# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-anti
_database_code_depnum_ccdc_archive 'CCDC 1985758'
loop_
_audit_author_name
_audit_author_address
'liaocheng university'
;liaocheng university
China
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-27 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            'C52 H40 Fe2 O4 P2 Te2'
_chemical_formula_weight         1157.68

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   11.0760(11)
_cell_length_b                   11.0760(11)
_cell_length_c                   34.329(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3647.2(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7395
_cell_measurement_theta_min      2.205
_cell_measurement_theta_max      28.094

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.881
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8198
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18484
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.803
_reflns_number_total             6887
_reflns_number_gt                5686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_max     0.606
_reflns_Friedel_fraction_full    0.606

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0346P)²+37.8555P] 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_abs_structure_details 
;
 Flack x determined using 1491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6887
_refine_ls_number_parameters     559
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.033
_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
Te1 Te 0.43900(13) 0.80983(13) 0.20451(12) 0.0445(3) Uani 1 1 d . . . . .
Te2 Te 0.58795(13) 1.11930(13) 0.15765(12) 0.0470(3) Uani 1 1 d . . . . .
Fe1 Fe 0.3634(3) 0.8843(3) 0.14289(14) 0.0431(7) Uani 1 1 d . . . . .
Fe2 Fe 0.3949(3) 1.0164(3) 0.20989(14) 0.0392(6) Uani 1 1 d . . . . .
O1 O 0.258(2) 1.029(2) 0.0932(6) 0.085(5) Uani 1 1 d . . . . .
O2 O 0.0733(18) 0.681(2) 0.1564(6) 0.098(7) Uani 1 1 d . . . . .
O3 O 0.1099(15) 0.8435(16) 0.2388(6) 0.074(5) Uani 1 1 d . . . . .
O4 O 0.3182(18) 1.2153(17) 0.1790(5) 0.071(5) Uani 1 1 d . . . . .
P1 P 0.4124(6) 0.7776(5) 0.0940(2) 0.0470(13) Uani 1 1 d . . . . .
P2 P 0.4938(5) 1.1384(5) 0.26461(19) 0.0400(11) Uani 1 1 d . . . . .
C1 C 0.300(2) 0.970(2) 0.1129(7) 0.053(5) Uani 1 1 d . . . . .
C2 C 0.191(2) 0.761(2) 0.1502(7) 0.066(7) Uani 1 1 d . . . . .
C3 C 0.224(2) 0.910(2) 0.2273(7) 0.049(5) Uani 1 1 d . . . . .
C4 C 0.351(2) 1.138(2) 0.1910(7) 0.061(6) Uani 1 1 d . . . . .
C5 C 0.2574(11) 0.6630(11) 0.06479(19) 0.052(5) Uani 1 1 d D . . . .
C6 C 0.1449(9) 0.5480(12) 0.0819(3) 0.079(8) Uani 1 1 d D . . . .
H6 H 0.147654 0.526800 0.107959 0.095 Uiso 1 1 calc R U . . .
C7 C 0.0282(10) 0.4653(16) 0.05919(19) 0.088(9) Uani 1 1 d D . . . .
H7 H -0.046002 0.387219 0.070558 0.106 Uiso 1 1 calc R U . . .
C8 C 0.0171(12) 0.4937(12) 0.0203(2) 0.082(8) Uani 1 1 d D . . . .
H8 H -0.064355 0.439640 0.006285 0.098 Uiso 1 1 calc R U . . .
C9 C 0.1324(9) 0.6059(12) 0.0033(3) 0.071(7) Uani 1 1 d D . . . .
H9 H 0.133055 0.622290 -0.023320 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2468(10) 0.6936(13) 0.02610(18) 0.057(6) Uani 1 1 d D . . . .
H10 H 0.318246 0.774911 0.015189 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5415(9) 0.8929(6) 0.0573(3) 0.051(5) Uani 1 1 d D . . . .
C12 C 0.5706(12) 1.0295(6) 0.0525(3) 0.062(6) Uani 1 1 d D . . . .
H12 H 0.526035 1.063872 0.068218 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6657(9) 1.1152(9) 0.0246(2) 0.072(7) Uani 1 1 d D . . . .
H13 H 0.682963 1.205854 0.021387 0.086 Uiso 1 1 calc R U . . .
C14 C 0.7353(9) 1.0667(6) 0.0014(4) 0.078(8) Uani 1 1 d D . . . .
H14 H 0.801387 1.124823 -0.016738 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7036(12) 0.9292(6) 0.0058(3) 0.086(8) Uani 1 1 d D . . . .
H15 H 0.746831 0.894363 -0.010150 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6086(9) 0.8426(9) 0.0337(2) 0.069(7) Uani 1 1 d D . . . .
H16 H 0.590052 0.751351 0.036561 0.082 Uiso 1 1 calc R U . . .
C17 C 0.4810(8) 0.6601(7) 0.1052(3) 0.053(5) Uani 1 1 d D . . . .
C18 C 0.6038(7) 0.7162(8) 0.1266(4) 0.066(6) Uani 1 1 d D . . . .
H18 H 0.645888 0.808904 0.134420 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6658(9) 0.6382(6) 0.1368(5) 0.082(8) Uani 1 1 d D . . . .
H19 H 0.747048 0.677904 0.151545 0.098 Uiso 1 1 calc R U . . .
C20 C 0.6053(9) 0.5003(7) 0.1246(4) 0.094(9) Uani 1 1 d D U . . .
H20 H 0.646500 0.447180 0.130623 0.112 Uiso 1 1 calc R U . . .
C21 C 0.4820(7) 0.4431(8) 0.1034(4) 0.099(10) Uani 1 1 d D U . . .
H21 H 0.436725 0.348968 0.096957 0.119 Uiso 1 1 calc R U . . .
C22 C 0.4253(9) 0.5243(6) 0.0916(4) 0.080(8) Uani 1 1 d D . . . .
H22 H 0.349924 0.487729 0.074564 0.096 Uiso 1 1 calc R U . . .
C23 C 0.3717(7) 1.1396(12) 0.30101(17) 0.042(5) Uani 1 1 d D . . . .
C24 C 0.2532(6) 1.1420(10) 0.2889(3) 0.062(6) Uani 1 1 d D . . . .
H24 H 0.234757 1.139028 0.262336 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1616(9) 1.1487(15) 0.31526(16) 0.070(7) Uani 1 1 d D . . . .
H25 H 0.083523 1.151133 0.306401 0.085 Uiso 1 1 calc R U . . .
C26 C 0.1875(8) 1.1518(13) 0.35497(18) 0.078(8) Uani 1 1 d D . . . .
H26 H 0.126931 1.156778 0.372816 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3041(6) 1.1473(11) 0.3679(3) 0.075(8) Uani 1 1 d D . . . .
H27 H 0.322074 1.149299 0.394441 0.090 Uiso 1 1 calc R U . . .
C28 C 0.3936(9) 1.1400(14) 0.34089(15) 0.065(6) Uani 1 1 d D . . . .
H28 H 0.470455 1.135157 0.349747 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6056(6) 1.3264(7) 0.2535(4) 0.046(5) Uani 1 1 d D . . . .
C30 C 0.5560(9) 1.4186(6) 0.2585(5) 0.060(6) Uani 1 1 d D . . . .
H30 H 0.468184 1.387263 0.269246 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6373(8) 1.5574(7) 0.2475(4) 0.072(7) Uani 1 1 d D . . . .
H31 H 0.604226 1.619003 0.250962 0.087 Uiso 1 1 calc R U . . .
C32 C 0.7683(6) 1.6036(8) 0.2314(5) 0.072(7) Uani 1 1 d D . . . .
H32 H 0.822286 1.696149 0.223652 0.087 Uiso 1 1 calc R U . . .
C33 C 0.8192(8) 1.5125(6) 0.2267(5) 0.060(6) Uani 1 1 d D . . . .
H33 H 0.908306 1.544466 0.216790 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7360(7) 1.3731(7) 0.2369(4) 0.054(5) Uani 1 1 d D . . . .
H34 H 0.767704 1.310772 0.232593 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6038(9) 1.0951(5) 0.2951(4) 0.041(5) Uani 1 1 d D . . . .
C36 C 0.5559(9) 0.9557(6) 0.3036(3) 0.055(6) Uani 1 1 d D . . . .
H36 H 0.471985 0.886836 0.293127 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6333(7) 0.9193(9) 0.3277(3) 0.063(6) Uani 1 1 d D . . . .
H37 H 0.599735 0.826043 0.333769 0.076 Uiso 1 1 calc R U . . .
C38 C 0.7604(10) 1.0205(6) 0.3430(4) 0.075(7) Uani 1 1 d D . . . .
H38 H 0.814036 0.995020 0.357943 0.090 Uiso 1 1 calc R U . . .
C39 C 0.8062(9) 1.1602(6) 0.3355(3) 0.067(7) Uani 1 1 d D . . . .
H39 H 0.887819 1.229253 0.346937 0.081 Uiso 1 1 calc R U . . .
C40 C 0.7295(7) 1.1963(9) 0.3110(3) 0.056(6) Uani 1 1 d D . . . .
H40 H 0.762883 1.289716 0.305055 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2693(11) 0.6171(8) 0.2255(2) 0.047(5) Uani 1 1 d D . . . .
C42 C 0.1943(10) 0.6087(8) 0.2588(2) 0.048(5) Uani 1 1 d D . . . .
H42 H 0.212678 0.688463 0.272541 0.057 Uiso 1 1 calc R U . . .
C43 C 0.0910(14) 0.4776(6) 0.2711(3) 0.059(6) Uani 1 1 d D . . . .
H43 H 0.042794 0.470548 0.293921 0.071 Uiso 1 1 calc R U . . .
C44 C 0.0570(11) 0.3567(8) 0.2504(2) 0.064(6) Uani 1 1 d D . . . .
H44 H -0.012939 0.270444 0.259271 0.077 Uiso 1 1 calc R U . . .
C45 C 0.1294(11) 0.3671(9) 0.2164(2) 0.073(8) Uani 1 1 d D . . . .
H45 H 0.108024 0.287712 0.201958 0.088 Uiso 1 1 calc R U . . .
C46 C 0.2340(16) 0.4974(6) 0.2041(3) 0.084(9) Uani 1 1 d D . . . .
H46 H 0.281492 0.504622 0.181056 0.101 Uiso 1 1 calc R U . . .
C47 C 0.7553(9) 1.0783(12) 0.16770(17) 0.062(6) Uani 1 1 d D . . . .
C48 C 0.7880(7) 1.0392(9) 0.2029(2) 0.064(7) Uani 1 1 d D . . . .
H48 H 0.739476 1.037248 0.225165 0.077 Uiso 1 1 calc R U . . .
C49 C 0.8911(7) 1.0030(9) 0.2057(3) 0.091(10) Uani 1 1 d D . . . .
H49 H 0.910052 0.976274 0.229566 0.109 Uiso 1 1 calc R U . . .
C50 C 0.9657(10) 1.0067(13) 0.17271(17) 0.097(11) Uani 1 1 d D . . . .
H50 H 1.032832 0.979837 0.174073 0.116 Uiso 1 1 calc R U . . .
C51 C 0.9384(7) 1.0514(9) 0.1377(3) 0.091(10) Uani 1 1 d D . . . .
H51 H 0.991259 1.059380 0.115738 0.109 Uiso 1 1 calc R U . . .
C52 C 0.8328(6) 1.0841(10) 0.1352(2) 0.074(7) Uani 1 1 d D . . . .
H52 H 0.813549 1.110315 0.111280 0.089 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
Te1 C41 2.144(8) . ?
Te1 Fe1 2.559(3) . ?
Te1 Fe2 2.574(3) . ?
Te2 C47 2.146(10) . ?
Te2 Fe2 2.579(3) . ?
Te2 Fe1 2.597(3) . ?
Fe1 C2 1.72(2) . ?
Fe1 C1 1.77(2) . ?
Fe1 P1 2.269(6) . ?
Fe1 Fe2 2.653(4) . ?
Fe2 C3 1.760(19) . ?
Fe2 C4 1.77(3) . ?
Fe2 P2 2.253(6) . ?
O1 C1 1.19(3) . ?
O2 C2 1.17(2) . ?
O3 C3 1.17(2) . ?
O4 C4 1.16(3) . ?
P1 C5 1.840(10) . ?
P1 C17 1.846(11) . ?
P1 C11 1.856(10) . ?
P2 C35 1.842(10) . ?
P2 C23 1.846(9) . ?
P2 C29 1.854(9) . ?
C5 C6 1.3900(3) . ?
C5 C10 1.3900(3) . ?
C6 C7 1.3900(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.3900(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.3900(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.3900(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.3900(3) . ?
C11 C12 1.3900(3) . ?
C12 C13 1.3900(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.3900(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.3900(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.3900(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.3900(3) . ?
C17 C18 1.3900(3) . ?
C18 C19 1.3900(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.3900(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.3900(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.3900(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900(3) . ?
C23 C28 1.3900(3) . ?
C24 C25 1.3900(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.3900(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.3900(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.3900(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.3900(3) . ?
C29 C30 1.3900(3) . ?
C30 C31 1.3900(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.3900(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.3900(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.3900(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900(3) . ?
C35 C40 1.3900(3) . ?
C36 C37 1.3900(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.3900(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.3900(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.3900(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.3900(3) . ?
C41 C42 1.3900(3) . ?
C42 C43 1.3900(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.3900(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.3900(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.3900(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.3900(3) . ?
C47 C48 1.3900(3) . ?
C48 C49 1.3900(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.3900(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.3900(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.3900(3) . ?
C51 H51 0.9300 . ?
C52 H52 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
C41 Te1 Fe1 109.4(3) . . ?
C41 Te1 Fe2 113.5(3) . . ?
Fe1 Te1 Fe2 62.26(9) . . ?
C47 Te2 Fe2 114.1(2) . . ?
C47 Te2 Fe1 108.4(3) . . ?
Fe2 Te2 Fe1 61.68(9) . . ?
C2 Fe1 C1 86.1(11) . . ?
C2 Fe1 P1 98.7(8) . . ?
C1 Fe1 P1 96.5(7) . . ?
C2 Fe1 Te1 91.9(9) . . ?
C1 Fe1 Te1 159.5(7) . . ?
P1 Fe1 Te1 103.96(18) . . ?
C2 Fe1 Te2 153.3(8) . . ?
C1 Fe1 Te2 90.8(7) . . ?
P1 Fe1 Te2 107.92(17) . . ?
Te1 Fe1 Te2 81.83(9) . . ?
C2 Fe1 Fe2 95.7(8) . . ?
C1 Fe1 Fe2 100.7(7) . . ?
P1 Fe1 Fe2 158.2(2) . . ?
Te1 Fe1 Fe2 59.14(9) . . ?
Te2 Fe1 Fe2 58.83(9) . . ?
C3 Fe2 C4 91.5(11) . . ?
C3 Fe2 P2 99.0(7) . . ?
C4 Fe2 P2 94.9(7) . . ?
C3 Fe2 Te1 92.6(7) . . ?
C4 Fe2 Te1 153.8(7) . . ?
P2 Fe2 Te1 109.99(17) . . ?
C3 Fe2 Te2 155.3(7) . . ?
C4 Fe2 Te2 83.7(7) . . ?
P2 Fe2 Te2 105.53(16) . . ?
Te1 Fe2 Te2 81.90(9) . . ?
C3 Fe2 Fe1 97.1(7) . . ?
C4 Fe2 Fe1 95.3(7) . . ?
P2 Fe2 Fe1 160.74(18) . . ?
Te1 Fe2 Fe1 58.59(9) . . ?
Te2 Fe2 Fe1 59.49(9) . . ?
C5 P1 C17 101.4(5) . . ?
C5 P1 C11 103.7(5) . . ?
C17 P1 C11 100.3(5) . . ?
C5 P1 Fe1 112.3(5) . . ?
C17 P1 Fe1 120.2(4) . . ?
C11 P1 Fe1 116.6(3) . . ?
C35 P2 C23 101.5(6) . . ?
C35 P2 C29 104.6(4) . . ?
C23 P2 C29 102.2(5) . . ?
C35 P2 Fe2 120.2(4) . . ?
C23 P2 Fe2 115.5(3) . . ?
C29 P2 Fe2 110.7(5) . . ?
O1 C1 Fe1 179(2) . . ?
O2 C2 Fe1 177(2) . . ?
O3 C3 Fe2 177.2(19) . . ?
O4 C4 Fe2 178(2) . . ?
C6 C5 C10 118.7(9) . . ?
C6 C5 P1 120.1(6) . . ?
C10 C5 P1 121.1(6) . . ?
C5 C6 C7 118.7(10) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C8 123.2(10) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C9 C8 C7 117.5(10) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C8 C9 C10 119.7(10) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C5 121.8(10) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
C16 C11 C12 119.3(9) . . ?
C16 C11 P1 120.2(5) . . ?
C12 C11 P1 120.5(6) . . ?
C13 C12 C11 120.5(9) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.7(10) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 118.3(9) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 121.5(10) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 119.7(10) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C17 C18 117.9(9) . . ?
C22 C17 P1 125.2(6) . . ?
C18 C17 P1 116.8(6) . . ?
C19 C18 C17 122.1(9) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 119.4(9) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.8(9) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 121.1(9) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 120.2(10) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 117.4(9) . . ?
C24 C23 P2 119.9(6) . . ?
C28 C23 P2 122.7(6) . . ?
C23 C24 C25 121.8(9) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 119.6(9) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.8(9) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.4(9) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C23 122.0(9) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
C34 C29 C30 119.7(8) . . ?
C34 C29 P2 119.2(5) . . ?
C30 C29 P2 120.8(5) . . ?
C29 C30 C31 120.2(9) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.7(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.4(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.5(9) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 120.4(8) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C40 119.1(8) . . ?
C36 C35 P2 118.3(6) . . ?
C40 C35 P2 122.6(6) . . ?
C35 C36 C37 119.9(8) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.9(9) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.1(8) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C40 119.8(8) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 121.0(9) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C46 C41 C42 119.8(8) . . ?
C46 C41 Te1 117.5(5) . . ?
C42 C41 Te1 122.7(5) . . ?
C43 C42 C41 118.1(9) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 122.5(9) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 118.8(9) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 119.2(9) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 121.4(9) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C52 C47 C48 117.4(10) . . ?
C52 C47 Te2 116.1(6) . . ?
C48 C47 Te2 126.4(6) . . ?
C49 C48 C47 122.1(9) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.7(10) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 118.9(10) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 120.5(10) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 121.3(9) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_190624c
_database_code_depnum_ccdc_archive 'CCDC 1985759'
loop_
_audit_author_name
_audit_author_address
'liaocheng university'
;liaocheng university
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-04-27 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            'C20 H28 Fe O2 P2 Te2'
_chemical_formula_weight         673.41

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'
Te Te -0.5308 1.6751 '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                   16.7672(15)
_cell_length_b                   16.7707(15)
_cell_length_c                   9.2532(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.480(4)
_cell_angle_gamma                90
_cell_volume                     2519.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5117
_cell_measurement_theta_min      2.509
_cell_measurement_theta_max      27.393

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.008
_shelx_estimated_absorpt_T_min   0.394
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3945
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12345
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_full        25.016
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4431
_reflns_number_gt                3376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0326P)²] 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         4431
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Te1 Te 0.09828(2) 0.47026(2) 0.31919(3) 0.04396(11) Uani 1 1 d . . . . .
Te2 Te 0.25787(2) 0.40375(2) 0.61800(3) 0.05155(11) Uani 1 1 d . . . . .
Fe1 Fe 0.25411(3) 0.51458(3) 0.41319(6) 0.03481(15) Uani 1 1 d . . . . .
O1 O 0.4275(2) 0.5439(2) 0.5435(5) 0.0839(12) Uani 1 1 d . . . . .
O2 O 0.2450(2) 0.6368(3) 0.1887(5) 0.0964(14) Uani 1 1 d . . . . .
P1 P 0.27894(7) 0.42469(8) 0.24503(13) 0.0497(3) Uani 1 1 d . . . . .
P2 P 0.21930(8) 0.60352(8) 0.57324(15) 0.0543(3) Uani 1 1 d . . . . .
C1 C 0.3588(3) 0.5313(3) 0.4931(5) 0.0516(12) Uani 1 1 d . . . . .
C2 C 0.2457(3) 0.5888(3) 0.2786(6) 0.0573(13) Uani 1 1 d . . . . .
C3 C 0.0333(2) 0.5740(3) 0.2190(4) 0.0404(10) Uani 1 1 d . . . . .
C4 C -0.0227(3) 0.6098(3) 0.2857(5) 0.0522(12) Uani 1 1 d . . . . .
H4 H -0.031759 0.588530 0.373032 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0655(3) 0.6772(3) 0.2227(6) 0.0622(14) Uani 1 1 d . . . . .
H5 H -0.103590 0.700530 0.267341 0.075 Uiso 1 1 calc R U . . .
C6 C -0.0520(3) 0.7094(3) 0.0958(6) 0.0641(14) Uani 1 1 d . . . . .
H6 H -0.079971 0.755221 0.055179 0.077 Uiso 1 1 calc R U . . .
C7 C 0.0035(3) 0.6736(3) 0.0275(6) 0.0680(15) Uani 1 1 d . . . . .
H7 H 0.012820 0.695434 -0.059217 0.082 Uiso 1 1 calc R U . . .
C8 C 0.0449(3) 0.6056(3) 0.0885(5) 0.0567(13) Uani 1 1 d . . . . .
H8 H 0.080984 0.580835 0.040904 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3847(3) 0.3735(3) 0.7066(5) 0.0538(13) Uani 1 1 d . . . . .
C10 C 0.4270(4) 0.4079(4) 0.8371(7) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.401134 0.445720 0.883059 0.106 Uiso 1 1 calc R U . . .
C11 C 0.5087(5) 0.3869(5) 0.9022(9) 0.118(3) Uani 1 1 d . . . . .
H11 H 0.536503 0.410523 0.991446 0.142 Uiso 1 1 calc R U . . .
C12 C 0.5474(4) 0.3327(5) 0.8368(10) 0.105(3) Uani 1 1 d . . . . .
H12 H 0.602159 0.319632 0.879327 0.126 Uiso 1 1 calc R U . . .
C13 C 0.5051(4) 0.2969(5) 0.7064(9) 0.107(3) Uani 1 1 d . . . . .
H13 H 0.531142 0.259090 0.660471 0.129 Uiso 1 1 calc R U . . .
C14 C 0.4229(4) 0.3174(4) 0.6430(7) 0.0833(19) Uani 1 1 d . . . . .
H14 H 0.394112 0.292070 0.556097 0.100 Uiso 1 1 calc R U . . .
C15 C 0.3874(3) 0.4124(4) 0.2532(7) 0.0815(19) Uani 1 1 d . . . . .
H15A H 0.415937 0.394328 0.350906 0.122 Uiso 1 1 calc R U . . .
H15B H 0.410019 0.462555 0.232879 0.122 Uiso 1 1 calc R U . . .
H15C H 0.393755 0.373871 0.180188 0.122 Uiso 1 1 calc R U . . .
C16 C 0.2436(3) 0.3230(3) 0.2453(7) 0.0784(17) Uani 1 1 d . . . . .
H16A H 0.253405 0.295305 0.160675 0.118 Uiso 1 1 calc R U . . .
H16B H 0.185712 0.322732 0.240124 0.118 Uiso 1 1 calc R U . . .
H16C H 0.272949 0.297047 0.335413 0.118 Uiso 1 1 calc R U . . .
C17 C 0.2374(4) 0.4520(5) 0.0512(5) 0.097(2) Uani 1 1 d . . . . .
H17A H 0.254261 0.413537 -0.011946 0.145 Uiso 1 1 calc R U . . .
H17B H 0.257562 0.503761 0.033474 0.145 Uiso 1 1 calc R U . . .
H17C H 0.178342 0.453311 0.029580 0.145 Uiso 1 1 calc R U . . .
C18 C 0.3048(3) 0.6329(4) 0.7298(7) 0.092(2) Uani 1 1 d . . . . .
H18A H 0.348850 0.654028 0.692110 0.138 Uiso 1 1 calc R U . . .
H18B H 0.323994 0.587277 0.791143 0.138 Uiso 1 1 calc R U . . .
H18C H 0.286230 0.672961 0.788055 0.138 Uiso 1 1 calc R U . . .
C19 C 0.1403(3) 0.5829(4) 0.6715(6) 0.0798(18) Uani 1 1 d . . . . .
H19A H 0.138998 0.625270 0.740659 0.120 Uiso 1 1 calc R U . . .
H19B H 0.152511 0.533502 0.724925 0.120 Uiso 1 1 calc R U . . .
H19C H 0.087661 0.579021 0.600932 0.120 Uiso 1 1 calc R U . . .
C20 C 0.1849(4) 0.6991(3) 0.4880(7) 0.091(2) Uani 1 1 d . . . . .
H20A H 0.138909 0.691103 0.403558 0.136 Uiso 1 1 calc R U . . .
H20B H 0.229063 0.724005 0.455733 0.136 Uiso 1 1 calc R U . . .
H20C H 0.168594 0.732738 0.559473 0.136 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
Te1 C3 2.136(4) . ?
Te1 Fe1 2.6456(6) . ?
Te2 C9 2.140(5) . ?
Te2 Fe1 2.6440(7) . ?
Fe1 C2 1.741(5) . ?
Fe1 C1 1.749(5) . ?
Fe1 P1 2.2784(14) . ?
Fe1 P2 2.2784(14) . ?
O1 C1 1.149(5) . ?
O2 C2 1.156(5) . ?
P1 C16 1.805(5) . ?
P1 C17 1.813(5) . ?
P1 C15 1.813(5) . ?
P2 C20 1.816(6) . ?
P2 C19 1.818(6) . ?
P2 C18 1.832(5) . ?
C3 C8 1.376(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.352(7) . ?
C9 C10 1.366(7) . ?
C10 C11 1.396(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.345(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Te1 Fe1 105.56(11) . . ?
C9 Te2 Fe1 106.53(12) . . ?
C2 Fe1 C1 94.7(2) . . ?
C2 Fe1 P1 88.89(18) . . ?
C1 Fe1 P1 93.38(16) . . ?
C2 Fe1 P2 90.50(18) . . ?
C1 Fe1 P2 90.79(16) . . ?
P1 Fe1 P2 175.82(5) . . ?
C2 Fe1 Te2 176.64(16) . . ?
C1 Fe1 Te2 88.16(16) . . ?
P1 Fe1 Te2 92.79(4) . . ?
P2 Fe1 Te2 87.61(4) . . ?
C2 Fe1 Te1 93.96(15) . . ?
C1 Fe1 Te1 171.30(16) . . ?
P1 Fe1 Te1 85.62(4) . . ?
P2 Fe1 Te1 90.29(4) . . ?
Te2 Fe1 Te1 83.268(19) . . ?
C16 P1 C17 101.3(3) . . ?
C16 P1 C15 102.6(3) . . ?
C17 P1 C15 101.7(3) . . ?
C16 P1 Fe1 120.52(19) . . ?
C17 P1 Fe1 114.7(2) . . ?
C15 P1 Fe1 113.53(19) . . ?
C20 P2 C19 101.2(3) . . ?
C20 P2 C18 101.9(3) . . ?
C19 P2 C18 100.3(3) . . ?
C20 P2 Fe1 113.6(2) . . ?
C19 P2 Fe1 122.5(2) . . ?
C18 P2 Fe1 114.4(2) . . ?
O1 C1 Fe1 178.3(5) . . ?
O2 C2 Fe1 175.8(4) . . ?
C8 C3 C4 119.0(4) . . ?
C8 C3 Te1 121.7(3) . . ?
C4 C3 Te1 119.3(3) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C3 C8 C7 120.7(5) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C14 C9 C10 118.7(5) . . ?
C14 C9 Te2 122.1(4) . . ?
C10 C9 Te2 119.0(4) . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.5(7) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.9(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.8(6) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -1.0(7) . . . . ?
Te1 C3 C4 C5 179.9(4) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C4 C5 C6 C7 1.4(8) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C4 C3 C8 C7 2.3(7) . . . . ?
Te1 C3 C8 C7 -178.7(4) . . . . ?
C6 C7 C8 C3 -1.8(8) . . . . ?
C14 C9 C10 C11 1.4(10) . . . . ?
Te2 C9 C10 C11 176.9(6) . . . . ?
C9 C10 C11 C12 0.5(12) . . . . ?
C10 C11 C12 C13 -1.3(13) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C10 C9 C14 C13 -2.3(9) . . . . ?
Te2 C9 C14 C13 -177.8(5) . . . . ?
C12 C13 C14 C9 1.5(11) . . . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_190403a
_database_code_depnum_ccdc_archive 'CCDC 1985761'
loop_
_audit_author_name
_audit_author_address
'liaocheng university'
;liaocheng university
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-04-27 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            'C20 H26 F2 Fe O2 P2 Te2'
_chemical_formula_weight         709.40

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'
F F 0.0171 0.0103 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5443(8)
_cell_length_b                   11.4210(9)
_cell_length_c                   12.3027(11)
_cell_angle_alpha                73.951(2)
_cell_angle_beta                 76.513(2)
_cell_angle_gamma                66.4360(10)
_cell_volume                     1292.38(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2289
_cell_measurement_theta_min      2.554
_cell_measurement_theta_max      25.89

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.947
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6503
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4471
_reflns_number_gt                3085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0244P)²] 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         4471
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.19090(8) 0.25118(7) 0.22936(6) 0.0517(2) Uani 1 1 d . . . . .
Te1 Te 0.03712(4) 0.26748(4) 0.43215(3) 0.06532(15) Uani 1 1 d . . . . .
Te2 Te 0.39070(4) 0.22714(4) 0.33823(3) 0.06243(14) Uani 1 1 d . . . . .
F1 F -0.5657(4) 0.6312(4) 0.3339(4) 0.1148(15) Uani 1 1 d . . . . .
F2 F 0.9561(4) -0.1144(4) 0.1015(4) 0.1110(14) Uani 1 1 d . . . . .
O1 O 0.3730(5) 0.2276(4) 0.0141(4) 0.0940(15) Uani 1 1 d . . . . .
O2 O -0.0467(5) 0.2805(4) 0.1312(4) 0.0840(14) Uani 1 1 d . . . . .
P1 P 0.14277(17) 0.47109(14) 0.18636(13) 0.0613(4) Uani 1 1 d . . . . .
P2 P 0.24167(17) 0.03100(15) 0.27844(14) 0.0630(4) Uani 1 1 d . . . . .
C1 C 0.3051(6) 0.2361(5) 0.1005(6) 0.0695(18) Uani 1 1 d . . . . .
C2 C 0.0445(7) 0.2698(5) 0.1713(5) 0.0613(16) Uani 1 1 d . . . . .
C3 C -0.1678(6) 0.3916(6) 0.3968(5) 0.0637(17) Uani 1 1 d . . . . .
C4 C -0.2264(6) 0.5167(6) 0.4191(5) 0.0640(16) Uani 1 1 d . . . . .
H4 H -0.174104 0.546674 0.448559 0.077 Uiso 1 1 calc R U . . .
C5 C -0.3596(7) 0.5972(6) 0.3989(5) 0.0745(18) Uani 1 1 d . . . . .
H5 H -0.398012 0.680496 0.414776 0.089 Uiso 1 1 calc R U . . .
C6 C -0.4337(7) 0.5519(7) 0.3552(6) 0.080(2) Uani 1 1 d . . . . .
C7 C -0.3822(7) 0.4316(7) 0.3310(6) 0.080(2) Uani 1 1 d . . . . .
H7 H -0.435198 0.403921 0.299968 0.096 Uiso 1 1 calc R U . . .
C8 C -0.2485(7) 0.3506(6) 0.3535(5) 0.0701(17) Uani 1 1 d . . . . .
H8 H -0.212431 0.266755 0.339094 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5824(6) 0.1112(5) 0.2556(5) 0.0603(15) Uani 1 1 d . . . . .
C10 C 0.6400(7) 0.1579(6) 0.1480(5) 0.0736(18) Uani 1 1 d . . . . .
H10 H 0.594088 0.242331 0.110194 0.088 Uiso 1 1 calc R U . . .
C11 C 0.7663(7) 0.0807(7) 0.0947(6) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.803697 0.111502 0.021304 0.101 Uiso 1 1 calc R U . . .
C12 C 0.8324(6) -0.0408(7) 0.1537(7) 0.0777(19) Uani 1 1 d . . . . .
C13 C 0.7823(7) -0.0892(6) 0.2594(6) 0.081(2) Uani 1 1 d . . . . .
H13 H 0.830394 -0.172757 0.297561 0.097 Uiso 1 1 calc R U . . .
C14 C 0.6568(6) -0.0113(6) 0.3101(5) 0.0708(17) Uani 1 1 d . . . . .
H14 H 0.621719 -0.043336 0.383960 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2600(7) 0.5244(6) 0.0671(5) 0.088(2) Uani 1 1 d . . . . .
H15A H 0.225556 0.618028 0.046963 0.133 Uiso 1 1 calc R U . . .
H15B H 0.264703 0.489991 0.002724 0.133 Uiso 1 1 calc R U . . .
H15C H 0.351568 0.493307 0.088593 0.133 Uiso 1 1 calc R U . . .
C16 C 0.1412(7) 0.5560(6) 0.2913(5) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.110908 0.648111 0.260138 0.127 Uiso 1 1 calc R U . . .
H16B H 0.233531 0.526117 0.310854 0.127 Uiso 1 1 calc R U . . .
H16C H 0.078181 0.538710 0.358449 0.127 Uiso 1 1 calc R U . . .
C17 C -0.0267(6) 0.5690(5) 0.1391(5) 0.0705(17) Uani 1 1 d . . . . .
H17A H -0.099287 0.563776 0.201881 0.106 Uiso 1 1 calc R U . . .
H17B H -0.036962 0.536704 0.078659 0.106 Uiso 1 1 calc R U . . .
H17C H -0.033281 0.658266 0.111742 0.106 Uiso 1 1 calc R U . . .
C18 C 0.2906(7) -0.0612(6) 0.4168(5) 0.086(2) Uani 1 1 d . . . . .
H18A H 0.217476 -0.027053 0.475403 0.128 Uiso 1 1 calc R U . . .
H18B H 0.375337 -0.054319 0.425702 0.128 Uiso 1 1 calc R U . . .
H18C H 0.305130 -0.151129 0.423019 0.128 Uiso 1 1 calc R U . . .
C19 C 0.3845(7) -0.0585(6) 0.1822(6) 0.091(2) Uani 1 1 d . . . . .
H19A H 0.468464 -0.046135 0.184886 0.137 Uiso 1 1 calc R U . . .
H19B H 0.361828 -0.026856 0.105653 0.137 Uiso 1 1 calc R U . . .
H19C H 0.398455 -0.149787 0.205244 0.137 Uiso 1 1 calc R U . . .
C20 C 0.1004(8) -0.0186(6) 0.2730(7) 0.105(3) Uani 1 1 d . . . . .
H20A H 0.125217 -0.110694 0.302825 0.158 Uiso 1 1 calc R U . . .
H20B H 0.084094 0.001019 0.195308 0.158 Uiso 1 1 calc R U . . .
H20C H 0.017153 0.027761 0.318060 0.158 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 1.757(6) . ?
Fe1 C2 1.762(7) . ?
Fe1 P2 2.2824(17) . ?
Fe1 P1 2.2841(17) . ?
Fe1 Te2 2.6378(9) . ?
Fe1 Te1 2.6489(8) . ?
Te1 C3 2.125(6) . ?
Te2 C9 2.126(5) . ?
F1 C6 1.363(7) . ?
F2 C12 1.360(7) . ?
O1 C1 1.139(6) . ?
O2 C2 1.131(7) . ?
P1 C16 1.809(6) . ?
P1 C17 1.819(6) . ?
P1 C15 1.821(6) . ?
P2 C18 1.805(6) . ?
P2 C20 1.812(7) . ?
P2 C19 1.823(6) . ?
C3 C8 1.376(8) . ?
C3 C4 1.390(8) . ?
C4 C5 1.372(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.351(9) . ?
C7 C8 1.385(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.368(7) . ?
C9 C10 1.378(7) . ?
C10 C11 1.397(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.338(8) . ?
C13 C14 1.383(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 94.5(3) . . ?
C1 Fe1 P2 91.17(19) . . ?
C2 Fe1 P2 89.57(18) . . ?
C1 Fe1 P1 89.96(19) . . ?
C2 Fe1 P1 92.13(19) . . ?
P2 Fe1 P1 177.88(7) . . ?
C1 Fe1 Te2 92.0(2) . . ?
C2 Fe1 Te2 173.46(19) . . ?
P2 Fe1 Te2 90.59(5) . . ?
P1 Fe1 Te2 87.57(5) . . ?
C1 Fe1 Te1 175.3(2) . . ?
C2 Fe1 Te1 90.12(19) . . ?
P2 Fe1 Te1 87.92(5) . . ?
P1 Fe1 Te1 90.81(5) . . ?
Te2 Fe1 Te1 83.36(3) . . ?
C3 Te1 Fe1 105.08(15) . . ?
C9 Te2 Fe1 107.02(16) . . ?
C16 P1 C17 101.0(3) . . ?
C16 P1 C15 101.3(3) . . ?
C17 P1 C15 101.6(3) . . ?
C16 P1 Fe1 121.4(2) . . ?
C17 P1 Fe1 114.5(2) . . ?
C15 P1 Fe1 114.3(2) . . ?
C18 P2 C20 101.0(3) . . ?
C18 P2 C19 102.1(3) . . ?
C20 P2 C19 102.7(4) . . ?
C18 P2 Fe1 121.2(2) . . ?
C20 P2 Fe1 114.2(2) . . ?
C19 P2 Fe1 113.3(2) . . ?
O1 C1 Fe1 176.2(6) . . ?
O2 C2 Fe1 177.8(6) . . ?
C8 C3 C4 117.5(6) . . ?
C8 C3 Te1 121.6(5) . . ?
C4 C3 Te1 120.9(5) . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C7 C6 C5 122.9(6) . . ?
C7 C6 F1 118.3(7) . . ?
C5 C6 F1 118.8(7) . . ?
C6 C7 C8 118.3(7) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C3 C8 C7 121.4(6) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C14 C9 C10 117.3(5) . . ?
C14 C9 Te2 120.8(4) . . ?
C10 C9 Te2 121.8(4) . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 117.8(6) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C13 C12 C11 123.1(6) . . ?
C13 C12 F2 119.6(7) . . ?
C11 C12 F2 117.3(7) . . ?
C12 C13 C14 118.0(6) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C9 C14 C13 122.5(6) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -0.1(8) . . . . ?
Te1 C3 C4 C5 -178.7(4) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 0.0(10) . . . . ?
C4 C5 C6 F1 -179.5(5) . . . . ?
C5 C6 C7 C8 1.0(10) . . . . ?
F1 C6 C7 C8 -179.5(5) . . . . ?
C4 C3 C8 C7 1.2(9) . . . . ?
Te1 C3 C8 C7 179.7(4) . . . . ?
C6 C7 C8 C3 -1.6(9) . . . . ?
C14 C9 C10 C11 3.0(10) . . . . ?
Te2 C9 C10 C11 179.9(5) . . . . ?
C9 C10 C11 C12 -1.8(10) . . . . ?
C10 C11 C12 C13 0.1(11) . . . . ?
C10 C11 C12 F2 -179.2(6) . . . . ?
C11 C12 C13 C14 0.3(11) . . . . ?
F2 C12 C13 C14 179.5(6) . . . . ?
C10 C9 C14 C13 -2.6(10) . . . . ?
Te2 C9 C14 C13 -179.6(5) . . . . ?
C12 C13 C14 C9 1.1(10) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_191031c
_database_code_depnum_ccdc_archive 'CCDC 1985762'
loop_
_audit_author_name
_audit_author_address
'liaocheng university'
;liaocheng university
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-04-27 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            'C52 H38 F2 Fe2 O4 P2 Te2'
_chemical_formula_weight         1193.66

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'
F F 0.0171 0.0103 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.7523(13)
_cell_length_b                   18.9568(16)
_cell_length_c                   17.0727(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.237(3)
_cell_angle_gamma                90
_cell_volume                     4842.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4076
_cell_measurement_theta_min      2.489
_cell_measurement_theta_max      27.70

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24398
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8538
_reflns_number_gt                5496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0351P)²] 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         8538
_refine_ls_number_parameters     577
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.021
_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
Te1 Te 1.06095(3) 0.20853(2) 0.26322(2) 0.05368(15) Uani 1 1 d . . . . .
Te2 Te 0.88262(3) 0.21855(2) 0.09659(2) 0.05078(14) Uani 1 1 d . . . . .
Fe1 Fe 1.02129(6) 0.13728(4) 0.12808(5) 0.0467(2) Uani 1 1 d . . . . .
Fe2 Fe 0.91591(6) 0.13436(4) 0.22250(5) 0.0487(2) Uani 1 1 d . . . . .
O1 O 0.9190(3) 0.0298(2) 0.0146(3) 0.0739(14) Uani 1 1 d . . . . .
O2 O 1.1404(3) 0.0236(3) 0.2099(3) 0.0889(17) Uani 1 1 d . . . . .
O3 O 0.7830(4) 0.0361(3) 0.1239(3) 0.102(2) Uani 1 1 d . . . . .
O4 O 0.9971(4) 0.0107(3) 0.3164(3) 0.106(2) Uani 1 1 d . . . . .
P1 P 1.10295(11) 0.19005(8) 0.05518(9) 0.0471(4) Uani 1 1 d . . . . .
P2 P 0.84060(11) 0.18275(8) 0.30317(9) 0.0486(4) Uani 1 1 d . . . . .
F1 F 0.5663(3) 0.0912(3) -0.1886(3) 0.1142(16) Uani 1 1 d . . . . .
F2 F 1.3810(3) 0.0777(3) 0.5416(3) 0.1210(18) Uani 1 1 d . . . . .
C1 C 0.9597(4) 0.0738(3) 0.0571(4) 0.0538(16) Uani 1 1 d . . . . .
C2 C 1.0956(5) 0.0701(4) 0.1779(4) 0.0617(18) Uani 1 1 d . . . . .
C3 C 0.8334(5) 0.0769(4) 0.1617(4) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.9672(5) 0.0620(4) 0.2823(4) 0.0663(19) Uani 1 1 d . . . . .
C5 C 1.1679(5) 0.1583(3) 0.3559(4) 0.0593(18) Uani 1 1 d . . . . .
C6 C 1.2529(5) 0.1649(4) 0.3540(4) 0.075(2) Uani 1 1 d . . . . .
H6 H 1.263948 0.188839 0.310638 0.090 Uiso 1 1 calc R U . . .
C7 C 1.3240(5) 0.1360(4) 0.4168(5) 0.086(2) Uani 1 1 d . . . . .
H7 H 1.381923 0.139419 0.414063 0.103 Uiso 1 1 calc R U . . .
C8 C 1.3094(6) 0.1038(4) 0.4798(5) 0.078(2) Uani 1 1 d . . . . .
C9 C 1.2266(7) 0.0975(6) 0.4867(5) 0.126(4) Uani 1 1 d . . . . .
H9 H 1.217376 0.075534 0.532085 0.151 Uiso 1 1 calc R U . . .
C10 C 1.1551(5) 0.1251(5) 0.4229(5) 0.100(3) Uani 1 1 d . . . . .
H10 H 1.097399 0.120891 0.426024 0.120 Uiso 1 1 calc R U . . .
C11 C 0.7749(4) 0.1751(3) -0.0019(3) 0.0505(16) Uani 1 1 d . . . . .
C12 C 0.6896(5) 0.1754(4) 0.0039(4) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.678869 0.194892 0.049912 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6191(5) 0.1462(4) -0.0594(5) 0.080(2) Uani 1 1 d . . . . .
H13 H 0.561656 0.144727 -0.055339 0.097 Uiso 1 1 calc R U . . .
C14 C 0.6361(6) 0.1202(4) -0.1267(5) 0.079(2) Uani 1 1 d . . . . .
C15 C 0.7187(6) 0.1217(4) -0.1362(5) 0.085(2) Uani 1 1 d . . . . .
H15 H 0.727838 0.104317 -0.183806 0.102 Uiso 1 1 calc R U . . .
C16 C 0.7892(5) 0.1500(4) -0.0729(4) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.846062 0.151983 -0.078320 0.089 Uiso 1 1 calc R U . . .
C17 C 1.2054(4) 0.1423(3) 0.0568(4) 0.0541(16) Uani 1 1 d . . . . .
C18 C 1.2635(5) 0.1213(4) 0.1336(4) 0.075(2) Uani 1 1 d . . . . .
H18 H 1.250326 0.132793 0.181510 0.090 Uiso 1 1 calc R U . . .
C19 C 1.3402(5) 0.0838(5) 0.1389(6) 0.095(3) Uani 1 1 d . . . . .
H19 H 1.378737 0.070565 0.190157 0.114 Uiso 1 1 calc R U . . .
C20 C 1.3600(6) 0.0657(4) 0.0676(7) 0.097(3) Uani 1 1 d . . . . .
H20 H 1.410601 0.039150 0.070826 0.117 Uiso 1 1 calc R U . . .
C21 C 1.3046(5) 0.0872(4) -0.0073(6) 0.088(3) Uani 1 1 d . . . . .
H21 H 1.318623 0.076513 -0.054913 0.105 Uiso 1 1 calc R U . . .
C22 C 1.2280(5) 0.1247(4) -0.0128(4) 0.0678(19) Uani 1 1 d . . . . .
H22 H 1.190654 0.138493 -0.064356 0.081 Uiso 1 1 calc R U . . .
C23 C 1.1465(4) 0.2803(3) 0.0835(3) 0.0516(16) Uani 1 1 d . . . . .
C24 C 1.2317(5) 0.3012(4) 0.0856(4) 0.0661(19) Uani 1 1 d . . . . .
H24 H 1.269797 0.268418 0.073517 0.079 Uiso 1 1 calc R U . . .
C25 C 1.2612(6) 0.3694(4) 0.1054(4) 0.080(2) Uani 1 1 d . . . . .
H25 H 1.318815 0.381793 0.107059 0.097 Uiso 1 1 calc R U . . .
C26 C 1.2062(6) 0.4193(4) 0.1227(4) 0.078(2) Uani 1 1 d . . . . .
H26 H 1.226350 0.465201 0.136383 0.094 Uiso 1 1 calc R U . . .
C27 C 1.1209(6) 0.4001(4) 0.1195(4) 0.074(2) Uani 1 1 d . . . . .
H27 H 1.082798 0.433671 0.129917 0.089 Uiso 1 1 calc R U . . .
C28 C 1.0907(5) 0.3311(4) 0.1008(4) 0.0674(19) Uani 1 1 d . . . . .
H28 H 1.033276 0.318899 0.099934 0.081 Uiso 1 1 calc R U . . .
C29 C 1.0438(4) 0.1987(3) -0.0567(3) 0.0472(15) Uani 1 1 d . . . . .
C30 C 1.0299(5) 0.2629(4) -0.0966(4) 0.0628(18) Uani 1 1 d . . . . .
H30 H 1.053775 0.303487 -0.067521 0.075 Uiso 1 1 calc R U . . .
C31 C 0.9806(5) 0.2679(4) -0.1798(4) 0.075(2) Uani 1 1 d . . . . .
H31 H 0.970549 0.311732 -0.205566 0.090 Uiso 1 1 calc R U . . .
C32 C 0.9470(5) 0.2081(4) -0.2237(4) 0.069(2) Uani 1 1 d . . . . .
H32 H 0.914347 0.211464 -0.279346 0.082 Uiso 1 1 calc R U . . .
C33 C 0.9612(5) 0.1436(4) -0.1861(4) 0.0661(19) Uani 1 1 d . . . . .
H33 H 0.938627 0.103086 -0.216110 0.079 Uiso 1 1 calc R U . . .
C34 C 1.0098(4) 0.1387(3) -0.1021(4) 0.0613(18) Uani 1 1 d . . . . .
H34 H 1.019307 0.094739 -0.076554 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7384(4) 0.1354(3) 0.3038(4) 0.0538(16) Uani 1 1 d . . . . .
C36 C 0.7220(5) 0.1137(3) 0.3756(4) 0.0667(19) Uani 1 1 d . . . . .
H36 H 0.763258 0.124367 0.426503 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6459(6) 0.0769(4) 0.3727(6) 0.085(2) Uani 1 1 d . . . . .
H37 H 0.636550 0.062758 0.421507 0.102 Uiso 1 1 calc R U . . .
C38 C 0.5838(6) 0.0608(4) 0.2987(7) 0.090(3) Uani 1 1 d . . . . .
H38 H 0.533238 0.034732 0.297034 0.108 Uiso 1 1 calc R U . . .
C39 C 0.5968(5) 0.0833(4) 0.2270(6) 0.089(2) Uani 1 1 d . . . . .
H39 H 0.554033 0.073994 0.176499 0.107 Uiso 1 1 calc R U . . .
C40 C 0.6744(5) 0.1204(4) 0.2298(5) 0.077(2) Uani 1 1 d . . . . .
H40 H 0.682975 0.135179 0.180885 0.092 Uiso 1 1 calc R U . . .
C41 C 0.7988(4) 0.2739(3) 0.2797(3) 0.0521(16) Uani 1 1 d . . . . .
C42 C 0.7147(4) 0.2950(3) 0.2786(4) 0.0595(17) Uani 1 1 d . . . . .
H42 H 0.676130 0.262478 0.290337 0.071 Uiso 1 1 calc R U . . .
C43 C 0.6869(5) 0.3643(4) 0.2601(4) 0.070(2) Uani 1 1 d . . . . .
H43 H 0.629749 0.377964 0.258793 0.084 Uiso 1 1 calc R U . . .
C44 C 0.7443(6) 0.4126(4) 0.2437(4) 0.076(2) Uani 1 1 d . . . . .
H44 H 0.725720 0.458926 0.230914 0.091 Uiso 1 1 calc R U . . .
C45 C 0.8282(6) 0.3929(4) 0.2461(4) 0.080(2) Uani 1 1 d . . . . .
H45 H 0.866768 0.425911 0.235226 0.096 Uiso 1 1 calc R U . . .
C46 C 0.8564(5) 0.3241(3) 0.2647(4) 0.0680(19) Uani 1 1 d . . . . .
H46 H 0.914140 0.311209 0.267117 0.082 Uiso 1 1 calc R U . . .
C47 C 0.9026(4) 0.1872(4) 0.4143(3) 0.0580(18) Uani 1 1 d . . . . .
C48 C 0.9400(5) 0.1257(5) 0.4550(4) 0.093(3) Uani 1 1 d . . . . .
H48 H 0.931934 0.083139 0.426467 0.112 Uiso 1 1 calc R U . . .
C49 C 0.9897(6) 0.1274(6) 0.5387(6) 0.105(3) Uani 1 1 d . U . . .
H49 H 1.015027 0.086491 0.566319 0.125 Uiso 1 1 calc R U . . .
C50 C 1.0004(6) 0.1923(7) 0.5801(5) 0.115(4) Uani 1 1 d . . . . .
H50 H 1.033860 0.194100 0.635616 0.138 Uiso 1 1 calc R U . . .
C51 C 0.9642(6) 0.2511(6) 0.5423(5) 0.107(3) Uani 1 1 d . . . . .
H51 H 0.971884 0.293437 0.571170 0.129 Uiso 1 1 calc R U . . .
C52 C 0.9149(5) 0.2490(4) 0.4598(4) 0.078(2) Uani 1 1 d . . . . .
H52 H 0.889212 0.290439 0.433857 0.094 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
Te1 C5 2.140(6) . ?
Te1 Fe1 2.5759(9) . ?
Te1 Fe2 2.5856(10) . ?
Te2 C11 2.144(6) . ?
Te2 Fe1 2.5883(9) . ?
Te2 Fe2 2.5956(9) . ?
Fe1 C2 1.759(8) . ?
Fe1 C1 1.767(7) . ?
Fe1 P1 2.2817(18) . ?
Fe1 Fe2 2.6517(12) . ?
Fe2 C4 1.749(7) . ?
Fe2 C3 1.763(8) . ?
Fe2 P2 2.2735(18) . ?
O1 C1 1.158(7) . ?
O2 C2 1.155(7) . ?
O3 C3 1.151(7) . ?
O4 C4 1.156(7) . ?
P1 C17 1.843(6) . ?
P1 C23 1.851(6) . ?
P1 C29 1.852(6) . ?
P2 C47 1.844(6) . ?
P2 C35 1.847(6) . ?
P2 C41 1.847(6) . ?
F1 C14 1.378(8) . ?
F2 C8 1.373(8) . ?
C5 C6 1.356(8) . ?
C5 C10 1.375(9) . ?
C6 C7 1.398(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.318(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.351(10) . ?
C9 C10 1.400(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.378(8) . ?
C11 C16 1.386(8) . ?
C12 C13 1.399(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(10) . ?
C15 C16 1.391(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.384(8) . ?
C17 C18 1.401(8) . ?
C18 C19 1.381(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.389(9) . ?
C23 C28 1.396(8) . ?
C24 C25 1.380(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.379(8) . ?
C29 C34 1.386(8) . ?
C30 C31 1.392(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.376(9) . ?
C35 C36 1.392(8) . ?
C36 C37 1.374(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.397(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.378(8) . ?
C41 C46 1.393(8) . ?
C42 C43 1.390(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.384(9) . ?
C47 C48 1.392(9) . ?
C48 C49 1.398(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.402(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.324(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(9) . ?
C51 H51 0.9300 . ?
C52 H52 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
C5 Te1 Fe1 110.06(17) . . ?
C5 Te1 Fe2 112.43(18) . . ?
Fe1 Te1 Fe2 61.83(3) . . ?
C11 Te2 Fe1 110.11(16) . . ?
C11 Te2 Fe2 108.57(15) . . ?
Fe1 Te2 Fe2 61.53(3) . . ?
C2 Fe1 C1 88.7(3) . . ?
C2 Fe1 P1 100.3(2) . . ?
C1 Fe1 P1 101.9(2) . . ?
C2 Fe1 Te1 90.5(2) . . ?
C1 Fe1 Te1 154.0(2) . . ?
P1 Fe1 Te1 103.80(5) . . ?
C2 Fe1 Te2 157.3(2) . . ?
C1 Fe1 Te2 91.0(2) . . ?
P1 Fe1 Te2 102.06(5) . . ?
Te1 Fe1 Te2 80.00(3) . . ?
C2 Fe1 Fe2 98.0(2) . . ?
C1 Fe1 Fe2 95.1(2) . . ?
P1 Fe1 Fe2 155.19(6) . . ?
Te1 Fe1 Fe2 59.27(3) . . ?
Te2 Fe1 Fe2 59.37(3) . . ?
C4 Fe2 C3 88.8(3) . . ?
C4 Fe2 P2 101.3(2) . . ?
C3 Fe2 P2 100.2(2) . . ?
C4 Fe2 Te1 93.5(2) . . ?
C3 Fe2 Te1 157.0(2) . . ?
P2 Fe2 Te1 101.68(5) . . ?
C4 Fe2 Te2 154.4(2) . . ?
C3 Fe2 Te2 88.4(2) . . ?
P2 Fe2 Te2 104.19(5) . . ?
Te1 Fe2 Te2 79.68(3) . . ?
C4 Fe2 Fe1 96.2(2) . . ?
C3 Fe2 Fe1 98.1(2) . . ?
P2 Fe2 Fe1 154.75(6) . . ?
Te1 Fe2 Fe1 58.91(3) . . ?
Te2 Fe2 Fe1 59.10(3) . . ?
C17 P1 C23 101.5(3) . . ?
C17 P1 C29 102.4(3) . . ?
C23 P1 C29 102.3(3) . . ?
C17 P1 Fe1 114.6(2) . . ?
C23 P1 Fe1 119.3(2) . . ?
C29 P1 Fe1 114.45(19) . . ?
C47 P2 C35 101.4(3) . . ?
C47 P2 C41 102.6(3) . . ?
C35 P2 C41 101.7(3) . . ?
C47 P2 Fe2 115.7(2) . . ?
C35 P2 Fe2 115.4(2) . . ?
C41 P2 Fe2 117.7(2) . . ?
O1 C1 Fe1 175.9(6) . . ?
O2 C2 Fe1 176.3(6) . . ?
O3 C3 Fe2 175.9(7) . . ?
O4 C4 Fe2 174.3(7) . . ?
C6 C5 C10 117.7(7) . . ?
C6 C5 Te1 119.7(5) . . ?
C10 C5 Te1 122.2(6) . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.3(8) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 122.2(7) . . ?
C7 C8 F2 118.9(8) . . ?
C9 C8 F2 119.0(8) . . ?
C8 C9 C10 117.6(7) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C5 C10 C9 121.8(8) . . ?
C5 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C16 119.5(6) . . ?
C12 C11 Te2 119.5(5) . . ?
C16 C11 Te2 120.9(5) . . ?
C11 C12 C13 119.9(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 118.8(7) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 122.9(7) . . ?
C13 C14 F1 118.3(8) . . ?
C15 C14 F1 118.8(8) . . ?
C14 C15 C16 118.5(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 120.2(7) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 117.9(6) . . ?
C22 C17 P1 124.3(5) . . ?
C18 C17 P1 117.8(5) . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.6(8) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.5(8) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 121.3(7) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 C28 117.7(6) . . ?
C24 C23 P1 123.1(5) . . ?
C28 C23 P1 119.1(5) . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 118.7(7) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 121.1(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 120.2(7) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 118.3(6) . . ?
C30 C29 P1 122.6(5) . . ?
C34 C29 P1 119.1(5) . . ?
C29 C30 C31 121.1(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 119.8(6) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.6(6) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C40 C35 C36 117.6(6) . . ?
C40 C35 P2 119.0(5) . . ?
C36 C35 P2 123.4(5) . . ?
C37 C36 C35 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 120.7(8) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.4(8) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 120.0(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 121.1(7) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C46 118.5(6) . . ?
C42 C41 P2 123.4(5) . . ?
C46 C41 P2 118.0(5) . . ?
C41 C42 C43 120.7(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.6(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 120.4(7) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.3(7) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.4(7) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C52 C47 C48 117.8(6) . . ?
C52 C47 P2 123.5(6) . . ?
C48 C47 P2 118.7(6) . . ?
C47 C48 C49 120.3(8) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 118.4(9) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 121.8(9) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C52 119.5(10) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C51 C52 C47 122.1(8) . . ?
C51 C52 H52 118.9 . . ?
C47 C52 H52 118.9 . . ?

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
C10 C5 C6 C7 2.7(11) . . . . ?
Te1 C5 C6 C7 176.2(5) . . . . ?
C5 C6 C7 C8 -2.1(12) . . . . ?
C6 C7 C8 C9 -0.1(14) . . . . ?
C6 C7 C8 F2 -178.2(7) . . . . ?
C7 C8 C9 C10 1.4(15) . . . . ?
F2 C8 C9 C10 179.5(8) . . . . ?
C6 C5 C10 C9 -1.4(13) . . . . ?
Te1 C5 C10 C9 -174.6(7) . . . . ?
C8 C9 C10 C5 -0.7(15) . . . . ?
C16 C11 C12 C13 4.1(10) . . . . ?
Te2 C11 C12 C13 -179.0(5) . . . . ?
C11 C12 C13 C14 -2.1(11) . . . . ?
C12 C13 C14 C15 -0.7(12) . . . . ?
C12 C13 C14 F1 179.6(6) . . . . ?
C13 C14 C15 C16 1.4(12) . . . . ?
F1 C14 C15 C16 -178.9(6) . . . . ?
C12 C11 C16 C15 -3.4(10) . . . . ?
Te2 C11 C16 C15 179.8(5) . . . . ?
C14 C15 C16 C11 0.6(11) . . . . ?
C23 P1 C17 C22 -101.5(6) . . . . ?
C29 P1 C17 C22 4.1(6) . . . . ?
Fe1 P1 C17 C22 128.6(5) . . . . ?
C23 P1 C17 C18 79.7(5) . . . . ?
C29 P1 C17 C18 -174.8(5) . . . . ?
Fe1 P1 C17 C18 -50.3(6) . . . . ?
C22 C17 C18 C19 -0.6(10) . . . . ?
P1 C17 C18 C19 178.3(6) . . . . ?
C17 C18 C19 C20 -0.7(12) . . . . ?
C18 C19 C20 C21 2.1(13) . . . . ?
C19 C20 C21 C22 -2.0(13) . . . . ?
C20 C21 C22 C17 0.7(12) . . . . ?
C18 C17 C22 C21 0.6(10) . . . . ?
P1 C17 C22 C21 -178.2(5) . . . . ?
C17 P1 C23 C24 11.7(6) . . . . ?
C29 P1 C23 C24 -93.9(5) . . . . ?
Fe1 P1 C23 C24 138.6(4) . . . . ?
C17 P1 C23 C28 -170.7(5) . . . . ?
C29 P1 C23 C28 83.8(5) . . . . ?
Fe1 P1 C23 C28 -43.7(5) . . . . ?
C28 C23 C24 C25 0.9(9) . . . . ?
P1 C23 C24 C25 178.6(5) . . . . ?
C23 C24 C25 C26 -0.8(11) . . . . ?
C24 C25 C26 C27 -0.4(11) . . . . ?
C25 C26 C27 C28 1.4(11) . . . . ?
C26 C27 C28 C23 -1.2(10) . . . . ?
C24 C23 C28 C27 0.0(9) . . . . ?
P1 C23 C28 C27 -177.8(5) . . . . ?
C17 P1 C29 C30 -113.6(5) . . . . ?
C23 P1 C29 C30 -8.7(6) . . . . ?
Fe1 P1 C29 C30 121.8(5) . . . . ?
C17 P1 C29 C34 68.3(5) . . . . ?
C23 P1 C29 C34 173.2(5) . . . . ?
Fe1 P1 C29 C34 -56.3(5) . . . . ?
C34 C29 C30 C31 1.9(10) . . . . ?
P1 C29 C30 C31 -176.2(5) . . . . ?
C29 C30 C31 C32 -1.6(11) . . . . ?
C30 C31 C32 C33 0.3(11) . . . . ?
C31 C32 C33 C34 0.5(11) . . . . ?
C30 C29 C34 C33 -1.1(9) . . . . ?
P1 C29 C34 C33 177.1(5) . . . . ?
C32 C33 C34 C29 -0.1(10) . . . . ?
C47 P2 C35 C40 -178.8(5) . . . . ?
C41 P2 C35 C40 75.6(6) . . . . ?
Fe2 P2 C35 C40 -53.0(6) . . . . ?
C47 P2 C35 C36 1.2(6) . . . . ?
C41 P2 C35 C36 -104.4(5) . . . . ?
Fe2 P2 C35 C36 127.0(5) . . . . ?
C40 C35 C36 C37 1.9(10) . . . . ?
P2 C35 C36 C37 -178.2(5) . . . . ?
C35 C36 C37 C38 -0.3(11) . . . . ?
C36 C37 C38 C39 -1.7(12) . . . . ?
C37 C38 C39 C40 2.1(12) . . . . ?
C36 C35 C40 C39 -1.4(10) . . . . ?
P2 C35 C40 C39 178.6(5) . . . . ?
C38 C39 C40 C35 -0.5(12) . . . . ?
C47 P2 C41 C42 -95.5(5) . . . . ?
C35 P2 C41 C42 9.2(6) . . . . ?
Fe2 P2 C41 C42 136.3(4) . . . . ?
C47 P2 C41 C46 82.7(5) . . . . ?
C35 P2 C41 C46 -172.6(5) . . . . ?
Fe2 P2 C41 C46 -45.5(5) . . . . ?
C46 C41 C42 C43 2.1(9) . . . . ?
P2 C41 C42 C43 -179.7(5) . . . . ?
C41 C42 C43 C44 -0.8(10) . . . . ?
C42 C43 C44 C45 -0.5(11) . . . . ?
C43 C44 C45 C46 0.3(11) . . . . ?
C44 C45 C46 C41 1.1(11) . . . . ?
C42 C41 C46 C45 -2.3(9) . . . . ?
P2 C41 C46 C45 179.4(5) . . . . ?
C35 P2 C47 C52 -109.2(6) . . . . ?
C41 P2 C47 C52 -4.2(6) . . . . ?
Fe2 P2 C47 C52 125.2(5) . . . . ?
C35 P2 C47 C48 71.6(6) . . . . ?
C41 P2 C47 C48 176.5(6) . . . . ?
Fe2 P2 C47 C48 -54.1(6) . . . . ?
C52 C47 C48 C49 -1.2(11) . . . . ?
P2 C47 C48 C49 178.1(6) . . . . ?
C47 C48 C49 C50 0.2(13) . . . . ?
C48 C49 C50 C51 0.7(15) . . . . ?
C49 C50 C51 C52 -0.5(15) . . . . ?
C50 C51 C52 C47 -0.7(13) . . . . ?
C48 C47 C52 C51 1.5(11) . . . . ?
P2 C47 C52 C51 -177.8(6) . . . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_200202h
_database_code_depnum_ccdc_archive 'CCDC 1985760'
loop_
_audit_author_name
_audit_author_address
'liaocheng university'
;liaocheng university
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-04-27 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            'C79 H56 Cl2 F6 Fe4 O6 P2 Te6'
_chemical_formula_weight         2337.07

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'
F F 0.0171 0.0103 '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'
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'
Te Te -0.5308 1.6751 '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                   10.5984(9)
_cell_length_b                   28.117(3)
_cell_length_c                   27.262(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.664(3)
_cell_angle_gamma                90
_cell_volume                     7983.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11237
_cell_measurement_theta_min      2.305
_cell_measurement_theta_max      25.496

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.033
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3554
_exptl_absorpt_correction_T_max  0.5822
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40681
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14068
_reflns_number_gt                9419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0535P)²+32.4367P] 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         14068
_refine_ls_number_parameters     946
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.051
_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 0.20616(12) 0.34896(4) 0.46204(4) 0.0381(3) Uani 1 1 d . . . . .
Fe2 Fe 0.32398(12) 0.35233(4) 0.38348(4) 0.0377(3) Uani 1 1 d . . . . .
Fe3 Fe 0.32559(13) 0.39412(4) 0.28524(4) 0.0412(3) Uani 1 1 d . . . . .
Fe4 Fe 0.44971(13) 0.44559(5) 0.22625(5) 0.0455(3) Uani 1 1 d . . . . .
Te1 Te 0.43815(6) 0.32471(2) 0.46954(2) 0.04057(16) Uani 1 1 d . . . . .
Te2 Te 0.29656(6) 0.42789(2) 0.43554(2) 0.04221(16) Uani 1 1 d . . . . .
Te3 Te 0.52051(6) 0.37403(2) 0.34874(2) 0.04369(16) Uani 1 1 d . . . . .
Te4 Te 0.13228(6) 0.38427(2) 0.32536(2) 0.04314(16) Uani 1 1 d . . . . .
Te5 Te 0.21019(6) 0.43528(2) 0.20661(2) 0.04848(17) Uani 1 1 d . . . . .
Te6 Te 0.39569(6) 0.48095(2) 0.30668(2) 0.04725(17) Uani 1 1 d . . . . .
Cl1 Cl 0.2312(9) 0.0938(3) 0.4351(3) 0.219(3) Uani 1 1 d . U . . .
Cl2 Cl 0.0933(10) 0.1392(4) 0.3536(4) 0.317(5) Uani 1 1 d . U . . .
F1 F 0.5481(12) 0.1104(3) 0.5010(4) 0.169(5) Uani 1 1 d . . . . .
F2 F 0.8132(7) 0.4450(3) 0.5825(3) 0.116(3) Uani 1 1 d . . . . .
F3 F 0.8197(10) 0.1893(4) 0.3305(5) 0.175(5) Uani 1 1 d . . . . .
F4 F -0.2323(8) 0.2460(4) 0.1911(4) 0.159(4) Uani 1 1 d . U . . .
F5 F 0.0096(11) 0.3115(4) 0.0215(3) 0.154(4) Uani 1 1 d . . . . .
F6 F -0.0388(9) 0.6302(3) 0.2696(4) 0.157(4) Uani 1 1 d . . . . .
O1 O 0.1285(7) 0.2524(3) 0.4367(3) 0.077(2) Uani 1 1 d . . . . .
O2 O -0.0480(7) 0.3854(3) 0.4246(3) 0.066(2) Uani 1 1 d . . . . .
O3 O 0.3140(7) 0.2542(2) 0.3509(3) 0.068(2) Uani 1 1 d . . . . .
O4 O 0.2942(8) 0.3028(3) 0.2367(3) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.4844(8) 0.3593(3) 0.1725(3) 0.081(2) Uani 1 1 d . . . . .
O6 O 0.7175(7) 0.4435(3) 0.2748(3) 0.074(2) Uani 1 1 d . . . . .
P1 P 0.1734(2) 0.35216(8) 0.54099(8) 0.0416(5) Uani 1 1 d . . . . .
P2 P 0.4928(3) 0.50042(10) 0.17137(10) 0.0541(7) Uani 1 1 d . . . . .
C1 C 0.1620(9) 0.2904(4) 0.4482(4) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.0539(10) 0.3718(3) 0.4380(3) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.3134(9) 0.2929(3) 0.3622(3) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.3120(10) 0.3385(4) 0.2554(3) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.4688(9) 0.3944(4) 0.1921(4) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.6114(12) 0.4448(3) 0.2566(4) 0.056(3) Uani 1 1 d . . . . .
C7 C 0.1737(8) 0.4106(3) 0.5695(3) 0.043(2) Uani 1 1 d D . . . .
C8 C 0.0878(10) 0.4436(3) 0.5458(4) 0.068(3) Uani 1 1 d D . . . .
H8 H 0.036349 0.435574 0.515483 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0752(11) 0.4885(3) 0.5654(4) 0.076(3) Uani 1 1 d D . . . .
H9 H 0.012693 0.509228 0.549214 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1540(11) 0.5024(4) 0.6084(4) 0.072(3) Uani 1 1 d D . . . .
H10 H 0.147375 0.532514 0.621831 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2431(11) 0.4703(3) 0.6311(4) 0.076(3) Uani 1 1 d D . . . .
H11 H 0.298528 0.479022 0.660299 0.091 Uiso 1 1 calc R U . . .
C12 C 0.2530(10) 0.4255(3) 0.6121(3) 0.060(3) Uani 1 1 d D . . . .
H12 H 0.315103 0.404761 0.628640 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2837(9) 0.3176(3) 0.5859(3) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.4111(9) 0.3295(4) 0.5992(3) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.441557 0.356727 0.585880 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4947(10) 0.3017(4) 0.6322(4) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.580196 0.310648 0.641713 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4512(12) 0.2611(4) 0.6507(4) 0.079(4) Uani 1 1 d . . . . .
H16 H 0.506921 0.242386 0.673110 0.094 Uiso 1 1 calc R U . . .
C17 C 0.3290(13) 0.2482(5) 0.6367(4) 0.084(4) Uani 1 1 d . . . . .
H17 H 0.301780 0.219430 0.648032 0.101 Uiso 1 1 calc R U . . .
C18 C 0.2417(10) 0.2763(4) 0.6058(4) 0.059(3) Uani 1 1 d . . . . .
H18 H 0.155464 0.267786 0.598413 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0171(8) 0.3313(3) 0.5512(3) 0.045(2) Uani 1 1 d D . . . .
C20 C -0.0265(10) 0.3421(4) 0.5944(4) 0.079(4) Uani 1 1 d D . . . .
H20 H 0.022796 0.361455 0.618120 0.095 Uiso 1 1 calc R U . . .
C21 C -0.1406(11) 0.3248(5) 0.6030(5) 0.094(4) Uani 1 1 d D . . . .
H21 H -0.166277 0.331238 0.633192 0.113 Uiso 1 1 calc R U . . .
C22 C -0.2173(11) 0.2982(5) 0.5676(4) 0.087(4) Uani 1 1 d D . . . .
H22 H -0.297583 0.288240 0.572695 0.105 Uiso 1 1 calc R U . . .
C23 C -0.1765(9) 0.2861(5) 0.5246(4) 0.083(4) Uani 1 1 d D . . . .
H23 H -0.226042 0.266507 0.501129 0.099 Uiso 1 1 calc R U . . .
C24 C -0.0604(9) 0.3035(4) 0.5168(4) 0.069(3) Uani 1 1 d D . . . .
H24 H -0.033679 0.296209 0.487028 0.082 Uiso 1 1 calc R U . . .
C25 C 0.5321(10) 0.5609(3) 0.1920(3) 0.062(3) Uani 1 1 d D . . . .
C26 C 0.5898(12) 0.5706(4) 0.2405(4) 0.085(4) Uani 1 1 d D . . . .
H26 H 0.603185 0.545652 0.263243 0.102 Uiso 1 1 calc R U . . .
C27 C 0.6286(14) 0.6154(4) 0.2567(4) 0.096(4) Uani 1 1 d D . . . .
H27 H 0.663645 0.620487 0.290202 0.115 Uiso 1 1 calc R U . . .
C28 C 0.6158(15) 0.6527(4) 0.2239(5) 0.106(5) Uani 1 1 d D . . . .
H28 H 0.646708 0.682867 0.233852 0.127 Uiso 1 1 calc R U . . .
C29 C 0.5553(16) 0.6438(5) 0.1755(5) 0.119(5) Uani 1 1 d D U . . .
H29 H 0.540162 0.668950 0.153029 0.143 Uiso 1 1 calc R U . . .
C30 C 0.5166(16) 0.5986(4) 0.1595(4) 0.107(5) Uani 1 1 d D . . . .
H30 H 0.479452 0.593661 0.126230 0.128 Uiso 1 1 calc R U . . .
C31 C 0.6371(11) 0.4830(4) 0.1483(4) 0.059(3) Uani 1 1 d . . . . .
C32 C 0.7488(13) 0.5077(5) 0.1618(5) 0.092(4) Uani 1 1 d . . . . .
H32 H 0.750213 0.534947 0.181275 0.110 Uiso 1 1 calc R U . . .
C33 C 0.8612(13) 0.4925(6) 0.1467(7) 0.111(5) Uani 1 1 d . . . . .
H33 H 0.936931 0.509496 0.156243 0.133 Uiso 1 1 calc R U . . .
C34 C 0.8602(17) 0.4542(7) 0.1191(6) 0.111(5) Uani 1 1 d . U . . .
H34 H 0.934930 0.445009 0.108382 0.134 Uiso 1 1 calc R U . . .
C35 C 0.7509(19) 0.4276(6) 0.1057(5) 0.113(6) Uani 1 1 d . . . . .
H35 H 0.751698 0.400096 0.086853 0.135 Uiso 1 1 calc R U . . .
C36 C 0.6374(14) 0.4426(5) 0.1209(5) 0.083(4) Uani 1 1 d . . . . .
H36 H 0.562604 0.424812 0.112286 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3748(11) 0.5116(5) 0.1155(4) 0.093(3) Uani 1 1 d D U . . .
C38 C 0.3955(12) 0.5043(5) 0.0675(4) 0.099(3) Uani 1 1 d D U . . .
H38 H 0.476109 0.494388 0.062807 0.119 Uiso 1 1 calc R U . . .
C39 C 0.3000(11) 0.5114(5) 0.0265(5) 0.108(3) Uani 1 1 d D U . . .
H39 H 0.313672 0.504103 -0.005381 0.130 Uiso 1 1 calc R U . . .
C40 C 0.1846(13) 0.5292(5) 0.0336(5) 0.110(3) Uani 1 1 d D U . . .
H40 H 0.122042 0.536533 0.005914 0.132 Uiso 1 1 calc R U . . .
C41 C 0.1591(12) 0.5366(5) 0.0804(4) 0.108(3) Uani 1 1 d D U . . .
H41 H 0.078698 0.547143 0.084803 0.130 Uiso 1 1 calc R U . . .
C42 C 0.2559(11) 0.5281(5) 0.1213(5) 0.101(3) Uani 1 1 d D U . . .
H42 H 0.240173 0.533687 0.153210 0.121 Uiso 1 1 calc R U . . .
C43 C 0.4577(9) 0.2496(3) 0.4741(3) 0.049(2) Uani 1 1 d . . . . .
C44 C 0.4159(12) 0.2262(4) 0.5120(5) 0.077(3) Uani 1 1 d . . . . .
H44 H 0.366750 0.242181 0.531706 0.092 Uiso 1 1 calc R U . . .
C45 C 0.4469(17) 0.1784(4) 0.5211(6) 0.109(5) Uani 1 1 d . . . . .
H45 H 0.420294 0.162138 0.547050 0.131 Uiso 1 1 calc R U . . .
C46 C 0.5155(18) 0.1567(4) 0.4916(7) 0.112(6) Uani 1 1 d . . . . .
C47 C 0.5645(14) 0.1793(5) 0.4544(5) 0.094(5) Uani 1 1 d . . . . .
H47 H 0.617511 0.163437 0.436135 0.113 Uiso 1 1 calc R U . . .
C48 C 0.5317(10) 0.2258(4) 0.4454(4) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.559832 0.241774 0.419561 0.080 Uiso 1 1 calc R U . . .
C49 C 0.4739(9) 0.4379(3) 0.4850(3) 0.048(2) Uani 1 1 d . . . . .
C50 C 0.5882(10) 0.4405(4) 0.4676(4) 0.070(3) Uani 1 1 d . . . . .
H50 H 0.587071 0.440393 0.433454 0.084 Uiso 1 1 calc R U . . .
C51 C 0.7029(11) 0.4433(4) 0.5001(5) 0.075(3) Uani 1 1 d . . . . .
H51 H 0.779490 0.445614 0.488233 0.090 Uiso 1 1 calc R U . . .
C52 C 0.7036(11) 0.4426(4) 0.5489(5) 0.075(4) Uani 1 1 d . . . . .
C53 C 0.5926(12) 0.4415(4) 0.5675(4) 0.072(4) Uani 1 1 d . . . . .
H53 H 0.595262 0.441723 0.601787 0.087 Uiso 1 1 calc R U . . .
C54 C 0.4766(10) 0.4402(4) 0.5349(4) 0.062(3) Uani 1 1 d . . . . .
H54 H 0.400232 0.440788 0.547089 0.075 Uiso 1 1 calc R U . . .
C55 C 0.6162(9) 0.3098(3) 0.3374(4) 0.049(2) Uani 1 1 d . . . . .
C56 C 0.7263(11) 0.3014(4) 0.3720(5) 0.087(4) Uani 1 1 d . . . . .
H56 H 0.755313 0.324031 0.396365 0.104 Uiso 1 1 calc R U . . .
C57 C 0.7928(13) 0.2600(5) 0.3707(6) 0.115(6) Uani 1 1 d . . . . .
H57 H 0.863864 0.252919 0.395144 0.139 Uiso 1 1 calc R U . . .
C58 C 0.7522(14) 0.2304(5) 0.3334(7) 0.113(6) Uani 1 1 d . . . . .
C59 C 0.6467(13) 0.2356(5) 0.2994(6) 0.103(5) Uani 1 1 d . . . . .
H59 H 0.619882 0.212821 0.274962 0.123 Uiso 1 1 calc R U . . .
C60 C 0.5803(11) 0.2763(4) 0.3026(5) 0.081(4) Uani 1 1 d . . . . .
H60 H 0.505439 0.281247 0.279305 0.098 Uiso 1 1 calc R U . . .
C61 C 0.0107(9) 0.3334(4) 0.2822(4) 0.054(3) Uani 1 1 d . . . . .
C62 C -0.0969(11) 0.3515(5) 0.2541(5) 0.083(4) Uani 1 1 d . . . . .
H62 H -0.114857 0.383815 0.255453 0.099 Uiso 1 1 calc R U . . .
C63 C -0.1803(12) 0.3216(6) 0.2232(6) 0.112(6) Uani 1 1 d . . . . .
H63 H -0.256688 0.333276 0.204714 0.135 Uiso 1 1 calc R U . . .
C64 C -0.1492(13) 0.2761(6) 0.2205(6) 0.095(5) Uani 1 1 d . . . . .
C65 C -0.0428(15) 0.2566(5) 0.2473(6) 0.108(5) Uani 1 1 d . . . . .
H65 H -0.024668 0.224404 0.245181 0.130 Uiso 1 1 calc R U . . .
C66 C 0.0362(11) 0.2863(4) 0.2773(5) 0.087(4) Uani 1 1 d . . . . .
H66 H 0.111972 0.274091 0.295597 0.104 Uiso 1 1 calc R U . . .
C67 C 0.1603(9) 0.3867(4) 0.1465(3) 0.052(2) Uani 1 1 d . . . . .
C68 C 0.1928(13) 0.3959(4) 0.1018(4) 0.083(4) Uani 1 1 d . . . . .
H68 H 0.251240 0.420161 0.099837 0.100 Uiso 1 1 calc R U . . .
C69 C 0.1442(15) 0.3714(6) 0.0593(5) 0.100(5) Uani 1 1 d . . . . .
H69 H 0.167760 0.378868 0.029036 0.120 Uiso 1 1 calc R U . . .
C70 C 0.0620(15) 0.3365(5) 0.0628(5) 0.091(4) Uani 1 1 d . . . . .
C71 C 0.0246(12) 0.3249(5) 0.1065(5) 0.083(4) Uani 1 1 d . . . . .
H71 H -0.033079 0.300157 0.107465 0.099 Uiso 1 1 calc R U . . .
C72 C 0.0726(11) 0.3501(4) 0.1492(4) 0.068(3) Uani 1 1 d . . . . .
H72 H 0.047233 0.342904 0.179266 0.081 Uiso 1 1 calc R U . . .
C73 C 0.2388(11) 0.5296(3) 0.2887(4) 0.059(3) Uani 1 1 d . . . . .
C74 C 0.2584(13) 0.5718(4) 0.2683(5) 0.093(4) Uani 1 1 d . . . . .
H74 H 0.337627 0.578961 0.260148 0.111 Uiso 1 1 calc R U . . .
C75 C 0.1600(17) 0.6040(6) 0.2596(6) 0.119(5) Uani 1 1 d . U . . .
H75 H 0.169688 0.632071 0.242654 0.143 Uiso 1 1 calc R U . . .
C76 C 0.0507(16) 0.5955(5) 0.2754(6) 0.103(5) Uani 1 1 d . . . . .
C77 C 0.0296(13) 0.5555(5) 0.2955(6) 0.094(4) Uani 1 1 d . . . . .
H77 H -0.049231 0.549730 0.304700 0.113 Uiso 1 1 calc R U . . .
C78 C 0.1238(13) 0.5215(4) 0.3033(5) 0.085(4) Uani 1 1 d . . . . .
H78 H 0.109730 0.492938 0.318621 0.102 Uiso 1 1 calc R U . . .
C79 C 0.180(3) 0.1434(10) 0.4088(10) 0.248(8) Uani 1 1 d . U . . .
H79A H 0.253173 0.163410 0.406834 0.298 Uiso 1 1 calc R U . . .
H79B H 0.129339 0.159510 0.430104 0.298 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 1.735(10) . ?
Fe1 C2 1.747(11) . ?
Fe1 P1 2.244(3) . ?
Fe1 Te1 2.5231(14) . ?
Fe1 Te2 2.5731(13) . ?
Fe1 Fe2 2.6731(17) . ?
Fe2 C3 1.764(10) . ?
Fe2 Te4 2.5007(13) . ?
Fe2 Te3 2.5175(14) . ?
Fe2 Te1 2.5538(13) . ?
Fe2 Te2 2.6008(13) . ?
Fe2 Fe3 2.9273(17) . ?
Fe3 C4 1.755(10) . ?
Fe3 Te3 2.5019(14) . ?
Fe3 Te4 2.5098(14) . ?
Fe3 Te5 2.5417(13) . ?
Fe3 Te6 2.5873(14) . ?
Fe3 Fe4 2.6823(18) . ?
Fe4 C5 1.747(12) . ?
Fe4 C6 1.760(12) . ?
Fe4 P2 2.253(3) . ?
Fe4 Te5 2.5123(15) . ?
Fe4 Te6 2.5668(15) . ?
Te1 C43 2.124(9) . ?
Te2 C49 2.120(9) . ?
Te3 C55 2.122(9) . ?
Te4 C61 2.128(9) . ?
Te5 C67 2.124(9) . ?
Te6 C73 2.139(10) . ?
Cl1 C79 1.62(3) . ?
Cl2 C79 1.61(2) . ?
F1 C46 1.360(13) . ?
F2 C52 1.341(12) . ?
F3 C58 1.370(14) . ?
F4 C64 1.370(14) . ?
F5 C70 1.356(14) . ?
F6 C76 1.349(14) . ?
O1 C1 1.151(11) . ?
O2 C2 1.141(11) . ?
O3 C3 1.133(10) . ?
O4 C4 1.127(11) . ?
O5 C5 1.148(12) . ?
O6 C6 1.143(12) . ?
P1 C13 1.812(9) . ?
P1 C7 1.818(8) . ?
P1 C19 1.826(9) . ?
P2 C37 1.810(12) . ?
P2 C25 1.814(10) . ?
P2 C31 1.826(11) . ?
C7 C12 1.368(8) . ?
C7 C8 1.375(8) . ?
C8 C9 1.387(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.373(13) . ?
C13 C18 1.388(13) . ?
C14 C15 1.382(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.331(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.372(8) . ?
C19 C20 1.375(8) . ?
C20 C21 1.363(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.371(8) . ?
C25 C26 1.378(8) . ?
C26 C27 1.374(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.358(15) . ?
C31 C32 1.364(16) . ?
C32 C33 1.398(18) . ?
C32 H32 0.9300 . ?
C33 C34 1.31(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.37(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.407(19) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.379(9) . ?
C37 C38 1.382(9) . ?
C38 C39 1.377(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.365(14) . ?
C43 C48 1.378(14) . ?
C44 C45 1.396(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.33(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.38(2) . ?
C47 C48 1.365(15) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.357(13) . ?
C49 C50 1.381(14) . ?
C50 C51 1.368(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.330(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.364(16) . ?
C53 C54 1.378(14) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.342(14) . ?
C55 C56 1.379(14) . ?
C56 C57 1.363(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.324(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.321(18) . ?
C59 C60 1.354(16) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.350(14) . ?
C61 C66 1.362(14) . ?
C62 C63 1.386(17) . ?
C62 H62 0.9300 . ?
C63 C64 1.327(19) . ?
C63 H63 0.9300 . ?
C64 C65 1.341(19) . ?
C65 C66 1.348(16) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.353(14) . ?
C67 C72 1.397(14) . ?
C68 C69 1.362(16) . ?
C68 H68 0.9300 . ?
C69 C70 1.328(18) . ?
C69 H69 0.9300 . ?
C70 C71 1.362(18) . ?
C71 C72 1.378(15) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.341(14) . ?
C73 C78 1.370(15) . ?
C74 C75 1.369(18) . ?
C74 H74 0.9300 . ?
C75 C76 1.33(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.288(17) . ?
C77 C78 1.370(16) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?

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 C2 94.2(4) . . ?
C1 Fe1 P1 99.4(3) . . ?
C2 Fe1 P1 92.8(3) . . ?
C1 Fe1 Te1 88.9(3) . . ?
C2 Fe1 Te1 161.5(3) . . ?
P1 Fe1 Te1 104.74(8) . . ?
C1 Fe1 Te2 149.0(3) . . ?
C2 Fe1 Te2 86.8(3) . . ?
P1 Fe1 Te2 111.50(8) . . ?
Te1 Fe1 Te2 81.25(4) . . ?
C1 Fe1 Fe2 90.4(3) . . ?
C2 Fe1 Fe2 102.9(3) . . ?
P1 Fe1 Fe2 160.91(9) . . ?
Te1 Fe1 Fe2 58.79(4) . . ?
Te2 Fe1 Fe2 59.40(4) . . ?
C3 Fe2 Te4 97.9(3) . . ?
C3 Fe2 Te3 96.5(3) . . ?
Te4 Fe2 Te3 107.84(5) . . ?
C3 Fe2 Te1 90.2(3) . . ?
Te4 Fe2 Te1 151.96(6) . . ?
Te3 Fe2 Te1 97.76(5) . . ?
C3 Fe2 Te2 161.0(3) . . ?
Te4 Fe2 Te2 83.84(4) . . ?
Te3 Fe2 Te2 101.02(5) . . ?
Te1 Fe2 Te2 80.14(4) . . ?
C3 Fe2 Fe1 102.6(3) . . ?
Te4 Fe2 Fe1 94.31(5) . . ?
Te3 Fe2 Fe1 148.40(6) . . ?
Te1 Fe2 Fe1 57.67(4) . . ?
Te2 Fe2 Fe1 58.38(4) . . ?
C3 Fe2 Fe3 95.2(3) . . ?
Te4 Fe2 Fe3 54.40(4) . . ?
Te3 Fe2 Fe3 54.08(4) . . ?
Te1 Fe2 Fe3 151.71(6) . . ?
Te2 Fe2 Fe3 101.04(5) . . ?
Fe1 Fe2 Fe3 146.09(6) . . ?
C4 Fe3 Te3 96.1(3) . . ?
C4 Fe3 Te4 95.7(4) . . ?
Te3 Fe3 Te4 108.04(5) . . ?
C4 Fe3 Te5 91.7(3) . . ?
Te3 Fe3 Te5 153.27(6) . . ?
Te4 Fe3 Te5 96.52(5) . . ?
C4 Fe3 Te6 160.1(4) . . ?
Te3 Fe3 Te6 83.74(4) . . ?
Te4 Fe3 Te6 103.25(5) . . ?
Te5 Fe3 Te6 80.45(4) . . ?
C4 Fe3 Fe4 102.1(3) . . ?
Te3 Fe3 Fe4 95.90(5) . . ?
Te4 Fe3 Fe4 148.35(6) . . ?
Te5 Fe3 Fe4 57.42(4) . . ?
Te6 Fe3 Fe4 58.27(4) . . ?
C4 Fe3 Fe2 93.0(3) . . ?
Te3 Fe3 Fe2 54.57(4) . . ?
Te4 Fe3 Fe2 54.11(4) . . ?
Te5 Fe3 Fe2 150.57(6) . . ?
Te6 Fe3 Fe2 102.84(5) . . ?
Fe4 Fe3 Fe2 148.39(6) . . ?
C5 Fe4 C6 92.4(5) . . ?
C5 Fe4 P2 98.7(3) . . ?
C6 Fe4 P2 91.3(3) . . ?
C5 Fe4 Te5 90.2(3) . . ?
C6 Fe4 Te5 163.0(3) . . ?
P2 Fe4 Te5 104.97(9) . . ?
C5 Fe4 Te6 147.3(3) . . ?
C6 Fe4 Te6 87.4(3) . . ?
P2 Fe4 Te6 114.01(9) . . ?
Te5 Fe4 Te6 81.40(4) . . ?
C5 Fe4 Fe3 89.6(3) . . ?
C6 Fe4 Fe3 104.7(3) . . ?
P2 Fe4 Fe3 161.71(10) . . ?
Te5 Fe4 Fe3 58.48(4) . . ?
Te6 Fe4 Fe3 59.01(4) . . ?
C43 Te1 Fe1 110.9(3) . . ?
C43 Te1 Fe2 112.4(2) . . ?
Fe1 Te1 Fe2 63.54(4) . . ?
C49 Te2 Fe1 105.6(2) . . ?
C49 Te2 Fe2 106.3(3) . . ?
Fe1 Te2 Fe2 62.21(4) . . ?
C55 Te3 Fe3 116.6(3) . . ?
C55 Te3 Fe2 107.5(3) . . ?
Fe3 Te3 Fe2 71.35(4) . . ?
C61 Te4 Fe2 116.5(3) . . ?
C61 Te4 Fe3 107.0(3) . . ?
Fe2 Te4 Fe3 71.50(4) . . ?
C67 Te5 Fe4 109.6(3) . . ?
C67 Te5 Fe3 111.7(3) . . ?
Fe4 Te5 Fe3 64.11(4) . . ?
C73 Te6 Fe4 109.8(3) . . ?
C73 Te6 Fe3 111.9(3) . . ?
Fe4 Te6 Fe3 62.72(4) . . ?
C13 P1 C7 104.3(4) . . ?
C13 P1 C19 102.4(4) . . ?
C7 P1 C19 98.9(4) . . ?
C13 P1 Fe1 115.6(3) . . ?
C7 P1 Fe1 117.2(3) . . ?
C19 P1 Fe1 116.0(3) . . ?
C37 P2 C25 100.4(5) . . ?
C37 P2 C31 104.4(5) . . ?
C25 P2 C31 101.5(5) . . ?
C37 P2 Fe4 119.0(4) . . ?
C25 P2 Fe4 119.9(3) . . ?
C31 P2 Fe4 109.3(3) . . ?
O1 C1 Fe1 176.4(9) . . ?
O2 C2 Fe1 176.0(9) . . ?
O3 C3 Fe2 175.3(9) . . ?
O4 C4 Fe3 175.0(11) . . ?
O5 C5 Fe4 175.5(10) . . ?
O6 C6 Fe4 177.5(10) . . ?
C12 C7 C8 116.3(8) . . ?
C12 C7 P1 126.3(6) . . ?
C8 C7 P1 117.5(6) . . ?
C7 C8 C9 122.4(9) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 120.3(10) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 117.4(10) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
C10 C11 C12 122.0(9) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 121.5(9) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C18 118.2(9) . . ?
C14 C13 P1 121.8(7) . . ?
C18 C13 P1 119.9(8) . . ?
C13 C14 C15 120.9(10) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.7(10) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.0(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.7(12) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 119.3(10) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C24 C19 C20 117.2(9) . . ?
C24 C19 P1 121.6(6) . . ?
C20 C19 P1 121.2(7) . . ?
C21 C20 C19 121.4(10) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.2(11) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.1(11) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 118.6(11) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 122.4(10) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C30 C25 C26 116.4(10) . . ?
C30 C25 P2 122.1(8) . . ?
C26 C25 P2 121.2(7) . . ?
C27 C26 C25 123.0(10) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 C26 120.3(11) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 117.3(12) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 H28 121.4 . . ?
C28 C29 C30 121.9(13) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 121.0(12) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C36 C31 C32 119.0(12) . . ?
C36 C31 P2 120.1(10) . . ?
C32 C31 P2 120.7(10) . . ?
C31 C32 C33 120.5(15) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.3(16) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.1(17) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.0(16) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 120.0(14) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C37 C38 117.8(12) . . ?
C42 C37 P2 117.9(8) . . ?
C38 C37 P2 124.4(9) . . ?
C39 C38 C37 121.7(13) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 118.7(14) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 121.5(13) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C42 118.5(13) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C37 C42 C41 121.5(13) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C48 119.6(10) . . ?
C44 C43 Te1 118.7(7) . . ?
C48 C43 Te1 120.6(8) . . ?
C43 C44 C45 119.9(12) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 118.2(14) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 F1 118.3(17) . . ?
C45 C46 C47 123.9(12) . . ?
F1 C46 C47 117.6(16) . . ?
C48 C47 C46 117.1(13) . . ?
C48 C47 H47 121.5 . . ?
C46 C47 H47 121.5 . . ?
C47 C48 C43 121.1(12) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C54 C49 C50 119.0(9) . . ?
C54 C49 Te2 119.7(8) . . ?
C50 C49 Te2 121.3(7) . . ?
C51 C50 C49 120.8(10) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 119.1(11) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C51 C52 F2 121.7(12) . . ?
C51 C52 C53 121.8(11) . . ?
F2 C52 C53 116.5(13) . . ?
C52 C53 C54 119.3(11) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C49 C54 C53 119.9(11) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C60 C55 C56 117.2(10) . . ?
C60 C55 Te3 128.3(8) . . ?
C56 C55 Te3 114.4(8) . . ?
C57 C56 C55 120.3(12) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 117.4(13) . . ?
C58 C57 H57 121.3 . . ?
C56 C57 H57 121.3 . . ?
C59 C58 C57 125.6(13) . . ?
C59 C58 F3 115.8(14) . . ?
C57 C58 F3 118.5(14) . . ?
C58 C59 C60 115.5(13) . . ?
C58 C59 H59 122.2 . . ?
C60 C59 H59 122.2 . . ?
C55 C60 C59 123.7(12) . . ?
C55 C60 H60 118.1 . . ?
C59 C60 H60 118.1 . . ?
C62 C61 C66 118.2(10) . . ?
C62 C61 Te4 114.9(8) . . ?
C66 C61 Te4 126.6(8) . . ?
C61 C62 C63 119.5(13) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 118.7(13) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C65 123.9(13) . . ?
C63 C64 F4 119.3(15) . . ?
C65 C64 F4 116.7(15) . . ?
C64 C65 C66 116.2(13) . . ?
C64 C65 H65 121.9 . . ?
C66 C65 H65 121.9 . . ?
C65 C66 C61 123.4(12) . . ?
C65 C66 H66 118.3 . . ?
C61 C66 H66 118.3 . . ?
C68 C67 C72 118.1(10) . . ?
C68 C67 Te5 120.3(8) . . ?
C72 C67 Te5 120.4(8) . . ?
C67 C68 C69 123.4(13) . . ?
C67 C68 H68 118.3 . . ?
C69 C68 H68 118.3 . . ?
C70 C69 C68 117.6(13) . . ?
C70 C69 H69 121.2 . . ?
C68 C69 H69 121.2 . . ?
C69 C70 F5 119.7(14) . . ?
C69 C70 C71 122.7(13) . . ?
F5 C70 C71 117.6(14) . . ?
C70 C71 C72 119.7(13) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C71 C72 C67 118.6(12) . . ?
C71 C72 H72 120.7 . . ?
C67 C72 H72 120.7 . . ?
C74 C73 C78 118.8(11) . . ?
C74 C73 Te6 119.1(9) . . ?
C78 C73 Te6 121.5(8) . . ?
C73 C74 C75 119.0(13) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 120.4(14) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 121.7(14) . . ?
C77 C76 F6 120.5(15) . . ?
C75 C76 F6 117.8(14) . . ?
C76 C77 C78 119.7(13) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C77 C78 C73 120.1(11) . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
Cl1 C79 Cl2 115.8(17) . . ?
Cl1 C79 H79A 108.3 . . ?
Cl2 C79 H79A 108.3 . . ?
Cl1 C79 H79B 108.3 . . ?
Cl2 C79 H79B 108.3 . . ?
H79A C79 H79B 107.4 . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_2-anti
_database_code_depnum_ccdc_archive 'CCDC 1985764'
loop_
_audit_author_name
_audit_author_address
'liaocheng university'
;liaocheng university
China
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-27 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            'C52 H38 F2 Fe2 O4 P2 Te2'
_chemical_formula_weight         1193.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.4916(10)
_cell_length_b                   21.8071(11)
_cell_length_c                   17.8631(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.899(4)
_cell_angle_gamma                90
_cell_volume                     5200.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6743
_cell_measurement_theta_min      3.3820
_cell_measurement_theta_max      71.1850

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    14.128
_shelx_estimated_absorpt_T_min   0.164
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1644
_exptl_absorpt_correction_T_max  0.6766
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            34095
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         66.046
_diffrn_reflns_theta_full        66.046
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_point_group_measured_fraction_full 0.769
_reflns_number_total             13943
_reflns_number_gt                9737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.494
_reflns_Friedel_fraction_max     0.524
_reflns_Friedel_fraction_full    0.524

_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. 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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0495P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.410(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13943
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.68555(18) 0.70205(19) 0.70018(15) 0.0469(6) Uani 1 1 d . . . . .
Fe2 Fe 0.87359(18) 0.72222(19) 0.72301(15) 0.0494(6) Uani 1 1 d . . . . .
Fe3 Fe 0.76234(19) 0.8465(2) 0.09409(16) 0.0503(7) Uani 1 1 d . . . . .
Fe4 Fe 0.94997(17) 0.87104(19) 0.11909(15) 0.0484(6) Uani 1 1 d . . . . .
Te1 Te 0.76712(8) 0.80674(15) 0.75121(7) 0.0542(3) Uani 1 1 d . . . . .
Te2 Te 0.73374(8) 0.73131(15) 0.58136(6) 0.0530(3) Uani 1 1 d . . . . .
Te3 Te 0.87449(8) 0.76443(15) 0.06844(7) 0.0550(3) Uani 1 1 d . . . . .
Te4 Te 0.90067(7) 0.84004(15) 0.23597(6) 0.0521(3) Uani 1 1 d . . . . .
F1 F 0.6263(13) 0.9896(7) 0.4617(10) 0.131(6) Uani 1 1 d . . . . .
F2 F 0.7273(16) 0.5145(10) 0.3536(13) 0.189(9) Uani 1 1 d . . . . .
F3 F 1.0183(13) 0.5800(7) 0.3595(9) 0.136(6) Uani 1 1 d . . . . .
F4 F 0.9012(15) 1.0518(8) 0.4677(11) 0.164(7) Uani 1 1 d . U . . .
O1 O 0.7208(10) 0.6832(7) 0.8689(8) 0.078(4) Uani 1 1 d . . . . .
O2 O 0.6926(15) 0.5734(7) 0.6606(12) 0.117(7) Uani 1 1 d . . . . .
O3 O 0.9563(10) 0.7033(8) 0.8985(7) 0.086(5) Uani 1 1 d . . . . .
O4 O 0.9108(14) 0.5956(7) 0.6924(10) 0.111(6) Uani 1 1 d . . . . .
O5 O 0.7089(12) 0.9698(7) 0.1239(10) 0.096(5) Uani 1 1 d . . . . .
O6 O 0.6855(10) 0.8634(9) -0.0811(7) 0.102(6) Uani 1 1 d . . . . .
O7 O 0.9207(13) 0.9995(7) 0.1443(11) 0.102(5) Uani 1 1 d . . . . .
O8 O 0.9285(11) 0.8935(8) -0.0470(9) 0.101(6) Uani 1 1 d . . . . .
P1 P 0.5178(3) 0.7025(2) 0.6555(3) 0.0506(10) Uani 1 1 d . . . . .
P2 P 1.0115(3) 0.7607(3) 0.7149(3) 0.0552(11) Uani 1 1 d . . . . .
P3 P 0.6257(3) 0.8049(3) 0.1005(2) 0.0500(10) Uani 1 1 d . . . . .
P4 P 1.1183(3) 0.8717(3) 0.1671(3) 0.0551(11) Uani 1 1 d . . . . .
C1 C 0.7050(11) 0.6892(9) 0.8028(11) 0.057(5) Uani 1 1 d . . . . .
C2 C 0.6891(17) 0.6236(9) 0.6752(12) 0.070(6) Uani 1 1 d . . . . .
C3 C 0.9254(13) 0.7126(9) 0.8293(13) 0.067(5) Uani 1 1 d . . . . .
C4 C 0.8962(16) 0.6445(10) 0.7012(11) 0.072(6) Uani 1 1 d . . . . .
C5 C 0.4661(7) 0.6401(6) 0.6975(8) 0.058(5) Uani 1 1 d D . . . .
C6 C 0.5256(11) 0.5938(6) 0.7460(9) 0.085(6) Uani 1 1 d D . . . .
H6 H 0.594054 0.593351 0.758119 0.102 Uiso 1 1 calc R U . . .
C7 C 0.4828(9) 0.5483(8) 0.7766(11) 0.099(7) Uani 1 1 d D U . . .
H7 H 0.521925 0.516454 0.807431 0.119 Uiso 1 1 calc R U . . .
C8 C 0.3810(9) 0.5507(8) 0.7607(13) 0.121(10) Uani 1 1 d D . . . .
H8 H 0.352859 0.520305 0.781652 0.145 Uiso 1 1 calc R U . . .
C9 C 0.3203(11) 0.5974(7) 0.7143(11) 0.109(9) Uani 1 1 d D . . . .
H9 H 0.252090 0.598518 0.703312 0.130 Uiso 1 1 calc R U . . .
C10 C 0.3653(8) 0.6425(7) 0.6849(11) 0.093(7) Uani 1 1 d D . . . .
H10 H 0.326762 0.675249 0.655994 0.111 Uiso 1 1 calc R U . . .
C11 C 0.4554(8) 0.7684(6) 0.6761(7) 0.049(4) Uani 1 1 d D . . . .
C12 C 0.5010(10) 0.8006(6) 0.7483(8) 0.074(6) Uani 1 1 d D . . . .
H12 H 0.565885 0.789915 0.782402 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4543(9) 0.8481(7) 0.7720(10) 0.088(7) Uani 1 1 d D . . . .
H13 H 0.485009 0.867185 0.822208 0.106 Uiso 1 1 calc R U . . .
C14 C 0.3600(10) 0.8660(8) 0.7176(8) 0.086(7) Uani 1 1 d D . . . .
H14 H 0.327890 0.898501 0.731211 0.104 Uiso 1 1 calc R U . . .
C15 C 0.3123(12) 0.8367(7) 0.6434(9) 0.093(7) Uani 1 1 d D . . . .
H15 H 0.250187 0.850081 0.606745 0.112 Uiso 1 1 calc R U . . .
C16 C 0.3595(8) 0.7867(6) 0.6252(9) 0.070(6) Uani 1 1 d D . . . .
H16 H 0.325984 0.764936 0.577591 0.084 Uiso 1 1 calc R U . . .
C17 C 0.4513(11) 0.6910(5) 0.5449(8) 0.058(5) Uani 1 1 d D . . . .
C18 C 0.4053(13) 0.6354(5) 0.5141(7) 0.070(5) Uani 1 1 d D . . . .
H18 H 0.404299 0.604288 0.549398 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3607(17) 0.6262(7) 0.4306(6) 0.112(9) Uani 1 1 d D . . . .
H19 H 0.331065 0.588669 0.410055 0.134 Uiso 1 1 calc R U . . .
C20 C 0.3606(15) 0.6730(6) 0.3778(9) 0.091(8) Uani 1 1 d D . . . .
H20 H 0.327696 0.668423 0.321900 0.110 Uiso 1 1 calc R U . . .
C21 C 0.4109(14) 0.7270(6) 0.4109(7) 0.087(6) Uani 1 1 d D . . . .
H21 H 0.413625 0.757657 0.375629 0.104 Uiso 1 1 calc R U . . .
C22 C 0.4574(12) 0.7377(6) 0.4940(6) 0.070(5) Uani 1 1 d D . . . .
H22 H 0.490849 0.774187 0.514539 0.084 Uiso 1 1 calc R U . . .
C23 C 1.0409(10) 0.8411(6) 0.7423(6) 0.062(5) Uani 1 1 d D . . . .
C24 C 1.0326(12) 0.8610(5) 0.8134(7) 0.065(5) Uani 1 1 d D . . . .
H24 H 1.013768 0.833319 0.844524 0.078 Uiso 1 1 calc R U . . .
C25 C 1.0520(12) 0.9216(5) 0.8385(9) 0.079(6) Uani 1 1 d D . . . .
H25 H 1.044841 0.933822 0.885800 0.095 Uiso 1 1 calc R U . . .
C26 C 1.0820(12) 0.9646(7) 0.7950(7) 0.087(7) Uani 1 1 d D . . . .
H26 H 1.095424 1.004886 0.813007 0.105 Uiso 1 1 calc R U . . .
C27 C 1.0912(14) 0.9458(5) 0.7239(8) 0.090(7) Uani 1 1 d D . . . .
H27 H 1.107354 0.973755 0.691477 0.108 Uiso 1 1 calc R U . . .
C28 C 1.0758(12) 0.8843(5) 0.7024(9) 0.071(5) Uani 1 1 d D . . . .
H28 H 1.089658 0.871133 0.658367 0.086 Uiso 1 1 calc R U . . .
C29 C 1.1302(8) 0.7228(6) 0.7811(9) 0.051(4) Uani 1 1 d D . . . .
C30 C 1.1298(9) 0.6674(6) 0.8194(10) 0.081(6) Uani 1 1 d D . . . .
H30 H 1.069565 0.648094 0.811614 0.097 Uiso 1 1 calc R U . . .
C31 C 1.2201(7) 0.6412(8) 0.8696(10) 0.080(6) Uani 1 1 d D . . . .
H31 H 1.219420 0.604891 0.896752 0.096 Uiso 1 1 calc R U . . .
C32 C 1.3115(10) 0.6678(7) 0.8801(11) 0.100(8) Uani 1 1 d D . . . .
H32 H 1.372083 0.649377 0.911871 0.120 Uiso 1 1 calc R U . . .
C33 C 1.3078(10) 0.7232(6) 0.8407(10) 0.090(7) Uani 1 1 d D . . . .
H33 H 1.367885 0.743185 0.849769 0.108 Uiso 1 1 calc R U . . .
C34 C 1.2196(7) 0.7507(7) 0.7886(9) 0.069(5) Uani 1 1 d D . . . .
H34 H 1.220444 0.786200 0.760015 0.083 Uiso 1 1 calc R U . . .
C35 C 1.0157(10) 0.7559(6) 0.6134(8) 0.064(5) Uani 1 1 d D . . . .
C36 C 1.0770(11) 0.7131(7) 0.5977(6) 0.073(6) Uani 1 1 d D . . . .
H36 H 1.118832 0.688761 0.640052 0.087 Uiso 1 1 calc R U . . .
C37 C 1.0775(12) 0.7057(8) 0.5206(6) 0.087(7) Uani 1 1 d D . . . .
H37 H 1.116460 0.675647 0.510262 0.105 Uiso 1 1 calc R U . . .
C38 C 1.0177(12) 0.7448(7) 0.4595(9) 0.102(9) Uani 1 1 d D . . . .
H38 H 1.019076 0.742116 0.407943 0.123 Uiso 1 1 calc R U . . .
C39 C 0.9559(11) 0.7877(8) 0.4742(7) 0.079(7) Uani 1 1 d D . . . .
H39 H 0.915790 0.813075 0.432321 0.095 Uiso 1 1 calc R U . . .
C40 C 0.9535(11) 0.7931(7) 0.5510(6) 0.068(5) Uani 1 1 d D . . . .
H40 H 0.910940 0.821209 0.560383 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7199(7) 0.8716(7) 0.6520(9) 0.058(4) Uani 1 1 d D . . . .
C42 C 0.7901(10) 0.9052(7) 0.6339(9) 0.086(7) Uani 1 1 d D . . . .
H42 H 0.858405 0.901043 0.664477 0.104 Uiso 1 1 calc R U . . .
C43 C 0.7541(9) 0.9451(8) 0.5682(10) 0.101(8) Uani 1 1 d D . . . .
H43 H 0.797889 0.968991 0.553959 0.121 Uiso 1 1 calc R U . . .
C44 C 0.6513(8) 0.9487(9) 0.5243(11) 0.085(7) Uani 1 1 d D U . . .
C45 C 0.5891(13) 0.9121(7) 0.5482(10) 0.115(9) Uani 1 1 d D U . . .
H45 H 0.520730 0.919838 0.523403 0.138 Uiso 1 1 calc R U . . .
C46 C 0.6182(7) 0.8650(7) 0.6051(7) 0.063(5) Uani 1 1 d D U . . .
H46 H 0.576835 0.834363 0.610881 0.076 Uiso 1 1 calc R U . . .
C47 C 0.7337(7) 0.6538(7) 0.5102(9) 0.062(5) Uani 1 1 d D . . . .
C48 C 0.6469(10) 0.6193(7) 0.4742(10) 0.095(7) Uani 1 1 d D . . . .
H48 H 0.589883 0.626826 0.484678 0.114 Uiso 1 1 calc R U . . .
C49 C 0.6499(11) 0.5729(9) 0.4218(10) 0.133(11) Uani 1 1 d D . . . .
H49 H 0.591919 0.550249 0.395431 0.159 Uiso 1 1 calc R U . . .
C50 C 0.7343(9) 0.5585(10) 0.4065(12) 0.111(9) Uani 1 1 d D U . . .
C51 C 0.8207(12) 0.5928(6) 0.4452(9) 0.092(7) Uani 1 1 d D U . . .
H51 H 0.878764 0.583889 0.436923 0.110 Uiso 1 1 calc R U . . .
C52 C 0.8196(9) 0.6405(7) 0.4965(8) 0.069(5) Uani 1 1 d D . . . .
H52 H 0.877124 0.663721 0.522011 0.083 Uiso 1 1 calc R U . . .
C53 C 0.7327(13) 0.9197(9) 0.1126(11) 0.060(5) Uani 1 1 d . . . . .
C54 C 0.7167(11) 0.8581(9) -0.0116(11) 0.062(5) Uani 1 1 d . . . . .
C55 C 0.9361(15) 0.9464(9) 0.1375(13) 0.071(5) Uani 1 1 d . . . . .
C56 C 0.9356(12) 0.8837(10) 0.0199(12) 0.071(6) Uani 1 1 d . . . . .
C57 C 0.5060(8) 0.8380(6) 0.0332(8) 0.053(4) Uani 1 1 d D . . . .
C58 C 0.5027(10) 0.8920(6) -0.0092(9) 0.069(6) Uani 1 1 d D . . . .
H58 H 0.562673 0.911565 -0.001755 0.083 Uiso 1 1 calc R U . . .
C59 C 0.4136(8) 0.9180(8) -0.0621(10) 0.087(7) Uani 1 1 d D . . . .
H59 H 0.413887 0.954361 -0.089237 0.104 Uiso 1 1 calc R U . . .
C60 C 0.3241(10) 0.8885(6) -0.0735(10) 0.078(6) Uani 1 1 d D . . . .
H60 H 0.263623 0.904572 -0.109324 0.094 Uiso 1 1 calc R U . . .
C61 C 0.3255(9) 0.8347(7) -0.0313(10) 0.090(8) Uani 1 1 d D . . . .
H61 H 0.265486 0.816028 -0.037007 0.108 Uiso 1 1 calc R U . . .
C62 C 0.4157(6) 0.8086(7) 0.0195(10) 0.074(5) Uani 1 1 d D . . . .
H62 H 0.415700 0.771257 0.044562 0.089 Uiso 1 1 calc R U . . .
C63 C 0.6165(9) 0.8111(6) 0.1983(8) 0.060(5) Uani 1 1 d D . . . .
C64 C 0.5533(10) 0.8532(7) 0.2128(7) 0.073(6) Uani 1 1 d D . . . .
H64 H 0.510450 0.877361 0.170747 0.088 Uiso 1 1 calc R U . . .
C65 C 0.5550(13) 0.8588(8) 0.2908(6) 0.085(7) Uani 1 1 d D . . . .
H65 H 0.513704 0.888010 0.299917 0.102 Uiso 1 1 calc R U . . .
C66 C 0.6151(11) 0.8231(7) 0.3560(9) 0.093(8) Uani 1 1 d D . . . .
H66 H 0.613294 0.827209 0.407186 0.112 Uiso 1 1 calc R U . . .
C67 C 0.6780(12) 0.7808(8) 0.3414(7) 0.085(7) Uani 1 1 d D . . . .
H67 H 0.721213 0.756850 0.383496 0.102 Uiso 1 1 calc R U . . .
C68 C 0.6757(12) 0.7748(8) 0.2632(6) 0.079(6) Uani 1 1 d D . . . .
H68 H 0.715807 0.744947 0.253828 0.095 Uiso 1 1 calc R U . . .
C69 C 0.5970(9) 0.7226(5) 0.0764(6) 0.037(4) Uani 1 1 d D . . . .
C70 C 0.6051(12) 0.7041(5) 0.0047(7) 0.065(5) Uani 1 1 d D . . . .
H70 H 0.624803 0.733199 -0.024195 0.078 Uiso 1 1 calc R U . . .
C71 C 0.5855(12) 0.6450(5) -0.0266(9) 0.073(6) Uani 1 1 d D . . . .
H71 H 0.588581 0.634126 -0.075876 0.087 Uiso 1 1 calc R U . . .
C72 C 0.5609(13) 0.6034(7) 0.0217(7) 0.087(7) Uani 1 1 d D . . . .
H72 H 0.550655 0.562284 0.006843 0.104 Uiso 1 1 calc R U . . .
C73 C 0.5516(15) 0.6236(6) 0.0922(8) 0.099(8) Uani 1 1 d D . . . .
H73 H 0.528470 0.595169 0.119615 0.119 Uiso 1 1 calc R U . . .
C74 C 0.5732(13) 0.6819(5) 0.1261(8) 0.081(6) Uani 1 1 d D . . . .
H74 H 0.571847 0.692446 0.176085 0.097 Uiso 1 1 calc R U . . .
C75 C 1.1615(10) 0.9372(6) 0.1260(9) 0.075(6) Uani 1 1 d D . . . .
C76 C 1.1332(13) 0.9962(5) 0.1374(12) 0.101(8) Uani 1 1 d D . . . .
H76 H 1.095317 1.001674 0.168549 0.121 Uiso 1 1 calc R U . . .
C77 C 1.1596(11) 1.0474(7) 0.1038(9) 0.115(9) Uani 1 1 d D . . . .
H77 H 1.138200 1.086124 0.111947 0.138 Uiso 1 1 calc R U . . .
C78 C 1.2178(12) 1.0413(6) 0.0580(10) 0.106(8) Uani 1 1 d D . . . .
H78 H 1.231771 1.074499 0.031548 0.127 Uiso 1 1 calc R U . . .
C79 C 1.2539(16) 0.9829(5) 0.0538(13) 0.134(10) Uani 1 1 d D U . . .
H79 H 1.298753 0.978083 0.028549 0.161 Uiso 1 1 calc R U . . .
C80 C 1.2259(11) 0.9313(8) 0.0857(9) 0.112(8) Uani 1 1 d D U . . .
H80 H 1.250357 0.892891 0.080003 0.134 Uiso 1 1 calc R U . . .
C81 C 1.1849(12) 0.8803(6) 0.2766(8) 0.067(5) Uani 1 1 d D . . . .
C82 C 1.2479(13) 0.9295(7) 0.3117(7) 0.083(6) Uani 1 1 d D . . . .
H82 H 1.260752 0.958731 0.279069 0.100 Uiso 1 1 calc R U . . .
C83 C 1.2917(16) 0.9347(9) 0.3958(7) 0.103(8) Uani 1 1 d D U . . .
H83 H 1.333814 0.967948 0.418028 0.124 Uiso 1 1 calc R U . . .
C84 C 1.2761(15) 0.8931(7) 0.4486(10) 0.126(10) Uani 1 1 d D . . . .
H84 H 1.303359 0.898891 0.504559 0.151 Uiso 1 1 calc R U . . .
C85 C 1.2175(14) 0.8422(7) 0.4132(6) 0.087(7) Uani 1 1 d D . . . .
H85 H 1.207139 0.812005 0.445899 0.105 Uiso 1 1 calc R U . . .
C86 C 1.1745(12) 0.8364(7) 0.3292(6) 0.080(6) Uani 1 1 d D . . . .
H86 H 1.137043 0.801439 0.307016 0.096 Uiso 1 1 calc R U . . .
C87 C 1.1840(8) 0.8082(7) 0.1451(7) 0.061(5) Uani 1 1 d D . . . .
C88 C 1.1413(11) 0.7757(6) 0.0728(8) 0.069(5) Uani 1 1 d D . . . .
H88 H 1.079237 0.788260 0.035139 0.083 Uiso 1 1 calc R U . . .
C89 C 1.1872(9) 0.7253(7) 0.0544(11) 0.096(7) Uani 1 1 d D U . . .
H89 H 1.151594 0.700787 0.009824 0.115 Uiso 1 1 calc R U . . .
C90 C 1.2862(10) 0.7113(8) 0.1026(9) 0.110(9) Uani 1 1 d D U . . .
H90 H 1.321385 0.681734 0.086977 0.132 Uiso 1 1 calc R U . . .
C91 C 1.3306(12) 0.7435(7) 0.1750(9) 0.095(8) Uani 1 1 d D . . . .
H91 H 1.395079 0.733080 0.210530 0.114 Uiso 1 1 calc R U . . .
C92 C 1.2806(9) 0.7908(7) 0.1955(10) 0.076(6) Uani 1 1 d D . . . .
H92 H 1.312701 0.811507 0.244361 0.091 Uiso 1 1 calc R U . . .
C93 C 0.9246(7) 0.7035(7) 0.1696(9) 0.059(5) Uani 1 1 d D . . . .
C94 C 1.0267(8) 0.6956(8) 0.2140(9) 0.096(8) Uani 1 1 d D . . . .
H94 H 1.072783 0.718634 0.201561 0.116 Uiso 1 1 calc R U . . .
C95 C 1.0597(10) 0.6533(7) 0.2771(9) 0.093(8) Uani 1 1 d D . . . .
H95 H 1.127958 0.646628 0.305479 0.111 Uiso 1 1 calc R U . . .
C96 C 0.9903(8) 0.6209(8) 0.2977(10) 0.088(7) Uani 1 1 d D . . . .
C97 C 0.8879(9) 0.6267(8) 0.2529(9) 0.089(7) Uani 1 1 d D . . . .
H97 H 0.841649 0.604897 0.266707 0.107 Uiso 1 1 calc R U . . .
C98 C 0.8575(10) 0.6663(6) 0.1867(8) 0.069(6) Uani 1 1 d D . . . .
H98 H 0.789966 0.667935 0.152821 0.082 Uiso 1 1 calc R U . . .
C99 C 0.8963(8) 0.9169(7) 0.3078(9) 0.063(5) Uani 1 1 d D . . . .
C100 C 0.9770(11) 0.9568(7) 0.3389(10) 0.100(7) Uani 1 1 d D U . . .
H100 H 1.027716 0.953478 0.319378 0.120 Uiso 1 1 calc R U . . .
C101 C 0.9872(11) 1.0015(9) 0.3971(10) 0.125(11) Uani 1 1 d D . . . .
H101 H 1.044495 1.025341 0.420350 0.150 Uiso 1 1 calc R U . . .
C102 C 0.9044(9) 1.0074(10) 0.4176(13) 0.120(10) Uani 1 1 d D . . . .
C103 C 0.8176(11) 0.9730(7) 0.3819(9) 0.090(7) Uani 1 1 d D . . . .
H103 H 0.761630 0.981587 0.393397 0.108 Uiso 1 1 calc R U . . .
C104 C 0.8144(9) 0.9256(7) 0.3289(8) 0.085(7) Uani 1 1 d D . . . .
H104 H 0.758618 0.900172 0.307961 0.103 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 1.765(18) . ?
Fe1 C2 1.77(2) . ?
Fe1 P1 2.244(5) . ?
Fe1 Te2 2.560(3) . ?
Fe1 Te1 2.569(3) . ?
Fe1 Fe2 2.631(4) . ?
Fe2 C3 1.76(2) . ?
Fe2 C4 1.80(2) . ?
Fe2 P2 2.224(5) . ?
Fe2 Te2 2.561(3) . ?
Fe2 Te1 2.576(3) . ?
Fe3 C53 1.718(19) . ?
Fe3 C54 1.760(18) . ?
Fe3 P3 2.221(5) . ?
Fe3 Te4 2.551(3) . ?
Fe3 Te3 2.575(3) . ?
Fe3 Fe4 2.634(3) . ?
Fe4 C55 1.70(2) . ?
Fe4 C56 1.723(19) . ?
Fe4 P4 2.249(5) . ?
Fe4 Te4 2.547(3) . ?
Fe4 Te3 2.579(3) . ?
Te1 C41 2.160(14) . ?
Te2 C47 2.114(15) . ?
Te3 C93 2.130(14) . ?
Te4 C99 2.127(14) . ?
F1 C44 1.36(2) . ?
F2 C50 1.32(2) . ?
F3 C96 1.353(19) . ?
F4 C102 1.33(2) . ?
O1 C1 1.120(19) . ?
O2 C2 1.13(2) . ?
O3 C3 1.16(2) . ?
O4 C4 1.11(2) . ?
O5 C53 1.19(2) . ?
O6 C54 1.15(2) . ?
O7 C55 1.19(2) . ?
O8 C56 1.18(2) . ?
P1 C11 1.809(13) . ?
P1 C5 1.847(13) . ?
P1 C17 1.849(13) . ?
P2 C23 1.825(14) . ?
P2 C35 1.841(14) . ?
P2 C29 1.858(13) . ?
P3 C63 1.809(14) . ?
P3 C57 1.831(12) . ?
P3 C69 1.855(12) . ?
P4 C87 1.808(14) . ?
P4 C81 1.823(14) . ?
P4 C75 1.824(14) . ?
C5 C6 1.3900(7) . ?
C5 C10 1.3900(7) . ?
C6 C7 1.3900(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.3899(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.3900(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.3900(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.3900(7) . ?
C11 C12 1.3900(7) . ?
C12 C13 1.3900(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.3900(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.3900(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.3900(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900(7) . ?
C17 C22 1.3900(7) . ?
C18 C19 1.3900(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.3900(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.3900(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.3900(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.3899(7) . ?
C23 C24 1.3900(7) . ?
C24 C25 1.3900(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.3900(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.3900(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.3899(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.3900(7) . ?
C29 C30 1.3900(7) . ?
C30 C31 1.3900(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.3900(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.3900(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.3899(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.3900(7) . ?
C35 C36 1.3900(7) . ?
C36 C37 1.3900(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.3900(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.3900(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.3900(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.3900(7) . ?
C41 C42 1.3900(7) . ?
C42 C43 1.3900(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.3900(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.3900(7) . ?
C45 C46 1.3901(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900(7) . ?
C47 C52 1.3900(7) . ?
C48 C49 1.3900(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.3900(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.3900(7) . ?
C51 C52 1.3900(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C57 C62 1.3900(7) . ?
C57 C58 1.3900(7) . ?
C58 C59 1.3900(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.3900(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.3900(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.3900(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.3900(7) . ?
C63 C64 1.3900(7) . ?
C64 C65 1.3900(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.3900(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.3900(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.3900(7) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C74 1.3899(7) . ?
C69 C70 1.3900(7) . ?
C70 C71 1.3900(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.3900(7) . ?
C71 H71 0.9300 . ?
C72 C73 1.3899(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.3900(7) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900(7) . ?
C75 C80 1.3900(7) . ?
C76 C77 1.3900(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.3899(7) . ?
C77 H77 0.9300 . ?
C78 C79 1.3899(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.3900(7) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C86 1.3900(7) . ?
C81 C82 1.3900(7) . ?
C82 C83 1.3900(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.3900(7) . ?
C83 H83 0.9300 . ?
C84 C85 1.3900(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.3900(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C92 1.3900(7) . ?
C87 C88 1.3900(7) . ?
C88 C89 1.3900(7) . ?
C88 H88 0.9300 . ?
C89 C90 1.3900(7) . ?
C89 H89 0.9300 . ?
C90 C91 1.3900(7) . ?
C90 H90 0.9300 . ?
C91 C92 1.3900(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 C94 1.3900(7) . ?
C93 C98 1.3900(7) . ?
C94 C95 1.3900(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.3900(7) . ?
C95 H95 0.9300 . ?
C96 C97 1.3899(7) . ?
C97 C98 1.3900(7) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C99 C100 1.3900(7) . ?
C99 C104 1.3900(7) . ?
C100 C101 1.3900(7) . ?
C100 H100 0.9300 . ?
C101 C102 1.3899(7) . ?
C101 H101 0.9300 . ?
C102 C103 1.3900(7) . ?
C103 C104 1.3900(7) . ?
C103 H103 0.9300 . ?
C104 H104 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
C1 Fe1 C2 95.7(9) . . ?
C1 Fe1 P1 94.8(5) . . ?
C2 Fe1 P1 92.8(7) . . ?
C1 Fe1 Te2 156.3(5) . . ?
C2 Fe1 Te2 89.3(6) . . ?
P1 Fe1 Te2 108.14(15) . . ?
C1 Fe1 Te1 84.7(6) . . ?
C2 Fe1 Te1 153.1(7) . . ?
P1 Fe1 Te1 114.02(16) . . ?
Te2 Fe1 Te1 80.58(8) . . ?
C1 Fe1 Fe2 97.4(5) . . ?
C2 Fe1 Fe2 94.1(7) . . ?
P1 Fe1 Fe2 165.40(18) . . ?
Te2 Fe1 Fe2 59.11(8) . . ?
Te1 Fe1 Fe2 59.38(8) . . ?
C3 Fe2 C4 94.8(9) . . ?
C3 Fe2 P2 95.6(6) . . ?
C4 Fe2 P2 95.6(8) . . ?
C3 Fe2 Te2 156.3(6) . . ?
C4 Fe2 Te2 90.0(6) . . ?
P2 Fe2 Te2 107.00(15) . . ?
C3 Fe2 Te1 84.9(6) . . ?
C4 Fe2 Te1 153.0(8) . . ?
P2 Fe2 Te1 111.37(18) . . ?
Te2 Fe2 Te1 80.44(8) . . ?
C3 Fe2 Fe1 97.4(6) . . ?
C4 Fe2 Fe1 94.3(7) . . ?
P2 Fe2 Fe1 162.95(18) . . ?
Te2 Fe2 Fe1 59.07(8) . . ?
Te1 Fe2 Fe1 59.13(8) . . ?
C53 Fe3 C54 93.2(9) . . ?
C53 Fe3 P3 94.3(6) . . ?
C54 Fe3 P3 98.2(5) . . ?
C53 Fe3 Te4 91.0(6) . . ?
C54 Fe3 Te4 153.7(5) . . ?
P3 Fe3 Te4 107.36(15) . . ?
C53 Fe3 Te3 154.4(6) . . ?
C54 Fe3 Te3 84.8(6) . . ?
P3 Fe3 Te3 111.27(18) . . ?
Te4 Fe3 Te3 80.35(8) . . ?
C53 Fe3 Fe4 95.6(6) . . ?
C54 Fe3 Fe4 94.9(5) . . ?
P3 Fe3 Fe4 163.11(19) . . ?
Te4 Fe3 Fe4 58.83(8) . . ?
Te3 Fe3 Fe4 59.34(8) . . ?
C55 Fe4 C56 93.9(11) . . ?
C55 Fe4 P4 96.5(7) . . ?
C56 Fe4 P4 94.1(6) . . ?
C55 Fe4 Te4 90.4(7) . . ?
C56 Fe4 Te4 157.6(5) . . ?
P4 Fe4 Te4 107.30(16) . . ?
C55 Fe4 Te3 150.7(7) . . ?
C56 Fe4 Te3 85.3(7) . . ?
P4 Fe4 Te3 112.86(17) . . ?
Te4 Fe4 Te3 80.35(8) . . ?
C55 Fe4 Fe3 92.1(7) . . ?
C56 Fe4 Fe3 98.9(5) . . ?
P4 Fe4 Fe3 163.94(19) . . ?
Te4 Fe4 Fe3 58.97(8) . . ?
Te3 Fe4 Fe3 59.20(9) . . ?
C41 Te1 Fe1 109.6(4) . . ?
C41 Te1 Fe2 109.3(4) . . ?
Fe1 Te1 Fe2 61.50(8) . . ?
C47 Te2 Fe1 111.3(4) . . ?
C47 Te2 Fe2 110.3(4) . . ?
Fe1 Te2 Fe2 61.82(8) . . ?
C93 Te3 Fe3 108.2(4) . . ?
C93 Te3 Fe4 107.8(4) . . ?
Fe3 Te3 Fe4 61.46(9) . . ?
C99 Te4 Fe4 111.7(4) . . ?
C99 Te4 Fe3 111.1(4) . . ?
Fe4 Te4 Fe3 62.20(8) . . ?
C11 P1 C5 100.9(7) . . ?
C11 P1 C17 103.4(6) . . ?
C5 P1 C17 102.0(6) . . ?
C11 P1 Fe1 119.3(4) . . ?
C5 P1 Fe1 114.0(4) . . ?
C17 P1 Fe1 114.9(5) . . ?
C23 P2 C35 103.0(6) . . ?
C23 P2 C29 101.2(6) . . ?
C35 P2 C29 103.0(6) . . ?
C23 P2 Fe2 117.9(5) . . ?
C35 P2 Fe2 114.7(5) . . ?
C29 P2 Fe2 115.0(4) . . ?
C63 P3 C57 101.4(6) . . ?
C63 P3 C69 101.7(6) . . ?
C57 P3 C69 99.2(6) . . ?
C63 P3 Fe3 114.9(5) . . ?
C57 P3 Fe3 116.2(4) . . ?
C69 P3 Fe3 120.4(4) . . ?
C87 P4 C81 102.1(7) . . ?
C87 P4 C75 102.7(7) . . ?
C81 P4 C75 103.3(6) . . ?
C87 P4 Fe4 119.8(4) . . ?
C81 P4 Fe4 116.9(6) . . ?
C75 P4 Fe4 110.0(5) . . ?
O1 C1 Fe1 176.6(17) . . ?
O2 C2 Fe1 179(2) . . ?
O3 C3 Fe2 176.2(18) . . ?
O4 C4 Fe2 175.7(19) . . ?
C6 C5 C10 119.0(13) . . ?
C6 C5 P1 122.5(9) . . ?
C10 C5 P1 118.3(10) . . ?
C5 C6 C7 120.0(15) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.5(16) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.6(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 117.5(15) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C5 122.1(14) . . ?
C9 C10 H10 119.0 . . ?
C5 C10 H10 119.0 . . ?
C16 C11 C12 117.0(13) . . ?
C16 C11 P1 123.2(9) . . ?
C12 C11 P1 119.7(9) . . ?
C13 C12 C11 123.2(13) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C14 C13 C12 117.3(14) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C13 C14 C15 121.8(14) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 118.4(14) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 122.1(14) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C22 121.6(13) . . ?
C18 C17 P1 120.8(9) . . ?
C22 C17 P1 117.4(8) . . ?
C17 C18 C19 120.1(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.9(14) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 118.2(14) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C22 123.5(14) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C17 116.6(13) . . ?
C21 C22 H22 121.7 . . ?
C17 C22 H22 121.7 . . ?
C28 C23 C24 115.8(13) . . ?
C28 C23 P2 127.3(9) . . ?
C24 C23 P2 116.7(9) . . ?
C25 C24 C23 120.8(13) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 122.0(14) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 118.3(15) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 118.3(15) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C23 C28 C27 124.4(15) . . ?
C23 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C34 C29 C30 120.9(13) . . ?
C34 C29 P2 117.7(9) . . ?
C30 C29 P2 121.3(8) . . ?
C31 C30 C29 119.5(14) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 121.6(15) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 116.6(14) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
C34 C33 C32 124.0(14) . . ?
C34 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C33 C34 C29 117.1(13) . . ?
C33 C34 H34 121.4 . . ?
C29 C34 H34 121.4 . . ?
C40 C35 C36 119.7(13) . . ?
C40 C35 P2 119.9(9) . . ?
C36 C35 P2 120.3(8) . . ?
C35 C36 C37 121.9(13) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 117.8(15) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C39 121.0(15) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.6(14) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 119.0(13) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
C46 C41 C42 127.9(14) . . ?
C46 C41 Te1 110.5(9) . . ?
C42 C41 Te1 120.6(8) . . ?
C43 C42 C41 117.2(14) . . ?
C43 C42 H42 121.4 . . ?
C41 C42 H42 121.4 . . ?
C42 C43 C44 118.7(15) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
F1 C44 C43 112.6(14) . . ?
F1 C44 C45 129.1(13) . . ?
C43 C44 C45 118.3(16) . . ?
C44 C45 C46 126.9(16) . . ?
C44 C45 H45 116.5 . . ?
C46 C45 H45 116.5 . . ?
C41 C46 C45 108.3(13) . . ?
C41 C46 H46 125.9 . . ?
C45 C46 H46 125.9 . . ?
C48 C47 C52 121.0(14) . . ?
C48 C47 Te2 120.0(9) . . ?
C52 C47 Te2 118.9(9) . . ?
C47 C48 C49 116.5(15) . . ?
C47 C48 H48 121.8 . . ?
C49 C48 H48 121.8 . . ?
C50 C49 C48 124.0(16) . . ?
C50 C49 H49 118.0 . . ?
C48 C49 H49 118.0 . . ?
F2 C50 C51 123.4(15) . . ?
F2 C50 C49 118.5(15) . . ?
C51 C50 C49 118.1(17) . . ?
C50 C51 C52 119.5(16) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C47 C52 C51 120.9(14) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
O5 C53 Fe3 177.7(17) . . ?
O6 C54 Fe3 177(2) . . ?
O7 C55 Fe4 175(2) . . ?
O8 C56 Fe4 177.8(17) . . ?
C62 C57 C58 117.7(13) . . ?
C62 C57 P3 121.3(9) . . ?
C58 C57 P3 121.0(8) . . ?
C59 C58 C57 122.8(14) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C60 C59 C58 118.5(15) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C61 C60 C59 119.7(14) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 C60 120.7(14) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C57 120.5(13) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C68 C63 C64 117.3(14) . . ?
C68 C63 P3 120.6(9) . . ?
C64 C63 P3 122.0(9) . . ?
C63 C64 C65 119.3(14) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C66 C65 C64 123.4(15) . . ?
C66 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
C65 C66 C67 117.3(15) . . ?
C65 C66 H66 121.4 . . ?
C67 C66 H66 121.4 . . ?
C66 C67 C68 119.3(14) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C63 C68 C67 123.3(14) . . ?
C63 C68 H68 118.3 . . ?
C67 C68 H68 118.3 . . ?
C74 C69 C70 122.3(12) . . ?
C74 C69 P3 123.9(8) . . ?
C70 C69 P3 113.7(8) . . ?
C71 C70 C69 124.2(13) . . ?
C71 C70 H70 117.9 . . ?
C69 C70 H70 117.9 . . ?
C72 C71 C70 114.7(14) . . ?
C72 C71 H71 122.6 . . ?
C70 C71 H71 122.6 . . ?
C73 C72 C71 119.6(15) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C72 126.9(16) . . ?
C74 C73 H73 116.6 . . ?
C72 C73 H73 116.6 . . ?
C69 C74 C73 112.1(13) . . ?
C69 C74 H74 124.0 . . ?
C73 C74 H74 124.0 . . ?
C76 C75 C80 117.1(14) . . ?
C76 C75 P4 120.0(10) . . ?
C80 C75 P4 122.8(10) . . ?
C77 C76 C75 122.4(16) . . ?
C77 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C78 C77 C76 120.5(16) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C79 C78 C77 116.6(17) . . ?
C79 C78 H78 121.7 . . ?
C77 C78 H78 121.7 . . ?
C78 C79 C80 122.9(18) . . ?
C78 C79 H79 118.6 . . ?
C80 C79 H79 118.6 . . ?
C75 C80 C79 120.0(17) . . ?
C75 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C86 C81 C82 116.9(13) . . ?
C86 C81 P4 120.1(9) . . ?
C82 C81 P4 123.0(9) . . ?
C81 C82 C83 119.7(14) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C84 C83 C82 123.5(16) . . ?
C84 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C85 C84 C83 116.5(16) . . ?
C85 C84 H84 121.8 . . ?
C83 C84 H84 121.8 . . ?
C86 C85 C84 120.1(15) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 123.1(14) . . ?
C85 C86 H86 118.4 . . ?
C81 C86 H86 118.4 . . ?
C92 C87 C88 115.8(13) . . ?
C92 C87 P4 123.4(10) . . ?
C88 C87 P4 120.7(9) . . ?
C89 C88 C87 122.8(14) . . ?
C89 C88 H88 118.6 . . ?
C87 C88 H88 118.6 . . ?
C88 C89 C90 120.0(15) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C91 C90 C89 117.3(15) . . ?
C91 C90 H90 121.3 . . ?
C89 C90 H90 121.3 . . ?
C90 C91 C92 121.3(15) . . ?
C90 C91 H91 119.3 . . ?
C92 C91 H91 119.3 . . ?
C87 C92 C91 121.9(14) . . ?
C87 C92 H92 119.0 . . ?
C91 C92 H92 119.0 . . ?
C94 C93 C98 118.8(13) . . ?
C94 C93 Te3 119.9(9) . . ?
C98 C93 Te3 120.9(8) . . ?
C93 C94 C95 120.0(14) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 119.6(14) . . ?
C96 C95 H95 120.2 . . ?
C94 C95 H95 120.2 . . ?
F3 C96 C97 116.3(13) . . ?
F3 C96 C95 122.1(13) . . ?
C97 C96 C95 121.5(14) . . ?
C96 C97 C98 117.4(13) . . ?
C96 C97 H97 121.3 . . ?
C98 C97 H97 121.3 . . ?
C97 C98 C93 122.2(13) . . ?
C97 C98 H98 118.9 . . ?
C93 C98 H98 118.9 . . ?
C100 C99 C104 118.8(14) . . ?
C100 C99 Te4 121.1(10) . . ?
C104 C99 Te4 120.0(9) . . ?
C99 C100 C101 124.4(15) . . ?
C99 C100 H100 117.8 . . ?
C101 C100 H100 117.8 . . ?
C102 C101 C100 114.4(16) . . ?
C102 C101 H101 122.8 . . ?
C100 C101 H101 122.8 . . ?
F4 C102 C101 120.3(15) . . ?
F4 C102 C103 116.1(14) . . ?
C101 C102 C103 123.2(17) . . ?
C102 C103 C104 120.0(16) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C99 118.7(14) . . ?
C103 C104 H104 120.7 . . ?
C99 C104 H104 120.7 . . ?

_refine_diff_density_max         2.118
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.108


