# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_21JUN11_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2119692'
loop_
_audit_author_name
_audit_author_address
'Hsin-Kuan Liu'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H63 Fe N3'
_chemical_formula_weight         653.79

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'

_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                   9.6054(3)
_cell_length_b                   19.7203(6)
_cell_length_c                   20.7848(6)
_cell_angle_alpha                104.6620(10)
_cell_angle_beta                 92.2470(10)
_cell_angle_gamma                90.1830(10)
_cell_volume                     3805.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.28

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    0.427
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103949
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18940
_reflns_number_gt                16307
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+2.8271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18940
_refine_ls_number_parameters     845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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 0.57521(2) 0.60459(2) 0.73423(2) 0.01337(6) Uani 1 1 d . . . . .
Fe2 Fe -0.02427(2) 0.10659(2) 0.73353(2) 0.01327(6) Uani 1 1 d . . . . .
N1 N 0.68315(13) 0.62972(7) 0.81605(6) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.43053(13) 0.53609(7) 0.70340(6) 0.0135(2) Uani 1 1 d . . . . .
N3 N 0.61442(15) 0.65314(7) 0.67669(7) 0.0195(3) Uani 1 1 d . . . . .
N4 N 0.11350(14) 0.03725(7) 0.70444(7) 0.0136(3) Uani 1 1 d . . . . .
N5 N -0.11172(14) 0.13677(7) 0.81645(6) 0.0145(3) Uani 1 1 d . . . . .
N6 N -0.07692(15) 0.15157(7) 0.67381(7) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.62174(16) 0.62948(8) 0.87799(8) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.66316(16) 0.58000(8) 0.91381(8) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.60451(18) 0.58272(9) 0.97480(8) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.631242 0.549115 0.998439 0.025 Uiso 1 1 calc R U . . .
C4 C 0.50869(19) 0.63294(10) 1.00166(9) 0.0235(4) Uani 1 1 d . . . . .
H4 H 0.472532 0.634905 1.043981 0.028 Uiso 1 1 calc R U . . .
C5 C 0.46610(18) 0.68022(9) 0.96634(9) 0.0219(3) Uani 1 1 d . . . . .
H5 H 0.398943 0.714254 0.984489 0.026 Uiso 1 1 calc R U . . .
C6 C 0.51936(17) 0.67933(8) 0.90440(8) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.76550(17) 0.52213(9) 0.88741(8) 0.0179(3) Uani 1 1 d . . . . .
H7 H 0.814562 0.534186 0.850135 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8762(2) 0.51449(11) 0.94045(9) 0.0280(4) Uani 1 1 d . . . . .
H8A H 0.945477 0.480248 0.919897 0.042 Uiso 1 1 calc R U . . .
H8B H 0.831482 0.498437 0.975628 0.042 Uiso 1 1 calc R U . . .
H8C H 0.922265 0.559931 0.959651 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6889(2) 0.45235(9) 0.85957(10) 0.0269(4) Uani 1 1 d . . . . .
H9A H 0.621731 0.456780 0.824168 0.040 Uiso 1 1 calc R U . . .
H9B H 0.639451 0.439495 0.895212 0.040 Uiso 1 1 calc R U . . .
H9C H 0.756176 0.415957 0.841430 0.040 Uiso 1 1 calc R U . . .
C10 C 0.45824(18) 0.73103(9) 0.86799(9) 0.0195(3) Uani 1 1 d . . . . .
H10 H 0.511568 0.727414 0.826912 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4694(2) 0.80701(10) 0.91016(10) 0.0304(4) Uani 1 1 d . . . . .
H11A H 0.566212 0.817804 0.926338 0.046 Uiso 1 1 calc R U . . .
H11B H 0.409281 0.813019 0.948153 0.046 Uiso 1 1 calc R U . . .
H11C H 0.439983 0.838773 0.882938 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3056(2) 0.71184(11) 0.84672(11) 0.0299(4) Uani 1 1 d . . . . .
H12A H 0.268893 0.743616 0.820955 0.045 Uiso 1 1 calc R U . . .
H12B H 0.250881 0.716158 0.886350 0.045 Uiso 1 1 calc R U . . .
H12C H 0.299385 0.663466 0.819275 0.045 Uiso 1 1 calc R U . . .
C13 C 0.81738(17) 0.67201(9) 0.82139(8) 0.0179(3) Uani 1 1 d . . . . .
C14 C 0.78620(19) 0.74746(9) 0.81794(10) 0.0259(4) Uani 1 1 d . . . . .
H14A H 0.874002 0.773271 0.819116 0.039 Uiso 1 1 calc R U . . .
H14B H 0.731686 0.770669 0.856010 0.039 Uiso 1 1 calc R U . . .
H14C H 0.733029 0.746529 0.776504 0.039 Uiso 1 1 calc R U . . .
C15 C 0.90749(18) 0.63789(10) 0.76365(9) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.858816 0.638713 0.721528 0.036 Uiso 1 1 calc R U . . .
H15B H 0.925614 0.589234 0.764486 0.036 Uiso 1 1 calc R U . . .
H15C H 0.996045 0.663751 0.767762 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9021(2) 0.67581(11) 0.88618(9) 0.0273(4) Uani 1 1 d . . . . .
H16A H 0.934021 0.628843 0.886857 0.041 Uiso 1 1 calc R U . . .
H16B H 0.843578 0.693958 0.924180 0.041 Uiso 1 1 calc R U . . .
H16C H 0.982826 0.707079 0.888995 0.041 Uiso 1 1 calc R U . . .
C17 C 0.44295(16) 0.46851(8) 0.71688(8) 0.0132(3) Uani 1 1 d . . . . .
C18 C 0.35231(16) 0.44816(8) 0.76104(8) 0.0151(3) Uani 1 1 d . . . . .
C19 C 0.36237(17) 0.38077(9) 0.77057(9) 0.0197(3) Uani 1 1 d . . . . .
H19 H 0.301003 0.366934 0.799819 0.024 Uiso 1 1 calc R U . . .
C20 C 0.45911(18) 0.33360(9) 0.73867(9) 0.0220(3) Uani 1 1 d . . . . .
H20 H 0.462315 0.287572 0.744997 0.026 Uiso 1 1 calc R U . . .
C21 C 0.55120(18) 0.35408(9) 0.69743(9) 0.0200(3) Uani 1 1 d . . . . .
H21 H 0.619492 0.322161 0.676461 0.024 Uiso 1 1 calc R U . . .
C22 C 0.54553(16) 0.42088(8) 0.68607(8) 0.0157(3) Uani 1 1 d . . . . .
C23 C 0.24662(16) 0.49737(8) 0.80000(8) 0.0166(3) Uani 1 1 d . . . . .
H23 H 0.241225 0.539753 0.781933 0.020 Uiso 1 1 calc R U . . .
C24 C 0.29371(19) 0.52119(10) 0.87348(9) 0.0250(4) Uani 1 1 d . . . . .
H24A H 0.385922 0.543638 0.877538 0.037 Uiso 1 1 calc R U . . .
H24B H 0.298487 0.480478 0.892420 0.037 Uiso 1 1 calc R U . . .
H24C H 0.226877 0.554724 0.897580 0.037 Uiso 1 1 calc R U . . .
C25 C 0.10018(17) 0.46457(9) 0.79417(9) 0.0215(3) Uani 1 1 d . . . . .
H25A H 0.071816 0.446723 0.747069 0.032 Uiso 1 1 calc R U . . .
H25B H 0.034273 0.500139 0.815792 0.032 Uiso 1 1 calc R U . . .
H25C H 0.100895 0.425891 0.815910 0.032 Uiso 1 1 calc R U . . .
C26 C 0.65617(17) 0.44052(9) 0.64351(8) 0.0184(3) Uani 1 1 d . . . . .
H26 H 0.633584 0.487840 0.636949 0.022 Uiso 1 1 calc R U . . .
C27 C 0.79939(18) 0.44553(10) 0.67969(10) 0.0258(4) Uani 1 1 d . . . . .
H27A H 0.824967 0.399352 0.685591 0.039 Uiso 1 1 calc R U . . .
H27B H 0.795784 0.479071 0.723329 0.039 Uiso 1 1 calc R U . . .
H27C H 0.869000 0.461379 0.653276 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6611(2) 0.38898(10) 0.57467(9) 0.0262(4) Uani 1 1 d . . . . .
H28A H 0.569349 0.386236 0.551757 0.039 Uiso 1 1 calc R U . . .
H28B H 0.686599 0.342492 0.579783 0.039 Uiso 1 1 calc R U . . .
H28C H 0.730560 0.405278 0.548471 0.039 Uiso 1 1 calc R U . . .
C29 C 0.32933(17) 0.53994(9) 0.64685(8) 0.0167(3) Uani 1 1 d . . . . .
C30 C 0.2664(2) 0.61317(10) 0.66281(10) 0.0269(4) Uani 1 1 d . . . . .
H30A H 0.340724 0.648357 0.667037 0.040 Uiso 1 1 calc R U . . .
H30B H 0.218229 0.621388 0.704750 0.040 Uiso 1 1 calc R U . . .
H30C H 0.199810 0.616679 0.626877 0.040 Uiso 1 1 calc R U . . .
C31 C 0.40091(19) 0.52691(10) 0.58038(8) 0.0234(4) Uani 1 1 d . . . . .
H31A H 0.334797 0.535140 0.546118 0.035 Uiso 1 1 calc R U . . .
H31B H 0.432694 0.478356 0.567483 0.035 Uiso 1 1 calc R U . . .
H31C H 0.481047 0.558911 0.584991 0.035 Uiso 1 1 calc R U . . .
C32 C 0.20930(19) 0.48650(11) 0.63774(10) 0.0279(4) Uani 1 1 d . . . . .
H32A H 0.150290 0.488912 0.598861 0.042 Uiso 1 1 calc R U . . .
H32B H 0.153670 0.497177 0.677514 0.042 Uiso 1 1 calc R U . . .
H32C H 0.247205 0.439258 0.631034 0.042 Uiso 1 1 calc R U . . .
C33 C 0.62450(18) 0.68454(9) 0.62725(8) 0.0185(3) Uani 1 1 d . . . . .
C34 C 0.55007(19) 0.74768(9) 0.62778(9) 0.0213(3) Uani 1 1 d . . . . .
C35 C 0.5516(2) 0.77484(10) 0.57242(9) 0.0253(4) Uani 1 1 d . . . . .
H35 H 0.501231 0.816321 0.572839 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6244(2) 0.74338(10) 0.51632(9) 0.0267(4) Uani 1 1 d . . . . .
C37 C 0.7029(2) 0.68417(10) 0.51733(9) 0.0254(4) Uani 1 1 d . . . . .
H37 H 0.755163 0.663364 0.479689 0.030 Uiso 1 1 calc R U . . .
C38 C 0.70732(18) 0.65474(9) 0.57088(8) 0.0209(3) Uani 1 1 d . . . . .
C39 C 0.4735(2) 0.78455(10) 0.68795(10) 0.0298(4) Uani 1 1 d . . . . .
H39A H 0.422041 0.823927 0.678309 0.045 Uiso 1 1 calc R U . . .
H39B H 0.540276 0.802117 0.725383 0.045 Uiso 1 1 calc R U . . .
H39C H 0.407969 0.751695 0.699464 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6220(3) 0.77300(12) 0.45635(10) 0.0392(5) Uani 1 1 d . . . . .
H40A H 0.715715 0.789405 0.450175 0.059 Uiso 1 1 calc R U . . .
H40B H 0.557474 0.812348 0.462986 0.059 Uiso 1 1 calc R U . . .
H40C H 0.591106 0.736546 0.416814 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7949(2) 0.59182(10) 0.57039(10) 0.0284(4) Uani 1 1 d . . . . .
H41A H 0.845333 0.579032 0.529046 0.043 Uiso 1 1 calc R U . . .
H41B H 0.734808 0.552525 0.573261 0.043 Uiso 1 1 calc R U . . .
H41C H 0.861770 0.602776 0.608532 0.043 Uiso 1 1 calc R U . . .
C42 C 0.09999(16) -0.03004(8) 0.71847(8) 0.0134(3) Uani 1 1 d . . . . .
C43 C -0.00930(16) -0.07704(8) 0.68767(8) 0.0155(3) Uani 1 1 d . . . . .
C44 C -0.01574(18) -0.14357(9) 0.69988(9) 0.0203(3) Uani 1 1 d . . . . .
H44 H -0.088294 -0.175261 0.678839 0.024 Uiso 1 1 calc R U . . .
C45 C 0.08063(18) -0.16408(9) 0.74165(9) 0.0217(3) Uani 1 1 d . . . . .
H45 H 0.076095 -0.209916 0.748375 0.026 Uiso 1 1 calc R U . . .
C46 C 0.18424(18) -0.11741(9) 0.77382(9) 0.0195(3) Uani 1 1 d . . . . .
H46 H 0.248780 -0.131233 0.803755 0.023 Uiso 1 1 calc R U . . .
C47 C 0.19617(16) -0.05065(8) 0.76334(8) 0.0152(3) Uani 1 1 d . . . . .
C48 C -0.12465(17) -0.05720(9) 0.64426(8) 0.0181(3) Uani 1 1 d . . . . .
H48 H -0.099700 -0.010549 0.636899 0.022 Uiso 1 1 calc R U . . .
C49 C -0.1426(2) -0.10931(10) 0.57610(9) 0.0271(4) Uani 1 1 d . . . . .
H49A H -0.216339 -0.093269 0.549738 0.041 Uiso 1 1 calc R U . . .
H49B H -0.168110 -0.155508 0.581861 0.041 Uiso 1 1 calc R U . . .
H49C H -0.054950 -0.112562 0.552998 0.041 Uiso 1 1 calc R U . . .
C50 C -0.26249(18) -0.04936(10) 0.68017(10) 0.0264(4) Uani 1 1 d . . . . .
H50A H -0.335329 -0.034604 0.652454 0.040 Uiso 1 1 calc R U . . .
H50B H -0.250972 -0.014046 0.722753 0.040 Uiso 1 1 calc R U . . .
H50C H -0.289214 -0.094404 0.688225 0.040 Uiso 1 1 calc R U . . .
C51 C 0.30912(17) -0.00183(8) 0.80290(8) 0.0173(3) Uani 1 1 d . . . . .
H51 H 0.311253 0.041263 0.785884 0.021 Uiso 1 1 calc R U . . .
C52 C 0.45420(17) -0.03418(9) 0.79607(9) 0.0222(3) Uani 1 1 d . . . . .
H52A H 0.473704 -0.051181 0.748814 0.033 Uiso 1 1 calc R U . . .
H52B H 0.457629 -0.073414 0.817080 0.033 Uiso 1 1 calc R U . . .
H52C H 0.524124 0.001341 0.817951 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2749(2) 0.02022(10) 0.87663(9) 0.0255(4) Uani 1 1 d . . . . .
H53A H 0.182944 0.041921 0.881167 0.038 Uiso 1 1 calc R U . . .
H53B H 0.345386 0.053960 0.901207 0.038 Uiso 1 1 calc R U . . .
H53C H 0.274402 -0.021141 0.894656 0.038 Uiso 1 1 calc R U . . .
C54 C 0.20659(17) 0.04038(9) 0.64842(8) 0.0172(3) Uani 1 1 d . . . . .
C55 C 0.3236(2) -0.01308(11) 0.63998(10) 0.0307(4) Uani 1 1 d . . . . .
H55A H 0.283555 -0.060266 0.633022 0.046 Uiso 1 1 calc R U . . .
H55B H 0.385207 -0.002517 0.680079 0.046 Uiso 1 1 calc R U . . .
H55C H 0.377245 -0.010732 0.601420 0.046 Uiso 1 1 calc R U . . .
C56 C 0.2730(2) 0.11357(10) 0.66423(10) 0.0307(4) Uani 1 1 d . . . . .
H56A H 0.334366 0.116850 0.628549 0.046 Uiso 1 1 calc R U . . .
H56B H 0.327360 0.122133 0.706463 0.046 Uiso 1 1 calc R U . . .
H56C H 0.199737 0.148667 0.667826 0.046 Uiso 1 1 calc R U . . .
C57 C 0.1252(2) 0.02735(10) 0.58148(9) 0.0250(4) Uani 1 1 d . . . . .
H57A H 0.187254 0.034269 0.547303 0.038 Uiso 1 1 calc R U . . .
H57B H 0.047862 0.060250 0.585290 0.038 Uiso 1 1 calc R U . . .
H57C H 0.088325 -0.020806 0.569005 0.038 Uiso 1 1 calc R U . . .
C58 C -0.04077(16) 0.13450(8) 0.87783(8) 0.0143(3) Uani 1 1 d . . . . .
C59 C 0.07328(17) 0.18055(8) 0.90306(8) 0.0164(3) Uani 1 1 d . . . . .
C60 C 0.13733(18) 0.18027(9) 0.96445(8) 0.0204(3) Uani 1 1 d . . . . .
H60 H 0.214312 0.210915 0.981030 0.024 Uiso 1 1 calc R U . . .
C61 C 0.09102(19) 0.13631(9) 1.00157(9) 0.0221(3) Uani 1 1 d . . . . .
H61 H 0.134242 0.137537 1.043757 0.026 Uiso 1 1 calc R U . . .
C62 C -0.01871(18) 0.09057(9) 0.97676(8) 0.0195(3) Uani 1 1 d . . . . .
H62 H -0.049794 0.060106 1.002235 0.023 Uiso 1 1 calc R U . . .
C63 C -0.08509(17) 0.08794(8) 0.91526(8) 0.0154(3) Uani 1 1 d . . . . .
C64 C 0.13065(18) 0.23176(9) 0.86697(9) 0.0191(3) Uani 1 1 d . . . . .
H64 H 0.074516 0.226511 0.824404 0.023 Uiso 1 1 calc R U . . .
C65 C 0.2828(2) 0.21604(10) 0.84995(10) 0.0285(4) Uani 1 1 d . . . . .
H65A H 0.290272 0.167181 0.824361 0.043 Uiso 1 1 calc R U . . .
H65B H 0.340513 0.223644 0.891144 0.043 Uiso 1 1 calc R U . . .
H65C H 0.314903 0.247227 0.823454 0.043 Uiso 1 1 calc R U . . .
C66 C 0.1184(2) 0.30770(9) 0.90843(10) 0.0257(4) Uani 1 1 d . . . . .
H66A H 0.147239 0.339803 0.882191 0.039 Uiso 1 1 calc R U . . .
H66B H 0.178626 0.314932 0.948815 0.039 Uiso 1 1 calc R U . . .
H66C H 0.021535 0.316856 0.920752 0.039 Uiso 1 1 calc R U . . .
C67 C -0.19870(17) 0.03271(9) 0.88913(8) 0.0174(3) Uani 1 1 d . . . . .
H67 H -0.255013 0.047188 0.853475 0.021 Uiso 1 1 calc R U . . .
C68 C -0.13302(19) -0.03801(9) 0.85810(9) 0.0217(3) Uani 1 1 d . . . . .
H68A H -0.206716 -0.072982 0.840350 0.033 Uiso 1 1 calc R U . . .
H68B H -0.076194 -0.052938 0.892106 0.033 Uiso 1 1 calc R U . . .
H68C H -0.074091 -0.033401 0.821961 0.033 Uiso 1 1 calc R U . . .
C69 C -0.2976(2) 0.02489(10) 0.94323(9) 0.0262(4) Uani 1 1 d . . . . .
H69A H -0.373735 -0.007684 0.923011 0.039 Uiso 1 1 calc R U . . .
H69B H -0.336023 0.070722 0.964423 0.039 Uiso 1 1 calc R U . . .
H69C H -0.246109 0.006661 0.976754 0.039 Uiso 1 1 calc R U . . .
C70 C -0.24092(17) 0.18150(9) 0.82243(8) 0.0187(3) Uani 1 1 d . . . . .
C71 C -0.2099(2) 0.25215(9) 0.80669(10) 0.0252(4) Uani 1 1 d . . . . .
H71A H -0.174926 0.243690 0.761715 0.038 Uiso 1 1 calc R U . . .
H71B H -0.139457 0.278271 0.838974 0.038 Uiso 1 1 calc R U . . .
H71C H -0.295505 0.279439 0.809365 0.038 Uiso 1 1 calc R U . . .
C72 C -0.2988(2) 0.19828(11) 0.89239(9) 0.0308(4) Uani 1 1 d . . . . .
H72A H -0.380556 0.228149 0.893766 0.046 Uiso 1 1 calc R U . . .
H72B H -0.227177 0.222826 0.924907 0.046 Uiso 1 1 calc R U . . .
H72C H -0.325690 0.154585 0.903179 0.046 Uiso 1 1 calc R U . . .
C73 C -0.35369(18) 0.14304(10) 0.77248(9) 0.0234(4) Uani 1 1 d . . . . .
H73A H -0.319443 0.134069 0.727339 0.035 Uiso 1 1 calc R U . . .
H73B H -0.437132 0.171981 0.775693 0.035 Uiso 1 1 calc R U . . .
H73C H -0.376823 0.098407 0.782374 0.035 Uiso 1 1 calc R U . . .
C74 C -0.09826(18) 0.18213(8) 0.62380(8) 0.0177(3) Uani 1 1 d . . . . .
C75 C -0.19565(18) 0.15203(9) 0.56973(8) 0.0204(3) Uani 1 1 d . . . . .
C76 C -0.2055(2) 0.18034(10) 0.51538(9) 0.0259(4) Uani 1 1 d . . . . .
H76 H -0.268057 0.159323 0.479230 0.031 Uiso 1 1 calc R U . . .
C77 C -0.1269(2) 0.23864(10) 0.51179(9) 0.0268(4) Uani 1 1 d . . . . .
C78 C -0.0391(2) 0.27059(10) 0.56582(10) 0.0255(4) Uani 1 1 d . . . . .
H78 H 0.011681 0.311574 0.564389 0.031 Uiso 1 1 calc R U . . .
C79 C -0.02308(19) 0.24462(9) 0.62174(9) 0.0214(3) Uani 1 1 d . . . . .
C80 C -0.2832(2) 0.08977(10) 0.57210(10) 0.0281(4) Uani 1 1 d . . . . .
H80A H -0.343549 0.076118 0.531694 0.042 Uiso 1 1 calc R U . . .
H80B H -0.340679 0.101783 0.611207 0.042 Uiso 1 1 calc R U . . .
H80C H -0.222567 0.050662 0.574951 0.042 Uiso 1 1 calc R U . . .
C81 C -0.1400(3) 0.26713(13) 0.45101(11) 0.0399(5) Uani 1 1 d . . . . .
H81A H -0.121186 0.229810 0.411304 0.060 Uiso 1 1 calc R U . . .
H81B H -0.072683 0.305643 0.455373 0.060 Uiso 1 1 calc R U . . .
H81C H -0.234580 0.284452 0.446858 0.060 Uiso 1 1 calc R U . . .
C82 C 0.0700(2) 0.28214(10) 0.67950(10) 0.0296(4) Uani 1 1 d . . . . .
H82A H 0.144631 0.250896 0.686946 0.044 Uiso 1 1 calc R U . . .
H82B H 0.015417 0.296131 0.719485 0.044 Uiso 1 1 calc R U . . .
H82C H 0.110664 0.323926 0.669805 0.044 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 1.7612(14) . ?
Fe1 N1 1.9090(13) . ?
Fe1 N2 1.9097(13) . ?
Fe2 N6 1.7590(14) . ?
Fe2 N5 1.9047(13) . ?
Fe2 N4 1.9084(13) . ?
N1 C1 1.4380(19) . ?
N1 C13 1.518(2) . ?
N2 C17 1.4339(19) . ?
N2 C29 1.513(2) . ?
N3 C33 1.333(2) . ?
N4 C42 1.4354(19) . ?
N4 C54 1.5090(19) . ?
N5 C58 1.433(2) . ?
N5 C70 1.516(2) . ?
N6 C74 1.337(2) . ?
C1 C6 1.418(2) . ?
C1 C2 1.418(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.517(2) . ?
C3 C4 1.381(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.400(2) . ?
C6 C10 1.522(2) . ?
C7 C9 1.526(2) . ?
C7 C8 1.537(2) . ?
C10 C12 1.533(3) . ?
C10 C11 1.534(2) . ?
C13 C15 1.523(2) . ?
C13 C16 1.531(2) . ?
C13 C14 1.537(2) . ?
C17 C18 1.417(2) . ?
C17 C22 1.419(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.517(2) . ?
C19 C20 1.382(2) . ?
C20 C21 1.383(2) . ?
C21 C22 1.397(2) . ?
C22 C26 1.519(2) . ?
C23 C24 1.530(2) . ?
C23 C25 1.534(2) . ?
C26 C27 1.532(2) . ?
C26 C28 1.534(2) . ?
C29 C30 1.530(2) . ?
C29 C31 1.531(2) . ?
C29 C32 1.533(2) . ?
C33 C34 1.436(2) . ?
C33 C38 1.442(2) . ?
C34 C35 1.387(2) . ?
C34 C39 1.500(3) . ?
C35 C36 1.391(3) . ?
C36 C37 1.396(3) . ?
C36 C40 1.504(2) . ?
C37 C38 1.379(2) . ?
C38 C41 1.499(3) . ?
C42 C43 1.418(2) . ?
C42 C47 1.419(2) . ?
C43 C44 1.399(2) . ?
C43 C48 1.516(2) . ?
C44 C45 1.375(3) . ?
C45 C46 1.384(2) . ?
C46 C47 1.393(2) . ?
C47 C51 1.517(2) . ?
C48 C49 1.528(2) . ?
C48 C50 1.534(2) . ?
C51 C52 1.531(2) . ?
C51 C53 1.533(2) . ?
C54 C56 1.528(2) . ?
C54 C55 1.528(2) . ?
C54 C57 1.532(2) . ?
C58 C59 1.417(2) . ?
C58 C63 1.419(2) . ?
C59 C60 1.396(2) . ?
C59 C64 1.516(2) . ?
C60 C61 1.381(2) . ?
C61 C62 1.381(2) . ?
C62 C63 1.395(2) . ?
C63 C67 1.523(2) . ?
C64 C65 1.531(3) . ?
C64 C66 1.534(2) . ?
C67 C68 1.530(2) . ?
C67 C69 1.537(2) . ?
C70 C73 1.528(2) . ?
C70 C72 1.534(2) . ?
C70 C71 1.540(2) . ?
C74 C79 1.437(2) . ?
C74 C75 1.438(2) . ?
C75 C76 1.381(2) . ?
C75 C80 1.498(3) . ?
C76 C77 1.393(3) . ?
C77 C78 1.391(3) . ?
C77 C81 1.508(3) . ?
C78 C79 1.387(2) . ?
C79 C82 1.500(3) . ?

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 114.82(6) . . ?
N3 Fe1 N2 113.74(6) . . ?
N1 Fe1 N2 131.44(6) . . ?
N6 Fe2 N5 114.51(6) . . ?
N6 Fe2 N4 114.26(6) . . ?
N5 Fe2 N4 131.22(6) . . ?
C1 N1 C13 115.92(12) . . ?
C1 N1 Fe1 120.76(10) . . ?
C13 N1 Fe1 120.49(10) . . ?
C17 N2 C29 115.57(12) . . ?
C17 N2 Fe1 119.48(10) . . ?
C29 N2 Fe1 121.74(10) . . ?
C33 N3 Fe1 170.09(13) . . ?
C42 N4 C54 115.88(12) . . ?
C42 N4 Fe2 119.56(10) . . ?
C54 N4 Fe2 121.26(10) . . ?
C58 N5 C70 116.03(12) . . ?
C58 N5 Fe2 121.38(10) . . ?
C70 N5 Fe2 120.63(10) . . ?
C74 N6 Fe2 170.95(13) . . ?
C6 C1 C2 119.02(14) . . ?
C6 C1 N1 120.23(14) . . ?
C2 C1 N1 120.75(14) . . ?
C3 C2 C1 119.17(15) . . ?
C3 C2 C7 118.17(15) . . ?
C1 C2 C7 122.62(14) . . ?
C4 C3 C2 121.75(16) . . ?
C5 C4 C3 119.20(16) . . ?
C4 C5 C6 121.65(16) . . ?
C5 C6 C1 119.14(15) . . ?
C5 C6 C10 117.05(15) . . ?
C1 C6 C10 123.76(14) . . ?
C2 C7 C9 110.59(14) . . ?
C2 C7 C8 112.56(14) . . ?
C9 C7 C8 109.73(15) . . ?
C6 C10 C12 110.09(14) . . ?
C6 C10 C11 112.35(15) . . ?
C12 C10 C11 109.93(15) . . ?
N1 C13 C15 108.97(13) . . ?
N1 C13 C16 112.79(13) . . ?
C15 C13 C16 107.90(15) . . ?
N1 C13 C14 110.55(14) . . ?
C15 C13 C14 108.71(14) . . ?
C16 C13 C14 107.81(15) . . ?
C18 C17 C22 118.97(14) . . ?
C18 C17 N2 120.39(14) . . ?
C22 C17 N2 120.64(14) . . ?
C19 C18 C17 119.03(15) . . ?
C19 C18 C23 118.29(14) . . ?
C17 C18 C23 122.66(14) . . ?
C20 C19 C18 121.85(16) . . ?
C19 C20 C21 119.33(15) . . ?
C20 C21 C22 121.13(15) . . ?
C21 C22 C17 119.60(15) . . ?
C21 C22 C26 117.60(14) . . ?
C17 C22 C26 122.73(14) . . ?
C18 C23 C24 110.39(14) . . ?
C18 C23 C25 112.94(14) . . ?
C24 C23 C25 109.19(14) . . ?
C22 C26 C27 110.05(14) . . ?
C22 C26 C28 112.74(14) . . ?
C27 C26 C28 109.95(14) . . ?
N2 C29 C30 108.14(13) . . ?
N2 C29 C31 111.92(13) . . ?
C30 C29 C31 109.03(14) . . ?
N2 C29 C32 112.57(13) . . ?
C30 C29 C32 107.77(15) . . ?
C31 C29 C32 107.29(14) . . ?
N3 C33 C34 120.96(16) . . ?
N3 C33 C38 120.75(16) . . ?
C34 C33 C38 118.27(15) . . ?
C35 C34 C33 119.27(17) . . ?
C35 C34 C39 120.34(17) . . ?
C33 C34 C39 120.38(16) . . ?
C34 C35 C36 122.21(18) . . ?
C35 C36 C37 118.41(16) . . ?
C35 C36 C40 121.19(19) . . ?
C37 C36 C40 120.38(19) . . ?
C38 C37 C36 122.50(17) . . ?
C37 C38 C33 119.10(17) . . ?
C37 C38 C41 120.78(17) . . ?
C33 C38 C41 120.11(15) . . ?
C43 C42 C47 118.93(14) . . ?
C43 C42 N4 120.62(14) . . ?
C47 C42 N4 120.45(14) . . ?
C44 C43 C42 119.26(15) . . ?
C44 C43 C48 117.94(14) . . ?
C42 C43 C48 122.74(14) . . ?
C45 C44 C43 121.47(16) . . ?
C44 C45 C46 119.45(15) . . ?
C45 C46 C47 121.57(16) . . ?
C46 C47 C42 119.23(15) . . ?
C46 C47 C51 118.00(15) . . ?
C42 C47 C51 122.72(14) . . ?
C43 C48 C49 112.92(14) . . ?
C43 C48 C50 110.21(14) . . ?
C49 C48 C50 110.23(15) . . ?
C47 C51 C52 112.99(14) . . ?
C47 C51 C53 110.19(14) . . ?
C52 C51 C53 109.37(14) . . ?
N4 C54 C56 107.93(13) . . ?
N4 C54 C55 112.89(13) . . ?
C56 C54 C55 108.05(16) . . ?
N4 C54 C57 111.98(13) . . ?
C56 C54 C57 108.64(15) . . ?
C55 C54 C57 107.21(15) . . ?
C59 C58 C63 118.82(14) . . ?
C59 C58 N5 120.05(14) . . ?
C63 C58 N5 121.11(14) . . ?
C60 C59 C58 119.58(15) . . ?
C60 C59 C64 117.05(15) . . ?
C58 C59 C64 123.37(15) . . ?
C61 C60 C59 121.31(16) . . ?
C62 C61 C60 119.36(16) . . ?
C61 C62 C63 121.68(16) . . ?
C62 C63 C58 119.21(15) . . ?
C62 C63 C67 118.59(14) . . ?
C58 C63 C67 122.14(14) . . ?
C59 C64 C65 111.09(14) . . ?
C59 C64 C66 111.19(14) . . ?
C65 C64 C66 109.84(15) . . ?
C63 C67 C68 109.94(14) . . ?
C63 C67 C69 112.80(14) . . ?
C68 C67 C69 109.73(14) . . ?
N5 C70 C73 109.08(13) . . ?
N5 C70 C72 112.87(14) . . ?
C73 C70 C72 108.74(15) . . ?
N5 C70 C71 110.95(14) . . ?
C73 C70 C71 108.15(14) . . ?
C72 C70 C71 106.92(15) . . ?
N6 C74 C79 121.31(16) . . ?
N6 C74 C75 120.38(16) . . ?
C79 C74 C75 118.30(15) . . ?
C76 C75 C74 119.30(17) . . ?
C76 C75 C80 120.66(17) . . ?
C74 C75 C80 120.02(15) . . ?
C75 C76 C77 122.24(18) . . ?
C78 C77 C76 118.60(16) . . ?
C78 C77 C81 121.1(2) . . ?
C76 C77 C81 120.32(19) . . ?
C79 C78 C77 122.20(18) . . ?
C78 C79 C74 119.12(17) . . ?
C78 C79 C82 120.14(17) . . ?
C74 C79 C82 120.74(16) . . ?

_refine_diff_density_max         1.046
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Metastable as a solid and in solution'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_20DEC20
_database_code_depnum_ccdc_archive 'CCDC 2122026'
loop_
_audit_author_name
_audit_author_address
'Hsin-Kuan Liu'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 Li2 N2'
_chemical_formula_weight         478.63

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'

_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                   8.9896(5)
_cell_length_b                   9.3153(5)
_cell_length_c                   10.4649(6)
_cell_angle_alpha                74.635(3)
_cell_angle_beta                 87.557(3)
_cell_angle_gamma                62.337(2)
_cell_volume                     745.10(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4759
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.95

_exptl_crystal_description       bulk
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24443
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3697
_reflns_number_gt                2878
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+0.4272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3697
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.5630(5) 0.3610(4) 0.4977(3) 0.0357(8) Uani 1 1 d . . . . .
N1 N 0.44520(17) 0.44880(17) 0.64403(13) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.5786(2) 0.4225(2) 0.73113(15) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.5792(2) 0.5584(2) 0.77040(15) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.7196(2) 0.5328(2) 0.84309(17) 0.0240(4) Uani 1 1 d . . . . .
H3 H 0.716964 0.624430 0.868623 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8629(2) 0.3777(2) 0.87927(18) 0.0262(4) Uani 1 1 d . . . . .
H4 H 0.956977 0.362373 0.929955 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8666(2) 0.2456(2) 0.84029(17) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.965461 0.139316 0.863448 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7293(2) 0.2641(2) 0.76790(15) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.4319(2) 0.7367(2) 0.73098(17) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.337589 0.731426 0.688533 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3663(3) 0.8056(2) 0.85061(19) 0.0297(4) Uani 1 1 d . . . . .
H8A H 0.262068 0.912622 0.821768 0.045 Uiso 1 1 calc R U . . .
H8B H 0.451311 0.824027 0.889011 0.045 Uiso 1 1 calc R U . . .
H8C H 0.343411 0.724177 0.917719 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4746(3) 0.8583(2) 0.62882(19) 0.0323(4) Uani 1 1 d . . . . .
H9A H 0.509703 0.816849 0.550100 0.048 Uiso 1 1 calc R U . . .
H9B H 0.566741 0.866861 0.667252 0.048 Uiso 1 1 calc R U . . .
H9C H 0.375116 0.969704 0.603127 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7495(2) 0.1125(2) 0.72525(17) 0.0244(4) Uani 1 1 d . . . . .
H10 H 0.637337 0.141890 0.683594 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8746(3) 0.0736(3) 0.6209(2) 0.0363(5) Uani 1 1 d . . . . .
H11A H 0.839884 0.174331 0.545232 0.054 Uiso 1 1 calc R U . . .
H11B H 0.877287 -0.018329 0.590414 0.054 Uiso 1 1 calc R U . . .
H11C H 0.987193 0.039688 0.659833 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8005(3) -0.0447(2) 0.8427(2) 0.0320(4) Uani 1 1 d . . . . .
H12A H 0.802559 -0.135701 0.811221 0.048 Uiso 1 1 calc R U . . .
H12B H 0.718732 -0.018900 0.908977 0.048 Uiso 1 1 calc R U . . .
H12C H 0.912841 -0.080187 0.883061 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3040(2) 0.4235(2) 0.70471(16) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.1945(3) 0.5546(3) 0.7769(3) 0.0441(6) Uani 1 1 d . . . . .
H14A H 0.145048 0.667354 0.713835 0.066 Uiso 1 1 calc R U . . .
H14B H 0.264108 0.550128 0.848878 0.066 Uiso 1 1 calc R U . . .
H14C H 0.104100 0.530323 0.814208 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1929(3) 0.4382(4) 0.5915(2) 0.0468(6) Uani 1 1 d . . . . .
H15A H 0.156868 0.547315 0.525066 0.070 Uiso 1 1 calc R U . . .
H15B H 0.093460 0.429785 0.626416 0.070 Uiso 1 1 calc R U . . .
H15C H 0.256599 0.347047 0.550017 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3597(3) 0.2512(3) 0.8051(2) 0.0386(5) Uani 1 1 d . . . . .
H16A H 0.414767 0.162487 0.759847 0.058 Uiso 1 1 calc R U . . .
H16B H 0.260865 0.245755 0.844375 0.058 Uiso 1 1 calc R U . . .
H16C H 0.439087 0.235015 0.875463 0.058 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
Li1 N1 1.959(3) 2_666 ?
Li1 N1 1.964(3) . ?
Li1 Li1 2.308(6) 2_666 ?
Li1 C1 2.596(4) 2_666 ?
Li1 C1 2.676(4) . ?
Li1 C10 2.767(4) . ?
Li1 C7 2.768(4) 2_666 ?
N1 C1 1.425(2) . ?
N1 C13 1.483(2) . ?
C1 C6 1.431(2) . ?
C1 C2 1.433(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.524(2) . ?
C3 C4 1.383(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.393(2) . ?
C6 C10 1.522(2) . ?
C7 C9 1.517(2) . ?
C7 C8 1.529(2) . ?
C10 C11 1.522(3) . ?
C10 C12 1.528(2) . ?
C13 C15 1.519(3) . ?
C13 C16 1.528(2) . ?
C13 C14 1.530(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Li1 N1 107.93(15) 2_666 . ?
N1 Li1 Li1 54.06(13) 2_666 2_666 ?
N1 Li1 Li1 53.87(13) . 2_666 ?
N1 Li1 C1 32.85(8) 2_666 2_666 ?
N1 Li1 C1 110.92(15) . 2_666 ?
Li1 Li1 C1 65.84(15) 2_666 2_666 ?
N1 Li1 C1 107.98(15) 2_666 . ?
N1 Li1 C1 31.24(7) . . ?
Li1 Li1 C1 62.26(15) 2_666 . ?
C1 Li1 C1 128.10(13) 2_666 . ?
N1 Li1 C10 144.0(2) 2_666 . ?
N1 Li1 C10 75.81(11) . . ?
Li1 Li1 C10 118.6(2) 2_666 . ?
C1 Li1 C10 172.83(15) 2_666 . ?
C1 Li1 C10 56.62(8) . . ?
N1 Li1 C7 76.76(11) 2_666 2_666 ?
N1 Li1 C7 151.3(2) . 2_666 ?
Li1 Li1 C7 123.5(2) 2_666 2_666 ?
C1 Li1 C7 57.68(8) 2_666 2_666 ?
C1 Li1 C7 174.20(14) . 2_666 ?
C10 Li1 C7 117.57(12) . 2_666 ?
C1 N1 C13 117.86(12) . . ?
C1 N1 Li1 98.94(15) . 2_666 ?
C13 N1 Li1 129.10(15) . 2_666 ?
C1 N1 Li1 103.14(15) . . ?
C13 N1 Li1 125.43(15) . . ?
Li1 N1 Li1 72.07(15) 2_666 . ?
N1 C1 C6 121.04(14) . . ?
N1 C1 C2 121.78(14) . . ?
C6 C1 C2 116.59(14) . . ?
N1 C1 Li1 48.21(11) . 2_666 ?
C6 C1 Li1 132.27(13) . 2_666 ?
C2 C1 Li1 86.74(12) . 2_666 ?
N1 C1 Li1 45.62(11) . . ?
C6 C1 Li1 86.94(12) . . ?
C2 C1 Li1 134.72(12) . . ?
Li1 C1 Li1 51.90(13) 2_666 . ?
C3 C2 C1 120.44(15) . . ?
C3 C2 C7 117.11(14) . . ?
C1 C2 C7 122.40(14) . . ?
C4 C3 C2 121.90(16) . . ?
C5 C4 C3 118.72(16) . . ?
C4 C5 C6 121.72(16) . . ?
C5 C6 C1 120.60(15) . . ?
C5 C6 C10 117.36(15) . . ?
C1 C6 C10 121.99(15) . . ?
C9 C7 C2 112.16(15) . . ?
C9 C7 C8 109.97(15) . . ?
C2 C7 C8 112.75(14) . . ?
C9 C7 Li1 77.56(12) . 2_666 ?
C2 C7 Li1 78.95(11) . 2_666 ?
C8 C7 Li1 160.51(15) . 2_666 ?
C11 C10 C6 111.75(16) . . ?
C11 C10 C12 109.96(15) . . ?
C6 C10 C12 112.59(14) . . ?
C11 C10 Li1 77.80(13) . . ?
C6 C10 Li1 82.00(11) . . ?
C12 C10 Li1 157.57(16) . . ?
N1 C13 C15 106.67(14) . . ?
N1 C13 C16 114.01(14) . . ?
C15 C13 C16 107.99(17) . . ?
N1 C13 C14 113.92(14) . . ?
C15 C13 C14 107.82(17) . . ?
C16 C13 C14 106.16(16) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.048


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_21may70_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2119691'
loop_
_audit_author_name
_audit_author_address
'Hsin-Kuan Liu'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 Fe N2'
_chemical_formula_weight         520.60

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   9.3375(14)
_cell_length_b                   15.828(2)
_cell_length_c                   21.069(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.519(8)
_cell_angle_gamma                90
_cell_volume                     3093.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4059
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.21

_exptl_crystal_description       pallet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.508
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23153
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         26.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3220
_reflns_number_gt                2696
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+90.4149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3220
_refine_ls_number_parameters     166
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.1255
_refine_ls_wR_factor_ref         0.3290
_refine_ls_wR_factor_gt          0.3210
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.179
_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 0.500000 0.23278(10) 0.750000 0.0178(4) Uani 1 2 d S T P . .
N1 N 0.5189(6) 0.2364(4) 0.6631(3) 0.0155(11) Uani 1 1 d . . . . .
C1 C 0.4498(7) 0.3059(4) 0.6295(3) 0.0158(13) Uani 1 1 d . . . . .
C2 C 0.2982(8) 0.3045(5) 0.6118(3) 0.0203(15) Uani 1 1 d . . . . .
C3 C 0.2325(9) 0.3743(5) 0.5801(4) 0.0232(16) Uani 1 1 d . . . . .
H3 H 0.131078 0.374039 0.568693 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3124(10) 0.4445(5) 0.5648(4) 0.0301(19) Uani 1 1 d . . . . .
H4 H 0.266622 0.489783 0.540815 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4566(10) 0.4475(4) 0.5844(4) 0.0287(18) Uani 1 1 d . . . . .
H5 H 0.510473 0.496034 0.575173 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5257(8) 0.3803(4) 0.6178(3) 0.0189(14) Uani 1 1 d . . . . .
C7 C 0.2035(7) 0.2334(5) 0.6300(4) 0.0234(15) Uani 1 1 d . . . . .
H7 H 0.268215 0.185554 0.645396 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1008(8) 0.2009(6) 0.5750(4) 0.0295(18) Uani 1 1 d . . . . .
H8A H 0.030031 0.244782 0.561237 0.044 Uiso 1 1 calc R U . . .
H8B H 0.050777 0.150762 0.588683 0.044 Uiso 1 1 calc R U . . .
H8C H 0.154807 0.185871 0.539370 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1192(10) 0.2600(7) 0.6862(4) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.060704 0.310082 0.673947 0.058 Uiso 1 1 calc R U . . .
H9B H 0.187432 0.273174 0.723761 0.058 Uiso 1 1 calc R U . . .
H9C H 0.056187 0.213638 0.696437 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6850(9) 0.3916(4) 0.6453(4) 0.0252(17) Uani 1 1 d . . . . .
H10 H 0.722018 0.335645 0.661969 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7804(10) 0.4212(6) 0.5952(5) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.772766 0.381059 0.559558 0.060 Uiso 1 1 calc R U . . .
H11B H 0.880758 0.424296 0.614522 0.060 Uiso 1 1 calc R U . . .
H11C H 0.748628 0.477150 0.579449 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6966(11) 0.4541(6) 0.7012(5) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.668689 0.510574 0.685335 0.064 Uiso 1 1 calc R U . . .
H12B H 0.796202 0.455382 0.721715 0.064 Uiso 1 1 calc R U . . .
H12C H 0.632377 0.436139 0.732363 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5860(7) 0.1687(4) 0.6269(3) 0.0169(14) Uani 1 1 d . . . . .
C14 C 0.4770(9) 0.1292(6) 0.5765(5) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.435976 0.173153 0.547100 0.059 Uiso 1 1 calc R U . . .
H14B H 0.399848 0.102505 0.597239 0.059 Uiso 1 1 calc R U . . .
H14C H 0.524976 0.086552 0.552642 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7069(13) 0.1999(7) 0.5917(6) 0.061(4) Uani 1 1 d . . . . .
H15A H 0.737062 0.154724 0.564333 0.091 Uiso 1 1 calc R U . . .
H15B H 0.788487 0.216640 0.622536 0.091 Uiso 1 1 calc R U . . .
H15C H 0.673855 0.248635 0.565349 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6360(16) 0.1004(7) 0.6751(5) 0.066(4) Uani 1 1 d . U . . .
H16A H 0.673467 0.052196 0.652880 0.099 Uiso 1 1 calc R U . . .
H16B H 0.554642 0.081912 0.697235 0.099 Uiso 1 1 calc R U . . .
H16C H 0.712256 0.122976 0.706313 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.859(5) . ?
Fe1 N1 1.859(5) 2_656 ?
N1 C1 1.423(9) . ?
N1 C13 1.494(9) . ?
C1 C6 1.412(10) . ?
C1 C2 1.422(10) . ?
C2 C3 1.397(10) . ?
C2 C7 1.506(11) . ?
C3 C4 1.396(12) . ?
C4 C5 1.364(13) . ?
C5 C6 1.392(10) . ?
C6 C10 1.544(10) . ?
C7 C8 1.509(11) . ?
C7 C9 1.553(11) . ?
C10 C11 1.529(12) . ?
C10 C12 1.533(11) . ?
C13 C15 1.503(11) . ?
C13 C14 1.519(10) . ?
C13 C16 1.520(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 176.5(4) . 2_656 ?
C1 N1 C13 119.6(5) . . ?
C1 N1 Fe1 115.1(4) . . ?
C13 N1 Fe1 125.0(5) . . ?
C6 C1 C2 118.1(6) . . ?
C6 C1 N1 121.6(6) . . ?
C2 C1 N1 120.0(6) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C7 118.3(7) . . ?
C1 C2 C7 122.7(7) . . ?
C4 C3 C2 121.5(7) . . ?
C5 C4 C3 119.6(7) . . ?
C4 C5 C6 120.8(7) . . ?
C5 C6 C1 120.9(7) . . ?
C5 C6 C10 118.2(7) . . ?
C1 C6 C10 120.8(6) . . ?
C2 C7 C8 113.6(6) . . ?
C2 C7 C9 110.8(7) . . ?
C8 C7 C9 110.2(6) . . ?
C11 C10 C12 109.7(7) . . ?
C11 C10 C6 112.8(7) . . ?
C12 C10 C6 110.1(7) . . ?
N1 C13 C15 113.5(6) . . ?
N1 C13 C14 111.5(6) . . ?
C15 C13 C14 105.7(8) . . ?
N1 C13 C16 106.5(6) . . ?
C15 C13 C16 111.9(9) . . ?
C14 C13 C16 107.8(8) . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.172



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_21feb06_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2119693'
loop_
_audit_author_name
_audit_author_address
'Hsin-Kuan Liu'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H67 Fe N3'
_chemical_formula_weight         669.83

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'

_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                   9.9409(10)
_cell_length_b                   36.563(4)
_cell_length_c                   10.6275(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.047(3)
_cell_angle_gamma                90
_cell_volume                     3847.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.57

_exptl_crystal_description       bulk
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.423
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93618
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9568
_reflns_number_gt                7165
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+3.4611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9568
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.25709(3) 0.12628(2) 0.34594(3) 0.01675(8) Uani 1 1 d . . . . .
N1 N 0.24926(16) 0.07683(4) 0.39783(16) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.32548(15) 0.17206(4) 0.41280(15) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.10796(17) 0.15839(4) 0.23215(16) 0.0174(3) Uani 1 1 d . . . . .
H3A H 0.040(2) 0.1537(6) 0.277(2) 0.025(6) Uiso 1 1 d . . . . .
C1 C 0.1467(2) 0.05426(5) 0.33549(18) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.0106(2) 0.05718(5) 0.36314(19) 0.0203(4) Uani 1 1 d . . . . .
C3 C -0.0886(2) 0.03770(6) 0.2900(2) 0.0266(5) Uani 1 1 d . . . . .
H3 H -0.180122 0.039769 0.308204 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0569(2) 0.01559(6) 0.1923(2) 0.0305(5) Uani 1 1 d . . . . .
H4 H -0.126101 0.002737 0.143242 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0757(2) 0.01216(6) 0.1657(2) 0.0284(5) Uani 1 1 d . . . . .
H5 H 0.097086 -0.003275 0.098345 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1791(2) 0.03084(5) 0.23552(19) 0.0228(4) Uani 1 1 d . . . . .
C7 C -0.0339(2) 0.08033(6) 0.4710(2) 0.0235(4) Uani 1 1 d . . . . .
H7 H 0.046349 0.094399 0.508090 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1456(2) 0.10783(6) 0.4294(2) 0.0342(5) Uani 1 1 d . . . . .
H8A H -0.115781 0.123433 0.362275 0.051 Uiso 1 1 calc R U . . .
H8B H -0.165053 0.123018 0.501628 0.051 Uiso 1 1 calc R U . . .
H8C H -0.227448 0.094592 0.397848 0.051 Uiso 1 1 calc R U . . .
C9 C -0.0825(3) 0.05585(6) 0.5748(2) 0.0329(5) Uani 1 1 d . . . . .
H9A H -0.163883 0.042657 0.541760 0.049 Uiso 1 1 calc R U . . .
H9B H -0.103191 0.070967 0.646709 0.049 Uiso 1 1 calc R U . . .
H9C H -0.011522 0.038252 0.602174 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3224(2) 0.02687(6) 0.1997(2) 0.0283(5) Uani 1 1 d . . . . .
H10 H 0.384016 0.036301 0.271888 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3466(3) 0.04985(7) 0.0834(3) 0.0412(6) Uani 1 1 d . . . . .
H11A H 0.439973 0.046526 0.062666 0.062 Uiso 1 1 calc R U . . .
H11B H 0.330964 0.075711 0.101414 0.062 Uiso 1 1 calc R U . . .
H11C H 0.284501 0.042010 0.011813 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3612(3) -0.01319(7) 0.1776(3) 0.0450(7) Uani 1 1 d . . . . .
H12A H 0.311272 -0.022209 0.100176 0.067 Uiso 1 1 calc R U . . .
H12B H 0.338787 -0.028103 0.249434 0.067 Uiso 1 1 calc R U . . .
H12C H 0.458428 -0.014771 0.169032 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3358(2) 0.06322(5) 0.50971(19) 0.0199(4) Uani 1 1 d . . . . .
C14 C 0.3297(2) 0.02167(5) 0.5237(2) 0.0263(5) Uani 1 1 d . . . . .
H14A H 0.236212 0.014161 0.531795 0.039 Uiso 1 1 calc R U . . .
H14B H 0.386632 0.014155 0.599235 0.039 Uiso 1 1 calc R U . . .
H14C H 0.362297 0.010052 0.449036 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4808(2) 0.07531(6) 0.4958(2) 0.0278(5) Uani 1 1 d . . . . .
H15A H 0.512493 0.064112 0.420067 0.042 Uiso 1 1 calc R U . . .
H15B H 0.538923 0.067564 0.570323 0.042 Uiso 1 1 calc R U . . .
H15C H 0.483892 0.101997 0.488257 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2906(2) 0.07977(6) 0.6318(2) 0.0281(5) Uani 1 1 d . . . . .
H16A H 0.284208 0.106412 0.623011 0.042 Uiso 1 1 calc R U . . .
H16B H 0.356618 0.073653 0.702595 0.042 Uiso 1 1 calc R U . . .
H16C H 0.202142 0.069826 0.647634 0.042 Uiso 1 1 calc R U . . .
C17 C 0.46014(19) 0.18347(5) 0.44657(18) 0.0168(4) Uani 1 1 d . . . . .
C18 C 0.55070(19) 0.18847(5) 0.35218(19) 0.0198(4) Uani 1 1 d . . . . .
C19 C 0.6806(2) 0.20119(6) 0.3855(2) 0.0286(5) Uani 1 1 d . . . . .
H19 H 0.740714 0.204542 0.321752 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7243(2) 0.20909(7) 0.5098(2) 0.0328(5) Uani 1 1 d . . . . .
H20 H 0.812220 0.218692 0.530861 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6387(2) 0.20283(6) 0.6023(2) 0.0278(5) Uani 1 1 d . . . . .
H21 H 0.669433 0.207684 0.687888 0.033 Uiso 1 1 calc R U . . .
C22 C 0.50794(19) 0.18956(5) 0.57400(19) 0.0191(4) Uani 1 1 d . . . . .
C23 C 0.5094(2) 0.17961(6) 0.2149(2) 0.0253(4) Uani 1 1 d . . . . .
H23 H 0.408928 0.176774 0.206313 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5692(3) 0.14316(7) 0.1773(2) 0.0356(5) Uani 1 1 d . . . . .
H24A H 0.540267 0.137959 0.088591 0.053 Uiso 1 1 calc R U . . .
H24B H 0.537773 0.123626 0.230648 0.053 Uiso 1 1 calc R U . . .
H24C H 0.667992 0.144517 0.188562 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5437(3) 0.20991(7) 0.1246(2) 0.0414(6) Uani 1 1 d . . . . .
H25A H 0.506626 0.203756 0.038706 0.062 Uiso 1 1 calc R U . . .
H25B H 0.641964 0.212440 0.126531 0.062 Uiso 1 1 calc R U . . .
H25C H 0.504444 0.233018 0.150492 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4239(2) 0.18140(5) 0.68244(19) 0.0209(4) Uani 1 1 d . . . . .
H26 H 0.338024 0.169730 0.646473 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4958(2) 0.15421(6) 0.7753(2) 0.0284(5) Uani 1 1 d . . . . .
H27A H 0.522953 0.132617 0.729141 0.043 Uiso 1 1 calc R U . . .
H27B H 0.434302 0.146804 0.837907 0.043 Uiso 1 1 calc R U . . .
H27C H 0.575967 0.165811 0.818321 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3865(2) 0.21583(6) 0.7540(2) 0.0263(5) Uani 1 1 d . . . . .
H28A H 0.339563 0.233107 0.694838 0.040 Uiso 1 1 calc R U . . .
H28B H 0.468765 0.227259 0.793664 0.040 Uiso 1 1 calc R U . . .
H28C H 0.327198 0.209138 0.819292 0.040 Uiso 1 1 calc R U . . .
C29 C 0.21899(19) 0.20049(5) 0.39577(18) 0.0167(4) Uani 1 1 d . . . . .
C30 C 0.1131(2) 0.19558(6) 0.4912(2) 0.0237(4) Uani 1 1 d . . . . .
H30A H 0.037033 0.212130 0.469599 0.036 Uiso 1 1 calc R U . . .
H30B H 0.153857 0.201230 0.576270 0.036 Uiso 1 1 calc R U . . .
H30C H 0.080879 0.170238 0.488514 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2741(2) 0.23950(5) 0.4057(2) 0.0222(4) Uani 1 1 d . . . . .
H31A H 0.336478 0.243440 0.340582 0.033 Uiso 1 1 calc R U . . .
H31B H 0.322042 0.243167 0.489373 0.033 Uiso 1 1 calc R U . . .
H31C H 0.199127 0.256913 0.393687 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1490(2) 0.19680(5) 0.26156(19) 0.0195(4) Uani 1 1 d . . . . .
H32A H 0.068123 0.212705 0.253156 0.023 Uiso 1 1 calc R U . . .
H32B H 0.211269 0.205214 0.199781 0.023 Uiso 1 1 calc R U . . .
C33 C 0.06074(19) 0.15150(5) 0.09585(18) 0.0176(4) Uani 1 1 d . . . . .
C34 C -0.0557(2) 0.17712(6) 0.0502(2) 0.0234(4) Uani 1 1 d . . . . .
H34A H -0.130143 0.174546 0.105628 0.028 Uiso 1 1 calc R U . . .
H34B H -0.024100 0.202807 0.054735 0.028 Uiso 1 1 calc R U . . .
C35 C 0.1755(2) 0.15650(7) 0.0107(2) 0.0286(5) Uani 1 1 d . . . . .
H35A H 0.251375 0.140042 0.038561 0.034 Uiso 1 1 calc R U . . .
H35B H 0.208683 0.182025 0.016353 0.034 Uiso 1 1 calc R U . . .
C36 C 0.0103(2) 0.11212(5) 0.0862(2) 0.0242(4) Uani 1 1 d . . . . .
H36A H -0.064239 0.108810 0.141042 0.029 Uiso 1 1 calc R U . . .
H36B H 0.084408 0.095292 0.115908 0.029 Uiso 1 1 calc R U . . .
C37 C -0.1069(2) 0.16770(6) -0.0860(2) 0.0282(5) Uani 1 1 d . . . . .
H37 H -0.183205 0.184403 -0.114551 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0067(3) 0.17299(7) -0.1695(2) 0.0384(6) Uani 1 1 d . . . . .
H38A H 0.037773 0.198718 -0.164800 0.046 Uiso 1 1 calc R U . . .
H38B H -0.025643 0.167566 -0.258352 0.046 Uiso 1 1 calc R U . . .
C39 C 0.1234(2) 0.14761(8) -0.1267(2) 0.0368(6) Uani 1 1 d . . . . .
H39 H 0.198161 0.151058 -0.182671 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0750(2) 0.10797(7) -0.1351(2) 0.0363(6) Uani 1 1 d . . . . .
H40A H 0.043183 0.101962 -0.223532 0.044 Uiso 1 1 calc R U . . .
H40B H 0.150676 0.091351 -0.107801 0.044 Uiso 1 1 calc R U . . .
C41 C -0.0397(2) 0.10275(6) -0.0505(2) 0.0276(5) Uani 1 1 d . . . . .
H41 H -0.071107 0.076766 -0.055314 0.033 Uiso 1 1 calc R U . . .
C42 C -0.1564(2) 0.12805(6) -0.0942(2) 0.0269(5) Uani 1 1 d . . . . .
H42A H -0.231515 0.124674 -0.040034 0.032 Uiso 1 1 calc R U . . .
H42B H -0.189929 0.122150 -0.182309 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.8938(16) . ?
Fe1 N2 1.9193(15) . ?
Fe1 N3 2.1732(16) . ?
N1 C1 1.428(2) . ?
N1 C13 1.491(2) . ?
N2 C17 1.418(2) . ?
N2 C29 1.483(2) . ?
N3 C32 1.488(2) . ?
N3 C33 1.504(2) . ?
N3 H3A 0.88(2) . ?
C1 C2 1.414(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.522(3) . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.514(3) . ?
C7 C9 1.531(3) . ?
C7 C8 1.534(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.538(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.526(3) . ?
C13 C14 1.528(3) . ?
C13 C16 1.534(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C22 1.413(3) . ?
C17 C18 1.417(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.515(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C26 1.511(3) . ?
C23 C25 1.524(3) . ?
C23 C24 1.527(3) . ?
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 1.532(3) . ?
C26 C28 1.534(3) . ?
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 C31 1.528(3) . ?
C29 C30 1.535(3) . ?
C29 C32 1.537(3) . ?
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 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.525(3) . ?
C33 C35 1.528(3) . ?
C33 C34 1.534(3) . ?
C34 C37 1.531(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C39 1.540(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.531(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.510(3) . ?
C37 C42 1.531(3) . ?
C37 H37 1.0000 . ?
C38 C39 1.523(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.527(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.525(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 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
N1 Fe1 N2 138.34(7) . . ?
N1 Fe1 N3 129.37(7) . . ?
N2 Fe1 N3 86.38(6) . . ?
C1 N1 C13 121.02(15) . . ?
C1 N1 Fe1 117.55(12) . . ?
C13 N1 Fe1 121.02(12) . . ?
C17 N2 C29 118.18(15) . . ?
C17 N2 Fe1 130.25(12) . . ?
C29 N2 Fe1 109.90(11) . . ?
C32 N3 C33 114.64(15) . . ?
C32 N3 Fe1 103.41(11) . . ?
C33 N3 Fe1 125.82(12) . . ?
C32 N3 H3A 106.4(15) . . ?
C33 N3 H3A 107.3(15) . . ?
Fe1 N3 H3A 96.6(15) . . ?
C2 C1 C6 118.93(18) . . ?
C2 C1 N1 121.13(17) . . ?
C6 C1 N1 119.68(18) . . ?
C3 C2 C1 119.19(19) . . ?
C3 C2 C7 117.76(19) . . ?
C1 C2 C7 123.04(17) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C10 119.05(19) . . ?
C1 C6 C10 121.66(18) . . ?
C2 C7 C9 110.38(17) . . ?
C2 C7 C8 113.47(18) . . ?
C9 C7 C8 108.90(19) . . ?
C2 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.64(18) . . ?
C6 C10 C12 112.6(2) . . ?
C11 C10 C12 109.9(2) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 108.06(16) . . ?
N1 C13 C14 112.60(16) . . ?
C15 C13 C14 110.07(17) . . ?
N1 C13 C16 110.56(16) . . ?
C15 C13 C16 108.46(17) . . ?
C14 C13 C16 107.02(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.49(17) . . ?
C22 C17 N2 121.29(17) . . ?
C18 C17 N2 120.20(17) . . ?
C19 C18 C17 119.78(19) . . ?
C19 C18 C23 118.98(19) . . ?
C17 C18 C23 121.23(17) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.8(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.34(19) . . ?
C21 C22 C26 118.09(18) . . ?
C17 C22 C26 122.55(17) . . ?
C18 C23 C25 113.22(19) . . ?
C18 C23 C24 111.09(18) . . ?
C25 C23 C24 110.8(2) . . ?
C18 C23 H23 107.1 . . ?
C25 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
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 111.22(17) . . ?
C22 C26 C28 112.99(17) . . ?
C27 C26 C28 109.44(17) . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
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 . . ?
N2 C29 C31 113.45(15) . . ?
N2 C29 C30 111.15(16) . . ?
C31 C29 C30 109.02(16) . . ?
N2 C29 C32 108.15(15) . . ?
C31 C29 C32 106.06(15) . . ?
C30 C29 C32 108.79(16) . . ?
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 . . ?
N3 C32 C29 111.79(15) . . ?
N3 C32 H32A 109.3 . . ?
C29 C32 H32A 109.3 . . ?
N3 C32 H32B 109.3 . . ?
C29 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N3 C33 C36 107.22(15) . . ?
N3 C33 C35 111.37(15) . . ?
C36 C33 C35 109.32(17) . . ?
N3 C33 C34 111.40(16) . . ?
C36 C33 C34 108.71(16) . . ?
C35 C33 C34 108.75(17) . . ?
C37 C34 C33 109.90(17) . . ?
C37 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C37 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C33 C35 C39 109.28(17) . . ?
C33 C35 H35A 109.8 . . ?
C39 C35 H35A 109.8 . . ?
C33 C35 H35B 109.8 . . ?
C39 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C33 C36 C41 110.64(17) . . ?
C33 C36 H36A 109.5 . . ?
C41 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C41 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C42 109.95(19) . . ?
C38 C37 C34 108.88(18) . . ?
C42 C37 C34 110.21(18) . . ?
C38 C37 H37 109.3 . . ?
C42 C37 H37 109.3 . . ?
C34 C37 H37 109.3 . . ?
C37 C38 C39 109.60(19) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 109.48(19) . . ?
C38 C39 C35 109.8(2) . . ?
C40 C39 C35 109.5(2) . . ?
C38 C39 H39 109.4 . . ?
C40 C39 H39 109.4 . . ?
C35 C39 H39 109.4 . . ?
C41 C40 C39 109.41(18) . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 109.45(19) . . ?
C42 C41 C36 109.14(17) . . ?
C40 C41 C36 109.50(18) . . ?
C42 C41 H41 109.6 . . ?
C40 C41 H41 109.6 . . ?
C36 C41 H41 109.6 . . ?
C41 C42 C37 109.00(17) . . ?
C41 C42 H42A 109.9 . . ?
C37 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C37 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?

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
N2 Fe1 N1 C1 157.67(13) . . . . ?
N3 Fe1 N1 C1 14.61(18) . . . . ?
N2 Fe1 N1 C13 -15.1(2) . . . . ?
N3 Fe1 N1 C13 -158.17(13) . . . . ?
C13 N1 C1 C2 97.0(2) . . . . ?
Fe1 N1 C1 C2 -75.8(2) . . . . ?
C13 N1 C1 C6 -89.0(2) . . . . ?
Fe1 N1 C1 C6 98.21(18) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
N1 C1 C2 C3 172.65(18) . . . . ?
C6 C1 C2 C7 177.70(18) . . . . ?
N1 C1 C2 C7 -8.2(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C7 C2 C3 C4 -178.77(19) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 C10 -178.3(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
N1 C1 C6 C5 -172.60(18) . . . . ?
C2 C1 C6 C10 179.10(18) . . . . ?
N1 C1 C6 C10 4.9(3) . . . . ?
C3 C2 C7 C9 67.9(2) . . . . ?
C1 C2 C7 C9 -111.2(2) . . . . ?
C3 C2 C7 C8 -54.6(2) . . . . ?
C1 C2 C7 C8 126.2(2) . . . . ?
C5 C6 C10 C11 77.3(3) . . . . ?
C1 C6 C10 C11 -100.3(2) . . . . ?
C5 C6 C10 C12 -46.8(3) . . . . ?
C1 C6 C10 C12 135.6(2) . . . . ?
C1 N1 C13 C15 137.82(18) . . . . ?
Fe1 N1 C13 C15 -49.7(2) . . . . ?
C1 N1 C13 C14 16.0(3) . . . . ?
Fe1 N1 C13 C14 -171.43(14) . . . . ?
C1 N1 C13 C16 -103.6(2) . . . . ?
Fe1 N1 C13 C16 68.9(2) . . . . ?
C29 N2 C17 C22 85.2(2) . . . . ?
Fe1 N2 C17 C22 -111.11(19) . . . . ?
C29 N2 C17 C18 -95.8(2) . . . . ?
Fe1 N2 C17 C18 67.9(2) . . . . ?
C22 C17 C18 C19 -3.8(3) . . . . ?
N2 C17 C18 C19 177.19(18) . . . . ?
C22 C17 C18 C23 175.23(18) . . . . ?
N2 C17 C18 C23 -3.8(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C23 C18 C19 C20 -178.9(2) . . . . ?
C18 C19 C20 C21 2.5(4) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C21 C22 C17 -2.1(3) . . . . ?
C20 C21 C22 C26 176.4(2) . . . . ?
C18 C17 C22 C21 4.7(3) . . . . ?
N2 C17 C22 C21 -176.26(18) . . . . ?
C18 C17 C22 C26 -173.77(18) . . . . ?
N2 C17 C22 C26 5.2(3) . . . . ?
C19 C18 C23 C25 -48.9(3) . . . . ?
C17 C18 C23 C25 132.0(2) . . . . ?
C19 C18 C23 C24 76.5(3) . . . . ?
C17 C18 C23 C24 -102.5(2) . . . . ?
C21 C22 C26 C27 -56.3(2) . . . . ?
C17 C22 C26 C27 122.2(2) . . . . ?
C21 C22 C26 C28 67.2(2) . . . . ?
C17 C22 C26 C28 -114.2(2) . . . . ?
C17 N2 C29 C31 5.4(2) . . . . ?
Fe1 N2 C29 C31 -161.35(13) . . . . ?
C17 N2 C29 C30 -117.84(18) . . . . ?
Fe1 N2 C29 C30 75.37(16) . . . . ?
C17 N2 C29 C32 122.80(18) . . . . ?
Fe1 N2 C29 C32 -43.99(17) . . . . ?
C33 N3 C32 C29 -169.99(16) . . . . ?
Fe1 N3 C32 C29 -29.52(18) . . . . ?
N2 C29 C32 N3 49.6(2) . . . . ?
C31 C29 C32 N3 171.62(16) . . . . ?
C30 C29 C32 N3 -71.2(2) . . . . ?
C32 N3 C33 C36 -174.54(16) . . . . ?
Fe1 N3 C33 C36 55.2(2) . . . . ?
C32 N3 C33 C35 65.9(2) . . . . ?
Fe1 N3 C33 C35 -64.3(2) . . . . ?
C32 N3 C33 C34 -55.7(2) . . . . ?
Fe1 N3 C33 C34 174.07(13) . . . . ?
N3 C33 C34 C37 -176.41(17) . . . . ?
C36 C33 C34 C37 -58.5(2) . . . . ?
C35 C33 C34 C37 60.5(2) . . . . ?
N3 C33 C35 C39 177.69(18) . . . . ?
C36 C33 C35 C39 59.4(2) . . . . ?
C34 C33 C35 C39 -59.2(2) . . . . ?
N3 C33 C36 C41 -179.88(17) . . . . ?
C35 C33 C36 C41 -59.0(2) . . . . ?
C34 C33 C36 C41 59.6(2) . . . . ?
C33 C34 C37 C38 -61.2(2) . . . . ?
C33 C34 C37 C42 59.5(2) . . . . ?
C42 C37 C38 C39 -60.1(2) . . . . ?
C34 C37 C38 C39 60.8(2) . . . . ?
C37 C38 C39 C40 59.8(2) . . . . ?
C37 C38 C39 C35 -60.4(3) . . . . ?
C33 C35 C39 C38 59.6(3) . . . . ?
C33 C35 C39 C40 -60.6(2) . . . . ?
C38 C39 C40 C41 -59.8(2) . . . . ?
C35 C39 C40 C41 60.6(2) . . . . ?
C39 C40 C41 C42 60.2(2) . . . . ?
C39 C40 C41 C36 -59.4(2) . . . . ?
C33 C36 C41 C42 -60.8(2) . . . . ?
C33 C36 C41 C40 59.0(2) . . . . ?
C40 C41 C42 C37 -59.9(2) . . . . ?
C36 C41 C42 C37 59.9(2) . . . . ?
C38 C37 C42 C41 60.1(2) . . . . ?
C34 C37 C42 C41 -59.9(2) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
