# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2168536'
loop_
_audit_author_name
_audit_author_address
'Yajuan Zhang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Fe O4'
_chemical_formula_sum            'C43 H0.50 Fe O4'
_chemical_formula_weight         636.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.574(10)
_cell_length_b                   11.672(10)
_cell_length_c                   13.879(12)
_cell_angle_alpha                86.825(11)
_cell_angle_beta                 72.480(10)
_cell_angle_gamma                88.662(12)
_cell_volume                     1785(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.7579.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             633
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.1573
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16396
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2786
_reflns_number_total             6228
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.1016
_refine_ls_restrained_S_all      0.970
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2853
_refine_ls_wR_factor_ref         0.3390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C21(H21A,H21B), C37(H37A,H37B), C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C16(H16), C29(H29), C5(H5), C26(H26), C12(H12), C34(H34),
 C15(H15), C27(H27), C28(H28), C1(H1), C3(H3), C4(H4), C30(H30), C31(H31),
 C13(H13), C32(H32), C33(H33), C14(H14), C2(H2)
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
;
_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 -0.20915(10) 0.38403(10) 0.81643(8) 0.0553(5) Uani 1 1 d . . . . .
O2 O 0.2292(6) 0.0012(5) 0.8846(5) 0.089(2) Uani 1 1 d . . . . .
O1 O 0.0834(7) 0.1235(6) 0.8782(5) 0.090(2) Uani 1 1 d . . . . .
C24 C 0.0218(7) 0.5157(7) 0.6774(6) 0.051(2) Uani 1 1 d . . . . .
C6 C 0.7017(7) 0.0404(6) 0.5202(5) 0.0471(19) Uani 1 1 d . . . . .
C19 C 0.1116(7) 0.4956(6) 0.7392(6) 0.0469(18) Uani 1 1 d . . . . .
H19 H 0.0656 0.4624 0.8057 0.056 Uiso 1 1 calc R . . . .
C17 C 0.2697(6) 0.4061(6) 0.5896(5) 0.0469(18) Uani 1 1 d . . . . .
H17 H 0.2384 0.4521 0.5464 0.056 Uiso 1 1 calc R . . . .
C10 C 0.3693(6) 0.3356(6) 0.5459(5) 0.0444(18) Uani 1 1 d . . . . .
C11 C 0.4230(6) 0.3398(6) 0.4333(5) 0.0441(18) Uani 1 1 d . . . . .
C7 C 0.6020(7) 0.1199(7) 0.5504(6) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.1899(7) 0.1780(7) 1.0648(4) 0.106(3) Uani 1 1 d . . . . .
C40 C 0.1816(9) 0.1057(8) 0.8828(6) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.4139(6) 0.2600(6) 0.6112(5) 0.0425(17) Uani 1 1 d . . . . .
C18 C 0.2139(7) 0.4121(6) 0.6940(6) 0.0461(18) Uani 1 1 d . . . . .
O3 O 0.3925(7) 0.1897(8) 1.0056(5) 0.114(3) Uani 1 1 d . . . . .
C25 C -0.0681(7) 0.4252(7) 0.6877(5) 0.0480(19) Uani 1 1 d . . . . .
C8 C 0.5173(7) 0.1849(6) 0.5741(6) 0.0500(19) Uani 1 1 d . . . . .
C23 C 0.0301(7) 0.6102(7) 0.6167(6) 0.060(2) Uani 1 1 d . . . . .
H23 H -0.0228 0.6159 0.5777 0.072 Uiso 1 1 calc R . . . .
C38 C 0.2709(7) 0.1996(7) 0.8883(5) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.4520(7) 0.4426(7) 0.3804(6) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.4393 0.5098 0.4153 0.066 Uiso 1 1 calc R . . . .
C39 C 0.2182(8) 0.3186(6) 0.8716(5) 0.058(2) Uani 1 1 d . . . . .
H39A H 0.1306 0.3193 0.8985 0.069 Uiso 1 1 calc R . . . .
H39B H 0.2511 0.3773 0.9025 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2594(7) 0.3356(6) 0.7562(5) 0.0460(18) Uani 1 1 d . . . . .
C36 C 0.3587(6) 0.2626(6) 0.7147(5) 0.0450(18) Uani 1 1 d . . . . .
C29 C -0.0593(8) 0.3088(7) 0.7238(6) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.0046 0.2766 0.7439 0.079 Uiso 1 1 calc R . . . .
C5 C 0.7380(8) -0.0022(7) 0.4240(6) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.6989 0.0225 0.3769 0.072 Uiso 1 1 calc R . . . .
C26 C -0.1823(7) 0.4371(8) 0.6677(6) 0.064(2) Uani 1 1 d . . . . .
H26 H -0.2122 0.5039 0.6440 0.076 Uiso 1 1 calc R . . . .
C21 C 0.2139(7) 0.6811(7) 0.6579(6) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.2801 0.6388 0.6138 0.072 Uiso 1 1 calc R . . . .
H21B H 0.2456 0.7530 0.6709 0.072 Uiso 1 1 calc R . . . .
C37 C 0.3898(7) 0.1903(7) 0.7987(6) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.4582 0.2216 0.8148 0.073 Uiso 1 1 calc R . . . .
H37B H 0.4074 0.1113 0.7804 0.073 Uiso 1 1 calc R . . . .
C20 C 0.1619(7) 0.6121(6) 0.7567(6) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.0974 0.6557 0.8014 0.067 Uiso 1 1 calc R . . . .
H20B H 0.2246 0.5983 0.7893 0.067 Uiso 1 1 calc R . . . .
C22 C 0.1142(8) 0.7059(7) 0.6053(7) 0.068(2) Uani 1 1 d . . . . .
H22A H 0.0684 0.7732 0.6334 0.081 Uiso 1 1 calc R . . . .
H22B H 0.1529 0.7233 0.5338 0.081 Uiso 1 1 calc R . . . .
C12 C 0.4447(8) 0.2386(7) 0.3800(6) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.4275 0.1677 0.4149 0.078 Uiso 1 1 calc R . . . .
C34 C -0.1985(9) 0.4889(9) 0.9246(6) 0.075(3) Uani 1 1 d . . . . .
H34 H -0.1410 0.5460 0.9159 0.090 Uiso 1 1 calc R . . . .
C15 C 0.4999(8) 0.4492(9) 0.2759(7) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.5188 0.5202 0.2415 0.087 Uiso 1 1 calc R . . . .
C27 C -0.2417(9) 0.3303(10) 0.6903(6) 0.078(3) Uani 1 1 d . . . . .
H27 H -0.3176 0.3146 0.6843 0.094 Uiso 1 1 calc R . . . .
C28 C -0.1661(9) 0.2518(9) 0.7234(8) 0.079(3) Uani 1 1 d . . . . .
H28 H -0.1832 0.1748 0.7420 0.095 Uiso 1 1 calc R . . . .
C1 C 0.7628(8) 0.0020(8) 0.5888(6) 0.072(3) Uani 1 1 d . . . . .
H1 H 0.7405 0.0307 0.6530 0.086 Uiso 1 1 calc R . . . .
C3 C 0.8911(9) -0.1201(8) 0.4673(7) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.9536 -0.1738 0.4499 0.093 Uiso 1 1 calc R . . . .
C4 C 0.8324(9) -0.0815(7) 0.3979(6) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.8564 -0.1089 0.3331 0.087 Uiso 1 1 calc R . . . .
C30 C -0.3134(9) 0.5031(11) 0.9084(7) 0.089(3) Uani 1 1 d . . . . .
H30 H -0.3442 0.5711 0.8876 0.107 Uiso 1 1 calc R . . . .
C31 C -0.3730(10) 0.3961(11) 0.9295(7) 0.089(3) Uani 1 1 d . . . . .
H31 H -0.4500 0.3820 0.9252 0.107 Uiso 1 1 calc R . . . .
C13 C 0.4918(9) 0.2443(10) 0.2751(7) 0.083(3) Uani 1 1 d . . . . .
H13 H 0.5049 0.1775 0.2397 0.100 Uiso 1 1 calc R . . . .
C32 C -0.2966(12) 0.3148(11) 0.9577(7) 0.097(4) Uani 1 1 d . . . . .
H32 H -0.3130 0.2374 0.9744 0.116 Uiso 1 1 calc R . . . .
C42 C 0.2965(10) 0.1843(8) 0.9908(7) 0.073(3) Uani 1 1 d . . . . .
C33 C -0.1864(10) 0.3743(12) 0.9560(7) 0.089(3) Uani 1 1 d . . . . .
H33 H -0.1202 0.3421 0.9727 0.107 Uiso 1 1 calc R . . . .
C14 C 0.5193(8) 0.3507(11) 0.2232(7) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.5508 0.3551 0.1530 0.100 Uiso 1 1 calc R . . . .
C2 C 0.8550(10) -0.0772(9) 0.5635(8) 0.092(3) Uani 1 1 d . . . . .
H2 H 0.8935 -0.1023 0.6108 0.111 Uiso 1 1 calc R . . . .
C41 C 0.1539(11) -0.0940(9) 0.8807(9) 0.111(4) Uani 1 1 d . . . . .
H41A H 0.1126 -0.0762 0.8312 0.166 Uiso 1 1 calc GR . . . .
H41B H 0.0955 -0.1079 0.9459 0.166 Uiso 1 1 calc GR . . . .
H41C H 0.2034 -0.1612 0.8625 0.166 Uiso 1 1 calc GR . . . .
C43 C 0.2007(15) 0.1653(15) 1.1687(8) 0.174(7) Uani 1 1 d . . . . .
H43A H 0.2664 0.1138 1.1694 0.260 Uiso 1 1 calc GR . . . .
H43B H 0.1266 0.1352 1.2142 0.260 Uiso 1 1 calc GR . . . .
H43C H 0.2162 0.2389 1.1898 0.260 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 C25 2.067(7) . ?
Fe1 C29 2.035(8) . ?
Fe1 C26 2.054(9) . ?
Fe1 C34 2.023(8) . ?
Fe1 C27 2.032(9) . ?
Fe1 C28 2.024(9) . ?
Fe1 C30 2.052(9) . ?
Fe1 C31 2.073(9) . ?
Fe1 C32 2.047(10) . ?
Fe1 C33 2.029(10) . ?
O2 C40 1.329(10) . ?
O2 C41 1.440(11) . ?
O1 C40 1.170(10) . ?
C24 C19 1.541(11) . ?
C24 C25 1.471(10) . ?
C24 C23 1.338(11) . ?
C6 C7 1.439(10) . ?
C6 C5 1.390(10) . ?
C6 C1 1.396(11) . ?
C19 C18 1.521(10) . ?
C19 C20 1.551(10) . ?
C17 C10 1.402(9) . ?
C17 C18 1.403(10) . ?
C10 C11 1.495(10) . ?
C10 C9 1.428(10) . ?
C11 C16 1.366(10) . ?
C11 C12 1.406(10) . ?
C7 C8 1.202(10) . ?
O4 C42 1.347(11) . ?
O4 C43 1.484(12) . ?
C40 C38 1.545(12) . ?
C9 C8 1.447(10) . ?
C9 C36 1.387(9) . ?
C18 C35 1.410(10) . ?
O3 C42 1.193(11) . ?
C25 C29 1.434(11) . ?
C25 C26 1.431(11) . ?
C23 C22 1.470(11) . ?
C38 C39 1.537(10) . ?
C38 C37 1.559(10) . ?
C38 C42 1.538(12) . ?
C16 C15 1.386(11) . ?
C39 C35 1.530(10) . ?
C35 C36 1.410(9) . ?
C36 C37 1.527(11) . ?
C29 C28 1.419(12) . ?
C5 C4 1.391(11) . ?
C26 C27 1.411(12) . ?
C21 C20 1.514(11) . ?
C21 C22 1.554(11) . ?
C12 C13 1.390(12) . ?
C34 C30 1.419(13) . ?
C34 C33 1.401(14) . ?
C15 C14 1.374(13) . ?
C27 C28 1.405(14) . ?
C1 C2 1.371(12) . ?
C3 C4 1.388(12) . ?
C3 C2 1.391(12) . ?
C30 C31 1.415(14) . ?
C31 C32 1.401(15) . ?
C13 C14 1.395(14) . ?
C32 C33 1.460(15) . ?

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
C25 Fe1 C30 124.0(4) . . ?
C25 Fe1 C31 160.0(4) . . ?
C25 Fe1 C32 158.8(5) . . ?
C29 Fe1 C25 40.9(3) . . ?
C29 Fe1 C26 68.6(4) . . ?
C29 Fe1 C27 68.9(4) . . ?
C29 Fe1 C30 159.1(4) . . ?
C29 Fe1 C31 158.2(4) . . ?
C29 Fe1 C32 121.9(5) . . ?
C29 Fe1 C33 105.7(4) . . ?
C26 Fe1 C25 40.6(3) . . ?
C26 Fe1 C30 109.4(4) . . ?
C26 Fe1 C31 124.4(4) . . ?
C26 Fe1 C32 158.4(5) . . ?
C34 Fe1 C25 107.5(3) . . ?
C34 Fe1 C29 121.8(4) . . ?
C34 Fe1 C26 123.9(4) . . ?
C34 Fe1 C27 160.0(5) . . ?
C34 Fe1 C30 40.7(4) . . ?
C34 Fe1 C31 68.2(4) . . ?
C34 Fe1 C32 69.1(4) . . ?
C34 Fe1 C33 40.4(4) . . ?
C27 Fe1 C25 68.5(3) . . ?
C27 Fe1 C26 40.4(3) . . ?
C27 Fe1 C30 124.1(5) . . ?
C27 Fe1 C31 108.6(4) . . ?
C27 Fe1 C32 121.9(5) . . ?
C27 Fe1 C33 158.5(5) . . ?
C28 Fe1 C25 68.4(3) . . ?
C28 Fe1 C29 40.9(4) . . ?
C28 Fe1 C26 67.9(4) . . ?
C28 Fe1 C34 158.0(5) . . ?
C28 Fe1 C27 40.5(4) . . ?
C28 Fe1 C30 159.3(4) . . ?
C28 Fe1 C31 123.1(4) . . ?
C28 Fe1 C32 106.6(5) . . ?
C28 Fe1 C33 122.0(5) . . ?
C30 Fe1 C31 40.1(4) . . ?
C32 Fe1 C30 67.8(5) . . ?
C32 Fe1 C31 39.8(4) . . ?
C33 Fe1 C25 121.9(4) . . ?
C33 Fe1 C26 158.8(4) . . ?
C33 Fe1 C30 68.2(4) . . ?
C33 Fe1 C31 68.3(4) . . ?
C33 Fe1 C32 42.0(4) . . ?
C40 O2 C41 117.0(9) . . ?
C25 C24 C19 116.4(7) . . ?
C23 C24 C19 120.0(7) . . ?
C23 C24 C25 123.6(7) . . ?
C5 C6 C7 121.5(7) . . ?
C1 C6 C7 120.2(7) . . ?
C1 C6 C5 118.3(7) . . ?
C24 C19 C20 109.9(6) . . ?
C18 C19 C24 114.3(6) . . ?
C18 C19 C20 111.0(6) . . ?
C10 C17 C18 124.5(7) . . ?
C17 C10 C11 119.4(7) . . ?
C17 C10 C9 118.2(6) . . ?
C9 C10 C11 122.4(6) . . ?
C16 C11 C10 120.3(6) . . ?
C16 C11 C12 118.7(7) . . ?
C12 C11 C10 121.0(7) . . ?
C8 C7 C6 178.4(8) . . ?
C42 O4 C43 114.5(9) . . ?
O2 C40 C38 111.9(8) . . ?
O1 C40 O2 123.6(9) . . ?
O1 C40 C38 124.6(9) . . ?
C10 C9 C8 122.8(6) . . ?
C36 C9 C10 118.3(6) . . ?
C36 C9 C8 118.9(7) . . ?
C17 C18 C19 123.1(7) . . ?
C35 C18 C19 121.1(6) . . ?
C35 C18 C17 115.7(6) . . ?
C24 C25 Fe1 125.7(5) . . ?
C29 C25 Fe1 68.4(4) . . ?
C29 C25 C24 125.9(7) . . ?
C26 C25 Fe1 69.2(4) . . ?
C26 C25 C24 126.9(8) . . ?
C26 C25 C29 107.1(7) . . ?
C7 C8 C9 175.4(8) . . ?
C24 C23 C22 126.6(8) . . ?
C40 C38 C39 109.6(7) . . ?
C40 C38 C37 109.6(6) . . ?
C37 C38 C39 104.9(6) . . ?
C42 C38 C40 108.6(7) . . ?
C42 C38 C39 112.8(6) . . ?
C42 C38 C37 111.2(7) . . ?
C11 C16 C15 121.6(8) . . ?
C35 C39 C38 102.4(6) . . ?
C18 C35 C39 129.0(6) . . ?
C36 C35 C18 121.2(6) . . ?
C36 C35 C39 109.8(6) . . ?
C9 C36 C35 122.0(7) . . ?
C9 C36 C37 127.8(7) . . ?
C35 C36 C37 110.2(6) . . ?
C25 C29 Fe1 70.7(4) . . ?
C28 C29 Fe1 69.1(5) . . ?
C28 C29 C25 107.4(9) . . ?
C4 C5 C6 120.3(8) . . ?
C25 C26 Fe1 70.2(5) . . ?
C25 C26 C27 108.5(9) . . ?
C27 C26 Fe1 69.0(5) . . ?
C20 C21 C22 110.1(7) . . ?
C36 C37 C38 101.9(6) . . ?
C21 C20 C19 111.3(6) . . ?
C23 C22 C21 113.6(7) . . ?
C13 C12 C11 120.2(9) . . ?
C30 C34 Fe1 70.7(5) . . ?
C33 C34 Fe1 70.0(5) . . ?
C33 C34 C30 108.4(10) . . ?
C16 C15 C14 120.0(9) . . ?
C26 C27 Fe1 70.6(5) . . ?
C28 C27 Fe1 69.4(5) . . ?
C28 C27 C26 108.0(9) . . ?
C29 C28 Fe1 70.0(5) . . ?
C27 C28 Fe1 70.1(5) . . ?
C27 C28 C29 109.1(8) . . ?
C2 C1 C6 121.5(8) . . ?
C4 C3 C2 119.0(8) . . ?
C5 C4 C3 120.7(8) . . ?
C34 C30 Fe1 68.5(5) . . ?
C34 C30 C31 108.2(11) . . ?
C31 C30 Fe1 70.7(6) . . ?
C30 C31 Fe1 69.1(5) . . ?
C32 C31 Fe1 69.1(6) . . ?
C32 C31 C30 108.7(10) . . ?
C12 C13 C14 119.7(9) . . ?
C31 C32 Fe1 71.1(6) . . ?
C31 C32 C33 107.2(10) . . ?
C33 C32 Fe1 68.4(6) . . ?
O4 C42 C38 108.6(9) . . ?
O3 C42 O4 124.0(9) . . ?
O3 C42 C38 127.0(9) . . ?
C34 C33 Fe1 69.5(6) . . ?
C34 C33 C32 107.5(10) . . ?
C32 C33 Fe1 69.7(6) . . ?
C15 C14 C13 119.9(9) . . ?
C1 C2 C3 120.2(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 123.2 8.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210509d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168537'
loop_
_audit_author_name
_audit_author_address
'Yajuan Zhang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 Fe O4'
_chemical_formula_sum            'C45 H42 Fe O4'
_chemical_formula_weight         702.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.344(2)
_cell_length_b                   12.048(3)
_cell_length_c                   14.053(3)
_cell_angle_alpha                88.749(3)
_cell_angle_beta                 73.549(3)
_cell_angle_gamma                87.765(3)
_cell_volume                     1840.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1023 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.8498. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15871
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.511
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5333
_reflns_number_total             8055
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1735P)²+1.1765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.2967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C25 = C29-C28
 1.54 with sigma of 0.001
3. Rigid bond restraints
 C29, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C29 \\sim C28: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C26 \\sim C25: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O2 \\sim C25: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O2 \\sim C24: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C24 \\sim O1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O4 \\sim C28: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C28 \\sim C29: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O4 \\sim C27: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C27 \\sim O3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C30(H30)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C32(H32A,H32B), C31(H31A,H31B), C33(H33A,
 H33B), C25(H25A,H25B), C28(H28A,H28B)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C40(H40), C1(H1), C12(H12), C37(H37), C34(H34), C2(H2),
 C15(H15), C14(H14), C13(H13), C39(H39), C3(H3), C44(H44), C42(H42), C38(H38),
 C5(H5), C43(H43), C45(H45), C41(H41), C4(H4)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.20199(5) 0.59823(5) 0.18662(4) 0.0565(3) Uani 1 1 d . . . . .
C18 C 0.7734(3) 0.5815(3) 0.3120(3) 0.0425(8) Uani 1 1 d . . . . .
C11 C 0.5753(3) 0.6668(4) 0.5685(3) 0.0479(9) Uani 1 1 d . . . . .
C19 C 0.7216(4) 0.6516(3) 0.2531(3) 0.0467(9) Uani 1 1 d . . . . .
C35 C 0.9704(3) 0.4834(3) 0.3262(3) 0.0490(9) Uani 1 1 d . . . . .
C8 C 0.4692(4) 0.8071(3) 0.4341(3) 0.0489(9) Uani 1 1 d . . . . .
C36 C 1.0620(4) 0.5697(4) 0.3136(3) 0.0515(10) Uani 1 1 d . . . . .
C20 C 0.6240(4) 0.7230(3) 0.2949(3) 0.0468(9) Uani 1 1 d . . . . .
C17 C 0.7220(3) 0.5898(3) 0.4154(3) 0.0438(8) Uani 1 1 d . . . . .
H17 H 0.7552 0.5450 0.4567 0.053 Uiso 1 1 calc R . . . .
O1 O 0.8960(5) 0.8503(4) 0.1382(4) 0.1074(11) Uani 1 1 d . U . . .
C7 C 0.3871(4) 0.8751(3) 0.4588(3) 0.0517(9) Uani 1 1 d . . . . .
C10 C 0.6235(3) 0.6624(3) 0.4587(3) 0.0438(8) Uani 1 1 d . . . . .
C6 C 0.2909(4) 0.9583(3) 0.4862(3) 0.0517(9) Uani 1 1 d . . . . .
C9 C 0.5709(4) 0.7307(3) 0.3971(3) 0.0447(8) Uani 1 1 d . . . . .
O3 O 0.5796(5) 0.7853(5) 0.0135(3) 0.1171(12) Uani 1 1 d . U . . .
C30 C 0.8775(3) 0.4989(3) 0.2669(3) 0.0462(9) Uani 1 1 d . . . . .
H30 H 0.9219 0.5286 0.2017 0.055 Uiso 1 1 calc R . . . .
C21 C 0.5865(4) 0.7909(4) 0.2154(3) 0.0584(11) Uani 1 1 d . . . . .
H21A H 0.5666 0.8675 0.2353 0.070 Uiso 1 1 calc R . . . .
H21B H 0.5167 0.7597 0.1999 0.070 Uiso 1 1 calc R . . . .
O2 O 0.7458(5) 0.9691(4) 0.1365(4) 0.1153(10) Uani 1 1 d . U . . .
C16 C 0.5475(4) 0.5690(4) 0.6234(3) 0.0556(10) Uani 1 1 d . . . . .
H16 H 0.5581 0.5011 0.5913 0.067 Uiso 1 1 calc R . . . .
C23 C 0.7592(4) 0.6639(4) 0.1410(3) 0.0554(10) Uani 1 1 d . . . . .
H23A H 0.7242 0.6070 0.1106 0.066 Uiso 1 1 calc R . . . .
H23B H 0.8480 0.6607 0.1139 0.066 Uiso 1 1 calc R . . . .
C22 C 0.7043(4) 0.7815(4) 0.1261(3) 0.0584(11) Uani 1 1 d . . . . .
C40 C 1.1798(4) 0.5565(5) 0.3325(3) 0.0692(13) Uani 1 1 d . . . . .
H40 H 1.2105 0.4924 0.3565 0.083 Uiso 1 1 calc R . . . .
C32 C 0.7810(4) 0.3227(4) 0.3487(4) 0.0664(12) Uani 1 1 d . . . . .
H32A H 0.7143 0.3654 0.3928 0.080 Uiso 1 1 calc R . . . .
H32B H 0.7494 0.2524 0.3365 0.080 Uiso 1 1 calc R . . . .
C1 C 0.2684(4) 1.0153(4) 0.5741(4) 0.0652(12) Uani 1 1 d . . . . .
H1 H 0.3137 0.9965 0.6182 0.078 Uiso 1 1 calc R . . . .
C12 C 0.5605(4) 0.7665(4) 0.6186(3) 0.0649(12) Uani 1 1 d . . . . .
H12 H 0.5791 0.8326 0.5831 0.078 Uiso 1 1 calc R . . . .
C31 C 0.8286(4) 0.3868(4) 0.2494(4) 0.0599(11) Uani 1 1 d . . . . .
H31A H 0.8936 0.3432 0.2044 0.072 Uiso 1 1 calc R . . . .
H31B H 0.7622 0.3988 0.2189 0.072 Uiso 1 1 calc R . . . .
C37 C 1.0527(5) 0.6791(4) 0.2765(4) 0.0695(13) Uani 1 1 d . . . . .
H37 H 0.9864 0.7100 0.2574 0.083 Uiso 1 1 calc R . . . .
O4 O 0.7759(5) 0.8130(5) -0.0419(3) 0.1254(11) Uani 1 1 d . U . . .
C34 C 0.9693(4) 0.3953(4) 0.3844(4) 0.0639(12) Uani 1 1 d . . . . .
H34 H 1.0271 0.3912 0.4200 0.077 Uiso 1 1 calc R . . . .
C24 C 0.7950(8) 0.8680(6) 0.1334(6) 0.1104(11) Uani 1 1 d . U . . .
C2 C 0.1795(5) 1.0997(4) 0.5974(4) 0.0792(15) Uani 1 1 d . . . . .
H2 H 0.1666 1.1378 0.6565 0.095 Uiso 1 1 calc R . . . .
C27 C 0.6760(9) 0.7955(8) 0.0285(5) 0.1204(12) Uani 1 1 d . U . . .
C33 C 0.8828(5) 0.3016(4) 0.3976(4) 0.0734(14) Uani 1 1 d . . . . .
H33A H 0.8463 0.2886 0.4679 0.088 Uiso 1 1 calc R . . . .
H33B H 0.9292 0.2347 0.3701 0.088 Uiso 1 1 calc R . . . .
C15 C 0.5036(4) 0.5729(6) 0.7266(4) 0.0778(16) Uani 1 1 d . . . . .
H15 H 0.4833 0.5074 0.7627 0.093 Uiso 1 1 calc R . . . .
C14 C 0.4900(5) 0.6712(6) 0.7754(4) 0.0830(17) Uani 1 1 d . . . . .
H14 H 0.4622 0.6729 0.8443 0.100 Uiso 1 1 calc R . . . .
C13 C 0.5181(5) 0.7682(6) 0.7207(4) 0.0828(17) Uani 1 1 d . . . . .
H13 H 0.5084 0.8357 0.7534 0.099 Uiso 1 1 calc R . . . .
C39 C 1.2410(5) 0.6578(6) 0.3086(4) 0.0846(18) Uani 1 1 d . . . . .
H39 H 1.3185 0.6724 0.3146 0.101 Uiso 1 1 calc R . . . .
C3 C 0.1118(6) 1.1274(5) 0.5360(5) 0.0920(19) Uani 1 1 d . . . . .
H3 H 0.0521 1.1843 0.5522 0.110 Uiso 1 1 calc R . . . .
C44 C 1.1860(5) 0.4913(6) 0.0827(4) 0.0859(18) Uani 1 1 d . . . . .
H44 H 1.1247 0.4398 0.0920 0.103 Uiso 1 1 calc R . . . .
C42 C 1.3650(6) 0.5725(7) 0.0787(4) 0.096(2) Uani 1 1 d . . . . .
H42 H 1.4431 0.5844 0.0847 0.116 Uiso 1 1 calc R . . . .
C38 C 1.1631(6) 0.7333(5) 0.2737(5) 0.0898(19) Uani 1 1 d . . . . .
H38 H 1.1811 0.8059 0.2525 0.108 Uiso 1 1 calc R . . . .
C5 C 0.2201(6) 0.9851(5) 0.4250(4) 0.0900(19) Uani 1 1 d . . . . .
H5 H 0.2312 0.9457 0.3668 0.108 Uiso 1 1 calc R . . . .
C43 C 1.3002(5) 0.4728(6) 0.1006(4) 0.0871(18) Uani 1 1 d . . . . .
H43 H 1.3286 0.4066 0.1229 0.104 Uiso 1 1 calc R . . . .
C45 C 1.1798(6) 0.5993(7) 0.0489(4) 0.099(2) Uani 1 1 d . . . . .
H45 H 1.1141 0.6331 0.0309 0.118 Uiso 1 1 calc R . . . .
C41 C 1.2899(7) 0.6486(7) 0.0467(5) 0.104(2) Uani 1 1 d . . . . .
H41 H 1.3095 0.7214 0.0268 0.125 Uiso 1 1 calc R . . . .
C4 C 0.1313(7) 1.0708(7) 0.4487(6) 0.124(3) Uani 1 1 d . . . . .
H4 H 0.0850 1.0899 0.4053 0.149 Uiso 1 1 calc R . . . .
C25 C 0.8142(8) 1.0626(6) 0.1604(5) 0.1202(11) Uani 1 1 d D U . . .
H25A H 0.8856 1.0362 0.1805 0.144 Uiso 1 1 calc R . . . .
H25B H 0.7620 1.1094 0.2118 0.144 Uiso 1 1 calc R . . . .
C28 C 0.7678(9) 0.8281(6) -0.1445(5) 0.1304(12) Uani 1 1 d D U . . .
H28A H 0.6916 0.8001 -0.1513 0.157 Uiso 1 1 calc R . . . .
H28B H 0.8366 0.7908 -0.1915 0.157 Uiso 1 1 calc R . . . .
C26 C 0.8514(8) 1.1232(7) 0.0594(5) 0.1315(15) Uani 1 1 d D U . . .
H26A H 0.8832 1.0701 0.0077 0.197 Uiso 1 1 calc GR . . . .
H26B H 0.9134 1.1753 0.0589 0.197 Uiso 1 1 calc GR . . . .
H26C H 0.7807 1.1620 0.0486 0.197 Uiso 1 1 calc GR . . . .
C29 C 0.7719(9) 0.9549(6) -0.1596(6) 0.1419(15) Uani 1 1 d D U . . .
H29A H 0.6948 0.9886 -0.1229 0.213 Uiso 1 1 calc GR . . . .
H29B H 0.7867 0.9725 -0.2288 0.213 Uiso 1 1 calc GR . . . .
H29C H 0.8369 0.9828 -0.1364 0.213 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 C36 2.057(4) . ?
Fe1 C40 2.048(5) . ?
Fe1 C37 2.031(4) . ?
Fe1 C39 2.039(5) . ?
Fe1 C44 2.019(5) . ?
Fe1 C42 2.050(5) . ?
Fe1 C38 2.016(5) . ?
Fe1 C43 2.043(5) . ?
Fe1 C45 2.020(6) . ?
Fe1 C41 2.028(6) . ?
C18 C19 1.396(5) . ?
C18 C17 1.409(5) . ?
C18 C30 1.516(5) . ?
C11 C10 1.486(5) . ?
C11 C16 1.390(6) . ?
C11 C12 1.386(6) . ?
C19 C20 1.375(5) . ?
C19 C23 1.516(5) . ?
C35 C36 1.471(6) . ?
C35 C30 1.522(5) . ?
C35 C34 1.324(6) . ?
C8 C7 1.195(5) . ?
C8 C9 1.431(5) . ?
C36 C40 1.437(6) . ?
C36 C37 1.417(7) . ?
C20 C9 1.395(5) . ?
C20 C21 1.517(5) . ?
C17 C10 1.395(5) . ?
O1 C24 1.178(9) . ?
C7 C6 1.427(5) . ?
C10 C9 1.415(5) . ?
C6 C1 1.381(6) . ?
C6 C5 1.358(7) . ?
O3 C27 1.182(9) . ?
C30 C31 1.531(6) . ?
C21 C22 1.555(6) . ?
O2 C24 1.316(9) . ?
O2 C25 1.489(9) . ?
C16 C15 1.395(6) . ?
C23 C22 1.559(6) . ?
C22 C24 1.517(9) . ?
C22 C27 1.500(8) . ?
C40 C39 1.415(8) . ?
C32 C31 1.547(7) . ?
C32 C33 1.512(7) . ?
C1 C2 1.381(7) . ?
C12 C13 1.379(7) . ?
C37 C38 1.425(8) . ?
O4 C27 1.297(10) . ?
O4 C28 1.477(8) . ?
C34 C33 1.499(7) . ?
C2 C3 1.337(8) . ?
C15 C14 1.362(9) . ?
C14 C13 1.381(9) . ?
C39 C38 1.418(10) . ?
C3 C4 1.375(8) . ?
C44 C43 1.396(8) . ?
C44 C45 1.381(10) . ?
C42 C43 1.415(10) . ?
C42 C41 1.382(10) . ?
C5 C4 1.392(7) . ?
C45 C41 1.396(10) . ?
C25 C26 1.5384(11) . ?
C28 C29 1.5392(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Fe1 C36 40.97(18) . . ?
C40 Fe1 C42 122.7(3) . . ?
C37 Fe1 C36 40.56(19) . . ?
C37 Fe1 C40 68.8(2) . . ?
C37 Fe1 C39 69.1(2) . . ?
C37 Fe1 C42 159.9(3) . . ?
C37 Fe1 C43 157.5(3) . . ?
C39 Fe1 C36 68.67(19) . . ?
C39 Fe1 C40 40.5(2) . . ?
C39 Fe1 C42 107.9(3) . . ?
C39 Fe1 C43 124.3(3) . . ?
C44 Fe1 C36 107.8(2) . . ?
C44 Fe1 C40 124.3(3) . . ?
C44 Fe1 C37 121.5(2) . . ?
C44 Fe1 C39 160.4(3) . . ?
C44 Fe1 C42 67.9(3) . . ?
C44 Fe1 C43 40.2(2) . . ?
C44 Fe1 C45 40.0(3) . . ?
C44 Fe1 C41 67.3(3) . . ?
C42 Fe1 C36 158.5(3) . . ?
C38 Fe1 C36 68.6(2) . . ?
C38 Fe1 C40 68.5(3) . . ?
C38 Fe1 C37 41.2(2) . . ?
C38 Fe1 C39 40.9(3) . . ?
C38 Fe1 C44 157.5(3) . . ?
C38 Fe1 C42 123.6(3) . . ?
C38 Fe1 C43 160.4(3) . . ?
C38 Fe1 C45 122.1(3) . . ?
C38 Fe1 C41 108.1(3) . . ?
C43 Fe1 C36 122.7(2) . . ?
C43 Fe1 C40 108.5(3) . . ?
C43 Fe1 C42 40.4(3) . . ?
C45 Fe1 C36 123.5(2) . . ?
C45 Fe1 C40 160.2(3) . . ?
C45 Fe1 C37 107.3(3) . . ?
C45 Fe1 C39 158.0(3) . . ?
C45 Fe1 C42 67.6(3) . . ?
C45 Fe1 C43 67.3(3) . . ?
C45 Fe1 C41 40.3(3) . . ?
C41 Fe1 C36 160.1(3) . . ?
C41 Fe1 C40 157.8(3) . . ?
C41 Fe1 C37 124.1(3) . . ?
C41 Fe1 C39 122.5(3) . . ?
C41 Fe1 C42 39.6(3) . . ?
C41 Fe1 C43 66.9(3) . . ?
C19 C18 C17 116.5(3) . . ?
C19 C18 C30 121.8(3) . . ?
C17 C18 C30 121.7(3) . . ?
C16 C11 C10 119.9(4) . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 C16 118.6(4) . . ?
C18 C19 C23 128.5(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 C23 110.4(3) . . ?
C36 C35 C30 116.5(4) . . ?
C34 C35 C36 122.3(4) . . ?
C34 C35 C30 121.1(4) . . ?
C7 C8 C9 175.4(4) . . ?
C35 C36 Fe1 125.5(3) . . ?
C40 C36 Fe1 69.2(2) . . ?
C40 C36 C35 126.0(4) . . ?
C37 C36 Fe1 68.7(2) . . ?
C37 C36 C35 126.4(4) . . ?
C37 C36 C40 107.6(4) . . ?
C19 C20 C9 123.0(3) . . ?
C19 C20 C21 110.7(3) . . ?
C9 C20 C21 126.3(4) . . ?
C10 C17 C18 122.9(3) . . ?
C8 C7 C6 178.4(5) . . ?
C17 C10 C11 119.5(3) . . ?
C17 C10 C9 119.4(3) . . ?
C9 C10 C11 121.1(3) . . ?
C1 C6 C7 121.3(4) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 C1 118.1(4) . . ?
C20 C9 C8 119.1(3) . . ?
C20 C9 C10 117.1(3) . . ?
C10 C9 C8 123.7(3) . . ?
C18 C30 C35 113.7(3) . . ?
C18 C30 C31 111.3(3) . . ?
C35 C30 C31 110.6(3) . . ?
C20 C21 C22 102.1(3) . . ?
C24 O2 C25 118.4(6) . . ?
C11 C16 C15 119.9(5) . . ?
C19 C23 C22 102.2(3) . . ?
C21 C22 C23 103.1(3) . . ?
C24 C22 C21 110.4(5) . . ?
C24 C22 C23 108.8(5) . . ?
C27 C22 C21 112.1(5) . . ?
C27 C22 C23 113.2(5) . . ?
C27 C22 C24 109.0(5) . . ?
C36 C40 Fe1 69.9(3) . . ?
C39 C40 Fe1 69.4(3) . . ?
C39 C40 C36 108.2(5) . . ?
C33 C32 C31 110.9(4) . . ?
C2 C1 C6 120.9(4) . . ?
C13 C12 C11 120.4(5) . . ?
C30 C31 C32 110.4(4) . . ?
C36 C37 Fe1 70.7(2) . . ?
C36 C37 C38 107.8(5) . . ?
C38 C37 Fe1 68.8(3) . . ?
C27 O4 C28 118.7(6) . . ?
C35 C34 C33 125.4(4) . . ?
O1 C24 O2 122.5(7) . . ?
O1 C24 C22 126.2(7) . . ?
O2 C24 C22 111.3(7) . . ?
C3 C2 C1 120.8(5) . . ?
O3 C27 C22 126.7(7) . . ?
O3 C27 O4 122.9(6) . . ?
O4 C27 C22 110.2(7) . . ?
C34 C33 C32 113.6(4) . . ?
C14 C15 C16 121.1(5) . . ?
C15 C14 C13 118.9(5) . . ?
C12 C13 C14 121.0(5) . . ?
C40 C39 Fe1 70.1(3) . . ?
C40 C39 C38 107.7(5) . . ?
C38 C39 Fe1 68.7(3) . . ?
C2 C3 C4 119.4(5) . . ?
C43 C44 Fe1 70.8(3) . . ?
C45 C44 Fe1 70.1(4) . . ?
C45 C44 C43 108.2(6) . . ?
C43 C42 Fe1 69.5(3) . . ?
C41 C42 Fe1 69.3(3) . . ?
C41 C42 C43 106.7(6) . . ?
C37 C38 Fe1 70.0(3) . . ?
C39 C38 Fe1 70.4(3) . . ?
C39 C38 C37 108.6(5) . . ?
C6 C5 C4 120.7(5) . . ?
C44 C43 Fe1 69.0(3) . . ?
C44 C43 C42 108.0(6) . . ?
C42 C43 Fe1 70.1(3) . . ?
C44 C45 Fe1 69.9(3) . . ?
C44 C45 C41 107.8(6) . . ?
C41 C45 Fe1 70.1(4) . . ?
C42 C41 Fe1 71.1(4) . . ?
C42 C41 C45 109.3(7) . . ?
C45 C41 Fe1 69.5(3) . . ?
C3 C4 C5 120.1(6) . . ?
O2 C25 C26 100.4(6) . . ?
O4 C28 C29 103.0(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.006 0.079 0.291 10.7 0.1 ?
2 0.006 -0.079 0.709 10.7 0.1 ?
3 0.010 0.322 0.049 9.1 0.0 ?
4 -0.010 0.678 0.951 9.1 0.0 ?
5 0.500 0.000 0.000 35.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210506h_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168538'
loop_
_audit_author_name
_audit_author_address
'Yajuan Zhang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H46 Fe O4'
_chemical_formula_sum            'C47 H46 Fe O4'
_chemical_formula_weight         730.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.320(4)
_cell_length_b                   12.402(4)
_cell_length_c                   14.123(5)
_cell_angle_alpha                85.753(4)
_cell_angle_beta                 75.602(4)
_cell_angle_gamma                85.184(4)
_cell_volume                     1910.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1140 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.7902. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21807
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.491
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5044
_reflns_number_total             8605
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8605
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.009
_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)+(0.1244P)²+0.1895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C19 \\sim C21: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C19) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C32(H32), C23(H23), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C15(H15A,H15B), C37(H37A,H37B), C35(H35A,H35B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C34(H34), C31(H31), C42(H42), C39(H39), C27(H27), C30(H30), C5(H5),
 C29(H29), C28(H28), C40(H40), C41(H41), C46(H46), C45(H45), C44(H44), C43(H43),
  C47(H47), C1(H1), C4(H4), C3(H3), C2(H2)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.18609(4) 0.40829(4) 0.81878(4) 0.0549(2) Uani 1 1 d . . . . .
O4 O 0.2729(2) 0.1800(2) 1.05086(17) 0.0646(7) Uani 1 1 d . . . . .
O2 O 0.2723(2) 0.04808(18) 0.8843(2) 0.0684(7) Uani 1 1 d . . . . .
O1 O 0.1208(2) 0.1751(2) 0.8910(2) 0.0803(8) Uani 1 1 d . . . . .
O3 O 0.4601(3) 0.2294(3) 0.9874(2) 0.0858(9) Uani 1 1 d . . . . .
C12 C 0.2371(2) 0.4222(2) 0.6954(2) 0.0409(7) Uani 1 1 d . . . . .
C9 C 0.4335(3) 0.2746(2) 0.6150(2) 0.0431(7) Uani 1 1 d . . . . .
C13 C 0.2940(3) 0.3538(2) 0.7551(2) 0.0421(7) Uani 1 1 d . . . . .
C33 C 0.0367(3) 0.5176(2) 0.6790(2) 0.0472(7) Uani 1 1 d . . . . .
C26 C 0.4192(3) 0.3440(3) 0.4454(2) 0.0482(7) Uani 1 1 d . . . . .
C16 C 0.3222(3) 0.2269(2) 0.8831(2) 0.0473(7) Uani 1 1 d . . . . .
C14 C 0.3888(3) 0.2805(2) 0.7152(2) 0.0430(7) Uani 1 1 d . . . . .
C11 C 0.2802(3) 0.4142(2) 0.5950(2) 0.0453(7) Uani 1 1 d . . . . .
H11 H 0.2418 0.4585 0.5540 0.054 Uiso 1 1 calc R . . . .
C10 C 0.3773(3) 0.3439(2) 0.5527(2) 0.0456(7) Uani 1 1 d . . . . .
C6 C 0.7020(3) 0.0454(2) 0.5110(2) 0.0510(8) Uani 1 1 d . . . . .
C38 C -0.0510(3) 0.4348(3) 0.6941(2) 0.0497(8) Uani 1 1 d . . . . .
C32 C 0.1323(3) 0.5034(2) 0.7372(2) 0.0444(7) Uani 1 1 d . . . . .
H32 H 0.0925 0.4750 0.8030 0.053 Uiso 1 1 calc R . . . .
C17 C 0.2688(3) 0.3436(2) 0.8643(2) 0.0473(7) Uani 1 1 d . . . . .
H17A H 0.1818 0.3516 0.8942 0.057 Uiso 1 1 calc R . . . .
H17B H 0.3098 0.3969 0.8890 0.057 Uiso 1 1 calc R . . . .
C15 C 0.4306(3) 0.2120(3) 0.7940(2) 0.0516(8) Uani 1 1 d . . . . .
H15A H 0.5043 0.2374 0.8054 0.062 Uiso 1 1 calc R . . . .
H15B H 0.4456 0.1367 0.7777 0.062 Uiso 1 1 calc R . . . .
C22 C 0.3625(3) 0.2127(3) 0.9785(2) 0.0536(8) Uani 1 1 d . . . . .
C8 C 0.5325(3) 0.1968(2) 0.5772(2) 0.0472(7) Uani 1 1 d . . . . .
C34 C 0.0337(3) 0.6038(3) 0.6166(3) 0.0621(9) Uani 1 1 d . . . . .
H34 H -0.0258 0.6078 0.5812 0.075 Uiso 1 1 calc R . . . .
C7 C 0.6113(3) 0.1299(3) 0.5495(2) 0.0495(8) Uani 1 1 d . . . . .
C18 C 0.2247(3) 0.1487(3) 0.8866(2) 0.0527(8) Uani 1 1 d . . . . .
C31 C 0.4439(3) 0.4395(3) 0.3903(2) 0.0526(8) Uani 1 1 d . . . . .
H31 H 0.4332 0.5044 0.4214 0.063 Uiso 1 1 calc R . . . .
C42 C -0.1680(3) 0.4446(4) 0.6737(3) 0.0650(10) Uani 1 1 d . . . . .
H42 H -0.2018 0.5064 0.6461 0.078 Uiso 1 1 calc R . . . .
C39 C -0.0376(3) 0.3280(3) 0.7375(3) 0.0609(9) Uani 1 1 d . . . . .
H39 H 0.0293 0.2986 0.7601 0.073 Uiso 1 1 calc R . . . .
C27 C 0.4335(3) 0.2486(3) 0.3970(3) 0.0614(9) Uani 1 1 d . . . . .
H27 H 0.4158 0.1831 0.4322 0.074 Uiso 1 1 calc R . . . .
C37 C 0.1788(3) 0.6125(3) 0.7484(3) 0.0590(9) Uani 1 1 d . . . . .
H37A H 0.1142 0.6559 0.7903 0.071 Uiso 1 1 calc R . . . .
H37B H 0.2466 0.6010 0.7794 0.071 Uiso 1 1 calc R . . . .
C30 C 0.4841(3) 0.4402(4) 0.2903(3) 0.0675(10) Uani 1 1 d . . . . .
H30 H 0.5011 0.5053 0.2543 0.081 Uiso 1 1 calc R . . . .
C5 C 0.7918(4) 0.0116(3) 0.5561(3) 0.0780(12) Uani 1 1 d . . . . .
H5 H 0.7972 0.0445 0.6118 0.094 Uiso 1 1 calc R . . . .
C35 C 0.1158(3) 0.6929(3) 0.5990(3) 0.0749(11) Uani 1 1 d . . . . .
H35A H 0.0685 0.7590 0.6216 0.090 Uiso 1 1 calc R . . . .
H35B H 0.1498 0.7037 0.5291 0.090 Uiso 1 1 calc R . . . .
C36 C 0.2204(3) 0.6730(3) 0.6499(3) 0.0677(10) Uani 1 1 d . . . . .
H36A H 0.2875 0.6312 0.6089 0.081 Uiso 1 1 calc R . . . .
H36B H 0.2496 0.7419 0.6591 0.081 Uiso 1 1 calc R . . . .
C29 C 0.4992(3) 0.3458(4) 0.2434(3) 0.0732(11) Uani 1 1 d . . . . .
H29 H 0.5266 0.3463 0.1756 0.088 Uiso 1 1 calc R . . . .
C23 C 0.2969(4) 0.1607(3) 1.1476(3) 0.0762(11) Uani 1 1 d . . . . .
H23 H 0.3528 0.2134 1.1560 0.091 Uiso 1 1 calc R . . . .
C28 C 0.4740(4) 0.2513(4) 0.2967(3) 0.0755(12) Uani 1 1 d . . . . .
H28 H 0.4843 0.1870 0.2648 0.091 Uiso 1 1 calc R . . . .
C40 C -0.1445(4) 0.2747(3) 0.7400(3) 0.0787(12) Uani 1 1 d . . . . .
H40 H -0.1590 0.2038 0.7633 0.094 Uiso 1 1 calc R . . . .
C41 C -0.2249(4) 0.3477(4) 0.7013(3) 0.0760(12) Uani 1 1 d . . . . .
H41 H -0.3020 0.3338 0.6951 0.091 Uiso 1 1 calc R . . . .
C46 C -0.1672(4) 0.5126(4) 0.9156(3) 0.0797(12) Uani 1 1 d . . . . .
H46 H -0.1052 0.5600 0.9055 0.096 Uiso 1 1 calc R . . . .
C45 C -0.2802(4) 0.5340(4) 0.8934(3) 0.0761(11) Uani 1 1 d . . . . .
H45 H -0.3071 0.5991 0.8661 0.091 Uiso 1 1 calc R . . . .
C44 C -0.3458(4) 0.4432(4) 0.9184(3) 0.0801(12) Uani 1 1 d . . . . .
H44 H -0.4237 0.4364 0.9100 0.096 Uiso 1 1 calc R . . . .
C43 C -0.2766(5) 0.3643(4) 0.9579(3) 0.0904(14) Uani 1 1 d . . . . .
H43 H -0.2998 0.2953 0.9815 0.109 Uiso 1 1 calc R . . . .
C19 C 0.1861(5) -0.0366(4) 0.9017(4) 0.0925(12) Uani 1 1 d . U . . .
H19 H 0.1132 -0.0133 0.8780 0.111 Uiso 1 1 calc R . . . .
C47 C -0.1648(5) 0.4062(5) 0.9561(3) 0.0923(14) Uani 1 1 d . . . . .
H47 H -0.1004 0.3698 0.9779 0.111 Uiso 1 1 calc R . . . .
C1 C 0.6959(4) -0.0022(4) 0.4282(3) 0.0802(12) Uani 1 1 d . . . . .
H1 H 0.6344 0.0204 0.3966 0.096 Uiso 1 1 calc R . . . .
C4 C 0.8763(5) -0.0726(4) 0.5193(4) 0.1086(19) Uani 1 1 d . . . . .
H4 H 0.9380 -0.0961 0.5503 0.130 Uiso 1 1 calc R . . . .
C3 C 0.8680(6) -0.1201(4) 0.4379(5) 0.114(2) Uani 1 1 d . . . . .
H3 H 0.9227 -0.1778 0.4143 0.137 Uiso 1 1 calc R . . . .
C2 C 0.7819(6) -0.0844(4) 0.3920(4) 0.1077(18) Uani 1 1 d . . . . .
H2 H 0.7796 -0.1152 0.3345 0.129 Uiso 1 1 calc R . . . .
C24 C 0.3565(5) 0.0473(4) 1.1552(4) 0.1089(18) Uani 1 1 d . . . . .
H24A H 0.3019 -0.0047 1.1474 0.163 Uiso 1 1 calc GR . . . .
H24B H 0.3746 0.0344 1.2181 0.163 Uiso 1 1 calc GR . . . .
H24C H 0.4309 0.0404 1.1048 0.163 Uiso 1 1 calc GR . . . .
C25 C 0.1773(6) 0.1793(6) 1.2196(4) 0.135(2) Uani 1 1 d . . . . .
H25A H 0.1423 0.2506 1.2074 0.203 Uiso 1 1 calc GR . . . .
H25B H 0.1895 0.1728 1.2847 0.203 Uiso 1 1 calc GR . . . .
H25C H 0.1229 0.1263 1.2132 0.203 Uiso 1 1 calc GR . . . .
C21 C 0.1550(5) -0.0665(4) 1.0076(4) 0.1046(13) Uani 1 1 d . U . . .
H21A H 0.2278 -0.0935 1.0273 0.157 Uiso 1 1 calc GR . . . .
H21B H 0.0975 -0.1217 1.0212 0.157 Uiso 1 1 calc GR . . . .
H21C H 0.1195 -0.0039 1.0431 0.157 Uiso 1 1 calc GR . . . .
C20 C 0.2560(8) -0.1301(5) 0.8490(5) 0.163(3) Uani 1 1 d . U . . .
H20A H 0.2852 -0.1090 0.7809 0.244 Uiso 1 1 calc GR . . . .
H20B H 0.2038 -0.1888 0.8557 0.244 Uiso 1 1 calc GR . . . .
H20C H 0.3242 -0.1531 0.8763 0.244 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 C38 2.051(3) . ?
Fe1 C42 2.028(4) . ?
Fe1 C39 2.016(3) . ?
Fe1 C40 2.021(4) . ?
Fe1 C41 2.029(4) . ?
Fe1 C46 2.011(4) . ?
Fe1 C45 2.020(4) . ?
Fe1 C44 2.032(4) . ?
Fe1 C43 2.035(4) . ?
Fe1 C47 2.011(5) . ?
O4 C22 1.315(4) . ?
O4 C23 1.457(4) . ?
O2 C18 1.317(4) . ?
O2 C19 1.459(5) . ?
O1 C18 1.181(4) . ?
O3 C22 1.179(4) . ?
C12 C13 1.385(4) . ?
C12 C11 1.388(4) . ?
C12 C32 1.519(4) . ?
C9 C14 1.385(4) . ?
C9 C10 1.411(4) . ?
C9 C8 1.439(4) . ?
C13 C14 1.381(4) . ?
C13 C17 1.495(4) . ?
C33 C38 1.456(4) . ?
C33 C32 1.506(4) . ?
C33 C34 1.338(4) . ?
C26 C10 1.471(4) . ?
C26 C31 1.377(5) . ?
C26 C27 1.389(5) . ?
C16 C17 1.551(4) . ?
C16 C15 1.533(4) . ?
C16 C22 1.520(5) . ?
C16 C18 1.519(4) . ?
C14 C15 1.496(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(4) . ?
C6 C7 1.440(4) . ?
C6 C5 1.351(5) . ?
C6 C1 1.368(5) . ?
C38 C42 1.418(5) . ?
C38 C39 1.430(5) . ?
C32 H32 0.9800 . ?
C32 C37 1.524(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8 C7 1.177(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.472(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.372(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.396(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.418(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.516(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.365(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.393(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.525(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C28 1.357(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.517(6) . ?
C23 C25 1.489(6) . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.408(6) . ?
C41 H41 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.390(6) . ?
C46 C47 1.400(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.377(6) . ?
C44 H44 0.9300 . ?
C44 C43 1.374(6) . ?
C43 H43 0.9300 . ?
C43 C47 1.402(7) . ?
C19 H19 0.9800 . ?
C19 C21 1.475(7) . ?
C19 C20 1.486(7) . ?
C47 H47 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.383(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.356(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.329(8) . ?
C2 H2 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 Fe1 C38 40.66(13) . . ?
C42 Fe1 C41 40.24(16) . . ?
C42 Fe1 C44 121.37(18) . . ?
C42 Fe1 C43 155.6(2) . . ?
C39 Fe1 C38 41.17(13) . . ?
C39 Fe1 C42 68.61(16) . . ?
C39 Fe1 C40 41.13(15) . . ?
C39 Fe1 C41 69.02(16) . . ?
C39 Fe1 C45 155.63(17) . . ?
C39 Fe1 C44 162.59(17) . . ?
C39 Fe1 C43 125.97(18) . . ?
C40 Fe1 C38 68.86(14) . . ?
C40 Fe1 C42 67.99(19) . . ?
C40 Fe1 C41 40.69(18) . . ?
C40 Fe1 C44 125.89(17) . . ?
C40 Fe1 C43 108.79(19) . . ?
C41 Fe1 C38 68.66(14) . . ?
C41 Fe1 C44 108.48(18) . . ?
C41 Fe1 C43 121.4(2) . . ?
C46 Fe1 C38 106.83(15) . . ?
C46 Fe1 C42 124.92(19) . . ?
C46 Fe1 C39 120.14(17) . . ?
C46 Fe1 C40 156.1(2) . . ?
C46 Fe1 C41 161.6(2) . . ?
C46 Fe1 C45 40.35(17) . . ?
C46 Fe1 C44 67.74(18) . . ?
C46 Fe1 C43 68.06(19) . . ?
C45 Fe1 C38 120.66(16) . . ?
C45 Fe1 C42 108.41(18) . . ?
C45 Fe1 C40 162.13(19) . . ?
C45 Fe1 C41 125.32(19) . . ?
C45 Fe1 C44 39.73(17) . . ?
C45 Fe1 C43 66.78(19) . . ?
C44 Fe1 C38 155.43(17) . . ?
C44 Fe1 C43 39.50(18) . . ?
C43 Fe1 C38 162.90(18) . . ?
C47 Fe1 C38 125.05(18) . . ?
C47 Fe1 C42 162.2(2) . . ?
C47 Fe1 C39 107.48(18) . . ?
C47 Fe1 C40 121.3(2) . . ?
C47 Fe1 C41 156.3(2) . . ?
C47 Fe1 C46 40.73(19) . . ?
C47 Fe1 C45 67.53(19) . . ?
C47 Fe1 C44 67.5(2) . . ?
C47 Fe1 C43 40.6(2) . . ?
C22 O4 C23 117.8(3) . . ?
C18 O2 C19 116.3(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C32 121.8(3) . . ?
C11 C12 C32 121.0(3) . . ?
C14 C9 C10 118.3(3) . . ?
C14 C9 C8 119.7(3) . . ?
C10 C9 C8 121.9(3) . . ?
C12 C13 C17 129.6(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 C17 109.7(3) . . ?
C38 C33 C32 117.4(3) . . ?
C34 C33 C38 122.2(3) . . ?
C34 C33 C32 120.4(3) . . ?
C31 C26 C10 120.6(3) . . ?
C31 C26 C27 118.2(3) . . ?
C27 C26 C10 121.1(3) . . ?
C15 C16 C17 103.1(2) . . ?
C22 C16 C17 112.7(3) . . ?
C22 C16 C15 111.7(3) . . ?
C22 C16 C18 108.9(3) . . ?
C18 C16 C17 108.4(2) . . ?
C18 C16 C15 112.0(3) . . ?
C9 C14 C15 127.3(3) . . ?
C13 C14 C9 121.9(3) . . ?
C13 C14 C15 110.7(3) . . ?
C12 C11 H11 118.2 . . ?
C10 C11 C12 123.6(3) . . ?
C10 C11 H11 118.2 . . ?
C9 C10 C26 122.2(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C26 119.5(3) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 C1 119.6(3) . . ?
C1 C6 C7 119.3(3) . . ?
C33 C38 Fe1 125.5(2) . . ?
C42 C38 Fe1 68.79(19) . . ?
C42 C38 C33 127.5(3) . . ?
C42 C38 C39 106.3(3) . . ?
C39 C38 Fe1 68.08(18) . . ?
C39 C38 C33 126.1(3) . . ?
C12 C32 H32 107.2 . . ?
C12 C32 C37 111.3(2) . . ?
C33 C32 C12 113.0(3) . . ?
C33 C32 H32 107.2 . . ?
C33 C32 C37 110.6(2) . . ?
C37 C32 H32 107.2 . . ?
C13 C17 C16 102.3(2) . . ?
C13 C17 H17A 111.3 . . ?
C13 C17 H17B 111.3 . . ?
C16 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
C14 C15 C16 102.7(2) . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
O4 C22 C16 110.8(3) . . ?
O3 C22 O4 124.2(3) . . ?
O3 C22 C16 125.1(3) . . ?
C7 C8 C9 177.1(3) . . ?
C33 C34 H34 117.0 . . ?
C33 C34 C35 125.9(3) . . ?
C35 C34 H34 117.0 . . ?
C8 C7 C6 175.6(4) . . ?
O2 C18 C16 110.4(3) . . ?
O1 C18 O2 125.1(3) . . ?
O1 C18 C16 124.4(3) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
Fe1 C42 H42 126.0 . . ?
C38 C42 Fe1 70.5(2) . . ?
C38 C42 H42 125.1 . . ?
C41 C42 Fe1 69.9(2) . . ?
C41 C42 C38 109.7(4) . . ?
C41 C42 H42 125.1 . . ?
Fe1 C39 H39 125.2 . . ?
C38 C39 Fe1 70.74(18) . . ?
C38 C39 H39 126.1 . . ?
C40 C39 Fe1 69.6(2) . . ?
C40 C39 C38 107.9(3) . . ?
C40 C39 H39 126.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C32 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C36 C37 C32 111.2(3) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C34 C35 C36 113.5(3) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C37 C36 C35 110.8(3) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
O4 C23 H23 109.1 . . ?
O4 C23 C24 108.8(4) . . ?
O4 C23 C25 106.4(4) . . ?
C24 C23 H23 109.1 . . ?
C25 C23 H23 109.1 . . ?
C25 C23 C24 114.2(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
Fe1 C40 H40 126.6 . . ?
C39 C40 Fe1 69.2(2) . . ?
C39 C40 H40 125.8 . . ?
C41 C40 Fe1 70.0(2) . . ?
C41 C40 C39 108.4(4) . . ?
C41 C40 H40 125.8 . . ?
Fe1 C41 H41 126.2 . . ?
C42 C41 Fe1 69.9(2) . . ?
C42 C41 C40 107.7(3) . . ?
C42 C41 H41 126.2 . . ?
C40 C41 Fe1 69.4(2) . . ?
C40 C41 H41 126.2 . . ?
Fe1 C46 H46 125.2 . . ?
C45 C46 Fe1 70.2(2) . . ?
C45 C46 H46 126.6 . . ?
C45 C46 C47 106.8(4) . . ?
C47 C46 Fe1 69.6(3) . . ?
C47 C46 H46 126.6 . . ?
Fe1 C45 H45 126.0 . . ?
C46 C45 Fe1 69.5(2) . . ?
C46 C45 H45 125.5 . . ?
C44 C45 Fe1 70.6(2) . . ?
C44 C45 C46 109.0(4) . . ?
C44 C45 H45 125.5 . . ?
Fe1 C44 H44 125.8 . . ?
C45 C44 Fe1 69.7(2) . . ?
C45 C44 H44 125.8 . . ?
C43 C44 Fe1 70.4(2) . . ?
C43 C44 C45 108.4(4) . . ?
C43 C44 H44 125.8 . . ?
Fe1 C43 H43 126.6 . . ?
C44 C43 Fe1 70.1(2) . . ?
C44 C43 H43 126.0 . . ?
C44 C43 C47 107.9(4) . . ?
C47 C43 Fe1 68.8(3) . . ?
C47 C43 H43 126.0 . . ?
O2 C19 H19 111.8 . . ?
O2 C19 C21 107.8(4) . . ?
O2 C19 C20 104.8(4) . . ?
C21 C19 H19 111.8 . . ?
C21 C19 C20 108.6(5) . . ?
C20 C19 H19 111.8 . . ?
Fe1 C47 H47 125.2 . . ?
C46 C47 Fe1 69.6(2) . . ?
C46 C47 C43 107.8(4) . . ?
C46 C47 H47 126.1 . . ?
C43 C47 Fe1 70.6(3) . . ?
C43 C47 H47 126.1 . . ?
C6 C1 H1 120.3 . . ?
C6 C1 C2 119.3(5) . . ?
C2 C1 H1 120.3 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.002 0.010 0.257 31.4 0.0 ?
2 -0.002 -0.010 0.743 31.4 0.0 ?
3 0.001 0.256 0.080 19.3 0.0 ?
4 -0.001 0.744 0.920 19.3 0.0 ?
5 0.473 -0.014 0.711 8.6 0.0 ?
6 0.527 0.014 0.289 8.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_fastscan_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2192140'
loop_
_audit_author_name
_audit_author_address
'Yajuan Zhang'
;Anhui Normal Uniwersity
China
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H47 Fe N O2 S'
_chemical_formula_sum            'C41 H47 Fe N O2 S'
_chemical_formula_weight         673.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5101(7)
_cell_length_b                   12.3042(13)
_cell_length_c                   27.082(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.805(3)
_cell_angle_gamma                90
_cell_volume                     3500.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5115
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.967
_cell_measurement_theta_min      2.641
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0512 before and 0.0444 after correction. The Ratio of minimum to maximum transmission is 0.8554. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25614
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.675
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4314
_reflns_number_total             7781
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.048
_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)+(0.1703P)²+3.1581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.3052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C23 = C25-C24 = C23-C22 = C16-C15 = C17-C16 = C18-C17
 1.54 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C24 \\sim C23 \\sim C25 \\sim C22: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C18 \\sim C17 \\sim C16 \\sim C15: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C7 \\sim C6: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C8(H8A,H8B), C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B),
 C15(H15A,H15B), C22(H22A,H22B), C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B),
  C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C13(H13), C33(H33), C34(H34), C4(H4), C36(H36), C3(H3), C35(H35),
 C6(H6), C7(H7), C38(H38), C37(H37), C41(H41), C39(H39), C40(H40)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C)
;
_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 0.28752(7) 0.69570(6) 0.75002(3) 0.0563(3) Uani 1 1 d . . . . .
S1 S 0.72436(13) 0.76996(12) 0.57221(5) 0.0588(4) Uani 1 1 d . . . . .
O2 O 0.8435(4) 0.7535(4) 0.54971(17) 0.0836(14) Uani 1 1 d . . . . .
N1 N 0.6272(4) 0.6796(3) 0.54896(17) 0.0524(10) Uani 1 1 d . . . . .
O1 O 0.6603(4) 0.8717(3) 0.56870(16) 0.0746(12) Uani 1 1 d . . . . .
C10 C 0.4792(4) 0.5560(4) 0.57961(15) 0.0419(10) Uani 1 1 d . . . . .
C19 C 0.5911(4) 0.3851(4) 0.57038(17) 0.0447(11) Uani 1 1 d . . . . .
C31 C 0.2076(4) 0.5245(4) 0.66578(16) 0.0424(10) Uani 1 1 d . . . . .
C30 C 0.1039(5) 0.4617(4) 0.66305(19) 0.0518(12) Uani 1 1 d . . . . .
H30 H 0.073902 0.436108 0.692817 0.062 Uiso 1 1 calc R . . . .
C12 C 0.3797(4) 0.5065(4) 0.60336(15) 0.0395(10) Uani 1 1 d . . . . .
C9 C 0.5817(4) 0.4960(4) 0.56340(15) 0.0422(10) Uani 1 1 d . . . . .
C14 C 0.4911(5) 0.3320(4) 0.59431(18) 0.0479(11) Uani 1 1 d . . . . .
C20 C 0.7003(5) 0.3259(4) 0.55370(18) 0.0500(12) Uani 1 1 d . . . . .
C32 C 0.2732(4) 0.5488(4) 0.71311(18) 0.0458(11) Uani 1 1 d . . . . .
C26 C 0.2641(4) 0.5696(4) 0.61963(17) 0.0449(11) Uani 1 1 d . . . . .
H26 H 0.291665 0.644193 0.626823 0.054 Uiso 1 1 calc R . . . .
C11 C 0.4962(4) 0.6741(4) 0.56688(19) 0.0482(11) Uani 1 1 d . . . . .
H11A H 0.434890 0.696627 0.541375 0.058 Uiso 1 1 calc R . . . .
H11B H 0.486732 0.719703 0.595734 0.058 Uiso 1 1 calc R . . . .
C13 C 0.3901(5) 0.3937(4) 0.61025(17) 0.0481(11) Uani 1 1 d . . . . .
H13 H 0.325286 0.358373 0.626469 0.058 Uiso 1 1 calc R . . . .
C33 C 0.4034(5) 0.5817(4) 0.7205(2) 0.0541(12) Uani 1 1 d . . . . .
H33 H 0.460778 0.594155 0.695655 0.065 Uiso 1 1 calc R . . . .
C21 C 0.7908(5) 0.2765(4) 0.5400(2) 0.0550(13) Uani 1 1 d . . . . .
C8 C 0.6758(5) 0.5684(4) 0.5391(2) 0.0541(13) Uani 1 1 d . . . . .
H8A H 0.760675 0.558508 0.553469 0.065 Uiso 1 1 calc R . . . .
H8B H 0.677635 0.554276 0.503858 0.065 Uiso 1 1 calc R . . . .
C5 C 0.7461(5) 0.7406(4) 0.6358(2) 0.0544(13) Uani 1 1 d . . . . .
C29 C 0.0326(6) 0.4290(6) 0.6182(2) 0.0689(16) Uani 1 1 d . . . . .
H29A H -0.053210 0.457664 0.619500 0.083 Uiso 1 1 calc R . . . .
H29B H 0.026524 0.350320 0.617521 0.083 Uiso 1 1 calc R . . . .
C2 C 0.7784(5) 0.6901(5) 0.7355(2) 0.0665(15) Uani 1 1 d . . . . .
C28 C 0.0919(6) 0.4676(6) 0.5702(2) 0.0690(16) Uani 1 1 d . . . . .
H28A H 0.151420 0.413180 0.559188 0.083 Uiso 1 1 calc R . . . .
H28B H 0.025517 0.475729 0.544805 0.083 Uiso 1 1 calc R . . . .
C27 C 0.1608(5) 0.5750(5) 0.57748(19) 0.0622(15) Uani 1 1 d . . . . .
H27A H 0.099429 0.630986 0.585093 0.075 Uiso 1 1 calc R . . . .
H27B H 0.200479 0.595107 0.546941 0.075 Uiso 1 1 calc R . . . .
C34 C 0.4296(6) 0.5920(5) 0.7715(2) 0.0675(15) Uani 1 1 d . . . . .
H34 H 0.507573 0.611228 0.786226 0.081 Uiso 1 1 calc R . . . .
C4 C 0.6766(6) 0.7943(5) 0.6707(2) 0.0673(15) Uani 1 1 d . . . . .
H4 H 0.618446 0.847842 0.661077 0.081 Uiso 1 1 calc R . . . .
C36 C 0.2225(5) 0.5421(5) 0.76101(19) 0.0578(14) Uani 1 1 d . . . . .
H36 H 0.139161 0.523476 0.767934 0.069 Uiso 1 1 calc R . . . .
C15 C 0.4938(8) 0.2130(5) 0.6042(3) 0.0989(14) Uani 1 1 d D U . . .
H15A H 0.467320 0.199780 0.637628 0.119 Uiso 1 1 calc R . . . .
H15B H 0.580375 0.186701 0.601670 0.119 Uiso 1 1 calc R . . . .
C1 C 0.7960(7) 0.6609(7) 0.7895(3) 0.091(2) Uani 1 1 d . . . . .
H1A H 0.752091 0.712759 0.809248 0.137 Uiso 1 1 calc GR . . . .
H1B H 0.885052 0.661604 0.798597 0.137 Uiso 1 1 calc GR . . . .
H1C H 0.762045 0.589605 0.795046 0.137 Uiso 1 1 calc GR . . . .
C3 C 0.6941(6) 0.7681(6) 0.7197(2) 0.0757(17) Uani 1 1 d . . . . .
H3 H 0.646920 0.804762 0.742929 0.091 Uiso 1 1 calc R . . . .
C35 C 0.3187(7) 0.5683(5) 0.7962(2) 0.0712(17) Uani 1 1 d . . . . .
H35 H 0.309779 0.569616 0.830300 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8991(10) 0.2155(7) 0.5215(3) 0.1170(16) Uani 1 1 d D U . . .
H22A H 0.976005 0.258033 0.526951 0.140 Uiso 1 1 calc R . . . .
H22B H 0.886894 0.204975 0.486195 0.140 Uiso 1 1 calc R . . . .
C16 C 0.4064(7) 0.1491(4) 0.5679(3) 0.1012(13) Uani 1 1 d D U . . .
H16A H 0.438885 0.152767 0.534804 0.121 Uiso 1 1 calc R . . . .
H16B H 0.321247 0.179651 0.567251 0.121 Uiso 1 1 calc R . . . .
C6 C 0.8338(8) 0.6654(8) 0.6505(3) 0.104(2) Uani 1 1 d . U . . .
H6 H 0.883623 0.630938 0.627454 0.125 Uiso 1 1 calc R . . . .
C7 C 0.8487(8) 0.6402(8) 0.7006(3) 0.104(2) Uani 1 1 d . U . . .
H7 H 0.908128 0.587934 0.710504 0.125 Uiso 1 1 calc R . . . .
C38 C 0.1393(8) 0.8000(6) 0.7567(5) 0.111(3) Uani 1 1 d . . . . .
H38 H 0.055449 0.782004 0.763027 0.133 Uiso 1 1 calc R . . . .
C25 C 0.9767(9) -0.0117(6) 0.6193(4) 0.1187(17) Uani 1 1 d D U . . .
H25A H 1.042278 -0.046304 0.601130 0.178 Uiso 1 1 calc GR . . . .
H25B H 0.898091 -0.050402 0.614176 0.178 Uiso 1 1 calc GR . . . .
H25C H 1.000069 -0.011848 0.653884 0.178 Uiso 1 1 calc GR . . . .
C37 C 0.1921(10) 0.8093(6) 0.7104(4) 0.106(3) Uani 1 1 d . . . . .
H37 H 0.150904 0.796100 0.680138 0.127 Uiso 1 1 calc R . . . .
C41 C 0.3200(10) 0.8426(6) 0.7180(4) 0.109(3) Uani 1 1 d . . . . .
H41 H 0.378003 0.856986 0.693565 0.130 Uiso 1 1 calc R . . . .
C39 C 0.2360(10) 0.8229(6) 0.7923(4) 0.103(3) Uani 1 1 d . . . . .
H39 H 0.227964 0.820048 0.826384 0.124 Uiso 1 1 calc R . . . .
C40 C 0.3426(9) 0.8498(6) 0.7685(4) 0.105(3) Uani 1 1 d . . . . .
H40 H 0.419514 0.870035 0.783774 0.126 Uiso 1 1 calc R . . . .
C17 C 0.4034(8) 0.0303(4) 0.5858(3) 0.1039(13) Uani 1 1 d D U . . .
H17A H 0.489413 0.001873 0.588552 0.125 Uiso 1 1 calc R . . . .
H17B H 0.366320 0.026764 0.618069 0.125 Uiso 1 1 calc R . . . .
C18 C 0.3238(8) -0.0381(6) 0.5486(3) 0.1109(16) Uani 1 1 d D U . . .
H18A H 0.358568 -0.031445 0.516375 0.166 Uiso 1 1 calc GR . . . .
H18B H 0.237452 -0.012561 0.547606 0.166 Uiso 1 1 calc GR . . . .
H18C H 0.325759 -0.112914 0.558621 0.166 Uiso 1 1 calc GR . . . .
C23 C 0.9167(9) 0.1040(7) 0.5466(3) 0.1191(16) Uani 1 1 d D U . . .
H23A H 0.836601 0.064985 0.543775 0.143 Uiso 1 1 calc R . . . .
H23B H 0.978808 0.062982 0.528482 0.143 Uiso 1 1 calc R . . . .
C24 C 0.9600(10) 0.1064(6) 0.6014(3) 0.1200(16) Uani 1 1 d D U . . .
H24A H 0.896779 0.143122 0.620692 0.144 Uiso 1 1 calc R . . . .
H24B H 1.039837 0.145381 0.605269 0.144 Uiso 1 1 calc R . . . .


_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 C32 2.069(5) . ?
Fe1 C33 2.038(5) . ?
Fe1 C34 2.036(6) . ?
Fe1 C36 2.035(6) . ?
Fe1 C35 2.026(7) . ?
Fe1 C38 2.031(7) . ?
Fe1 C37 2.010(8) . ?
Fe1 C41 2.039(8) . ?
Fe1 C39 2.023(7) . ?
Fe1 C40 2.040(7) . ?
S1 O2 1.424(4) . ?
S1 N1 1.623(4) . ?
S1 O1 1.423(4) . ?
S1 C5 1.767(6) . ?
N1 C11 1.476(6) . ?
N1 C8 1.488(7) . ?
C10 C12 1.385(6) . ?
C10 C9 1.389(6) . ?
C10 C11 1.505(7) . ?
C19 C9 1.382(7) . ?
C19 C14 1.412(7) . ?
C19 C20 1.444(6) . ?
C31 C30 1.335(7) . ?
C31 C32 1.467(7) . ?
C31 C26 1.506(6) . ?
C30 C29 1.464(8) . ?
C12 C26 1.519(6) . ?
C12 C13 1.404(7) . ?
C9 C8 1.498(7) . ?
C14 C13 1.386(6) . ?
C14 C15 1.488(8) . ?
C20 C21 1.198(7) . ?
C32 C33 1.435(7) . ?
C32 C36 1.420(6) . ?
C26 C27 1.552(7) . ?
C33 C34 1.407(8) . ?
C21 C22 1.464(10) . ?
C5 C4 1.381(7) . ?
C5 C6 1.358(9) . ?
C29 C28 1.533(8) . ?
C2 C1 1.513(9) . ?
C2 C3 1.366(9) . ?
C2 C7 1.363(9) . ?
C28 C27 1.517(9) . ?
C34 C35 1.394(8) . ?
C4 C3 1.372(9) . ?
C36 C35 1.406(8) . ?
C15 C16 1.5394(10) . ?
C22 C23 1.5399(10) . ?
C16 C17 1.5401(10) . ?
C6 C7 1.396(11) . ?
C38 C37 1.392(13) . ?
C38 C39 1.406(13) . ?
C25 C24 1.5397(10) . ?
C37 C41 1.413(13) . ?
C41 C40 1.385(13) . ?
C39 C40 1.351(11) . ?
C17 C18 1.5393(10) . ?
C23 C24 1.5385(10) . ?

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 C32 40.9(2) . . ?
C33 Fe1 C41 109.5(3) . . ?
C33 Fe1 C40 124.6(3) . . ?
C34 Fe1 C32 68.4(2) . . ?
C34 Fe1 C33 40.4(2) . . ?
C34 Fe1 C41 123.1(4) . . ?
C34 Fe1 C40 108.2(3) . . ?
C36 Fe1 C32 40.48(18) . . ?
C36 Fe1 C33 68.0(2) . . ?
C36 Fe1 C34 67.8(2) . . ?
C36 Fe1 C41 161.3(4) . . ?
C36 Fe1 C40 157.1(4) . . ?
C35 Fe1 C32 68.3(2) . . ?
C35 Fe1 C33 67.9(2) . . ?
C35 Fe1 C34 40.1(3) . . ?
C35 Fe1 C36 40.5(2) . . ?
C35 Fe1 C38 122.9(4) . . ?
C35 Fe1 C41 157.4(4) . . ?
C35 Fe1 C40 121.9(4) . . ?
C38 Fe1 C32 123.5(3) . . ?
C38 Fe1 C33 160.0(4) . . ?
C38 Fe1 C34 158.2(4) . . ?
C38 Fe1 C36 108.2(3) . . ?
C38 Fe1 C41 67.5(4) . . ?
C38 Fe1 C40 66.6(3) . . ?
C37 Fe1 C32 108.8(3) . . ?
C37 Fe1 C33 124.3(3) . . ?
C37 Fe1 C34 159.7(4) . . ?
C37 Fe1 C36 124.0(4) . . ?
C37 Fe1 C35 159.3(4) . . ?
C37 Fe1 C38 40.3(4) . . ?
C37 Fe1 C41 40.9(4) . . ?
C37 Fe1 C39 68.0(4) . . ?
C37 Fe1 C40 67.5(4) . . ?
C41 Fe1 C32 125.4(4) . . ?
C41 Fe1 C40 39.7(4) . . ?
C39 Fe1 C32 158.9(3) . . ?
C39 Fe1 C33 158.2(3) . . ?
C39 Fe1 C34 122.0(4) . . ?
C39 Fe1 C36 122.6(3) . . ?
C39 Fe1 C35 106.8(3) . . ?
C39 Fe1 C38 40.6(4) . . ?
C39 Fe1 C41 66.8(4) . . ?
C39 Fe1 C40 38.8(3) . . ?
C40 Fe1 C32 161.2(3) . . ?
O2 S1 N1 106.7(2) . . ?
O2 S1 C5 107.4(3) . . ?
N1 S1 C5 107.4(2) . . ?
O1 S1 O2 121.1(3) . . ?
O1 S1 N1 106.6(3) . . ?
O1 S1 C5 106.9(3) . . ?
C11 N1 S1 119.1(3) . . ?
C11 N1 C8 110.2(4) . . ?
C8 N1 S1 119.0(3) . . ?
C12 C10 C9 121.2(4) . . ?
C12 C10 C11 128.8(4) . . ?
C9 C10 C11 109.9(4) . . ?
C9 C19 C14 118.0(4) . . ?
C9 C19 C20 120.6(4) . . ?
C14 C19 C20 121.4(5) . . ?
C30 C31 C32 121.7(4) . . ?
C30 C31 C26 120.6(4) . . ?
C32 C31 C26 117.6(4) . . ?
C31 C30 C29 126.9(5) . . ?
C10 C12 C26 122.2(4) . . ?
C10 C12 C13 116.0(4) . . ?
C13 C12 C26 121.8(4) . . ?
C10 C9 C8 110.7(4) . . ?
C19 C9 C10 122.3(4) . . ?
C19 C9 C8 127.0(4) . . ?
C19 C14 C15 121.8(5) . . ?
C13 C14 C19 118.5(5) . . ?
C13 C14 C15 119.6(5) . . ?
C21 C20 C19 179.7(7) . . ?
C31 C32 Fe1 128.7(3) . . ?
C33 C32 Fe1 68.4(3) . . ?
C33 C32 C31 126.8(4) . . ?
C36 C32 Fe1 68.5(3) . . ?
C36 C32 C31 127.4(4) . . ?
C36 C32 C33 105.8(4) . . ?
C31 C26 C12 113.1(4) . . ?
C31 C26 C27 109.9(4) . . ?
C12 C26 C27 110.9(4) . . ?
N1 C11 C10 103.8(4) . . ?
C14 C13 C12 123.9(4) . . ?
C32 C33 Fe1 70.7(3) . . ?
C34 C33 Fe1 69.7(3) . . ?
C34 C33 C32 108.6(5) . . ?
C20 C21 C22 178.0(7) . . ?
N1 C8 C9 103.4(4) . . ?
C4 C5 S1 121.0(5) . . ?
C6 C5 S1 119.4(5) . . ?
C6 C5 C4 119.6(6) . . ?
C30 C29 C28 114.0(5) . . ?
C3 C2 C1 121.9(6) . . ?
C7 C2 C1 120.7(7) . . ?
C7 C2 C3 117.4(7) . . ?
C27 C28 C29 111.4(5) . . ?
C28 C27 C26 112.2(5) . . ?
C33 C34 Fe1 69.9(3) . . ?
C35 C34 Fe1 69.6(4) . . ?
C35 C34 C33 108.2(5) . . ?
C3 C4 C5 119.5(6) . . ?
C32 C36 Fe1 71.1(3) . . ?
C35 C36 Fe1 69.4(4) . . ?
C35 C36 C32 108.9(5) . . ?
C14 C15 C16 112.3(5) . . ?
C2 C3 C4 122.3(6) . . ?
C34 C35 Fe1 70.3(4) . . ?
C34 C35 C36 108.5(5) . . ?
C36 C35 Fe1 70.1(4) . . ?
C21 C22 C23 112.9(7) . . ?
C15 C16 C17 107.5(5) . . ?
C5 C6 C7 119.4(6) . . ?
C2 C7 C6 121.8(7) . . ?
C37 C38 Fe1 69.1(4) . . ?
C37 C38 C39 107.5(8) . . ?
C39 C38 Fe1 69.4(4) . . ?
C38 C37 Fe1 70.6(5) . . ?
C38 C37 C41 107.3(9) . . ?
C41 C37 Fe1 70.6(5) . . ?
C37 C41 Fe1 68.5(5) . . ?
C40 C41 Fe1 70.2(5) . . ?
C40 C41 C37 107.1(8) . . ?
C38 C39 Fe1 70.0(4) . . ?
C40 C39 Fe1 71.3(4) . . ?
C40 C39 C38 108.3(9) . . ?
C41 C40 Fe1 70.1(5) . . ?
C39 C40 Fe1 69.9(4) . . ?
C39 C40 C41 109.7(9) . . ?
C18 C17 C16 109.2(6) . . ?
C24 C23 C22 115.8(7) . . ?
C23 C24 C25 108.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
