# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_200828e
_database_code_depnum_ccdc_archive 'CCDC 2056201'
loop_
_audit_author_name
_audit_author_address
'Zhaohui Zong'
;shandong university
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-07-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H26 Fe N2 O6'
_chemical_formula_sum            'C22 H26 Fe N2 O6'
_chemical_formula_weight         470.30
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-y+1/2, x+1/2, z+1/4'
4 'y+1/2, -x+1/2, z+3/4'
5 '-x+1/2, y+1/2, -z+1/4'
6 'x+1/2, -y+1/2, -z+3/4'
7 'y, x, -z'
8 '-y, -x, -z+1/2'

_cell_length_a                   11.8107(6)
_cell_length_b                   11.8107(6)
_cell_length_c                   15.9318(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2222.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      72.7990
_cell_measurement_theta_min      4.6180
_exptl_absorpt_coefficient_mu    5.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7134
_diffrn_reflns_theta_full        67.03
_diffrn_reflns_theta_max         67.03
_diffrn_reflns_theta_min         4.66
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    110.00 178.00   1.00    5.80    --  106.49 100.00 126.00   68
  2  ω    -23.00  27.00   1.00    1.00    --   48.45 -19.00  90.00   50
  3  ω     35.00  63.00   1.00    5.80    --  106.49 -57.00   0.00   28
  4  ω    110.00 175.00   1.00    5.80    --  106.49  19.00 -60.00   65
  5  ω    101.00 178.00   1.00    5.80    --  106.49 125.00-150.00   77
  6  ω    -27.00  27.00   1.00    1.00    --  -48.45  19.00 150.00   54
  7  ω   -132.00-107.00   1.00    5.80    --  -86.25 -24.00 172.00   25
  8  ω   -118.00 -71.00   1.00    1.00    --  -48.45-133.00 130.00   47
  9  ω   -111.00 -66.00   1.00    5.80    --  -86.25-136.00 -48.00   45
 10  ω   -139.00-114.00   1.00    5.80    --  -86.25-136.00 -48.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1252406000
_diffrn_orient_matrix_UB_12      0.0355753000
_diffrn_orient_matrix_UB_13      0.0077498000
_diffrn_orient_matrix_UB_21      -0.0367508000
_diffrn_orient_matrix_UB_22      0.1186779000
_diffrn_orient_matrix_UB_23      0.0292667000
_diffrn_orient_matrix_UB_31      0.0008270000
_diffrn_orient_matrix_UB_32      -0.0403775000
_diffrn_orient_matrix_UB_33      0.0918711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1869
_reflns_number_total             1934
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.1199
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+28.2191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.2578
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C1 \\sim C7: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C13 \\sim C10: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
3. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C10(H10), C11(H11), C13(H13)
4.c Tetrahedral OH refined with riding coordinates:
 O5(H5)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70070(14) 0.70070(14) 0.5000 0.0436(7) Uani 1 2 d S . .
O4 O 0.3889(7) 0.4999(7) 0.3956(4) 0.0405(19) Uani 1 1 d . . .
O2 O 0.7000(7) 0.4936(7) 0.3272(4) 0.045(2) Uani 1 1 d . . .
N3 N 0.6003(6) 0.4100(8) 0.4306(4) 0.033(2) Uani 1 1 d . . .
H3 H 0.5916 0.3976 0.4847 0.040 Uiso 1 1 calc R . .
O5 O 0.3803(8) 0.4153(8) 0.2735(5) 0.062(3) Uani 1 1 d . . .
H5 H 0.3719 0.3456 0.2652 0.093 Uiso 1 1 calc R . .
C5 C 0.6795(8) 0.4790(9) 0.4030(6) 0.032(2) Uani 1 1 d . . .
C6 C 0.4283(9) 0.4317(10) 0.3487(6) 0.037(2) Uani 1 1 d . . .
C7 C 0.5260(10) 0.3537(10) 0.3678(8) 0.043(2) Uani 1 1 d U A .
H7 H 0.5699 0.3389 0.3153 0.052 Uiso 1 1 calc R . .
C8 C 0.7318(9) 0.5479(10) 0.5555(7) 0.041(3) Uani 1 1 d . . .
H8 H 0.6786 0.5004 0.5893 0.049 Uiso 1 1 calc R . .
C9 C 0.7492(9) 0.5462(10) 0.4678(7) 0.037(3) Uani 1 1 d . . .
C10 C 0.8373(12) 0.6187(13) 0.4443(8) 0.059(3) Uani 1 1 d U . .
H10 H 0.8678 0.6305 0.3898 0.071 Uiso 1 1 calc R . .
C11 C 0.8119(12) 0.6317(12) 0.5856(8) 0.059(4) Uani 1 1 d . . .
H11 H 0.8210 0.6551 0.6422 0.071 Uiso 1 1 calc R . .
C13 C 0.8701(11) 0.6701(13) 0.5205(8) 0.061(3) Uani 1 1 d U . .
H13 H 0.9276 0.7261 0.5246 0.073 Uiso 1 1 calc R . .
C1 C 0.4814(11) 0.2425(11) 0.4029(9) 0.053(2) Uani 1 1 d U . .
C2 C 0.392(2) 0.194(2) 0.3607(16) 0.054(4) Uani 0.50 1 d PU A 1
H2A H 0.3524 0.2521 0.3278 0.080 Uiso 0.50 1 calc PR A 1
H2B H 0.3390 0.1607 0.4013 0.080 Uiso 0.50 1 calc PR A 1
H2C H 0.4199 0.1347 0.3231 0.080 Uiso 0.50 1 calc PR A 1
C12 C 0.578(2) 0.1633(19) 0.4383(15) 0.041(6) Uani 0.50 1 d P A 1
H12A H 0.6206 0.1308 0.3915 0.061 Uiso 0.50 1 calc PR A 1
H12B H 0.5435 0.1022 0.4714 0.061 Uiso 0.50 1 calc PR A 1
H12C H 0.6285 0.2077 0.4740 0.061 Uiso 0.50 1 calc PR A 1
C4 C 0.596(3) 0.153(3) 0.382(2) 0.065(8) Uani 0.50 1 d P A 2
H4A H 0.6361 0.1796 0.3321 0.097 Uiso 0.50 1 calc PR A 2
H4B H 0.5677 0.0757 0.3719 0.097 Uiso 0.50 1 calc PR A 2
H4C H 0.6473 0.1523 0.4301 0.097 Uiso 0.50 1 calc PR A 2
C3 C 0.427(2) 0.210(2) 0.4616(16) 0.056(4) Uani 0.50 1 d PU A 2
H3A H 0.4533 0.2493 0.5125 0.085 Uiso 0.50 1 calc PR A 2
H3B H 0.4374 0.1286 0.4683 0.085 Uiso 0.50 1 calc PR A 2
H3C H 0.3471 0.2273 0.4522 0.085 Uiso 0.50 1 calc PR 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 2.043(12) 7_556 ?
Fe1 C8 2.043(12) . ?
Fe1 C9 1.980(12) 7_556 ?
Fe1 C9 1.980(12) . ?
Fe1 C10 2.080(15) 7_556 ?
Fe1 C10 2.080(15) . ?
Fe1 C11 2.061(13) . ?
Fe1 C11 2.061(13) 7_556 ?
Fe1 C13 2.059(14) 7_556 ?
Fe1 C13 2.059(14) . ?
O4 C6 1.193(12) . ?
O2 C5 1.245(11) . ?
N3 H3 0.8800 . ?
N3 C5 1.316(14) . ?
N3 C7 1.487(14) . ?
O5 H5 0.8400 . ?
O5 C6 1.340(12) . ?
C5 C9 1.540(14) . ?
C6 C7 1.509(16) . ?
C7 H7 1.0000 . ?
C7 C1 1.521(15) . ?
C8 H8 1.0000 . ?
C8 C9 1.412(15) . ?
C8 C11 1.450(17) . ?
C9 C10 1.399(16) . ?
C10 H10 0.9500 . ?
C10 C13 1.412(17) . ?
C11 H11 0.9500 . ?
C11 C13 1.325(18) . ?
C13 H13 0.9500 . ?
C1 C2 1.38(3) . ?
C1 C12 1.58(3) . ?
C1 C4 1.75(3) . ?
C1 C3 1.19(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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 C8 120.3(6) 7_556 . ?
C8 Fe1 C10 68.5(5) 7_556 7_556 ?
C8 Fe1 C10 125.7(5) 7_556 . ?
C8 Fe1 C10 68.5(5) . . ?
C8 Fe1 C10 125.7(5) . 7_556 ?
C8 Fe1 C11 41.4(5) . . ?
C8 Fe1 C11 157.0(5) . 7_556 ?
C8 Fe1 C11 157.0(5) 7_556 . ?
C8 Fe1 C11 41.4(5) 7_556 7_556 ?
C8 Fe1 C13 66.5(5) . . ?
C8 Fe1 C13 66.5(5) 7_556 7_556 ?
C8 Fe1 C13 163.4(5) . 7_556 ?
C8 Fe1 C13 163.4(5) 7_556 . ?
C9 Fe1 C8 41.0(4) . . ?
C9 Fe1 C8 108.0(5) 7_556 . ?
C9 Fe1 C8 41.0(4) 7_556 7_556 ?
C9 Fe1 C8 108.0(5) . 7_556 ?
C9 Fe1 C9 126.9(6) 7_556 . ?
C9 Fe1 C10 163.6(5) 7_556 . ?
C9 Fe1 C10 40.2(5) . . ?
C9 Fe1 C10 163.6(5) . 7_556 ?
C9 Fe1 C10 40.2(5) 7_556 7_556 ?
C9 Fe1 C11 67.8(5) . . ?
C9 Fe1 C11 122.0(5) . 7_556 ?
C9 Fe1 C11 122.0(5) 7_556 . ?
C9 Fe1 C11 67.8(5) 7_556 7_556 ?
C9 Fe1 C13 154.9(4) . 7_556 ?
C9 Fe1 C13 66.3(5) . . ?
C9 Fe1 C13 66.3(5) 7_556 7_556 ?
C9 Fe1 C13 154.9(4) 7_556 . ?
C10 Fe1 C10 154.7(7) 7_556 . ?
C11 Fe1 C10 66.7(6) . . ?
C11 Fe1 C10 108.7(6) . 7_556 ?
C11 Fe1 C10 108.7(6) 7_556 . ?
C11 Fe1 C10 66.7(6) 7_556 7_556 ?
C11 Fe1 C11 160.3(8) 7_556 . ?
C13 Fe1 C10 39.9(5) . . ?
C13 Fe1 C10 39.9(5) 7_556 7_556 ?
C13 Fe1 C10 121.4(6) . 7_556 ?
C13 Fe1 C10 121.4(6) 7_556 . ?
C13 Fe1 C11 37.5(5) . . ?
C13 Fe1 C11 37.5(5) 7_556 7_556 ?
C13 Fe1 C11 126.9(5) 7_556 . ?
C13 Fe1 C11 126.9(5) . 7_556 ?
C13 Fe1 C13 111.5(8) 7_556 . ?
C5 N3 H3 120.9 . . ?
C5 N3 C7 118.1(8) . . ?
C7 N3 H3 120.9 . . ?
C6 O5 H5 109.5 . . ?
O2 C5 N3 123.3(9) . . ?
O2 C5 C9 118.4(9) . . ?
N3 C5 C9 118.3(8) . . ?
O4 C6 O5 119.6(10) . . ?
O4 C6 C7 125.8(10) . . ?
O5 C6 C7 114.5(9) . . ?
N3 C7 C6 108.3(10) . . ?
N3 C7 H7 109.6 . . ?
N3 C7 C1 110.1(9) . . ?
C6 C7 H7 109.6 . . ?
C6 C7 C1 109.6(10) . . ?
C1 C7 H7 109.6 . . ?
Fe1 C8 H8 128.0 . . ?
C9 C8 Fe1 67.1(7) . . ?
C9 C8 H8 128.0 . . ?
C9 C8 C11 104.0(11) . . ?
C11 C8 Fe1 70.0(7) . . ?
C11 C8 H8 128.0 . . ?
C5 C9 Fe1 119.6(8) . . ?
C8 C9 Fe1 71.9(7) . . ?
C8 C9 C5 126.4(10) . . ?
C10 C9 Fe1 73.8(8) . . ?
C10 C9 C5 122.2(10) . . ?
C10 C9 C8 111.4(11) . . ?
Fe1 C10 H10 128.0 . . ?
C9 C10 Fe1 66.0(7) . . ?
C9 C10 H10 128.1 . . ?
C9 C10 C13 103.7(11) . . ?
C13 C10 Fe1 69.2(8) . . ?
C13 C10 H10 128.1 . . ?
Fe1 C11 H11 125.9 . . ?
C8 C11 Fe1 68.7(7) . . ?
C8 C11 H11 125.9 . . ?
C13 C11 Fe1 71.2(8) . . ?
C13 C11 C8 108.3(11) . . ?
C13 C11 H11 125.9 . . ?
Fe1 C13 H13 125.7 . . ?
C10 C13 Fe1 70.9(8) . . ?
C10 C13 H13 123.7 . . ?
C11 C13 Fe1 71.3(8) . . ?
C11 C13 C10 112.5(11) . . ?
C11 C13 H13 123.7 . . ?
C7 C1 C12 113.2(13) . . ?
C7 C1 C4 100.7(15) . . ?
C2 C1 C7 116.5(14) . . ?
C2 C1 C12 118.8(17) . . ?
C2 C1 C4 104.4(19) . . ?
C12 C1 C4 32.0(12) . . ?
C3 C1 C7 138.2(19) . . ?
C3 C1 C2 80.8(18) . . ?
C3 C1 C12 85.2(18) . . ?
C3 C1 C4 112(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Fe1 C8 C9 C5 -113.8(12) . . . . ?
Fe1 C8 C9 C10 63.6(10) . . . . ?
Fe1 C8 C11 C13 -60.4(11) . . . . ?
Fe1 C9 C10 C13 59.5(11) . . . . ?
Fe1 C10 C13 C11 59.3(12) . . . . ?
Fe1 C11 C13 C10 -59.0(13) . . . . ?
O4 C6 C7 N3 -28.6(15) . . . . ?
O4 C6 C7 C1 91.6(14) . . . . ?
O2 C5 C9 Fe1 85.8(11) . . . . ?
O2 C5 C9 C8 174.3(12) . . . . ?
O2 C5 C9 C10 -2.9(18) . . . . ?
N3 C5 C9 Fe1 -93.3(11) . . . . ?
N3 C5 C9 C8 -4.8(17) . . . . ?
N3 C5 C9 C10 178.0(12) . . . . ?
N3 C7 C1 C2 165.3(17) . . . . ?
N3 C7 C1 C12 -51.6(17) . . . . ?
N3 C7 C1 C4 -82.5(16) . . . . ?
N3 C7 C1 C3 58(3) . . . . ?
O5 C6 C7 N3 155.4(10) . . . . ?
O5 C6 C7 C1 -84.4(13) . . . . ?
C5 N3 C7 C6 -86.6(11) . . . . ?
C5 N3 C7 C1 153.5(10) . . . . ?
C5 C9 C10 Fe1 115.1(11) . . . . ?
C5 C9 C10 C13 174.6(12) . . . . ?
C6 C7 C1 C2 46(2) . . . . ?
C6 C7 C1 C12 -170.7(14) . . . . ?
C6 C7 C1 C4 158.4(14) . . . . ?
C6 C7 C1 C3 -61(3) . . . . ?
C7 N3 C5 O2 -4.8(16) . . . . ?
C7 N3 C5 C9 174.3(10) . . . . ?
C8 Fe1 C8 C9 82.7(6) 7_556 . . . ?
C8 Fe1 C8 C11 -161.6(8) 7_556 . . . ?
C8 Fe1 C9 C5 6.3(9) 7_556 . . . ?
C8 Fe1 C9 C5 122.1(11) . . . . ?
C8 Fe1 C9 C8 -115.8(8) 7_556 . . . ?
C8 Fe1 C9 C10 -119.7(10) . . . . ?
C8 Fe1 C9 C10 124.5(8) 7_556 . . . ?
C8 Fe1 C10 C9 -74.9(9) 7_556 . . . ?
C8 Fe1 C10 C9 37.8(7) . . . . ?
C8 Fe1 C10 C13 168.6(8) 7_556 . . . ?
C8 Fe1 C10 C13 -78.7(8) . . . . ?
C8 Fe1 C11 C8 44.2(19) 7_556 . . . ?
C8 Fe1 C11 C13 119.3(12) . . . . ?
C8 Fe1 C11 C13 163.5(12) 7_556 . . . ?
C8 Fe1 C13 C10 -34(2) 7_556 . . . ?
C8 Fe1 C13 C10 84.1(8) . . . . ?
C8 Fe1 C13 C11 -157.1(16) 7_556 . . . ?
C8 Fe1 C13 C11 -39.0(8) . . . . ?
C8 C9 C10 Fe1 -62.5(9) . . . . ?
C8 C9 C10 C13 -3.0(17) . . . . ?
C8 C11 C13 Fe1 58.8(9) . . . . ?
C8 C11 C13 C10 -0.2(19) . . . . ?
C9 Fe1 C8 C9 126.0(8) 7_556 . . . ?
C9 Fe1 C8 C11 115.7(10) . . . . ?
C9 Fe1 C8 C11 -118.3(8) 7_556 . . . ?
C9 Fe1 C9 C5 47.9(7) 7_556 . . . ?
C9 Fe1 C9 C8 -74.2(6) 7_556 . . . ?
C9 Fe1 C9 C10 166.1(8) 7_556 . . . ?
C9 Fe1 C10 C9 -43(2) 7_556 . . . ?
C9 Fe1 C10 C13 -159.4(17) 7_556 . . . ?
C9 Fe1 C10 C13 -116.5(12) . . . . ?
C9 Fe1 C11 C8 80.9(8) 7_556 . . . ?
C9 Fe1 C11 C8 -39.7(7) . . . . ?
C9 Fe1 C11 C13 -159.8(8) 7_556 . . . ?
C9 Fe1 C11 C13 79.6(9) . . . . ?
C9 Fe1 C13 C10 39.1(8) . . . . ?
C9 Fe1 C13 C10 166.5(11) 7_556 . . . ?
C9 Fe1 C13 C11 43.5(17) 7_556 . . . ?
C9 Fe1 C13 C11 -83.9(9) . . . . ?
C9 C8 C11 Fe1 58.8(8) . . . . ?
C9 C8 C11 C13 -1.6(16) . . . . ?
C9 C10 C13 Fe1 -57.4(10) . . . . ?
C9 C10 C13 C11 1.9(19) . . . . ?
C10 Fe1 C8 C9 -37.1(7) . . . . ?
C10 Fe1 C8 C9 166.9(7) 7_556 . . . ?
C10 Fe1 C8 C11 78.6(8) . . . . ?
C10 Fe1 C8 C11 -77.4(9) 7_556 . . . ?
C10 Fe1 C9 C5 -118.2(11) . . . . ?
C10 Fe1 C9 C5 81(2) 7_556 . . . ?
C10 Fe1 C9 C8 -41(2) 7_556 . . . ?
C10 Fe1 C9 C8 119.7(10) . . . . ?
C10 Fe1 C9 C10 -160.5(13) 7_556 . . . ?
C10 Fe1 C10 C9 167.3(8) 7_556 . . . ?
C10 Fe1 C10 C13 50.8(7) 7_556 . . . ?
C10 Fe1 C11 C8 123.2(7) 7_556 . . . ?
C10 Fe1 C11 C8 -83.5(8) . . . . ?
C10 Fe1 C11 C13 -117.5(9) 7_556 . . . ?
C10 Fe1 C11 C13 35.8(8) . . . . ?
C10 Fe1 C13 C10 -157.2(7) 7_556 . . . ?
C10 Fe1 C13 C11 79.8(11) 7_556 . . . ?
C10 Fe1 C13 C11 -123.1(12) . . . . ?
C11 Fe1 C8 C9 -115.7(10) . . . . ?
C11 Fe1 C8 C9 50.4(16) 7_556 . . . ?
C11 Fe1 C8 C11 166.1(9) 7_556 . . . ?
C11 Fe1 C9 C5 -37.0(10) 7_556 . . . ?
C11 Fe1 C9 C5 162.2(10) . . . . ?
C11 Fe1 C9 C8 40.0(7) . . . . ?
C11 Fe1 C9 C8 -159.2(7) 7_556 . . . ?
C11 Fe1 C9 C10 -79.6(9) . . . . ?
C11 Fe1 C9 C10 81.2(9) 7_556 . . . ?
C11 Fe1 C10 C9 82.7(8) . . . . ?
C11 Fe1 C10 C9 -117.8(8) 7_556 . . . ?
C11 Fe1 C10 C13 125.7(9) 7_556 . . . ?
C11 Fe1 C10 C13 -33.8(8) . . . . ?
C11 Fe1 C11 C8 -163.8(7) 7_556 . . . ?
C11 Fe1 C11 C13 -44.6(8) 7_556 . . . ?
C11 Fe1 C13 C10 123.1(12) . . . . ?
C11 Fe1 C13 C10 -74.2(11) 7_556 . . . ?
C11 Fe1 C13 C11 162.8(8) 7_556 . . . ?
C11 C8 C9 Fe1 -60.7(8) . . . . ?
C11 C8 C9 C5 -174.6(11) . . . . ?
C11 C8 C9 C10 2.9(15) . . . . ?
C13 Fe1 C8 C9 -166.9(17) 7_556 . . . ?
C13 Fe1 C8 C9 -80.3(7) . . . . ?
C13 Fe1 C8 C11 -51(2) 7_556 . . . ?
C13 Fe1 C8 C11 35.4(8) . . . . ?
C13 Fe1 C9 C5 -157.0(9) . . . . ?
C13 Fe1 C9 C5 -66.7(16) 7_556 . . . ?
C13 Fe1 C9 C8 80.9(7) . . . . ?
C13 Fe1 C9 C8 171.2(11) 7_556 . . . ?
C13 Fe1 C9 C10 -38.8(8) . . . . ?
C13 Fe1 C9 C10 51.5(15) 7_556 . . . ?
C13 Fe1 C10 C9 116.5(12) . . . . ?
C13 Fe1 C10 C9 -157.1(7) 7_556 . . . ?
C13 Fe1 C10 C13 86.4(12) 7_556 . . . ?
C13 Fe1 C11 C8 163.9(7) 7_556 . . . ?
C13 Fe1 C11 C8 -119.3(12) . . . . ?
C13 Fe1 C11 C13 -76.9(13) 7_556 . . . ?
C13 Fe1 C13 C10 -113.7(8) 7_556 . . . ?
C13 Fe1 C13 C11 123.2(9) 7_556 . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# 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_201002g_sq
_database_code_depnum_ccdc_archive 'CCDC 2056202'
loop_
_audit_author_name
_audit_author_address
'Zhaohui Zong'
;shandong university
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-07-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Fe O8'
_chemical_formula_sum            'C28 H22 Fe O8'
_chemical_formula_weight         542.30
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   7.2076(2)
_cell_length_b                   20.5822(5)
_cell_length_c                   21.2269(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3148.97(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.3330
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10777
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     77.00 105.00   1.00    2.00    --  106.49 -77.00-120.00   28
  2  ω     37.00  66.00   1.00    2.00    --  106.49 -77.00-120.00   29
  3  ω     34.00  59.00   1.00    2.00    --  106.49 -57.00-180.00   25
  4  ω    -25.00   3.00   1.00    0.42    --   48.45 -32.00-178.00   28
  5  ω     36.00  62.00   1.00    2.00    --  106.49 -57.00 -60.00   26
  6  ω    101.00 172.00   1.00    2.00    --  106.49  91.00 149.00   71
  7  ω    112.00 177.00   1.00    2.00    --  106.49 125.00-120.00   65
  8  ω    -27.00  17.00   1.00    0.42    --  -48.45  19.00-120.00   44
  9  ω    -86.00 -31.00   1.00    0.42    --  -48.45 125.00  39.00   55
 10  ω    -37.00 -12.00   1.00    2.00    --  -86.25  32.00 -19.00   25
 11  ω   -108.00 -73.00   1.00    0.42    --  -48.45-125.00 150.00   35
 12  ω   -158.00-132.00   1.00    2.00    --  -86.25-125.00 -38.00   26
 13  ω   -123.00 -73.00   1.00    2.00    --  -86.25-125.00 -38.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141999000
_diffrn_orient_matrix_UB_12      -0.0021615000
_diffrn_orient_matrix_UB_13      -0.0723581000
_diffrn_orient_matrix_UB_21      0.0860136000
_diffrn_orient_matrix_UB_22      0.0685710000
_diffrn_orient_matrix_UB_23      0.0000372000
_diffrn_orient_matrix_UB_31      0.1950747000
_diffrn_orient_matrix_UB_32      -0.0300414000
_diffrn_orient_matrix_UB_33      0.0053613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                4558
_reflns_number_total             5141
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C36(H36), C17(H17), C3(H3), C16(H16), C7(H7), C19(H19), C35(H35),
 C5(H5), C25(H25), C34(H34), C37(H37), C6(H6), C4(H4), C24(H24), C21(H21),
 C23(H23), C22(H22)
2.c Idealised tetrahedral OH refined as rotating group:
 O13(H13), O32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74433(7) 0.48101(2) 0.73714(3) 0.02965(15) Uani 1 1 d . . . . .
O9 O 0.3526(3) 0.39613(11) 0.65937(11) 0.0273(5) Uani 1 1 d . . . . .
O29 O 1.1306(3) 0.56709(12) 0.82218(12) 0.0362(6) Uani 1 1 d . . . . .
O27 O 1.1304(3) 0.59924(11) 0.72111(11) 0.0299(5) Uani 1 1 d . . . . .
O13 O 0.6017(3) 0.30249(11) 0.64460(12) 0.0303(5) Uani 1 1 d . . . . .
H13 H 0.676060 0.274238 0.657925 0.045 Uiso 1 1 calc R U . . .
O31 O 1.1044(3) 0.73465(11) 0.82434(12) 0.0323(6) Uani 1 1 d . . . . .
O14 O 0.3927(3) 0.22570(10) 0.66547(12) 0.0321(6) Uani 1 1 d . . . . .
O11 O 0.3650(3) 0.35694(12) 0.75783(12) 0.0347(6) Uani 1 1 d . . . . .
O32 O 0.8868(3) 0.67679(12) 0.77515(13) 0.0396(6) Uani 1 1 d . . . . .
H32 H 0.815967 0.697548 0.799277 0.059 Uiso 1 1 calc R U . . .
C28 C 1.0988(4) 0.55550(16) 0.76820(18) 0.0290(7) Uani 1 1 d . . . . .
C8 C 0.2855(4) 0.33363(14) 0.63934(17) 0.0256(7) Uani 1 1 d . . . . .
H8 H 0.170038 0.322727 0.663214 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2412(5) 0.33794(14) 0.57038(16) 0.0277(7) Uani 1 1 d . . . . .
C30 C 1.0597(4) 0.69375(16) 0.78609(18) 0.0296(8) Uani 1 1 d . . . . .
C10 C 0.3911(4) 0.40100(16) 0.72161(16) 0.0269(7) Uani 1 1 d . . . . .
C33 C 1.0222(4) 0.49462(16) 0.74313(19) 0.0315(8) Uani 1 1 d . . . . .
C12 C 0.4318(4) 0.28183(16) 0.65188(16) 0.0261(7) Uani 1 1 d . . . . .
C18 C 0.6065(5) 0.54665(19) 0.7922(2) 0.0447(10) Uani 1 1 d . . . . .
H18 H 0.658985 0.571339 0.825583 0.054 Uiso 1 1 calc R U . . .
C20 C 1.2271(5) 0.70462(17) 0.68625(18) 0.0376(8) Uani 1 1 d . . . . .
C36 C 0.8861(5) 0.42015(19) 0.6773(2) 0.0457(11) Uani 1 1 d . . . . .
H36 H 0.837462 0.399615 0.640783 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4666(4) 0.46466(17) 0.73713(19) 0.0315(8) Uani 1 1 d . . . . .
C26 C 1.1974(4) 0.66086(16) 0.74263(18) 0.0295(8) Uani 1 1 d . . . . .
H26 H 1.317767 0.654660 0.765254 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5968(5) 0.56638(17) 0.7287(2) 0.0408(10) Uani 1 1 d . . . . .
H17 H 0.639963 0.606476 0.712060 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0766(5) 0.3114(2) 0.54745(19) 0.0399(9) Uani 1 1 d . . . . .
H3 H -0.006338 0.289956 0.575354 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5114(4) 0.51583(18) 0.6942(2) 0.0353(8) Uani 1 1 d . . . . .
H16 H 0.487768 0.515860 0.650124 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3625(5) 0.3678(2) 0.5281(2) 0.0468(10) Uani 1 1 d . . . . .
H7 H 0.476497 0.385267 0.542810 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5258(5) 0.4842(2) 0.7985(2) 0.0398(9) Uani 1 1 d . . . . .
H19 H 0.513405 0.459994 0.836333 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8857(5) 0.39432(17) 0.7392(2) 0.0444(10) Uani 1 1 d . . . . .
H35 H 0.837757 0.353093 0.750996 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1528(6) 0.3473(2) 0.4432(2) 0.0478(10) Uani 1 1 d . . . . .
H5 H 0.121123 0.351765 0.399927 0.057 Uiso 1 1 calc R U . . .
C25 C 1.3876(6) 0.7404(2) 0.6806(2) 0.0462(10) Uani 1 1 d . . . . .
H25 H 1.483984 0.735300 0.710748 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9687(5) 0.44013(18) 0.7808(2) 0.0411(10) Uani 1 1 d . . . . .
H34 H 0.985341 0.435416 0.824971 0.049 Uiso 1 1 calc R U . . .
C37 C 0.9716(4) 0.4817(2) 0.6795(2) 0.0377(9) Uani 1 1 d . . . . .
H37 H 0.991939 0.509701 0.644613 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3182(6) 0.3719(3) 0.4657(2) 0.0558(12) Uani 1 1 d . . . . .
H6 H 0.402413 0.392046 0.437379 0.067 Uiso 1 1 calc R U . . .
C4 C 0.0342(6) 0.3162(2) 0.4843(2) 0.0491(10) Uani 1 1 d . . . . .
H4 H -0.077995 0.297867 0.468897 0.059 Uiso 1 1 calc R U . . .
C24 C 1.4092(8) 0.7836(3) 0.6314(2) 0.0679(14) Uani 1 1 d . . . . .
H24 H 1.519350 0.808729 0.628067 0.082 Uiso 1 1 calc R U . . .
C21 C 1.0870(7) 0.7114(3) 0.6414(2) 0.0664(14) Uani 1 1 d . . . . .
H21 H 0.976180 0.686644 0.644781 0.080 Uiso 1 1 calc R U . . .
C23 C 1.2712(11) 0.7902(3) 0.5872(3) 0.0907(19) Uani 1 1 d . . . . .
H23 H 1.286444 0.819673 0.553110 0.109 Uiso 1 1 calc R U . . .
C22 C 1.1107(10) 0.7543(4) 0.5922(3) 0.096(2) Uani 1 1 d . . . . .
H22 H 1.015709 0.759058 0.561536 0.115 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 C33 2.026(3) . ?
Fe1 C18 2.044(4) . ?
Fe1 C36 2.056(4) . ?
Fe1 C15 2.030(3) . ?
Fe1 C17 2.062(3) . ?
Fe1 C16 2.041(3) . ?
Fe1 C19 2.045(4) . ?
Fe1 C35 2.055(3) . ?
Fe1 C34 2.045(4) . ?
Fe1 C37 2.044(4) . ?
O9 C8 1.438(4) . ?
O9 C10 1.354(4) . ?
O29 C28 1.193(4) . ?
O27 C28 1.364(4) . ?
O27 C26 1.432(4) . ?
O13 H13 0.8400 . ?
O13 C12 1.305(4) . ?
O31 C30 1.213(4) . ?
O14 C12 1.224(4) . ?
O11 C10 1.204(4) . ?
O32 H32 0.8400 . ?
O32 C30 1.315(4) . ?
C28 C33 1.469(5) . ?
C8 H8 1.0000 . ?
C8 C2 1.501(5) . ?
C8 C12 1.523(4) . ?
C2 C3 1.394(5) . ?
C2 C7 1.395(5) . ?
C30 C26 1.515(5) . ?
C10 C15 1.457(5) . ?
C33 C34 1.430(5) . ?
C33 C37 1.424(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.410(6) . ?
C18 C19 1.416(6) . ?
C20 C26 1.513(5) . ?
C20 C25 1.376(6) . ?
C20 C21 1.394(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.417(6) . ?
C36 C37 1.409(6) . ?
C15 C16 1.430(5) . ?
C15 C19 1.428(5) . ?
C26 H26 1.0000 . ?
C17 H17 0.9500 . ?
C17 C16 1.414(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.365(6) . ?
C19 H19 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.424(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C5 C4 1.379(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(6) . ?
C34 H34 0.9500 . ?
C37 H37 0.9500 . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.374(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(9) . ?
C22 H22 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
C33 Fe1 C18 110.67(15) . . ?
C33 Fe1 C36 68.38(15) . . ?
C33 Fe1 C17 113.42(14) . . ?
C33 Fe1 C16 142.44(16) . . ?
C33 Fe1 C19 135.79(16) . . ?
C33 Fe1 C35 68.20(13) . . ?
C33 Fe1 C34 41.14(15) . . ?
C33 Fe1 C37 40.94(15) . . ?
C18 Fe1 C36 176.0(2) . . ?
C18 Fe1 C17 40.17(17) . . ?
C18 Fe1 C19 40.53(17) . . ?
C18 Fe1 C35 143.4(2) . . ?
C36 Fe1 C17 136.21(19) . . ?
C15 Fe1 C33 176.07(17) . . ?
C15 Fe1 C18 68.31(14) . . ?
C15 Fe1 C36 112.91(15) . . ?
C15 Fe1 C17 68.45(14) . . ?
C15 Fe1 C16 41.14(15) . . ?
C15 Fe1 C19 41.05(15) . . ?
C15 Fe1 C35 110.19(14) . . ?
C15 Fe1 C34 135.37(16) . . ?
C15 Fe1 C37 142.30(15) . . ?
C16 Fe1 C18 67.91(17) . . ?
C16 Fe1 C36 110.29(17) . . ?
C16 Fe1 C17 40.31(15) . . ?
C16 Fe1 C19 68.87(16) . . ?
C16 Fe1 C35 136.24(16) . . ?
C16 Fe1 C34 176.08(15) . . ?
C16 Fe1 C37 112.91(16) . . ?
C19 Fe1 C36 142.78(17) . . ?
C19 Fe1 C17 68.31(17) . . ?
C19 Fe1 C35 113.37(18) . . ?
C35 Fe1 C36 40.33(18) . . ?
C35 Fe1 C17 175.95(19) . . ?
C34 Fe1 C18 113.38(18) . . ?
C34 Fe1 C36 68.67(18) . . ?
C34 Fe1 C17 142.93(16) . . ?
C34 Fe1 C19 109.50(17) . . ?
C34 Fe1 C35 40.64(16) . . ?
C34 Fe1 C37 68.93(17) . . ?
C37 Fe1 C18 136.63(17) . . ?
C37 Fe1 C36 40.20(16) . . ?
C37 Fe1 C17 110.81(17) . . ?
C37 Fe1 C19 176.37(16) . . ?
C37 Fe1 C35 67.75(17) . . ?
C10 O9 C8 115.1(3) . . ?
C28 O27 C26 114.0(3) . . ?
C12 O13 H13 109.5 . . ?
C30 O32 H32 109.5 . . ?
O29 C28 O27 122.7(3) . . ?
O29 C28 C33 126.2(3) . . ?
O27 C28 C33 111.1(3) . . ?
O9 C8 H8 109.3 . . ?
O9 C8 C2 107.9(2) . . ?
O9 C8 C12 110.0(2) . . ?
C2 C8 H8 109.3 . . ?
C2 C8 C12 111.0(3) . . ?
C12 C8 H8 109.3 . . ?
C3 C2 C8 119.9(3) . . ?
C7 C2 C8 121.3(3) . . ?
C7 C2 C3 118.8(3) . . ?
O31 C30 O32 123.6(3) . . ?
O31 C30 C26 123.0(3) . . ?
O32 C30 C26 113.2(3) . . ?
O9 C10 C15 111.3(3) . . ?
O11 C10 O9 122.4(3) . . ?
O11 C10 C15 126.3(3) . . ?
C28 C33 Fe1 120.8(2) . . ?
C34 C33 Fe1 70.15(19) . . ?
C34 C33 C28 124.6(4) . . ?
C37 C33 Fe1 70.22(19) . . ?
C37 C33 C28 126.8(4) . . ?
C37 C33 C34 108.4(3) . . ?
O13 C12 C8 113.6(3) . . ?
O14 C12 O13 123.5(3) . . ?
O14 C12 C8 122.9(3) . . ?
Fe1 C18 H18 125.9 . . ?
C17 C18 Fe1 70.6(2) . . ?
C17 C18 H18 125.4 . . ?
C19 C18 Fe1 69.7(2) . . ?
C19 C18 H18 125.4 . . ?
C19 C18 C17 109.3(3) . . ?
C25 C20 C26 120.4(3) . . ?
C25 C20 C21 119.7(4) . . ?
C21 C20 C26 119.8(4) . . ?
Fe1 C36 H36 126.3 . . ?
C35 C36 Fe1 69.8(2) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 Fe1 69.5(2) . . ?
C37 C36 H36 126.1 . . ?
C37 C36 C35 107.9(4) . . ?
C10 C15 Fe1 121.2(2) . . ?
C16 C15 Fe1 69.87(18) . . ?
C16 C15 C10 127.0(3) . . ?
C16 C15 C19 107.8(3) . . ?
C19 C15 Fe1 70.04(19) . . ?
C19 C15 C10 124.9(4) . . ?
O27 C26 C30 111.7(3) . . ?
O27 C26 C20 108.8(3) . . ?
O27 C26 H26 109.4 . . ?
C30 C26 H26 109.4 . . ?
C20 C26 C30 108.0(3) . . ?
C20 C26 H26 109.4 . . ?
Fe1 C17 H17 127.1 . . ?
C18 C17 Fe1 69.3(2) . . ?
C18 C17 H17 126.1 . . ?
C18 C17 C16 107.8(3) . . ?
C16 C17 Fe1 69.1(2) . . ?
C16 C17 H17 126.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
Fe1 C16 H16 126.0 . . ?
C15 C16 Fe1 69.00(19) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 Fe1 70.6(2) . . ?
C17 C16 C15 108.0(4) . . ?
C17 C16 H16 126.0 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
Fe1 C19 H19 126.4 . . ?
C18 C19 Fe1 69.7(2) . . ?
C18 C19 C15 107.0(4) . . ?
C18 C19 H19 126.5 . . ?
C15 C19 Fe1 68.9(2) . . ?
C15 C19 H19 126.5 . . ?
Fe1 C35 H35 126.9 . . ?
C36 C35 Fe1 69.9(2) . . ?
C36 C35 H35 125.5 . . ?
C36 C35 C34 109.0(3) . . ?
C34 C35 Fe1 69.3(2) . . ?
C34 C35 H35 125.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
Fe1 C34 H34 126.1 . . ?
C33 C34 Fe1 68.7(2) . . ?
C33 C34 C35 106.6(4) . . ?
C33 C34 H34 126.7 . . ?
C35 C34 Fe1 70.1(2) . . ?
C35 C34 H34 126.7 . . ?
Fe1 C37 H37 126.5 . . ?
C33 C37 Fe1 68.8(2) . . ?
C33 C37 H37 125.9 . . ?
C36 C37 Fe1 70.3(2) . . ?
C36 C37 C33 108.1(4) . . ?
C36 C37 H37 125.9 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C33 C34 C35 60.1(2) . . . . ?
Fe1 C33 C37 C36 -59.6(2) . . . . ?
Fe1 C18 C17 C16 58.5(2) . . . . ?
Fe1 C18 C19 C15 -59.0(2) . . . . ?
Fe1 C36 C35 C34 -58.4(2) . . . . ?
Fe1 C36 C37 C33 58.6(2) . . . . ?
Fe1 C15 C16 C17 -60.1(2) . . . . ?
Fe1 C15 C19 C18 59.6(2) . . . . ?
Fe1 C17 C16 C15 59.1(2) . . . . ?
Fe1 C35 C34 C33 -59.3(2) . . . . ?
O9 C8 C2 C3 -135.3(3) . . . . ?
O9 C8 C2 C7 45.1(4) . . . . ?
O9 C8 C12 O13 -34.6(4) . . . . ?
O9 C8 C12 O14 147.6(3) . . . . ?
O9 C10 C15 Fe1 -91.9(3) . . . . ?
O9 C10 C15 C16 -4.6(4) . . . . ?
O9 C10 C15 C19 -178.2(3) . . . . ?
O29 C28 C33 Fe1 87.9(4) . . . . ?
O29 C28 C33 C34 1.9(5) . . . . ?
O29 C28 C33 C37 175.3(3) . . . . ?
O27 C28 C33 Fe1 -91.8(3) . . . . ?
O27 C28 C33 C34 -177.9(3) . . . . ?
O27 C28 C33 C37 -4.4(4) . . . . ?
O31 C30 C26 O27 156.8(3) . . . . ?
O31 C30 C26 C20 -83.6(4) . . . . ?
O11 C10 C15 Fe1 87.7(4) . . . . ?
O11 C10 C15 C16 175.0(3) . . . . ?
O11 C10 C15 C19 1.4(5) . . . . ?
O32 C30 C26 O27 -27.6(4) . . . . ?
O32 C30 C26 C20 92.0(4) . . . . ?
C28 O27 C26 C30 -61.1(3) . . . . ?
C28 O27 C26 C20 179.9(3) . . . . ?
C28 C33 C34 Fe1 114.4(3) . . . . ?
C28 C33 C34 C35 174.5(3) . . . . ?
C28 C33 C37 Fe1 -114.3(3) . . . . ?
C28 C33 C37 C36 -173.8(3) . . . . ?
C8 O9 C10 O11 -2.4(4) . . . . ?
C8 O9 C10 C15 177.2(2) . . . . ?
C8 C2 C3 C4 179.0(3) . . . . ?
C8 C2 C7 C6 -179.1(4) . . . . ?
C2 C8 C12 O13 84.7(3) . . . . ?
C2 C8 C12 O14 -93.1(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C2 C7 C6 C5 0.5(7) . . . . ?
C10 O9 C8 C2 177.2(2) . . . . ?
C10 O9 C8 C12 -61.6(3) . . . . ?
C10 C15 C16 Fe1 -114.5(3) . . . . ?
C10 C15 C16 C17 -174.6(3) . . . . ?
C10 C15 C19 Fe1 114.7(3) . . . . ?
C10 C15 C19 C18 174.3(3) . . . . ?
C12 C8 C2 C3 104.1(3) . . . . ?
C12 C8 C2 C7 -75.5(4) . . . . ?
C18 C17 C16 Fe1 -58.6(2) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C20 C25 C24 C23 -1.1(8) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C36 C35 C34 Fe1 58.7(2) . . . . ?
C36 C35 C34 C33 -0.6(4) . . . . ?
C26 O27 C28 O29 -2.4(4) . . . . ?
C26 O27 C28 C33 177.3(2) . . . . ?
C26 C20 C25 C24 -175.6(4) . . . . ?
C26 C20 C21 C22 176.2(5) . . . . ?
C17 C18 C19 Fe1 59.7(2) . . . . ?
C17 C18 C19 C15 0.6(4) . . . . ?
C3 C2 C7 C6 1.4(6) . . . . ?
C16 C15 C19 Fe1 -59.9(2) . . . . ?
C16 C15 C19 C18 -0.3(4) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
C19 C18 C17 Fe1 -59.2(2) . . . . ?
C19 C18 C17 C16 -0.7(4) . . . . ?
C19 C15 C16 Fe1 60.0(2) . . . . ?
C19 C15 C16 C17 -0.1(4) . . . . ?
C35 C36 C37 Fe1 -59.4(2) . . . . ?
C35 C36 C37 C33 -0.8(4) . . . . ?
C25 C20 C26 O27 -133.9(4) . . . . ?
C25 C20 C26 C30 104.7(4) . . . . ?
C25 C20 C21 C22 -0.5(8) . . . . ?
C25 C24 C23 C22 0.6(10) . . . . ?
C34 C33 C37 Fe1 60.0(2) . . . . ?
C34 C33 C37 C36 0.5(4) . . . . ?
C37 C33 C34 Fe1 -60.1(2) . . . . ?
C37 C33 C34 C35 0.1(4) . . . . ?
C37 C36 C35 Fe1 59.2(2) . . . . ?
C37 C36 C35 C34 0.9(4) . . . . ?
C6 C5 C4 C3 2.1(7) . . . . ?
C4 C5 C6 C7 -2.2(7) . . . . ?
C24 C23 C22 C21 0.0(12) . . . . ?
C21 C20 C26 O27 49.5(5) . . . . ?
C21 C20 C26 C30 -71.9(5) . . . . ?
C21 C20 C25 C24 1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# 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_200828f
_database_code_depnum_ccdc_archive 'CCDC 2056204'
loop_
_audit_author_name
_audit_author_address
'Zhaohui Zong'
;shandong university
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-07-25 downloaded from the CCDC.
;
_audit_creation_date             2020-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H32 Fe N2 O6'
_chemical_formula_sum            'C24 H32 Fe N2 O6'
_chemical_formula_weight         500.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.1015(2)
_cell_length_b                   12.1015(2)
_cell_length_c                   16.0220(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2346.36(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.5220
_cell_measurement_theta_min      4.5370
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    5.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7967
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.053
_diffrn_reflns_theta_min         4.579
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  66.00   1.00    1.90    --  106.49 -57.00-180.00   32
  2  ω     35.00  66.00   1.00    1.90    --  106.49 -57.00-150.00   31
  3  ω     34.00  66.00   1.00    1.90    --  106.49 -57.00-120.00   32
  4  ω     91.00 117.00   1.00    0.41    --   48.45  43.00-102.00   26
  5  ω     34.00  65.00   1.00    1.90    --  106.49 -57.00  30.00   31
  6  ω     41.00  66.00   1.00    1.90    --  106.49 -57.00  90.00   25
  7  ω     95.00 167.00   1.00    1.90    --  106.49 125.00 120.00   72
  8  ω   -123.00 -36.00   1.00    0.41    --  -48.45 -19.00 150.00   87
  9  ω   -156.00 -62.00   1.00    1.90    --  -86.25 -80.00 -36.00   94
 10  ω   -146.00 -98.00   1.00    1.90    --  -86.25-113.00-117.00   48
 11  ω    -48.00 -23.00   1.00    1.90    --  -86.25  43.00-102.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0992539000
_diffrn_orient_matrix_UB_12      -0.0693249000
_diffrn_orient_matrix_UB_13      0.0299409000
_diffrn_orient_matrix_UB_21      -0.0457541000
_diffrn_orient_matrix_UB_22      -0.0024397000
_diffrn_orient_matrix_UB_23      -0.0896797000
_diffrn_orient_matrix_UB_31      0.0653865000
_diffrn_orient_matrix_UB_32      -0.1067103000
_diffrn_orient_matrix_UB_33      -0.0173941000
_diffrn_oxdiff_digest_frames     
;
0177075da34090fb0242a01d851759a2750003073f2
;
_diffrn_oxdiff_digest_hkl        
;
01049c5eaff8945b4112d664a2b4107226d6f4
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                1892
_reflns_number_total             2076
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.4678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C6(H6), C3(H3), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C12(H12A,H12B,H12C)
2.e Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70269(5) 0.29731(5) 0.2500 0.0256(3) Uani 1 2 d S T P . .
O17 O 0.6905(3) 0.4969(2) 0.42638(17) 0.0266(7) Uani 1 1 d . . . . .
O14 O 0.3813(3) 0.5670(3) 0.47473(18) 0.0333(8) Uani 1 1 d . . . . .
H14 H 0.4243 0.6042 0.5048 0.050 Uiso 1 1 calc GR . . . .
O15 O 0.3903(3) 0.4847(3) 0.35240(19) 0.0304(8) Uani 1 1 d . . . . .
N8 N 0.5964(3) 0.5767(3) 0.3210(2) 0.0217(8) Uani 1 1 d . . . . .
H8 H 0.5906 0.5872 0.2668 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6752(3) 0.5092(3) 0.3499(2) 0.0195(9) Uani 1 1 d . . . . .
C6 C 0.7383(4) 0.4488(4) 0.2003(3) 0.0277(10) Uani 1 1 d . . . . .
H6 H 0.6907 0.4925 0.1667 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4762(4) 0.7389(4) 0.3345(3) 0.0243(10) Uani 1 1 d . . . . .
H10 H 0.4466 0.7176 0.2785 0.029 Uiso 1 1 calc R . . . .
C13 C 0.4257(4) 0.5536(4) 0.4001(3) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.7456(4) 0.4505(4) 0.2897(3) 0.0226(9) Uani 1 1 d . . . . .
C3 C 0.8282(4) 0.3727(4) 0.3138(3) 0.0332(12) Uani 1 1 d . . . . .
H3 H 0.8505 0.3569 0.3694 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5200(4) 0.6330(4) 0.3765(3) 0.0216(10) Uani 1 1 d . . . . .
H9 H 0.5605 0.6541 0.4285 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8709(4) 0.3233(4) 0.2413(3) 0.0407(13) Uani 1 1 d . . . . .
H4 H 0.9271 0.2686 0.2395 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5701(4) 0.8213(4) 0.3203(3) 0.0314(11) Uani 1 1 d . . . . .
H11A H 0.6318 0.7824 0.2923 0.038 Uiso 1 1 calc R . . . .
H11B H 0.5436 0.8797 0.2819 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8160(4) 0.3690(5) 0.1717(3) 0.0379(12) Uani 1 1 d . . . . .
H5 H 0.8287 0.3497 0.1150 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3818(4) 0.7917(5) 0.3835(3) 0.0402(12) Uani 1 1 d . . . . .
H16A H 0.3171 0.7431 0.3820 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.3629 0.8631 0.3583 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.4048 0.8030 0.4415 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.6142(5) 0.8762(5) 0.3994(4) 0.0505(15) Uani 1 1 d . . . . .
H12A H 0.6745 0.9267 0.3848 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.6418 0.8194 0.4377 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.5546 0.9177 0.4265 0.076 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 2.044(5) 8_665 ?
Fe1 C6 2.044(5) . ?
Fe1 C2 2.028(5) 8_665 ?
Fe1 C2 2.028(5) . ?
Fe1 C3 2.045(5) . ?
Fe1 C3 2.045(5) 8_665 ?
Fe1 C4 2.064(5) 8_665 ?
Fe1 C4 2.064(5) . ?
Fe1 C5 2.051(5) . ?
Fe1 C5 2.051(5) 8_665 ?
O17 C7 1.248(5) . ?
O14 H14 0.8400 . ?
O14 C13 1.322(5) . ?
O15 C13 1.209(5) . ?
N8 H8 0.8800 . ?
N8 C7 1.339(6) . ?
N8 C9 1.452(5) . ?
C7 C2 1.470(6) . ?
C6 H6 0.9500 . ?
C6 C2 1.434(6) . ?
C6 C5 1.424(7) . ?
C10 H10 1.0000 . ?
C10 C9 1.541(6) . ?
C10 C11 1.528(7) . ?
C10 C16 1.526(6) . ?
C13 C9 1.538(6) . ?
C2 C3 1.426(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(7) . ?
C9 H9 1.0000 . ?
C4 H4 0.9500 . ?
C4 C5 1.411(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(7) . ?
C5 H5 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C6 Fe1 C6 122.0(3) 8_665 . ?
C6 Fe1 C3 124.44(19) . 8_665 ?
C6 Fe1 C3 68.8(2) . . ?
C6 Fe1 C3 68.8(2) 8_665 8_665 ?
C6 Fe1 C3 124.44(19) 8_665 . ?
C6 Fe1 C4 68.2(2) 8_665 8_665 ?
C6 Fe1 C4 68.2(2) . . ?
C6 Fe1 C4 160.49(19) 8_665 . ?
C6 Fe1 C4 160.49(19) . 8_665 ?
C6 Fe1 C5 157.9(2) . 8_665 ?
C6 Fe1 C5 40.70(19) 8_665 8_665 ?
C6 Fe1 C5 157.9(2) 8_665 . ?
C6 Fe1 C5 40.70(19) . . ?
C2 Fe1 C6 41.24(16) . . ?
C2 Fe1 C6 107.48(17) . 8_665 ?
C2 Fe1 C6 41.25(16) 8_665 8_665 ?
C2 Fe1 C6 107.48(17) 8_665 . ?
C2 Fe1 C2 124.5(3) 8_665 . ?
C2 Fe1 C3 161.79(18) 8_665 . ?
C2 Fe1 C3 40.99(18) . . ?
C2 Fe1 C3 40.99(18) 8_665 8_665 ?
C2 Fe1 C3 161.79(18) . 8_665 ?
C2 Fe1 C4 156.84(19) 8_665 . ?
C2 Fe1 C4 68.23(18) 8_665 8_665 ?
C2 Fe1 C4 156.84(19) . 8_665 ?
C2 Fe1 C4 68.23(18) . . ?
C2 Fe1 C5 121.85(19) . 8_665 ?
C2 Fe1 C5 68.53(19) . . ?
C2 Fe1 C5 121.85(19) 8_665 . ?
C2 Fe1 C5 68.53(19) 8_665 8_665 ?
C3 Fe1 C3 155.8(3) 8_665 . ?
C3 Fe1 C4 39.96(19) 8_665 8_665 ?
C3 Fe1 C4 121.3(2) 8_665 . ?
C3 Fe1 C4 39.96(19) . . ?
C3 Fe1 C4 121.3(2) . 8_665 ?
C3 Fe1 C5 67.7(2) . . ?
C3 Fe1 C5 107.9(2) 8_665 . ?
C3 Fe1 C5 107.8(2) . 8_665 ?
C3 Fe1 C5 67.7(2) 8_665 8_665 ?
C4 Fe1 C4 107.8(3) . 8_665 ?
C5 Fe1 C4 40.1(2) 8_665 8_665 ?
C5 Fe1 C4 124.1(2) 8_665 . ?
C5 Fe1 C4 40.1(2) . . ?
C5 Fe1 C4 124.1(2) . 8_665 ?
C5 Fe1 C5 160.0(3) . 8_665 ?
C13 O14 H14 109.5 . . ?
C7 N8 H8 119.1 . . ?
C7 N8 C9 121.8(3) . . ?
C9 N8 H8 119.1 . . ?
O17 C7 N8 121.2(4) . . ?
O17 C7 C2 120.0(4) . . ?
N8 C7 C2 118.7(4) . . ?
Fe1 C6 H6 126.3 . . ?
C2 C6 Fe1 68.8(3) . . ?
C2 C6 H6 126.5 . . ?
C5 C6 Fe1 69.9(3) . . ?
C5 C6 H6 126.5 . . ?
C5 C6 C2 106.9(5) . . ?
C9 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C9 110.6(4) . . ?
C16 C10 H10 107.5 . . ?
C16 C10 C9 112.5(4) . . ?
C16 C10 C11 111.1(4) . . ?
O14 C13 C9 116.6(4) . . ?
O15 C13 O14 120.8(4) . . ?
O15 C13 C9 122.6(4) . . ?
C7 C2 Fe1 119.9(3) . . ?
C6 C2 Fe1 70.0(3) . . ?
C6 C2 C7 128.8(4) . . ?
C3 C2 Fe1 70.1(3) . . ?
C3 C2 C7 123.2(4) . . ?
C3 C2 C6 107.7(4) . . ?
Fe1 C3 H3 126.1 . . ?
C2 C3 Fe1 68.9(3) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.8(3) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 H3 125.8 . . ?
N8 C9 C10 110.0(3) . . ?
N8 C9 C13 109.2(3) . . ?
N8 C9 H9 108.6 . . ?
C10 C9 H9 108.6 . . ?
C13 C9 C10 111.8(4) . . ?
C13 C9 H9 108.6 . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 69.3(3) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.3(4) . . ?
C5 C4 Fe1 69.4(3) . . ?
C5 C4 H4 125.9 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C10 114.8(4) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
Fe1 C5 H5 126.1 . . ?
C6 C5 Fe1 69.4(3) . . ?
C6 C5 H5 125.6 . . ?
C4 C5 Fe1 70.5(3) . . ?
C4 C5 C6 108.8(4) . . ?
C4 C5 H5 125.6 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Fe1 C6 C2 C7 -112.9(5) . . . . ?
Fe1 C6 C2 C3 60.3(3) . . . . ?
Fe1 C6 C5 C4 -59.7(4) . . . . ?
Fe1 C2 C3 C4 60.0(4) . . . . ?
Fe1 C3 C4 C5 58.6(4) . . . . ?
Fe1 C4 C5 C6 59.0(4) . . . . ?
O17 C7 C2 Fe1 89.0(4) . . . . ?
O17 C7 C2 C6 176.4(5) . . . . ?
O17 C7 C2 C3 4.2(7) . . . . ?
O14 C13 C9 N8 148.9(4) . . . . ?
O14 C13 C9 C10 -89.1(5) . . . . ?
O15 C13 C9 N8 -33.7(6) . . . . ?
O15 C13 C9 C10 88.3(5) . . . . ?
N8 C7 C2 Fe1 -92.0(4) . . . . ?
N8 C7 C2 C6 -4.5(7) . . . . ?
N8 C7 C2 C3 -176.7(4) . . . . ?
C7 N8 C9 C10 154.9(4) . . . . ?
C7 N8 C9 C13 -82.1(5) . . . . ?
C7 C2 C3 Fe1 113.4(4) . . . . ?
C7 C2 C3 C4 173.4(4) . . . . ?
C6 C2 C3 Fe1 -60.2(3) . . . . ?
C6 C2 C3 C4 -0.2(6) . . . . ?
C2 C6 C5 Fe1 59.1(3) . . . . ?
C2 C6 C5 C4 -0.6(6) . . . . ?
C2 C3 C4 Fe1 -58.8(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 Fe1 -58.5(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C9 N8 C7 O17 -4.2(6) . . . . ?
C9 N8 C7 C2 176.8(4) . . . . ?
C9 C10 C11 C12 -71.6(5) . . . . ?
C11 C10 C9 N8 -64.5(4) . . . . ?
C11 C10 C9 C13 174.0(4) . . . . ?
C5 C6 C2 Fe1 -59.8(3) . . . . ?
C5 C6 C2 C7 -172.6(5) . . . . ?
C5 C6 C2 C3 0.5(6) . . . . ?
C16 C10 C9 N8 170.7(4) . . . . ?
C16 C10 C9 C13 49.2(5) . . . . ?
C16 C10 C11 C12 54.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_201123i
_database_code_depnum_ccdc_archive 'CCDC 2056203'
loop_
_audit_author_name
_audit_author_address
'Zhaohui Zong'
;shandong university
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-07-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Fe N4 O4, 3(C4 H8 O)'
_chemical_formula_sum            'C64 H66 Fe N4 O7'
_chemical_formula_weight         1059.05
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeNO
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   16.6972(2)
_cell_length_b                   10.48428(16)
_cell_length_c                   30.9632(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.0890(14)
_cell_angle_gamma                90
_cell_volume                     5336.52(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12916
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.3670
_cell_measurement_theta_min      2.7900
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25689
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 175.00   1.00    1.50    --  106.49  38.00  30.00   82
  2  ω     94.00 177.00   1.00    1.50    --  106.49  57.00 -30.00   83
  3  ω     93.00 177.00   1.00    1.50    --  106.49  57.00 -60.00   84
  4  ω     86.00 163.00   1.00    1.50    --  106.49  78.00 -95.00   77
  5  ω     49.00  74.00   1.00    0.20    --   48.45  78.00 -95.00   25
  6  ω     97.00 141.00   1.00    1.50    --  106.49  38.00-180.00   44
  7  ω    145.00 177.00   1.00    1.50    --  106.49  38.00-180.00   32
  8  ω     94.00 178.00   1.00    1.50    --  106.49  19.00-120.00   84
  9  ω     34.00  63.00   1.00    1.50    --  106.49 -57.00-180.00   29
 10  ω     95.00 171.00   1.00    1.50    --  106.49 125.00  60.00   76
 11  ω     95.00 178.00   1.00    1.50    --  106.49 125.00 120.00   83
 12  ω     34.00  66.00   1.00    1.50    --  106.49 -57.00  60.00   32
 13  ω     34.00  59.00   1.00    1.50    --  106.49 -57.00  90.00   25
 14  ω     35.00 105.00   1.00    1.50    --  106.49 -78.00 139.00   70
 15  ω    -14.00  54.00   1.00    0.20    --   48.45 -78.00 139.00   68
 16  ω     34.00 111.00   1.00    1.50    --  106.49-125.00 -90.00   77
 17  ω    -70.00  23.00   1.00    0.20    --  -48.45  78.00 -95.00   93
 18  ω    -80.00 -21.00   1.00    1.50    --  -86.25  78.00 -95.00   59
 19  ω    -27.00  26.00   1.00    0.20    --  -48.45  19.00 -90.00   53
 20  ω    -43.00 -13.00   1.00    1.50    --  -86.25  38.00  90.00   30
 21  ω   -159.00 -86.00   1.00    1.50    --  -86.25 -38.00  30.00   73
 22  ω   -104.00 -79.00   1.00    1.50    --  -86.25 -78.00 139.00   25
 23  ω   -104.00 -28.00   1.00    0.20    --  -48.45 -78.00 139.00   76
 24  ω   -120.00 -74.00   1.00    0.20    --  -48.45-125.00 -60.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0511589000
_diffrn_orient_matrix_UB_12      0.1152253000
_diffrn_orient_matrix_UB_13      0.0195405000
_diffrn_orient_matrix_UB_21      0.0059513000
_diffrn_orient_matrix_UB_22      0.0460359000
_diffrn_orient_matrix_UB_23      -0.0465820000
_diffrn_orient_matrix_UB_31      -0.0783020000
_diffrn_orient_matrix_UB_32      0.0786839000
_diffrn_orient_matrix_UB_33      -0.0013399000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                8920
_reflns_number_total             9383
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0018(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+3.1080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C48(H48A,H48B), C69(H69A,H69B), C66(H66A,H66B), C65(H65A,
 H65B), C63(H63A,H63B), C68(H68A,H68B), C70(H70A,H70B), C75(H75A,H75B),
 C76(H76A,H76B), C64(H64A,H64B), C71(H71A,H71B), C73(H73A,H73B), C74(H74A,H74B)
2.c Aromatic/amide H refined with riding coordinates:
 N52(H52), N19(H19), N22(H22), N49(H49), C29(H29), C30(H30), C61(H61),
 C17(H17), C10(H10), C16(H16), C58(H58), C13(H13), C15(H15), C46(H46), C8(H8),
 C60(H60), C47(H47), C7(H7), C59(H59), C37(H37), C11(H11), C28(H28), C31(H31),
 C45(H45), C38(H38), C14(H14), C40(H40), C43(H43), C44(H44), C41(H41)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70751(3) 0.50519(6) 0.37505(2) 0.02332(15) Uani 1 1 d . . . . .
O24 O 0.90561(15) 0.6217(3) 0.43661(9) 0.0306(6) Uani 1 1 d . . . . .
O54 O 0.54810(15) 0.3791(3) 0.43490(9) 0.0305(6) Uani 1 1 d . . . . .
O56 O 0.66106(17) 0.6237(3) 0.51280(11) 0.0370(7) Uani 1 1 d . . . . .
O26 O 0.84313(17) 0.3861(3) 0.51261(10) 0.0363(7) Uani 1 1 d . . . . .
N52 N 0.66638(19) 0.3757(3) 0.48340(11) 0.0284(7) Uani 1 1 d . . . . .
H52 H 0.719297 0.363352 0.487423 0.034 Uiso 1 1 calc R U . . .
N19 N 0.9707(2) 0.4329(3) 0.54702(10) 0.0287(7) Uani 1 1 d . . . . .
H19 H 1.006196 0.493879 0.555441 0.034 Uiso 1 1 calc R U . . .
N22 N 0.81826(19) 0.6365(3) 0.48435(10) 0.0274(7) Uani 1 1 d . . . . .
H22 H 0.768442 0.653612 0.488281 0.033 Uiso 1 1 calc R U . . .
C57 C 0.6694(2) 0.3522(3) 0.40616(13) 0.0246(8) Uani 1 1 d . . . . .
O62 O 1.1117(2) 0.4598(4) 0.76874(12) 0.0632(11) Uani 1 1 d . . . . .
C23 C 0.8349(2) 0.6366(3) 0.44392(12) 0.0237(7) Uani 1 1 d . . . . .
C4 C 1.0241(2) 0.1025(4) 0.66173(12) 0.0235(7) Uani 1 1 d . . . . .
C3 C 1.0317(2) -0.0278(4) 0.67471(13) 0.0261(8) Uani 1 1 d . . . . .
N49 N 0.5578(2) 0.5772(3) 0.54898(12) 0.0323(7) Uani 1 1 d . . . . .
H49 H 0.527326 0.516683 0.557321 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8803(2) 0.6088(4) 0.52206(13) 0.0301(8) Uani 1 1 d . . . . .
H21 H 0.931717 0.652871 0.518279 0.036 Uiso 1 1 calc R U . . .
C53 C 0.6235(2) 0.3704(3) 0.44262(13) 0.0241(7) Uani 1 1 d . . . . .
C50 C 0.6172(2) 0.5450(4) 0.52667(12) 0.0268(8) Uani 1 1 d . . . . .
C51 C 0.6283(2) 0.4009(4) 0.52108(14) 0.0310(9) Uani 1 1 d . . . . .
H51 H 0.573625 0.359212 0.516389 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0169(2) 0.1363(4) 0.61651(12) 0.0243(7) Uani 1 1 d . . . . .
C6 C 1.0044(2) 0.2653(4) 0.60433(13) 0.0260(8) Uani 1 1 d . . . . .
C20 C 0.8966(2) 0.4650(4) 0.52622(12) 0.0269(8) Uani 1 1 d . . . . .
C27 C 0.7667(2) 0.6561(4) 0.40716(13) 0.0251(8) Uani 1 1 d . . . . .
C18 C 0.9950(2) 0.3016(4) 0.55632(13) 0.0288(8) Uani 1 1 d . . . . .
H18A H 1.047421 0.286694 0.546355 0.035 Uiso 1 1 calc R U . . .
H18B H 0.954000 0.244832 0.539090 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8541(3) 0.6585(4) 0.56380(14) 0.0381(10) Uani 1 1 d . . . . .
H25A H 0.849022 0.751588 0.562236 0.057 Uiso 1 1 calc R U . . .
H25B H 0.894915 0.634877 0.589285 0.057 Uiso 1 1 calc R U . . .
H25C H 0.801522 0.620974 0.566657 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6391(2) 0.6690(4) 0.36426(15) 0.0317(9) Uani 1 1 d . . . . .
H29 H 0.581788 0.674656 0.355307 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6970(3) 0.6648(4) 0.33621(15) 0.0340(9) Uani 1 1 d . . . . .
H30 H 0.685202 0.667252 0.305072 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0371(2) -0.0614(4) 0.71981(13) 0.0286(8) Uani 1 1 d . . . . .
C9 C 1.0228(2) 0.1980(4) 0.69401(13) 0.0281(8) Uani 1 1 d . . . . .
C61 C 0.7557(2) 0.3463(4) 0.40795(13) 0.0266(8) Uani 1 1 d . . . . .
H61 H 0.795871 0.345017 0.433795 0.032 Uiso 1 1 calc R U . . .
C17 C 1.0275(3) -0.0883(4) 0.59787(14) 0.0321(9) Uani 1 1 d . . . . .
H17 H 1.029870 -0.152036 0.576340 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0302(2) 0.1603(4) 0.73935(13) 0.0322(9) Uani 1 1 d . . . . .
H10 H 1.030432 0.223933 0.761226 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6795(3) 0.3460(5) 0.56215(15) 0.0420(10) Uani 1 1 d . . . . .
H55A H 0.682935 0.253200 0.559215 0.063 Uiso 1 1 calc R U . . .
H55B H 0.654273 0.366535 0.587605 0.063 Uiso 1 1 calc R U . . .
H55C H 0.734218 0.382792 0.566183 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0205(2) 0.0354(4) 0.58567(13) 0.0307(9) Uani 1 1 d . . . . .
H16 H 1.017918 0.056298 0.555601 0.037 Uiso 1 1 calc R U . . .
C58 C 0.6315(2) 0.3524(4) 0.36085(14) 0.0292(8) Uani 1 1 d . . . . .
H58 H 0.574668 0.355698 0.349971 0.035 Uiso 1 1 calc R U . . .
C48 C 0.5425(3) 0.7087(4) 0.55968(14) 0.0319(9) Uani 1 1 d . . . . .
H48A H 0.483515 0.725848 0.551462 0.038 Uiso 1 1 calc R U . . .
H48B H 0.571121 0.765322 0.541791 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0312(2) -0.1247(4) 0.64247(14) 0.0274(8) Uani 1 1 d . . . . .
C13 C 1.0406(2) -0.1908(4) 0.73127(15) 0.0333(9) Uani 1 1 d . . . . .
H13 H 1.044730 -0.214279 0.761211 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0344(2) -0.2531(4) 0.65591(15) 0.0340(9) Uani 1 1 d . . . . .
H15 H 1.033941 -0.318643 0.634679 0.041 Uiso 1 1 calc R U . . .
C46 C 0.5424(3) 1.0947(4) 0.60547(15) 0.0343(9) Uani 1 1 d . . . . .
H46 H 0.523381 1.159729 0.584828 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0108(2) 0.3250(4) 0.68047(14) 0.0311(8) Uani 1 1 d . . . . .
H8 H 1.009194 0.390016 0.701672 0.037 Uiso 1 1 calc R U . . .
C60 C 0.7704(3) 0.3427(4) 0.36388(15) 0.0319(9) Uani 1 1 d . . . . .
H60 H 0.822149 0.338473 0.355175 0.038 Uiso 1 1 calc R U . . .
C69 C 0.8259(4) -0.0487(6) 0.61320(19) 0.0600(15) Uani 1 1 d . . . . .
H69A H 0.803984 -0.101898 0.587414 0.072 Uiso 1 1 calc R U . . .
H69B H 0.884170 -0.030949 0.613176 0.072 Uiso 1 1 calc R U . . .
C32 C 0.5734(2) 1.1294(4) 0.65008(15) 0.0322(9) Uani 1 1 d . . . . .
C34 C 0.5949(2) 0.9005(4) 0.66648(14) 0.0298(8) Uani 1 1 d . . . . .
C47 C 0.5397(2) 0.9725(4) 0.59214(14) 0.0328(9) Uani 1 1 d . . . . .
H47 H 0.518811 0.953418 0.562297 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0013(2) 0.3568(4) 0.63656(13) 0.0303(8) Uani 1 1 d . . . . .
H7 H 0.992391 0.443449 0.628135 0.036 Uiso 1 1 calc R U . . .
C59 C 0.6936(3) 0.3467(4) 0.33531(14) 0.0324(9) Uani 1 1 d . . . . .
H59 H 0.685552 0.345609 0.304169 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5971(3) 0.6475(4) 0.63857(15) 0.0365(9) Uani 1 1 d . . . . .
H37 H 0.598866 0.561390 0.629274 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0367(2) 0.0381(4) 0.75114(13) 0.0340(10) Uani 1 1 d . . . . .
H11 H 1.041202 0.016654 0.781275 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6816(2) 0.6632(4) 0.40865(14) 0.0276(8) Uani 1 1 d . . . . .
H28 H 0.657698 0.664026 0.434325 0.033 Uiso 1 1 calc R U . . .
C66 C 1.1285(3) 0.5009(6) 0.81274(15) 0.0498(11) Uani 1 1 d . . . . .
H66A H 1.107034 0.438902 0.831971 0.060 Uiso 1 1 calc R U . . .
H66B H 1.102978 0.584912 0.815812 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5674(2) 0.8698(4) 0.62176(14) 0.0281(8) Uani 1 1 d . . . . .
C36 C 0.5695(2) 0.7419(4) 0.60775(14) 0.0296(8) Uani 1 1 d . . . . .
C33 C 0.5982(2) 1.0293(4) 0.68066(14) 0.0302(9) Uani 1 1 d . . . . .
C31 C 0.7755(2) 0.6563(4) 0.36190(14) 0.0298(8) Uani 1 1 d . . . . .
H31 H 0.825252 0.651521 0.351114 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5814(3) 1.2557(4) 0.66431(18) 0.0409(10) Uani 1 1 d . . . . .
H45 H 0.564815 1.322627 0.644029 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6216(3) 0.8025(4) 0.69743(15) 0.0359(9) Uani 1 1 d . . . . .
C65 C 1.2197(3) 0.5105(6) 0.82497(17) 0.0583(13) Uani 1 1 d . . . . .
H65A H 1.243834 0.430068 0.838015 0.070 Uiso 1 1 calc R U . . .
H65B H 1.236155 0.581637 0.845667 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6220(3) 0.6773(4) 0.68269(16) 0.0410(10) Uani 1 1 d . . . . .
H38 H 0.639594 0.611006 0.703053 0.049 Uiso 1 1 calc R U . . .
C63 C 1.1839(3) 0.4578(6) 0.75076(19) 0.0583(14) Uani 1 1 d . . . . .
H63A H 1.174168 0.494588 0.720845 0.070 Uiso 1 1 calc R U . . .
H63B H 1.203958 0.369390 0.749224 0.070 Uiso 1 1 calc R U . . .
C68 C 0.8146(4) -0.1065(7) 0.6521(3) 0.0737(19) Uani 1 1 d . . . . .
H68A H 0.857253 -0.171268 0.661364 0.088 Uiso 1 1 calc R U . . .
H68B H 0.760766 -0.148724 0.648244 0.088 Uiso 1 1 calc R U . . .
O67 O 0.8198(3) 0.0011(11) 0.68658(18) 0.141(3) Uani 1 1 d . . . . .
C14 C 1.0382(3) -0.2855(4) 0.69961(17) 0.0375(10) Uani 1 1 d . . . . .
H14 H 1.039209 -0.372691 0.707977 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6491(3) 0.8373(5) 0.74275(16) 0.0462(11) Uani 1 1 d . . . . .
H40 H 0.665317 0.772109 0.763758 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6281(3) 1.0605(5) 0.72536(15) 0.0381(10) Uani 1 1 d . . . . .
C43 C 0.6356(3) 1.1891(5) 0.73747(18) 0.0479(12) Uani 1 1 d . . . . .
H43 H 0.656723 1.210861 0.767061 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6130(3) 1.2851(5) 0.70726(19) 0.0475(12) Uani 1 1 d . . . . .
H44 H 0.619148 1.371745 0.716158 0.057 Uiso 1 1 calc R U . . .
O72 O 0.3546(4) 0.9318(8) 0.52954(19) 0.119(3) Uani 1 1 d . . . . .
C70 C 0.7809(6) 0.0653(7) 0.6139(2) 0.081(2) Uani 1 1 d . . . . .
H70A H 0.793594 0.124829 0.591239 0.097 Uiso 1 1 calc R U . . .
H70B H 0.721901 0.046386 0.607539 0.097 Uiso 1 1 calc R U . . .
C75 C 0.2350(4) 1.0039(7) 0.5522(2) 0.0728(16) Uani 1 1 d . . . . .
H75A H 0.213141 1.078830 0.565734 0.087 Uiso 1 1 calc R U . . .
H75B H 0.209168 0.925348 0.561052 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6523(3) 0.9581(5) 0.75580(16) 0.0474(11) Uani 1 1 d . . . . .
H41 H 0.671020 0.977384 0.785855 0.057 Uiso 1 1 calc R U . . .
C76 C 0.3256(4) 0.9974(8) 0.5637(2) 0.0689(15) Uani 1 1 d . . . . .
H76A H 0.348807 1.084463 0.566957 0.083 Uiso 1 1 calc R U . . .
H76B H 0.341977 0.951525 0.591842 0.083 Uiso 1 1 calc R U . . .
C64 C 1.2436(4) 0.5360(9) 0.7807(2) 0.081(2) Uani 1 1 d . . . . .
H64A H 1.238389 0.627564 0.772901 0.097 Uiso 1 1 calc R U . . .
H64B H 1.300047 0.507842 0.780147 0.097 Uiso 1 1 calc R U . . .
C71 C 0.8014(3) 0.1218(7) 0.6558(2) 0.0620(16) Uani 1 1 d . . . . .
H71A H 0.755519 0.172250 0.663253 0.074 Uiso 1 1 calc R U . . .
H71B H 0.849819 0.177327 0.657710 0.074 Uiso 1 1 calc R U . . .
C73 C 0.3005(4) 0.9593(8) 0.4919(2) 0.0760(18) Uani 1 1 d . . . . .
H73A H 0.287404 0.880088 0.474746 0.091 Uiso 1 1 calc R U . . .
H73B H 0.326000 1.019655 0.473799 0.091 Uiso 1 1 calc R U . . .
C74 C 0.2235(5) 1.0166(10) 0.5019(2) 0.087(2) Uani 1 1 d . . . . .
H74A H 0.175109 0.968699 0.487322 0.104 Uiso 1 1 calc R U . . .
H74B H 0.218017 1.107106 0.492660 0.104 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 C57 2.029(4) . ?
Fe1 C27 2.031(4) . ?
Fe1 C29 2.057(4) . ?
Fe1 C30 2.050(4) . ?
Fe1 C61 2.043(4) . ?
Fe1 C58 2.044(4) . ?
Fe1 C60 2.062(4) . ?
Fe1 C59 2.057(4) . ?
Fe1 C28 2.043(4) . ?
Fe1 C31 2.031(4) . ?
O24 C23 1.250(5) . ?
O54 C53 1.244(5) . ?
O56 C50 1.230(5) . ?
O26 C20 1.236(5) . ?
N52 H52 0.8800 . ?
N52 C53 1.339(5) . ?
N52 C51 1.447(5) . ?
N19 H19 0.8800 . ?
N19 C20 1.333(5) . ?
N19 C18 1.450(5) . ?
N22 H22 0.8800 . ?
N22 C23 1.329(5) . ?
N22 C21 1.448(5) . ?
C57 C53 1.483(5) . ?
C57 C61 1.433(5) . ?
C57 C58 1.435(6) . ?
O62 C66 1.409(6) . ?
O62 C63 1.413(7) . ?
C23 C27 1.476(5) . ?
C4 C3 1.424(6) . ?
C4 C5 1.429(5) . ?
C4 C9 1.418(5) . ?
C3 C12 1.427(6) . ?
C3 C2 1.423(6) . ?
N49 H49 0.8800 . ?
N49 C50 1.348(5) . ?
N49 C48 1.450(5) . ?
C21 H21 1.0000 . ?
C21 C20 1.534(6) . ?
C21 C25 1.527(6) . ?
C50 C51 1.535(6) . ?
C51 H51 1.0000 . ?
C51 C55 1.516(6) . ?
C5 C6 1.410(6) . ?
C5 C16 1.433(6) . ?
C6 C18 1.516(5) . ?
C6 C7 1.391(6) . ?
C27 C28 1.433(5) . ?
C27 C31 1.434(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.410(7) . ?
C29 C28 1.433(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(6) . ?
C12 C13 1.401(6) . ?
C12 C11 1.426(6) . ?
C9 C10 1.443(6) . ?
C9 C8 1.400(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.429(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.350(6) . ?
C17 C2 1.424(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.331(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C16 H16 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.412(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C36 1.519(6) . ?
C2 C15 1.407(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(7) . ?
C46 H46 0.9500 . ?
C46 C32 1.435(7) . ?
C46 C47 1.345(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.382(6) . ?
C60 H60 0.9500 . ?
C60 C59 1.425(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.390(10) . ?
C69 C70 1.415(9) . ?
C32 C33 1.425(6) . ?
C32 C45 1.394(6) . ?
C34 C35 1.417(6) . ?
C34 C33 1.419(6) . ?
C34 C39 1.422(6) . ?
C47 H47 0.9500 . ?
C47 C35 1.437(6) . ?
C7 H7 0.9500 . ?
C59 H59 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.396(6) . ?
C37 C38 1.392(7) . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.508(8) . ?
C35 C36 1.411(6) . ?
C33 C42 1.425(6) . ?
C31 H31 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.377(8) . ?
C39 C38 1.390(7) . ?
C39 C40 1.445(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.518(9) . ?
C38 H38 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.483(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 O67 1.545(12) . ?
O67 C71 1.582(11) . ?
C14 H14 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.327(8) . ?
C42 C43 1.400(7) . ?
C42 C41 1.439(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(8) . ?
C44 H44 0.9500 . ?
O72 C76 1.417(8) . ?
O72 C73 1.374(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.412(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.494(9) . ?
C75 C74 1.542(9) . ?
C41 H41 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.500(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 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
C57 Fe1 C27 123.32(16) . . ?
C57 Fe1 C29 121.69(16) . . ?
C57 Fe1 C30 157.18(16) . . ?
C57 Fe1 C61 41.21(15) . . ?
C57 Fe1 C58 41.25(17) . . ?
C57 Fe1 C60 68.78(16) . . ?
C57 Fe1 C59 68.50(16) . . ?
C57 Fe1 C28 106.69(14) . . ?
C57 Fe1 C31 160.75(16) . . ?
C27 Fe1 C29 68.79(16) . . ?
C27 Fe1 C30 68.63(17) . . ?
C27 Fe1 C61 105.99(14) . . ?
C27 Fe1 C58 161.24(16) . . ?
C27 Fe1 C60 120.46(16) . . ?
C27 Fe1 C59 156.42(16) . . ?
C27 Fe1 C28 41.18(15) . . ?
C29 Fe1 C60 161.28(17) . . ?
C30 Fe1 C29 40.15(18) . . ?
C30 Fe1 C60 124.71(19) . . ?
C30 Fe1 C59 108.63(16) . . ?
C61 Fe1 C29 157.02(17) . . ?
C61 Fe1 C30 160.70(16) . . ?
C61 Fe1 C58 69.12(16) . . ?
C61 Fe1 C60 40.74(17) . . ?
C61 Fe1 C59 68.45(17) . . ?
C61 Fe1 C28 120.50(17) . . ?
C58 Fe1 C29 108.25(15) . . ?
C58 Fe1 C30 121.85(17) . . ?
C58 Fe1 C60 68.39(17) . . ?
C58 Fe1 C59 40.27(17) . . ?
C59 Fe1 C29 125.18(18) . . ?
C59 Fe1 C60 40.49(17) . . ?
C28 Fe1 C29 40.92(17) . . ?
C28 Fe1 C30 68.46(18) . . ?
C28 Fe1 C58 124.51(16) . . ?
C28 Fe1 C60 156.22(16) . . ?
C28 Fe1 C59 161.51(16) . . ?
C31 Fe1 C27 41.35(17) . . ?
C31 Fe1 C29 68.30(17) . . ?
C31 Fe1 C30 40.45(17) . . ?
C31 Fe1 C61 123.43(16) . . ?
C31 Fe1 C58 156.37(17) . . ?
C31 Fe1 C60 106.97(15) . . ?
C31 Fe1 C59 121.25(17) . . ?
C31 Fe1 C28 69.21(17) . . ?
C53 N52 H52 119.0 . . ?
C53 N52 C51 122.0(3) . . ?
C51 N52 H52 119.0 . . ?
C20 N19 H19 118.7 . . ?
C20 N19 C18 122.6(3) . . ?
C18 N19 H19 118.7 . . ?
C23 N22 H22 119.3 . . ?
C23 N22 C21 121.4(3) . . ?
C21 N22 H22 119.3 . . ?
C53 C57 Fe1 120.4(2) . . ?
C61 C57 Fe1 69.9(2) . . ?
C61 C57 C53 128.7(4) . . ?
C61 C57 C58 107.8(4) . . ?
C58 C57 Fe1 69.9(2) . . ?
C58 C57 C53 123.1(3) . . ?
C66 O62 C63 110.3(4) . . ?
O24 C23 N22 122.1(3) . . ?
O24 C23 C27 120.2(3) . . ?
N22 C23 C27 117.8(3) . . ?
C3 C4 C5 120.2(4) . . ?
C9 C4 C3 119.4(3) . . ?
C9 C4 C5 120.4(3) . . ?
C4 C3 C12 120.0(3) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 C12 120.1(3) . . ?
C50 N49 H49 119.0 . . ?
C50 N49 C48 122.0(3) . . ?
C48 N49 H49 119.0 . . ?
N22 C21 H21 108.7 . . ?
N22 C21 C20 110.9(3) . . ?
N22 C21 C25 110.1(3) . . ?
C20 C21 H21 108.7 . . ?
C25 C21 H21 108.7 . . ?
C25 C21 C20 109.7(3) . . ?
O54 C53 N52 122.3(3) . . ?
O54 C53 C57 120.2(3) . . ?
N52 C53 C57 117.5(3) . . ?
O56 C50 N49 123.2(4) . . ?
O56 C50 C51 122.0(4) . . ?
N49 C50 C51 114.8(3) . . ?
N52 C51 C50 110.5(3) . . ?
N52 C51 H51 108.8 . . ?
N52 C51 C55 110.1(3) . . ?
C50 C51 H51 108.8 . . ?
C55 C51 C50 109.9(4) . . ?
C55 C51 H51 108.8 . . ?
C4 C5 C16 117.6(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C16 123.4(4) . . ?
C5 C6 C18 119.2(3) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 C18 121.3(4) . . ?
O26 C20 N19 123.3(4) . . ?
O26 C20 C21 121.5(4) . . ?
N19 C20 C21 115.1(3) . . ?
C23 C27 Fe1 120.9(3) . . ?
C28 C27 Fe1 69.9(2) . . ?
C28 C27 C23 128.2(4) . . ?
C28 C27 C31 107.6(4) . . ?
C31 C27 Fe1 69.3(2) . . ?
C31 C27 C23 123.9(3) . . ?
N19 C18 C6 114.2(3) . . ?
N19 C18 H18A 108.7 . . ?
N19 C18 H18B 108.7 . . ?
C6 C18 H18A 108.7 . . ?
C6 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Fe1 C29 H29 127.0 . . ?
C30 C29 Fe1 69.6(2) . . ?
C30 C29 H29 125.9 . . ?
C30 C29 C28 108.1(4) . . ?
C28 C29 Fe1 69.0(2) . . ?
C28 C29 H29 125.9 . . ?
Fe1 C30 H30 126.8 . . ?
C29 C30 Fe1 70.2(2) . . ?
C29 C30 H30 125.5 . . ?
C29 C30 C31 108.9(4) . . ?
C31 C30 Fe1 69.0(2) . . ?
C31 C30 H30 125.5 . . ?
C13 C12 C3 118.6(4) . . ?
C13 C12 C11 122.8(4) . . ?
C11 C12 C3 118.6(4) . . ?
C4 C9 C10 118.9(4) . . ?
C8 C9 C4 118.7(4) . . ?
C8 C9 C10 122.4(4) . . ?
Fe1 C61 H61 126.2 . . ?
C57 C61 Fe1 68.9(2) . . ?
C57 C61 H61 126.1 . . ?
C60 C61 Fe1 70.4(2) . . ?
C60 C61 C57 107.7(4) . . ?
C60 C61 H61 126.1 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C2 121.1(4) . . ?
C2 C17 H17 119.5 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C5 C16 H16 118.9 . . ?
C17 C16 C5 122.3(4) . . ?
C17 C16 H16 118.9 . . ?
Fe1 C58 H58 126.3 . . ?
C57 C58 Fe1 68.8(2) . . ?
C57 C58 H58 126.1 . . ?
C59 C58 Fe1 70.4(2) . . ?
C59 C58 C57 107.8(4) . . ?
C59 C58 H58 126.1 . . ?
N49 C48 H48A 108.7 . . ?
N49 C48 H48B 108.7 . . ?
N49 C48 C36 114.1(4) . . ?
H48A C48 H48B 107.6 . . ?
C36 C48 H48A 108.7 . . ?
C36 C48 H48B 108.7 . . ?
C3 C2 C17 118.9(4) . . ?
C15 C2 C3 118.7(4) . . ?
C15 C2 C17 122.4(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C2 C15 H15 119.5 . . ?
C14 C15 C2 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C32 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C47 C46 C32 121.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
Fe1 C60 H60 127.0 . . ?
C61 C60 Fe1 68.9(2) . . ?
C61 C60 H60 126.1 . . ?
C59 C60 Fe1 69.6(2) . . ?
C59 C60 C61 107.8(4) . . ?
C59 C60 H60 126.1 . . ?
H69A C69 H69B 109.3 . . ?
C68 C69 H69A 111.5 . . ?
C68 C69 H69B 111.5 . . ?
C68 C69 C70 101.6(6) . . ?
C70 C69 H69A 111.5 . . ?
C70 C69 H69B 111.5 . . ?
C33 C32 C46 117.8(4) . . ?
C45 C32 C46 122.9(4) . . ?
C45 C32 C33 119.3(4) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 C39 120.3(4) . . ?
C33 C34 C39 119.3(4) . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C35 121.9(4) . . ?
C35 C47 H47 119.1 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(4) . . ?
C8 C7 H7 119.1 . . ?
Fe1 C59 H59 126.7 . . ?
C58 C59 Fe1 69.4(2) . . ?
C58 C59 C60 108.9(4) . . ?
C58 C59 H59 125.6 . . ?
C60 C59 Fe1 69.9(2) . . ?
C60 C59 H59 125.6 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
Fe1 C28 H28 126.2 . . ?
C27 C28 Fe1 69.0(2) . . ?
C27 C28 C29 107.4(4) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 Fe1 70.1(2) . . ?
C29 C28 H28 126.3 . . ?
O62 C66 H66A 110.4 . . ?
O62 C66 H66B 110.4 . . ?
O62 C66 C65 106.5(4) . . ?
H66A C66 H66B 108.6 . . ?
C65 C66 H66A 110.4 . . ?
C65 C66 H66B 110.4 . . ?
C34 C35 C47 117.8(4) . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 C47 122.5(4) . . ?
C37 C36 C48 120.9(4) . . ?
C37 C36 C35 119.1(4) . . ?
C35 C36 C48 120.0(4) . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 C42 120.4(4) . . ?
C42 C33 C32 119.2(4) . . ?
Fe1 C31 H31 125.7 . . ?
C27 C31 Fe1 69.3(2) . . ?
C27 C31 H31 126.0 . . ?
C30 C31 Fe1 70.5(2) . . ?
C30 C31 C27 107.9(4) . . ?
C30 C31 H31 126.0 . . ?
C32 C45 H45 119.4 . . ?
C44 C45 C32 121.1(5) . . ?
C44 C45 H45 119.4 . . ?
C34 C39 C40 118.7(4) . . ?
C38 C39 C34 118.7(4) . . ?
C38 C39 C40 122.6(4) . . ?
C66 C65 H65A 111.5 . . ?
C66 C65 H65B 111.5 . . ?
C66 C65 C64 101.5(4) . . ?
H65A C65 H65B 109.3 . . ?
C64 C65 H65A 111.5 . . ?
C64 C65 H65B 111.5 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
O62 C63 H63A 110.6 . . ?
O62 C63 H63B 110.6 . . ?
O62 C63 C64 105.8(5) . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
C69 C68 H68A 110.5 . . ?
C69 C68 H68B 110.5 . . ?
C69 C68 O67 106.3(6) . . ?
H68A C68 H68B 108.7 . . ?
O67 C68 H68A 110.5 . . ?
O67 C68 H68B 110.5 . . ?
C68 O67 C71 100.7(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.7(5) . . ?
C41 C40 H40 119.1 . . ?
C33 C42 C41 118.4(4) . . ?
C43 C42 C33 118.7(5) . . ?
C43 C42 C41 122.8(5) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C73 O72 C76 105.7(6) . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 C69 109.0(6) . . ?
C71 C70 H70A 109.9 . . ?
C71 C70 H70B 109.9 . . ?
H75A C75 H75B 109.4 . . ?
C76 C75 H75A 111.6 . . ?
C76 C75 H75B 111.6 . . ?
C76 C75 C74 100.8(6) . . ?
C74 C75 H75A 111.6 . . ?
C74 C75 H75B 111.6 . . ?
C40 C41 C42 121.4(4) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
O72 C76 C75 108.0(6) . . ?
O72 C76 H76A 110.1 . . ?
O72 C76 H76B 110.1 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C65 C64 H64A 111.3 . . ?
C65 C64 H64B 111.3 . . ?
C63 C64 C65 102.3(5) . . ?
C63 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
O67 C71 H71A 111.4 . . ?
O67 C71 H71B 111.4 . . ?
C70 C71 O67 102.0(6) . . ?
C70 C71 H71A 111.4 . . ?
C70 C71 H71B 111.4 . . ?
H71A C71 H71B 109.2 . . ?
O72 C73 H73A 109.3 . . ?
O72 C73 H73B 109.3 . . ?
O72 C73 C74 111.8(6) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C75 C74 H74A 111.3 . . ?
C75 C74 H74B 111.3 . . ?
C73 C74 C75 102.3(6) . . ?
C73 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?

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
Fe1 C57 C53 O54 89.0(4) . . . . ?
Fe1 C57 C53 N52 -91.6(4) . . . . ?
Fe1 C57 C61 C60 -59.9(3) . . . . ?
Fe1 C57 C58 C59 59.8(3) . . . . ?
Fe1 C27 C28 C29 -59.8(3) . . . . ?
Fe1 C27 C31 C30 60.2(3) . . . . ?
Fe1 C29 C30 C31 -58.3(3) . . . . ?
Fe1 C29 C28 C27 59.1(3) . . . . ?
Fe1 C30 C31 C27 -59.5(3) . . . . ?
Fe1 C61 C60 C59 -58.9(3) . . . . ?
Fe1 C58 C59 C60 59.0(3) . . . . ?
Fe1 C60 C59 C58 -58.6(3) . . . . ?
O24 C23 C27 Fe1 86.2(4) . . . . ?
O24 C23 C27 C28 173.9(4) . . . . ?
O24 C23 C27 C31 1.6(6) . . . . ?
O56 C50 C51 N52 -25.6(5) . . . . ?
O56 C50 C51 C55 96.1(5) . . . . ?
N22 C23 C27 Fe1 -94.3(4) . . . . ?
N22 C23 C27 C28 -6.6(6) . . . . ?
N22 C23 C27 C31 -178.9(4) . . . . ?
N22 C21 C20 O26 -28.7(5) . . . . ?
N22 C21 C20 N19 154.0(3) . . . . ?
C57 C61 C60 Fe1 59.0(3) . . . . ?
C57 C61 C60 C59 0.1(5) . . . . ?
C57 C58 C59 Fe1 -58.9(3) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
O62 C66 C65 C64 27.0(7) . . . . ?
O62 C63 C64 C65 33.0(7) . . . . ?
C23 N22 C21 C20 -77.7(4) . . . . ?
C23 N22 C21 C25 160.6(4) . . . . ?
C23 C27 C28 Fe1 -114.0(4) . . . . ?
C23 C27 C28 C29 -173.8(4) . . . . ?
C23 C27 C31 Fe1 114.0(4) . . . . ?
C23 C27 C31 C30 174.2(4) . . . . ?
C4 C3 C12 C13 177.0(3) . . . . ?
C4 C3 C12 C11 -1.4(5) . . . . ?
C4 C3 C2 C17 3.3(5) . . . . ?
C4 C3 C2 C15 -176.6(3) . . . . ?
C4 C5 C6 C18 -178.8(3) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C4 C5 C16 C17 2.4(6) . . . . ?
C4 C9 C10 C11 -1.2(6) . . . . ?
C4 C9 C8 C7 -0.7(6) . . . . ?
C3 C4 C5 C6 176.1(3) . . . . ?
C3 C4 C5 C16 -2.2(5) . . . . ?
C3 C4 C9 C10 0.7(5) . . . . ?
C3 C4 C9 C8 -176.5(3) . . . . ?
C3 C12 C13 C14 -0.5(6) . . . . ?
C3 C12 C11 C10 1.0(6) . . . . ?
C3 C2 C15 C14 -0.2(6) . . . . ?
N49 C50 C51 N52 156.4(3) . . . . ?
N49 C50 C51 C55 -81.9(4) . . . . ?
N49 C48 C36 C37 -7.3(5) . . . . ?
N49 C48 C36 C35 172.3(3) . . . . ?
C21 N22 C23 O24 -5.1(6) . . . . ?
C21 N22 C23 C27 175.4(3) . . . . ?
C53 N52 C51 C50 -83.2(4) . . . . ?
C53 N52 C51 C55 155.2(4) . . . . ?
C53 C57 C61 Fe1 -113.4(4) . . . . ?
C53 C57 C61 C60 -173.3(4) . . . . ?
C53 C57 C58 Fe1 113.9(3) . . . . ?
C53 C57 C58 C59 173.7(3) . . . . ?
C50 N49 C48 C36 -106.9(4) . . . . ?
C51 N52 C53 O54 -4.5(5) . . . . ?
C51 N52 C53 C57 176.1(3) . . . . ?
C5 C4 C3 C12 -178.6(3) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
C5 C4 C9 C10 179.9(3) . . . . ?
C5 C4 C9 C8 2.7(5) . . . . ?
C5 C6 C18 N19 171.3(3) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C6 C5 C16 C17 -175.8(4) . . . . ?
C20 N19 C18 C6 -108.5(4) . . . . ?
C18 N19 C20 O26 -1.1(6) . . . . ?
C18 N19 C20 C21 176.1(3) . . . . ?
C18 C6 C7 C8 -179.2(4) . . . . ?
C25 C21 C20 O26 93.1(4) . . . . ?
C25 C21 C20 N19 -84.1(4) . . . . ?
C29 C30 C31 Fe1 59.0(3) . . . . ?
C29 C30 C31 C27 -0.4(5) . . . . ?
C30 C29 C28 Fe1 -58.8(3) . . . . ?
C30 C29 C28 C27 0.3(5) . . . . ?
C12 C3 C2 C17 -178.7(3) . . . . ?
C12 C3 C2 C15 1.4(5) . . . . ?
C12 C13 C14 C15 1.7(6) . . . . ?
C9 C4 C3 C12 0.6(5) . . . . ?
C9 C4 C3 C2 178.6(3) . . . . ?
C9 C4 C5 C6 -3.1(5) . . . . ?
C9 C4 C5 C16 178.6(3) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C9 C8 C7 C6 -1.0(6) . . . . ?
C61 C57 C53 O54 176.7(4) . . . . ?
C61 C57 C53 N52 -4.0(6) . . . . ?
C61 C57 C58 Fe1 -59.8(3) . . . . ?
C61 C57 C58 C59 0.0(4) . . . . ?
C61 C60 C59 Fe1 58.5(3) . . . . ?
C61 C60 C59 C58 -0.1(5) . . . . ?
C17 C2 C15 C14 179.9(4) . . . . ?
C10 C9 C8 C7 -177.8(4) . . . . ?
C16 C5 C6 C18 -0.6(5) . . . . ?
C16 C5 C6 C7 179.6(4) . . . . ?
C16 C17 C2 C3 -3.1(6) . . . . ?
C16 C17 C2 C15 176.8(4) . . . . ?
C58 C57 C53 O54 4.3(5) . . . . ?
C58 C57 C53 N52 -176.3(3) . . . . ?
C58 C57 C61 Fe1 59.9(3) . . . . ?
C58 C57 C61 C60 -0.1(4) . . . . ?
C48 N49 C50 O56 -2.0(6) . . . . ?
C48 N49 C50 C51 176.0(4) . . . . ?
C2 C3 C12 C13 -1.0(5) . . . . ?
C2 C3 C12 C11 -179.5(3) . . . . ?
C2 C17 C16 C5 0.3(6) . . . . ?
C2 C15 C14 C13 -1.3(6) . . . . ?
C13 C12 C11 C10 -177.4(4) . . . . ?
C46 C32 C33 C34 2.5(5) . . . . ?
C46 C32 C33 C42 -179.1(4) . . . . ?
C46 C32 C45 C44 -178.7(4) . . . . ?
C46 C47 C35 C34 2.7(6) . . . . ?
C46 C47 C35 C36 -176.1(4) . . . . ?
C8 C9 C10 C11 175.9(4) . . . . ?
C69 C68 O67 C71 20.9(6) . . . . ?
C69 C70 C71 O67 -32.3(8) . . . . ?
C32 C46 C47 C35 0.1(6) . . . . ?
C32 C33 C42 C43 -2.7(6) . . . . ?
C32 C33 C42 C41 179.7(4) . . . . ?
C32 C45 C44 C43 -1.6(7) . . . . ?
C34 C35 C36 C48 -178.2(3) . . . . ?
C34 C35 C36 C37 1.4(5) . . . . ?
C34 C33 C42 C43 175.7(4) . . . . ?
C34 C33 C42 C41 -2.0(6) . . . . ?
C34 C39 C38 C37 0.2(7) . . . . ?
C34 C39 C40 C41 -2.1(7) . . . . ?
C47 C46 C32 C33 -2.8(6) . . . . ?
C47 C46 C32 C45 176.2(4) . . . . ?
C47 C35 C36 C48 0.6(6) . . . . ?
C47 C35 C36 C37 -179.8(4) . . . . ?
C7 C6 C18 N19 -8.9(5) . . . . ?
C11 C12 C13 C14 177.8(4) . . . . ?
C28 C27 C31 Fe1 -59.6(3) . . . . ?
C28 C27 C31 C30 0.6(5) . . . . ?
C28 C29 C30 Fe1 58.4(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C66 O62 C63 C64 -16.6(7) . . . . ?
C66 C65 C64 C63 -35.9(7) . . . . ?
C35 C34 C33 C32 0.3(5) . . . . ?
C35 C34 C33 C42 -178.1(3) . . . . ?
C35 C34 C39 C38 1.6(6) . . . . ?
C35 C34 C39 C40 -179.9(4) . . . . ?
C36 C37 C38 C39 -1.1(7) . . . . ?
C33 C32 C45 C44 0.2(6) . . . . ?
C33 C34 C35 C47 -2.9(5) . . . . ?
C33 C34 C35 C36 176.0(3) . . . . ?
C33 C34 C39 C38 -176.8(4) . . . . ?
C33 C34 C39 C40 1.7(6) . . . . ?
C33 C42 C43 C44 1.4(7) . . . . ?
C33 C42 C41 C40 1.7(7) . . . . ?
C31 C27 C28 Fe1 59.3(3) . . . . ?
C31 C27 C28 C29 -0.5(4) . . . . ?
C45 C32 C33 C34 -176.5(4) . . . . ?
C45 C32 C33 C42 1.9(5) . . . . ?
C39 C34 C35 C47 178.8(4) . . . . ?
C39 C34 C35 C36 -2.3(6) . . . . ?
C39 C34 C33 C32 178.6(4) . . . . ?
C39 C34 C33 C42 0.3(6) . . . . ?
C39 C40 C41 C42 0.3(8) . . . . ?
C38 C37 C36 C48 179.9(4) . . . . ?
C38 C37 C36 C35 0.3(6) . . . . ?
C38 C39 C40 C41 176.4(5) . . . . ?
C63 O62 C66 C65 -7.1(6) . . . . ?
C68 C69 C70 C71 47.1(8) . . . . ?
C68 O67 C71 C70 6.5(6) . . . . ?
C40 C39 C38 C37 -178.3(4) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
C43 C42 C41 C40 -175.8(5) . . . . ?
O72 C73 C74 C75 -7.0(10) . . . . ?
C70 C69 C68 O67 -40.2(7) . . . . ?
C41 C42 C43 C44 179.0(5) . . . . ?
C76 O72 C73 C74 -14.3(10) . . . . ?
C76 C75 C74 C73 23.8(8) . . . . ?
C73 O72 C76 C75 31.1(9) . . . . ?
C74 C75 C76 O72 -34.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.636
