# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2095797'
loop_
_audit_author_name
_audit_author_address
'Zeli Song'
;School of Chemistry and Chemical EngineeringI,nner Mongolia University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H35 Fe O P'
_chemical_formula_weight         498.40

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4885(9)
_cell_length_b                   10.5604(10)
_cell_length_c                   15.0107(15)
_cell_angle_alpha                88.962(2)
_cell_angle_beta                 79.165(2)
_cell_angle_gamma                79.812(2)
_cell_volume                     1453.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7703
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15766
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5098
_reflns_number_gt                4418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+0.6842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     297
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.16655(4) 0.17198(3) 0.65076(2) 0.04401(15) Uani 1 1 d . . . . .
P1 P -0.27229(7) 0.40009(6) 0.82892(4) 0.04004(18) Uani 1 1 d . . . . .
O1 O -0.4271(2) 0.3791(2) 0.84870(14) 0.0574(5) Uani 1 1 d . . . . .
C1 C 0.1089(7) -0.0038(6) 0.6477(5) 0.0700(12) Uani 0.668(11) 1 d D . P A 2
H1 H 0.017284 -0.024577 0.668508 0.084 Uiso 0.668(11) 1 calc R U P A 2
C2 C 0.1567(7) 0.0348(6) 0.5578(5) 0.0700(12) Uani 0.668(11) 1 d D . P A 2
H2 H 0.103803 0.048427 0.511194 0.084 Uiso 0.668(11) 1 calc R U P A 2
C3 C 0.3027(8) 0.0478(5) 0.5552(5) 0.0700(12) Uani 0.668(11) 1 d D . P A 2
H3 H 0.365076 0.068300 0.503511 0.084 Uiso 0.668(11) 1 calc R U P A 2
C4 C 0.3429(7) 0.0255(5) 0.6422(6) 0.0700(12) Uani 0.668(11) 1 d D . P A 2
H4 H 0.432072 0.030643 0.657843 0.084 Uiso 0.668(11) 1 calc R U P A 2
C5 C 0.2134(9) -0.0071(5) 0.7011(4) 0.0700(12) Uani 0.668(11) 1 d D . P A 2
H5 H 0.203320 -0.026345 0.762463 0.084 Uiso 0.668(11) 1 calc R U P A 2
C1' C 0.0878(13) 0.0087(11) 0.6207(9) 0.065(2) Uani 0.332(11) 1 d D . P A 1
H1' H -0.006872 0.009542 0.612148 0.078 Uiso 0.332(11) 1 calc R U P A 1
C2' C 0.2129(13) 0.0243(10) 0.5574(8) 0.065(2) Uani 0.332(11) 1 d D . P A 1
H2' H 0.213702 0.028666 0.495373 0.078 Uiso 0.332(11) 1 calc R U P A 1
C3' C 0.3362(12) 0.0329(9) 0.5943(10) 0.065(2) Uani 0.332(11) 1 d D . P A 1
H3' H 0.424934 0.051035 0.563679 0.078 Uiso 0.332(11) 1 calc R U P A 1
C4' C 0.2970(15) 0.0078(10) 0.6884(10) 0.065(2) Uani 0.332(11) 1 d D . P A 1
H4' H 0.354927 0.002926 0.732378 0.078 Uiso 0.332(11) 1 calc R U P A 1
C5' C 0.1452(14) -0.0084(9) 0.7001(9) 0.065(2) Uani 0.332(11) 1 d D . P A 1
H5' H 0.091496 -0.028371 0.755314 0.078 Uiso 0.332(11) 1 calc R U P A 1
C6 C 0.1212(3) 0.3062(3) 0.75352(19) 0.0461(6) Uani 1 1 d . . . . .
H35 H 0.131963 0.291413 0.813346 0.055 Uiso 1 1 calc R U . . .
C7 C -0.0051(3) 0.3011(2) 0.71703(17) 0.0397(5) Uani 1 1 d . . . . .
C8 C 0.0242(3) 0.3303(2) 0.62297(17) 0.0405(5) Uani 1 1 d . . . . .
C9 C 0.1703(3) 0.3524(3) 0.6006(2) 0.0487(6) Uani 1 1 d . . . . .
H7 H 0.218614 0.372432 0.543692 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2283(3) 0.3382(3) 0.6812(2) 0.0521(7) Uani 1 1 d . . . . .
H6 H 0.321946 0.348194 0.686080 0.062 Uiso 1 1 calc R U . . .
C11 C -0.1049(3) 0.3235(2) 0.58440(17) 0.0400(5) Uani 1 1 d . . . . .
C12 C -0.1329(3) 0.3415(2) 0.49730(18) 0.0473(6) Uani 1 1 d . . . . .
H34 H -0.062021 0.364269 0.451243 0.057 Uiso 1 1 calc R U . . .
C13 C -0.2669(3) 0.3256(3) 0.47860(19) 0.0526(7) Uani 1 1 d . . . . .
C14 C -0.3714(3) 0.2908(3) 0.5487(2) 0.0572(7) Uani 1 1 d . . . . .
H30 H -0.460757 0.278950 0.536357 0.069 Uiso 1 1 calc R U . . .
C15 C -0.3451(3) 0.2734(3) 0.6361(2) 0.0538(7) Uani 1 1 d . . . . .
H29 H -0.415978 0.250043 0.681895 0.065 Uiso 1 1 calc R U . . .
C16 C -0.2128(3) 0.2911(2) 0.65473(16) 0.0410(5) Uani 1 1 d . . . . .
C17 C -0.1614(3) 0.2815(2) 0.74521(17) 0.0405(5) Uani 1 1 d . . . . .
H28 H -0.163143 0.194743 0.769127 0.049 Uiso 1 1 calc R U . . .
C18 C -0.2675(4) 0.5632(3) 0.7901(2) 0.0615(8) Uani 1 1 d . . . . .
H16 H -0.326890 0.612926 0.842714 0.074 Uiso 1 1 calc R U . . .
C19 C -0.1336(4) 0.6148(4) 0.7804(4) 0.0897(13) Uani 1 1 d . . . . .
H14 H -0.063697 0.571664 0.729766 0.108 Uiso 1 1 calc R U . . .
H15 H -0.092690 0.597084 0.834794 0.108 Uiso 1 1 calc R U . . .
C20 C -0.1583(6) 0.7615(4) 0.7643(4) 0.1110(18) Uani 1 1 d . . . . .
H8 H -0.198574 0.805286 0.822152 0.133 Uiso 1 1 calc R U . . .
H9 H -0.064411 0.786265 0.742129 0.133 Uiso 1 1 calc R U . . .
C21 C -0.2552(7) 0.8068(5) 0.7002(5) 0.135(2) Uani 1 1 d . . . . .
H10 H -0.235305 0.869288 0.657532 0.162 Uiso 1 1 calc R U . . .
C22 C -0.3801(6) 0.7496(4) 0.7075(5) 0.137(3) Uani 1 1 d . . . . .
H11 H -0.471492 0.797853 0.705482 0.165 Uiso 1 1 calc R U . . .
C23 C -0.3569(5) 0.6040(4) 0.7189(3) 0.0835(11) Uani 1 1 d . . . . .
H12 H -0.450667 0.576899 0.735715 0.100 Uiso 1 1 calc R U . . .
H13 H -0.307857 0.562260 0.661577 0.100 Uiso 1 1 calc R U . . .
C24 C -0.1870(3) 0.3780(3) 0.92887(17) 0.0449(6) Uani 1 1 d . . . . .
H27 H -0.095876 0.412172 0.915580 0.054 Uiso 1 1 calc R U . . .
C25 C -0.1503(4) 0.2362(3) 0.9534(2) 0.0579(7) Uani 1 1 d . . . . .
H25 H -0.237901 0.198567 0.961754 0.069 Uiso 1 1 calc R U . . .
H26 H -0.080443 0.190268 0.903897 0.069 Uiso 1 1 calc R U . . .
C26 C -0.0869(4) 0.2208(4) 1.0399(2) 0.0691(9) Uani 1 1 d . . . . .
H24 H -0.070874 0.130562 1.055624 0.083 Uiso 1 1 calc R U . . .
H23 H 0.006686 0.248984 1.029129 0.083 Uiso 1 1 calc R U . . .
C27 C -0.1865(4) 0.2974(4) 1.1180(2) 0.0744(10) Uani 1 1 d . . . . .
H21 H -0.140224 0.289117 1.170685 0.089 Uiso 1 1 calc R U . . .
H22 H -0.276269 0.263221 1.133096 0.089 Uiso 1 1 calc R U . . .
C28 C -0.2210(4) 0.4375(4) 1.0947(2) 0.0706(9) Uani 1 1 d . . . . .
H20 H -0.132533 0.473932 1.085715 0.085 Uiso 1 1 calc R U . . .
H19 H -0.289312 0.483608 1.144794 0.085 Uiso 1 1 calc R U . . .
C29 C -0.2866(4) 0.4547(3) 1.0089(2) 0.0623(8) Uani 1 1 d . . . . .
H17 H -0.302706 0.545217 0.993891 0.075 Uiso 1 1 calc R U . . .
H18 H -0.380256 0.426698 1.020122 0.075 Uiso 1 1 calc R U . . .
C30 C -0.2985(4) 0.3447(3) 0.3839(2) 0.0727(9) Uani 1 1 d . . . . .
H31 H -0.219010 0.375714 0.345821 0.109 Uiso 1 1 calc R U . . .
H32 H -0.386525 0.406319 0.385791 0.109 Uiso 1 1 calc R U . . .
H33 H -0.310016 0.264262 0.359994 0.109 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 C1 2.029(7) . ?
Fe1 C5 2.031(6) . ?
Fe1 C10 2.031(3) . ?
Fe1 C7 2.038(2) . ?
Fe1 C9 2.040(3) . ?
Fe1 C3' 2.041(10) . ?
Fe1 C8 2.045(2) . ?
Fe1 C6 2.046(3) . ?
Fe1 C2' 2.048(12) . ?
Fe1 C3 2.054(6) . ?
Fe1 C4 2.054(5) . ?
Fe1 C2 2.055(6) . ?
P1 O1 1.4981(19) . ?
P1 C18 1.814(3) . ?
P1 C24 1.827(3) . ?
P1 C17 1.829(2) . ?
C1 C5 1.383(8) . ?
C1 C2 1.417(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.410(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.432(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.464(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C1' C5' 1.396(13) . ?
C1' C2' 1.407(15) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.402(14) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.425(14) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.458(13) . ?
C4' H4' 0.9300 . ?
C5' H5' 0.9300 . ?
C6 C7 1.418(4) . ?
C6 C10 1.420(4) . ?
C6 H35 0.9300 . ?
C7 C8 1.426(4) . ?
C7 C17 1.514(3) . ?
C8 C9 1.423(4) . ?
C8 C11 1.463(4) . ?
C9 C10 1.416(4) . ?
C9 H7 0.9300 . ?
C10 H6 0.9300 . ?
C11 C12 1.386(4) . ?
C11 C16 1.408(4) . ?
C12 C13 1.391(4) . ?
C12 H34 0.9300 . ?
C13 C14 1.396(4) . ?
C13 C30 1.509(4) . ?
C14 C15 1.384(4) . ?
C14 H30 0.9300 . ?
C15 C16 1.381(4) . ?
C15 H29 0.9300 . ?
C16 C17 1.523(3) . ?
C17 H28 0.9800 . ?
C18 C19 1.450(5) . ?
C18 C23 1.497(5) . ?
C18 H16 0.9800 . ?
C19 C20 1.547(6) . ?
C19 H14 0.9700 . ?
C19 H15 0.9700 . ?
C20 C21 1.470(6) . ?
C20 H8 0.9700 . ?
C20 H9 0.9700 . ?
C21 C22 1.408(7) . ?
C21 H10 0.9300 . ?
C22 C23 1.526(6) . ?
C22 H11 0.9300 . ?
C23 H12 0.9700 . ?
C23 H13 0.9700 . ?
C24 C29 1.527(4) . ?
C24 C25 1.530(4) . ?
C24 H27 0.9800 . ?
C25 C26 1.525(4) . ?
C25 H25 0.9700 . ?
C25 H26 0.9700 . ?
C26 C27 1.506(5) . ?
C26 H24 0.9700 . ?
C26 H23 0.9700 . ?
C27 C28 1.507(5) . ?
C27 H21 0.9700 . ?
C27 H22 0.9700 . ?
C28 C29 1.526(4) . ?
C28 H20 0.9700 . ?
C28 H19 0.9700 . ?
C29 H17 0.9700 . ?
C29 H18 0.9700 . ?
C30 H31 0.9600 . ?
C30 H32 0.9600 . ?
C30 H33 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
C1 Fe1 C5 39.8(2) . . ?
C1 Fe1 C10 167.9(2) . . ?
C5 Fe1 C10 129.8(2) . . ?
C1 Fe1 C7 109.9(2) . . ?
C5 Fe1 C7 119.9(2) . . ?
C10 Fe1 C7 68.13(10) . . ?
C1 Fe1 C9 150.9(2) . . ?
C5 Fe1 C9 166.4(2) . . ?
C10 Fe1 C9 40.70(12) . . ?
C7 Fe1 C9 68.80(10) . . ?
C10 Fe1 C3' 113.8(3) . . ?
C7 Fe1 C3' 175.0(4) . . ?
C9 Fe1 C3' 115.8(4) . . ?
C1 Fe1 C8 118.76(19) . . ?
C5 Fe1 C8 152.5(2) . . ?
C10 Fe1 C8 68.16(11) . . ?
C7 Fe1 C8 40.87(10) . . ?
C9 Fe1 C8 40.78(10) . . ?
C3' Fe1 C8 144.0(4) . . ?
C1 Fe1 C6 130.0(2) . . ?
C5 Fe1 C6 109.92(19) . . ?
C10 Fe1 C6 40.77(12) . . ?
C7 Fe1 C6 40.62(10) . . ?
C9 Fe1 C6 69.05(12) . . ?
C3' Fe1 C6 137.8(4) . . ?
C8 Fe1 C6 68.71(10) . . ?
C10 Fe1 C2' 142.9(4) . . ?
C7 Fe1 C2' 140.7(3) . . ?
C9 Fe1 C2' 116.5(3) . . ?
C3' Fe1 C2' 40.1(4) . . ?
C8 Fe1 C2' 115.8(3) . . ?
C6 Fe1 C2' 174.4(3) . . ?
C1 Fe1 C3 66.2(3) . . ?
C5 Fe1 C3 68.5(3) . . ?
C10 Fe1 C3 119.2(2) . . ?
C7 Fe1 C3 163.2(2) . . ?
C9 Fe1 C3 106.2(2) . . ?
C8 Fe1 C3 125.1(2) . . ?
C6 Fe1 C3 154.3(2) . . ?
C1 Fe1 C4 67.9(2) . . ?
C5 Fe1 C4 42.0(2) . . ?
C10 Fe1 C4 108.5(2) . . ?
C7 Fe1 C4 154.9(3) . . ?
C9 Fe1 C4 125.9(2) . . ?
C8 Fe1 C4 163.1(3) . . ?
C6 Fe1 C4 120.4(2) . . ?
C3 Fe1 C4 40.8(2) . . ?
C1 Fe1 C2 40.6(3) . . ?
C5 Fe1 C2 69.5(3) . . ?
C10 Fe1 C2 150.5(2) . . ?
C7 Fe1 C2 126.07(19) . . ?
C9 Fe1 C2 115.1(2) . . ?
C8 Fe1 C2 104.68(19) . . ?
C6 Fe1 C2 165.4(2) . . ?
C3 Fe1 C2 40.1(2) . . ?
C4 Fe1 C2 69.7(2) . . ?
O1 P1 C18 109.26(14) . . ?
O1 P1 C24 112.32(12) . . ?
C18 P1 C24 107.97(14) . . ?
O1 P1 C17 110.33(12) . . ?
C18 P1 C17 111.53(15) . . ?
C24 P1 C17 105.39(12) . . ?
C5 C1 C2 112.7(6) . . ?
C5 C1 Fe1 70.1(4) . . ?
C2 C1 Fe1 70.7(4) . . ?
C5 C1 H1 123.7 . . ?
C2 C1 H1 123.7 . . ?
Fe1 C1 H1 127.2 . . ?
C3 C2 C1 104.2(6) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 68.7(4) . . ?
C3 C2 H2 127.9 . . ?
C1 C2 H2 127.9 . . ?
Fe1 C2 H2 125.1 . . ?
C2 C3 C4 111.4(6) . . ?
C2 C3 Fe1 70.0(3) . . ?
C4 C3 Fe1 69.6(3) . . ?
C2 C3 H3 124.3 . . ?
C4 C3 H3 124.3 . . ?
Fe1 C3 H3 127.8 . . ?
C3 C4 C5 105.1(6) . . ?
C3 C4 Fe1 69.6(3) . . ?
C5 C4 Fe1 68.1(3) . . ?
C3 C4 H4 127.5 . . ?
C5 C4 H4 127.5 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 106.5(6) . . ?
C1 C5 Fe1 70.0(3) . . ?
C4 C5 Fe1 69.9(3) . . ?
C1 C5 H5 126.7 . . ?
C4 C5 H5 126.7 . . ?
Fe1 C5 H5 125.0 . . ?
C5' C1' C2' 100.7(11) . . ?
C5' C1' Fe1 69.4(6) . . ?
C2' C1' Fe1 68.7(7) . . ?
C5' C1' H1' 129.7 . . ?
C2' C1' H1' 129.7 . . ?
Fe1 C1' H1' 124.0 . . ?
C3' C2' C1' 115.4(11) . . ?
C3' C2' Fe1 69.7(6) . . ?
C1' C2' Fe1 71.5(7) . . ?
C3' C2' H2' 122.3 . . ?
C1' C2' H2' 122.3 . . ?
Fe1 C2' H2' 128.4 . . ?
C2' C3' C4' 105.5(10) . . ?
C2' C3' Fe1 70.2(6) . . ?
C4' C3' Fe1 71.3(6) . . ?
C2' C3' H3' 127.2 . . ?
C4' C3' H3' 127.2 . . ?
Fe1 C3' H3' 123.0 . . ?
C3' C4' C5' 104.1(10) . . ?
C3' C4' Fe1 68.3(5) . . ?
C5' C4' Fe1 68.7(6) . . ?
C3' C4' H4' 127.9 . . ?
C5' C4' H4' 127.9 . . ?
Fe1 C4' H4' 126.6 . . ?
C1' C5' C4' 113.9(12) . . ?
C1' C5' Fe1 71.2(7) . . ?
C4' C5' Fe1 70.1(6) . . ?
C1' C5' H5' 123.0 . . ?
C4' C5' H5' 123.0 . . ?
Fe1 C5' H5' 127.4 . . ?
C7 C6 C10 106.9(2) . . ?
C7 C6 Fe1 69.39(14) . . ?
C10 C6 Fe1 69.04(16) . . ?
C7 C6 H35 126.6 . . ?
C10 C6 H35 126.6 . . ?
Fe1 C6 H35 126.6 . . ?
C6 C7 C8 108.6(2) . . ?
C6 C7 C17 141.3(2) . . ?
C8 C7 C17 110.1(2) . . ?
C6 C7 Fe1 69.99(14) . . ?
C8 C7 Fe1 69.82(13) . . ?
C17 C7 Fe1 127.00(18) . . ?
C9 C8 C7 107.9(2) . . ?
C9 C8 C11 143.1(2) . . ?
C7 C8 C11 109.0(2) . . ?
C9 C8 Fe1 69.40(14) . . ?
C7 C8 Fe1 69.30(14) . . ?
C11 C8 Fe1 123.61(17) . . ?
C10 C9 C8 107.1(2) . . ?
C10 C9 Fe1 69.31(16) . . ?
C8 C9 Fe1 69.82(14) . . ?
C10 C9 H7 126.4 . . ?
C8 C9 H7 126.4 . . ?
Fe1 C9 H7 126.0 . . ?
C9 C10 C6 109.5(2) . . ?
C9 C10 Fe1 69.99(16) . . ?
C6 C10 Fe1 70.19(16) . . ?
C9 C10 H6 125.3 . . ?
C6 C10 H6 125.3 . . ?
Fe1 C10 H6 126.2 . . ?
C12 C11 C16 120.2(2) . . ?
C12 C11 C8 132.2(2) . . ?
C16 C11 C8 107.7(2) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H34 119.9 . . ?
C13 C12 H34 119.9 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 C30 120.6(3) . . ?
C14 C13 C30 120.5(3) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H30 119.3 . . ?
C13 C14 H30 119.3 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H29 120.3 . . ?
C14 C15 H29 120.3 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 C17 128.8(2) . . ?
C11 C16 C17 111.4(2) . . ?
C7 C17 C16 101.62(19) . . ?
C7 C17 P1 113.73(17) . . ?
C16 C17 P1 112.57(17) . . ?
C7 C17 H28 109.6 . . ?
C16 C17 H28 109.6 . . ?
P1 C17 H28 109.6 . . ?
C19 C18 C23 114.9(3) . . ?
C19 C18 P1 120.1(2) . . ?
C23 C18 P1 114.3(2) . . ?
C19 C18 H16 101.0 . . ?
C23 C18 H16 101.0 . . ?
P1 C18 H16 101.0 . . ?
C18 C19 C20 112.2(3) . . ?
C18 C19 H14 109.2 . . ?
C20 C19 H14 109.2 . . ?
C18 C19 H15 109.2 . . ?
C20 C19 H15 109.2 . . ?
H14 C19 H15 107.9 . . ?
C21 C20 C19 115.3(4) . . ?
C21 C20 H8 108.4 . . ?
C19 C20 H8 108.4 . . ?
C21 C20 H9 108.4 . . ?
C19 C20 H9 108.4 . . ?
H8 C20 H9 107.5 . . ?
C22 C21 C20 115.8(4) . . ?
C22 C21 H10 122.1 . . ?
C20 C21 H10 122.1 . . ?
C21 C22 C23 116.1(4) . . ?
C21 C22 H11 121.9 . . ?
C23 C22 H11 121.9 . . ?
C18 C23 C22 111.2(3) . . ?
C18 C23 H12 109.4 . . ?
C22 C23 H12 109.4 . . ?
C18 C23 H13 109.4 . . ?
C22 C23 H13 109.4 . . ?
H12 C23 H13 108.0 . . ?
C29 C24 C25 110.4(2) . . ?
C29 C24 P1 109.6(2) . . ?
C25 C24 P1 112.45(19) . . ?
C29 C24 H27 108.1 . . ?
C25 C24 H27 108.1 . . ?
P1 C24 H27 108.1 . . ?
C26 C25 C24 111.4(3) . . ?
C26 C25 H25 109.3 . . ?
C24 C25 H25 109.3 . . ?
C26 C25 H26 109.3 . . ?
C24 C25 H26 109.3 . . ?
H25 C25 H26 108.0 . . ?
C27 C26 C25 111.8(3) . . ?
C27 C26 H24 109.3 . . ?
C25 C26 H24 109.3 . . ?
C27 C26 H23 109.3 . . ?
C25 C26 H23 109.3 . . ?
H24 C26 H23 107.9 . . ?
C26 C27 C28 111.2(3) . . ?
C26 C27 H21 109.4 . . ?
C28 C27 H21 109.4 . . ?
C26 C27 H22 109.4 . . ?
C28 C27 H22 109.4 . . ?
H21 C27 H22 108.0 . . ?
C27 C28 C29 111.3(3) . . ?
C27 C28 H20 109.4 . . ?
C29 C28 H20 109.4 . . ?
C27 C28 H19 109.4 . . ?
C29 C28 H19 109.4 . . ?
H20 C28 H19 108.0 . . ?
C28 C29 C24 111.6(3) . . ?
C28 C29 H17 109.3 . . ?
C24 C29 H17 109.3 . . ?
C28 C29 H18 109.3 . . ?
C24 C29 H18 109.3 . . ?
H17 C29 H18 108.0 . . ?
C13 C30 H31 109.5 . . ?
C13 C30 H32 109.5 . . ?
H31 C30 H32 109.5 . . ?
C13 C30 H33 109.5 . . ?
H31 C30 H33 109.5 . . ?
H32 C30 H33 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
C5 C1 C2 C3 3.8(6) . . . . ?
Fe1 C1 C2 C3 61.4(4) . . . . ?
C5 C1 C2 Fe1 -57.6(4) . . . . ?
C1 C2 C3 C4 -3.3(6) . . . . ?
Fe1 C2 C3 C4 57.2(4) . . . . ?
C1 C2 C3 Fe1 -60.6(4) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
Fe1 C3 C4 C5 59.2(3) . . . . ?
C2 C3 C4 Fe1 -57.5(4) . . . . ?
C2 C1 C5 C4 -2.8(6) . . . . ?
Fe1 C1 C5 C4 -60.7(3) . . . . ?
C2 C1 C5 Fe1 57.9(4) . . . . ?
C3 C4 C5 C1 0.6(5) . . . . ?
Fe1 C4 C5 C1 60.8(4) . . . . ?
C3 C4 C5 Fe1 -60.2(3) . . . . ?
C5' C1' C2' C3' -7.1(12) . . . . ?
Fe1 C1' C2' C3' 55.7(8) . . . . ?
C5' C1' C2' Fe1 -62.8(6) . . . . ?
C1' C2' C3' C4' 6.4(12) . . . . ?
Fe1 C2' C3' C4' 63.0(6) . . . . ?
C1' C2' C3' Fe1 -56.6(9) . . . . ?
C2' C3' C4' C5' -2.5(10) . . . . ?
Fe1 C3' C4' C5' 59.8(6) . . . . ?
C2' C3' C4' Fe1 -62.3(6) . . . . ?
C2' C1' C5' C4' 5.2(11) . . . . ?
Fe1 C1' C5' C4' -57.0(7) . . . . ?
C2' C1' C5' Fe1 62.3(7) . . . . ?
C3' C4' C5' C1' -1.8(10) . . . . ?
Fe1 C4' C5' C1' 57.7(7) . . . . ?
C3' C4' C5' Fe1 -59.5(6) . . . . ?
C10 C6 C7 C8 -0.3(3) . . . . ?
Fe1 C6 C7 C8 -59.36(17) . . . . ?
C10 C6 C7 C17 -176.2(3) . . . . ?
Fe1 C6 C7 C17 124.7(3) . . . . ?
C10 C6 C7 Fe1 59.11(18) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C17 C7 C8 C9 177.9(2) . . . . ?
Fe1 C7 C8 C9 -58.83(17) . . . . ?
C6 C7 C8 C11 179.2(2) . . . . ?
C17 C7 C8 C11 -3.5(3) . . . . ?
Fe1 C7 C8 C11 119.73(19) . . . . ?
C6 C7 C8 Fe1 59.46(17) . . . . ?
C17 C7 C8 Fe1 -123.25(19) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C11 C8 C9 C10 -178.5(3) . . . . ?
Fe1 C8 C9 C10 -59.53(18) . . . . ?
C7 C8 C9 Fe1 58.77(17) . . . . ?
C11 C8 C9 Fe1 -119.0(4) . . . . ?
C8 C9 C10 C6 0.6(3) . . . . ?
Fe1 C9 C10 C6 -59.24(19) . . . . ?
C8 C9 C10 Fe1 59.85(18) . . . . ?
C7 C6 C10 C9 -0.2(3) . . . . ?
Fe1 C6 C10 C9 59.11(19) . . . . ?
C7 C6 C10 Fe1 -59.34(17) . . . . ?
C9 C8 C11 C12 -1.3(5) . . . . ?
C7 C8 C11 C12 -179.1(3) . . . . ?
Fe1 C8 C11 C12 -101.8(3) . . . . ?
C9 C8 C11 C16 178.1(3) . . . . ?
C7 C8 C11 C16 0.4(3) . . . . ?
Fe1 C8 C11 C16 77.7(2) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
C8 C11 C12 C13 178.3(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C30 -179.9(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C30 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C11 -1.5(4) . . . . ?
C14 C15 C16 C17 178.0(3) . . . . ?
C12 C11 C16 C15 2.0(4) . . . . ?
C8 C11 C16 C15 -177.5(2) . . . . ?
C12 C11 C16 C17 -177.6(2) . . . . ?
C8 C11 C16 C17 2.8(3) . . . . ?
C6 C7 C17 C16 -179.2(3) . . . . ?
C8 C7 C17 C16 4.9(3) . . . . ?
Fe1 C7 C17 C16 -74.5(2) . . . . ?
C6 C7 C17 P1 59.5(4) . . . . ?
C8 C7 C17 P1 -116.3(2) . . . . ?
Fe1 C7 C17 P1 164.30(14) . . . . ?
C15 C16 C17 C7 175.7(3) . . . . ?
C11 C16 C17 C7 -4.7(3) . . . . ?
C15 C16 C17 P1 -62.2(3) . . . . ?
C11 C16 C17 P1 117.3(2) . . . . ?
O1 P1 C17 C7 176.46(18) . . . . ?
C18 P1 C17 C7 54.8(2) . . . . ?
C24 P1 C17 C7 -62.1(2) . . . . ?
O1 P1 C17 C16 61.6(2) . . . . ?
C18 P1 C17 C16 -60.1(2) . . . . ?
C24 P1 C17 C16 -176.97(18) . . . . ?
O1 P1 C18 C19 170.0(3) . . . . ?
C24 P1 C18 C19 47.6(4) . . . . ?
C17 P1 C18 C19 -67.7(4) . . . . ?
O1 P1 C18 C23 -47.1(3) . . . . ?
C24 P1 C18 C23 -169.6(3) . . . . ?
C17 P1 C18 C23 75.1(3) . . . . ?
C23 C18 C19 C20 48.2(6) . . . . ?
P1 C18 C19 C20 -169.2(4) . . . . ?
C18 C19 C20 C21 -42.8(7) . . . . ?
C19 C20 C21 C22 41.2(9) . . . . ?
C20 C21 C22 C23 -44.0(9) . . . . ?
C19 C18 C23 C22 -50.0(6) . . . . ?
P1 C18 C23 C22 165.2(4) . . . . ?
C21 C22 C23 C18 47.3(8) . . . . ?
O1 P1 C24 C29 -49.4(2) . . . . ?
C18 P1 C24 C29 71.2(2) . . . . ?
C17 P1 C24 C29 -169.5(2) . . . . ?
O1 P1 C24 C25 73.8(2) . . . . ?
C18 P1 C24 C25 -165.7(2) . . . . ?
C17 P1 C24 C25 -46.4(2) . . . . ?
C29 C24 C25 C26 -54.2(3) . . . . ?
P1 C24 C25 C26 -176.9(2) . . . . ?
C24 C25 C26 C27 55.2(4) . . . . ?
C25 C26 C27 C28 -55.9(4) . . . . ?
C26 C27 C28 C29 56.0(4) . . . . ?
C27 C28 C29 C24 -55.9(4) . . . . ?
C25 C24 C29 C28 54.7(4) . . . . ?
P1 C24 C29 C28 179.1(2) . . . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_lishouting20190927_0m
_database_code_depnum_ccdc_archive 'CCDC 2095838'
loop_
_audit_author_name
_audit_author_address
'Zeli Song'
;School of Chemistry and Chemical Engineering,Inner Mongolia University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17  H14  Fe1'
_chemical_formula_sum            'C17 H14 Fe'
_chemical_formula_weight         274.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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'

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

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

_cell_length_a                   7.700(2)
_cell_length_b                   10.814(3)
_cell_length_c                   29.940(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2493.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.185
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13144
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             3899
_reflns_number_gt                3579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.570
_reflns_Friedel_fraction_max     0.762
_reflns_Friedel_fraction_full    0.762

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+0.4100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3899
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.12054(9) 0.00571(6) 0.91922(3) 0.0387(2) Uani 1 1 d . . . . .
Fe2 Fe 0.75424(9) 0.13711(6) 0.75122(2) 0.0403(2) Uani 1 1 d . . . . .
C3 C 0.2702(8) 0.1244(5) 0.8840(2) 0.0597(16) Uani 1 1 d . . . . .
H3 H 0.254809 0.146223 0.853495 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2507(7) 0.1258(4) 0.9599(2) 0.0439(12) Uani 1 1 d . . . . .
C6 C 0.2400(7) 0.1278(4) 1.00885(19) 0.0435(12) Uani 1 1 d . . . . .
C23 C 0.5490(7) 0.0833(5) 0.7123(2) 0.0448(13) Uani 1 1 d . . . . .
C24 C 0.4940(8) 0.1138(6) 0.7560(2) 0.0550(16) Uani 1 1 d . . . . .
H24 H 0.413649 0.176528 0.764157 0.066 Uiso 1 1 calc R U . . .
C14 C -0.0586(8) -0.0710(5) 0.8776(2) 0.0543(15) Uani 1 1 d . . . . .
H14 H -0.068930 -0.057095 0.846378 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8480(10) 0.2964(6) 0.7252(2) 0.0637(19) Uani 1 1 d . . . . .
H21 H 0.797912 0.341043 0.701114 0.076 Uiso 1 1 calc R U . . .
C27 C 0.6728(7) -0.0125(5) 0.7151(2) 0.0472(13) Uani 1 1 d . . . . .
C17 C -0.0907(8) -0.0518(6) 0.9528(2) 0.0555(16) Uani 1 1 d . . . . .
H17 H -0.126246 -0.022944 0.981340 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5834(9) 0.0313(7) 0.7855(2) 0.0639(18) Uani 1 1 d . . . . .
H25 H 0.569941 0.028721 0.817057 0.077 Uiso 1 1 calc R U . . .
C20 C 0.8101(10) 0.3138(6) 0.7707(2) 0.0645(19) Uani 1 1 d . . . . .
H20 H 0.730396 0.372155 0.782598 0.077 Uiso 1 1 calc R U . . .
C29 C 0.6391(7) 0.0433(5) 0.64021(18) 0.0431(13) Uani 1 1 d . . . . .
C19 C 0.9107(10) 0.2301(7) 0.7953(2) 0.0659(18) Uani 1 1 d . . . . .
H19 H 0.911890 0.221731 0.826902 0.079 Uiso 1 1 calc R U . . .
C1 C 0.3619(7) 0.0275(5) 0.9473(2) 0.0424(13) Uani 1 1 d . . . . .
C33 C 0.4274(8) 0.2076(5) 0.6450(2) 0.0490(14) Uani 1 1 d . . . . .
H33 H 0.352146 0.258499 0.662108 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0403(8) -0.1640(5) 0.8977(2) 0.0554(16) Uani 1 1 d . . . . .
H15 H 0.108294 -0.224188 0.882579 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9706(9) 0.2031(7) 0.7213(2) 0.0649(19) Uani 1 1 d . . . . .
H22 H 1.019550 0.173175 0.694269 0.078 Uiso 1 1 calc R U . . .
C7 C 0.1498(8) 0.2023(5) 1.0382(3) 0.0599(17) Uani 1 1 d . . . . .
H7 H 0.078109 0.267156 1.027334 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1927(8) 0.1863(5) 0.9212(3) 0.0589(17) Uani 1 1 d . . . . .
H4 H 0.116426 0.255261 0.919963 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2701(9) 0.0882(6) 1.0993(2) 0.0638(18) Uani 1 1 d . . . . .
H9 H 0.279362 0.076338 1.130685 0.077 Uiso 1 1 calc R U . . .
C13 C -0.1404(7) -0.0015(6) 0.9114(2) 0.0566(15) Uani 1 1 d . . . . .
H13 H -0.215550 0.067109 0.906945 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4353(9) 0.2201(6) 0.5991(2) 0.0595(17) Uani 1 1 d . . . . .
H32 H 0.364658 0.280016 0.584642 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5301(7) 0.1205(4) 0.66537(18) 0.0394(12) Uani 1 1 d . . . . .
C31 C 0.5443(9) 0.1468(6) 0.5740(2) 0.0608(17) Uani 1 1 d . . . . .
H31 H 0.550012 0.157590 0.542573 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1650(9) 0.1814(6) 1.0830(3) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.102185 0.231946 1.103299 0.083 Uiso 1 1 calc R U . . .
C16 C 0.0212(8) -0.1527(5) 0.9445(2) 0.0514(15) Uani 1 1 d . . . . .
H16 H 0.074162 -0.203758 0.966462 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3466(7) 0.0324(5) 1.0251(2) 0.0442(13) Uani 1 1 d . . . . .
C28 C 0.7344(9) -0.0490(5) 0.66916(19) 0.0557(16) Uani 1 1 d . . . . .
H28A H 0.700904 -0.134999 0.661822 0.067 Uiso 1 1 calc R U . . .
H28B H 0.861882 -0.040026 0.666258 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6462(9) 0.0570(6) 0.5945(2) 0.0565(16) Uani 1 1 d . . . . .
H30 H 0.719979 0.005532 0.577185 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6935(9) -0.0448(6) 0.7606(2) 0.0592(17) Uani 1 1 d . . . . .
H26 H 0.768495 -0.106854 0.772090 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3617(8) 0.0122(6) 1.0708(2) 0.0540(15) Uani 1 1 d . . . . .
H10 H 0.433149 -0.052307 1.082039 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4320(7) -0.0375(5) 0.9875(2) 0.0477(14) Uani 1 1 d . . . . .
H12A H 0.560134 -0.031082 0.989002 0.057 Uiso 1 1 calc R U . . .
H12B H 0.398242 -0.125865 0.987670 0.057 Uiso 1 1 calc R U . . .
C18 C 1.0096(8) 0.1606(7) 0.7647(3) 0.0645(19) Uani 1 1 d . . . . .
H18 H 1.088701 0.096308 0.772049 0.077 Uiso 1 1 calc R U . . .
C2 C 0.3731(8) 0.0259(6) 0.8998(2) 0.0519(15) Uani 1 1 d . . . . .
H2 H 0.437580 -0.030839 0.882134 0.062 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 C17 2.011(6) . ?
Fe1 C3 2.022(6) . ?
Fe1 C16 2.023(5) . ?
Fe1 C13 2.024(6) . ?
Fe1 C4 2.031(5) . ?
Fe1 C14 2.036(6) . ?
Fe1 C15 2.041(6) . ?
Fe1 C2 2.041(6) . ?
Fe1 C5 2.043(5) . ?
Fe1 C1 2.053(5) . ?
Fe2 C22 2.021(6) . ?
Fe2 C18 2.023(6) . ?
Fe2 C21 2.023(6) . ?
Fe2 C25 2.024(6) . ?
Fe2 C24 2.025(6) . ?
Fe2 C26 2.041(6) . ?
Fe2 C20 2.044(6) . ?
Fe2 C27 2.044(5) . ?
Fe2 C23 2.048(6) . ?
Fe2 C19 2.051(6) . ?
C3 C2 1.410(8) . ?
C3 C4 1.430(10) . ?
C3 H3 0.9500 . ?
C5 C4 1.404(8) . ?
C5 C1 1.416(7) . ?
C5 C6 1.468(9) . ?
C6 C7 1.378(8) . ?
C6 C11 1.406(7) . ?
C23 C27 1.410(8) . ?
C23 C24 1.414(9) . ?
C23 C34 1.469(8) . ?
C24 C25 1.432(9) . ?
C24 H24 0.9500 . ?
C14 C15 1.397(9) . ?
C14 C13 1.409(9) . ?
C14 H14 0.9500 . ?
C21 C22 1.386(10) . ?
C21 C20 1.405(10) . ?
C21 H21 0.9500 . ?
C27 C26 1.416(9) . ?
C27 C28 1.508(8) . ?
C17 C13 1.408(9) . ?
C17 C16 1.412(9) . ?
C17 H17 0.9500 . ?
C25 C26 1.398(10) . ?
C25 H25 0.9500 . ?
C20 C19 1.402(10) . ?
C20 H20 0.9500 . ?
C29 C30 1.376(8) . ?
C29 C34 1.403(7) . ?
C29 C28 1.512(8) . ?
C19 C18 1.408(10) . ?
C19 H19 0.9500 . ?
C1 C2 1.425(9) . ?
C1 C12 1.494(8) . ?
C33 C34 1.374(8) . ?
C33 C32 1.381(9) . ?
C33 H33 0.9500 . ?
C15 C16 1.415(9) . ?
C15 H15 0.9500 . ?
C22 C18 1.411(10) . ?
C22 H22 0.9500 . ?
C7 C8 1.366(11) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.381(9) . ?
C9 C8 1.382(10) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C32 C31 1.377(10) . ?
C32 H32 0.9500 . ?
C31 C30 1.391(10) . ?
C31 H31 0.9500 . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C11 C10 1.390(9) . ?
C11 C12 1.508(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30 0.9500 . ?
C26 H26 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18 0.9500 . ?
C2 H2 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
C17 Fe1 C3 156.7(3) . . ?
C17 Fe1 C16 41.0(3) . . ?
C3 Fe1 C16 161.5(3) . . ?
C17 Fe1 C13 40.8(3) . . ?
C3 Fe1 C13 121.9(3) . . ?
C16 Fe1 C13 68.6(3) . . ?
C17 Fe1 C4 120.3(3) . . ?
C3 Fe1 C4 41.3(3) . . ?
C16 Fe1 C4 155.0(3) . . ?
C13 Fe1 C4 108.2(3) . . ?
C17 Fe1 C14 68.4(3) . . ?
C3 Fe1 C14 109.0(3) . . ?
C16 Fe1 C14 68.2(3) . . ?
C13 Fe1 C14 40.6(3) . . ?
C4 Fe1 C14 126.5(2) . . ?
C17 Fe1 C15 68.6(3) . . ?
C3 Fe1 C15 125.3(3) . . ?
C16 Fe1 C15 40.8(2) . . ?
C13 Fe1 C15 68.2(3) . . ?
C4 Fe1 C15 163.0(3) . . ?
C14 Fe1 C15 40.1(3) . . ?
C17 Fe1 C2 161.1(3) . . ?
C3 Fe1 C2 40.6(2) . . ?
C16 Fe1 C2 123.9(3) . . ?
C13 Fe1 C2 156.4(3) . . ?
C4 Fe1 C2 69.2(3) . . ?
C14 Fe1 C2 121.0(3) . . ?
C15 Fe1 C2 107.1(3) . . ?
C17 Fe1 C5 107.2(3) . . ?
C3 Fe1 C5 68.2(3) . . ?
C16 Fe1 C5 120.0(2) . . ?
C13 Fe1 C5 125.5(3) . . ?
C4 Fe1 C5 40.3(2) . . ?
C14 Fe1 C5 163.0(2) . . ?
C15 Fe1 C5 155.3(2) . . ?
C2 Fe1 C5 68.6(3) . . ?
C17 Fe1 C1 124.3(3) . . ?
C3 Fe1 C1 68.0(3) . . ?
C16 Fe1 C1 106.6(2) . . ?
C13 Fe1 C1 161.9(3) . . ?
C4 Fe1 C1 68.3(2) . . ?
C14 Fe1 C1 155.6(2) . . ?
C15 Fe1 C1 120.4(2) . . ?
C2 Fe1 C1 40.7(2) . . ?
C5 Fe1 C1 40.4(2) . . ?
C22 Fe2 C18 40.8(3) . . ?
C22 Fe2 C21 40.1(3) . . ?
C18 Fe2 C21 67.9(3) . . ?
C22 Fe2 C25 163.8(3) . . ?
C18 Fe2 C25 127.0(3) . . ?
C21 Fe2 C25 155.3(3) . . ?
C22 Fe2 C24 153.0(3) . . ?
C18 Fe2 C24 164.4(3) . . ?
C21 Fe2 C24 119.1(3) . . ?
C25 Fe2 C24 41.4(3) . . ?
C22 Fe2 C26 126.2(3) . . ?
C18 Fe2 C26 108.4(3) . . ?
C21 Fe2 C26 162.7(3) . . ?
C25 Fe2 C26 40.2(3) . . ?
C24 Fe2 C26 69.1(3) . . ?
C22 Fe2 C20 67.8(3) . . ?
C18 Fe2 C20 67.7(3) . . ?
C21 Fe2 C20 40.4(3) . . ?
C25 Fe2 C20 121.4(3) . . ?
C24 Fe2 C20 107.7(3) . . ?
C26 Fe2 C20 155.5(3) . . ?
C22 Fe2 C27 107.3(3) . . ?
C18 Fe2 C27 120.2(3) . . ?
C21 Fe2 C27 125.4(3) . . ?
C25 Fe2 C27 67.8(3) . . ?
C24 Fe2 C27 68.6(3) . . ?
C26 Fe2 C27 40.5(3) . . ?
C20 Fe2 C27 162.8(3) . . ?
C22 Fe2 C23 119.0(3) . . ?
C18 Fe2 C23 154.1(3) . . ?
C21 Fe2 C23 107.3(3) . . ?
C25 Fe2 C23 68.1(3) . . ?
C24 Fe2 C23 40.6(3) . . ?
C26 Fe2 C23 68.1(2) . . ?
C20 Fe2 C23 126.2(3) . . ?
C27 Fe2 C23 40.3(2) . . ?
C22 Fe2 C19 68.2(3) . . ?
C18 Fe2 C19 40.4(3) . . ?
C21 Fe2 C19 67.7(3) . . ?
C25 Fe2 C19 109.4(3) . . ?
C24 Fe2 C19 126.7(3) . . ?
C26 Fe2 C19 121.2(3) . . ?
C20 Fe2 C19 40.0(3) . . ?
C27 Fe2 C19 155.3(3) . . ?
C23 Fe2 C19 163.5(3) . . ?
C2 C3 C4 109.1(6) . . ?
C2 C3 Fe1 70.4(3) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe1 C3 H3 126.0 . . ?
C4 C5 C1 108.8(6) . . ?
C4 C5 C6 143.0(5) . . ?
C1 C5 C6 108.2(5) . . ?
C4 C5 Fe1 69.4(3) . . ?
C1 C5 Fe1 70.2(3) . . ?
C6 C5 Fe1 125.3(4) . . ?
C7 C6 C11 120.2(6) . . ?
C7 C6 C5 132.3(5) . . ?
C11 C6 C5 107.6(5) . . ?
C27 C23 C24 108.6(6) . . ?
C27 C23 C34 108.9(5) . . ?
C24 C23 C34 142.4(6) . . ?
C27 C23 Fe2 69.7(3) . . ?
C24 C23 Fe2 68.8(3) . . ?
C34 C23 Fe2 122.9(4) . . ?
C23 C24 C25 106.4(6) . . ?
C23 C24 Fe2 70.6(3) . . ?
C25 C24 Fe2 69.2(3) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
Fe2 C24 H24 125.0 . . ?
C15 C14 C13 108.6(6) . . ?
C15 C14 Fe1 70.2(4) . . ?
C13 C14 Fe1 69.3(3) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe1 C14 H14 126.5 . . ?
C22 C21 C20 108.7(7) . . ?
C22 C21 Fe2 69.9(4) . . ?
C20 C21 Fe2 70.6(4) . . ?
C22 C21 H21 125.6 . . ?
C20 C21 H21 125.6 . . ?
Fe2 C21 H21 125.5 . . ?
C23 C27 C26 108.3(6) . . ?
C23 C27 C28 110.6(5) . . ?
C26 C27 C28 141.1(6) . . ?
C23 C27 Fe2 70.0(3) . . ?
C26 C27 Fe2 69.6(4) . . ?
C28 C27 Fe2 126.4(4) . . ?
C13 C17 C16 108.1(6) . . ?
C13 C17 Fe1 70.1(3) . . ?
C16 C17 Fe1 70.0(3) . . ?
C13 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 125.5 . . ?
C26 C25 C24 109.2(6) . . ?
C26 C25 Fe2 70.6(4) . . ?
C24 C25 Fe2 69.3(3) . . ?
C26 C25 H25 125.4 . . ?
C24 C25 H25 125.4 . . ?
Fe2 C25 H25 126.3 . . ?
C19 C20 C21 108.0(6) . . ?
C19 C20 Fe2 70.2(4) . . ?
C21 C20 Fe2 69.0(4) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe2 C20 H20 126.3 . . ?
C30 C29 C34 119.6(5) . . ?
C30 C29 C28 128.4(5) . . ?
C34 C29 C28 112.1(5) . . ?
C20 C19 C18 107.5(6) . . ?
C20 C19 Fe2 69.7(4) . . ?
C18 C19 Fe2 68.7(4) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
Fe2 C19 H19 126.9 . . ?
C5 C1 C2 108.2(5) . . ?
C5 C1 C12 110.9(5) . . ?
C2 C1 C12 140.9(5) . . ?
C5 C1 Fe1 69.4(3) . . ?
C2 C1 Fe1 69.2(4) . . ?
C12 C1 Fe1 127.0(4) . . ?
C34 C33 C32 119.0(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C14 C15 C16 107.9(6) . . ?
C14 C15 Fe1 69.8(3) . . ?
C16 C15 Fe1 68.9(3) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe1 C15 H15 126.8 . . ?
C21 C22 C18 107.7(7) . . ?
C21 C22 Fe2 70.0(4) . . ?
C18 C22 Fe2 69.6(4) . . ?
C21 C22 H22 126.1 . . ?
C18 C22 H22 126.1 . . ?
Fe2 C22 H22 125.8 . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C5 C4 C3 107.0(5) . . ?
C5 C4 Fe1 70.3(3) . . ?
C3 C4 Fe1 69.0(3) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Fe1 C4 H4 125.8 . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C17 C13 C14 107.7(6) . . ?
C17 C13 Fe1 69.1(3) . . ?
C14 C13 Fe1 70.1(3) . . ?
C17 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
Fe1 C13 H13 126.2 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C33 C34 C29 120.9(5) . . ?
C33 C34 C23 132.1(5) . . ?
C29 C34 C23 107.0(5) . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C17 C16 C15 107.7(6) . . ?
C17 C16 Fe1 69.0(3) . . ?
C15 C16 Fe1 70.3(3) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
Fe1 C16 H16 126.1 . . ?
C10 C11 C6 120.3(5) . . ?
C10 C11 C12 128.3(5) . . ?
C6 C11 C12 111.4(5) . . ?
C27 C28 C29 101.4(4) . . ?
C27 C28 H28A 111.5 . . ?
C29 C28 H28A 111.5 . . ?
C27 C28 H28B 111.5 . . ?
C29 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
C29 C30 C31 119.4(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C25 C26 C27 107.5(6) . . ?
C25 C26 Fe2 69.2(4) . . ?
C27 C26 Fe2 69.8(3) . . ?
C25 C26 H26 126.3 . . ?
C27 C26 H26 126.3 . . ?
Fe2 C26 H26 126.2 . . ?
C9 C10 C11 118.2(6) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C1 C12 C11 102.0(5) . . ?
C1 C12 H12A 111.4 . . ?
C11 C12 H12A 111.4 . . ?
C1 C12 H12B 111.4 . . ?
C11 C12 H12B 111.4 . . ?
H12A C12 H12B 109.2 . . ?
C19 C18 C22 108.1(6) . . ?
C19 C18 Fe2 70.8(4) . . ?
C22 C18 Fe2 69.5(4) . . ?
C19 C18 H18 126.0 . . ?
C22 C18 H18 126.0 . . ?
Fe2 C18 H18 125.3 . . ?
C3 C2 C1 107.0(6) . . ?
C3 C2 Fe1 69.0(3) . . ?
C1 C2 Fe1 70.1(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 126.0 . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_shanhe20201217_0m
_database_code_depnum_ccdc_archive 'CCDC 2095798'
loop_
_audit_author_name
_audit_author_address
'Zeli Song'
;School of Chemistry and Chemical EngineeringI,nner Mongolia University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H33 Fe P'
_chemical_formula_weight         468.37

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.7863(12)
_cell_length_b                   16.223(3)
_cell_length_c                   19.281(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.630(3)
_cell_angle_gamma                90
_cell_volume                     2434.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5088
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.63

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16614
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6011
_reflns_number_gt                4026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+1.4616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6011
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21949(6) 0.32694(3) 1.04237(2) 0.04837(16) Uani 1 1 d . . . . .
P1 P 0.07960(10) 0.31402(5) 0.79021(4) 0.0419(2) Uani 1 1 d . . . . .
C1 C 0.1024(3) 0.23537(17) 0.98544(14) 0.0402(6) Uani 1 1 d . . . . .
C2 C 0.1036(3) 0.31009(16) 0.94584(14) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.0160(4) 0.37125(19) 0.98447(16) 0.0486(7) Uani 1 1 d . . . . .
H1 H -0.0011 0.4260 0.9717 0.058 Uiso 1 1 calc R U . . .
C4 C -0.0404(4) 0.3330(2) 1.04599(17) 0.0558(8) Uani 1 1 d . . . . .
H3 H -0.1030 0.3589 1.0801 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0127(4) 0.2497(2) 1.04764(16) 0.0534(8) Uani 1 1 d . . . . .
H2 H -0.0070 0.2116 1.0826 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1904(3) 0.29613(16) 0.87768(14) 0.0372(6) Uani 1 1 d . . . . .
H4 H 0.2959 0.3291 0.8787 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1131(5) 0.4277(2) 0.77648(18) 0.0565(8) Uani 1 1 d . . . . .
C8 C -0.0019(7) 0.4571(3) 0.7166(2) 0.0913(14) Uani 1 1 d . . . . .
H6 H -0.1181 0.4611 0.7315 0.137 Uiso 1 1 calc R U . . .
H7 H 0.0035 0.4185 0.6789 0.137 Uiso 1 1 calc R U . . .
H5 H 0.0362 0.5102 0.7014 0.137 Uiso 1 1 calc R U . . .
C9 C 0.0971(7) 0.4830(2) 0.8386(2) 0.0874(13) Uani 1 1 d . . . . .
H10 H 0.1366 0.5373 0.8273 0.131 Uiso 1 1 calc R U . . .
H8 H 0.1655 0.4613 0.8766 0.131 Uiso 1 1 calc R U . . .
H9 H -0.0209 0.4856 0.8514 0.131 Uiso 1 1 calc R U . . .
C10 C 0.2987(6) 0.4338(3) 0.7521(3) 0.1050(18) Uani 1 1 d . . . . .
H13 H 0.3218 0.4894 0.7380 0.158 Uiso 1 1 calc R U . . .
H12 H 0.3137 0.3973 0.7136 0.158 Uiso 1 1 calc R U . . .
H11 H 0.3765 0.4186 0.7894 0.158 Uiso 1 1 calc R U . . .
C11 C -0.1550(4) 0.2888(2) 0.79993(17) 0.0523(7) Uani 1 1 d . . . . .
C12 C -0.2638(5) 0.3466(3) 0.8437(2) 0.0820(13) Uani 1 1 d . . . . .
H14 H -0.3778 0.3247 0.8466 0.123 Uiso 1 1 calc R U . . .
H16 H -0.2688 0.4000 0.8223 0.123 Uiso 1 1 calc R U . . .
H15 H -0.2128 0.3512 0.8894 0.123 Uiso 1 1 calc R U . . .
C13 C -0.1616(5) 0.2040(3) 0.8334(3) 0.0835(13) Uani 1 1 d . . . . .
H19 H -0.2777 0.1840 0.8315 0.125 Uiso 1 1 calc R U . . .
H17 H -0.1222 0.2078 0.8809 0.125 Uiso 1 1 calc R U . . .
H18 H -0.0892 0.1667 0.8089 0.125 Uiso 1 1 calc R U . . .
C14 C -0.2378(6) 0.2829(3) 0.7274(2) 0.0864(13) Uani 1 1 d . . . . .
H21 H -0.1725 0.2459 0.6996 0.130 Uiso 1 1 calc R U . . .
H20 H -0.2398 0.3365 0.7063 0.130 Uiso 1 1 calc R U . . .
H22 H -0.3532 0.2627 0.7306 0.130 Uiso 1 1 calc R U . . .
C15 C 0.2437(3) 0.20590(16) 0.88502(14) 0.0369(6) Uani 1 1 d . . . . .
C16 C 0.1935(3) 0.17191(16) 0.94704(14) 0.0370(6) Uani 1 1 d . . . . .
C17 C 0.2294(3) 0.08887(17) 0.96395(15) 0.0405(6) Uani 1 1 d . . . . .
C18 C 0.1850(4) 0.05236(19) 1.02773(17) 0.0527(8) Uani 1 1 d . . . . .
H28 H 0.1301 0.0839 1.0607 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2213(5) -0.0280(2) 1.0415(2) 0.0643(9) Uani 1 1 d . . . . .
H27 H 0.1913 -0.0508 1.0837 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3031(5) -0.0764(2) 0.9929(2) 0.0697(11) Uani 1 1 d . . . . .
H23 H 0.3262 -0.1315 1.0027 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3492(4) -0.0439(2) 0.9315(2) 0.0613(9) Uani 1 1 d . . . . .
H26 H 0.4040 -0.0771 0.8997 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3155(4) 0.04006(17) 0.91487(16) 0.0445(7) Uani 1 1 d . . . . .
C23 C 0.3656(4) 0.07611(19) 0.85216(17) 0.0506(7) Uani 1 1 d . . . . .
H25 H 0.4226 0.0441 0.8201 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3324(4) 0.15733(18) 0.83723(16) 0.0447(7) Uani 1 1 d . . . . .
H24 H 0.3682 0.1802 0.7958 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4582(6) 0.3701(5) 1.0308(3) 0.118(2) Uani 1 1 d . . . . .
H33 H 0.5045 0.3837 0.9883 0.142 Uiso 1 1 calc R U . . .
C26 C 0.3727(7) 0.4214(3) 1.0748(3) 0.0954(16) Uani 1 1 d . . . . .
H32 H 0.3523 0.4772 1.0671 0.115 Uiso 1 1 calc R U . . .
C27 C 0.3227(6) 0.3788(4) 1.1306(3) 0.0921(15) Uani 1 1 d . . . . .
H29 H 0.2621 0.4008 1.1671 0.111 Uiso 1 1 calc R U . . .
C28 C 0.3727(8) 0.3004(4) 1.1260(3) 0.1068(19) Uani 1 1 d . . . . .
H30 H 0.3518 0.2595 1.1585 0.128 Uiso 1 1 calc R U . . .
C29 C 0.4609(7) 0.2896(4) 1.0650(4) 0.122(3) Uani 1 1 d . . . . .
H31 H 0.5110 0.2414 1.0493 0.146 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 C25 2.005(5) . ?
Fe1 C29 2.010(4) . ?
Fe1 C28 2.025(4) . ?
Fe1 C4 2.029(3) . ?
Fe1 C26 2.030(4) . ?
Fe1 C27 2.042(4) . ?
Fe1 C3 2.043(3) . ?
Fe1 C5 2.045(3) . ?
Fe1 C1 2.046(3) . ?
Fe1 C2 2.063(3) . ?
P1 C7 1.882(3) . ?
P1 C11 1.886(3) . ?
P1 C6 1.895(3) . ?
C1 C5 1.424(4) . ?
C1 C2 1.433(4) . ?
C1 C16 1.463(4) . ?
C2 C3 1.426(4) . ?
C2 C6 1.512(4) . ?
C3 C4 1.419(5) . ?
C3 H1 0.9300 . ?
C4 C5 1.413(5) . ?
C4 H3 0.9300 . ?
C5 H2 0.9300 . ?
C6 C15 1.527(4) . ?
C6 H4 0.9800 . ?
C7 C9 1.504(5) . ?
C7 C8 1.518(5) . ?
C7 C10 1.535(5) . ?
C8 H6 0.9600 . ?
C8 H7 0.9600 . ?
C8 H5 0.9600 . ?
C9 H10 0.9600 . ?
C9 H8 0.9600 . ?
C9 H9 0.9600 . ?
C10 H13 0.9600 . ?
C10 H12 0.9600 . ?
C10 H11 0.9600 . ?
C11 C13 1.521(5) . ?
C11 C14 1.527(5) . ?
C11 C12 1.532(5) . ?
C12 H14 0.9600 . ?
C12 H16 0.9600 . ?
C12 H15 0.9600 . ?
C13 H19 0.9600 . ?
C13 H17 0.9600 . ?
C13 H18 0.9600 . ?
C14 H21 0.9600 . ?
C14 H20 0.9600 . ?
C14 H22 0.9600 . ?
C15 C16 1.383(4) . ?
C15 C24 1.408(4) . ?
C16 C17 1.412(4) . ?
C17 C22 1.417(4) . ?
C17 C18 1.417(4) . ?
C18 C19 1.358(5) . ?
C18 H28 0.9300 . ?
C19 C20 1.390(5) . ?
C19 H27 0.9300 . ?
C20 C21 1.353(5) . ?
C20 H23 0.9300 . ?
C21 C22 1.422(4) . ?
C21 H26 0.9300 . ?
C22 C23 1.408(4) . ?
C23 C24 1.372(4) . ?
C23 H25 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.374(8) . ?
C25 C29 1.463(9) . ?
C25 H33 0.9300 . ?
C26 C27 1.347(7) . ?
C26 H32 0.9300 . ?
C27 C28 1.333(7) . ?
C27 H29 0.9300 . ?
C28 C29 1.390(8) . ?
C28 H30 0.9300 . ?
C29 H31 0.9300 . ?

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 C29 42.7(3) . . ?
C25 Fe1 C28 68.7(3) . . ?
C29 Fe1 C28 40.3(2) . . ?
C25 Fe1 C4 156.3(3) . . ?
C29 Fe1 C4 159.1(3) . . ?
C28 Fe1 C4 123.3(2) . . ?
C25 Fe1 C26 39.8(2) . . ?
C29 Fe1 C26 67.9(2) . . ?
C28 Fe1 C26 65.6(2) . . ?
C4 Fe1 C26 122.04(19) . . ?
C25 Fe1 C27 66.7(2) . . ?
C29 Fe1 C27 66.4(2) . . ?
C28 Fe1 C27 38.3(2) . . ?
C4 Fe1 C27 108.70(18) . . ?
C26 Fe1 C27 38.6(2) . . ?
C25 Fe1 C3 121.6(2) . . ?
C29 Fe1 C3 158.5(3) . . ?
C28 Fe1 C3 160.1(2) . . ?
C4 Fe1 C3 40.79(13) . . ?
C26 Fe1 C3 110.02(17) . . ?
C27 Fe1 C3 126.24(18) . . ?
C25 Fe1 C5 162.4(3) . . ?
C29 Fe1 C5 122.5(2) . . ?
C28 Fe1 C5 106.1(2) . . ?
C4 Fe1 C5 40.60(13) . . ?
C26 Fe1 C5 154.7(2) . . ?
C27 Fe1 C5 120.17(19) . . ?
C3 Fe1 C5 69.10(14) . . ?
C25 Fe1 C1 126.5(2) . . ?
C29 Fe1 C1 107.31(16) . . ?
C28 Fe1 C1 121.10(19) . . ?
C4 Fe1 C1 67.92(12) . . ?
C26 Fe1 C1 164.2(2) . . ?
C27 Fe1 C1 154.8(2) . . ?
C3 Fe1 C1 68.62(12) . . ?
C5 Fe1 C1 40.74(11) . . ?
C25 Fe1 C2 109.20(17) . . ?
C29 Fe1 C2 122.6(2) . . ?
C28 Fe1 C2 157.4(2) . . ?
C4 Fe1 C2 68.06(12) . . ?
C26 Fe1 C2 128.01(19) . . ?
C27 Fe1 C2 163.29(19) . . ?
C3 Fe1 C2 40.64(11) . . ?
C5 Fe1 C2 68.83(12) . . ?
C1 Fe1 C2 40.81(11) . . ?
C7 P1 C11 111.41(15) . . ?
C7 P1 C6 102.34(14) . . ?
C11 P1 C6 107.21(13) . . ?
C5 C1 C2 108.7(3) . . ?
C5 C1 C16 142.9(3) . . ?
C2 C1 C16 108.4(2) . . ?
C5 C1 Fe1 69.58(18) . . ?
C2 C1 Fe1 70.25(16) . . ?
C16 C1 Fe1 124.57(19) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 C6 142.2(3) . . ?
C1 C2 C6 110.3(2) . . ?
C3 C2 Fe1 68.91(16) . . ?
C1 C2 Fe1 68.94(15) . . ?
C6 C2 Fe1 127.52(19) . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 Fe1 69.09(18) . . ?
C2 C3 Fe1 70.45(16) . . ?
C4 C3 H1 126.4 . . ?
C2 C3 H1 126.4 . . ?
Fe1 C3 H1 125.7 . . ?
C5 C4 C3 109.8(3) . . ?
C5 C4 Fe1 70.28(19) . . ?
C3 C4 Fe1 70.12(18) . . ?
C5 C4 H3 125.1 . . ?
C3 C4 H3 125.1 . . ?
Fe1 C4 H3 126.1 . . ?
C4 C5 C1 106.7(3) . . ?
C4 C5 Fe1 69.1(2) . . ?
C1 C5 Fe1 69.67(17) . . ?
C4 C5 H2 126.6 . . ?
C1 C5 H2 126.6 . . ?
Fe1 C5 H2 126.1 . . ?
C2 C6 C15 101.0(2) . . ?
C2 C6 P1 123.19(19) . . ?
C15 C6 P1 110.18(19) . . ?
C2 C6 H4 107.2 . . ?
C15 C6 H4 107.2 . . ?
P1 C6 H4 107.2 . . ?
C9 C7 C8 111.0(3) . . ?
C9 C7 C10 107.8(4) . . ?
C8 C7 C10 106.6(3) . . ?
C9 C7 P1 117.2(2) . . ?
C8 C7 P1 109.5(3) . . ?
C10 C7 P1 104.0(3) . . ?
C7 C8 H6 109.5 . . ?
C7 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
C7 C8 H5 109.5 . . ?
H6 C8 H5 109.5 . . ?
H7 C8 H5 109.5 . . ?
C7 C9 H10 109.5 . . ?
C7 C9 H8 109.5 . . ?
H10 C9 H8 109.5 . . ?
C7 C9 H9 109.5 . . ?
H10 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
C7 C10 H13 109.5 . . ?
C7 C10 H12 109.5 . . ?
H13 C10 H12 109.5 . . ?
C7 C10 H11 109.5 . . ?
H13 C10 H11 109.5 . . ?
H12 C10 H11 109.5 . . ?
C13 C11 C14 108.3(3) . . ?
C13 C11 C12 107.1(3) . . ?
C14 C11 C12 108.5(3) . . ?
C13 C11 P1 106.4(2) . . ?
C14 C11 P1 107.9(2) . . ?
C12 C11 P1 118.3(3) . . ?
C11 C12 H14 109.5 . . ?
C11 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
C11 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
H16 C12 H15 109.5 . . ?
C11 C13 H19 109.5 . . ?
C11 C13 H17 109.5 . . ?
H19 C13 H17 109.5 . . ?
C11 C13 H18 109.5 . . ?
H19 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C11 C14 H21 109.5 . . ?
C11 C14 H20 109.5 . . ?
H21 C14 H20 109.5 . . ?
C11 C14 H22 109.5 . . ?
H21 C14 H22 109.5 . . ?
H20 C14 H22 109.5 . . ?
C16 C15 C24 119.9(3) . . ?
C16 C15 C6 112.3(2) . . ?
C24 C15 C6 127.8(3) . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 C1 108.1(2) . . ?
C17 C16 C1 130.6(3) . . ?
C16 C17 C22 118.3(3) . . ?
C16 C17 C18 123.2(3) . . ?
C22 C17 C18 118.5(3) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H28 119.5 . . ?
C17 C18 H28 119.5 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H27 119.8 . . ?
C20 C19 H27 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H23 119.8 . . ?
C19 C20 H23 119.8 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H26 119.4 . . ?
C22 C21 H26 119.4 . . ?
C23 C22 C17 119.3(3) . . ?
C23 C22 C21 122.5(3) . . ?
C17 C22 C21 118.2(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H25 119.2 . . ?
C22 C23 H25 119.2 . . ?
C23 C24 C15 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C15 C24 H24 120.2 . . ?
C26 C25 C29 105.2(5) . . ?
C26 C25 Fe1 71.1(3) . . ?
C29 C25 Fe1 68.8(3) . . ?
C26 C25 H33 127.4 . . ?
C29 C25 H33 127.4 . . ?
Fe1 C25 H33 124.4 . . ?
C27 C26 C25 109.8(5) . . ?
C27 C26 Fe1 71.2(3) . . ?
C25 C26 Fe1 69.1(3) . . ?
C27 C26 H32 125.1 . . ?
C25 C26 H32 125.1 . . ?
Fe1 C26 H32 126.2 . . ?
C28 C27 C26 110.2(5) . . ?
C28 C27 Fe1 70.2(3) . . ?
C26 C27 Fe1 70.2(3) . . ?
C28 C27 H29 124.9 . . ?
C26 C27 H29 124.9 . . ?
Fe1 C27 H29 126.4 . . ?
C27 C28 C29 109.2(6) . . ?
C27 C28 Fe1 71.6(3) . . ?
C29 C28 Fe1 69.3(3) . . ?
C27 C28 H30 125.4 . . ?
C29 C28 H30 125.4 . . ?
Fe1 C28 H30 125.3 . . ?
C28 C29 C25 105.6(5) . . ?
C28 C29 Fe1 70.4(3) . . ?
C25 C29 Fe1 68.4(3) . . ?
C28 C29 H31 127.2 . . ?
C25 C29 H31 127.2 . . ?
Fe1 C29 H31 125.5 . . ?

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
C5 C1 C2 C3 0.8(3) . . . . ?
C16 C1 C2 C3 -179.4(2) . . . . ?
Fe1 C1 C2 C3 -58.3(2) . . . . ?
C5 C1 C2 C6 -177.3(2) . . . . ?
C16 C1 C2 C6 2.5(3) . . . . ?
Fe1 C1 C2 C6 123.6(2) . . . . ?
C5 C1 C2 Fe1 59.1(2) . . . . ?
C16 C1 C2 Fe1 -121.1(2) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C6 C2 C3 C4 175.8(4) . . . . ?
Fe1 C2 C3 C4 -59.6(2) . . . . ?
C1 C2 C3 Fe1 58.34(19) . . . . ?
C6 C2 C3 Fe1 -124.6(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
Fe1 C3 C4 C5 -59.2(2) . . . . ?
C2 C3 C4 Fe1 60.4(2) . . . . ?
C3 C4 C5 C1 -0.7(4) . . . . ?
Fe1 C4 C5 C1 -59.8(2) . . . . ?
C3 C4 C5 Fe1 59.1(2) . . . . ?
C2 C1 C5 C4 -0.1(4) . . . . ?
C16 C1 C5 C4 -179.8(4) . . . . ?
Fe1 C1 C5 C4 59.5(2) . . . . ?
C2 C1 C5 Fe1 -59.5(2) . . . . ?
C16 C1 C5 Fe1 120.8(4) . . . . ?
C3 C2 C6 C15 -179.1(4) . . . . ?
C1 C2 C6 C15 -2.1(3) . . . . ?
Fe1 C2 C6 C15 76.4(3) . . . . ?
C3 C2 C6 P1 -56.0(5) . . . . ?
C1 C2 C6 P1 121.0(2) . . . . ?
Fe1 C2 C6 P1 -160.48(15) . . . . ?
C7 P1 C6 C2 84.8(2) . . . . ?
C11 P1 C6 C2 -32.5(3) . . . . ?
C7 P1 C6 C15 -156.4(2) . . . . ?
C11 P1 C6 C15 86.3(2) . . . . ?
C11 P1 C7 C9 74.7(3) . . . . ?
C6 P1 C7 C9 -39.6(3) . . . . ?
C11 P1 C7 C8 -52.9(3) . . . . ?
C6 P1 C7 C8 -167.2(3) . . . . ?
C11 P1 C7 C10 -166.5(3) . . . . ?
C6 P1 C7 C10 79.2(3) . . . . ?
C7 P1 C11 C13 -161.9(3) . . . . ?
C6 P1 C11 C13 -50.7(3) . . . . ?
C7 P1 C11 C14 82.0(3) . . . . ?
C6 P1 C11 C14 -166.8(3) . . . . ?
C7 P1 C11 C12 -41.5(3) . . . . ?
C6 P1 C11 C12 69.7(3) . . . . ?
C2 C6 C15 C16 0.9(3) . . . . ?
P1 C6 C15 C16 -130.8(2) . . . . ?
C2 C6 C15 C24 -179.5(3) . . . . ?
P1 C6 C15 C24 48.8(3) . . . . ?
C24 C15 C16 C17 0.1(4) . . . . ?
C6 C15 C16 C17 179.7(2) . . . . ?
C24 C15 C16 C1 -179.1(2) . . . . ?
C6 C15 C16 C1 0.5(3) . . . . ?
C5 C1 C16 C15 177.8(4) . . . . ?
C2 C1 C16 C15 -1.9(3) . . . . ?
Fe1 C1 C16 C15 -80.1(3) . . . . ?
C5 C1 C16 C17 -1.2(6) . . . . ?
C2 C1 C16 C17 179.1(3) . . . . ?
Fe1 C1 C16 C17 100.8(3) . . . . ?
C15 C16 C17 C22 -1.4(4) . . . . ?
C1 C16 C17 C22 177.5(3) . . . . ?
C15 C16 C17 C18 178.0(3) . . . . ?
C1 C16 C17 C18 -3.0(5) . . . . ?
C16 C17 C18 C19 179.6(3) . . . . ?
C22 C17 C18 C19 -1.0(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C16 C17 C22 C23 1.5(4) . . . . ?
C18 C17 C22 C23 -177.9(3) . . . . ?
C16 C17 C22 C21 -179.0(3) . . . . ?
C18 C17 C22 C21 1.5(4) . . . . ?
C20 C21 C22 C23 178.4(3) . . . . ?
C20 C21 C22 C17 -1.0(5) . . . . ?
C17 C22 C23 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C22 C23 C24 C15 -1.0(5) . . . . ?
C16 C15 C24 C23 1.1(4) . . . . ?
C6 C15 C24 C23 -178.4(3) . . . . ?
C29 C25 C26 C27 -1.0(5) . . . . ?
Fe1 C25 C26 C27 59.7(4) . . . . ?
C29 C25 C26 Fe1 -60.7(3) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
Fe1 C26 C27 C28 58.9(4) . . . . ?
C25 C26 C27 Fe1 -58.5(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
Fe1 C27 C28 C29 59.3(3) . . . . ?
C26 C27 C28 Fe1 -58.9(4) . . . . ?
C27 C28 C29 C25 -1.0(6) . . . . ?
Fe1 C28 C29 C25 59.7(3) . . . . ?
C27 C28 C29 Fe1 -60.7(4) . . . . ?
C26 C25 C29 C28 1.2(5) . . . . ?
Fe1 C25 C29 C28 -61.0(3) . . . . ?
C26 C25 C29 Fe1 62.2(3) . . . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_b_a_sx
_database_code_depnum_ccdc_archive 'CCDC 2160751'
loop_
_audit_author_name
_audit_author_address
'Zeli Song'
;School of Chemistry and Chemical EngineeringI,nner Mongolia University
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2022-01-01
_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         'C17 H13 Cl Fe'
_chemical_formula_sum            'C17 H13 Cl Fe'
_chemical_formula_weight         308.57
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   12.2854(6)
_cell_length_b                   20.4848(10)
_cell_length_c                   10.5744(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.403(2)
_cell_angle_gamma                90
_cell_volume                     2661.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0784 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.8019. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48421
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                4112
_reflns_number_total             4679
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.982
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.094
_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)+(0.1342P)²+12.2571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C12, C11, C16, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C15, C16, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C14(H14), C13(H13), C12(H12), C5(H5), C4(H4), C3(H3),
 C2(H2), C1(H1), C31(H31), C29(H29), C26(H26), C25(H25), C24(H24), C22(H22),
 C21(H21), C20(H20), C19(H19), C18(H18), C30(H30)
3.c Fitted hexagon refined as free rotating group:
 C16(C15,C14,C13,C12,C11)
;
_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 0.84088(7) 0.64878(4) 0.91252(8) 0.0378(3) Uani 1 1 d . . . . .
Fe2 Fe 0.65827(7) 0.34819(4) 1.15733(8) 0.0373(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8723(2) 0.53323(13) 0.3943(2) 0.0884(7) Uani 1 1 d . . . . .
Cl2 Cl 0.6335(2) 0.47158(11) 0.6446(2) 0.0796(7) Uani 1 1 d . . . . .
C9 C 0.8007(6) 0.7389(3) 0.8463(7) 0.0537(17) Uani 1 1 d . . . . .
H9 H 0.7407 0.7635 0.8705 0.064 Uiso 1 1 calc R . . . .
C8 C 0.9052(6) 0.7391(3) 0.9036(7) 0.0538(17) Uani 1 1 d . . . . .
H8 H 0.9254 0.7646 0.9726 0.065 Uiso 1 1 calc R . . . .
C7 C 0.9742(6) 0.6948(3) 0.8406(7) 0.0516(16) Uani 1 1 d . . . . .
H7 H 1.0466 0.6858 0.8602 0.062 Uiso 1 1 calc R . . . .
C6 C 0.9116(6) 0.6666(3) 0.7417(6) 0.0468(15) Uani 1 1 d . . . . .
C17 C 0.9252(8) 0.6181(4) 0.6349(7) 0.065(2) Uani 1 1 d . . . . .
H17A H 0.9817 0.6318 0.5771 0.078 Uiso 1 1 calc R . . . .
H17B H 0.9422 0.5749 0.6668 0.078 Uiso 1 1 calc R . . . .
C16 C 0.8181(3) 0.6197(2) 0.5745(4) 0.0597(18) Uani 1 1 d . U . . .
C15 C 0.7833(4) 0.5854(2) 0.4682(4) 0.069(2) Uani 1 1 d G U . . .
C14 C 0.6777(5) 0.5934(3) 0.4229(4) 0.090(3) Uani 1 1 d G U . . .
H14 H 0.6544 0.5705 0.3518 0.108 Uiso 1 1 calc R . . . .
C13 C 0.6068(4) 0.6357(3) 0.4839(6) 0.091(3) Uani 1 1 d G U . . .
H13 H 0.5361 0.6411 0.4535 0.109 Uiso 1 1 calc R . . . .
C12 C 0.6416(4) 0.6700(3) 0.5902(6) 0.081(2) Uani 1 1 d G U . . .
H12 H 0.5942 0.6983 0.6309 0.097 Uiso 1 1 calc R . . . .
C11 C 0.7472(4) 0.6620(2) 0.6355(4) 0.0652(19) Uani 1 1 d G U . . .
C10 C 0.8052(6) 0.6940(3) 0.7451(6) 0.0521(16) Uani 1 1 d . . . . .
C5 C 0.7259(7) 0.5797(4) 0.9451(8) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.6652 0.5718 0.8943 0.082 Uiso 1 1 calc R . . . .
C4 C 0.7311(6) 0.6232(4) 1.0478(7) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.6739 0.6488 1.0767 0.077 Uiso 1 1 calc R . . . .
C3 C 0.8358(7) 0.6218(4) 1.0990(6) 0.0590(18) Uani 1 1 d . . . . .
H3 H 0.8613 0.6465 1.1667 0.071 Uiso 1 1 calc R . . . .
C2 C 0.8957(7) 0.5758(4) 1.0294(7) 0.0625(19) Uani 1 1 d . . . . .
H2 H 0.9678 0.5643 1.0449 0.075 Uiso 1 1 calc R . . . .
C1 C 0.8297(8) 0.5500(4) 0.9329(8) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.8501 0.5194 0.8725 0.085 Uiso 1 1 calc R . . . .
C23 C 0.5852(6) 0.3344(3) 0.9852(6) 0.0463(15) Uani 1 1 d . . . . .
C34 C 0.5710(6) 0.3838(4) 0.8808(6) 0.0540(17) Uani 1 1 d . . . . .
H34A H 0.5154 0.3705 0.8205 0.065 Uiso 1 1 calc R . . . .
H34B H 0.5535 0.4267 0.9137 0.065 Uiso 1 1 calc R . . . .
C33 C 0.6816(6) 0.3820(3) 0.8247(6) 0.0506(16) Uani 1 1 d . . . . .
C32 C 0.7208(7) 0.4171(4) 0.7188(7) 0.0599(19) Uani 1 1 d . . . . .
C31 C 0.8234(8) 0.4075(4) 0.6758(8) 0.072(2) Uani 1 1 d . . . . .
H31 H 0.8453 0.4315 0.6057 0.087 Uiso 1 1 calc R . . . .
C29 C 0.8542(6) 0.3280(4) 0.8421(8) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.8999 0.2987 0.8836 0.076 Uiso 1 1 calc R . . . .
C28 C 0.7513(6) 0.3380(4) 0.8812(7) 0.0523(17) Uani 1 1 d . . . . .
C27 C 0.6906(5) 0.3056(3) 0.9871(6) 0.0451(14) Uani 1 1 d . . . . .
C26 C 0.6955(6) 0.2590(3) 1.0850(7) 0.0523(17) Uani 1 1 d . . . . .
H26 H 0.7553 0.2336 1.1074 0.063 Uiso 1 1 calc R . . . .
C25 C 0.5931(7) 0.2585(3) 1.1421(7) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.5737 0.2320 1.2096 0.072 Uiso 1 1 calc R . . . .
C24 C 0.5230(6) 0.3046(3) 1.0814(7) 0.0515(16) Uani 1 1 d . . . . .
H24 H 0.4507 0.3132 1.1011 0.062 Uiso 1 1 calc R . . . .
C22 C 0.7766(8) 0.4147(4) 1.1968(8) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.8376 0.4228 1.1475 0.084 Uiso 1 1 calc R . . . .
C21 C 0.7699(6) 0.3694(4) 1.2954(7) 0.0608(19) Uani 1 1 d . . . . .
H21 H 0.8256 0.3420 1.3230 0.073 Uiso 1 1 calc R . . . .
C20 C 0.6649(7) 0.3723(4) 1.3452(7) 0.0610(19) Uani 1 1 d . . . . .
H20 H 0.6387 0.3477 1.4124 0.073 Uiso 1 1 calc R . . . .
C19 C 0.6056(7) 0.4193(4) 1.2754(8) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.5331 0.4307 1.2872 0.079 Uiso 1 1 calc R . . . .
C18 C 0.6760(9) 0.4457(4) 1.1852(8) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.6585 0.4783 1.1274 0.084 Uiso 1 1 calc R . . . .
C30 C 0.8936(7) 0.3670(6) 0.7258(11) 0.092(4) Uani 1 1 d . . . . .
H30 H 0.9632 0.3618 0.6933 0.111 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 C9 2.034(7) . ?
Fe1 C8 2.014(7) . ?
Fe1 C7 2.041(7) . ?
Fe1 C6 2.043(6) . ?
Fe1 C10 2.043(7) . ?
Fe1 C5 2.031(7) . ?
Fe1 C4 2.041(7) . ?
Fe1 C3 2.050(7) . ?
Fe1 C2 2.051(7) . ?
Fe1 C1 2.039(8) . ?
Fe2 C23 2.044(6) . ?
Fe2 C27 2.042(6) . ?
Fe2 C26 2.033(7) . ?
Fe2 C25 2.010(7) . ?
Fe2 C24 2.047(7) . ?
Fe2 C22 2.034(8) . ?
Fe2 C21 2.042(7) . ?
Fe2 C20 2.048(7) . ?
Fe2 C19 2.028(7) . ?
Fe2 C18 2.030(7) . ?
Cl1 C15 1.721(5) . ?
Cl2 C32 1.732(9) . ?
C9 C8 1.417(11) . ?
C9 C10 1.413(10) . ?
C8 C7 1.413(10) . ?
C7 C6 1.416(9) . ?
C6 C17 1.514(10) . ?
C6 C10 1.423(10) . ?
C17 C16 1.459(9) . ?
C16 C15 1.3900 . ?
C16 C11 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.506(8) . ?
C5 C4 1.405(12) . ?
C5 C1 1.420(13) . ?
C4 C3 1.392(11) . ?
C3 C2 1.407(11) . ?
C2 C1 1.401(12) . ?
C23 C34 1.507(9) . ?
C23 C27 1.423(10) . ?
C23 C24 1.416(9) . ?
C34 C33 1.487(10) . ?
C33 C32 1.418(10) . ?
C33 C28 1.378(11) . ?
C32 C31 1.357(12) . ?
C31 C30 1.306(14) . ?
C29 C28 1.348(10) . ?
C29 C30 1.547(15) . ?
C28 C27 1.503(10) . ?
C27 C26 1.409(9) . ?
C26 C25 1.399(11) . ?
C25 C24 1.428(10) . ?
C22 C21 1.400(12) . ?
C22 C18 1.394(13) . ?
C21 C20 1.398(11) . ?
C20 C19 1.412(12) . ?
C19 C18 1.400(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Fe1 C7 69.3(3) . . ?
C9 Fe1 C6 68.7(3) . . ?
C9 Fe1 C10 40.5(3) . . ?
C9 Fe1 C4 108.3(3) . . ?
C9 Fe1 C3 124.6(3) . . ?
C9 Fe1 C2 161.3(3) . . ?
C9 Fe1 C1 157.0(3) . . ?
C8 Fe1 C9 41.0(3) . . ?
C8 Fe1 C7 40.8(3) . . ?
C8 Fe1 C6 68.0(3) . . ?
C8 Fe1 C10 68.0(3) . . ?
C8 Fe1 C5 157.1(4) . . ?
C8 Fe1 C4 122.0(3) . . ?
C8 Fe1 C3 107.9(3) . . ?
C8 Fe1 C2 124.8(3) . . ?
C8 Fe1 C1 160.5(4) . . ?
C7 Fe1 C6 40.6(3) . . ?
C7 Fe1 C10 68.6(3) . . ?
C7 Fe1 C3 120.9(3) . . ?
C7 Fe1 C2 107.5(3) . . ?
C6 Fe1 C10 40.8(3) . . ?
C6 Fe1 C3 156.2(3) . . ?
C6 Fe1 C2 121.5(3) . . ?
C10 Fe1 C3 161.5(3) . . ?
C10 Fe1 C2 157.0(3) . . ?
C5 Fe1 C9 121.5(3) . . ?
C5 Fe1 C7 161.1(3) . . ?
C5 Fe1 C6 125.1(3) . . ?
C5 Fe1 C10 108.5(3) . . ?
C5 Fe1 C4 40.4(4) . . ?
C5 Fe1 C3 67.8(3) . . ?
C5 Fe1 C2 67.4(3) . . ?
C5 Fe1 C1 40.9(4) . . ?
C4 Fe1 C7 156.3(3) . . ?
C4 Fe1 C6 162.3(3) . . ?
C4 Fe1 C10 125.8(3) . . ?
C4 Fe1 C3 39.8(3) . . ?
C4 Fe1 C2 66.8(3) . . ?
C3 Fe1 C2 40.1(3) . . ?
C1 Fe1 C7 123.5(4) . . ?
C1 Fe1 C6 107.4(3) . . ?
C1 Fe1 C10 121.8(3) . . ?
C1 Fe1 C4 68.1(4) . . ?
C1 Fe1 C3 68.2(3) . . ?
C1 Fe1 C2 40.1(3) . . ?
C23 Fe2 C24 40.5(3) . . ?
C23 Fe2 C20 155.7(3) . . ?
C27 Fe2 C23 40.8(3) . . ?
C27 Fe2 C24 68.3(3) . . ?
C27 Fe2 C21 125.9(3) . . ?
C27 Fe2 C20 162.1(3) . . ?
C26 Fe2 C23 68.9(3) . . ?
C26 Fe2 C27 40.5(3) . . ?
C26 Fe2 C24 69.2(3) . . ?
C26 Fe2 C22 121.1(4) . . ?
C26 Fe2 C21 107.9(3) . . ?
C26 Fe2 C20 125.1(3) . . ?
C25 Fe2 C23 68.3(3) . . ?
C25 Fe2 C27 67.6(3) . . ?
C25 Fe2 C26 40.5(3) . . ?
C25 Fe2 C24 41.2(3) . . ?
C25 Fe2 C22 155.9(4) . . ?
C25 Fe2 C21 121.1(3) . . ?
C25 Fe2 C20 108.2(3) . . ?
C25 Fe2 C19 125.3(4) . . ?
C25 Fe2 C18 162.4(4) . . ?
C24 Fe2 C20 120.8(3) . . ?
C22 Fe2 C23 125.7(3) . . ?
C22 Fe2 C27 108.9(3) . . ?
C22 Fe2 C24 161.9(3) . . ?
C22 Fe2 C21 40.2(3) . . ?
C22 Fe2 C20 67.4(3) . . ?
C21 Fe2 C23 162.6(3) . . ?
C21 Fe2 C24 155.9(3) . . ?
C21 Fe2 C20 40.0(3) . . ?
C19 Fe2 C23 120.5(3) . . ?
C19 Fe2 C27 156.2(3) . . ?
C19 Fe2 C26 161.9(3) . . ?
C19 Fe2 C24 107.1(3) . . ?
C19 Fe2 C22 67.9(4) . . ?
C19 Fe2 C21 67.8(3) . . ?
C19 Fe2 C20 40.5(3) . . ?
C19 Fe2 C18 40.4(3) . . ?
C18 Fe2 C23 108.1(3) . . ?
C18 Fe2 C27 121.8(3) . . ?
C18 Fe2 C26 156.1(4) . . ?
C18 Fe2 C24 124.9(4) . . ?
C18 Fe2 C22 40.1(4) . . ?
C18 Fe2 C21 67.4(4) . . ?
C18 Fe2 C20 67.6(3) . . ?
C8 C9 Fe1 68.8(4) . . ?
C10 C9 Fe1 70.1(4) . . ?
C10 C9 C8 106.6(6) . . ?
C9 C8 Fe1 70.3(4) . . ?
C7 C8 Fe1 70.6(4) . . ?
C7 C8 C9 110.0(6) . . ?
C8 C7 Fe1 68.6(4) . . ?
C8 C7 C6 106.6(6) . . ?
C6 C7 Fe1 69.8(4) . . ?
C7 C6 Fe1 69.6(4) . . ?
C7 C6 C17 139.1(7) . . ?
C7 C6 C10 108.3(6) . . ?
C17 C6 Fe1 126.3(5) . . ?
C10 C6 Fe1 69.6(4) . . ?
C10 C6 C17 112.6(6) . . ?
C16 C17 C6 102.0(7) . . ?
C15 C16 C17 127.9(5) . . ?
C15 C16 C11 120.0 . . ?
C11 C16 C17 112.1(5) . . ?
C16 C15 Cl1 119.2(3) . . ?
C16 C15 C14 120.0 . . ?
C14 C15 Cl1 120.8(3) . . ?
C13 C14 C15 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C16 C11 C10 109.5(5) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 130.5(5) . . ?
C9 C10 Fe1 69.4(4) . . ?
C9 C10 C6 108.5(6) . . ?
C9 C10 C11 147.7(7) . . ?
C6 C10 Fe1 69.6(4) . . ?
C6 C10 C11 103.8(6) . . ?
C11 C10 Fe1 124.5(4) . . ?
C4 C5 Fe1 70.2(4) . . ?
C4 C5 C1 107.8(7) . . ?
C1 C5 Fe1 69.9(4) . . ?
C5 C4 Fe1 69.4(4) . . ?
C3 C4 Fe1 70.4(4) . . ?
C3 C4 C5 108.9(8) . . ?
C4 C3 Fe1 69.8(4) . . ?
C4 C3 C2 107.2(7) . . ?
C2 C3 Fe1 70.0(4) . . ?
C3 C2 Fe1 69.9(4) . . ?
C1 C2 Fe1 69.5(4) . . ?
C1 C2 C3 109.3(7) . . ?
C5 C1 Fe1 69.3(4) . . ?
C2 C1 Fe1 70.4(4) . . ?
C2 C1 C5 106.7(7) . . ?
C34 C23 Fe2 127.4(5) . . ?
C27 C23 Fe2 69.5(4) . . ?
C27 C23 C34 113.0(6) . . ?
C24 C23 Fe2 69.9(4) . . ?
C24 C23 C34 139.1(6) . . ?
C24 C23 C27 107.9(6) . . ?
C33 C34 C23 100.0(6) . . ?
C32 C33 C34 128.2(7) . . ?
C28 C33 C34 114.3(6) . . ?
C28 C33 C32 117.4(7) . . ?
C33 C32 Cl2 118.1(6) . . ?
C31 C32 Cl2 121.0(7) . . ?
C31 C32 C33 120.9(8) . . ?
C30 C31 C32 124.6(10) . . ?
C28 C29 C30 117.7(8) . . ?
C33 C28 C27 107.5(6) . . ?
C29 C28 C33 123.2(8) . . ?
C29 C28 C27 129.3(8) . . ?
C23 C27 Fe2 69.7(4) . . ?
C23 C27 C28 105.3(6) . . ?
C28 C27 Fe2 124.7(4) . . ?
C26 C27 Fe2 69.4(4) . . ?
C26 C27 C23 109.0(6) . . ?
C26 C27 C28 145.8(7) . . ?
C27 C26 Fe2 70.1(4) . . ?
C25 C26 Fe2 68.9(4) . . ?
C25 C26 C27 106.8(6) . . ?
C26 C25 Fe2 70.6(4) . . ?
C26 C25 C24 110.0(6) . . ?
C24 C25 Fe2 70.8(4) . . ?
C23 C24 Fe2 69.6(4) . . ?
C23 C24 C25 106.3(6) . . ?
C25 C24 Fe2 68.0(4) . . ?
C21 C22 Fe2 70.2(4) . . ?
C18 C22 Fe2 69.8(5) . . ?
C18 C22 C21 108.0(7) . . ?
C22 C21 Fe2 69.6(4) . . ?
C20 C21 Fe2 70.2(4) . . ?
C20 C21 C22 108.2(8) . . ?
C21 C20 Fe2 69.8(4) . . ?
C21 C20 C19 107.8(7) . . ?
C19 C20 Fe2 69.0(4) . . ?
C20 C19 Fe2 70.5(4) . . ?
C18 C19 Fe2 69.9(4) . . ?
C18 C19 C20 107.5(8) . . ?
C22 C18 Fe2 70.1(4) . . ?
C22 C18 C19 108.5(7) . . ?
C19 C18 Fe2 69.7(4) . . ?
C31 C30 C29 116.2(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 C9 C8 C7 59.7(5) . . . . ?
Fe1 C9 C10 C6 -58.8(5) . . . . ?
Fe1 C9 C10 C11 122.5(10) . . . . ?
Fe1 C8 C7 C6 59.7(5) . . . . ?
Fe1 C7 C6 C17 -122.4(9) . . . . ?
Fe1 C7 C6 C10 59.1(5) . . . . ?
Fe1 C6 C17 C16 81.3(7) . . . . ?
Fe1 C6 C10 C9 58.6(5) . . . . ?
Fe1 C6 C10 C11 -122.1(4) . . . . ?
Fe1 C5 C4 C3 -59.6(5) . . . . ?
Fe1 C5 C1 C2 60.8(5) . . . . ?
Fe1 C4 C3 C2 -60.2(5) . . . . ?
Fe1 C3 C2 C1 -58.4(5) . . . . ?
Fe1 C2 C1 C5 -60.0(5) . . . . ?
Fe2 C23 C34 C33 79.5(7) . . . . ?
Fe2 C23 C27 C28 -121.9(4) . . . . ?
Fe2 C23 C27 C26 58.5(4) . . . . ?
Fe2 C23 C24 C25 -58.4(5) . . . . ?
Fe2 C27 C26 C25 59.4(5) . . . . ?
Fe2 C26 C25 C24 60.0(5) . . . . ?
Fe2 C25 C24 C23 59.4(5) . . . . ?
Fe2 C22 C21 C20 -59.9(5) . . . . ?
Fe2 C22 C18 C19 59.4(5) . . . . ?
Fe2 C21 C20 C19 -58.6(6) . . . . ?
Fe2 C20 C19 C18 -60.4(5) . . . . ?
Fe2 C19 C18 C22 -59.6(5) . . . . ?
Cl1 C15 C14 C13 179.9(4) . . . . ?
Cl2 C32 C31 C30 -179.4(7) . . . . ?
C9 C8 C7 Fe1 -59.5(5) . . . . ?
C9 C8 C7 C6 0.2(8) . . . . ?
C8 C9 C10 Fe1 59.3(5) . . . . ?
C8 C9 C10 C6 0.6(7) . . . . ?
C8 C9 C10 C11 -178.1(9) . . . . ?
C8 C7 C6 Fe1 -58.9(5) . . . . ?
C8 C7 C6 C17 178.6(8) . . . . ?
C8 C7 C6 C10 0.1(8) . . . . ?
C7 C6 C17 C16 -177.9(8) . . . . ?
C7 C6 C10 Fe1 -59.1(5) . . . . ?
C7 C6 C10 C9 -0.4(7) . . . . ?
C7 C6 C10 C11 178.8(5) . . . . ?
C6 C17 C16 C15 178.6(4) . . . . ?
C6 C17 C16 C11 -0.9(6) . . . . ?
C17 C6 C10 Fe1 122.0(5) . . . . ?
C17 C6 C10 C9 -179.4(6) . . . . ?
C17 C6 C10 C11 -0.1(7) . . . . ?
C17 C16 C15 Cl1 0.6(6) . . . . ?
C17 C16 C15 C14 -179.5(6) . . . . ?
C17 C16 C11 C12 179.6(5) . . . . ?
C17 C16 C11 C10 0.9(5) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C16 C11 C10 Fe1 -75.0(6) . . . . ?
C16 C11 C10 C9 178.2(9) . . . . ?
C16 C11 C10 C6 -0.5(5) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C15 C16 C11 C10 -178.6(4) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C16 0.0 . . . . ?
C13 C12 C11 C10 178.3(5) . . . . ?
C12 C11 C10 Fe1 106.5(6) . . . . ?
C12 C11 C10 C9 -0.2(13) . . . . ?
C12 C11 C10 C6 -178.9(4) . . . . ?
C11 C16 C15 Cl1 -179.9(4) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C10 C9 C8 Fe1 -60.2(4) . . . . ?
C10 C9 C8 C7 -0.5(8) . . . . ?
C10 C6 C17 C16 0.6(7) . . . . ?
C5 C4 C3 Fe1 58.9(5) . . . . ?
C5 C4 C3 C2 -1.3(9) . . . . ?
C4 C5 C1 Fe1 -60.2(5) . . . . ?
C4 C5 C1 C2 0.5(9) . . . . ?
C4 C3 C2 Fe1 60.1(5) . . . . ?
C4 C3 C2 C1 1.7(9) . . . . ?
C3 C2 C1 Fe1 58.7(6) . . . . ?
C3 C2 C1 C5 -1.4(9) . . . . ?
C1 C5 C4 Fe1 60.0(5) . . . . ?
C1 C5 C4 C3 0.5(9) . . . . ?
C23 C34 C33 C32 178.4(6) . . . . ?
C23 C34 C33 C28 1.6(7) . . . . ?
C23 C27 C26 Fe2 -58.6(4) . . . . ?
C23 C27 C26 C25 0.8(7) . . . . ?
C34 C23 C27 Fe2 123.1(5) . . . . ?
C34 C23 C27 C28 1.2(7) . . . . ?
C34 C23 C27 C26 -178.4(6) . . . . ?
C34 C23 C24 Fe2 -124.4(9) . . . . ?
C34 C23 C24 C25 177.2(8) . . . . ?
C34 C33 C32 Cl2 2.1(10) . . . . ?
C34 C33 C32 C31 -176.9(7) . . . . ?
C34 C33 C28 C29 178.4(7) . . . . ?
C34 C33 C28 C27 -0.9(8) . . . . ?
C33 C32 C31 C30 -0.4(12) . . . . ?
C33 C28 C27 Fe2 -75.8(7) . . . . ?
C33 C28 C27 C23 -0.2(7) . . . . ?
C33 C28 C27 C26 179.2(9) . . . . ?
C32 C33 C28 C29 1.2(10) . . . . ?
C32 C33 C28 C27 -178.1(5) . . . . ?
C32 C31 C30 C29 0.0(12) . . . . ?
C29 C28 C27 Fe2 104.9(8) . . . . ?
C29 C28 C27 C23 -179.5(7) . . . . ?
C29 C28 C27 C26 0.0(14) . . . . ?
C28 C33 C32 Cl2 178.8(5) . . . . ?
C28 C33 C32 C31 -0.2(10) . . . . ?
C28 C29 C30 C31 1.0(11) . . . . ?
C28 C27 C26 Fe2 122.0(10) . . . . ?
C28 C27 C26 C25 -178.6(9) . . . . ?
C27 C23 C34 C33 -1.7(7) . . . . ?
C27 C23 C24 Fe2 59.4(4) . . . . ?
C27 C23 C24 C25 1.0(8) . . . . ?
C27 C26 C25 Fe2 -60.2(4) . . . . ?
C27 C26 C25 C24 -0.1(8) . . . . ?
C26 C25 C24 Fe2 -59.9(5) . . . . ?
C26 C25 C24 C23 -0.5(8) . . . . ?
C24 C23 C34 C33 -177.8(8) . . . . ?
C24 C23 C27 Fe2 -59.6(5) . . . . ?
C24 C23 C27 C28 178.5(5) . . . . ?
C24 C23 C27 C26 -1.1(7) . . . . ?
C22 C21 C20 Fe2 59.5(5) . . . . ?
C22 C21 C20 C19 0.9(9) . . . . ?
C21 C22 C18 Fe2 -60.1(5) . . . . ?
C21 C22 C18 C19 -0.7(9) . . . . ?
C21 C20 C19 Fe2 59.1(5) . . . . ?
C21 C20 C19 C18 -1.3(9) . . . . ?
C20 C19 C18 Fe2 60.8(5) . . . . ?
C20 C19 C18 C22 1.2(9) . . . . ?
C18 C22 C21 Fe2 59.8(5) . . . . ?
C18 C22 C21 C20 -0.1(9) . . . . ?
C30 C29 C28 C33 -1.6(11) . . . . ?
C30 C29 C28 C27 177.6(6) . . . . ?

_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_211231a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2160753'
loop_
_audit_author_name
_audit_author_address
'Zeli Song'
;School of Chemistry and Chemical EngineeringI,nner Mongolia University
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2022-01-01
_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         'C29 H38 Fe N O2 P, C H Cl3'
_chemical_formula_sum            'C30 H39 Cl3 Fe N O2 P'
_chemical_formula_weight         638.79
_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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2416(3)
_cell_length_b                   19.7855(6)
_cell_length_c                   14.5494(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.3950(10)
_cell_angle_gamma                90
_cell_volume                     3088.09(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0576 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.9042. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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                4905
_reflns_number_total             6316
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0441
_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)+(0.0459P)²+2.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1125
_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. Rigid bond restraints
 C6, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C13, C12, C17, C16, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C11(H11), C00Y(H00Y)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C21(H21A,H21B), C20(H20A,H20B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C5(H5), C7(H7), C4(H4), C16(H16), C15(H15), C14(H14), C9(H9),
 C2(H2), C3(H3)
3.d Fitted hexagon refined as free rotating group:
 C13(C12,C17,C16,C15,C14)
3.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_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 0.79971(3) 0.42655(2) 0.63508(3) 0.03840(12) Uani 1 1 d . . . . .
P1 P 0.50554(6) 0.27550(3) 0.71833(5) 0.03338(15) Uani 1 1 d . . . . .
Cl00 Cl 0.08208(10) 0.15140(7) 0.61323(8) 0.0965(4) Uani 1 1 d . . . . .
Cl1 Cl 0.25312(12) 0.08604(7) 0.77429(8) 0.0992(4) Uani 1 1 d . . . . .
Cl2 Cl 0.24391(13) 0.04821(6) 0.58109(10) 0.1046(4) Uani 1 1 d . . . . .
O1 O 0.43155(16) 0.21831(9) 0.66282(13) 0.0446(4) Uani 1 1 d . . . . .
O2 O 0.6800(2) 0.03509(10) 0.57547(17) 0.0616(6) Uani 1 1 d . . . . .
N1 N 0.6157(2) 0.17357(10) 0.54989(15) 0.0375(5) Uani 1 1 d . . . . .
C11 C 0.6248(2) 0.30618(12) 0.66075(16) 0.0305(5) Uani 1 1 d . U . . .
H11 H 0.7027 0.2815 0.6896 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.2288(3) 0.11365(17) 0.6558(2) 0.0587(8) Uani 1 1 d . . . . .
H00Y H 0.2920 0.1479 0.6561 0.070 Uiso 1 1 calc R . . . .
C19 C 0.7731(3) 0.08587(16) 0.5923(3) 0.0635(9) Uani 1 1 d . . . . .
H19A H 0.8461 0.0679 0.5784 0.076 Uiso 1 1 calc R . . . .
H19B H 0.7973 0.0988 0.6597 0.076 Uiso 1 1 calc R . . . .
C1 C 0.8895(3) 0.3758(2) 0.5547(3) 0.0740(11) Uani 1 1 d . . . . .
H1 H 0.8526 0.3467 0.5039 0.089 Uiso 1 1 calc R . . . .
C27 C 0.5208(3) 0.22826(19) 0.9030(2) 0.0648(9) Uani 1 1 d . . . . .
H27A H 0.4869 0.2690 0.9208 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.5702 0.2056 0.9600 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.4540 0.1992 0.8683 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.7277(3) 0.14748(15) 0.5307(2) 0.0526(7) Uani 1 1 d . . . . .
H18A H 0.7921 0.1819 0.5454 0.063 Uiso 1 1 calc R . . . .
H18B H 0.7090 0.1357 0.4632 0.063 Uiso 1 1 calc R . . . .
C29 C 0.6645(3) 0.17997(16) 0.8202(2) 0.0593(8) Uani 1 1 d . . . . .
H29A H 0.6012 0.1471 0.7921 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.7182 0.1629 0.8801 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.7126 0.1887 0.7770 0.089 Uiso 1 1 calc GR . . . .
C8 C 0.6961(3) 0.49418(14) 0.6821(2) 0.0505(7) Uani 1 1 d . . . . .
H8 H 0.7222 0.5364 0.7086 0.061 Uiso 1 1 calc R . . . .
C5 C 0.9382(3) 0.35759(19) 0.6515(3) 0.0672(9) Uani 1 1 d . . . . .
H5 H 0.9391 0.3142 0.6763 0.081 Uiso 1 1 calc R . . . .
C21 C 0.5202(3) 0.12090(13) 0.5287(2) 0.0429(6) Uani 1 1 d . . . . .
H21A H 0.4991 0.1082 0.4613 0.051 Uiso 1 1 calc R . . . .
H21B H 0.4454 0.1376 0.5412 0.051 Uiso 1 1 calc R . . . .
C20 C 0.5697(3) 0.06068(14) 0.5913(2) 0.0503(7) Uani 1 1 d . . . . .
H20A H 0.5873 0.0735 0.6584 0.060 Uiso 1 1 calc R . . . .
H20B H 0.5068 0.0255 0.5778 0.060 Uiso 1 1 calc R . . . .
C7 C 0.6399(3) 0.48117(13) 0.5826(2) 0.0473(7) Uani 1 1 d . . . . .
H7 H 0.6239 0.5125 0.5328 0.057 Uiso 1 1 calc R . . . .
C26 C 0.6031(3) 0.24579(14) 0.83873(18) 0.0427(6) Uani 1 1 d . . . . .
C22 C 0.3932(3) 0.34390(15) 0.7249(2) 0.0490(7) Uani 1 1 d . . . . .
C28 C 0.7041(3) 0.29588(16) 0.8910(2) 0.0524(7) Uani 1 1 d . . . . .
H28A H 0.7587 0.3043 0.8527 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.7510 0.2773 0.9520 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.6659 0.3375 0.9012 0.079 Uiso 1 1 calc GR . . . .
C4 C 0.9850(3) 0.4154(2) 0.7044(3) 0.0689(10) Uani 1 1 d . . . . .
H4 H 1.0226 0.4174 0.7706 0.083 Uiso 1 1 calc R . . . .
C23 C 0.4428(3) 0.39899(18) 0.8004(3) 0.0706(10) Uani 1 1 d . . . . .
H23A H 0.4688 0.3790 0.8633 0.106 Uiso 1 1 calc GR . . . .
H23B H 0.3782 0.4315 0.7970 0.106 Uiso 1 1 calc GR . . . .
H23C H 0.5125 0.4211 0.7880 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.3454(3) 0.3758(2) 0.6249(3) 0.0741(11) Uani 1 1 d . . . . .
H25A H 0.4085 0.4047 0.6142 0.111 Uiso 1 1 calc GR . . . .
H25B H 0.2718 0.4018 0.6206 0.111 Uiso 1 1 calc GR . . . .
H25C H 0.3257 0.3408 0.5769 0.111 Uiso 1 1 calc GR . . . .
C10 C 0.6536(2) 0.38118(12) 0.66734(18) 0.0334(5) Uani 1 1 d . U . . .
C13 C 0.56731(16) 0.35826(6) 0.50338(10) 0.0359(5) Uani 1 1 d . U . . .
C12 C 0.58770(15) 0.29653(7) 0.55114(8) 0.0319(5) Uani 1 1 d G U . . .
C17 C 0.57217(17) 0.23668(6) 0.49885(10) 0.0354(5) Uani 1 1 d G U . . .
C16 C 0.53625(19) 0.23856(7) 0.39880(10) 0.0494(7) Uani 1 1 d G U . . .
H16 H 0.5259 0.1985 0.3638 0.059 Uiso 1 1 calc R . . . .
C15 C 0.51586(19) 0.30030(9) 0.35103(8) 0.0535(7) Uani 1 1 d G U . . .
H15 H 0.4918 0.3016 0.2841 0.064 Uiso 1 1 calc R . . . .
C14 C 0.53139(18) 0.36015(7) 0.40332(10) 0.0451(6) Uani 1 1 d G U . . .
H14 H 0.5177 0.4014 0.3714 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6129(2) 0.41089(12) 0.57412(19) 0.0371(6) Uani 1 1 d . U . . .
C9 C 0.7063(3) 0.43301(13) 0.7352(2) 0.0430(6) Uani 1 1 d . . . . .
H9 H 0.7407 0.4278 0.8014 0.052 Uiso 1 1 calc R . . . .
C24 C 0.2816(3) 0.3091(2) 0.7461(3) 0.0737(10) Uani 1 1 d . . . . .
H24A H 0.2479 0.2753 0.6980 0.111 Uiso 1 1 calc GR . . . .
H24B H 0.2187 0.3421 0.7451 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.3089 0.2882 0.8084 0.111 Uiso 1 1 calc GR . . . .
C2 C 0.9061(4) 0.4449(3) 0.5476(3) 0.0854(13) Uani 1 1 d . . . . .
H2 H 0.8820 0.4704 0.4913 0.102 Uiso 1 1 calc R . . . .
C3 C 0.9658(3) 0.4696(2) 0.6406(4) 0.0817(12) Uani 1 1 d . . . . .
H3 H 0.9884 0.5143 0.6567 0.098 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 C1 2.026(3) . ?
Fe1 C8 2.023(3) . ?
Fe1 C5 2.030(3) . ?
Fe1 C7 2.039(3) . ?
Fe1 C4 2.037(3) . ?
Fe1 C10 2.045(2) . ?
Fe1 C6 2.045(2) . ?
Fe1 C9 2.038(3) . ?
Fe1 C2 2.023(4) . ?
Fe1 C3 2.032(3) . ?
P1 O1 1.4908(18) . ?
P1 C11 1.881(2) . ?
P1 C26 1.862(3) . ?
P1 C22 1.873(3) . ?
Cl00 C00Y 1.747(3) . ?
Cl1 C00Y 1.750(3) . ?
Cl2 C00Y 1.731(3) . ?
O2 C19 1.418(4) . ?
O2 C20 1.421(4) . ?
N1 C18 1.463(3) . ?
N1 C21 1.461(3) . ?
N1 C17 1.460(2) . ?
C11 C10 1.516(3) . ?
C11 C12 1.535(2) . ?
C19 C18 1.508(4) . ?
C1 C5 1.398(5) . ?
C1 C2 1.389(6) . ?
C27 C26 1.538(4) . ?
C29 C26 1.535(4) . ?
C8 C7 1.419(4) . ?
C8 C9 1.422(4) . ?
C5 C4 1.391(5) . ?
C21 C20 1.502(4) . ?
C7 C6 1.421(3) . ?
C26 C28 1.528(4) . ?
C22 C23 1.529(4) . ?
C22 C25 1.529(5) . ?
C22 C24 1.541(4) . ?
C4 C3 1.393(5) . ?
C10 C6 1.422(4) . ?
C10 C9 1.424(3) . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C6 1.446(3) . ?
C12 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C2 C3 1.406(6) . ?

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
C1 Fe1 C5 40.32(15) . . ?
C1 Fe1 C7 125.60(15) . . ?
C1 Fe1 C4 67.64(16) . . ?
C1 Fe1 C10 119.21(14) . . ?
C1 Fe1 C6 107.41(13) . . ?
C1 Fe1 C9 153.65(15) . . ?
C1 Fe1 C3 67.67(17) . . ?
C8 Fe1 C1 163.77(16) . . ?
C8 Fe1 C5 154.67(14) . . ?
C8 Fe1 C7 40.88(12) . . ?
C8 Fe1 C4 120.76(14) . . ?
C8 Fe1 C10 68.26(11) . . ?
C8 Fe1 C6 68.04(11) . . ?
C8 Fe1 C9 40.98(11) . . ?
C8 Fe1 C2 127.03(17) . . ?
C8 Fe1 C3 108.93(15) . . ?
C5 Fe1 C7 163.58(14) . . ?
C5 Fe1 C4 40.01(15) . . ?
C5 Fe1 C10 108.54(13) . . ?
C5 Fe1 C6 126.97(13) . . ?
C5 Fe1 C9 119.93(13) . . ?
C5 Fe1 C3 67.30(16) . . ?
C7 Fe1 C10 68.93(11) . . ?
C7 Fe1 C6 40.72(10) . . ?
C4 Fe1 C7 154.02(14) . . ?
C4 Fe1 C10 127.67(13) . . ?
C4 Fe1 C6 164.63(14) . . ?
C4 Fe1 C9 108.79(14) . . ?
C6 Fe1 C10 40.71(10) . . ?
C9 Fe1 C7 69.49(12) . . ?
C9 Fe1 C10 40.81(10) . . ?
C9 Fe1 C6 68.75(11) . . ?
C2 Fe1 C1 40.11(17) . . ?
C2 Fe1 C5 67.55(16) . . ?
C2 Fe1 C7 106.84(15) . . ?
C2 Fe1 C4 67.77(16) . . ?
C2 Fe1 C10 152.81(16) . . ?
C2 Fe1 C6 118.57(15) . . ?
C2 Fe1 C9 165.01(17) . . ?
C2 Fe1 C3 40.58(17) . . ?
C3 Fe1 C7 119.27(15) . . ?
C3 Fe1 C4 40.03(15) . . ?
C3 Fe1 C10 165.06(15) . . ?
C3 Fe1 C6 153.30(15) . . ?
C3 Fe1 C9 127.51(16) . . ?
O1 P1 C11 111.11(10) . . ?
O1 P1 C26 110.26(12) . . ?
O1 P1 C22 107.49(12) . . ?
C26 P1 C11 102.90(11) . . ?
C26 P1 C22 113.36(13) . . ?
C22 P1 C11 111.75(12) . . ?
C19 O2 C20 110.7(2) . . ?
C21 N1 C18 109.2(2) . . ?
C17 N1 C18 112.42(19) . . ?
C17 N1 C21 112.90(19) . . ?
C10 C11 P1 117.09(16) . . ?
C10 C11 C12 100.01(17) . . ?
C12 C11 P1 114.47(14) . . ?
Cl00 C00Y Cl1 109.61(18) . . ?
Cl2 C00Y Cl00 110.88(19) . . ?
Cl2 C00Y Cl1 111.7(2) . . ?
O2 C19 C18 111.6(3) . . ?
C5 C1 Fe1 70.0(2) . . ?
C2 C1 Fe1 69.8(2) . . ?
C2 C1 C5 107.9(4) . . ?
N1 C18 C19 109.2(2) . . ?
C7 C8 Fe1 70.18(16) . . ?
C7 C8 C9 109.8(2) . . ?
C9 C8 Fe1 70.08(16) . . ?
C1 C5 Fe1 69.7(2) . . ?
C4 C5 Fe1 70.3(2) . . ?
C4 C5 C1 108.4(4) . . ?
N1 C21 C20 108.8(2) . . ?
O2 C20 C21 111.6(2) . . ?
C8 C7 Fe1 68.95(16) . . ?
C8 C7 C6 106.6(2) . . ?
C6 C7 Fe1 69.84(15) . . ?
C27 C26 P1 110.6(2) . . ?
C29 C26 P1 105.80(18) . . ?
C29 C26 C27 107.4(3) . . ?
C28 C26 P1 113.87(19) . . ?
C28 C26 C27 109.6(2) . . ?
C28 C26 C29 109.3(3) . . ?
C23 C22 P1 116.4(2) . . ?
C23 C22 C25 109.8(3) . . ?
C23 C22 C24 108.6(3) . . ?
C25 C22 P1 107.5(2) . . ?
C25 C22 C24 107.4(3) . . ?
C24 C22 P1 106.8(2) . . ?
C5 C4 Fe1 69.70(19) . . ?
C5 C4 C3 107.9(4) . . ?
C3 C4 Fe1 69.8(2) . . ?
C11 C10 Fe1 125.91(17) . . ?
C6 C10 Fe1 69.63(14) . . ?
C6 C10 C11 110.0(2) . . ?
C6 C10 C9 108.2(2) . . ?
C9 C10 Fe1 69.33(14) . . ?
C9 C10 C11 141.8(2) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C6 107.85(14) . . ?
C14 C13 C6 131.03(14) . . ?
C13 C12 C11 111.30(12) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 C11 128.70(12) . . ?
C12 C17 N1 118.82(13) . . ?
C12 C17 C16 120.0 . . ?
C16 C17 N1 120.24(12) . . ?
C15 C16 C17 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C7 C6 Fe1 69.44(15) . . ?
C7 C6 C10 108.8(2) . . ?
C7 C6 C13 142.0(2) . . ?
C10 C6 Fe1 69.67(14) . . ?
C10 C6 C13 109.01(19) . . ?
C13 C6 Fe1 121.14(17) . . ?
C8 C9 Fe1 68.94(17) . . ?
C8 C9 C10 106.7(2) . . ?
C10 C9 Fe1 69.86(15) . . ?
C1 C2 Fe1 70.0(2) . . ?
C1 C2 C3 107.9(4) . . ?
C3 C2 Fe1 70.0(2) . . ?
C4 C3 Fe1 70.20(19) . . ?
C4 C3 C2 108.0(4) . . ?
C2 C3 Fe1 69.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
