 d . . . . .
H4 H 1.120168 0.501565 0.918825 0.027 Uiso 1 1 calc R U . . .
C5 C 0.94558(13) 0.63784(10) 0.85312(10) 0.0184(2) Uani 1 1 d . . . . .
H5 H 0.885467 0.658281 0.911408 0.022 Uiso 1 1 calc R U . . .
C6 C 0.78740(12) 0.78740(9) 0.70636(9) 0.0140(2) Uani 1 1 d . . . . .
C7 C 0.76964(12) 0.89460(10) 0.73462(9) 0.0149(2) Uani 1 1 d . . . . .
C8 C 0.85746(13) 0.89851(10) 0.79784(10) 0.0179(2) Uani 1 1 d . . . . .
H8 H 0.933184 0.833347 0.825346 0.021 Uiso 1 1 calc R U . . .
C9 C 0.83597(14) 0.99688(11) 0.82150(10) 0.0215(3) Uani 1 1 d . . . . .
H9 H 0.896975 0.997872 0.865062 0.026 Uiso 1 1 calc R U . . .
C10 C 0.72688(15) 1.09284(11) 0.78221(10) 0.0227(3) Uani 1 1 d . . . . .
H10 H 0.711828 1.159336 0.799290 0.027 Uiso 1 1 calc R U . . .
C11 C 0.63941(14) 1.09101(10) 0.71744(10) 0.0214(3) Uani 1 1 d . . . . .
H11 H 0.564209 1.156554 0.689811 0.026 Uiso 1 1 calc R U . . .
C12 C 0.66188(13) 0.99358(10) 0.69314(10) 0.0187(2) Uani 1 1 d . . . . .
H12 H 0.602982 0.993813 0.647371 0.022 Uiso 1 1 calc R U . . .
C13 C 0.80694(12) 0.82493(9) 0.58536(9) 0.0151(2) Uani 1 1 d . . . . .
C14 C 0.92380(13) 0.86595(10) 0.53800(10) 0.0183(2) Uani 1 1 d . . . . .
H14 H 0.985345 0.867205 0.581007 0.022 Uiso 1 1 calc R U . . .
C15 C 0.95227(14) 0.90460(11) 0.43074(10) 0.0212(3) Uani 1 1 d . . . . .
H15 H 1.033476 0.930358 0.401068 0.025 Uiso 1 1 calc R U . . .
C16 C 0.86185(15) 0.90569(11) 0.36647(10) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.880278 0.932441 0.292714 0.029 Uiso 1 1 calc R U . . .
C17 C 0.74486(15) 0.86735(12) 0.41126(10) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.681927 0.868499 0.367922 0.031 Uiso 1 1 calc R U . . .
C18 C 0.71804(14) 0.82685(11) 0.51976(10) 0.0218(3) Uani 1 1 d . . . . .
H18 H 0.637495 0.800184 0.549055 0.026 Uiso 1 1 calc R U . . .
C19 C 0.64137(12) 0.75839(9) 0.75419(9) 0.0145(2) Uani 1 1 d . . . . .
H19 H 0.563587 0.828977 0.726214 0.017 Uiso 1 1 calc R U . . .
C20 C 0.60814(12) 0.72988(10) 0.87339(9) 0.0165(2) Uani 1 1 d . . . . .
C21 C 0.56546(15) 0.81378(12) 0.92223(10) 0.0237(3) Uani 1 1 d . . . . .
H21 H 0.557282 0.888949 0.881244 0.028 Uiso 1 1 calc R U . . .
C22 C 0.53476(17) 0.78876(14) 1.03005(12) 0.0322(3) Uani 1 1 d . . . . .
H22 H 0.507768 0.846530 1.062272 0.039 Uiso 1 1 calc R U . . .
C23 C 0.54334(16) 0.67988(14) 1.09079(11) 0.0305(3) Uani 1 1 d . . . . .
H23 H 0.523424 0.662693 1.164554 0.037 Uiso 1 1 calc R U . . .
C24 C 0.58103(14) 0.59666(12) 1.04331(10) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.585190 0.522177 1.084403 0.030 Uiso 1 1 calc R U . . .
C25 C 0.61288(13) 0.62142(11) 0.93568(10) 0.0201(3) Uani 1 1 d . . . . .
H25 H 0.638364 0.563439 0.903896 0.024 Uiso 1 1 calc R U . . .
C26 C 0.66925(13) 0.52243(10) 0.67786(9) 0.0174(2) Uani 1 1 d . . . . .
C27 C 0.53031(13) 0.58798(10) 0.65207(10) 0.0191(2) Uani 1 1 d . . . . .
H27 H 0.468254 0.569689 0.622259 0.023 Uiso 1 1 calc R U . . .
C28 C 0.50178(12) 0.68455(10) 0.67873(9) 0.0161(2) Uani 1 1 d . . . . .
C29 C 0.75633(14) 0.41047(10) 0.66061(10) 0.0205(3) Uani 1 1 d . . . . .
H29 H 0.772793 0.353192 0.730278 0.025 Uiso 1 1 calc R U . . .
C30 C 0.67629(16) 0.37458(12) 0.60257(11) 0.0274(3) Uani 1 1 d . . . . .
H30A H 0.584314 0.368920 0.643190 0.041 Uiso 1 1 calc R U . . .
H30B H 0.734568 0.301560 0.593026 0.041 Uiso 1 1 calc R U . . .
H30C H 0.658568 0.430193 0.534212 0.041 Uiso 1 1 calc R U . . .
C31 C 0.90289(16) 0.41461(13) 0.59945(12) 0.0300(3) Uani 1 1 d . . . . .
H31A H 0.888813 0.468163 0.529760 0.045 Uiso 1 1 calc R U . . .
H31B H 0.959692 0.340074 0.592945 0.045 Uiso 1 1 calc R U . . .
H31C H 0.953888 0.438227 0.636526 0.045 Uiso 1 1 calc R U . . .
C32 C 0.37108(13) 0.78622(10) 0.66520(10) 0.0185(2) Uani 1 1 d . . . . .
H32 H 0.403250 0.853338 0.650177 0.022 Uiso 1 1 calc R U . . .
C33 C 0.26625(15) 0.77902(12) 0.76530(11) 0.0266(3) Uani 1 1 d . . . . .
H33A H 0.231655 0.714596 0.780764 0.040 Uiso 1 1 calc R U . . .
H33B H 0.184469 0.847837 0.755685 0.040 Uiso 1 1 calc R U . . .
H33C H 0.315632 0.770023 0.823433 0.040 Uiso 1 1 calc R U . . .
C34 C 0.29787(15) 0.80121(12) 0.57250(11) 0.0255(3) Uani 1 1 d . . . . .
H34A H 0.369380 0.797393 0.511425 0.038 Uiso 1 1 calc R U . . .
H34B H 0.223435 0.874238 0.557086 0.038 Uiso 1 1 calc R U . . .
H34C H 0.253767 0.741647 0.589435 0.038 Uiso 1 1 calc R U . . .
O1 O 0.9573(11) 0.3510(11) 0.8730(10) 0.0212(16) Uani 0.279(6) 1 d D . P A 1
C35 C 0.857(2) 0.3043(13) 0.952(2) 0.030(3) Uani 0.279(6) 1 d D . P A 1
H35A H 0.759569 0.334946 0.929021 0.036 Uiso 0.279(6) 1 calc R U P A 1
H35B H 0.852767 0.319235 1.018323 0.036 Uiso 0.279(6) 1 calc R U P A 1
C36 C 0.9186(12) 0.1821(10) 0.9627(10) 0.027(2) Uani 0.279(6) 1 d D . P A 1
H36A H 0.879496 0.160742 0.915297 0.033 Uiso 0.279(6) 1 calc R U P A 1
H36B H 0.901874 0.135897 1.035464 0.033 Uiso 0.279(6) 1 calc R U P A 1
C37 C 1.0873(8) 0.1723(6) 0.9285(6) 0.0432(18) Uani 0.279(6) 1 d D . P A 1
H37A H 1.143260 0.126208 0.988654 0.052 Uiso 0.279(6) 1 calc R U P A 1
H37B H 1.125304 0.136230 0.872006 0.052 Uiso 0.279(6) 1 calc R U P A 1
C38 C 1.0998(8) 0.2807(6) 0.8936(9) 0.0501(11) Uani 0.279(6) 1 d D U P A 1
H38A H 1.168016 0.290632 0.829480 0.060 Uiso 0.279(6) 1 calc R U P A 1
H38B H 1.132593 0.296689 0.947906 0.060 Uiso 0.279(6) 1 calc R U P A 1
O1' O 0.9310(5) 0.3570(4) 0.8573(4) 0.0233(8) Uani 0.681(7) 1 d D . P A 2
C35' C 0.8398(8) 0.3189(5) 0.9486(8) 0.0243(12) Uani 0.681(7) 1 d D . P A 2
H35C H 0.737631 0.355091 0.935317 0.029 Uiso 0.681(7) 1 calc R U P A 2
H35D H 0.854447 0.338729 1.007661 0.029 Uiso 0.681(7) 1 calc R U P A 2
C36' C 0.8772(6) 0.1927(5) 0.9750(5) 0.0443(14) Uani 0.681(7) 1 d D . P A 2
H36C H 0.803358 0.171156 0.956412 0.053 Uiso 0.681(7) 1 calc R U P A 2
H36D H 0.890347 0.154961 1.049833 0.053 Uiso 0.681(7) 1 calc R U P A 2
C37' C 1.0244(6) 0.1665(3) 0.9025(3) 0.0576(12) Uani 0.681(7) 1 d D . P A 2
H37C H 1.100132 0.106329 0.943811 0.069 Uiso 0.681(7) 1 calc R U P A 2
H37D H 1.012620 0.141521 0.845861 0.069 Uiso 0.681(7) 1 calc R U P A 2
C38' C 1.0655(3) 0.2723(2) 0.8575(3) 0.0492(9) Uani 0.681(7) 1 d D U P A 2
H38C H 1.128728 0.275963 0.901605 0.059 Uiso 0.681(7) 1 calc R U P A 2
H38D H 1.114998 0.278659 0.785862 0.059 Uiso 0.681(7) 1 calc R U P A 2
O1S O 1.1837(11) 0.2191(10) 0.8200(9) 0.056(5) Uani 0.121(4) 1 d . . P B 3
H1SA H 1.251737 0.159966 0.848018 0.084 Uiso 0.121(4) 1 d R U P B 3
H1SB H 1.138381 0.194662 0.790364 0.084 Uiso 0.121(4) 1 d R U P B 3


_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
Li1 O1' 1.960(6) . ?
Li1 O1 2.038(12) . ?
Li1 N1 2.070(2) . ?
Li1 C2 2.224(3) . ?
Li1 C1 2.226(2) . ?
Li1 C5 2.252(3) . ?
Li1 C3 2.273(3) . ?
Li1 C4 2.298(3) . ?
N1 C26 1.3400(16) . ?
N1 N2 1.3686(13) . ?
N2 C28 1.3606(15) . ?
N2 C19 1.4677(15) . ?
C1 C2 1.4153(17) . ?
C1 C5 1.4207(17) . ?
C1 C6 1.5234(16) . ?
C2 C3 1.4129(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4058(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4105(17) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C13 1.5501(16) . ?
C6 C7 1.5531(16) . ?
C6 C19 1.5892(16) . ?
C7 C8 1.3887(17) . ?
C7 C12 1.4026(16) . ?
C8 C9 1.3953(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3815(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3894(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3857(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.3868(17) . ?
C13 C14 1.4032(17) . ?
C14 C15 1.3831(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3895(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3807(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3986(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.5353(16) . ?
C19 H19 1.0000 . ?
C20 C25 1.3944(17) . ?
C20 C21 1.3956(18) . ?
C21 C22 1.3897(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3884(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.3998(17) . ?
C26 C29 1.5110(17) . ?
C27 C28 1.3796(17) . ?
C27 H27 0.9500 . ?
C28 C32 1.5025(17) . ?
C29 C30 1.5257(18) . ?
C29 C31 1.5323(19) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.5251(18) . ?
C32 C33 1.5333(18) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 C38 1.426(10) . ?
O1 C35 1.438(13) . ?
C35 C36 1.492(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.621(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.401(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O1' C38' 1.417(4) . ?
O1' C35' 1.434(6) . ?
C35' C36' 1.518(5) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.588(5) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' C38' 1.500(4) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
O1S H1SA 0.8700 . ?
O1S H1SB 0.8701 . ?

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' Li1 N1 102.56(16) . . ?
O1 Li1 N1 111.9(3) . . ?
O1' Li1 C2 143.51(19) . . ?
O1 Li1 C2 138.0(3) . . ?
N1 Li1 C2 102.74(10) . . ?
O1' Li1 C1 164.81(19) . . ?
O1 Li1 C1 155.6(3) . . ?
N1 Li1 C1 90.00(9) . . ?
C2 Li1 C1 37.09(6) . . ?
O1' Li1 C5 128.10(19) . . ?
O1 Li1 C5 119.7(4) . . ?
N1 Li1 C5 114.35(11) . . ?
C2 Li1 C5 61.18(7) . . ?
C1 Li1 C5 36.99(6) . . ?
O1' Li1 C3 111.43(16) . . ?
O1 Li1 C3 103.7(3) . . ?
N1 Li1 C3 138.67(12) . . ?
C2 Li1 C3 36.60(6) . . ?
C1 Li1 C3 61.38(7) . . ?
C5 Li1 C3 60.46(7) . . ?
O1' Li1 C4 104.93(16) . . ?
O1 Li1 C4 95.3(3) . . ?
N1 Li1 C4 149.55(12) . . ?
C2 Li1 C4 60.54(7) . . ?
C1 Li1 C4 61.05(7) . . ?
C5 Li1 C4 36.11(6) . . ?
C3 Li1 C4 35.82(6) . . ?
C26 N1 N2 104.94(10) . . ?
C26 N1 Li1 130.15(10) . . ?
N2 N1 Li1 124.51(10) . . ?
C28 N2 N1 111.83(10) . . ?
C28 N2 C19 125.61(10) . . ?
N1 N2 C19 122.56(9) . . ?
C2 C1 C5 106.87(10) . . ?
C2 C1 C6 126.60(11) . . ?
C5 C1 C6 126.46(11) . . ?
C2 C1 Li1 71.41(9) . . ?
C5 C1 Li1 72.49(9) . . ?
C6 C1 Li1 119.03(10) . . ?
C3 C2 C1 108.59(11) . . ?
C3 C2 Li1 73.57(9) . . ?
C1 C2 Li1 71.51(9) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Li1 C2 H2 120.9 . . ?
C4 C3 C2 108.00(11) . . ?
C4 C3 Li1 73.04(10) . . ?
C2 C3 Li1 69.83(9) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Li1 C3 H3 122.8 . . ?
C3 C4 C5 107.98(11) . . ?
C3 C4 Li1 71.14(10) . . ?
C5 C4 Li1 70.17(9) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Li1 C4 H4 124.3 . . ?
C4 C5 C1 108.55(11) . . ?
C4 C5 Li1 73.72(9) . . ?
C1 C5 Li1 70.52(9) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Li1 C5 H5 121.7 . . ?
C1 C6 C13 109.41(9) . . ?
C1 C6 C7 112.94(9) . . ?
C13 C6 C7 103.74(9) . . ?
C1 C6 C19 112.42(9) . . ?
C13 C6 C19 113.03(9) . . ?
C7 C6 C19 104.97(9) . . ?
C8 C7 C12 117.69(11) . . ?
C8 C7 C6 123.24(10) . . ?
C12 C7 C6 119.06(10) . . ?
C7 C8 C9 120.88(11) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.66(12) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.26(12) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 119.99(12) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.47(12) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 117.04(11) . . ?
C18 C13 C6 126.98(11) . . ?
C14 C13 C6 115.90(10) . . ?
C15 C14 C13 122.13(12) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 119.86(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.09(12) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.68(13) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 121.18(12) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
N2 C19 C20 109.91(9) . . ?
N2 C19 C6 114.31(9) . . ?
C20 C19 C6 116.17(9) . . ?
N2 C19 H19 105.1 . . ?
C20 C19 H19 105.1 . . ?
C6 C19 H19 105.1 . . ?
C25 C20 C21 117.90(11) . . ?
C25 C20 C19 121.57(11) . . ?
C21 C20 C19 120.46(11) . . ?
C22 C21 C20 120.84(13) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.30(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.51(13) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.21(13) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 121.18(12) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
N1 C26 C27 110.91(11) . . ?
N1 C26 C29 120.78(11) . . ?
C27 C26 C29 128.26(11) . . ?
C28 C27 C26 106.03(11) . . ?
C28 C27 H27 127.0 . . ?
C26 C27 H27 127.0 . . ?
N2 C28 C27 106.28(10) . . ?
N2 C28 C32 124.22(11) . . ?
C27 C28 C32 129.45(11) . . ?
C26 C29 C30 111.14(11) . . ?
C26 C29 C31 110.90(11) . . ?
C30 C29 C31 109.54(11) . . ?
C26 C29 H29 108.4 . . ?
C30 C29 H29 108.4 . . ?
C31 C29 H29 108.4 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 110.42(10) . . ?
C28 C32 C33 111.06(10) . . ?
C34 C32 C33 111.11(11) . . ?
C28 C32 H32 108.0 . . ?
C34 C32 H32 108.0 . . ?
C33 C32 H32 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 O1 C35 108.7(11) . . ?
C38 O1 Li1 122.3(8) . . ?
C35 O1 Li1 124.3(10) . . ?
O1 C35 C36 102.9(11) . . ?
O1 C35 H35A 111.2 . . ?
C36 C35 H35A 111.2 . . ?
O1 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C35 C36 C37 100.0(9) . . ?
C35 C36 H36A 111.8 . . ?
C37 C36 H36A 111.8 . . ?
C35 C36 H36B 111.8 . . ?
C37 C36 H36B 111.8 . . ?
H36A C36 H36B 109.5 . . ?
C38 C37 C36 108.2(7) . . ?
C38 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 O1 103.6(7) . . ?
C37 C38 H38A 111.0 . . ?
O1 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
O1 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C38' O1' C35' 108.7(4) . . ?
C38' O1' Li1 121.7(4) . . ?
C35' O1' Li1 123.1(4) . . ?
O1' C35' C36' 108.4(5) . . ?
O1' C35' H35C 110.0 . . ?
C36' C35' H35C 110.0 . . ?
O1' C35' H35D 110.0 . . ?
C36' C35' H35D 110.0 . . ?
H35C C35' H35D 108.4 . . ?
C35' C36' C37' 100.1(4) . . ?
C35' C36' H36C 111.7 . . ?
C37' C36' H36C 111.7 . . ?
C35' C36' H36D 111.7 . . ?
C37' C36' H36D 111.7 . . ?
H36C C36' H36D 109.5 . . ?
C38' C37' C36' 107.5(3) . . ?
C38' C37' H37C 110.2 . . ?
C36' C37' H37C 110.2 . . ?
C38' C37' H37D 110.2 . . ?
C36' C37' H37D 110.2 . . ?
H37C C37' H37D 108.5 . . ?
O1' C38' C37' 102.9(3) . . ?
O1' C38' H38C 111.2 . . ?
C37' C38' H38C 111.2 . . ?
O1' C38' H38D 111.2 . . ?
C37' C38' H38D 111.2 . . ?
H38C C38' H38D 109.1 . . ?
H1SA O1S H1SB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N1 N2 C28 1.03(13) . . . . ?
Li1 N1 N2 C28 -172.38(11) . . . . ?
C26 N1 N2 C19 -178.12(10) . . . . ?
Li1 N1 N2 C19 8.48(16) . . . . ?
C5 C1 C2 C3 -0.42(14) . . . . ?
C6 C1 C2 C3 -177.54(11) . . . . ?
Li1 C1 C2 C3 -64.71(11) . . . . ?
C5 C1 C2 Li1 64.29(10) . . . . ?
C6 C1 C2 Li1 -112.83(13) . . . . ?
C1 C2 C3 C4 -0.13(14) . . . . ?
Li1 C2 C3 C4 -63.51(11) . . . . ?
C1 C2 C3 Li1 63.38(11) . . . . ?
C2 C3 C4 C5 0.64(15) . . . . ?
Li1 C3 C4 C5 -60.81(11) . . . . ?
C2 C3 C4 Li1 61.44(11) . . . . ?
C3 C4 C5 C1 -0.90(14) . . . . ?
Li1 C4 C5 C1 -62.32(10) . . . . ?
C3 C4 C5 Li1 61.42(11) . . . . ?
C2 C1 C5 C4 0.81(14) . . . . ?
C6 C1 C5 C4 177.94(11) . . . . ?
Li1 C1 C5 C4 64.38(11) . . . . ?
C2 C1 C5 Li1 -63.57(10) . . . . ?
C6 C1 C5 Li1 113.55(13) . . . . ?
C2 C1 C6 C13 -7.49(16) . . . . ?
C5 C1 C6 C13 175.94(11) . . . . ?
Li1 C1 C6 C13 -95.08(12) . . . . ?
C2 C1 C6 C7 -122.49(12) . . . . ?
C5 C1 C6 C7 60.94(15) . . . . ?
Li1 C1 C6 C7 149.92(11) . . . . ?
C2 C1 C6 C19 118.95(12) . . . . ?
C5 C1 C6 C19 -57.62(15) . . . . ?
Li1 C1 C6 C19 31.36(14) . . . . ?
C1 C6 C7 C8 -5.18(16) . . . . ?
C13 C6 C7 C8 -123.54(12) . . . . ?
C19 C6 C7 C8 117.62(12) . . . . ?
C1 C6 C7 C12 173.51(10) . . . . ?
C13 C6 C7 C12 55.15(13) . . . . ?
C19 C6 C7 C12 -63.69(13) . . . . ?
C12 C7 C8 C9 1.86(17) . . . . ?
C6 C7 C8 C9 -179.44(11) . . . . ?
C7 C8 C9 C10 -0.19(19) . . . . ?
C8 C9 C10 C11 -0.85(19) . . . . ?
C9 C10 C11 C12 0.17(19) . . . . ?
C10 C11 C12 C7 1.58(19) . . . . ?
C8 C7 C12 C11 -2.56(18) . . . . ?
C6 C7 C12 C11 178.68(11) . . . . ?
C1 C6 C13 C18 121.06(13) . . . . ?
C7 C6 C13 C18 -118.18(13) . . . . ?
C19 C6 C13 C18 -5.04(16) . . . . ?
C1 C6 C13 C14 -62.06(13) . . . . ?
C7 C6 C13 C14 58.71(12) . . . . ?
C19 C6 C13 C14 171.85(10) . . . . ?
C18 C13 C14 C15 -1.36(18) . . . . ?
C6 C13 C14 C15 -178.57(11) . . . . ?
C13 C14 C15 C16 1.35(19) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C14 C13 C18 C17 0.39(19) . . . . ?
C6 C13 C18 C17 177.24(12) . . . . ?
C16 C17 C18 C13 0.6(2) . . . . ?
C28 N2 C19 C20 97.85(13) . . . . ?
N1 N2 C19 C20 -83.13(12) . . . . ?
C28 N2 C19 C6 -129.44(12) . . . . ?
N1 N2 C19 C6 49.59(14) . . . . ?
C1 C6 C19 N2 -69.27(12) . . . . ?
C13 C6 C19 N2 55.20(12) . . . . ?
C7 C6 C19 N2 167.58(9) . . . . ?
C1 C6 C19 C20 60.40(13) . . . . ?
C13 C6 C19 C20 -175.13(9) . . . . ?
C7 C6 C19 C20 -62.75(12) . . . . ?
N2 C19 C20 C25 21.75(15) . . . . ?
C6 C19 C20 C25 -110.00(12) . . . . ?
N2 C19 C20 C21 -155.23(11) . . . . ?
C6 C19 C20 C21 73.02(14) . . . . ?
C25 C20 C21 C22 2.72(19) . . . . ?
C19 C20 C21 C22 179.81(12) . . . . ?
C20 C21 C22 C23 -1.3(2) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C22 C23 C24 C25 1.3(2) . . . . ?
C23 C24 C25 C20 0.2(2) . . . . ?
C21 C20 C25 C24 -2.19(18) . . . . ?
C19 C20 C25 C24 -179.24(11) . . . . ?
N2 N1 C26 C27 -0.87(13) . . . . ?
Li1 N1 C26 C27 172.02(12) . . . . ?
N2 N1 C26 C29 176.80(10) . . . . ?
Li1 N1 C26 C29 -10.30(19) . . . . ?
N1 C26 C27 C28 0.42(14) . . . . ?
C29 C26 C27 C28 -177.04(12) . . . . ?
N1 N2 C28 C27 -0.79(13) . . . . ?
C19 N2 C28 C27 178.33(10) . . . . ?
N1 N2 C28 C32 -178.44(10) . . . . ?
C19 N2 C28 C32 0.67(18) . . . . ?
C26 C27 C28 N2 0.22(13) . . . . ?
C26 C27 C28 C32 177.71(12) . . . . ?
N1 C26 C29 C30 -174.00(11) . . . . ?
C27 C26 C29 C30 3.24(18) . . . . ?
N1 C26 C29 C31 -51.88(16) . . . . ?
C27 C26 C29 C31 125.35(14) . . . . ?
N2 C28 C32 C34 149.33(12) . . . . ?
C27 C28 C32 C34 -27.76(18) . . . . ?
N2 C28 C32 C33 -86.96(14) . . . . ?
C27 C28 C32 C33 95.96(15) . . . . ?
C38 O1 C35 C36 -43(2) . . . . ?
Li1 O1 C35 C36 161.4(12) . . . . ?
O1 C35 C36 C37 28(2) . . . . ?
C35 C36 C37 C38 -6.3(16) . . . . ?
C36 C37 C38 O1 -17.8(11) . . . . ?
C35 O1 C38 C37 38.1(16) . . . . ?
Li1 O1 C38 C37 -165.3(8) . . . . ?
C38' O1' C35' C36' -32.2(9) . . . . ?
Li1 O1' C35' C36' 175.9(5) . . . . ?
O1' C35' C36' C37' 13.1(9) . . . . ?
C35' C36' C37' C38' 8.5(7) . . . . ?
C35' O1' C38' C37' 36.3(6) . . . . ?
Li1 O1' C38' C37' -171.3(3) . . . . ?
C36' C37' C38' O1' -26.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C29 H29 O1'^b 1.00 2.62 3.272(5) 122.5 . yes

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_j15019
_database_code_depnum_ccdc_archive 'CCDC 2132878'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri, Saint Louis
United States of America
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-22 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         'C29 H29 Cl Fe N4, C4 H8 O'
_chemical_formula_sum            'C33 H37 Cl Fe N4 O'
_chemical_formula_weight         596.96

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3605(6)
_cell_length_b                   19.0634(12)
_cell_length_c                   16.6011(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.055(3)
_cell_angle_gamma                90
_cell_volume                     2916.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9711
_cell_measurement_theta_min      4.64
_cell_measurement_theta_max      74.52

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    5.242
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7440
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            55335
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.639
_diffrn_reflns_theta_max         74.606
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5934
_reflns_number_gt                5577
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+3.3554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5934
_refine_ls_number_parameters     398
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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 0.41222(4) 0.35732(2) 0.65885(2) 0.02624(14) Uani 1 1 d . . . . .
Cl1 Cl 0.18155(6) 0.38125(4) 0.59515(4) 0.04052(19) Uani 1 1 d . . . . .
N1 N 0.5414(2) 0.44630(11) 0.63964(13) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.6834(2) 0.43658(10) 0.63246(12) 0.0227(4) Uani 1 1 d . . . . .
N3 N 0.5176(2) 0.31132(11) 0.56791(12) 0.0252(4) Uani 1 1 d . . . . .
N4 N 0.6620(2) 0.32424(10) 0.57040(12) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.6148(3) 0.31899(14) 0.75180(14) 0.0267(5) Uani 1 1 d D . . . .
C2 C 0.5413(3) 0.37004(16) 0.79194(16) 0.0343(6) Uani 1 1 d . . . . .
H2 H 0.578612 0.414569 0.810808 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4033(3) 0.3432(2) 0.79894(19) 0.0454(8) Uani 1 1 d . . . . .
H3 H 0.331593 0.366776 0.822838 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3903(3) 0.2760(2) 0.76466(18) 0.0441(8) Uani 1 1 d . . . . .
H4 H 0.308163 0.246210 0.761075 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5197(3) 0.26014(16) 0.73638(16) 0.0343(6) Uani 1 1 d . . . . .
H5 H 0.540373 0.217432 0.711250 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7620(2) 0.32910(11) 0.72456(13) 0.0218(4) Uani 1 1 d D U . . .
C7 C 0.8638(3) 0.37496(12) 0.78734(14) 0.0248(5) Uani 1 1 d D . . . .
C8 C 0.9798(3) 0.41182(13) 0.76545(17) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.992210 0.412198 0.709869 0.038 Uiso 1 1 calc R U . . .
C9 C 1.0780(3) 0.44822(15) 0.8236(2) 0.0399(7) Uani 1 1 d . . . . .
H9 H 1.154376 0.474175 0.806892 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0655(4) 0.44690(18) 0.9044(2) 0.0514(8) Uani 1 1 d . . . . .
H10 H 1.132741 0.471552 0.943843 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9536(5) 0.4092(2) 0.9278(2) 0.0587(10) Uani 1 1 d . . . . .
H11 H 0.944321 0.407785 0.983857 0.070 Uiso 1 1 calc R U . . .
C12 C 0.8536(4) 0.37312(18) 0.86979(18) 0.0419(7) Uani 1 1 d . . . . .
H12 H 0.777808 0.347056 0.887042 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8408(3) 0.25417(14) 0.7217(2) 0.0223(5) Uani 0.516(4) 1 d DG U P A 1
C14 C 0.9688(3) 0.24124(16) 0.77600(19) 0.0269(11) Uani 0.516(4) 1 d G . P A 1
H14 H 1.007438 0.275922 0.814868 0.032 Uiso 0.516(4) 1 calc R U P A 1
C15 C 1.0403(3) 0.17758(19) 0.7735(2) 0.0319(12) Uani 0.516(4) 1 d G . P A 1
H15 H 1.127768 0.168750 0.810613 0.038 Uiso 0.516(4) 1 calc R U P A 1
C16 C 0.9838(4) 0.12684(15) 0.7166(3) 0.035(2) Uani 0.516(4) 1 d G . P A 1
H16 H 1.032657 0.083333 0.714885 0.042 Uiso 0.516(4) 1 calc R U P A 1
C17 C 0.8558(4) 0.13977(15) 0.6623(2) 0.0378(14) Uani 0.516(4) 1 d G . P A 1
H17 H 0.817216 0.105088 0.623412 0.045 Uiso 0.516(4) 1 calc R U P A 1
C18 C 0.7843(3) 0.20343(17) 0.6648(2) 0.0318(12) Uani 0.516(4) 1 d G . P A 1
H18 H 0.696883 0.212260 0.627665 0.038 Uiso 0.516(4) 1 calc R U P A 1
C13' C 0.8463(4) 0.26019(15) 0.7203(2) 0.0220(5) Uani 0.484(4) 1 d DG U P A 2
C14' C 0.9558(4) 0.25464(16) 0.6739(2) 0.0305(12) Uani 0.484(4) 1 d G . P A 2
H14' H 0.974932 0.292654 0.640320 0.037 Uiso 0.484(4) 1 calc R U P A 2
C15' C 1.0373(4) 0.1935(2) 0.6765(3) 0.0355(13) Uani 0.484(4) 1 d G . P A 2
H15' H 1.112094 0.189664 0.644751 0.043 Uiso 0.484(4) 1 calc R U P A 2
C16' C 1.0093(5) 0.13783(18) 0.7256(4) 0.046(3) Uani 0.484(4) 1 d G . P A 2
H16' H 1.064981 0.096019 0.727406 0.055 Uiso 0.484(4) 1 calc R U P A 2
C17' C 0.8998(5) 0.14338(19) 0.7721(3) 0.055(2) Uani 0.484(4) 1 d G . P A 2
H17' H 0.880705 0.105362 0.805630 0.066 Uiso 0.484(4) 1 calc R U P A 2
C18' C 0.8184(4) 0.2046(2) 0.7694(3) 0.0429(16) Uani 0.484(4) 1 d G . P A 2
H18' H 0.743541 0.208352 0.801199 0.051 Uiso 0.484(4) 1 calc R U P A 2
C19 C 0.7441(2) 0.36550(11) 0.63681(14) 0.0208(4) Uani 1 1 d D . . . .
H19 H 0.840204 0.369938 0.624626 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7412(3) 0.49647(13) 0.60599(15) 0.0283(5) Uani 1 1 d . . . . .
C21 C 0.6335(3) 0.54619(15) 0.59908(19) 0.0369(6) Uani 1 1 d . . . . .
H21 H 0.640097 0.593690 0.582830 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5123(3) 0.51321(15) 0.62061(18) 0.0357(6) Uani 1 1 d . . . . .
C23 C 0.8904(3) 0.50438(15) 0.58844(19) 0.0364(6) Uani 1 1 d . . . . .
H23A H 0.958408 0.511156 0.639839 0.055 Uiso 1 1 calc R U . . .
H23B H 0.894180 0.545140 0.552904 0.055 Uiso 1 1 calc R U . . .
H23C H 0.917129 0.462084 0.560994 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3661(4) 0.54420(18) 0.6230(3) 0.0522(8) Uani 1 1 d . . . . .
H24A H 0.308507 0.544473 0.567716 0.078 Uiso 1 1 calc R U . . .
H24B H 0.377730 0.592368 0.643747 0.078 Uiso 1 1 calc R U . . .
H24C H 0.316464 0.516059 0.659101 0.078 Uiso 1 1 calc R U . . .
C25 C 0.7078(3) 0.29679(14) 0.50333(16) 0.0309(5) Uani 1 1 d . . . . .
C26 C 0.5894(3) 0.26463(16) 0.45796(17) 0.0384(6) Uani 1 1 d . . . . .
H26 H 0.586437 0.240428 0.407671 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4740(3) 0.27435(15) 0.49996(16) 0.0327(6) Uani 1 1 d . . . . .
C28 C 0.8588(4) 0.30285(19) 0.4873(2) 0.0489(8) Uani 1 1 d . . . . .
H28A H 0.890987 0.351717 0.494562 0.073 Uiso 1 1 calc R U . . .
H28B H 0.861747 0.287957 0.431115 0.073 Uiso 1 1 calc R U . . .
H28C H 0.923086 0.272886 0.525661 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3199(3) 0.2499(2) 0.4772(2) 0.0492(8) Uani 1 1 d . . . . .
H29A H 0.268569 0.258369 0.522930 0.074 Uiso 1 1 calc R U . . .
H29B H 0.318502 0.199634 0.464796 0.074 Uiso 1 1 calc R U . . .
H29C H 0.271850 0.275783 0.428968 0.074 Uiso 1 1 calc R U . . .
O1S O 0.6236(9) 0.5718(4) 0.8168(4) 0.1604(19) Uani 0.75 1 d G U P B 1
C1S C 0.4754(8) 0.5615(5) 0.8224(5) 0.1601(19) Uani 0.75 1 d G U P B 1
H1S1 H 0.440818 0.516204 0.797147 0.192 Uiso 0.75 1 calc R U P B 1
H1S2 H 0.415474 0.599556 0.793291 0.192 Uiso 0.75 1 calc R U P B 1
C2S C 0.4636(9) 0.5617(5) 0.9066(6) 0.1601(19) Uani 0.75 1 d G U P B 1
H2S1 H 0.397992 0.599876 0.917726 0.192 Uiso 0.75 1 calc R U P B 1
H2S2 H 0.423335 0.516524 0.921582 0.192 Uiso 0.75 1 calc R U P B 1
C3S C 0.6045(11) 0.5722(6) 0.9529(4) 0.1598(19) Uani 0.75 1 d G U P B 1
H3S1 H 0.631733 0.531931 0.990163 0.192 Uiso 0.75 1 calc R U P B 1
H3S2 H 0.606390 0.615283 0.986307 0.192 Uiso 0.75 1 calc R U P B 1
C4S C 0.7034(7) 0.5784(6) 0.8975(5) 0.1600(19) Uani 0.75 1 d G U P B 1
H4S1 H 0.778013 0.541133 0.908112 0.192 Uiso 0.75 1 calc R U P B 1
H4S2 H 0.752669 0.624485 0.904256 0.192 Uiso 0.75 1 calc R U P B 1
O2S O 0.562(3) 0.5078(12) 0.9864(15) 0.168(6) Uiso 0.25 1 d G U P C -2
C5S C 0.665(3) 0.5111(15) 0.9330(18) 0.168(6) Uiso 0.25 1 d G U P C -2
H5S1 H 0.764589 0.508536 0.964909 0.201 Uiso 0.25 1 calc R U P C -2
H5S2 H 0.650820 0.471158 0.894302 0.201 Uiso 0.25 1 calc R U P C -2
C6S C 0.645(4) 0.5755(18) 0.8896(18) 0.168(6) Uiso 0.25 1 d G U P C -2
H6S1 H 0.620702 0.566453 0.830054 0.201 Uiso 0.25 1 calc R U P C -2
H6S2 H 0.734471 0.603831 0.900662 0.201 Uiso 0.25 1 calc R U P C -2
C7S C 0.529(4) 0.6120(13) 0.916(2) 0.168(6) Uiso 0.25 1 d G U P C -2
H7S1 H 0.449723 0.620531 0.869282 0.201 Uiso 0.25 1 calc R U P C -2
H7S2 H 0.563492 0.657909 0.939890 0.201 Uiso 0.25 1 calc R U P C -2
C8S C 0.478(3) 0.5702(15) 0.9760(19) 0.168(6) Uiso 0.25 1 d G U P C -2
H8S1 H 0.487940 0.596037 1.028382 0.201 Uiso 0.25 1 calc R U P C -2
H8S2 H 0.374171 0.558659 0.957774 0.201 Uiso 0.25 1 calc R U P C -2


_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 N3 2.131(2) . ?
Fe1 N1 2.139(2) . ?
Fe1 Cl1 2.2783(7) . ?
Fe1 C2 2.338(3) . ?
Fe1 C1 2.343(2) . ?
Fe1 C3 2.357(3) . ?
Fe1 C5 2.377(3) . ?
Fe1 C4 2.378(3) . ?
N1 C22 1.331(3) . ?
N1 N2 1.368(3) . ?
N2 C20 1.368(3) . ?
N2 C19 1.466(3) . ?
N3 C27 1.332(3) . ?
N3 N4 1.368(3) . ?
N4 C25 1.365(3) . ?
N4 C19 1.459(3) . ?
C1 C2 1.423(4) . ?
C1 C5 1.427(4) . ?
C1 C6 1.535(3) . ?
C2 C3 1.413(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C13' 1.540(3) . ?
C6 C7 1.553(3) . ?
C6 C19 1.596(3) . ?
C6 C13 1.612(3) . ?
C7 C12 1.389(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C13' C14' 1.3900 . ?
C13' C18' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9500 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9500 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' C18' 1.3900 . ?
C17' H17' 0.9500 . ?
C18' H18' 0.9500 . ?
C19 H19 0.9600 . ?
C20 C21 1.374(4) . ?
C20 C23 1.483(4) . ?
C21 C22 1.397(4) . ?
C21 H21 0.9500 . ?
C22 C24 1.497(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.371(4) . ?
C25 C28 1.488(4) . ?
C26 C27 1.397(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.500(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1S C1S 1.4200 . ?
O1S C4S 1.4200 . ?
C1S C2S 1.4200 . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.4200 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.4200 . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O2S C8S 1.4200 . ?
O2S C5S 1.4200 . ?
C5S C6S 1.4200 . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S C7S 1.4200 . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S C8S 1.4200 . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?

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
N3 Fe1 N1 82.94(8) . . ?
N3 Fe1 Cl1 105.77(6) . . ?
N1 Fe1 Cl1 106.66(6) . . ?
N3 Fe1 C2 119.05(9) . . ?
N1 Fe1 C2 81.16(9) . . ?
Cl1 Fe1 C2 135.17(7) . . ?
N3 Fe1 C1 85.23(8) . . ?
N1 Fe1 C1 86.09(8) . . ?
Cl1 Fe1 C1 163.86(7) . . ?
C2 Fe1 C1 35.39(9) . . ?
N3 Fe1 C3 138.82(10) . . ?
N1 Fe1 C3 110.85(11) . . ?
Cl1 Fe1 C3 106.66(8) . . ?
C2 Fe1 C3 35.02(11) . . ?
C1 Fe1 C3 58.58(9) . . ?
N3 Fe1 C5 81.86(9) . . ?
N1 Fe1 C5 120.12(9) . . ?
Cl1 Fe1 C5 133.21(7) . . ?
C2 Fe1 C5 57.93(10) . . ?
C1 Fe1 C5 35.19(9) . . ?
C3 Fe1 C5 57.41(11) . . ?
N3 Fe1 C4 111.43(11) . . ?
N1 Fe1 C4 138.65(10) . . ?
Cl1 Fe1 C4 106.05(7) . . ?
C2 Fe1 C4 57.76(11) . . ?
C1 Fe1 C4 58.30(9) . . ?
C3 Fe1 C4 34.34(13) . . ?
C5 Fe1 C4 34.41(10) . . ?
C22 N1 N2 105.7(2) . . ?
C22 N1 Fe1 134.23(18) . . ?
N2 N1 Fe1 119.27(15) . . ?
N1 N2 C20 111.09(19) . . ?
N1 N2 C19 119.65(19) . . ?
C20 N2 C19 128.0(2) . . ?
C27 N3 N4 106.0(2) . . ?
C27 N3 Fe1 134.95(18) . . ?
N4 N3 Fe1 118.80(15) . . ?
C25 N4 N3 110.83(19) . . ?
C25 N4 C19 128.6(2) . . ?
N3 N4 C19 120.46(18) . . ?
C2 C1 C5 106.5(2) . . ?
C2 C1 C6 125.8(2) . . ?
C5 C1 C6 127.5(2) . . ?
C2 C1 Fe1 72.12(15) . . ?
C5 C1 Fe1 73.69(15) . . ?
C6 C1 Fe1 115.57(15) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 Fe1 73.22(17) . . ?
C1 C2 Fe1 72.49(15) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 120.3 . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 Fe1 73.64(18) . . ?
C2 C3 Fe1 71.77(16) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 120.5 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 Fe1 72.01(17) . . ?
C5 C4 Fe1 72.75(16) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 121.1 . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 Fe1 72.84(17) . . ?
C1 C5 Fe1 71.12(15) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 122.0 . . ?
C1 C6 C13' 113.5(2) . . ?
C1 C6 C7 110.49(19) . . ?
C13' C6 C7 104.6(2) . . ?
C1 C6 C19 111.50(17) . . ?
C13' C6 C19 107.6(2) . . ?
C7 C6 C19 108.80(18) . . ?
C1 C6 C13 109.7(2) . . ?
C7 C6 C13 106.76(18) . . ?
C19 C6 C13 109.5(2) . . ?
C12 C7 C8 117.4(2) . . ?
C12 C7 C6 120.5(2) . . ?
C8 C7 C6 121.6(2) . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.8(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C6 119.0(2) . . ?
C18 C13 C6 121.0(2) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C14' C13' C18' 120.0 . . ?
C14' C13' C6 121.6(2) . . ?
C18' C13' C6 118.3(2) . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C17' C18' C13' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C13' C18' H18' 120.0 . . ?
N4 C19 N2 108.25(18) . . ?
N4 C19 C6 114.40(18) . . ?
N2 C19 C6 115.16(18) . . ?
N4 C19 H19 106.1 . . ?
N2 C19 H19 106.1 . . ?
C6 C19 H19 106.1 . . ?
N2 C20 C21 106.1(2) . . ?
N2 C20 C23 125.9(2) . . ?
C21 C20 C23 128.0(2) . . ?
C20 C21 C22 106.6(2) . . ?
C20 C21 H21 126.7 . . ?
C22 C21 H21 126.7 . . ?
N1 C22 C21 110.5(2) . . ?
N1 C22 C24 121.5(3) . . ?
C21 C22 C24 128.0(3) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 106.3(2) . . ?
N4 C25 C28 124.0(2) . . ?
C26 C25 C28 129.7(2) . . ?
C25 C26 C27 106.7(2) . . ?
C25 C26 H26 126.6 . . ?
C27 C26 H26 126.6 . . ?
N3 C27 C26 110.1(2) . . ?
N3 C27 C29 121.1(3) . . ?
C26 C27 C29 128.8(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1S O1S C4S 108.0 . . ?
O1S C1S C2S 108.0 . . ?
O1S C1S H1S1 110.1 . . ?
C2S C1S H1S1 110.1 . . ?
O1S C1S H1S2 110.1 . . ?
C2S C1S H1S2 110.1 . . ?
H1S1 C1S H1S2 108.4 . . ?
C3S C2S C1S 108.0 . . ?
C3S C2S H2S1 110.1 . . ?
C1S C2S H2S1 110.1 . . ?
C3S C2S H2S2 110.1 . . ?
C1S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.4 . . ?
C2S C3S C4S 108.0 . . ?
C2S C3S H3S1 110.1 . . ?
C4S C3S H3S1 110.1 . . ?
C2S C3S H3S2 110.1 . . ?
C4S C3S H3S2 110.1 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S O1S 108.0 . . ?
C3S C4S H4S1 110.1 . . ?
O1S C4S H4S1 110.1 . . ?
C3S C4S H4S2 110.1 . . ?
O1S C4S H4S2 110.1 . . ?
H4S1 C4S H4S2 108.4 . . ?
C8S O2S C5S 108.0 . . ?
C6S C5S O2S 108.0 . . ?
C6S C5S H5S1 110.1 . . ?
O2S C5S H5S1 110.1 . . ?
C6S C5S H5S2 110.1 . . ?
O2S C5S H5S2 110.1 . . ?
H5S1 C5S H5S2 108.4 . . ?
C5S C6S C7S 108.0 . . ?
C5S C6S H6S1 110.1 . . ?
C7S C6S H6S1 110.1 . . ?
C5S C6S H6S2 110.1 . . ?
C7S C6S H6S2 110.1 . . ?
H6S1 C6S H6S2 108.4 . . ?
C6S C7S C8S 108.0 . . ?
C6S C7S H7S1 110.1 . . ?
C8S C7S H7S1 110.1 . . ?
C6S C7S H7S2 110.1 . . ?
C8S C7S H7S2 110.1 . . ?
H7S1 C7S H7S2 108.4 . . ?
O2S C8S C7S 108.0 . . ?
O2S C8S H8S1 110.1 . . ?
C7S C8S H8S1 110.1 . . ?
O2S C8S H8S2 110.1 . . ?
C7S C8S H8S2 110.1 . . ?
H8S1 C8S H8S2 108.4 . . ?

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
C22 N1 N2 C20 -2.3(3) . . . . ?
Fe1 N1 N2 C20 169.05(16) . . . . ?
C22 N1 N2 C19 -170.5(2) . . . . ?
Fe1 N1 N2 C19 0.9(3) . . . . ?
C27 N3 N4 C25 1.4(3) . . . . ?
Fe1 N3 N4 C25 -173.80(17) . . . . ?
C27 N3 N4 C19 178.6(2) . . . . ?
Fe1 N3 N4 C19 3.4(3) . . . . ?
C5 C1 C2 C3 -1.3(3) . . . . ?
C6 C1 C2 C3 174.0(2) . . . . ?
Fe1 C1 C2 C3 64.93(19) . . . . ?
C5 C1 C2 Fe1 -66.22(17) . . . . ?
C6 C1 C2 Fe1 109.1(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
Fe1 C2 C3 C4 65.1(2) . . . . ?
C1 C2 C3 Fe1 -64.45(18) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
Fe1 C3 C4 C5 64.15(19) . . . . ?
C2 C3 C4 Fe1 -63.87(19) . . . . ?
C3 C4 C5 C1 -1.1(3) . . . . ?
Fe1 C4 C5 C1 62.58(18) . . . . ?
C3 C4 C5 Fe1 -63.7(2) . . . . ?
C2 C1 C5 C4 1.5(3) . . . . ?
C6 C1 C5 C4 -173.7(2) . . . . ?
Fe1 C1 C5 C4 -63.68(19) . . . . ?
C2 C1 C5 Fe1 65.15(17) . . . . ?
C6 C1 C5 Fe1 -110.0(2) . . . . ?
C2 C1 C6 C13' 153.3(3) . . . . ?
C5 C1 C6 C13' -32.4(4) . . . . ?
Fe1 C1 C6 C13' -121.0(2) . . . . ?
C2 C1 C6 C7 36.2(3) . . . . ?
C5 C1 C6 C7 -149.5(2) . . . . ?
Fe1 C1 C6 C7 121.91(17) . . . . ?
C2 C1 C6 C19 -84.9(3) . . . . ?
C5 C1 C6 C19 89.4(3) . . . . ?
Fe1 C1 C6 C19 0.8(2) . . . . ?
C2 C1 C6 C13 153.6(2) . . . . ?
C5 C1 C6 C13 -32.1(3) . . . . ?
Fe1 C1 C6 C13 -120.68(19) . . . . ?
C1 C6 C7 C12 31.2(3) . . . . ?
C13' C6 C7 C12 -91.4(3) . . . . ?
C19 C6 C7 C12 153.9(2) . . . . ?
C13 C6 C7 C12 -88.0(3) . . . . ?
C1 C6 C7 C8 -157.4(2) . . . . ?
C13' C6 C7 C8 80.1(3) . . . . ?
C19 C6 C7 C8 -34.7(3) . . . . ?
C13 C6 C7 C8 83.4(3) . . . . ?
C12 C7 C8 C9 -2.9(4) . . . . ?
C6 C7 C8 C9 -174.6(2) . . . . ?
C7 C8 C9 C10 2.0(4) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C8 C7 C12 C11 2.2(4) . . . . ?
C6 C7 C12 C11 174.0(3) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C1 C6 C13 C14 -114.3(2) . . . . ?
C7 C6 C13 C14 5.4(3) . . . . ?
C19 C6 C13 C14 123.0(2) . . . . ?
C1 C6 C13 C18 67.0(3) . . . . ?
C7 C6 C13 C18 -173.3(2) . . . . ?
C19 C6 C13 C18 -55.6(3) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C6 C13 C14 C15 -178.6(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C6 C13 C18 C17 178.6(3) . . . . ?
C1 C6 C13' C14' 159.4(2) . . . . ?
C7 C6 C13' C14' -80.1(3) . . . . ?
C19 C6 C13' C14' 35.5(3) . . . . ?
C1 C6 C13' C18' -25.6(4) . . . . ?
C7 C6 C13' C18' 94.9(3) . . . . ?
C19 C6 C13' C18' -149.5(3) . . . . ?
C18' C13' C14' C15' 0.0 . . . . ?
C6 C13' C14' C15' 175.0(4) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C16' C17' C18' C13' 0.0 . . . . ?
C14' C13' C18' C17' 0.0 . . . . ?
C6 C13' C18' C17' -175.1(4) . . . . ?
C25 N4 C19 N2 113.2(3) . . . . ?
N3 N4 C19 N2 -63.4(3) . . . . ?
C25 N4 C19 C6 -116.9(3) . . . . ?
N3 N4 C19 C6 66.4(3) . . . . ?
N1 N2 C19 N4 60.4(3) . . . . ?
C20 N2 C19 N4 -105.5(3) . . . . ?
N1 N2 C19 C6 -69.0(3) . . . . ?
C20 N2 C19 C6 125.1(2) . . . . ?
C1 C6 C19 N4 -63.6(2) . . . . ?
C13' C6 C19 N4 61.6(3) . . . . ?
C7 C6 C19 N4 174.34(18) . . . . ?
C13 C6 C19 N4 58.0(3) . . . . ?
C1 C6 C19 N2 62.8(2) . . . . ?
C13' C6 C19 N2 -172.0(2) . . . . ?
C7 C6 C19 N2 -59.3(2) . . . . ?
C13 C6 C19 N2 -175.6(2) . . . . ?
N1 N2 C20 C21 2.1(3) . . . . ?
C19 N2 C20 C21 169.1(2) . . . . ?
N1 N2 C20 C23 -177.6(2) . . . . ?
C19 N2 C20 C23 -10.7(4) . . . . ?
N2 C20 C21 C22 -1.1(3) . . . . ?
C23 C20 C21 C22 178.7(3) . . . . ?
N2 N1 C22 C21 1.6(3) . . . . ?
Fe1 N1 C22 C21 -167.9(2) . . . . ?
N2 N1 C22 C24 -178.9(3) . . . . ?
Fe1 N1 C22 C24 11.6(4) . . . . ?
C20 C21 C22 N1 -0.3(3) . . . . ?
C20 C21 C22 C24 -179.8(3) . . . . ?
N3 N4 C25 C26 -1.0(3) . . . . ?
C19 N4 C25 C26 -177.9(2) . . . . ?
N3 N4 C25 C28 179.1(3) . . . . ?
C19 N4 C25 C28 2.1(4) . . . . ?
N4 C25 C26 C27 0.3(3) . . . . ?
C28 C25 C26 C27 -179.8(3) . . . . ?
N4 N3 C27 C26 -1.1(3) . . . . ?
Fe1 N3 C27 C26 172.8(2) . . . . ?
N4 N3 C27 C29 179.5(3) . . . . ?
Fe1 N3 C27 C29 -6.6(4) . . . . ?
C25 C26 C27 N3 0.5(4) . . . . ?
C25 C26 C27 C29 179.9(3) . . . . ?
C4S O1S C1S C2S 0.0 . . . . ?
O1S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S O1S 0.0 . . . . ?
C1S O1S C4S C3S 0.0 . . . . ?
C8S O2S C5S C6S 0.0 . . . . ?
O2S C5S C6S C7S 0.0 . . . . ?
C5S C6S C7S C8S 0.0 . . . . ?
C5S O2S C8S C7S 0.0 . . . . ?
C6S C7S C8S O2S 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C23 H23B Cl1 0.98 2.81 3.712(3) 153.1 3_666 yes
C23 H23C Cl1 0.98 2.89 3.584(3) 128.9 1_655 yes
C24 H24C Cl1 0.98 2.98 3.545(4) 118.1 . yes
C28 H28A Cl1 0.98 2.99 3.561(3) 118.6 1_655 yes
C29 H29A Cl1 0.98 2.82 3.559(4) 133.2 . yes

_refine_diff_density_max         0.778
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_j13119
_database_code_depnum_ccdc_archive 'CCDC 2132885'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri, Saint Louis
United States of America
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-22 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         'C38 H45 F3 Fe N4 O3 S'
_chemical_formula_sum            'C38 H45 F3 Fe N4 O3 S'
_chemical_formula_weight         750.69

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   19.996(2)
_cell_length_b                   15.5867(17)
_cell_length_c                   24.582(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.866(5)
_cell_angle_gamma                90
_cell_volume                     7369.5(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9243
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      80.17

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    4.289
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            92997
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         80.942
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15975
_reflns_number_gt                13332
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+22.7612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15975
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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 0.75930(2) 0.90565(3) 0.37792(2) 0.01872(11) Uani 1 1 d . . . . .
S1 S 0.61283(4) 0.93986(6) 0.40404(4) 0.02915(18) Uani 1 1 d . . . . .
F1 F 0.5865(2) 1.0082(4) 0.3030(2) 0.0509(8) Uani 0.652(9) 1 d D U P A 1
F2 F 0.5163(2) 0.9084(3) 0.3140(2) 0.0499(9) Uani 0.652(9) 1 d D U P A 1
F1' F 0.5913(4) 1.0402(6) 0.3186(4) 0.0499(10) Uani 0.348(9) 1 d D U P A 2
F2' F 0.5277(5) 0.9266(6) 0.2966(4) 0.0513(9) Uani 0.348(9) 1 d D U P A 2
F3 F 0.50793(12) 1.03259(18) 0.34894(11) 0.0525(6) Uani 1 1 d D U . . .
O1 O 0.66039(12) 0.88522(16) 0.38264(11) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.56933(17) 0.8913(2) 0.42972(15) 0.0552(9) Uani 1 1 d . . . . .
O3 O 0.64500(14) 1.01542(19) 0.43287(12) 0.0432(7) Uani 1 1 d . . . . .
N1 N 0.81763(12) 0.81493(16) 0.43937(10) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.88240(12) 0.79567(16) 0.43324(10) 0.0177(5) Uani 1 1 d . . . . .
N3 N 0.76768(13) 0.80594(17) 0.31902(11) 0.0199(5) Uani 1 1 d . . . . .
N4 N 0.82500(12) 0.75569(16) 0.33948(10) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.86358(15) 0.95332(19) 0.36544(12) 0.0189(6) Uani 1 1 d . . . . .
C2 C 0.86438(16) 0.9848(2) 0.41957(13) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.897695 0.970032 0.453930 0.027 Uiso 1 1 calc R U . . .
C3 C 0.80836(18) 1.0413(2) 0.41471(15) 0.0273(7) Uani 1 1 d . . . . .
H3 H 0.796788 1.070040 0.444989 0.033 Uiso 1 1 calc R U . . .
C4 C 0.77225(18) 1.0478(2) 0.35680(15) 0.0283(7) Uani 1 1 d . . . . .
H4 H 0.732116 1.081791 0.341266 0.034 Uiso 1 1 calc R U . . .
C5 C 0.80646(16) 0.9947(2) 0.32591(14) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.793746 0.987777 0.285999 0.028 Uiso 1 1 calc R U . . .
C6 C 0.90940(15) 0.88199(19) 0.35272(12) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.90553(15) 0.8791(2) 0.28943(12) 0.0205(6) Uani 1 1 d . . . . .
C8 C 0.91215(17) 0.9568(2) 0.26227(13) 0.0258(7) Uani 1 1 d . . . . .
H8 H 0.916015 1.009015 0.282858 0.031 Uiso 1 1 calc R U . . .
C9 C 0.91316(18) 0.9589(2) 0.20638(14) 0.0309(7) Uani 1 1 d . . . . .
H9 H 0.917497 1.012257 0.188948 0.037 Uiso 1 1 calc R U . . .
C10 C 0.90787(19) 0.8835(3) 0.17555(14) 0.0319(8) Uani 1 1 d . . . . .
H10 H 0.907185 0.885085 0.136768 0.038 Uiso 1 1 calc R U . . .
C11 C 0.90360(18) 0.8058(2) 0.20181(14) 0.0305(7) Uani 1 1 d . . . . .
H11 H 0.901130 0.753885 0.181147 0.037 Uiso 1 1 calc R U . . .
C12 C 0.90292(16) 0.8034(2) 0.25814(13) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.900644 0.749642 0.275729 0.029 Uiso 1 1 calc R U . . .
C13 C 0.98807(15) 0.8980(2) 0.38175(12) 0.0199(6) Uani 1 1 d . . . . .
C14 C 1.01270(16) 0.9769(2) 0.40663(13) 0.0224(6) Uani 1 1 d . . . . .
H14 H 0.980856 1.020720 0.409492 0.027 Uiso 1 1 calc R U . . .
C15 C 1.08432(17) 0.9909(2) 0.42725(13) 0.0260(7) Uani 1 1 d . . . . .
H15 H 1.100771 1.044762 0.443576 0.031 Uiso 1 1 calc R U . . .
C16 C 1.13125(17) 0.9277(2) 0.42421(14) 0.0281(7) Uani 1 1 d . . . . .
H16 H 1.179698 0.937481 0.439271 0.034 Uiso 1 1 calc R U . . .
C17 C 1.10740(16) 0.8496(2) 0.39897(14) 0.0267(7) Uani 1 1 d . . . . .
H17 H 1.139499 0.805782 0.396574 0.032 Uiso 1 1 calc R U . . .
C18 C 1.03643(16) 0.8359(2) 0.37728(13) 0.0234(6) Uani 1 1 d . . . . .
H18 H 1.020529 0.783102 0.359007 0.028 Uiso 1 1 calc R U . . .
C19 C 0.88929(15) 0.79284(19) 0.37502(12) 0.0178(6) Uani 1 1 d . . . . .
H19 H 0.927648 0.751687 0.374988 0.021 Uiso 1 1 calc R U . . .
C20 C 0.81926(16) 0.79221(19) 0.49157(13) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.88500(16) 0.7586(2) 0.51971(13) 0.0238(6) Uani 1 1 d . . . . .
H21 H 0.899491 0.738211 0.557549 0.029 Uiso 1 1 calc R U . . .
C22 C 0.92392(16) 0.7610(2) 0.48165(12) 0.0200(6) Uani 1 1 d . . . . .
C23 C 0.75582(16) 0.8008(2) 0.51264(13) 0.0216(6) Uani 1 1 d . . . . .
H23 H 0.714254 0.799806 0.478970 0.026 Uiso 1 1 calc R U . . .
C24 C 0.75423(18) 0.8850(2) 0.54382(15) 0.0297(7) Uani 1 1 d . . . . .
H24A H 0.793345 0.886655 0.578042 0.045 Uiso 1 1 calc R U . . .
H24B H 0.710445 0.889220 0.554294 0.045 Uiso 1 1 calc R U . . .
H24C H 0.757872 0.933133 0.519169 0.045 Uiso 1 1 calc R U . . .
C25 C 0.74986(19) 0.7246(2) 0.55002(15) 0.0326(8) Uani 1 1 d . . . . .
H25A H 0.752375 0.671057 0.529754 0.049 Uiso 1 1 calc R U . . .
H25B H 0.705331 0.727340 0.559414 0.049 Uiso 1 1 calc R U . . .
H25C H 0.788039 0.726421 0.584878 0.049 Uiso 1 1 calc R U . . .
C26 C 0.99850(16) 0.7353(2) 0.49007(13) 0.0235(6) Uani 1 1 d . . . . .
H26 H 1.006998 0.727516 0.452133 0.028 Uiso 1 1 calc R U . . .
C27 C 1.04612(18) 0.8071(2) 0.52160(15) 0.0314(8) Uani 1 1 d . . . . .
H27A H 1.033409 0.861385 0.501259 0.047 Uiso 1 1 calc R U . . .
H27B H 1.094569 0.793203 0.523762 0.047 Uiso 1 1 calc R U . . .
H27C H 1.040762 0.812638 0.559900 0.047 Uiso 1 1 calc R U . . .
C28 C 1.01469(19) 0.6508(2) 0.52270(17) 0.0345(8) Uani 1 1 d . . . . .
H28A H 1.008918 0.658328 0.560738 0.052 Uiso 1 1 calc R U . . .
H28B H 1.062695 0.633721 0.525534 0.052 Uiso 1 1 calc R U . . .
H28C H 0.982813 0.606120 0.502729 0.052 Uiso 1 1 calc R U . . .
C29 C 0.72006(15) 0.7553(2) 0.28600(12) 0.0205(6) Uani 1 1 d . . . . .
C30 C 0.74578(16) 0.6712(2) 0.28688(13) 0.0237(6) Uani 1 1 d . . . . .
H30 H 0.721908 0.622998 0.267115 0.028 Uiso 1 1 calc R U . . .
C31 C 0.81290(15) 0.6727(2) 0.32232(13) 0.0207(6) Uani 1 1 d . . . . .
C32 C 0.65089(16) 0.7890(2) 0.25254(14) 0.0280(7) Uani 1 1 d . . . . .
H32 H 0.646605 0.849806 0.264087 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5922(2) 0.7373(3) 0.2649(2) 0.0560(13) Uani 1 1 d . . . . .
H33A H 0.593252 0.678520 0.250963 0.084 Uiso 1 1 calc R U . . .
H33B H 0.547482 0.763888 0.245859 0.084 Uiso 1 1 calc R U . . .
H33C H 0.597926 0.736131 0.305766 0.084 Uiso 1 1 calc R U . . .
C34 C 0.6472(3) 0.7878(3) 0.18985(17) 0.0557(13) Uani 1 1 d . . . . .
H34A H 0.684690 0.823161 0.183232 0.083 Uiso 1 1 calc R U . . .
H34B H 0.602199 0.810694 0.168023 0.083 Uiso 1 1 calc R U . . .
H34C H 0.652227 0.728675 0.177953 0.083 Uiso 1 1 calc R U . . .
C35 C 0.86294(17) 0.6006(2) 0.34207(15) 0.0262(7) Uani 1 1 d . . . . .
H35 H 0.911254 0.622434 0.346894 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8492(2) 0.5276(3) 0.29938(19) 0.0527(12) Uani 1 1 d . . . . .
H36A H 0.803345 0.502757 0.296550 0.079 Uiso 1 1 calc R U . . .
H36B H 0.884960 0.483334 0.311771 0.079 Uiso 1 1 calc R U . . .
H36C H 0.850454 0.549581 0.262325 0.079 Uiso 1 1 calc R U . . .
C37 C 0.8569(3) 0.5676(3) 0.39861(18) 0.0483(11) Uani 1 1 d . . . . .
H37A H 0.864096 0.615055 0.425730 0.072 Uiso 1 1 calc R U . . .
H37B H 0.892245 0.523340 0.412720 0.072 Uiso 1 1 calc R U . . .
H37C H 0.810586 0.543000 0.393884 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5545(2) 0.9786(3) 0.33918(18) 0.0491(6) Uani 1 1 d D U . . .
Fe1A Fe 0.24647(2) 0.61417(3) 0.36497(2) 0.02007(12) Uani 1 1 d . . . . .
N1A N 0.26120(14) 0.72899(18) 0.32235(12) 0.0270(6) Uani 1 1 d . . . . .
N2A N 0.31904(13) 0.77354(16) 0.35070(11) 0.0201(5) Uani 1 1 d . . . . .
N3A N 0.30255(13) 0.68529(17) 0.43980(11) 0.0209(5) Uani 1 1 d . . . . .
N4A N 0.36849(13) 0.70976(16) 0.43953(10) 0.0198(5) Uani 1 1 d . . . . .
C1A C 0.35222(15) 0.57205(19) 0.35490(12) 0.0194(6) Uani 1 1 d . . . . .
C2A C 0.29792(16) 0.5429(2) 0.30759(14) 0.0240(6) Uani 1 1 d . . . . .
H2A H 0.289880 0.562035 0.269644 0.029 Uiso 1 1 calc R U . . .
C3A C 0.25837(19) 0.4810(2) 0.32698(17) 0.0330(8) Uani 1 1 d . . . . .
H3A H 0.218633 0.451867 0.304520 0.040 Uiso 1 1 calc R U . . .
C4A C 0.28805(19) 0.4700(2) 0.38525(17) 0.0322(8) Uani 1 1 d . . . . .
H4A H 0.271877 0.431859 0.409017 0.039 Uiso 1 1 calc R U . . .
C5A C 0.34569(18) 0.5249(2) 0.40250(14) 0.0257(7) Uani 1 1 d . . . . .
H5A H 0.375360 0.529572 0.439853 0.031 Uiso 1 1 calc R U . . .
C6A C 0.40199(15) 0.64580(19) 0.35489(12) 0.0179(6) Uani 1 1 d . . . . .
C7A C 0.47827(15) 0.6245(2) 0.38762(12) 0.0197(6) Uani 1 1 d . . . . .
C8A C 0.49966(17) 0.5428(2) 0.40878(13) 0.0239(6) Uani 1 1 d . . . . .
H8A H 0.466299 0.498364 0.405631 0.029 Uiso 1 1 calc R U . . .
C9A C 0.56979(19) 0.5261(2) 0.43450(14) 0.0304(8) Uani 1 1 d . . . . .
H9A H 0.583704 0.470568 0.449161 0.037 Uiso 1 1 calc R U . . .
C10A C 0.61892(19) 0.5894(2) 0.43882(15) 0.0349(8) Uani 1 1 d . . . . .
H10A H 0.666497 0.577779 0.456720 0.042 Uiso 1 1 calc R U . . .
C11A C 0.59854(18) 0.6703(2) 0.41684(16) 0.0344(8) Uani 1 1 d . . . . .
H11A H 0.632349 0.713993 0.419216 0.041 Uiso 1 1 calc R U . . .
C12A C 0.52902(17) 0.6874(2) 0.39145(14) 0.0260(7) Uani 1 1 d . . . . .
H12A H 0.515652 0.742931 0.376396 0.031 Uiso 1 1 calc R U . . .
C13A C 0.40490(15) 0.6625(2) 0.29343(13) 0.0218(6) Uani 1 1 d . . . . .
C14A C 0.42125(17) 0.5916(2) 0.26453(14) 0.0290(7) Uani 1 1 d . . . . .
H14A H 0.429606 0.537785 0.283252 0.035 Uiso 1 1 calc R U . . .
C15A C 0.42554(19) 0.5978(3) 0.20981(15) 0.0372(9) Uani 1 1 d . . . . .
H15A H 0.436335 0.548633 0.191004 0.045 Uiso 1 1 calc R U . . .
C16A C 0.41403(19) 0.6763(3) 0.18223(14) 0.0409(10) Uani 1 1 d . . . . .
H16A H 0.416167 0.680868 0.144206 0.049 Uiso 1 1 calc R U . . .
C17A C 0.39952(19) 0.7474(3) 0.21008(16) 0.0386(9) Uani 1 1 d . . . . .
H17A H 0.392166 0.801221 0.191291 0.046 Uiso 1 1 calc R U . . .
C18A C 0.39550(17) 0.7411(2) 0.26549(14) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.386265 0.790958 0.284474 0.035 Uiso 1 1 calc R U . . .
C19A C 0.38037(15) 0.72844(19) 0.38432(12) 0.0187(6) Uani 1 1 d . . . . .
H19A H 0.420160 0.769613 0.391187 0.022 Uiso 1 1 calc R U . . .
C20A C 0.21745(18) 0.7876(3) 0.29245(17) 0.0366(9) Uani 1 1 d D . . . .
C21A C 0.24652(18) 0.8696(2) 0.30292(16) 0.0337(8) Uani 1 1 d . . . . .
H21A H 0.225845 0.921998 0.286952 0.040 Uiso 1 1 calc R U . . .
C22A C 0.31088(16) 0.8597(2) 0.34085(14) 0.0228(6) Uani 1 1 d . . . . .
C23A C 0.1420(4) 0.7735(6) 0.2608(5) 0.035(2) Uani 0.417(12) 1 d D U P B 1
H23A H 0.118364 0.739335 0.284541 0.042 Uiso 0.417(12) 1 calc R U P B 1
C24A C 0.1498(5) 0.7206(6) 0.2122(5) 0.041(2) Uani 0.417(12) 1 d D U P B 1
H24D H 0.176266 0.752955 0.190866 0.061 Uiso 0.417(12) 1 calc R U P B 1
H24E H 0.103721 0.706806 0.187385 0.061 Uiso 0.417(12) 1 calc R U P B 1
H24F H 0.174536 0.667418 0.226465 0.061 Uiso 0.417(12) 1 calc R U P B 1
C25A C 0.1008(5) 0.8546(6) 0.2397(5) 0.032(2) Uani 0.417(12) 1 d D U P B 1
H25D H 0.125147 0.888655 0.217637 0.048 Uiso 0.417(12) 1 calc R U P B 1
H25E H 0.095999 0.888268 0.272132 0.048 Uiso 0.417(12) 1 calc R U P B 1
H25F H 0.054550 0.838982 0.215905 0.048 Uiso 0.417(12) 1 calc R U P B 1
C23B C 0.1559(3) 0.7529(6) 0.2453(3) 0.0371(16) Uani 0.583(12) 1 d D U P B 2
H23B H 0.141496 0.695963 0.257154 0.045 Uiso 0.583(12) 1 calc R U P B 2
C24B C 0.1721(4) 0.7431(5) 0.1884(3) 0.0367(17) Uani 0.583(12) 1 d D U P B 2
H24G H 0.186730 0.798552 0.176799 0.055 Uiso 0.583(12) 1 calc R U P B 2
H24H H 0.130382 0.723318 0.159934 0.055 Uiso 0.583(12) 1 calc R U P B 2
H24I H 0.209495 0.701085 0.191940 0.055 Uiso 0.583(12) 1 calc R U P B 2
C25B C 0.0958(4) 0.8160(7) 0.2380(3) 0.0424(17) Uani 0.583(12) 1 d D U P B 2
H25G H 0.110071 0.872394 0.227499 0.064 Uiso 0.583(12) 1 calc R U P B 2
H25H H 0.082930 0.820740 0.273565 0.064 Uiso 0.583(12) 1 calc R U P B 2
H25I H 0.055782 0.795447 0.208115 0.064 Uiso 0.583(12) 1 calc R U P B 2
C26A C 0.36300(17) 0.9258(2) 0.36964(15) 0.0268(7) Uani 1 1 d . . . . .
H26A H 0.410620 0.905089 0.370577 0.032 Uiso 1 1 calc R U . . .
C27A C 0.3497(2) 1.0110(2) 0.33762(17) 0.0346(8) Uani 1 1 d . . . . .
H27D H 0.354306 1.002761 0.299274 0.052 Uiso 1 1 calc R U . . .
H27E H 0.383677 1.053635 0.357473 0.052 Uiso 1 1 calc R U . . .
H27F H 0.302658 1.031082 0.335566 0.052 Uiso 1 1 calc R U . . .
C28A C 0.3591(3) 0.9390(3) 0.43011(17) 0.0458(10) Uani 1 1 d . . . . .
H28D H 0.313357 0.961937 0.429621 0.069 Uiso 1 1 calc R U . . .
H28E H 0.395304 0.979524 0.449480 0.069 Uiso 1 1 calc R U . . .
H28F H 0.366304 0.883947 0.450147 0.069 Uiso 1 1 calc R U . . .
C29A C 0.30043(17) 0.6909(2) 0.49326(13) 0.0251(7) Uani 1 1 d . . . . .
C30A C 0.36461(18) 0.7194(2) 0.52760(13) 0.0280(7) Uani 1 1 d . . . . .
H30A H 0.376501 0.728399 0.567319 0.034 Uiso 1 1 calc R U . . .
C31A C 0.40687(17) 0.7316(2) 0.49285(13) 0.0233(6) Uani 1 1 d . . . . .
C32A C 0.23618(18) 0.6672(2) 0.51044(15) 0.0312(8) Uani 1 1 d . . . . .
H32A H 0.194793 0.686024 0.479706 0.037 Uiso 1 1 calc R U . . .
C33A C 0.2338(2) 0.7122(3) 0.56457(16) 0.0484(12) Uani 1 1 d . . . . .
H33D H 0.273785 0.694223 0.595436 0.073 Uiso 1 1 calc R U . . .
H33E H 0.190704 0.696965 0.573881 0.073 Uiso 1 1 calc R U . . .
H33F H 0.235527 0.774392 0.559394 0.073 Uiso 1 1 calc R U . . .
C34A C 0.2321(2) 0.5700(3) 0.51644(19) 0.0457(10) Uani 1 1 d . . . . .
H34D H 0.237078 0.542226 0.481985 0.069 Uiso 1 1 calc R U . . .
H34E H 0.187039 0.554528 0.522281 0.069 Uiso 1 1 calc R U . . .
H34F H 0.269507 0.550708 0.548908 0.069 Uiso 1 1 calc R U . . .
C35A C 0.48149(18) 0.7602(2) 0.50830(14) 0.0286(7) Uani 1 1 d . . . . .
H35A H 0.493972 0.777636 0.473174 0.034 Uiso 1 1 calc R U . . .
C36A C 0.52861(18) 0.6853(2) 0.53642(15) 0.0325(8) Uani 1 1 d . . . . .
H36D H 0.518815 0.670497 0.572232 0.049 Uiso 1 1 calc R U . . .
H36E H 0.577440 0.702307 0.543707 0.049 Uiso 1 1 calc R U . . .
H36F H 0.519544 0.635364 0.511225 0.049 Uiso 1 1 calc R U . . .
C37A C 0.4933(2) 0.8368(3) 0.54950(18) 0.0453(10) Uani 1 1 d . . . . .
H37D H 0.462301 0.883987 0.532327 0.068 Uiso 1 1 calc R U . . .
H37E H 0.541716 0.855817 0.557614 0.068 Uiso 1 1 calc R U . . .
H37F H 0.483308 0.819222 0.584766 0.068 Uiso 1 1 calc R U . . .
F1A F 0.12634(14) 0.44295(17) 0.39336(13) 0.0574(6) Uani 1 1 d . U . . .
F3A F 0.01654(14) 0.44803(17) 0.35518(13) 0.0583(6) Uani 1 1 d . U . . .
O1A O 0.14704(12) 0.62420(16) 0.37148(11) 0.0330(5) Uani 1 1 d D U . . .
O2A O 0.02283(14) 0.63509(18) 0.33106(13) 0.0444(5) Uani 1 1 d D U . . .
S1A S 0.08292(5) 0.58393(7) 0.33708(5) 0.0323(3) Uani 0.889(2) 1 d D U P C 1
C38A C 0.0729(3) 0.4946(4) 0.3818(3) 0.0563(6) Uani 0.889(2) 1 d D U P C 1
O3A O 0.08998(16) 0.5434(2) 0.28689(13) 0.0405(6) Uani 0.889(2) 1 d D U P C 1
F2A F 0.06322(18) 0.5231(2) 0.43017(14) 0.0632(7) Uani 0.889(2) 1 d D U P C 1
S1B S 0.0799(3) 0.5885(5) 0.3678(4) 0.0347(8) Uani 0.111(2) 1 d D U P C 2
O3B O 0.0508(11) 0.6024(15) 0.4134(8) 0.0340(15) Uani 0.111(2) 1 d D U P C 2
C38B C 0.0716(17) 0.4802(11) 0.3395(10) 0.0352(10) Uani 0.111(2) 1 d D U P C 2
F2B F 0.0893(10) 0.4757(13) 0.2914(8) 0.0364(16) Uani 0.111(2) 1 d D U P C 2


_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 2.038(2) . ?
Fe1 N3 2.162(3) . ?
Fe1 N1 2.163(2) . ?
Fe1 C5 2.261(3) . ?
Fe1 C4 2.307(3) . ?
Fe1 C1 2.312(3) . ?
Fe1 C3 2.401(3) . ?
Fe1 C2 2.410(3) . ?
S1 O2 1.424(3) . ?
S1 O3 1.433(3) . ?
S1 O1 1.476(2) . ?
S1 C38 1.803(5) . ?
F1 C38 1.312(5) . ?
F2 C38 1.382(5) . ?
F1' C38 1.386(7) . ?
F2' C38 1.317(6) . ?
F3 C38 1.324(4) . ?
N1 C20 1.323(4) . ?
N1 N2 1.377(3) . ?
N2 C22 1.363(4) . ?
N2 C19 1.475(4) . ?
N3 C29 1.329(4) . ?
N3 N4 1.366(3) . ?
N4 C31 1.362(4) . ?
N4 C19 1.462(4) . ?
C1 C2 1.414(4) . ?
C1 C5 1.435(4) . ?
C1 C6 1.526(4) . ?
C2 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.537(4) . ?
C6 C13 1.560(4) . ?
C6 C19 1.586(4) . ?
C7 C12 1.402(5) . ?
C7 C8 1.406(4) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.394(5) . ?
C13 C14 1.401(4) . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C20 C21 1.409(4) . ?
C20 C23 1.502(4) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.503(4) . ?
C23 C24 1.524(5) . ?
C23 C25 1.526(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.530(5) . ?
C26 C27 1.535(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.405(5) . ?
C29 C32 1.498(4) . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C35 1.494(4) . ?
C32 C33 1.522(5) . ?
C32 C34 1.522(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.517(6) . ?
C35 C36 1.522(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Fe1A O1A 2.044(2) . ?
Fe1A N1A 2.134(3) . ?
Fe1A N3A 2.178(3) . ?
Fe1A C2A 2.253(3) . ?
Fe1A C1A 2.291(3) . ?
Fe1A C3A 2.315(4) . ?
Fe1A C5A 2.393(3) . ?
Fe1A C4A 2.401(3) . ?
N1A C20A 1.337(4) . ?
N1A N2A 1.366(4) . ?
N2A C22A 1.366(4) . ?
N2A C19A 1.458(4) . ?
N3A C29A 1.329(4) . ?
N3A N4A 1.374(4) . ?
N4A C31A 1.369(4) . ?
N4A C19A 1.469(4) . ?
C1A C5A 1.418(4) . ?
C1A C2A 1.431(4) . ?
C1A C6A 1.521(4) . ?
C2A C3A 1.411(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.403(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.404(5) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A C13A 1.550(4) . ?
C6A C7A 1.553(4) . ?
C6A C19A 1.594(4) . ?
C7A C12A 1.396(5) . ?
C7A C8A 1.398(4) . ?
C8A C9A 1.396(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.375(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.389(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.385(5) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.391(5) . ?
C13A C14A 1.400(5) . ?
C14A C15A 1.374(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.387(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.375(6) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.389(5) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A H19A 1.0000 . ?
C20A C21A 1.399(5) . ?
C20A C23A 1.512(7) . ?
C20A C23B 1.540(7) . ?
C21A C22A 1.376(4) . ?
C21A H21A 0.9500 . ?
C22A C26A 1.499(5) . ?
C23A C24A 1.494(12) . ?
C23A C25A 1.520(10) . ?
C23A H23A 1.0000 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C23B C25B 1.525(9) . ?
C23B C24B 1.528(9) . ?
C23B H23B 1.0000 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C26A C28A 1.523(5) . ?
C26A C27A 1.528(5) . ?
C26A H26A 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A C30A 1.401(5) . ?
C29A C32A 1.504(5) . ?
C30A C31A 1.369(5) . ?
C30A H30A 0.9500 . ?
C31A C35A 1.503(5) . ?
C32A C33A 1.516(5) . ?
C32A C34A 1.527(6) . ?
C32A H32A 1.0000 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C36A 1.540(5) . ?
C35A C37A 1.541(5) . ?
C35A H35A 1.0000 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
F1A C38A 1.306(6) . ?
F1A C38B 1.58(3) . ?
F3A C38A 1.350(6) . ?
F3A C38B 1.36(2) . ?
O1A S1B 1.434(7) . ?
O1A S1A 1.470(3) . ?
O2A S1A 1.416(3) . ?
O2A S1B 1.442(7) . ?
S1A O3A 1.427(3) . ?
S1A C38A 1.819(5) . ?
C38A F2A 1.331(7) . ?
S1B O3B 1.415(8) . ?
S1B C38B 1.816(11) . ?
C38B F2B 1.325(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
O1 Fe1 N3 100.37(10) . . ?
O1 Fe1 N1 101.81(10) . . ?
N3 Fe1 N1 82.65(10) . . ?
O1 Fe1 C5 133.60(11) . . ?
N3 Fe1 C5 86.67(11) . . ?
N1 Fe1 C5 124.59(10) . . ?
O1 Fe1 C4 109.47(11) . . ?
N3 Fe1 C4 120.38(12) . . ?
N1 Fe1 C4 135.48(11) . . ?
C5 Fe1 C4 36.18(12) . . ?
O1 Fe1 C1 169.28(11) . . ?
N3 Fe1 C1 84.50(10) . . ?
N1 Fe1 C1 88.23(10) . . ?
C5 Fe1 C1 36.55(10) . . ?
C4 Fe1 C1 60.03(11) . . ?
O1 Fe1 C3 114.78(11) . . ?
N3 Fe1 C3 141.88(11) . . ?
N1 Fe1 C3 103.05(11) . . ?
C5 Fe1 C3 58.77(12) . . ?
C4 Fe1 C3 34.86(12) . . ?
C1 Fe1 C3 58.43(11) . . ?
O1 Fe1 C2 143.40(11) . . ?
N3 Fe1 C2 115.74(10) . . ?
N1 Fe1 C2 78.29(10) . . ?
C5 Fe1 C2 58.39(11) . . ?
C4 Fe1 C2 57.68(11) . . ?
C1 Fe1 C2 34.78(10) . . ?
C3 Fe1 C2 33.93(11) . . ?
O2 S1 O3 117.6(2) . . ?
O2 S1 O1 112.49(17) . . ?
O3 S1 O1 113.86(16) . . ?
O2 S1 C38 104.1(2) . . ?
O3 S1 C38 104.85(18) . . ?
O1 S1 C38 101.67(16) . . ?
S1 O1 Fe1 131.29(15) . . ?
C20 N1 N2 105.9(2) . . ?
C20 N1 Fe1 135.9(2) . . ?
N2 N1 Fe1 114.19(18) . . ?
C22 N2 N1 110.9(2) . . ?
C22 N2 C19 129.7(3) . . ?
N1 N2 C19 116.9(2) . . ?
C29 N3 N4 105.8(2) . . ?
C29 N3 Fe1 131.5(2) . . ?
N4 N3 Fe1 112.12(17) . . ?
C31 N4 N3 111.8(2) . . ?
C31 N4 C19 127.9(2) . . ?
N3 N4 C19 120.3(2) . . ?
C2 C1 C5 106.5(3) . . ?
C2 C1 C6 126.3(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 Fe1 76.43(18) . . ?
C5 C1 Fe1 69.79(17) . . ?
C6 C1 Fe1 114.01(19) . . ?
C3 C2 C1 109.5(3) . . ?
C3 C2 Fe1 72.68(18) . . ?
C1 C2 Fe1 68.80(17) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
Fe1 C2 H2 124.8 . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 Fe1 73.39(18) . . ?
C4 C3 Fe1 68.92(19) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 123.3 . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 Fe1 76.23(19) . . ?
C5 C4 Fe1 70.14(18) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 119.4 . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 Fe1 73.68(19) . . ?
C1 C5 Fe1 73.66(17) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 118.6 . . ?
C1 C6 C7 111.2(2) . . ?
C1 C6 C13 112.1(2) . . ?
C7 C6 C13 103.5(2) . . ?
C1 C6 C19 110.1(2) . . ?
C7 C6 C19 112.2(2) . . ?
C13 C6 C19 107.5(2) . . ?
C12 C7 C8 117.3(3) . . ?
C12 C7 C6 124.3(3) . . ?
C8 C7 C6 118.1(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 118.4(3) . . ?
C18 C13 C6 119.2(3) . . ?
C14 C13 C6 122.0(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
N4 C19 N2 106.9(2) . . ?
N4 C19 C6 113.9(2) . . ?
N2 C19 C6 114.1(2) . . ?
N4 C19 H19 107.2 . . ?
N2 C19 H19 107.2 . . ?
C6 C19 H19 107.2 . . ?
N1 C20 C21 110.4(3) . . ?
N1 C20 C23 120.8(3) . . ?
C21 C20 C23 128.8(3) . . ?
C22 C21 C20 106.4(3) . . ?
C22 C21 H21 126.8 . . ?
C20 C21 H21 126.8 . . ?
N2 C22 C21 106.4(3) . . ?
N2 C22 C26 124.8(3) . . ?
C21 C22 C26 128.7(3) . . ?
C20 C23 C24 112.7(3) . . ?
C20 C23 C25 110.5(3) . . ?
C24 C23 C25 110.6(3) . . ?
C20 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.2(3) . . ?
C22 C26 C27 109.3(3) . . ?
C28 C26 C27 110.5(3) . . ?
C22 C26 H26 108.6 . . ?
C28 C26 H26 108.6 . . ?
C27 C26 H26 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 110.3(3) . . ?
N3 C29 C32 121.8(3) . . ?
C30 C29 C32 127.9(3) . . ?
C31 C30 C29 106.4(3) . . ?
C31 C30 H30 126.8 . . ?
C29 C30 H30 126.8 . . ?
N4 C31 C30 105.6(3) . . ?
N4 C31 C35 124.5(3) . . ?
C30 C31 C35 129.7(3) . . ?
C29 C32 C33 110.6(3) . . ?
C29 C32 C34 109.5(3) . . ?
C33 C32 C34 111.6(4) . . ?
C29 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C34 C32 H32 108.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 109.8(3) . . ?
C31 C35 C36 111.1(3) . . ?
C37 C35 C36 109.4(3) . . ?
C31 C35 H35 108.8 . . ?
C37 C35 H35 108.8 . . ?
C36 C35 H35 108.8 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F1 C38 F3 113.4(4) . . ?
F2' C38 F3 112.4(5) . . ?
F1 C38 F2 106.6(4) . . ?
F3 C38 F2 104.8(3) . . ?
F2' C38 F1' 106.1(6) . . ?
F3 C38 F1' 95.5(5) . . ?
F1 C38 S1 113.5(3) . . ?
F2' C38 S1 121.4(5) . . ?
F3 C38 S1 111.7(3) . . ?
F2 C38 S1 106.0(3) . . ?
F1' C38 S1 106.0(4) . . ?
O1A Fe1A N1A 104.01(11) . . ?
O1A Fe1A N3A 100.50(10) . . ?
N1A Fe1A N3A 83.08(10) . . ?
O1A Fe1A C2A 135.02(11) . . ?
N1A Fe1A C2A 87.59(12) . . ?
N3A Fe1A C2A 124.19(11) . . ?
O1A Fe1A C1A 167.60(11) . . ?
N1A Fe1A C1A 86.10(11) . . ?
N3A Fe1A C1A 87.69(10) . . ?
C2A Fe1A C1A 36.69(11) . . ?
O1A Fe1A C3A 108.04(11) . . ?
N1A Fe1A C3A 120.70(13) . . ?
N3A Fe1A C3A 135.33(12) . . ?
C2A Fe1A C3A 35.95(12) . . ?
C1A Fe1A C3A 59.98(11) . . ?
O1A Fe1A C5A 137.41(11) . . ?
N1A Fe1A C5A 117.78(11) . . ?
N3A Fe1A C5A 77.83(11) . . ?
C2A Fe1A C5A 58.81(12) . . ?
C1A Fe1A C5A 35.16(10) . . ?
C3A Fe1A C5A 57.86(13) . . ?
O1A Fe1A C4A 110.15(11) . . ?
N1A Fe1A C4A 143.17(12) . . ?
N3A Fe1A C4A 103.41(12) . . ?
C2A Fe1A C4A 58.47(12) . . ?
C1A Fe1A C4A 58.45(11) . . ?
C3A Fe1A C4A 34.56(14) . . ?
C5A Fe1A C4A 34.07(12) . . ?
C20A N1A N2A 105.6(3) . . ?
C20A N1A Fe1A 133.3(2) . . ?
N2A N1A Fe1A 112.77(18) . . ?
N1A N2A C22A 111.5(2) . . ?
N1A N2A C19A 120.5(2) . . ?
C22A N2A C19A 128.0(3) . . ?
C29A N3A N4A 106.0(2) . . ?
C29A N3A Fe1A 136.1(2) . . ?
N4A N3A Fe1A 114.23(18) . . ?
C31A N4A N3A 110.6(3) . . ?
C31A N4A C19A 130.2(3) . . ?
N3A N4A C19A 117.2(2) . . ?
C5A C1A C2A 106.6(3) . . ?
C5A C1A C6A 126.9(3) . . ?
C2A C1A C6A 126.2(3) . . ?
C5A C1A Fe1A 76.32(18) . . ?
C2A C1A Fe1A 70.18(17) . . ?
C6A C1A Fe1A 114.0(2) . . ?
C3A C2A C1A 108.3(3) . . ?
C3A C2A Fe1A 74.43(19) . . ?
C1A C2A Fe1A 73.13(17) . . ?
C3A C2A H2A 125.9 . . ?
C1A C2A H2A 125.9 . . ?
Fe1A C2A H2A 118.5 . . ?
C4A C3A C2A 108.0(3) . . ?
C4A C3A Fe1A 76.1(2) . . ?
C2A C3A Fe1A 69.61(19) . . ?
C4A C3A H3A 126.0 . . ?
C2A C3A H3A 126.0 . . ?
Fe1A C3A H3A 120.1 . . ?
C3A C4A C5A 108.5(3) . . ?
C3A C4A Fe1A 69.4(2) . . ?
C5A C4A Fe1A 72.65(19) . . ?
C3A C4A H4A 125.8 . . ?
C5A C4A H4A 125.8 . . ?
Fe1A C4A H4A 123.8 . . ?
C4A C5A C1A 108.6(3) . . ?
C4A C5A Fe1A 73.3(2) . . ?
C1A C5A Fe1A 68.51(18) . . ?
C4A C5A H5A 125.7 . . ?
C1A C5A H5A 125.7 . . ?
Fe1A C5A H5A 124.1 . . ?
C1A C6A C13A 109.1(2) . . ?
C1A C6A C7A 112.8(2) . . ?
C13A C6A C7A 104.3(2) . . ?
C1A C6A C19A 110.6(2) . . ?
C13A C6A C19A 113.2(2) . . ?
C7A C6A C19A 106.7(2) . . ?
C12A C7A C8A 118.2(3) . . ?
C12A C7A C6A 118.5(3) . . ?
C8A C7A C6A 123.0(3) . . ?
C9A C8A C7A 120.4(3) . . ?
C9A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C10A C9A C8A 120.6(3) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 119.6(3) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C12A C11A C10A 120.1(3) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C11A C12A C7A 121.1(3) . . ?
C11A C12A H12A 119.5 . . ?
C7A C12A H12A 119.5 . . ?
C18A C13A C14A 117.6(3) . . ?
C18A C13A C6A 126.4(3) . . ?
C14A C13A C6A 116.0(3) . . ?
C15A C14A C13A 121.8(4) . . ?
C15A C14A H14A 119.1 . . ?
C13A C14A H14A 119.1 . . ?
C14A C15A C16A 119.6(4) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C17A C16A C15A 119.8(3) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C16A C17A C18A 120.6(4) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A C13A 120.6(4) . . ?
C17A C18A H18A 119.7 . . ?
C13A C18A H18A 119.7 . . ?
N2A C19A N4A 107.2(2) . . ?
N2A C19A C6A 115.0(2) . . ?
N4A C19A C6A 113.0(2) . . ?
N2A C19A H19A 107.1 . . ?
N4A C19A H19A 107.1 . . ?
C6A C19A H19A 107.1 . . ?
N1A C20A C21A 110.3(3) . . ?
N1A C20A C23A 126.5(5) . . ?
C21A C20A C23A 122.2(4) . . ?
N1A C20A C23B 116.2(4) . . ?
C21A C20A C23B 131.8(4) . . ?
C22A C21A C20A 106.6(3) . . ?
C22A C21A H21A 126.7 . . ?
C20A C21A H21A 126.7 . . ?
N2A C22A C21A 106.0(3) . . ?
N2A C22A C26A 124.0(3) . . ?
C21A C22A C26A 130.0(3) . . ?
C24A C23A C20A 100.6(7) . . ?
C24A C23A C25A 110.6(9) . . ?
C20A C23A C25A 115.3(7) . . ?
C24A C23A H23A 110.0 . . ?
C20A C23A H23A 110.0 . . ?
C25A C23A H23A 110.0 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C25B C23B C24B 108.3(6) . . ?
C25B C23B C20A 107.7(6) . . ?
C24B C23B C20A 113.4(5) . . ?
C25B C23B H23B 109.1 . . ?
C24B C23B H23B 109.1 . . ?
C20A C23B H23B 109.1 . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C23B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C23B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C22A C26A C28A 109.8(3) . . ?
C22A C26A C27A 110.7(3) . . ?
C28A C26A C27A 109.8(3) . . ?
C22A C26A H26A 108.8 . . ?
C28A C26A H26A 108.8 . . ?
C27A C26A H26A 108.8 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N3A C29A C30A 110.2(3) . . ?
N3A C29A C32A 121.4(3) . . ?
C30A C29A C32A 128.4(3) . . ?
C31A C30A C29A 106.7(3) . . ?
C31A C30A H30A 126.6 . . ?
C29A C30A H30A 126.6 . . ?
N4A C31A C30A 106.4(3) . . ?
N4A C31A C35A 125.0(3) . . ?
C30A C31A C35A 128.5(3) . . ?
C29A C32A C33A 111.5(3) . . ?
C29A C32A C34A 110.1(3) . . ?
C33A C32A C34A 111.0(3) . . ?
C29A C32A H32A 108.0 . . ?
C33A C32A H32A 108.0 . . ?
C34A C32A H32A 108.0 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C35A C36A 109.4(3) . . ?
C31A C35A C37A 111.0(3) . . ?
C36A C35A C37A 109.1(3) . . ?
C31A C35A H35A 109.1 . . ?
C36A C35A H35A 109.1 . . ?
C37A C35A H35A 109.1 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
S1B O1A Fe1A 151.6(4) . . ?
S1A O1A Fe1A 129.54(16) . . ?
O2A S1A O3A 116.16(19) . . ?
O2A S1A O1A 113.68(17) . . ?
O3A S1A O1A 114.18(17) . . ?
O2A S1A C38A 105.3(2) . . ?
O3A S1A C38A 103.7(2) . . ?
O1A S1A C38A 101.7(2) . . ?
F1A C38A F2A 108.8(5) . . ?
F1A C38A F3A 107.4(4) . . ?
F2A C38A F3A 107.9(4) . . ?
F1A C38A S1A 112.6(4) . . ?
F2A C38A S1A 110.6(4) . . ?
F3A C38A S1A 109.5(4) . . ?
O3B S1B O1A 118.1(11) . . ?
O3B S1B O2A 89.6(11) . . ?
O1A S1B O2A 114.3(5) . . ?
O3B S1B C38B 115.6(12) . . ?
O1A S1B C38B 111.8(10) . . ?
O2A S1B C38B 104.8(12) . . ?
F2B C38B F3A 132(2) . . ?
F2B C38B F1A 116(2) . . ?
F3A C38B F1A 93.3(13) . . ?
F2B C38B S1B 111.8(15) . . ?
F3A C38B S1B 103.4(11) . . ?
F1A C38B S1B 92.9(12) . . ?

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
O2 S1 O1 Fe1 -146.1(2) . . . . ?
O3 S1 O1 Fe1 -9.1(3) . . . . ?
C38 S1 O1 Fe1 103.1(2) . . . . ?
C20 N1 N2 C22 0.1(3) . . . . ?
Fe1 N1 N2 C22 161.13(19) . . . . ?
C20 N1 N2 C19 164.1(2) . . . . ?
Fe1 N1 N2 C19 -34.8(3) . . . . ?
C29 N3 N4 C31 -3.4(3) . . . . ?
Fe1 N3 N4 C31 145.7(2) . . . . ?
C29 N3 N4 C19 176.3(3) . . . . ?
Fe1 N3 N4 C19 -34.5(3) . . . . ?
C5 C1 C2 C3 2.2(4) . . . . ?
C6 C1 C2 C3 -171.6(3) . . . . ?
Fe1 C1 C2 C3 -61.6(2) . . . . ?
C5 C1 C2 Fe1 63.8(2) . . . . ?
C6 C1 C2 Fe1 -110.0(3) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
Fe1 C2 C3 C4 -60.6(2) . . . . ?
C1 C2 C3 Fe1 59.2(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
Fe1 C3 C4 C5 -63.4(2) . . . . ?
C2 C3 C4 Fe1 63.5(2) . . . . ?
C3 C4 C5 C1 1.3(4) . . . . ?
Fe1 C4 C5 C1 -66.2(2) . . . . ?
C3 C4 C5 Fe1 67.5(2) . . . . ?
C2 C1 C5 C4 -2.1(3) . . . . ?
C6 C1 C5 C4 171.6(3) . . . . ?
Fe1 C1 C5 C4 66.2(2) . . . . ?
C2 C1 C5 Fe1 -68.3(2) . . . . ?
C6 C1 C5 Fe1 105.4(3) . . . . ?
C2 C1 C6 C7 -167.3(3) . . . . ?
C5 C1 C6 C7 20.2(4) . . . . ?
Fe1 C1 C6 C7 102.2(2) . . . . ?
C2 C1 C6 C13 -52.0(4) . . . . ?
C5 C1 C6 C13 135.5(3) . . . . ?
Fe1 C1 C6 C13 -142.5(2) . . . . ?
C2 C1 C6 C19 67.8(4) . . . . ?
C5 C1 C6 C19 -104.8(3) . . . . ?
Fe1 C1 C6 C19 -22.8(3) . . . . ?
C1 C6 C7 C12 -139.7(3) . . . . ?
C13 C6 C7 C12 99.7(3) . . . . ?
C19 C6 C7 C12 -15.9(4) . . . . ?
C1 C6 C7 C8 47.1(4) . . . . ?
C13 C6 C7 C8 -73.5(3) . . . . ?
C19 C6 C7 C8 170.9(3) . . . . ?
C12 C7 C8 C9 2.6(5) . . . . ?
C6 C7 C8 C9 176.3(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C8 C7 C12 C11 -2.9(5) . . . . ?
C6 C7 C12 C11 -176.2(3) . . . . ?
C1 C6 C13 C18 175.9(3) . . . . ?
C7 C6 C13 C18 -64.2(3) . . . . ?
C19 C6 C13 C18 54.7(4) . . . . ?
C1 C6 C13 C14 -11.7(4) . . . . ?
C7 C6 C13 C14 108.2(3) . . . . ?
C19 C6 C13 C14 -132.9(3) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
C6 C13 C14 C15 -173.8(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C13 -2.0(5) . . . . ?
C14 C13 C18 C17 2.8(5) . . . . ?
C6 C13 C18 C17 175.5(3) . . . . ?
C31 N4 C19 N2 -97.2(3) . . . . ?
N3 N4 C19 N2 83.1(3) . . . . ?
C31 N4 C19 C6 135.8(3) . . . . ?
N3 N4 C19 C6 -43.9(4) . . . . ?
C22 N2 C19 N4 123.4(3) . . . . ?
N1 N2 C19 N4 -37.2(3) . . . . ?
C22 N2 C19 C6 -109.7(3) . . . . ?
N1 N2 C19 C6 89.8(3) . . . . ?
C1 C6 C19 N4 76.0(3) . . . . ?
C7 C6 C19 N4 -48.4(3) . . . . ?
C13 C6 C19 N4 -161.6(2) . . . . ?
C1 C6 C19 N2 -47.2(3) . . . . ?
C7 C6 C19 N2 -171.6(2) . . . . ?
C13 C6 C19 N2 75.2(3) . . . . ?
N2 N1 C20 C21 0.3(3) . . . . ?
Fe1 N1 C20 C21 -154.5(2) . . . . ?
N2 N1 C20 C23 -177.5(3) . . . . ?
Fe1 N1 C20 C23 27.7(4) . . . . ?
N1 C20 C21 C22 -0.6(4) . . . . ?
C23 C20 C21 C22 177.0(3) . . . . ?
N1 N2 C22 C21 -0.4(3) . . . . ?
C19 N2 C22 C21 -161.9(3) . . . . ?
N1 N2 C22 C26 -177.9(3) . . . . ?
C19 N2 C22 C26 20.6(5) . . . . ?
C20 C21 C22 N2 0.6(3) . . . . ?
C20 C21 C22 C26 178.0(3) . . . . ?
N1 C20 C23 C24 -94.5(3) . . . . ?
C21 C20 C23 C24 88.2(4) . . . . ?
N1 C20 C23 C25 141.2(3) . . . . ?
C21 C20 C23 C25 -36.1(4) . . . . ?
N2 C22 C26 C28 -139.7(3) . . . . ?
C21 C22 C26 C28 43.3(5) . . . . ?
N2 C22 C26 C27 98.0(4) . . . . ?
C21 C22 C26 C27 -78.9(4) . . . . ?
N4 N3 C29 C30 2.3(3) . . . . ?
Fe1 N3 C29 C30 -138.4(2) . . . . ?
N4 N3 C29 C32 -175.9(3) . . . . ?
Fe1 N3 C29 C32 43.5(4) . . . . ?
N3 C29 C30 C31 -0.4(4) . . . . ?
C32 C29 C30 C31 177.6(3) . . . . ?
N3 N4 C31 C30 3.1(3) . . . . ?
C19 N4 C31 C30 -176.6(3) . . . . ?
N3 N4 C31 C35 -173.9(3) . . . . ?
C19 N4 C31 C35 6.4(5) . . . . ?
C29 C30 C31 N4 -1.6(3) . . . . ?
C29 C30 C31 C35 175.2(3) . . . . ?
N3 C29 C32 C33 -126.3(4) . . . . ?
C30 C29 C32 C33 55.9(5) . . . . ?
N3 C29 C32 C34 110.3(4) . . . . ?
C30 C29 C32 C34 -67.5(5) . . . . ?
N4 C31 C35 C37 82.5(4) . . . . ?
C30 C31 C35 C37 -93.8(4) . . . . ?
N4 C31 C35 C36 -156.3(4) . . . . ?
C30 C31 C35 C36 27.4(5) . . . . ?
O2 S1 C38 F1 -165.1(4) . . . . ?
O3 S1 C38 F1 70.8(4) . . . . ?
O1 S1 C38 F1 -48.0(4) . . . . ?
O2 S1 C38 F2' -71.2(6) . . . . ?
O3 S1 C38 F2' 164.7(6) . . . . ?
O1 S1 C38 F2' 45.9(6) . . . . ?
O2 S1 C38 F3 65.2(3) . . . . ?
O3 S1 C38 F3 -58.9(3) . . . . ?
O1 S1 C38 F3 -177.8(3) . . . . ?
O2 S1 C38 F2 -48.4(3) . . . . ?
O3 S1 C38 F2 -172.5(3) . . . . ?
O1 S1 C38 F2 68.7(3) . . . . ?
O2 S1 C38 F1' 168.0(5) . . . . ?
O3 S1 C38 F1' 43.9(5) . . . . ?
O1 S1 C38 F1' -74.9(5) . . . . ?
C20A N1A N2A C22A 2.6(4) . . . . ?
Fe1A N1A N2A C22A -150.1(2) . . . . ?
C20A N1A N2A C19A -175.0(3) . . . . ?
Fe1A N1A N2A C19A 32.3(3) . . . . ?
C29A N3A N4A C31A -0.8(3) . . . . ?
Fe1A N3A N4A C31A -162.9(2) . . . . ?
C29A N3A N4A C19A -166.3(3) . . . . ?
Fe1A N3A N4A C19A 31.6(3) . . . . ?
C5A C1A C2A C3A 1.6(4) . . . . ?
C6A C1A C2A C3A -172.5(3) . . . . ?
Fe1A C1A C2A C3A -66.7(2) . . . . ?
C5A C1A C2A Fe1A 68.3(2) . . . . ?
C6A C1A C2A Fe1A -105.8(3) . . . . ?
C1A C2A C3A C4A -1.2(4) . . . . ?
Fe1A C2A C3A C4A -67.0(3) . . . . ?
C1A C2A C3A Fe1A 65.8(2) . . . . ?
C2A C3A C4A C5A 0.3(4) . . . . ?
Fe1A C3A C4A C5A -62.5(2) . . . . ?
C2A C3A C4A Fe1A 62.7(2) . . . . ?
C3A C4A C5A C1A 0.8(4) . . . . ?
Fe1A C4A C5A C1A -59.7(2) . . . . ?
C3A C4A C5A Fe1A 60.4(2) . . . . ?
C2A C1A C5A C4A -1.4(4) . . . . ?
C6A C1A C5A C4A 172.6(3) . . . . ?
Fe1A C1A C5A C4A 62.7(2) . . . . ?
C2A C1A C5A Fe1A -64.1(2) . . . . ?
C6A C1A C5A Fe1A 109.9(3) . . . . ?
C5A C1A C6A C13A 165.6(3) . . . . ?
C2A C1A C6A C13A -21.5(4) . . . . ?
Fe1A C1A C6A C13A -103.8(2) . . . . ?
C5A C1A C6A C7A 50.1(4) . . . . ?
C2A C1A C6A C7A -137.0(3) . . . . ?
Fe1A C1A C6A C7A 140.7(2) . . . . ?
C5A C1A C6A C19A -69.3(4) . . . . ?
C2A C1A C6A C19A 103.6(3) . . . . ?
Fe1A C1A C6A C19A 21.3(3) . . . . ?
C1A C6A C7A C12A -179.1(3) . . . . ?
C13A C6A C7A C12A 62.6(3) . . . . ?
C19A C6A C7A C12A -57.4(3) . . . . ?
C1A C6A C7A C8A 7.2(4) . . . . ?
C13A C6A C7A C8A -111.1(3) . . . . ?
C19A C6A C7A C8A 128.9(3) . . . . ?
C12A C7A C8A C9A 1.9(5) . . . . ?
C6A C7A C8A C9A 175.6(3) . . . . ?
C7A C8A C9A C10A -0.8(5) . . . . ?
C8A C9A C10A C11A -0.7(5) . . . . ?
C9A C10A C11A C12A 0.9(6) . . . . ?
C10A C11A C12A C7A 0.3(6) . . . . ?
C8A C7A C12A C11A -1.7(5) . . . . ?
C6A C7A C12A C11A -175.7(3) . . . . ?
C1A C6A C13A C18A 128.3(3) . . . . ?
C7A C6A C13A C18A -110.9(3) . . . . ?
C19A C6A C13A C18A 4.7(4) . . . . ?
C1A C6A C13A C14A -54.3(3) . . . . ?
C7A C6A C13A C14A 66.5(3) . . . . ?
C19A C6A C13A C14A -177.9(3) . . . . ?
C18A C13A C14A C15A -2.3(5) . . . . ?
C6A C13A C14A C15A -180.0(3) . . . . ?
C13A C14A C15A C16A 0.5(5) . . . . ?
C14A C15A C16A C17A 1.0(6) . . . . ?
C15A C16A C17A C18A -0.7(6) . . . . ?
C16A C17A C18A C13A -1.1(5) . . . . ?
C14A C13A C18A C17A 2.6(5) . . . . ?
C6A C13A C18A C17A 180.0(3) . . . . ?
N1A N2A C19A N4A -82.5(3) . . . . ?
C22A N2A C19A N4A 100.3(3) . . . . ?
N1A N2A C19A C6A 44.1(4) . . . . ?
C22A N2A C19A C6A -133.1(3) . . . . ?
C31A N4A C19A N2A -122.9(3) . . . . ?
N3A N4A C19A N2A 39.3(3) . . . . ?
C31A N4A C19A C6A 109.3(3) . . . . ?
N3A N4A C19A C6A -88.5(3) . . . . ?
C1A C6A C19A N2A -74.0(3) . . . . ?
C13A C6A C19A N2A 48.7(3) . . . . ?
C7A C6A C19A N2A 162.9(2) . . . . ?
C1A C6A C19A N4A 49.5(3) . . . . ?
C13A C6A C19A N4A 172.3(2) . . . . ?
C7A C6A C19A N4A -73.6(3) . . . . ?
N2A N1A C20A C21A -1.7(4) . . . . ?
Fe1A N1A C20A C21A 142.9(3) . . . . ?
N2A N1A C20A C23A -170.1(7) . . . . ?
Fe1A N1A C20A C23A -25.6(9) . . . . ?
N2A N1A C20A C23B 165.2(4) . . . . ?
Fe1A N1A C20A C23B -50.3(6) . . . . ?
N1A C20A C21A C22A 0.1(5) . . . . ?
C23A C20A C21A C22A 169.2(6) . . . . ?
C23B C20A C21A C22A -164.0(5) . . . . ?
N1A N2A C22A C21A -2.6(4) . . . . ?
C19A N2A C22A C21A 174.8(3) . . . . ?
N1A N2A C22A C26A 174.9(3) . . . . ?
C19A N2A C22A C26A -7.7(5) . . . . ?
C20A C21A C22A N2A 1.4(4) . . . . ?
C20A C21A C22A C26A -175.8(4) . . . . ?
N1A C20A C23A C24A -72.1(9) . . . . ?
C21A C20A C23A C24A 120.7(7) . . . . ?
N1A C20A C23A C25A 168.9(7) . . . . ?
C21A C20A C23A C25A 1.7(12) . . . . ?
N1A C20A C23B C25B 151.0(6) . . . . ?
C21A C20A C23B C25B -45.6(9) . . . . ?
N1A C20A C23B C24B -89.2(7) . . . . ?
C21A C20A C23B C24B 74.2(9) . . . . ?
N2A C22A C26A C28A -75.5(4) . . . . ?
C21A C22A C26A C28A 101.3(4) . . . . ?
N2A C22A C26A C27A 163.1(3) . . . . ?
C21A C22A C26A C27A -20.1(5) . . . . ?
N4A N3A C29A C30A 0.3(3) . . . . ?
Fe1A N3A C29A C30A 156.4(2) . . . . ?
N4A N3A C29A C32A -178.7(3) . . . . ?
Fe1A N3A C29A C32A -22.6(5) . . . . ?
N3A C29A C30A C31A 0.3(4) . . . . ?
C32A C29A C30A C31A 179.2(3) . . . . ?
N3A N4A C31A C30A 1.0(3) . . . . ?
C19A N4A C31A C30A 164.0(3) . . . . ?
N3A N4A C31A C35A 179.0(3) . . . . ?
C19A N4A C31A C35A -17.9(5) . . . . ?
C29A C30A C31A N4A -0.8(4) . . . . ?
C29A C30A C31A C35A -178.7(3) . . . . ?
N3A C29A C32A C33A -155.8(3) . . . . ?
C30A C29A C32A C33A 25.3(5) . . . . ?
N3A C29A C32A C34A 80.5(4) . . . . ?
C30A C29A C32A C34A -98.3(4) . . . . ?
N4A C31A C35A C36A -102.3(4) . . . . ?
C30A C31A C35A C36A 75.3(4) . . . . ?
N4A C31A C35A C37A 137.3(3) . . . . ?
C30A C31A C35A C37A -45.1(5) . . . . ?
Fe1A O1A S1A O2A -147.4(2) . . . . ?
Fe1A O1A S1A O3A -11.0(3) . . . . ?
Fe1A O1A S1A C38A 100.0(3) . . . . ?
O2A S1A C38A F1A -177.3(4) . . . . ?
O3A S1A C38A F1A 60.3(5) . . . . ?
O1A S1A C38A F1A -58.5(4) . . . . ?
O2A S1A C38A F2A -55.4(4) . . . . ?
O3A S1A C38A F2A -177.8(4) . . . . ?
O1A S1A C38A F2A 63.4(4) . . . . ?
O2A S1A C38A F3A 63.4(4) . . . . ?
O3A S1A C38A F3A -59.1(4) . . . . ?
O1A S1A C38A F3A -177.9(3) . . . . ?
Fe1A O1A S1B O3B 131.8(13) . . . . ?
Fe1A O1A S1B O2A -124.9(6) . . . . ?
Fe1A O1A S1B C38B -6.1(15) . . . . ?
O3B S1B C38B F2B 169(2) . . . . ?
O1A S1B C38B F2B -52(3) . . . . ?
O2A S1B C38B F2B 73(2) . . . . ?
O3B S1B C38B F3A 23(2) . . . . ?
O1A S1B C38B F3A 161.7(13) . . . . ?
O2A S1B C38B F3A -74.0(17) . . . . ?
O3B S1B C38B F1A -71.3(17) . . . . ?
O1A S1B C38B F1A 67.7(11) . . . . ?
O2A S1B C38B F1A -168.1(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26 O3B^b 1.00 2.43 3.163(16) 129.2 1_655 yes
C35 H35 O2A 1.00 2.38 3.325(4) 158.3 1_655 yes
C23A^a H23A^a S1A^a 1.00 2.92 3.855(11) 155.6 . yes

_refine_diff_density_max         1.536
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_j11119_sq
_database_code_depnum_ccdc_archive 'CCDC 2132883'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri, Saint Louis
United States of America
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-22 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         'C41 H54 Fe N4 O [+ solvent]'
_chemical_formula_sum            'C41 H54 Fe N4 O'
_chemical_formula_weight         674.73

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   17.3309(5)
_cell_length_b                   20.9805(6)
_cell_length_c                   23.0522(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8382.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      74.62

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    3.123
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            76243
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.824
_diffrn_reflns_theta_max         74.725
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8562
_reflns_number_gt                6499
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+11.1433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8562
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_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 0.52827(2) 0.22976(2) 0.39542(2) 0.01806(10) Uani 1 1 d . . . . .
O1 O 0.42270(10) 0.21642(9) 0.40756(8) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.55314(11) 0.15853(9) 0.32730(9) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.60700(11) 0.17202(9) 0.28553(9) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.52245(11) 0.29434(9) 0.32098(9) 0.0171(4) Uani 1 1 d . . . . .
N4 N 0.56436(11) 0.27763(9) 0.27339(8) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.66369(14) 0.24701(12) 0.38867(11) 0.0191(5) Uani 1 1 d . . . . .
C2 C 0.65426(14) 0.18824(13) 0.41876(11) 0.0230(5) Uani 1 1 d . . . . .
H2 H 0.669833 0.147540 0.405004 0.028 Uiso 1 1 calc R U . . .
C3 C 0.61810(15) 0.20042(14) 0.47216(12) 0.0273(6) Uani 1 1 d . . . . .
H3 H 0.604816 0.169504 0.500563 0.033 Uiso 1 1 calc R U . . .
C4 C 0.60497(15) 0.26677(14) 0.47619(11) 0.0263(6) Uani 1 1 d . . . . .
H4 H 0.580952 0.288217 0.507673 0.032 Uiso 1 1 calc R U . . .
C5 C 0.63371(14) 0.29555(13) 0.42538(11) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.633159 0.339892 0.417040 0.026 Uiso 1 1 calc R U . . .
C6 C 0.69385(13) 0.25865(11) 0.32716(10) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.71756(14) 0.33003(11) 0.32417(11) 0.0188(5) Uani 1 1 d . . . . .
C8 C 0.67543(15) 0.37977(12) 0.29940(11) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.628708 0.370696 0.279490 0.027 Uiso 1 1 calc R U . . .
C9 C 0.70113(16) 0.44278(12) 0.30351(12) 0.0272(6) Uani 1 1 d . . . . .
H9 H 0.671776 0.475868 0.286052 0.033 Uiso 1 1 calc R U . . .
C10 C 0.76826(16) 0.45768(12) 0.33242(12) 0.0270(6) Uani 1 1 d . . . . .
H10 H 0.785528 0.500570 0.334875 0.032 Uiso 1 1 calc R U . . .
C11 C 0.81027(15) 0.40868(13) 0.35797(12) 0.0260(6) Uani 1 1 d . . . . .
H11 H 0.856255 0.418195 0.378668 0.031 Uiso 1 1 calc R U . . .
C12 C 0.78559(15) 0.34618(12) 0.35346(11) 0.0228(5) Uani 1 1 d . . . . .
H12 H 0.815583 0.313346 0.370683 0.027 Uiso 1 1 calc R U . . .
C13 C 0.76759(13) 0.21998(11) 0.31140(11) 0.0187(5) Uani 1 1 d . . . . .
C14 C 0.80709(15) 0.18147(12) 0.35059(12) 0.0245(5) Uani 1 1 d . . . . .
H14 H 0.786694 0.175233 0.388415 0.029 Uiso 1 1 calc R U . . .
C15 C 0.87622(16) 0.15191(14) 0.33511(13) 0.0312(6) Uani 1 1 d . . . . .
H15 H 0.902278 0.125790 0.362494 0.037 Uiso 1 1 calc R U . . .
C16 C 0.90710(15) 0.16019(13) 0.28052(13) 0.0284(6) Uani 1 1 d . . . . .
H16 H 0.953908 0.139527 0.270207 0.034 Uiso 1 1 calc R U . . .
C17 C 0.86940(15) 0.19893(12) 0.24063(12) 0.0247(6) Uani 1 1 d . . . . .
H17 H 0.890238 0.205082 0.202926 0.030 Uiso 1 1 calc R U . . .
C18 C 0.80097(14) 0.22851(11) 0.25654(11) 0.0204(5) Uani 1 1 d . . . . .
H18 H 0.775885 0.255471 0.229325 0.025 Uiso 1 1 calc R U . . .
C19 C 0.63246(13) 0.23816(11) 0.27887(10) 0.0161(5) Uani 1 1 d . . . . .
H19 H 0.659871 0.240529 0.240762 0.019 Uiso 1 1 calc R U . . .
C20 C 0.62320(14) 0.11968(11) 0.25251(11) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.58005(14) 0.07070(11) 0.27558(12) 0.0227(5) Uani 1 1 d . . . . .
H21 H 0.579287 0.027686 0.262722 0.027 Uiso 1 1 calc R U . . .
C22 C 0.53742(14) 0.09651(11) 0.32172(11) 0.0199(5) Uani 1 1 d . . . . .
C23 C 0.67305(14) 0.11965(11) 0.19919(11) 0.0214(5) Uani 1 1 d . . . . .
H23 H 0.693739 0.163674 0.193328 0.026 Uiso 1 1 calc R U . . .
C24 C 0.74137(15) 0.07390(13) 0.20668(13) 0.0282(6) Uani 1 1 d . . . . .
H24A H 0.770986 0.086016 0.241172 0.042 Uiso 1 1 calc R U . . .
H24B H 0.774680 0.076187 0.172384 0.042 Uiso 1 1 calc R U . . .
H24C H 0.722097 0.030279 0.211253 0.042 Uiso 1 1 calc R U . . .
C25 C 0.62482(17) 0.10147(14) 0.14580(12) 0.0328(6) Uani 1 1 d . . . . .
H25A H 0.606348 0.057560 0.149931 0.049 Uiso 1 1 calc R U . . .
H25B H 0.656741 0.104905 0.110849 0.049 Uiso 1 1 calc R U . . .
H25C H 0.580591 0.130360 0.142553 0.049 Uiso 1 1 calc R U . . .
C26 C 0.48080(15) 0.06437(12) 0.36135(12) 0.0244(6) Uani 1 1 d . . . . .
H26 H 0.441813 0.096817 0.373618 0.029 Uiso 1 1 calc R U . . .
C27 C 0.52135(18) 0.03952(15) 0.41606(14) 0.0374(7) Uani 1 1 d . . . . .
H27A H 0.560564 0.008108 0.405057 0.056 Uiso 1 1 calc R U . . .
H27B H 0.483336 0.019460 0.441686 0.056 Uiso 1 1 calc R U . . .
H27C H 0.546057 0.075133 0.436351 0.056 Uiso 1 1 calc R U . . .
C28 C 0.43839(18) 0.01111(14) 0.33004(15) 0.0384(7) Uani 1 1 d . . . . .
H28A H 0.414952 0.027887 0.294493 0.058 Uiso 1 1 calc R U . . .
H28B H 0.397974 -0.006062 0.355336 0.058 Uiso 1 1 calc R U . . .
H28C H 0.474897 -0.022853 0.320102 0.058 Uiso 1 1 calc R U . . .
C29 C 0.46705(14) 0.33358(11) 0.30162(11) 0.0191(5) Uani 1 1 d . . . . .
C30 C 0.47353(14) 0.34091(11) 0.24121(11) 0.0201(5) Uani 1 1 d . . . . .
H30 H 0.441738 0.366457 0.216999 0.024 Uiso 1 1 calc R U . . .
C31 C 0.53508(13) 0.30376(11) 0.22392(10) 0.0174(5) Uani 1 1 d . . . . .
C32 C 0.41015(16) 0.36261(13) 0.34294(12) 0.0269(6) Uani 1 1 d . . . . .
H32 H 0.386102 0.327278 0.365762 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4508(2) 0.40641(19) 0.38508(16) 0.0518(10) Uani 1 1 d . . . . .
H33A H 0.488806 0.381995 0.407426 0.078 Uiso 1 1 calc R U . . .
H33B H 0.412971 0.425276 0.411567 0.078 Uiso 1 1 calc R U . . .
H33C H 0.477147 0.440335 0.363570 0.078 Uiso 1 1 calc R U . . .
C34 C 0.34618(15) 0.39721(13) 0.31080(13) 0.0291(6) Uani 1 1 d . . . . .
H34A H 0.367879 0.433756 0.289950 0.044 Uiso 1 1 calc R U . . .
H34B H 0.307480 0.412168 0.338647 0.044 Uiso 1 1 calc R U . . .
H34C H 0.321901 0.368040 0.283069 0.044 Uiso 1 1 calc R U . . .
C35 C 0.56728(14) 0.29081(12) 0.16454(11) 0.0214(5) Uani 1 1 d . . . . .
H35 H 0.584020 0.245215 0.163236 0.026 Uiso 1 1 calc R U . . .
C36 C 0.63732(16) 0.33237(14) 0.15000(12) 0.0290(6) Uani 1 1 d . . . . .
H36A H 0.622023 0.377342 0.150096 0.043 Uiso 1 1 calc R U . . .
H36B H 0.656988 0.320863 0.111545 0.043 Uiso 1 1 calc R U . . .
H36C H 0.677745 0.325506 0.179058 0.043 Uiso 1 1 calc R U . . .
C37 C 0.50373(17) 0.30004(16) 0.11884(12) 0.0351(7) Uani 1 1 d . . . . .
H37A H 0.458996 0.273699 0.128925 0.053 Uiso 1 1 calc R U . . .
H37B H 0.523293 0.287336 0.080668 0.053 Uiso 1 1 calc R U . . .
H37C H 0.488351 0.344975 0.117781 0.053 Uiso 1 1 calc R U . . .
C38 C 0.36602(16) 0.21301(13) 0.45072(12) 0.0270(6) Uani 1 1 d . . . . .
C39 C 0.3699(2) 0.27071(15) 0.49080(14) 0.0437(8) Uani 1 1 d . . . . .
H39A H 0.420395 0.271936 0.509941 0.066 Uiso 1 1 calc R U . . .
H39B H 0.329214 0.267577 0.520165 0.066 Uiso 1 1 calc R U . . .
H39C H 0.362682 0.309724 0.468060 0.066 Uiso 1 1 calc R U . . .
C40 C 0.28773(17) 0.2105(2) 0.42047(16) 0.0522(10) Uani 1 1 d . . . . .
H40A H 0.280991 0.248728 0.396636 0.078 Uiso 1 1 calc R U . . .
H40B H 0.246680 0.208456 0.449651 0.078 Uiso 1 1 calc R U . . .
H40C H 0.285263 0.172540 0.395712 0.078 Uiso 1 1 calc R U . . .
C41 C 0.3772(2) 0.15302(15) 0.48692(14) 0.0440(8) Uani 1 1 d . . . . .
H41A H 0.371371 0.115385 0.462129 0.066 Uiso 1 1 calc R U . . .
H41B H 0.338410 0.151818 0.517859 0.066 Uiso 1 1 calc R U . . .
H41C H 0.428898 0.153261 0.504089 0.066 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 O1 1.8719(18) . ?
Fe1 N3 2.189(2) . ?
Fe1 N1 2.210(2) . ?
Fe1 C1 2.380(2) . ?
Fe1 C5 2.392(2) . ?
Fe1 C2 2.412(3) . ?
Fe1 C4 2.416(3) . ?
Fe1 C3 2.436(3) . ?
O1 C38 1.400(3) . ?
N1 C22 1.336(3) . ?
N1 N2 1.371(3) . ?
N2 C20 1.365(3) . ?
N2 C19 1.464(3) . ?
N3 C29 1.341(3) . ?
N3 N4 1.362(3) . ?
N4 C31 1.363(3) . ?
N4 C19 1.447(3) . ?
C1 C5 1.423(4) . ?
C1 C2 1.424(4) . ?
C1 C6 1.531(3) . ?
C2 C3 1.405(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.554(3) . ?
C6 C13 1.557(3) . ?
C6 C19 1.599(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.398(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C18 1.402(3) . ?
C14 C15 1.396(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C20 C21 1.378(3) . ?
C20 C23 1.502(3) . ?
C21 C22 1.404(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.501(3) . ?
C23 C24 1.534(4) . ?
C23 C25 1.536(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.520(4) . ?
C26 C27 1.535(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.406(3) . ?
C29 C32 1.500(3) . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.503(3) . ?
C32 C33 1.512(4) . ?
C32 C34 1.518(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.532(4) . ?
C35 C37 1.536(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.522(4) . ?
C38 C39 1.525(4) . ?
C38 C40 1.526(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
O1 Fe1 N3 99.48(8) . . ?
O1 Fe1 N1 101.29(8) . . ?
N3 Fe1 N1 82.57(7) . . ?
O1 Fe1 C1 175.15(8) . . ?
N3 Fe1 C1 84.26(8) . . ?
N1 Fe1 C1 82.19(8) . . ?
O1 Fe1 C5 142.16(8) . . ?
N3 Fe1 C5 84.51(8) . . ?
N1 Fe1 C5 116.51(8) . . ?
C1 Fe1 C5 34.69(8) . . ?
O1 Fe1 C2 142.90(9) . . ?
N3 Fe1 C2 116.12(8) . . ?
N1 Fe1 C2 74.80(8) . . ?
C1 Fe1 C2 34.58(8) . . ?
C5 Fe1 C2 56.79(9) . . ?
O1 Fe1 C4 118.07(8) . . ?
N3 Fe1 C4 115.50(9) . . ?
N1 Fe1 C4 131.12(8) . . ?
C1 Fe1 C4 57.24(8) . . ?
C5 Fe1 C4 34.07(9) . . ?
C2 Fe1 C4 56.36(9) . . ?
O1 Fe1 C3 118.58(8) . . ?
N3 Fe1 C3 139.05(8) . . ?
N1 Fe1 C3 102.74(9) . . ?
C1 Fe1 C3 57.01(9) . . ?
C5 Fe1 C3 56.48(9) . . ?
C2 Fe1 C3 33.68(9) . . ?
C4 Fe1 C3 33.88(10) . . ?
C38 O1 Fe1 143.10(17) . . ?
C22 N1 N2 105.81(19) . . ?
C22 N1 Fe1 133.42(17) . . ?
N2 N1 Fe1 119.49(14) . . ?
C20 N2 N1 111.44(19) . . ?
C20 N2 C19 129.9(2) . . ?
N1 N2 C19 118.33(18) . . ?
C29 N3 N4 105.77(19) . . ?
C29 N3 Fe1 132.36(16) . . ?
N4 N3 Fe1 116.59(14) . . ?
N3 N4 C31 111.83(18) . . ?
N3 N4 C19 120.79(19) . . ?
C31 N4 C19 127.4(2) . . ?
C5 C1 C2 106.7(2) . . ?
C5 C1 C6 124.2(2) . . ?
C2 C1 C6 128.9(2) . . ?
C5 C1 Fe1 73.13(14) . . ?
C2 C1 Fe1 73.93(14) . . ?
C6 C1 Fe1 114.93(15) . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 Fe1 74.10(15) . . ?
C1 C2 Fe1 71.49(14) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 120.5 . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 Fe1 72.22(15) . . ?
C4 C3 Fe1 72.30(15) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 121.2 . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 Fe1 72.03(14) . . ?
C3 C4 Fe1 73.82(15) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 120.0 . . ?
C4 C5 C1 108.5(2) . . ?
C4 C5 Fe1 73.90(14) . . ?
C1 C5 Fe1 72.19(14) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 119.9 . . ?
C1 C6 C7 106.56(19) . . ?
C1 C6 C13 114.41(19) . . ?
C7 C6 C13 105.94(18) . . ?
C1 C6 C19 112.02(18) . . ?
C7 C6 C19 113.83(19) . . ?
C13 C6 C19 104.10(18) . . ?
C8 C7 C12 117.2(2) . . ?
C8 C7 C6 126.9(2) . . ?
C12 C7 C6 115.7(2) . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 121.7(2) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C18 117.2(2) . . ?
C14 C13 C6 123.7(2) . . ?
C18 C13 C6 118.9(2) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C13 122.3(2) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
N4 C19 N2 107.80(18) . . ?
N4 C19 C6 116.73(18) . . ?
N2 C19 C6 112.48(18) . . ?
N4 C19 H19 106.4 . . ?
N2 C19 H19 106.4 . . ?
C6 C19 H19 106.4 . . ?
N2 C20 C21 105.8(2) . . ?
N2 C20 C23 125.1(2) . . ?
C21 C20 C23 128.9(2) . . ?
C20 C21 C22 106.9(2) . . ?
C20 C21 H21 126.6 . . ?
C22 C21 H21 126.6 . . ?
N1 C22 C21 110.0(2) . . ?
N1 C22 C26 120.8(2) . . ?
C21 C22 C26 129.2(2) . . ?
C20 C23 C24 110.6(2) . . ?
C20 C23 C25 110.0(2) . . ?
C24 C23 C25 110.8(2) . . ?
C20 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.0(2) . . ?
C22 C26 C27 110.7(2) . . ?
C28 C26 C27 111.2(2) . . ?
C22 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 109.9(2) . . ?
N3 C29 C32 120.6(2) . . ?
C30 C29 C32 129.6(2) . . ?
C31 C30 C29 106.6(2) . . ?
C31 C30 H30 126.7 . . ?
C29 C30 H30 126.7 . . ?
N4 C31 C30 105.9(2) . . ?
N4 C31 C35 123.4(2) . . ?
C30 C31 C35 130.7(2) . . ?
C29 C32 C33 110.4(2) . . ?
C29 C32 C34 111.4(2) . . ?
C33 C32 C34 111.3(2) . . ?
C29 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 113.0(2) . . ?
C31 C35 C37 109.6(2) . . ?
C36 C35 C37 110.3(2) . . ?
C31 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C41 110.0(2) . . ?
O1 C38 C39 111.0(2) . . ?
C41 C38 C39 108.6(2) . . ?
O1 C38 C40 107.5(2) . . ?
C41 C38 C40 109.5(3) . . ?
C39 C38 C40 110.1(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 O1 C38 -135.8(3) . . . . ?
N1 Fe1 O1 C38 139.9(3) . . . . ?
C5 Fe1 O1 C38 -42.6(3) . . . . ?
C2 Fe1 O1 C38 60.3(3) . . . . ?
C4 Fe1 O1 C38 -10.1(3) . . . . ?
C3 Fe1 O1 C38 28.5(3) . . . . ?
C22 N1 N2 C20 2.2(3) . . . . ?
Fe1 N1 N2 C20 170.94(15) . . . . ?
C22 N1 N2 C19 176.6(2) . . . . ?
Fe1 N1 N2 C19 -14.7(3) . . . . ?
C29 N3 N4 C31 -2.1(3) . . . . ?
Fe1 N3 N4 C31 155.51(15) . . . . ?
C29 N3 N4 C19 176.3(2) . . . . ?
Fe1 N3 N4 C19 -26.2(2) . . . . ?
C5 C1 C2 C3 1.0(3) . . . . ?
C6 C1 C2 C3 -174.6(2) . . . . ?
Fe1 C1 C2 C3 -65.27(18) . . . . ?
C5 C1 C2 Fe1 66.29(16) . . . . ?
C6 C1 C2 Fe1 -109.3(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
Fe1 C2 C3 C4 -63.91(18) . . . . ?
C1 C2 C3 Fe1 63.58(17) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
Fe1 C3 C4 C5 -64.36(17) . . . . ?
C2 C3 C4 Fe1 63.86(18) . . . . ?
C3 C4 C5 C1 1.1(3) . . . . ?
Fe1 C4 C5 C1 -64.40(17) . . . . ?
C3 C4 C5 Fe1 65.54(18) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C6 C1 C5 C4 174.6(2) . . . . ?
Fe1 C1 C5 C4 65.51(17) . . . . ?
C2 C1 C5 Fe1 -66.84(17) . . . . ?
C6 C1 C5 Fe1 109.1(2) . . . . ?
C5 C1 C6 C7 23.6(3) . . . . ?
C2 C1 C6 C7 -161.5(2) . . . . ?
Fe1 C1 C6 C7 109.49(17) . . . . ?
C5 C1 C6 C13 140.3(2) . . . . ?
C2 C1 C6 C13 -44.7(3) . . . . ?
Fe1 C1 C6 C13 -133.79(16) . . . . ?
C5 C1 C6 C19 -101.5(3) . . . . ?
C2 C1 C6 C19 73.4(3) . . . . ?
Fe1 C1 C6 C19 -15.6(2) . . . . ?
C1 C6 C7 C8 -101.2(3) . . . . ?
C13 C6 C7 C8 136.6(3) . . . . ?
C19 C6 C7 C8 22.8(3) . . . . ?
C1 C6 C7 C12 73.6(3) . . . . ?
C13 C6 C7 C12 -48.7(3) . . . . ?
C19 C6 C7 C12 -162.5(2) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C6 C7 C8 C9 175.3(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
C6 C7 C12 C11 -175.1(2) . . . . ?
C1 C6 C13 C14 -4.6(3) . . . . ?
C7 C6 C13 C14 112.5(3) . . . . ?
C19 C6 C13 C14 -127.2(2) . . . . ?
C1 C6 C13 C18 -178.4(2) . . . . ?
C7 C6 C13 C18 -61.3(3) . . . . ?
C19 C6 C13 C18 59.1(3) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
C6 C13 C14 C15 -175.0(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
C6 C13 C18 C17 175.8(2) . . . . ?
N3 N4 C19 N2 78.9(2) . . . . ?
C31 N4 C19 N2 -103.1(2) . . . . ?
N3 N4 C19 C6 -48.8(3) . . . . ?
C31 N4 C19 C6 129.2(2) . . . . ?
C20 N2 C19 N4 121.6(2) . . . . ?
N1 N2 C19 N4 -51.6(3) . . . . ?
C20 N2 C19 C6 -108.3(3) . . . . ?
N1 N2 C19 C6 78.5(2) . . . . ?
C1 C6 C19 N4 70.6(3) . . . . ?
C7 C6 C19 N4 -50.4(3) . . . . ?
C13 C6 C19 N4 -165.23(19) . . . . ?
C1 C6 C19 N2 -54.7(3) . . . . ?
C7 C6 C19 N2 -175.72(19) . . . . ?
C13 C6 C19 N2 69.4(2) . . . . ?
N1 N2 C20 C21 -2.2(3) . . . . ?
C19 N2 C20 C21 -175.8(2) . . . . ?
N1 N2 C20 C23 173.1(2) . . . . ?
C19 N2 C20 C23 -0.5(4) . . . . ?
N2 C20 C21 C22 1.3(3) . . . . ?
C23 C20 C21 C22 -173.7(2) . . . . ?
N2 N1 C22 C21 -1.2(3) . . . . ?
Fe1 N1 C22 C21 -167.76(17) . . . . ?
N2 N1 C22 C26 179.2(2) . . . . ?
Fe1 N1 C22 C26 12.7(4) . . . . ?
C20 C21 C22 N1 -0.1(3) . . . . ?
C20 C21 C22 C26 179.5(2) . . . . ?
N2 C20 C23 C24 121.2(3) . . . . ?
C21 C20 C23 C24 -64.6(3) . . . . ?
N2 C20 C23 C25 -116.0(3) . . . . ?
C21 C20 C23 C25 58.1(3) . . . . ?
N1 C22 C26 C28 147.6(2) . . . . ?
C21 C22 C26 C28 -31.8(4) . . . . ?
N1 C22 C26 C27 -88.4(3) . . . . ?
C21 C22 C26 C27 92.2(3) . . . . ?
N4 N3 C29 C30 0.8(3) . . . . ?
Fe1 N3 C29 C30 -151.70(18) . . . . ?
N4 N3 C29 C32 -178.9(2) . . . . ?
Fe1 N3 C29 C32 28.6(3) . . . . ?
N3 C29 C30 C31 0.7(3) . . . . ?
C32 C29 C30 C31 -179.6(2) . . . . ?
N3 N4 C31 C30 2.5(3) . . . . ?
C19 N4 C31 C30 -175.7(2) . . . . ?
N3 N4 C31 C35 -176.8(2) . . . . ?
C19 N4 C31 C35 5.0(4) . . . . ?
C29 C30 C31 N4 -1.9(3) . . . . ?
C29 C30 C31 C35 177.4(2) . . . . ?
N3 C29 C32 C33 64.2(3) . . . . ?
C30 C29 C32 C33 -115.5(3) . . . . ?
N3 C29 C32 C34 -171.7(2) . . . . ?
C30 C29 C32 C34 8.7(4) . . . . ?
N4 C31 C35 C36 -82.7(3) . . . . ?
C30 C31 C35 C36 98.2(3) . . . . ?
N4 C31 C35 C37 153.9(2) . . . . ?
C30 C31 C35 C37 -25.2(4) . . . . ?
Fe1 O1 C38 C41 -70.0(4) . . . . ?
Fe1 O1 C38 C39 50.2(4) . . . . ?
Fe1 O1 C38 C40 170.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26 O1 1.00 2.65 3.511(3) 144.4 . yes
C32 H32 O1 1.00 2.60 3.417(3) 139.2 . yes

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.058




####################################################################### 
# 
# 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_j13719
_database_code_depnum_ccdc_archive 'CCDC 2132881'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri, Saint Louis
United States of America
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-22 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         'C44 H52 Fe N4, C4 H8 O'
_chemical_formula_sum            'C48 H60 Fe N4 O'
_chemical_formula_weight         764.85

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9677(19)
_cell_length_b                   11.7643(17)
_cell_length_c                   30.947(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.162(6)
_cell_angle_gamma                90
_cell_volume                     4323.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    157(2)
_cell_measurement_reflns_used    8010
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.388
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8391
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      157(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            31553
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7579
_reflns_number_gt                5459
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+5.1506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7579
_refine_ls_number_parameters     537
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1522
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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 0.59987(4) 0.38263(4) 0.62472(2) 0.03044(17) Uani 1 1 d . . . . .
N1 N 0.5801(2) 0.5625(2) 0.64339(9) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.6767(2) 0.6271(2) 0.65108(8) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.6892(2) 0.4612(2) 0.57358(9) 0.0287(7) Uani 1 1 d . . . . .
N4 N 0.7301(2) 0.5678(2) 0.58391(8) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.7800(3) 0.4007(3) 0.66655(12) 0.0345(9) Uani 1 1 d . . . . .
C2 C 0.7683(3) 0.2929(3) 0.64555(14) 0.0427(10) Uani 1 1 d . . . . .
H2 H 0.808443 0.267535 0.622752 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6865(4) 0.2307(4) 0.66461(18) 0.0606(15) Uani 1 1 d . . . . .
H3 H 0.661318 0.156163 0.656542 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6488(4) 0.2965(4) 0.69722(16) 0.0591(13) Uani 1 1 d . . . . .
H4 H 0.594024 0.274277 0.715296 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7054(3) 0.4015(4) 0.69894(13) 0.0433(10) Uani 1 1 d . . . . .
H5 H 0.695569 0.462292 0.718329 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8506(3) 0.5005(3) 0.65368(11) 0.0273(8) Uani 1 1 d . . . . .
C7 C 0.9199(3) 0.5598(3) 0.69356(11) 0.0311(8) Uani 1 1 d . . . . .
C8 C 0.9296(3) 0.5129(3) 0.73495(12) 0.0417(10) Uani 1 1 d . . . . .
H8 H 0.886078 0.448133 0.740386 0.050 Uiso 1 1 calc R U . . .
C9 C 1.0032(4) 0.5605(4) 0.76870(14) 0.0544(12) Uani 1 1 d . . . . .
H9 H 1.009360 0.527906 0.796976 0.065 Uiso 1 1 calc R U . . .
C10 C 1.0667(4) 0.6543(4) 0.76132(15) 0.0565(13) Uani 1 1 d . . . . .
H10 H 1.116369 0.686607 0.784415 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0580(3) 0.7005(4) 0.72065(14) 0.0477(11) Uani 1 1 d . . . . .
H11 H 1.101173 0.765795 0.715500 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9868(3) 0.6530(3) 0.68684(13) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.983517 0.684791 0.658489 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9446(3) 0.4581(3) 0.62749(12) 0.0377(9) Uani 1 1 d . . . . .
C14 C 1.0133(3) 0.3699(4) 0.64690(16) 0.0523(12) Uani 1 1 d . . . . .
H14 H 0.995884 0.336090 0.673108 0.063 Uiso 1 1 calc R U . . .
C15 C 1.1051(4) 0.3324(5) 0.6284(2) 0.0749(17) Uani 1 1 d . . . . .
H15 H 1.150960 0.273604 0.642198 0.090 Uiso 1 1 calc R U . . .
C16 C 1.1308(4) 0.3783(6) 0.5909(2) 0.087(2) Uani 1 1 d . . . . .
H16 H 1.193547 0.350528 0.578088 0.104 Uiso 1 1 calc R U . . .
C17 C 1.0661(4) 0.4656(6) 0.57097(17) 0.0806(18) Uani 1 1 d . . . . .
H17 H 1.084802 0.498195 0.544733 0.097 Uiso 1 1 calc R U . . .
C18 C 0.9724(3) 0.5058(4) 0.58971(14) 0.0541(12) Uani 1 1 d . . . . .
H18 H 0.928251 0.566064 0.576203 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7722(3) 0.5952(3) 0.62898(10) 0.0249(7) Uani 1 1 d . . . . .
H19 H 0.819694 0.664928 0.628080 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5042(3) 0.6171(3) 0.66412(12) 0.0327(8) Uani 1 1 d . . . . .
C21 C 0.5523(3) 0.7142(3) 0.68456(13) 0.0393(9) Uani 1 1 d . . . . .
H21 H 0.515920 0.766743 0.701485 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6613(3) 0.7198(3) 0.67579(11) 0.0301(8) Uani 1 1 d . . . . .
C23 C 0.3867(3) 0.5713(3) 0.66437(15) 0.0449(10) Uani 1 1 d . . . . .
H23 H 0.373776 0.510705 0.641647 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3754(5) 0.5178(5) 0.7087(2) 0.0864(19) Uani 1 1 d . . . . .
H24A H 0.430820 0.456674 0.714532 0.130 Uiso 1 1 calc R U . . .
H24B H 0.299378 0.486721 0.708495 0.130 Uiso 1 1 calc R U . . .
H24C H 0.388772 0.575892 0.731476 0.130 Uiso 1 1 calc R U . . .
C25 C 0.2976(4) 0.6625(4) 0.65415(17) 0.0624(13) Uani 1 1 d . . . . .
H25A H 0.303213 0.717951 0.677938 0.094 Uiso 1 1 calc R U . . .
H25B H 0.222739 0.627365 0.650930 0.094 Uiso 1 1 calc R U . . .
H25C H 0.309248 0.700895 0.626976 0.094 Uiso 1 1 calc R U . . .
C26 C 0.7492(3) 0.8082(3) 0.69020(12) 0.0334(8) Uani 1 1 d . . . . .
H26 H 0.815856 0.795174 0.674302 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7869(4) 0.7976(3) 0.73903(12) 0.0439(10) Uani 1 1 d . . . . .
H27A H 0.721610 0.806805 0.754956 0.066 Uiso 1 1 calc R U . . .
H27B H 0.842612 0.856626 0.748147 0.066 Uiso 1 1 calc R U . . .
H27C H 0.820497 0.722518 0.745307 0.066 Uiso 1 1 calc R U . . .
C28 C 0.7029(4) 0.9279(3) 0.67918(14) 0.0463(10) Uani 1 1 d . . . . .
H28A H 0.685867 0.935782 0.647520 0.069 Uiso 1 1 calc R U . . .
H28B H 0.759324 0.984619 0.690243 0.069 Uiso 1 1 calc R U . . .
H28C H 0.634093 0.939645 0.692746 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6716(3) 0.4589(3) 0.52986(11) 0.0361(9) Uani 1 1 d . . . . .
C30 C 0.6982(4) 0.5638(3) 0.51309(12) 0.0440(10) Uani 1 1 d . . . . .
H30 H 0.692245 0.583905 0.483157 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7345(3) 0.6331(3) 0.54772(11) 0.0380(9) Uani 1 1 d . . . . .
C32 C 0.6302(4) 0.3523(4) 0.50589(13) 0.0579(11) Uani 1 1 d D U . . .
H32 H 0.567429 0.313273 0.518492 0.070 Uiso 1 1 calc R U . A 1
C33 C 0.7383(11) 0.2783(12) 0.5059(5) 0.0603(13) Uani 0.347(10) 1 d D U P B 1
H33A H 0.717735 0.203443 0.493478 0.091 Uiso 0.347(10) 1 calc R U P B 1
H33B H 0.774925 0.269255 0.535818 0.091 Uiso 0.347(10) 1 calc R U P B 1
H33C H 0.790334 0.315770 0.488326 0.091 Uiso 0.347(10) 1 calc R U P B 1
C33' C 0.6891(8) 0.2452(6) 0.5222(3) 0.0606(13) Uani 0.653(10) 1 d D U P B 2
H33D H 0.651502 0.179615 0.507274 0.091 Uiso 0.653(10) 1 calc R U P B 2
H33E H 0.686722 0.238255 0.553634 0.091 Uiso 0.653(10) 1 calc R U P B 2
H33F H 0.767729 0.247866 0.516373 0.091 Uiso 0.653(10) 1 calc R U P B 2
C34 C 0.6077(5) 0.3714(5) 0.45770(14) 0.0749(16) Uani 1 1 d D . . . .
H34A H 0.554275 0.434217 0.451686 0.112 Uiso 1 1 calc R U . . .
H34B H 0.575838 0.302148 0.443499 0.112 Uiso 1 1 calc R U . . .
H34C H 0.678387 0.390251 0.446401 0.112 Uiso 1 1 calc R U . . .
C35 C 0.7651(4) 0.7567(4) 0.54925(13) 0.0500(11) Uani 1 1 d . . . . .
H35 H 0.824020 0.769630 0.574659 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6615(5) 0.8282(4) 0.55566(18) 0.0731(15) Uani 1 1 d . . . . .
H36A H 0.682910 0.908551 0.558354 0.110 Uiso 1 1 calc R U . . .
H36B H 0.631470 0.803567 0.582177 0.110 Uiso 1 1 calc R U . . .
H36C H 0.603835 0.818282 0.530540 0.110 Uiso 1 1 calc R U . . .
C37 C 0.8133(6) 0.7921(5) 0.50762(15) 0.0843(19) Uani 1 1 d . . . . .
H37A H 0.755697 0.781882 0.482482 0.126 Uiso 1 1 calc R U . . .
H37B H 0.878865 0.744798 0.503976 0.126 Uiso 1 1 calc R U . . .
H37C H 0.835995 0.872092 0.509782 0.126 Uiso 1 1 calc R U . . .
C38 C 0.4460(3) 0.3127(3) 0.59405(12) 0.0323(8) Uani 1 1 d D U . . .
H38A H 0.384110 0.367899 0.595480 0.039 Uiso 1 1 calc R U . C 1
H38B H 0.452309 0.297273 0.563003 0.039 Uiso 1 1 calc R U . C 1
C39 C 0.4182(4) 0.1982(3) 0.61759(15) 0.0433(18) Uani 0.732(10) 1 d DG U P D 1
C40 C 0.4402(4) 0.0939(3) 0.59933(15) 0.064(2) Uani 0.732(10) 1 d DG . P D 1
H40 H 0.470102 0.091052 0.572311 0.076 Uiso 0.732(10) 1 calc R U P D 1
C41 C 0.4185(5) -0.0063(2) 0.6206(2) 0.072(2) Uani 0.732(10) 1 d DG U P D 1
H41 H 0.433597 -0.077589 0.608119 0.087 Uiso 0.732(10) 1 calc R U P D 1
C42 C 0.3748(5) -0.0021(3) 0.6601(2) 0.087(3) Uani 0.732(10) 1 d DG U P D 1
H42 H 0.360013 -0.070613 0.674665 0.105 Uiso 0.732(10) 1 calc R U P D 1
C43 C 0.3528(4) 0.1022(4) 0.67839(15) 0.068(2) Uani 0.732(10) 1 d DG . P D 1
H43 H 0.322933 0.105005 0.705405 0.082 Uiso 0.732(10) 1 calc R U P D 1
C44 C 0.3745(4) 0.2023(3) 0.65712(15) 0.0530(18) Uani 0.732(10) 1 d DG . P D 1
H44 H 0.359437 0.273648 0.669598 0.064 Uiso 0.732(10) 1 calc R U P D 1
C39A C 0.423(2) 0.1849(7) 0.6065(8) 0.101(8) Uani 0.268(10) 1 d DG U P D 2
C40A C 0.4445(18) 0.1073(16) 0.5748(6) 0.102(7) Uani 0.268(10) 1 d DG . P D 2
H40A H 0.467841 0.133362 0.548280 0.123 Uiso 0.268(10) 1 calc R U P D 2
C41A C 0.4323(16) -0.0085(13) 0.5819(7) 0.105(7) Uani 0.268(10) 1 d DG . P D 2
H41A H 0.447338 -0.061539 0.560175 0.126 Uiso 0.268(10) 1 calc R U P D 2
C42A C 0.398(2) -0.0466(6) 0.6207(9) 0.135(9) Uani 0.268(10) 1 d DG U P D 2
H42A H 0.389831 -0.125731 0.625484 0.162 Uiso 0.268(10) 1 calc R U P D 2
C43A C 0.376(2) 0.0310(15) 0.6524(7) 0.132(12) Uani 0.268(10) 1 d DG . P D 2
H43A H 0.352826 0.004979 0.678898 0.158 Uiso 0.268(10) 1 calc R U P D 2
C44A C 0.388(2) 0.1468(12) 0.6453(7) 0.113(8) Uani 0.268(10) 1 d DG . P D 2
H44A H 0.373328 0.199882 0.667003 0.136 Uiso 0.268(10) 1 calc R U P D 2
O1S O 0.9633(4) 0.9138(4) 0.61712(15) 0.1029(9) Uani 1 1 d . U . . .
C1S C 1.0712(6) 0.8969(6) 0.6072(2) 0.1055(10) Uani 1 1 d . U . . .
H1SA H 1.076850 0.822250 0.592813 0.127 Uiso 1 1 calc R U . . .
H1SB H 1.125623 0.898326 0.634032 0.127 Uiso 1 1 calc R U . . .
C2S C 1.0966(6) 0.9924(6) 0.5767(2) 0.1062(10) Uani 1 1 d . U . . .
H2SA H 1.161302 1.038078 0.590068 0.127 Uiso 1 1 calc R U . . .
H2SB H 1.115174 0.960868 0.548794 0.127 Uiso 1 1 calc R U . . .
C3S C 0.9965(6) 1.0618(7) 0.5694(2) 0.1053(10) Uani 1 1 d . U . . .
H3SA H 0.955551 1.048073 0.540095 0.126 Uiso 1 1 calc R U . . .
H3SB H 1.015674 1.143506 0.572360 0.126 Uiso 1 1 calc R U . . .
C4S C 0.9291(6) 1.0260(6) 0.6033(2) 0.1037(10) Uani 1 1 d . U . . .
H4SA H 0.940680 1.079113 0.628281 0.124 Uiso 1 1 calc R U . . .
H4SB H 0.848171 1.026331 0.591739 0.124 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 C38 2.130(3) . ?
Fe1 N1 2.214(3) . ?
Fe1 N3 2.219(3) . ?
Fe1 C2 2.295(4) . ?
Fe1 C3 2.340(4) . ?
Fe1 C1 2.382(3) . ?
Fe1 C4 2.465(4) . ?
Fe1 C5 2.490(4) . ?
N1 C20 1.339(4) . ?
N1 N2 1.380(4) . ?
N2 C22 1.358(4) . ?
N2 C19 1.452(4) . ?
N3 C29 1.343(4) . ?
N3 N4 1.370(4) . ?
N4 C31 1.364(4) . ?
N4 C19 1.459(4) . ?
C1 C5 1.423(6) . ?
C1 C2 1.424(5) . ?
C1 C6 1.527(5) . ?
C2 C3 1.410(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C13 1.548(5) . ?
C6 C7 1.563(4) . ?
C6 C19 1.590(4) . ?
C7 C8 1.386(5) . ?
C7 C12 1.389(5) . ?
C8 C9 1.397(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.374(6) . ?
C13 C14 1.411(6) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.351(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C20 C21 1.394(5) . ?
C20 C23 1.507(5) . ?
C21 C22 1.367(5) . ?
C21 H21 0.9500 . ?
C22 C26 1.507(5) . ?
C23 C25 1.518(6) . ?
C23 C24 1.531(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.527(5) . ?
C26 C28 1.535(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.391(5) . ?
C29 C32 1.508(5) . ?
C30 C31 1.373(5) . ?
C30 H30 0.9500 . ?
C31 C35 1.500(5) . ?
C32 C34 1.499(5) . ?
C32 C33' 1.501(7) . ?
C32 C33 1.561(9) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.531(7) . ?
C35 C37 1.533(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39A 1.585(5) . ?
C38 C39 1.586(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
O1S C1S 1.379(8) . ?
O1S C4S 1.431(8) . ?
C1S C2S 1.522(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.444(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.462(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

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
C38 Fe1 N1 111.77(12) . . ?
C38 Fe1 N3 108.06(13) . . ?
N1 Fe1 N3 82.24(10) . . ?
C38 Fe1 C2 128.91(13) . . ?
N1 Fe1 C2 119.00(12) . . ?
N3 Fe1 C2 84.68(14) . . ?
C38 Fe1 C3 103.98(14) . . ?
N1 Fe1 C3 130.34(15) . . ?
N3 Fe1 C3 118.24(16) . . ?
C2 Fe1 C3 35.40(16) . . ?
C38 Fe1 C1 161.94(13) . . ?
N1 Fe1 C1 83.79(11) . . ?
N3 Fe1 C1 82.32(12) . . ?
C2 Fe1 C1 35.38(12) . . ?
C3 Fe1 C1 58.00(13) . . ?
C38 Fe1 C4 109.93(15) . . ?
N1 Fe1 C4 100.15(15) . . ?
N3 Fe1 C4 137.68(13) . . ?
C2 Fe1 C4 56.96(17) . . ?
C3 Fe1 C4 33.53(17) . . ?
C1 Fe1 C4 56.34(14) . . ?
C38 Fe1 C5 139.19(14) . . ?
N1 Fe1 C5 74.48(12) . . ?
N3 Fe1 C5 112.75(12) . . ?
C2 Fe1 C5 56.98(15) . . ?
C3 Fe1 C5 56.01(16) . . ?
C1 Fe1 C5 33.88(13) . . ?
C4 Fe1 C5 32.99(14) . . ?
C20 N1 N2 104.9(3) . . ?
C20 N1 Fe1 133.2(2) . . ?
N2 N1 Fe1 117.2(2) . . ?
C22 N2 N1 111.7(3) . . ?
C22 N2 C19 130.0(3) . . ?
N1 N2 C19 117.9(2) . . ?
C29 N3 N4 105.1(3) . . ?
C29 N3 Fe1 132.9(2) . . ?
N4 N3 Fe1 113.9(2) . . ?
C31 N4 N3 111.9(3) . . ?
C31 N4 C19 128.0(3) . . ?
N3 N4 C19 119.8(3) . . ?
C5 C1 C2 107.0(4) . . ?
C5 C1 C6 126.5(3) . . ?
C2 C1 C6 126.3(4) . . ?
C5 C1 Fe1 77.2(2) . . ?
C2 C1 Fe1 68.99(19) . . ?
C6 C1 Fe1 114.8(2) . . ?
C3 C2 C1 107.8(4) . . ?
C3 C2 Fe1 74.0(2) . . ?
C1 C2 Fe1 75.6(2) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 116.4 . . ?
C4 C3 C2 108.6(4) . . ?
C4 C3 Fe1 78.2(2) . . ?
C2 C3 Fe1 70.6(2) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 117.4 . . ?
C3 C4 C5 108.6(4) . . ?
C3 C4 Fe1 68.3(2) . . ?
C5 C4 Fe1 74.5(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 123.1 . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 Fe1 72.5(2) . . ?
C1 C5 Fe1 68.9(2) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 124.1 . . ?
C1 C6 C13 110.5(3) . . ?
C1 C6 C7 113.2(3) . . ?
C13 C6 C7 102.0(3) . . ?
C1 C6 C19 110.6(3) . . ?
C13 C6 C19 113.4(3) . . ?
C7 C6 C19 106.8(3) . . ?
C8 C7 C12 118.0(3) . . ?
C8 C7 C6 121.8(3) . . ?
C12 C7 C6 119.6(3) . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C18 C13 C14 118.1(4) . . ?
C18 C13 C6 125.7(4) . . ?
C14 C13 C6 115.9(4) . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.3(5) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N2 C19 N4 108.0(3) . . ?
N2 C19 C6 114.0(3) . . ?
N4 C19 C6 114.6(3) . . ?
N2 C19 H19 106.5 . . ?
N4 C19 H19 106.5 . . ?
C6 C19 H19 106.5 . . ?
N1 C20 C21 110.1(3) . . ?
N1 C20 C23 121.3(3) . . ?
C21 C20 C23 128.5(3) . . ?
C22 C21 C20 107.4(3) . . ?
C22 C21 H21 126.3 . . ?
C20 C21 H21 126.3 . . ?
N2 C22 C21 105.9(3) . . ?
N2 C22 C26 125.6(3) . . ?
C21 C22 C26 128.6(3) . . ?
C20 C23 C25 112.2(3) . . ?
C20 C23 C24 109.8(4) . . ?
C25 C23 C24 109.8(4) . . ?
C20 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 110.2(3) . . ?
C22 C26 C28 110.4(3) . . ?
C27 C26 C28 110.4(3) . . ?
C22 C26 H26 108.6 . . ?
C27 C26 H26 108.6 . . ?
C28 C26 H26 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 110.1(3) . . ?
N3 C29 C32 120.8(3) . . ?
C30 C29 C32 129.1(3) . . ?
C31 C30 C29 107.5(3) . . ?
C31 C30 H30 126.3 . . ?
C29 C30 H30 126.3 . . ?
N4 C31 C30 105.4(3) . . ?
N4 C31 C35 123.7(3) . . ?
C30 C31 C35 130.7(3) . . ?
C34 C32 C33' 118.6(5) . . ?
C34 C32 C29 111.9(4) . . ?
C33' C32 C29 114.8(4) . . ?
C34 C32 C33 97.4(7) . . ?
C29 C32 C33 104.0(6) . . ?
C34 C32 H32 114.0 . . ?
C29 C32 H32 114.0 . . ?
C33 C32 H32 114.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33' H33D 109.5 . . ?
C32 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 109.8(4) . . ?
C31 C35 C37 110.6(4) . . ?
C36 C35 C37 110.8(4) . . ?
C31 C35 H35 108.5 . . ?
C36 C35 H35 108.5 . . ?
C37 C35 H35 108.5 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39A C38 Fe1 115.3(10) . . ?
C39 C38 Fe1 110.0(3) . . ?
C39 C38 H38A 109.7 . . ?
Fe1 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
Fe1 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 C38 120.1(3) . . ?
C44 C39 C38 119.9(3) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A C38 113.3(15) . . ?
C44A C39A C38 126.6(15) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
C1S O1S C4S 107.9(5) . . ?
O1S C1S C2S 107.3(6) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.5 . . ?
C3S C2S C1S 106.7(6) . . ?
C3S C2S H2SA 110.4 . . ?
C1S C2S H2SA 110.4 . . ?
C3S C2S H2SB 110.4 . . ?
C1S C2S H2SB 110.4 . . ?
H2SA C2S H2SB 108.6 . . ?
C2S C3S C4S 104.3(6) . . ?
C2S C3S H3SA 110.9 . . ?
C4S C3S H3SA 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
O1S C4S C3S 108.5(6) . . ?
O1S C4S H4SA 110.0 . . ?
C3S C4S H4SA 110.0 . . ?
O1S C4S H4SB 110.0 . . ?
C3S C4S H4SB 110.0 . . ?
H4SA C4S H4SB 108.4 . . ?

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
C20 N1 N2 C22 -0.3(3) . . . . ?
Fe1 N1 N2 C22 -159.1(2) . . . . ?
C20 N1 N2 C19 -174.1(3) . . . . ?
Fe1 N1 N2 C19 27.1(3) . . . . ?
C29 N3 N4 C31 2.2(4) . . . . ?
Fe1 N3 N4 C31 -150.7(2) . . . . ?
C29 N3 N4 C19 -172.2(3) . . . . ?
Fe1 N3 N4 C19 34.9(3) . . . . ?
C5 C1 C2 C3 0.9(4) . . . . ?
C6 C1 C2 C3 -173.6(3) . . . . ?
Fe1 C1 C2 C3 -67.6(2) . . . . ?
C5 C1 C2 Fe1 68.6(2) . . . . ?
C6 C1 C2 Fe1 -106.0(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
Fe1 C2 C3 C4 -69.6(3) . . . . ?
C1 C2 C3 Fe1 68.7(2) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
Fe1 C3 C4 C5 -64.0(3) . . . . ?
C2 C3 C4 Fe1 64.6(3) . . . . ?
C3 C4 C5 C1 0.0(4) . . . . ?
Fe1 C4 C5 C1 -60.1(2) . . . . ?
C3 C4 C5 Fe1 60.1(3) . . . . ?
C2 C1 C5 C4 -0.6(4) . . . . ?
C6 C1 C5 C4 173.9(3) . . . . ?
Fe1 C1 C5 C4 62.4(3) . . . . ?
C2 C1 C5 Fe1 -63.0(2) . . . . ?
C6 C1 C5 Fe1 111.5(3) . . . . ?
C5 C1 C6 C13 163.7(3) . . . . ?
C2 C1 C6 C13 -22.8(4) . . . . ?
Fe1 C1 C6 C13 -104.1(3) . . . . ?
C5 C1 C6 C7 50.0(4) . . . . ?
C2 C1 C6 C7 -136.5(3) . . . . ?
Fe1 C1 C6 C7 142.2(2) . . . . ?
C5 C1 C6 C19 -69.8(4) . . . . ?
C2 C1 C6 C19 103.7(4) . . . . ?
Fe1 C1 C6 C19 22.4(3) . . . . ?
C1 C6 C7 C8 10.3(5) . . . . ?
C13 C6 C7 C8 -108.5(4) . . . . ?
C19 C6 C7 C8 132.3(3) . . . . ?
C1 C6 C7 C12 -179.1(3) . . . . ?
C13 C6 C7 C12 62.2(4) . . . . ?
C19 C6 C7 C12 -57.1(4) . . . . ?
C12 C7 C8 C9 1.3(6) . . . . ?
C6 C7 C8 C9 172.1(3) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C7 2.0(6) . . . . ?
C8 C7 C12 C11 -2.3(5) . . . . ?
C6 C7 C12 C11 -173.3(3) . . . . ?
C1 C6 C13 C18 134.3(4) . . . . ?
C7 C6 C13 C18 -105.1(4) . . . . ?
C19 C6 C13 C18 9.4(5) . . . . ?
C1 C6 C13 C14 -52.1(4) . . . . ?
C7 C6 C13 C14 68.5(4) . . . . ?
C19 C6 C13 C14 -177.0(3) . . . . ?
C18 C13 C14 C15 -0.3(6) . . . . ?
C6 C13 C14 C15 -174.4(4) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C17 1.3(8) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C14 C13 C18 C17 1.0(6) . . . . ?
C6 C13 C18 C17 174.4(4) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C22 N2 C19 N4 -129.4(3) . . . . ?
N1 N2 C19 N4 43.0(3) . . . . ?
C22 N2 C19 C6 102.0(4) . . . . ?
N1 N2 C19 C6 -85.6(3) . . . . ?
C31 N4 C19 N2 102.6(4) . . . . ?
N3 N4 C19 N2 -84.0(3) . . . . ?
C31 N4 C19 C6 -129.1(4) . . . . ?
N3 N4 C19 C6 44.2(4) . . . . ?
C1 C6 C19 N2 49.1(4) . . . . ?
C13 C6 C19 N2 173.9(3) . . . . ?
C7 C6 C19 N2 -74.5(3) . . . . ?
C1 C6 C19 N4 -76.1(4) . . . . ?
C13 C6 C19 N4 48.7(4) . . . . ?
C7 C6 C19 N4 160.3(3) . . . . ?
N2 N1 C20 C21 -0.1(4) . . . . ?
Fe1 N1 C20 C21 153.8(3) . . . . ?
N2 N1 C20 C23 -178.6(3) . . . . ?
Fe1 N1 C20 C23 -24.7(5) . . . . ?
N1 C20 C21 C22 0.5(4) . . . . ?
C23 C20 C21 C22 178.8(4) . . . . ?
N1 N2 C22 C21 0.6(4) . . . . ?
C19 N2 C22 C21 173.4(3) . . . . ?
N1 N2 C22 C26 -179.9(3) . . . . ?
C19 N2 C22 C26 -7.1(5) . . . . ?
C20 C21 C22 N2 -0.6(4) . . . . ?
C20 C21 C22 C26 179.9(3) . . . . ?
N1 C20 C23 C25 -133.4(4) . . . . ?
C21 C20 C23 C25 48.5(6) . . . . ?
N1 C20 C23 C24 104.2(4) . . . . ?
C21 C20 C23 C24 -74.0(5) . . . . ?
N2 C22 C26 C27 -108.8(4) . . . . ?
C21 C22 C26 C27 70.5(5) . . . . ?
N2 C22 C26 C28 129.0(4) . . . . ?
C21 C22 C26 C28 -51.7(5) . . . . ?
N4 N3 C29 C30 -1.6(4) . . . . ?
Fe1 N3 C29 C30 143.7(3) . . . . ?
N4 N3 C29 C32 177.7(4) . . . . ?
Fe1 N3 C29 C32 -37.0(5) . . . . ?
N3 C29 C30 C31 0.5(5) . . . . ?
C32 C29 C30 C31 -178.7(4) . . . . ?
N3 N4 C31 C30 -1.8(4) . . . . ?
C19 N4 C31 C30 171.9(3) . . . . ?
N3 N4 C31 C35 173.9(4) . . . . ?
C19 N4 C31 C35 -12.3(6) . . . . ?
C29 C30 C31 N4 0.8(5) . . . . ?
C29 C30 C31 C35 -174.6(4) . . . . ?
N3 C29 C32 C34 175.5(4) . . . . ?
C30 C29 C32 C34 -5.3(7) . . . . ?
N3 C29 C32 C33' -45.5(7) . . . . ?
C30 C29 C32 C33' 133.6(6) . . . . ?
N3 C29 C32 C33 -80.4(8) . . . . ?
C30 C29 C32 C33 98.7(8) . . . . ?
N4 C31 C35 C36 -82.7(5) . . . . ?
C30 C31 C35 C36 91.9(6) . . . . ?
N4 C31 C35 C37 154.7(4) . . . . ?
C30 C31 C35 C37 -30.7(7) . . . . ?
Fe1 C38 C39 C40 -100.9(3) . . . . ?
Fe1 C38 C39 C44 77.5(3) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C41 178.3(4) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C38 C39 C44 C43 -178.3(4) . . . . ?
Fe1 C38 C39A C40A -101.8(11) . . . . ?
Fe1 C38 C39A C44A 75.3(17) . . . . ?
C44A C39A C40A C41A 0.0 . . . . ?
C38 C39A C40A C41A 177(2) . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C39A 0.0 . . . . ?
C40A C39A C44A C43A 0.0 . . . . ?
C38 C39A C44A C43A -177(2) . . . . ?
C4S O1S C1S C2S -13.0(8) . . . . ?
O1S C1S C2S C3S -1.2(9) . . . . ?
C1S C2S C3S C4S 14.4(9) . . . . ?
C1S O1S C4S C3S 22.9(8) . . . . ?
C2S C3S C4S O1S -22.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C35 H35 O1S 1.00 2.61 3.494(6) 146.8 . yes

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_n10119
_database_code_depnum_ccdc_archive 'CCDC 2132879'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri, Saint Louis
United States of America
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-22 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         'C37 H45 Cl Fe N4, C4 H10 O'
_chemical_formula_sum            'C41 H55 Cl Fe N4 O'
_chemical_formula_weight         711.19

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.8764(3)
_cell_length_b                   20.9524(7)
_cell_length_c                   18.1496(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.712(2)
_cell_angle_gamma                90
_cell_volume                     3663.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      74.55

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    4.253
_shelx_estimated_absorpt_T_min   0.350
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1858
_exptl_absorpt_correction_T_max  0.4709
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            38167
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         74.575
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7458
_reflns_number_gt                5917
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+1.3555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7458
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.14754(4) 0.63267(2) 0.67997(3) 0.01735(15) Uani 1 1 d . . . . .
Cl1 Cl -0.04044(6) 0.61079(4) 0.73044(5) 0.02592(19) Uani 1 1 d . . . . .
N1 N 0.3002(2) 0.67993(12) 0.76783(14) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.4350(2) 0.68225(12) 0.75981(13) 0.0146(5) Uani 1 1 d . . . . .
N3 N 0.3001(2) 0.55873(12) 0.70375(14) 0.0169(5) Uani 1 1 d . . . . .
N4 N 0.4382(2) 0.57491(12) 0.71745(14) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.2788(3) 0.66955(15) 0.59502(16) 0.0161(6) Uani 1 1 d . . . . .
C2 C 0.1935(3) 0.62064(16) 0.55414(18) 0.0204(6) Uani 1 1 d . . . . .
H2 H 0.225592 0.582151 0.536203 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0533(3) 0.63909(17) 0.54487(18) 0.0246(7) Uani 1 1 d . . . . .
H3 H -0.024838 0.614965 0.519935 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0488(3) 0.69895(17) 0.57860(18) 0.0241(7) Uani 1 1 d . . . . .
H4 H -0.032722 0.722445 0.580249 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1874(3) 0.71849(15) 0.60995(17) 0.0193(6) Uani 1 1 d . . . . .
H5 H 0.214586 0.757256 0.636205 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4372(2) 0.66533(14) 0.62042(16) 0.0144(5) Uani 1 1 d . . . . .
C7 C 0.4805(3) 0.64033(14) 0.70562(16) 0.0140(5) Uani 1 1 d . . . . .
H7 H 0.584272 0.640606 0.719296 0.017 Uiso 1 1 calc R U . . .
C8 C 0.2934(3) 0.71709(15) 0.82598(17) 0.0186(6) Uani 1 1 d . . . . .
C9 C 0.4237(3) 0.74316(15) 0.85722(17) 0.0195(6) Uani 1 1 d . . . . .
H9 H 0.446245 0.771172 0.899300 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5130(3) 0.72016(14) 0.81485(17) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.1595(3) 0.72766(17) 0.85085(19) 0.0237(7) Uani 1 1 d . . . . .
H11 H 0.107306 0.686405 0.845316 0.028 Uiso 1 1 calc R U . . .
C12 C 0.0712(3) 0.7768(2) 0.8003(2) 0.0343(8) Uani 1 1 d . . . . .
H12A H 0.117894 0.818307 0.807160 0.051 Uiso 1 1 calc R U . . .
H12B H -0.019355 0.780213 0.813809 0.051 Uiso 1 1 calc R U . . .
H12C H 0.057990 0.763487 0.747465 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1867(3) 0.7475(2) 0.9336(2) 0.0301(8) Uani 1 1 d . . . . .
H13A H 0.244543 0.715213 0.964677 0.045 Uiso 1 1 calc R U . . .
H13B H 0.098260 0.751352 0.949267 0.045 Uiso 1 1 calc R U . . .
H13C H 0.234889 0.788692 0.940006 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6647(3) 0.73541(14) 0.82465(17) 0.0167(6) Uani 1 1 d . . . . .
H14 H 0.702881 0.711924 0.785759 0.020 Uiso 1 1 calc R U . . .
C15 C 0.7438(3) 0.71540(16) 0.90383(18) 0.0236(7) Uani 1 1 d . . . . .
H15A H 0.705484 0.737903 0.941966 0.035 Uiso 1 1 calc R U . . .
H15B H 0.842233 0.726263 0.910124 0.035 Uiso 1 1 calc R U . . .
H15C H 0.734314 0.669255 0.909922 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6799(3) 0.80722(15) 0.81406(19) 0.0212(6) Uani 1 1 d . . . . .
H16A H 0.627733 0.819680 0.763746 0.032 Uiso 1 1 calc R U . . .
H16B H 0.778191 0.817771 0.819061 0.032 Uiso 1 1 calc R U . . .
H16C H 0.643591 0.830249 0.852565 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2949(3) 0.49788(14) 0.72454(16) 0.0174(6) Uani 1 1 d . . . . .
C18 C 0.4292(3) 0.47467(15) 0.75173(18) 0.0194(6) Uani 1 1 d . . . . .
H18 H 0.454081 0.432725 0.769582 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5186(3) 0.52428(14) 0.74766(16) 0.0158(6) Uani 1 1 d . . . . .
C20 C 0.1559(3) 0.46516(15) 0.71820(19) 0.0219(6) Uani 1 1 d . . . . .
H20 H 0.093193 0.495884 0.736564 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0887(3) 0.4487(2) 0.6365(2) 0.0352(9) Uani 1 1 d . . . . .
H21A H 0.080424 0.487474 0.605572 0.053 Uiso 1 1 calc R U . . .
H21B H -0.003733 0.430698 0.634006 0.053 Uiso 1 1 calc R U . . .
H21C H 0.146295 0.417438 0.617359 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1685(3) 0.40600(17) 0.7681(2) 0.0284(7) Uani 1 1 d . . . . .
H22A H 0.223563 0.373549 0.749085 0.043 Uiso 1 1 calc R U . . .
H22B H 0.075758 0.389038 0.767430 0.043 Uiso 1 1 calc R U . . .
H22C H 0.214297 0.417386 0.820014 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6740(3) 0.52609(14) 0.77738(17) 0.0173(6) Uani 1 1 d . . . . .
H23 H 0.710822 0.566347 0.759528 0.021 Uiso 1 1 calc R U . . .
C24 C 0.7433(3) 0.46925(16) 0.7474(2) 0.0246(7) Uani 1 1 d . . . . .
H24A H 0.708747 0.429416 0.764850 0.037 Uiso 1 1 calc R U . . .
H24B H 0.844067 0.471787 0.766146 0.037 Uiso 1 1 calc R U . . .
H24C H 0.721314 0.470159 0.692072 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7072(3) 0.52629(17) 0.86368(19) 0.0253(7) Uani 1 1 d . . . . .
H25A H 0.661860 0.562900 0.881690 0.038 Uiso 1 1 calc R U . . .
H25B H 0.807878 0.529403 0.882695 0.038 Uiso 1 1 calc R U . . .
H25C H 0.673252 0.486706 0.882005 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5139(3) 0.72981(14) 0.61743(16) 0.0158(6) Uani 1 1 d . . . . .
C27 C 0.4468(3) 0.78537(15) 0.58656(17) 0.0189(6) Uani 1 1 d . . . . .
H27 H 0.348515 0.785670 0.570672 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5213(3) 0.84047(16) 0.57860(19) 0.0244(7) Uani 1 1 d . . . . .
H28 H 0.473205 0.877511 0.556753 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6646(3) 0.84201(16) 0.60207(18) 0.0242(7) Uani 1 1 d . . . . .
H29 H 0.714811 0.879947 0.597593 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7335(3) 0.78667(16) 0.63242(18) 0.0212(6) Uani 1 1 d . . . . .
H30 H 0.831768 0.786810 0.648482 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6597(3) 0.73137(15) 0.63938(16) 0.0183(6) Uani 1 1 d . . . . .
H31 H 0.708573 0.693927 0.659310 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4971(3) 0.62161(14) 0.56684(17) 0.0156(6) Uani 1 1 d . . . . .
C33 C 0.4448(3) 0.62825(14) 0.48887(17) 0.0182(6) Uani 1 1 d . . . . .
H33 H 0.369036 0.656244 0.470981 0.022 Uiso 1 1 calc R U . . .
C34 C 0.5023(3) 0.59443(16) 0.43748(17) 0.0202(6) Uani 1 1 d . . . . .
H34 H 0.464705 0.599190 0.384911 0.024 Uiso 1 1 calc R U . . .
C35 C 0.6143(3) 0.55369(16) 0.46196(18) 0.0206(6) Uani 1 1 d . . . . .
H35 H 0.652669 0.530213 0.426666 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6688(3) 0.54798(15) 0.53869(19) 0.0227(6) Uani 1 1 d . . . . .
H36 H 0.746069 0.520774 0.556393 0.027 Uiso 1 1 calc R U . . .
C37 C 0.6110(3) 0.58189(15) 0.59000(17) 0.0190(6) Uani 1 1 d . . . . .
H37 H 0.650645 0.577768 0.642437 0.023 Uiso 1 1 calc R U . . .
O1S O 0.8319(2) 0.92314(12) 0.48035(14) 0.0301(5) Uani 1 1 d . . . . .
C1S C 0.7517(4) 0.9510(2) 0.4143(2) 0.0349(8) Uani 1 1 d . . . . .
H1SA H 0.745217 0.921232 0.371293 0.042 Uiso 1 1 calc R U . . .
H1SB H 0.797220 0.990652 0.402401 0.042 Uiso 1 1 calc R U . . .
C2S C 0.6107(4) 0.9660(3) 0.4249(2) 0.0459(11) Uani 1 1 d . . . . .
H2SA H 0.557253 0.986905 0.379401 0.069 Uiso 1 1 calc R U . . .
H2SB H 0.617563 0.994502 0.468311 0.069 Uiso 1 1 calc R U . . .
H2SC H 0.564049 0.926388 0.433890 0.069 Uiso 1 1 calc R U . . .
C3S C 0.9685(4) 0.9097(2) 0.4747(2) 0.0359(8) Uani 1 1 d . . . . .
H3S1 H 1.016391 0.949810 0.466686 0.043 Uiso 1 1 calc R U . . .
H3S2 H 0.967477 0.881355 0.430925 0.043 Uiso 1 1 calc R U . . .
C4S C 1.0439(4) 0.8781(2) 0.5453(3) 0.0487(11) Uani 1 1 d . . . . .
H4SA H 1.140806 0.871101 0.542636 0.073 Uiso 1 1 calc R U . . .
H4SB H 0.999962 0.837058 0.551080 0.073 Uiso 1 1 calc R U . . .
H4SC H 1.040579 0.905474 0.588682 0.073 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 N3 2.138(2) . ?
Fe1 N1 2.177(2) . ?
Fe1 C5 2.286(3) . ?
Fe1 Cl1 2.2901(8) . ?
Fe1 C4 2.340(3) . ?
Fe1 C1 2.352(3) . ?
Fe1 C3 2.427(3) . ?
Fe1 C2 2.437(3) . ?
N1 C8 1.325(4) . ?
N1 N2 1.372(3) . ?
N2 C10 1.372(4) . ?
N2 C7 1.461(4) . ?
N3 C17 1.334(4) . ?
N3 N4 1.374(3) . ?
N4 C19 1.366(4) . ?
N4 C7 1.462(4) . ?
C1 C2 1.427(4) . ?
C1 C5 1.431(4) . ?
C1 C6 1.534(3) . ?
C2 C3 1.411(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C32 1.545(4) . ?
C6 C26 1.555(4) . ?
C6 C7 1.599(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.398(4) . ?
C8 C11 1.505(4) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.503(3) . ?
C11 C12 1.519(5) . ?
C11 C13 1.524(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.528(4) . ?
C14 C15 1.535(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.397(4) . ?
C17 C20 1.516(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.512(3) . ?
C20 C22 1.524(5) . ?
C20 C21 1.525(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.528(4) . ?
C23 C24 1.532(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.395(4) . ?
C26 C31 1.407(4) . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.388(4) . ?
C32 C33 1.403(4) . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
O1S C3S 1.404(4) . ?
O1S C1S 1.410(4) . ?
C1S C2S 1.481(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.489(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
N3 Fe1 N1 80.68(9) . . ?
N3 Fe1 C5 118.84(10) . . ?
N1 Fe1 C5 82.72(10) . . ?
N3 Fe1 Cl1 111.82(7) . . ?
N1 Fe1 Cl1 106.84(7) . . ?
C5 Fe1 Cl1 129.34(7) . . ?
N3 Fe1 C4 137.91(11) . . ?
N1 Fe1 C4 114.06(11) . . ?
C5 Fe1 C4 35.78(10) . . ?
Cl1 Fe1 C4 101.49(8) . . ?
N3 Fe1 C1 84.54(10) . . ?
N1 Fe1 C1 86.46(9) . . ?
C5 Fe1 C1 35.89(10) . . ?
Cl1 Fe1 C1 160.05(7) . . ?
C4 Fe1 C1 58.93(10) . . ?
N3 Fe1 C3 109.91(11) . . ?
N1 Fe1 C3 139.87(10) . . ?
C5 Fe1 C3 57.95(11) . . ?
Cl1 Fe1 C3 104.53(8) . . ?
C4 Fe1 C3 34.11(12) . . ?
C1 Fe1 C3 57.57(9) . . ?
N3 Fe1 C2 81.14(10) . . ?
N1 Fe1 C2 119.46(9) . . ?
C5 Fe1 C2 58.00(11) . . ?
Cl1 Fe1 C2 133.51(7) . . ?
C4 Fe1 C2 57.04(11) . . ?
C1 Fe1 C2 34.60(10) . . ?
C3 Fe1 C2 33.72(10) . . ?
C8 N1 N2 106.5(2) . . ?
C8 N1 Fe1 134.67(18) . . ?
N2 N1 Fe1 118.05(18) . . ?
C10 N2 N1 110.2(2) . . ?
C10 N2 C7 129.2(2) . . ?
N1 N2 C7 120.0(2) . . ?
C17 N3 N4 106.5(2) . . ?
C17 N3 Fe1 132.87(18) . . ?
N4 N3 Fe1 119.02(18) . . ?
C19 N4 N3 110.3(2) . . ?
C19 N4 C7 128.9(2) . . ?
N3 N4 C7 120.6(2) . . ?
C2 C1 C5 106.8(2) . . ?
C2 C1 C6 124.2(3) . . ?
C5 C1 C6 129.0(3) . . ?
C2 C1 Fe1 75.96(18) . . ?
C5 C1 Fe1 69.51(17) . . ?
C6 C1 Fe1 117.19(19) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 Fe1 72.75(19) . . ?
C1 C2 Fe1 69.44(17) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 123.6 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 69.52(18) . . ?
C2 C3 Fe1 73.52(18) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 122.8 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe1 76.37(19) . . ?
C5 C4 Fe1 70.03(17) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 119.5 . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 Fe1 74.19(19) . . ?
C1 C5 Fe1 74.60(18) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 117.3 . . ?
C1 C6 C32 110.6(2) . . ?
C1 C6 C26 114.3(2) . . ?
C32 C6 C26 103.7(2) . . ?
C1 C6 C7 110.3(2) . . ?
C32 C6 C7 110.9(2) . . ?
C26 C6 C7 106.8(2) . . ?
N2 C7 N4 108.9(2) . . ?
N2 C7 C6 113.4(2) . . ?
N4 C7 C6 115.1(2) . . ?
N2 C7 H7 106.2 . . ?
N4 C7 H7 106.2 . . ?
C6 C7 H7 106.2 . . ?
N1 C8 C9 110.5(2) . . ?
N1 C8 C11 121.8(3) . . ?
C9 C8 C11 127.7(3) . . ?
C10 C9 C8 106.4(3) . . ?
C10 C9 H9 126.8 . . ?
C8 C9 H9 126.8 . . ?
N2 C10 C9 106.4(2) . . ?
N2 C10 C14 126.4(3) . . ?
C9 C10 C14 127.1(3) . . ?
C8 C11 C12 110.1(3) . . ?
C8 C11 C13 111.1(2) . . ?
C12 C11 C13 111.3(3) . . ?
C8 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 108.5(2) . . ?
C10 C14 C15 110.0(2) . . ?
C16 C14 C15 110.0(2) . . ?
C10 C14 H14 109.4 . . ?
C16 C14 H14 109.4 . . ?
C15 C14 H14 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 109.9(2) . . ?
N3 C17 C20 120.1(2) . . ?
C18 C17 C20 130.0(3) . . ?
C19 C18 C17 106.8(3) . . ?
C19 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
N4 C19 C18 106.6(2) . . ?
N4 C19 C23 125.4(3) . . ?
C18 C19 C23 127.8(3) . . ?
C17 C20 C22 111.6(2) . . ?
C17 C20 C21 111.6(3) . . ?
C22 C20 C21 110.8(3) . . ?
C17 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 109.7(2) . . ?
C19 C23 C24 110.6(2) . . ?
C25 C23 C24 110.7(3) . . ?
C19 C23 H23 108.6 . . ?
C25 C23 H23 108.6 . . ?
C24 C23 H23 108.6 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 117.4(3) . . ?
C27 C26 C6 123.2(2) . . ?
C31 C26 C6 119.1(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C26 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C37 C32 C33 117.3(3) . . ?
C37 C32 C6 124.2(3) . . ?
C33 C32 C6 118.0(2) . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 121.9(3) . . ?
C32 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C3S O1S C1S 112.9(3) . . ?
O1S C1S C2S 110.2(3) . . ?
O1S C1S H1SA 109.6 . . ?
C2S C1S H1SA 109.6 . . ?
O1S C1S H1SB 109.6 . . ?
C2S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 109.4(3) . . ?
O1S C3S H3S1 109.8 . . ?
C4S C3S H3S1 109.8 . . ?
O1S C3S H3S2 109.8 . . ?
C4S C3S H3S2 109.8 . . ?
H3S1 C3S H3S2 108.2 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N2 C10 1.4(3) . . . . ?
Fe1 N1 N2 C10 172.63(19) . . . . ?
C8 N1 N2 C7 173.0(2) . . . . ?
Fe1 N1 N2 C7 -15.8(3) . . . . ?
C17 N3 N4 C19 -0.8(3) . . . . ?
Fe1 N3 N4 C19 166.45(19) . . . . ?
C17 N3 N4 C7 -175.8(3) . . . . ?
Fe1 N3 N4 C7 -8.5(3) . . . . ?
C5 C1 C2 C3 -0.4(4) . . . . ?
C6 C1 C2 C3 176.2(3) . . . . ?
Fe1 C1 C2 C3 62.7(2) . . . . ?
C5 C1 C2 Fe1 -63.1(2) . . . . ?
C6 C1 C2 Fe1 113.6(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
Fe1 C2 C3 C4 61.1(2) . . . . ?
C1 C2 C3 Fe1 -60.6(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
Fe1 C3 C4 C5 63.3(2) . . . . ?
C2 C3 C4 Fe1 -63.6(2) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
Fe1 C4 C5 C1 67.5(2) . . . . ?
C3 C4 C5 Fe1 -67.5(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
C6 C1 C5 C4 -176.2(3) . . . . ?
Fe1 C1 C5 C4 -67.2(2) . . . . ?
C2 C1 C5 Fe1 67.5(2) . . . . ?
C6 C1 C5 Fe1 -109.0(3) . . . . ?
C2 C1 C6 C32 27.6(4) . . . . ?
C5 C1 C6 C32 -156.5(3) . . . . ?
Fe1 C1 C6 C32 118.7(2) . . . . ?
C2 C1 C6 C26 144.1(3) . . . . ?
C5 C1 C6 C26 -40.0(4) . . . . ?
Fe1 C1 C6 C26 -124.8(2) . . . . ?
C2 C1 C6 C7 -95.5(3) . . . . ?
C5 C1 C6 C7 80.4(4) . . . . ?
Fe1 C1 C6 C7 -4.4(3) . . . . ?
C10 N2 C7 N4 119.7(3) . . . . ?
N1 N2 C7 N4 -50.1(3) . . . . ?
C10 N2 C7 C6 -110.7(3) . . . . ?
N1 N2 C7 C6 79.6(3) . . . . ?
C19 N4 C7 N2 -108.3(3) . . . . ?
N3 N4 C7 N2 65.7(3) . . . . ?
C19 N4 C7 C6 123.0(3) . . . . ?
N3 N4 C7 C6 -63.0(3) . . . . ?
C1 C6 C7 N2 -61.2(3) . . . . ?
C32 C6 C7 N2 176.0(2) . . . . ?
C26 C6 C7 N2 63.6(3) . . . . ?
C1 C6 C7 N4 65.3(3) . . . . ?
C32 C6 C7 N4 -57.6(3) . . . . ?
C26 C6 C7 N4 -169.9(2) . . . . ?
N2 N1 C8 C9 -1.0(3) . . . . ?
Fe1 N1 C8 C9 -170.0(2) . . . . ?
N2 N1 C8 C11 178.6(3) . . . . ?
Fe1 N1 C8 C11 9.5(5) . . . . ?
N1 C8 C9 C10 0.2(4) . . . . ?
C11 C8 C9 C10 -179.3(3) . . . . ?
N1 N2 C10 C9 -1.3(3) . . . . ?
C7 N2 C10 C9 -171.9(3) . . . . ?
N1 N2 C10 C14 -179.1(3) . . . . ?
C7 N2 C10 C14 10.3(5) . . . . ?
C8 C9 C10 N2 0.7(3) . . . . ?
C8 C9 C10 C14 178.5(3) . . . . ?
N1 C8 C11 C12 -79.8(4) . . . . ?
C9 C8 C11 C12 99.6(4) . . . . ?
N1 C8 C11 C13 156.4(3) . . . . ?
C9 C8 C11 C13 -24.1(5) . . . . ?
N2 C10 C14 C16 116.8(3) . . . . ?
C9 C10 C14 C16 -60.5(4) . . . . ?
N2 C10 C14 C15 -122.7(3) . . . . ?
C9 C10 C14 C15 59.9(4) . . . . ?
N4 N3 C17 C18 0.1(3) . . . . ?
Fe1 N3 C17 C18 -164.6(2) . . . . ?
N4 N3 C17 C20 178.8(3) . . . . ?
Fe1 N3 C17 C20 14.1(4) . . . . ?
N3 C17 C18 C19 0.6(4) . . . . ?
C20 C17 C18 C19 -177.9(3) . . . . ?
N3 N4 C19 C18 1.2(3) . . . . ?
C7 N4 C19 C18 175.6(3) . . . . ?
N3 N4 C19 C23 -173.4(3) . . . . ?
C7 N4 C19 C23 1.1(5) . . . . ?
C17 C18 C19 N4 -1.1(3) . . . . ?
C17 C18 C19 C23 173.3(3) . . . . ?
N3 C17 C20 C22 -160.4(3) . . . . ?
C18 C17 C20 C22 18.0(5) . . . . ?
N3 C17 C20 C21 75.0(4) . . . . ?
C18 C17 C20 C21 -106.6(4) . . . . ?
N4 C19 C23 C25 104.2(3) . . . . ?
C18 C19 C23 C25 -69.2(4) . . . . ?
N4 C19 C23 C24 -133.3(3) . . . . ?
C18 C19 C23 C24 53.3(4) . . . . ?
C1 C6 C26 C27 -6.8(4) . . . . ?
C32 C6 C26 C27 113.7(3) . . . . ?
C7 C6 C26 C27 -129.1(3) . . . . ?
C1 C6 C26 C31 -179.9(3) . . . . ?
C32 C6 C26 C31 -59.4(3) . . . . ?
C7 C6 C26 C31 57.8(3) . . . . ?
C31 C26 C27 C28 -0.7(5) . . . . ?
C6 C26 C27 C28 -173.9(3) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C26 -1.2(5) . . . . ?
C27 C26 C31 C30 1.7(5) . . . . ?
C6 C26 C31 C30 175.2(3) . . . . ?
C1 C6 C32 C37 -144.9(3) . . . . ?
C26 C6 C32 C37 92.2(3) . . . . ?
C7 C6 C32 C37 -22.2(4) . . . . ?
C1 C6 C32 C33 43.6(3) . . . . ?
C26 C6 C32 C33 -79.4(3) . . . . ?
C7 C6 C32 C33 166.3(2) . . . . ?
C37 C32 C33 C34 2.3(4) . . . . ?
C6 C32 C33 C34 174.4(3) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C33 C32 C37 C36 -2.3(4) . . . . ?
C6 C32 C37 C36 -173.9(3) . . . . ?
C35 C36 C37 C32 0.8(5) . . . . ?
C3S O1S C1S C2S -178.1(3) . . . . ?
C1S O1S C3S C4S -177.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 Cl1 1.00 2.77 3.574(3) 138.2 . yes
C20 H20 Cl1 1.00 2.74 3.648(3) 151.8 . yes
C23 H23 Cl1 1.00 2.78 3.589(3) 137.9 1_655 yes

_refine_diff_density_max         0.781
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_n17519_sq
_database_code_depnum_ccdc_archive 'CCDC 2132884'
loop_
_audit_author_name
_audit_author_address
'Nigam Rath'
;University of Missouri, Saint Louis
United States of America
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-02-22 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         'C68 H70 Fe N4 [+ solvent]'
_chemical_formula_sum            'C68 H70 Fe N4'
_chemical_formula_weight         999.13

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'
Fe Fe -1.1336 3.1974 '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 0.0311 0.0180 '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                   13.4458(3)
_cell_length_b                   13.7445(3)
_cell_length_c                   19.3806(5)
_cell_angle_alpha                70.2161(14)
_cell_angle_beta                 80.4435(18)
_cell_angle_gamma                61.8637(13)
_cell_volume                     2971.89(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      74.49

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    2.345
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_T_max  0.7153
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            62289
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         74.598
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12113
_reflns_number_gt                10217
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+1.3927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12113
_refine_ls_number_parameters     725
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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 0.49505(2) 0.67812(3) 0.70066(2) 0.01896(8) Uani 1 1 d . . . . .
N1 N 0.18202(13) 0.65175(14) 0.65228(9) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.18254(14) 0.56834(14) 0.71580(9) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.81500(13) 0.34794(14) 0.87887(8) 0.0218(3) Uani 1 1 d . . . . .
N4 N 0.71297(13) 0.37901(14) 0.91380(9) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.33418(15) 0.72637(16) 0.66988(10) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.39043(16) 0.78246(18) 0.61286(10) 0.0244(4) Uani 1 1 d . . . . .
H2 H 0.364857 0.863598 0.592712 0.029 Uiso 1 1 calc R U . . .
C3 C 0.49030(16) 0.69632(19) 0.59184(10) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.542809 0.709872 0.555343 0.032 Uiso 1 1 calc R U . . .
C4 C 0.49801(16) 0.58676(18) 0.63473(10) 0.0248(4) Uani 1 1 d . . . . .
H4 H 0.556442 0.513990 0.631886 0.030 Uiso 1 1 calc R U . . .
C5 C 0.40295(15) 0.60459(17) 0.68287(10) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.387646 0.545402 0.717884 0.026 Uiso 1 1 calc R U . . .
C6 C 0.64822(15) 0.59159(16) 0.75510(10) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.55493(15) 0.59950(17) 0.80542(10) 0.0214(4) Uani 1 1 d . . . . .
H7 H 0.545886 0.535747 0.839626 0.026 Uiso 1 1 calc R U . . .
C8 C 0.47875(16) 0.71758(17) 0.79576(10) 0.0237(4) Uani 1 1 d . . . . .
H8 H 0.410658 0.746223 0.822504 0.028 Uiso 1 1 calc R U . . .
C9 C 0.52170(16) 0.78573(17) 0.73922(11) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.487464 0.867771 0.721286 0.030 Uiso 1 1 calc R U . . .
C10 C 0.62535(15) 0.70881(17) 0.71432(11) 0.0223(4) Uani 1 1 d . . . . .
H10 H 0.672091 0.731388 0.676656 0.027 Uiso 1 1 calc R U . . .
C11 C 0.21270(15) 0.78945(16) 0.69690(10) 0.0202(4) Uani 1 1 d D . . . .
C12 C 0.18607(15) 0.91891(16) 0.67458(11) 0.0225(4) Uani 1 1 d . . . . .
C13 C 0.15353(17) 0.99430(18) 0.60368(12) 0.0285(4) Uani 1 1 d . . . . .
H13 H 0.139865 0.967999 0.568436 0.034 Uiso 1 1 calc DR U . . .
C14 C 0.14079(18) 1.10644(19) 0.58370(13) 0.0360(5) Uani 1 1 d . . . . .
H14 H 0.119282 1.155504 0.535085 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1591(2) 1.14712(19) 0.63392(14) 0.0391(5) Uani 1 1 d . . . . .
H15 H 0.148736 1.224467 0.620598 0.047 Uiso 1 1 calc R U . . .
C16 C 0.19285(19) 1.0738(2) 0.70397(13) 0.0357(5) Uani 1 1 d . . . . .
H16 H 0.206706 1.100670 0.738798 0.043 Uiso 1 1 calc R U . . .
C17 C 0.20663(17) 0.96114(18) 0.72383(11) 0.0272(4) Uani 1 1 d . . . . .
H17 H 0.230613 0.911834 0.772071 0.033 Uiso 1 1 calc R U . . .
C18 C 0.18996(15) 0.74794(16) 0.77976(10) 0.0201(4) Uani 1 1 d . . . . .
C19 C 0.26394(16) 0.64662(17) 0.82874(10) 0.0229(4) Uani 1 1 d . . . . .
H19 H 0.333680 0.597881 0.811005 0.028 Uiso 1 1 calc R U . . .
C20 C 0.23795(17) 0.61524(18) 0.90302(11) 0.0267(4) Uani 1 1 d . . . . .
H20 H 0.290200 0.545860 0.935178 0.032 Uiso 1 1 calc R U . . .
C21 C 0.13690(18) 0.68391(19) 0.93058(11) 0.0277(4) Uani 1 1 d . . . . .
H21 H 0.119156 0.662182 0.981292 0.033 Uiso 1 1 calc R U . . .
C22 C 0.06194(17) 0.78510(18) 0.88277(11) 0.0267(4) Uani 1 1 d . . . . .
H22 H -0.007832 0.833135 0.900883 0.032 Uiso 1 1 calc R U . . .
C23 C 0.08804(16) 0.81684(17) 0.80860(11) 0.0241(4) Uani 1 1 d . . . . .
H23 H 0.035749 0.886650 0.776774 0.029 Uiso 1 1 calc R U . . .
C24 C 0.13742(14) 0.77214(16) 0.65046(10) 0.0197(4) Uani 1 1 d D . . . .
H24 H 0.146912 0.813965 0.598356 0.024 Uiso 1 1 calc DR U . . .
C25 C 0.00934(15) 0.82425(16) 0.66387(10) 0.0214(4) Uani 1 1 d D . . . .
C26 C -0.04036(17) 0.76949(18) 0.72217(11) 0.0261(4) Uani 1 1 d . . . . .
H26 H 0.006067 0.699445 0.756833 0.031 Uiso 1 1 calc R U . . .
C27 C -0.15670(18) 0.8157(2) 0.73038(13) 0.0328(5) Uani 1 1 d . . . . .
H27 H -0.189338 0.777049 0.770296 0.039 Uiso 1 1 calc R U . . .
C28 C -0.22532(18) 0.9181(2) 0.68050(14) 0.0390(5) Uani 1 1 d . . . . .
H28 H -0.304972 0.949998 0.686336 0.047 Uiso 1 1 calc R U . . .
C29 C -0.17756(18) 0.9740(2) 0.62207(14) 0.0397(5) Uani 1 1 d . . . . .
H29 H -0.224314 1.044214 0.587677 0.048 Uiso 1 1 calc R U . . .
C30 C -0.06092(17) 0.92683(18) 0.61400(12) 0.0297(4) Uani 1 1 d . . . . .
H30 H -0.028564 0.965278 0.573734 0.036 Uiso 1 1 calc R U . . .
C31 C 0.23586(16) 0.60665(18) 0.59601(11) 0.0255(4) Uani 1 1 d . . . . .
C32 C 0.27092(18) 0.48939(19) 0.62457(13) 0.0327(5) Uani 1 1 d . . . . .
H32 H 0.310658 0.432984 0.599425 0.039 Uiso 1 1 calc R U . . .
C33 C 0.23608(18) 0.46977(18) 0.69850(13) 0.0323(5) Uani 1 1 d D . . . .
C34 C 0.24640(16) 0.68016(19) 0.52016(11) 0.0282(4) Uani 1 1 d . . . . .
H34 H 0.267108 0.738567 0.524919 0.034 Uiso 1 1 calc R U . . .
C35 C 0.33893(19) 0.6078(2) 0.47622(14) 0.0436(6) Uani 1 1 d . . . . .
H35A H 0.411659 0.572791 0.500245 0.065 Uiso 1 1 calc R U . . .
H35B H 0.341976 0.657247 0.426559 0.065 Uiso 1 1 calc R U . . .
H35C H 0.322739 0.546692 0.473559 0.065 Uiso 1 1 calc R U . . .
C36 C 0.13437(18) 0.7449(2) 0.47979(11) 0.0326(5) Uani 1 1 d . . . . .
H36A H 0.115937 0.689508 0.470453 0.049 Uiso 1 1 calc R U . . .
H36B H 0.140479 0.799298 0.433067 0.049 Uiso 1 1 calc R U . . .
H36C H 0.074734 0.787547 0.509929 0.049 Uiso 1 1 calc R U . . .
C37 C 0.2485(4) 0.3570(4) 0.7565(3) 0.0427(9) Uani 0.815(6) 1 d D U P A 1
H37 H 0.173467 0.356210 0.763127 0.051 Uiso 0.815(6) 1 calc R U P A 1
C38 C 0.2810(8) 0.3534(6) 0.8294(3) 0.0455(11) Uani 0.815(6) 1 d D U P A 1
H38A H 0.354905 0.353033 0.824396 0.068 Uiso 0.815(6) 1 calc R U P A 1
H38B H 0.284592 0.283215 0.867340 0.068 Uiso 0.815(6) 1 calc R U P A 1
H38C H 0.224447 0.421538 0.843363 0.068 Uiso 0.815(6) 1 calc R U P A 1
C39 C 0.3326(3) 0.2527(3) 0.7327(2) 0.0495(9) Uani 0.815(6) 1 d D U P A 1
H39A H 0.306480 0.255112 0.687622 0.074 Uiso 0.815(6) 1 calc R U P A 1
H39B H 0.339764 0.181929 0.771431 0.074 Uiso 0.815(6) 1 calc R U P A 1
H39C H 0.406158 0.253597 0.723714 0.074 Uiso 0.815(6) 1 calc R U P A 1
C40 C 0.76013(15) 0.48662(16) 0.75002(10) 0.0193(4) Uani 1 1 d . . . . .
C41 C 0.82124(15) 0.52828(16) 0.67997(10) 0.0201(4) Uani 1 1 d . . . . .
C42 C 0.78689(16) 0.53941(17) 0.61222(11) 0.0247(4) Uani 1 1 d . . . . .
H42 H 0.727407 0.521248 0.610847 0.030 Uiso 1 1 calc R U . . .
C43 C 0.83731(16) 0.57610(18) 0.54740(10) 0.0258(4) Uani 1 1 d . . . . .
H43 H 0.812457 0.582623 0.502217 0.031 Uiso 1 1 calc R U . . .
C44 C 0.92393(16) 0.60348(17) 0.54782(11) 0.0259(4) Uani 1 1 d . . . . .
H44 H 0.959701 0.627323 0.503304 0.031 Uiso 1 1 calc R U . . .
C45 C 0.95764(17) 0.59565(18) 0.61392(11) 0.0271(4) Uani 1 1 d . . . . .
H45 H 1.015902 0.615789 0.614771 0.033 Uiso 1 1 calc R U . . .
C46 C 0.90657(16) 0.55834(17) 0.67936(11) 0.0245(4) Uani 1 1 d . . . . .
H46 H 0.930647 0.553401 0.724341 0.029 Uiso 1 1 calc R U . . .
C47 C 0.75227(16) 0.38052(16) 0.74459(10) 0.0221(4) Uani 1 1 d . . . . .
C48 C 0.84777(17) 0.29686(17) 0.72000(10) 0.0259(4) Uani 1 1 d . . . . .
H48 H 0.912621 0.309564 0.704412 0.031 Uiso 1 1 calc R U . . .
C49 C 0.8496(2) 0.19643(19) 0.71796(12) 0.0331(5) Uani 1 1 d . . . . .
H49 H 0.915263 0.141030 0.701255 0.040 Uiso 1 1 calc R U . . .
C50 C 0.7556(2) 0.1764(2) 0.74026(13) 0.0374(5) Uani 1 1 d . . . . .
H50 H 0.756438 0.107416 0.739264 0.045 Uiso 1 1 calc R U . . .
C51 C 0.6607(2) 0.2585(2) 0.76393(13) 0.0351(5) Uani 1 1 d . . . . .
H51 H 0.595716 0.245866 0.778732 0.042 Uiso 1 1 calc R U . . .
C52 C 0.65876(17) 0.35892(18) 0.76644(11) 0.0272(4) Uani 1 1 d . . . . .
H52 H 0.592734 0.413773 0.783305 0.033 Uiso 1 1 calc R U . . .
C53 C 0.83767(15) 0.43628(16) 0.82072(10) 0.0203(4) Uani 1 1 d . . . . .
H53 H 0.916232 0.393452 0.803731 0.024 Uiso 1 1 calc R U . . .
C54 C 0.84518(16) 0.51696(16) 0.85551(10) 0.0215(4) Uani 1 1 d . . . . .
C55 C 0.75396(17) 0.59116(18) 0.88808(10) 0.0254(4) Uani 1 1 d . . . . .
H55 H 0.680351 0.600182 0.884298 0.030 Uiso 1 1 calc R U . . .
C56 C 0.77016(19) 0.65201(19) 0.92608(11) 0.0306(4) Uani 1 1 d . . . . .
H56 H 0.707368 0.702094 0.948225 0.037 Uiso 1 1 calc R U . . .
C57 C 0.87626(19) 0.6407(2) 0.93207(12) 0.0327(5) Uani 1 1 d . . . . .
H57 H 0.886372 0.682963 0.957936 0.039 Uiso 1 1 calc R U . . .
C58 C 0.96751(18) 0.56742(19) 0.90023(11) 0.0301(4) Uani 1 1 d . . . . .
H58 H 1.040861 0.558873 0.904220 0.036 Uiso 1 1 calc R U . . .
C59 C 0.95185(17) 0.50647(18) 0.86246(11) 0.0263(4) Uani 1 1 d . . . . .
H59 H 1.015184 0.456248 0.840716 0.032 Uiso 1 1 calc R U . . .
C60 C 0.88026(18) 0.23167(17) 0.89961(11) 0.0265(4) Uani 1 1 d . . . . .
C61 C 0.81622(19) 0.18606(18) 0.95028(11) 0.0306(4) Uani 1 1 d . . . . .
H61 H 0.837240 0.106644 0.975264 0.037 Uiso 1 1 calc R U . . .
C62 C 0.71493(18) 0.27955(18) 0.95740(11) 0.0276(4) Uani 1 1 d D . . . .
C63 C 1.00023(18) 0.17183(18) 0.87538(11) 0.0318(5) Uani 1 1 d . . . . .
H63 H 1.007822 0.214925 0.823243 0.038 Uiso 1 1 calc R U . . .
C64 C 1.08156(19) 0.1721(2) 0.92192(13) 0.0376(5) Uani 1 1 d . . . . .
H64A H 1.061669 0.252019 0.918456 0.056 Uiso 1 1 calc R U . . .
H64B H 1.158853 0.135496 0.903927 0.056 Uiso 1 1 calc R U . . .
H64C H 1.076201 0.129122 0.973180 0.056 Uiso 1 1 calc R U . . .
C65 C 1.0285(2) 0.04914(19) 0.87901(13) 0.0411(6) Uani 1 1 d . . . . .
H65A H 1.017966 0.006612 0.929364 0.062 Uiso 1 1 calc R U . . .
H65B H 1.107149 0.010154 0.863827 0.062 Uiso 1 1 calc R U . . .
H65C H 0.978685 0.051655 0.846161 0.062 Uiso 1 1 calc R U . . .
C66 C 0.6131(4) 0.2806(5) 1.0061(3) 0.0339(12) Uani 0.644(11) 1 d D U P B 1
H66 H 0.591175 0.335916 1.034944 0.041 Uiso 0.644(11) 1 calc R U P B 1
C67 C 0.6386(5) 0.1604(5) 1.0575(3) 0.0395(12) Uani 0.644(11) 1 d D U P B 1
H67A H 0.658701 0.107090 1.028813 0.059 Uiso 0.644(11) 1 calc R U P B 1
H67B H 0.571926 0.162765 1.087800 0.059 Uiso 0.644(11) 1 calc R U P B 1
H67C H 0.701762 0.133871 1.089256 0.059 Uiso 0.644(11) 1 calc R U P B 1
C68 C 0.5143(4) 0.3184(6) 0.9560(3) 0.0527(15) Uani 0.644(11) 1 d D U P B 1
H68A H 0.499573 0.393574 0.919843 0.079 Uiso 0.644(11) 1 calc R U P B 1
H68B H 0.446441 0.324726 0.985977 0.079 Uiso 0.644(11) 1 calc R U P B 1
H68C H 0.534418 0.260830 0.930557 0.079 Uiso 0.644(11) 1 calc R U P B 1
C66A C 0.6174(10) 0.2799(12) 1.0064(10) 0.071(3) Uani 0.356(11) 1 d D U P B 2
H66A H 0.631197 0.299485 1.047939 0.085 Uiso 0.356(11) 1 calc R U P B 2
C67A C 0.6206(11) 0.1668(10) 1.0435(9) 0.074(4) Uani 0.356(11) 1 d D U P B 2
H67E H 0.684145 0.112626 1.076876 0.111 Uiso 0.356(11) 1 d R U P B 2
H67F H 0.549626 0.177046 1.070408 0.111 Uiso 0.356(11) 1 d R U P B 2
H67D H 0.625975 0.135896 1.003518 0.111 Uiso 0.356(11) 1 d R U P B 2
C68A C 0.5082(7) 0.3744(10) 0.9812(7) 0.077(3) Uani 0.356(11) 1 d D U P B 2
H68D H 0.506672 0.447245 0.979345 0.115 Uiso 0.356(11) 1 calc R U P B 2
H68E H 0.449546 0.362111 1.015044 0.115 Uiso 0.356(11) 1 calc R U P B 2
H68F H 0.494468 0.377925 0.932099 0.115 Uiso 0.356(11) 1 calc R U P B 2
C37A C 0.273(2) 0.3557(17) 0.7545(11) 0.050(4) Uani 0.185(6) 1 d D U P A 2
H37A H 0.349806 0.307663 0.737697 0.060 Uiso 0.185(6) 1 calc R U P A 2
C38A C 0.2020(14) 0.3049(11) 0.7449(7) 0.048(4) Uani 0.185(6) 1 d D U P A 2
H38D H 0.122307 0.360760 0.744344 0.072 Uiso 0.185(6) 1 calc R U P A 2
H38E H 0.215109 0.234399 0.785666 0.072 Uiso 0.185(6) 1 calc R U P A 2
H38F H 0.221855 0.285993 0.698548 0.072 Uiso 0.185(6) 1 calc R U P A 2
C39A C 0.290(4) 0.348(3) 0.8307(11) 0.050(4) Uani 0.185(6) 1 d D U P A 2
H39D H 0.354229 0.363170 0.831223 0.075 Uiso 0.185(6) 1 calc R U P A 2
H39E H 0.305603 0.270226 0.863296 0.075 Uiso 0.185(6) 1 calc R U P A 2
H39F H 0.222055 0.405181 0.847547 0.075 Uiso 0.185(6) 1 calc R U P A 2


_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 C8 2.0421(19) . ?
Fe1 C2 2.0423(18) . ?
Fe1 C7 2.0434(18) . ?
Fe1 C3 2.0461(19) . ?
Fe1 C9 2.0524(19) . ?
Fe1 C5 2.0569(18) . ?
Fe1 C4 2.0573(19) . ?
Fe1 C10 2.0602(18) . ?
Fe1 C1 2.0693(17) . ?
Fe1 C6 2.0812(17) . ?
N1 N2 1.367(2) . ?
N1 C31 1.367(3) . ?
N1 C24 1.460(2) . ?
N2 C33 1.332(3) . ?
N3 C60 1.358(3) . ?
N3 N4 1.363(2) . ?
N3 C53 1.465(2) . ?
N4 C62 1.332(3) . ?
C1 C5 1.433(3) . ?
C1 C2 1.443(3) . ?
C1 C11 1.543(2) . ?
C2 C3 1.420(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.438(3) . ?
C6 C7 1.440(3) . ?
C6 C40 1.535(3) . ?
C7 C8 1.417(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C18 1.542(2) . ?
C11 C12 1.553(3) . ?
C11 C24 1.602(2) . ?
C12 C17 1.392(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.536(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.392(3) . ?
C25 C30 1.392(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.376(3) . ?
C31 C34 1.504(3) . ?
C32 C33 1.407(3) . ?
C32 H32 0.9500 . ?
C33 C37A 1.474(15) . ?
C33 C37 1.528(4) . ?
C34 C35 1.522(3) . ?
C34 C36 1.526(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.514(7) . ?
C37 C38 1.526(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.547(2) . ?
C40 C47 1.550(3) . ?
C40 C53 1.611(2) . ?
C41 C46 1.388(3) . ?
C41 C42 1.400(3) . ?
C42 C43 1.379(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.392(3) . ?
C47 C48 1.405(3) . ?
C48 C49 1.383(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.526(3) . ?
C53 H53 1.0000 . ?
C54 C55 1.394(3) . ?
C54 C59 1.397(3) . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.382(3) . ?
C60 C63 1.502(3) . ?
C61 C62 1.390(3) . ?
C61 H61 0.9500 . ?
C62 C66A 1.485(12) . ?
C62 C66 1.525(6) . ?
C63 C65 1.522(3) . ?
C63 C64 1.531(3) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.518(6) . ?
C66 C68 1.554(7) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66A C68A 1.446(13) . ?
C66A C67A 1.458(13) . ?
C66A H66A 1.0000 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C67A H67D 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C37A C38A 1.485(17) . ?
C37A C39A 1.493(19) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 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
C8 Fe1 C2 124.20(8) . . ?
C8 Fe1 C7 40.59(8) . . ?
C2 Fe1 C7 162.02(8) . . ?
C8 Fe1 C3 161.12(8) . . ?
C2 Fe1 C3 40.64(8) . . ?
C7 Fe1 C3 156.57(8) . . ?
C8 Fe1 C9 40.59(8) . . ?
C2 Fe1 C9 106.04(8) . . ?
C7 Fe1 C9 68.30(8) . . ?
C3 Fe1 C9 124.15(8) . . ?
C8 Fe1 C5 121.34(8) . . ?
C2 Fe1 C5 68.25(8) . . ?
C7 Fe1 C5 109.30(8) . . ?
C3 Fe1 C5 68.15(8) . . ?
C9 Fe1 C5 155.22(8) . . ?
C8 Fe1 C4 156.89(8) . . ?
C2 Fe1 C4 68.10(8) . . ?
C7 Fe1 C4 122.45(8) . . ?
C3 Fe1 C4 40.35(8) . . ?
C9 Fe1 C4 161.78(8) . . ?
C5 Fe1 C4 40.50(7) . . ?
C8 Fe1 C10 68.00(7) . . ?
C2 Fe1 C10 119.57(8) . . ?
C7 Fe1 C10 67.97(7) . . ?
C3 Fe1 C10 107.47(8) . . ?
C9 Fe1 C10 40.49(8) . . ?
C5 Fe1 C10 163.48(8) . . ?
C4 Fe1 C10 126.02(8) . . ?
C8 Fe1 C1 106.83(7) . . ?
C2 Fe1 C1 41.10(7) . . ?
C7 Fe1 C1 125.41(7) . . ?
C3 Fe1 C1 68.87(7) . . ?
C9 Fe1 C1 119.19(8) . . ?
C5 Fe1 C1 40.63(7) . . ?
C4 Fe1 C1 68.54(7) . . ?
C10 Fe1 C1 154.40(8) . . ?
C8 Fe1 C6 68.73(7) . . ?
C2 Fe1 C6 154.85(8) . . ?
C7 Fe1 C6 40.85(7) . . ?
C3 Fe1 C6 120.63(8) . . ?
C9 Fe1 C6 68.74(7) . . ?
C5 Fe1 C6 126.66(8) . . ?
C4 Fe1 C6 108.78(7) . . ?
C10 Fe1 C6 40.62(7) . . ?
C1 Fe1 C6 163.14(7) . . ?
N2 N1 C31 112.27(16) . . ?
N2 N1 C24 121.21(15) . . ?
C31 N1 C24 126.26(16) . . ?
C33 N2 N1 104.77(17) . . ?
C60 N3 N4 112.37(16) . . ?
C60 N3 C53 127.90(16) . . ?
N4 N3 C53 119.42(15) . . ?
C62 N4 N3 104.72(16) . . ?
C5 C1 C2 106.18(16) . . ?
C5 C1 C11 128.40(16) . . ?
C2 C1 C11 124.22(16) . . ?
C5 C1 Fe1 69.22(10) . . ?
C2 C1 Fe1 68.45(10) . . ?
C11 C1 Fe1 136.51(12) . . ?
C3 C2 C1 108.73(17) . . ?
C3 C2 Fe1 69.82(11) . . ?
C1 C2 Fe1 70.45(10) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.7 . . ?
C4 C3 C2 108.11(17) . . ?
C4 C3 Fe1 70.25(11) . . ?
C2 C3 Fe1 69.54(11) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.12(17) . . ?
C3 C4 Fe1 69.40(11) . . ?
C5 C4 Fe1 69.74(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 108.86(17) . . ?
C4 C5 Fe1 69.77(10) . . ?
C1 C5 Fe1 70.15(10) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 126.1 . . ?
C10 C6 C7 105.73(16) . . ?
C10 C6 C40 123.48(16) . . ?
C7 C6 C40 130.18(17) . . ?
C10 C6 Fe1 68.91(10) . . ?
C7 C6 Fe1 68.17(10) . . ?
C40 C6 Fe1 134.04(12) . . ?
C8 C7 C6 109.11(16) . . ?
C8 C7 Fe1 69.65(10) . . ?
C6 C7 Fe1 70.98(10) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 108.26(17) . . ?
C7 C8 Fe1 69.75(10) . . ?
C9 C8 Fe1 70.10(11) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 107.58(17) . . ?
C8 C9 Fe1 69.32(11) . . ?
C10 C9 Fe1 70.05(11) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 109.32(17) . . ?
C9 C10 Fe1 69.46(10) . . ?
C6 C10 Fe1 70.48(10) . . ?
C9 C10 H10 125.3 . . ?
C6 C10 H10 125.3 . . ?
Fe1 C10 H10 126.3 . . ?
C18 C11 C1 116.66(15) . . ?
C18 C11 C12 109.09(15) . . ?
C1 C11 C12 105.95(14) . . ?
C18 C11 C24 110.70(14) . . ?
C1 C11 C24 103.93(14) . . ?
C12 C11 C24 110.27(14) . . ?
C17 C12 C13 116.94(18) . . ?
C17 C12 C11 119.61(17) . . ?
C13 C12 C11 123.07(17) . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
C19 C18 C23 117.09(17) . . ?
C19 C18 C11 124.73(17) . . ?
C23 C18 C11 118.18(16) . . ?
C20 C19 C18 121.47(18) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 120.75(19) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 118.74(18) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 120.57(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 121.37(19) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
N1 C24 C25 110.45(14) . . ?
N1 C24 C11 112.19(14) . . ?
C25 C24 C11 118.25(15) . . ?
N1 C24 H24 104.9 . . ?
C25 C24 H24 104.9 . . ?
C11 C24 H24 104.9 . . ?
C26 C25 C30 118.19(17) . . ?
C26 C25 C24 122.43(17) . . ?
C30 C25 C24 119.30(17) . . ?
C27 C26 C25 120.96(19) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 121.19(19) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
N1 C31 C32 105.69(18) . . ?
N1 C31 C34 122.86(18) . . ?
C32 C31 C34 131.43(19) . . ?
C31 C32 C33 106.20(19) . . ?
C31 C32 H32 126.9 . . ?
C33 C32 H32 126.9 . . ?
N2 C33 C32 111.07(19) . . ?
N2 C33 C37A 122.3(11) . . ?
C32 C33 C37A 125.4(11) . . ?
N2 C33 C37 119.3(3) . . ?
C32 C33 C37 129.6(3) . . ?
C31 C34 C35 111.24(19) . . ?
C31 C34 C36 110.84(16) . . ?
C35 C34 C36 110.31(18) . . ?
C31 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 111.7(4) . . ?
C39 C37 C33 111.5(4) . . ?
C38 C37 C33 109.4(4) . . ?
C39 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C33 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C6 C40 C41 106.71(14) . . ?
C6 C40 C47 116.68(14) . . ?
C41 C40 C47 107.32(15) . . ?
C6 C40 C53 111.62(14) . . ?
C41 C40 C53 109.96(14) . . ?
C47 C40 C53 104.42(14) . . ?
C46 C41 C42 117.32(17) . . ?
C46 C41 C40 124.41(16) . . ?
C42 C41 C40 118.25(16) . . ?
C43 C42 C41 121.60(17) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 120.39(18) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.08(18) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.36(18) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.23(18) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C52 C47 C48 117.40(18) . . ?
C52 C47 C40 124.33(18) . . ?
C48 C47 C40 118.17(16) . . ?
C49 C48 C47 121.52(19) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 119.0(2) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 121.1(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 120.9(2) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
N3 C53 C54 108.36(14) . . ?
N3 C53 C40 111.57(14) . . ?
C54 C53 C40 121.11(15) . . ?
N3 C53 H53 104.8 . . ?
C54 C53 H53 104.8 . . ?
C40 C53 H53 104.8 . . ?
C55 C54 C59 117.85(17) . . ?
C55 C54 C53 123.79(16) . . ?
C59 C54 C53 117.95(17) . . ?
C56 C55 C54 120.31(18) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 120.9(2) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 119.53(19) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 119.80(19) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C54 121.6(2) . . ?
C58 C59 H59 119.2 . . ?
C54 C59 H59 119.2 . . ?
N3 C60 C61 105.43(18) . . ?
N3 C60 C63 124.86(18) . . ?
C61 C60 C63 129.50(19) . . ?
C60 C61 C62 106.31(18) . . ?
C60 C61 H61 126.8 . . ?
C62 C61 H61 126.8 . . ?
N4 C62 C61 111.17(18) . . ?
N4 C62 C66A 120.0(5) . . ?
C61 C62 C66A 128.8(5) . . ?
N4 C62 C66 119.6(3) . . ?
C61 C62 C66 129.2(3) . . ?
C60 C63 C65 109.81(19) . . ?
C60 C63 C64 110.90(18) . . ?
C65 C63 C64 111.17(19) . . ?
C60 C63 H63 108.3 . . ?
C65 C63 H63 108.3 . . ?
C64 C63 H63 108.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C62 110.8(5) . . ?
C67 C66 C68 107.8(4) . . ?
C62 C66 C68 108.2(4) . . ?
C67 C66 H66 110.0 . . ?
C62 C66 H66 110.0 . . ?
C68 C66 H66 110.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C68A C66A C67A 116.4(11) . . ?
C68A C66A C62 116.3(10) . . ?
C67A C66A C62 115.5(11) . . ?
C68A C66A H66A 101.6 . . ?
C67A C66A H66A 101.6 . . ?
C62 C66A H66A 101.6 . . ?
C66A C67A H67E 115.0 . . ?
C66A C67A H67F 109.1 . . ?
H67E C67A H67F 109.5 . . ?
C66A C67A H67D 104.2 . . ?
H67E C67A H67D 109.5 . . ?
H67F C67A H67D 109.5 . . ?
C66A C68A H68D 109.5 . . ?
C66A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C66A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C33 C37A C38A 106.4(11) . . ?
C33 C37A C39A 117.9(17) . . ?
C38A C37A C39A 117.7(16) . . ?
C33 C37A H37A 104.4 . . ?
C38A C37A H37A 104.4 . . ?
C39A C37A H37A 104.4 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 N1 N2 C33 -1.0(2) . . . . ?
C24 N1 N2 C33 -175.43(16) . . . . ?
C60 N3 N4 C62 0.1(2) . . . . ?
C53 N3 N4 C62 174.06(16) . . . . ?
C5 C1 C2 C3 0.3(2) . . . . ?
C11 C1 C2 C3 -168.02(16) . . . . ?
Fe1 C1 C2 C3 59.54(13) . . . . ?
C5 C1 C2 Fe1 -59.22(12) . . . . ?
C11 C1 C2 Fe1 132.44(17) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
Fe1 C2 C3 C4 59.90(13) . . . . ?
C1 C2 C3 Fe1 -59.93(13) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
Fe1 C3 C4 C5 59.18(13) . . . . ?
C2 C3 C4 Fe1 -59.45(13) . . . . ?
C3 C4 C5 C1 0.5(2) . . . . ?
Fe1 C4 C5 C1 59.44(12) . . . . ?
C3 C4 C5 Fe1 -58.97(13) . . . . ?
C2 C1 C5 C4 -0.5(2) . . . . ?
C11 C1 C5 C4 167.21(16) . . . . ?
Fe1 C1 C5 C4 -59.21(12) . . . . ?
C2 C1 C5 Fe1 58.73(12) . . . . ?
C11 C1 C5 Fe1 -133.59(18) . . . . ?
C10 C6 C7 C8 -0.47(19) . . . . ?
C40 C6 C7 C8 170.65(17) . . . . ?
Fe1 C6 C7 C8 -59.43(12) . . . . ?
C10 C6 C7 Fe1 58.96(12) . . . . ?
C40 C6 C7 Fe1 -129.92(18) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
Fe1 C7 C8 C9 -59.75(13) . . . . ?
C6 C7 C8 Fe1 60.25(12) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
Fe1 C8 C9 C10 -59.86(13) . . . . ?
C7 C8 C9 Fe1 59.53(13) . . . . ?
C8 C9 C10 C6 0.0(2) . . . . ?
Fe1 C9 C10 C6 -59.37(13) . . . . ?
C8 C9 C10 Fe1 59.39(13) . . . . ?
C7 C6 C10 C9 0.3(2) . . . . ?
C40 C6 C10 C9 -171.60(16) . . . . ?
Fe1 C6 C10 C9 58.75(13) . . . . ?
C7 C6 C10 Fe1 -58.48(11) . . . . ?
C40 C6 C10 Fe1 129.65(16) . . . . ?
C5 C1 C11 C18 51.7(2) . . . . ?
C2 C1 C11 C18 -142.68(17) . . . . ?
Fe1 C1 C11 C18 -48.6(2) . . . . ?
C5 C1 C11 C12 173.27(17) . . . . ?
C2 C1 C11 C12 -21.1(2) . . . . ?
Fe1 C1 C11 C12 73.0(2) . . . . ?
C5 C1 C11 C24 -70.5(2) . . . . ?
C2 C1 C11 C24 95.17(19) . . . . ?
Fe1 C1 C11 C24 -170.73(14) . . . . ?
C18 C11 C12 C17 34.0(2) . . . . ?
C1 C11 C12 C17 -92.35(19) . . . . ?
C24 C11 C12 C17 155.78(17) . . . . ?
C18 C11 C12 C13 -153.32(17) . . . . ?
C1 C11 C12 C13 80.3(2) . . . . ?
C24 C11 C12 C13 -31.5(2) . . . . ?
C17 C12 C13 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 -173.76(19) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C12 -0.6(3) . . . . ?
C13 C12 C17 C16 1.5(3) . . . . ?
C11 C12 C17 C16 174.61(18) . . . . ?
C1 C11 C18 C19 -12.0(3) . . . . ?
C12 C11 C18 C19 -131.98(18) . . . . ?
C24 C11 C18 C19 106.50(19) . . . . ?
C1 C11 C18 C23 167.54(16) . . . . ?
C12 C11 C18 C23 47.6(2) . . . . ?
C24 C11 C18 C23 -73.9(2) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C11 C18 C19 C20 179.47(17) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 0.3(3) . . . . ?
C19 C18 C23 C22 -0.2(3) . . . . ?
C11 C18 C23 C22 -179.81(17) . . . . ?
N2 N1 C24 C25 -67.4(2) . . . . ?
C31 N1 C24 C25 118.93(19) . . . . ?
N2 N1 C24 C11 66.8(2) . . . . ?
C31 N1 C24 C11 -106.82(19) . . . . ?
C18 C11 C24 N1 -76.75(18) . . . . ?
C1 C11 C24 N1 49.26(18) . . . . ?
C12 C11 C24 N1 162.43(15) . . . . ?
C18 C11 C24 C25 53.6(2) . . . . ?
C1 C11 C24 C25 179.62(15) . . . . ?
C12 C11 C24 C25 -67.2(2) . . . . ?
N1 C24 C25 C26 49.6(2) . . . . ?
C11 C24 C25 C26 -81.5(2) . . . . ?
N1 C24 C25 C30 -126.75(19) . . . . ?
C11 C24 C25 C30 102.1(2) . . . . ?
C30 C25 C26 C27 0.1(3) . . . . ?
C24 C25 C26 C27 -176.39(18) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
C24 C25 C30 C29 176.8(2) . . . . ?
N2 N1 C31 C32 0.9(2) . . . . ?
C24 N1 C31 C32 175.02(16) . . . . ?
N2 N1 C31 C34 179.56(16) . . . . ?
C24 N1 C31 C34 -6.3(3) . . . . ?
N1 C31 C32 C33 -0.4(2) . . . . ?
C34 C31 C32 C33 -178.95(19) . . . . ?
N1 N2 C33 C32 0.7(2) . . . . ?
N1 N2 C33 C37A 168.9(10) . . . . ?
N1 N2 C33 C37 -177.6(2) . . . . ?
C31 C32 C33 N2 -0.1(2) . . . . ?
C31 C32 C33 C37A -167.9(9) . . . . ?
C31 C32 C33 C37 177.9(3) . . . . ?
N1 C31 C34 C35 162.22(18) . . . . ?
C32 C31 C34 C35 -19.5(3) . . . . ?
N1 C31 C34 C36 -74.7(2) . . . . ?
C32 C31 C34 C36 103.6(2) . . . . ?
N2 C33 C37 C39 -167.3(2) . . . . ?
C32 C33 C37 C39 14.8(4) . . . . ?
N2 C33 C37 C38 -43.3(5) . . . . ?
C32 C33 C37 C38 138.8(4) . . . . ?
C10 C6 C40 C41 -16.3(2) . . . . ?
C7 C6 C40 C41 173.95(17) . . . . ?
Fe1 C6 C40 C41 75.9(2) . . . . ?
C10 C6 C40 C47 -136.23(17) . . . . ?
C7 C6 C40 C47 54.0(2) . . . . ?
Fe1 C6 C40 C47 -44.0(2) . . . . ?
C10 C6 C40 C53 103.84(19) . . . . ?
C7 C6 C40 C53 -65.9(2) . . . . ?
Fe1 C6 C40 C53 -163.91(13) . . . . ?
C6 C40 C41 C46 99.2(2) . . . . ?
C47 C40 C41 C46 -135.04(18) . . . . ?
C53 C40 C41 C46 -22.0(2) . . . . ?
C6 C40 C41 C42 -79.2(2) . . . . ?
C47 C40 C41 C42 46.6(2) . . . . ?
C53 C40 C41 C42 159.61(17) . . . . ?
C46 C41 C42 C43 1.5(3) . . . . ?
C40 C41 C42 C43 179.98(18) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C43 C44 C45 C46 1.3(3) . . . . ?
C42 C41 C46 C45 -1.4(3) . . . . ?
C40 C41 C46 C45 -179.76(18) . . . . ?
C44 C45 C46 C41 0.0(3) . . . . ?
C6 C40 C47 C52 -21.0(3) . . . . ?
C41 C40 C47 C52 -140.56(18) . . . . ?
C53 C40 C47 C52 102.7(2) . . . . ?
C6 C40 C47 C48 162.86(16) . . . . ?
C41 C40 C47 C48 43.3(2) . . . . ?
C53 C40 C47 C48 -73.44(19) . . . . ?
C52 C47 C48 C49 -0.4(3) . . . . ?
C40 C47 C48 C49 175.99(17) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C49 C50 C51 0.4(3) . . . . ?
C49 C50 C51 C52 -0.7(3) . . . . ?
C50 C51 C52 C47 0.5(3) . . . . ?
C48 C47 C52 C51 0.1(3) . . . . ?
C40 C47 C52 C51 -176.10(18) . . . . ?
C60 N3 C53 C54 -118.4(2) . . . . ?
N4 N3 C53 C54 68.67(19) . . . . ?
C60 N3 C53 C40 105.9(2) . . . . ?
N4 N3 C53 C40 -67.1(2) . . . . ?
C6 C40 C53 N3 90.00(18) . . . . ?
C41 C40 C53 N3 -151.77(15) . . . . ?
C47 C40 C53 N3 -36.91(19) . . . . ?
C6 C40 C53 C54 -39.4(2) . . . . ?
C41 C40 C53 C54 78.9(2) . . . . ?
C47 C40 C53 C54 -166.26(16) . . . . ?
N3 C53 C54 C55 -67.0(2) . . . . ?
C40 C53 C54 C55 63.7(2) . . . . ?
N3 C53 C54 C59 105.47(19) . . . . ?
C40 C53 C54 C59 -123.79(18) . . . . ?
C59 C54 C55 C56 0.0(3) . . . . ?
C53 C54 C55 C56 172.46(18) . . . . ?
C54 C55 C56 C57 0.3(3) . . . . ?
C55 C56 C57 C58 -0.3(3) . . . . ?
C56 C57 C58 C59 0.2(3) . . . . ?
C57 C58 C59 C54 0.0(3) . . . . ?
C55 C54 C59 C58 -0.1(3) . . . . ?
C53 C54 C59 C58 -173.04(18) . . . . ?
N4 N3 C60 C61 0.3(2) . . . . ?
C53 N3 C60 C61 -173.11(17) . . . . ?
N4 N3 C60 C63 -174.89(17) . . . . ?
C53 N3 C60 C63 11.7(3) . . . . ?
N3 C60 C61 C62 -0.5(2) . . . . ?
C63 C60 C61 C62 174.4(2) . . . . ?
N3 N4 C62 C61 -0.4(2) . . . . ?
N3 N4 C62 C66A 178.2(10) . . . . ?
N3 N4 C62 C66 179.7(3) . . . . ?
C60 C61 C62 N4 0.5(2) . . . . ?
C60 C61 C62 C66A -177.8(11) . . . . ?
C60 C61 C62 C66 -179.5(3) . . . . ?
N3 C60 C63 C65 -154.45(19) . . . . ?
C61 C60 C63 C65 31.6(3) . . . . ?
N3 C60 C63 C64 82.3(2) . . . . ?
C61 C60 C63 C64 -91.7(3) . . . . ?
N4 C62 C66 C67 -173.1(3) . . . . ?
C61 C62 C66 C67 7.0(6) . . . . ?
N4 C62 C66 C68 68.9(5) . . . . ?
C61 C62 C66 C68 -111.0(4) . . . . ?
N4 C62 C66A C68A 29(2) . . . . ?
C61 C62 C66A C68A -152.4(11) . . . . ?
N4 C62 C66A C67A 171.2(12) . . . . ?
C61 C62 C66A C67A -11(2) . . . . ?
N2 C33 C37A C38A 111.6(14) . . . . ?
C32 C33 C37A C38A -81.9(18) . . . . ?
N2 C33 C37A C39A -23(3) . . . . ?
C32 C33 C37A C39A 143(2) . . . . ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.050




