# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_lb-1-40_scale
_database_code_depnum_ccdc_archive 'CCDC 2422887'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian National University
Australia
;
#Added by publCIF



_audit_update_record             
;
2025-02-11 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 Fe O P Te'
_chemical_formula_sum            'C32 H25 Fe O P Te'
_chemical_formula_weight         639.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H25 Fe1 O1 P1 Te1'
_chemical_oxdiff_usercomment     'Green Xtal from DCM/Pent Vap'
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'

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

_cell_length_a                   7.6985(2)
_cell_length_b                   19.2903(5)
_cell_length_c                   17.9591(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.031(3)
_cell_angle_gamma                90
_cell_volume                     2665.37(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12406
_cell_measurement_temperature    149.97(18)
_cell_measurement_theta_max      29.4270
_cell_measurement_theta_min      3.8590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -14 -22 0.0757
0 14 22 0.0757
11 5 -2 0.1356
-11 -5 2 0.1356
0 27 0 0.0142
0 -27 0 0.0463

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Crystals grown from vapor-vapor diffusion of n-pentane into DCM solution.'
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0063 -14.0030 -22.0101 0.2400 0.9814 -0.0378
-0.0063 14.0030 22.0101 -0.2400 -0.9814 0.0378
11.0062 5.0052 -1.9856 -0.0175 -0.0147 1.0311
-11.0062 -5.0052 1.9856 0.0175 0.0147 -1.0311
0.0005 27.0204 0.0061 -0.9382 -0.2859 0.1581
-0.0005 -27.0204 -0.0061 0.9382 0.2859 -0.1581

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.001
_diffrn_reflns_theta_min         3.366
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.97(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  17.00   1.00   21.00    --  -11.22 -57.00-150.00  100
  2  ω    -87.00  21.00   1.00   21.00    --  -11.22 -77.00  90.00  108
  3  ω    -39.00  62.00   1.00   21.00    --  -11.22  57.00   0.00  101
  4  ω    -83.00 -58.00   1.00   21.00    --  -11.22 -57.00 -30.00   25
  5  ω    -20.00  52.00   1.00   21.00    --   11.46 -99.00 150.00   72
  6  ω     35.00 100.00   1.00   21.00    --   11.46 178.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0162207000
_diffrn_orient_matrix_UB_12      -0.0347247000
_diffrn_orient_matrix_UB_13      0.0111907000
_diffrn_orient_matrix_UB_21      -0.0033623000
_diffrn_orient_matrix_UB_22      -0.0105731000
_diffrn_orient_matrix_UB_23      -0.0378645000
_diffrn_orient_matrix_UB_31      0.0906692000
_diffrn_orient_matrix_UB_32      0.0058490000
_diffrn_orient_matrix_UB_33      -0.0019757000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5718
_reflns_number_total             6886
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+3.8858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C16(H16), C22(H22), C3(H3), C4(H4), C2(H2), C25(H25), C17(H17),
 C23(H23), C20(H20), C5(H5), C18(H18), C19(H19), C6(H6), C30(H30), C32(H32),
 C24(H24), C29(H29), C28(H28), C10(H10), C31(H31), C11(H11), C14(H14), C13(H13),
  C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.21428(2) 0.36357(2) 0.71539(2) 0.02509(6) Uani 1 1 d . . . . .
Fe1 Fe 0.21845(5) 0.48951(2) 0.66369(2) 0.01833(8) Uani 1 1 d . . . . .
P1 P 0.08584(8) 0.53070(3) 0.76093(3) 0.01721(13) Uani 1 1 d . . . . .
O1 O -0.0960(3) 0.46222(12) 0.57629(12) 0.0417(5) Uani 1 1 d . . . . .
C21 C 0.2355(3) 0.56661(13) 0.83214(13) 0.0188(5) Uani 1 1 d . . . . .
C15 C -0.0489(3) 0.47129(12) 0.81402(14) 0.0195(5) Uani 1 1 d . . . . .
C26 C 0.2376(3) 0.63635(14) 0.85183(15) 0.0245(5) Uani 1 1 d . . . . .
H26 H 0.155811 0.666562 0.830535 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3840(4) 0.31856(14) 0.64474(16) 0.0290(6) Uani 1 1 d . . . . .
C16 C -0.1732(3) 0.43190(14) 0.77503(15) 0.0254(5) Uani 1 1 d . . . . .
H16 H -0.182172 0.435119 0.723362 0.031 Uiso 1 1 calc R . . . .
C22 C 0.3609(3) 0.52234(14) 0.86418(14) 0.0241(5) Uani 1 1 d . . . . .
H22 H 0.361322 0.475679 0.851155 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4699(3) 0.53180(14) 0.68693(15) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.524796 0.535275 0.733754 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3575(4) 0.58204(14) 0.65264(15) 0.0274(6) Uani 1 1 d . . . . .
H4 H 0.325256 0.624161 0.673205 0.033 Uiso 1 1 calc R . . . .
C27 C -0.0708(3) 0.60053(13) 0.74124(14) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.4826(3) 0.47634(14) 0.63737(16) 0.0274(6) Uani 1 1 d . . . . .
H2 H 0.548457 0.436485 0.645715 0.033 Uiso 1 1 calc R . . . .
C1 C 0.0276(4) 0.47157(15) 0.61252(15) 0.0277(6) Uani 1 1 d . . . . .
C25 C 0.3619(4) 0.66086(15) 0.90339(16) 0.0296(6) Uani 1 1 d . . . . .
H25 H 0.362317 0.707425 0.916795 0.035 Uiso 1 1 calc R . . . .
C17 C -0.2836(3) 0.38811(15) 0.81165(16) 0.0289(6) Uani 1 1 d . . . . .
H17 H -0.366133 0.362304 0.784624 0.035 Uiso 1 1 calc R . . . .
C23 C 0.4841(4) 0.54731(15) 0.91499(14) 0.0285(6) Uani 1 1 d . . . . .
H23 H 0.567058 0.517453 0.936009 0.034 Uiso 1 1 calc R . . . .
C20 C -0.0373(4) 0.46519(14) 0.89148(15) 0.0275(6) Uani 1 1 d . . . . .
H20 H 0.045295 0.490719 0.918778 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3038(4) 0.55643(15) 0.58183(15) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.231170 0.579020 0.547195 0.036 Uiso 1 1 calc R . . . .
C18 C -0.2717(4) 0.38260(14) 0.88823(16) 0.0296(6) Uani 1 1 d . . . . .
H18 H -0.345937 0.353177 0.913025 0.035 Uiso 1 1 calc R . . . .
C19 C -0.1487(4) 0.42112(15) 0.92778(15) 0.0330(6) Uani 1 1 d . . . . .
H19 H -0.140423 0.417465 0.979416 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3800(4) 0.49044(15) 0.57290(15) 0.0297(6) Uani 1 1 d . . . . .
H6 H 0.364896 0.461532 0.531737 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4862(4) 0.29716(14) 0.60137(16) 0.0307(6) Uani 1 1 d . . . . .
C30 C -0.3121(4) 0.70528(15) 0.71026(18) 0.0356(7) Uani 1 1 d . . . . .
H30 H -0.391369 0.740736 0.700145 0.043 Uiso 1 1 calc R . . . .
C32 C -0.0978(4) 0.62505(14) 0.66873(16) 0.0292(6) Uani 1 1 d . . . . .
H32 H -0.034179 0.606697 0.630318 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4847(4) 0.61661(16) 0.93477(15) 0.0297(6) Uani 1 1 d . . . . .
H24 H 0.567678 0.633313 0.969136 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6053(4) 0.27626(14) 0.54576(16) 0.0302(6) Uani 1 1 d . . . . .
C29 C -0.2871(4) 0.68104(14) 0.78203(17) 0.0311(6) Uani 1 1 d . . . . .
H29 H -0.349481 0.700210 0.820366 0.037 Uiso 1 1 calc R . . . .
C28 C -0.1694(3) 0.62823(14) 0.79720(15) 0.0267(6) Uani 1 1 d . . . . .
H28 H -0.156233 0.611108 0.845473 0.032 Uiso 1 1 calc R . . . .
C10 C 0.7781(4) 0.29920(15) 0.54929(18) 0.0353(7) Uani 1 1 d . . . . .
H10 H 0.819619 0.324735 0.590077 0.042 Uiso 1 1 calc R . . . .
C31 C -0.2198(4) 0.67696(16) 0.65369(18) 0.0384(7) Uani 1 1 d . . . . .
H31 H -0.238836 0.692530 0.605073 0.046 Uiso 1 1 calc R . . . .
C11 C 0.8867(4) 0.28369(17) 0.4918(2) 0.0437(8) Uani 1 1 d . . . . .
H11 H 1.000653 0.299744 0.493867 0.052 Uiso 1 1 calc R . . . .
C14 C 0.5506(4) 0.23593(17) 0.48561(17) 0.0385(7) Uani 1 1 d . . . . .
H14 H 0.437271 0.219156 0.482981 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6624(5) 0.22031(18) 0.42940(17) 0.0448(8) Uani 1 1 d . . . . .
H13 H 0.623888 0.192771 0.389640 0.054 Uiso 1 1 calc R . . . .
C12 C 0.8284(5) 0.24485(18) 0.43169(19) 0.0460(9) Uani 1 1 d . . . . .
H12 H 0.901792 0.235437 0.392924 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Fe1 2.6014(4) . ?
Te1 C7 2.047(3) . ?
Fe1 P1 2.2021(7) . ?
Fe1 C3 2.128(3) . ?
Fe1 C4 2.094(3) . ?
Fe1 C2 2.120(3) . ?
Fe1 C1 1.740(3) . ?
Fe1 C5 2.080(3) . ?
Fe1 C6 2.085(3) . ?
P1 C21 1.827(2) . ?
P1 C15 1.836(2) . ?
P1 C27 1.834(3) . ?
O1 C1 1.148(3) . ?
C21 C26 1.391(3) . ?
C21 C22 1.397(4) . ?
C15 C16 1.391(4) . ?
C15 C20 1.396(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(4) . ?
C7 C8 1.200(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.425(4) . ?
C3 C2 1.397(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(4) . ?
C27 C32 1.394(4) . ?
C27 C28 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C6 1.405(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.437(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.378(4) . ?
C30 C31 1.374(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.393(4) . ?
C24 H24 0.9300 . ?
C9 C10 1.401(4) . ?
C9 C14 1.385(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.384(4) . ?
C28 H28 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C31 H31 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.362(5) . ?
C12 H12 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
C7 Te1 Fe1 99.13(8) . . ?
P1 Fe1 Te1 92.40(2) . . ?
C3 Fe1 Te1 108.09(7) . . ?
C3 Fe1 P1 98.64(8) . . ?
C4 Fe1 Te1 147.40(8) . . ?
C4 Fe1 P1 91.18(8) . . ?
C4 Fe1 C3 39.42(10) . . ?
C4 Fe1 C2 65.37(11) . . ?
C2 Fe1 Te1 89.52(8) . . ?
C2 Fe1 P1 134.07(8) . . ?
C2 Fe1 C3 38.41(10) . . ?
C1 Fe1 Te1 88.97(9) . . ?
C1 Fe1 P1 94.82(9) . . ?
C1 Fe1 C3 157.67(11) . . ?
C1 Fe1 C4 122.98(12) . . ?
C1 Fe1 C2 131.10(12) . . ?
C1 Fe1 C5 91.84(12) . . ?
C1 Fe1 C6 96.01(12) . . ?
C5 Fe1 Te1 147.13(9) . . ?
C5 Fe1 P1 120.23(9) . . ?
C5 Fe1 C3 65.97(11) . . ?
C5 Fe1 C4 39.54(11) . . ?
C5 Fe1 C2 65.62(11) . . ?
C5 Fe1 C6 39.66(11) . . ?
C6 Fe1 Te1 107.60(8) . . ?
C6 Fe1 P1 157.36(8) . . ?
C6 Fe1 C3 65.58(11) . . ?
C6 Fe1 C4 66.27(11) . . ?
C6 Fe1 C2 39.03(11) . . ?
C21 P1 Fe1 113.15(8) . . ?
C21 P1 C15 103.14(11) . . ?
C21 P1 C27 104.51(11) . . ?
C15 P1 Fe1 118.24(8) . . ?
C27 P1 Fe1 115.61(8) . . ?
C27 P1 C15 100.30(11) . . ?
C26 C21 P1 123.06(19) . . ?
C26 C21 C22 119.0(2) . . ?
C22 C21 P1 117.76(19) . . ?
C16 C15 P1 118.09(19) . . ?
C16 C15 C20 118.3(2) . . ?
C20 C15 P1 123.6(2) . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C8 C7 Te1 175.0(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
Fe1 C3 H3 125.9 . . ?
C4 C3 Fe1 69.00(15) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 Fe1 70.45(15) . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.5(2) . . ?
Fe1 C4 H4 124.2 . . ?
C3 C4 Fe1 71.58(15) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Fe1 69.70(15) . . ?
C5 C4 C3 107.8(2) . . ?
C5 C4 H4 126.1 . . ?
C32 C27 P1 120.3(2) . . ?
C28 C27 P1 121.1(2) . . ?
C28 C27 C32 118.6(2) . . ?
Fe1 C2 H2 125.8 . . ?
C3 C2 Fe1 71.14(15) . . ?
C3 C2 H2 125.5 . . ?
C3 C2 C6 109.1(2) . . ?
C6 C2 Fe1 69.18(15) . . ?
C6 C2 H2 125.5 . . ?
O1 C1 Fe1 176.6(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
Fe1 C5 H5 124.5 . . ?
C4 C5 Fe1 70.76(15) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 107.9(2) . . ?
C6 C5 Fe1 70.36(15) . . ?
C6 C5 H5 126.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
Fe1 C6 H6 123.7 . . ?
C2 C6 Fe1 71.80(15) . . ?
C2 C6 C5 107.7(2) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 Fe1 69.98(15) . . ?
C5 C6 H6 126.1 . . ?
C7 C8 C9 175.4(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C10 C9 C8 120.5(3) . . ?
C14 C9 C8 121.0(3) . . ?
C14 C9 C10 118.3(3) . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?


_ins_header                      
;
TITL LB-1-40_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 0.71073   7.698522  19.290303  17.959094  90.0000  92.0311  90.0000
ZERR    4.00   0.000236   0.000527   0.000504   0.0000   0.0027   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H O P Fe Te
UNIT 128.00 100.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_original_sample_id LB-1-40
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.727

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

data_liam2_scale
_database_code_depnum_ccdc_archive 'CCDC 2422888'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian National University
Australia
;
_audit_update_record             
;
2025-02-11 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 N2 O3 Re Si Te'
_chemical_formula_sum            'C18 H17 N2 O3 Re Si Te'
_chemical_formula_weight         651.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H17 N2 O3 Re1 Si1 Te1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0960(3)
_cell_length_b                   7.1524(4)
_cell_length_c                   11.2227(7)
_cell_angle_alpha                80.861(5)
_cell_angle_beta                 73.077(5)
_cell_angle_gamma                72.852(4)
_cell_volume                     519.04(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3526
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.1400
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    7.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 7 -7 0.0240
-8 -3 -13 0.0332
7 8 -2 0.0245
-4 -7 8 0.0210
8 4 12 0.0302
-6 -8 3 0.0250
7 1 13 0.0355
3 7 -8 0.0262
-8 3 -8 0.0437
9 -2 8 0.0396
-2 -9 4 0.0300
-9 2 -1 0.0486
8 -3 0 0.0454
4 10 1 0.0231
5 9 8 0.0210
-4 -9 -8 0.0234
-8 -2 6 0.0365
7 0 -8 0.0383

_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0090 7.0153 -6.9872 -0.2969 0.4551 0.7952
-7.9917 -2.9862 -12.9908 -0.4654 0.7106 -0.5433
7.0058 8.0099 -1.9908 -0.1113 0.1819 0.9897
-4.0100 -7.0169 7.9858 0.3019 -0.5196 -0.8094
7.9927 3.9878 11.9920 0.3764 -0.6571 0.6179
-6.0062 -8.0106 2.9905 0.1979 -0.2263 -0.9355
6.9912 0.9853 12.9900 0.5520 -0.7087 0.3543
3.0094 7.0159 -7.9869 -0.3835 0.4994 0.7411
-7.9971 3.0054 -7.9986 -0.9451 0.3222 -0.2518
8.9976 -2.0045 7.9996 0.9426 -0.3130 0.3806
-2.0047 -9.0083 3.9938 0.6135 -0.1994 -0.7369
-9.0046 1.9929 -1.0091 -0.9078 -0.1385 -0.4798
8.0051 -2.9922 0.0095 0.9053 0.1938 0.3653
4.0008 10.0020 1.0015 -0.5094 -0.0939 0.8630
4.9945 8.9914 7.9932 -0.3089 -0.5143 0.7717
-3.9939 -8.9904 -7.9921 0.3905 0.5344 -0.7034
-8.0108 -2.0176 5.9832 -0.4550 -0.5259 -0.7523
7.0123 0.0200 -7.9812 0.5316 0.6568 0.5915

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7897
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.100
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  80.00   1.00   40.00    --   12.89  77.00 -30.00   94
  2  ω     -4.00  80.00   1.00   40.00    --   12.89  57.00 120.00   84
  3  ω    -55.00  40.00   1.00   40.00    --   12.89 -77.00-150.00   95
  4  ω    -20.00  25.00   1.00   40.00    --  -13.91 -99.00 -30.00   45
  5  ω     34.00  85.00   1.00   40.00    --   12.89-178.00-180.00   51
  6  ω    -14.00  80.00   1.00   40.00    --   12.89  77.00-150.00   94
  7  ω    -55.00  40.00   1.00   40.00    --   12.89 -77.00  90.00   95
  8  ω    -20.00  52.00   1.00   40.00    --   12.89 -99.00 -60.00   72
  9  ω    -20.00  49.00   1.00   40.00    --   12.89 -99.00 150.00   69
 10  ω    -20.00  52.00   1.00   40.00    --   12.89 -99.00   0.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0816557000
_diffrn_orient_matrix_UB_12      -0.0840886000
_diffrn_orient_matrix_UB_13      0.0049230000
_diffrn_orient_matrix_UB_21      0.0201819000
_diffrn_orient_matrix_UB_22      -0.0109952000
_diffrn_orient_matrix_UB_23      -0.0645863000
_diffrn_orient_matrix_UB_31      0.0682207000
_diffrn_orient_matrix_UB_32      0.0603994000
_diffrn_orient_matrix_UB_33      -0.0140265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                3993
_reflns_number_total             4099
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 
;
 Flack x determined using 1699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0069P)²+3.1520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O3) = Uanis(O1)
Uanis(C7) = Uanis(C8) = Uanis(C6)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.53219(5) 0.47211(4) 0.33811(4) 0.01615(14) Uani 1 1 d . . . . .
Te1 Te 0.35396(14) 0.16049(14) 0.43481(9) 0.0219(3) Uani 1 1 d . . . . .
Si1 Si 0.1801(7) 0.1646(7) 0.9066(4) 0.0303(10) Uani 1 1 d . . . . .
O1 O 0.737(3) 0.808(2) 0.2059(13) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.944(2) 0.177(2) 0.2403(12) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.423(2) 0.484(2) 0.0916(11) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.2484(18) 0.6562(19) 0.4400(11) 0.021(3) Uani 1 1 d . . . . .
N2 N 0.579(2) 0.483(2) 0.5190(12) 0.023(3) Uani 1 1 d . . . . .
C1 C 0.309(2) 0.168(2) 0.6238(14) 0.025(4) Uani 1 1 d . . . . .
C2 C 0.277(2) 0.163(2) 0.7355(15) 0.028(4) Uani 1 1 d . . . . .
C3 C 0.055(3) 0.424(2) 0.9459(15) 0.041(4) Uani 1 1 d . . . . .
H3A H 0.157875 0.488685 0.941929 0.061 Uiso 1 1 calc GR . . . .
H3B H -0.034001 0.425471 1.028683 0.061 Uiso 1 1 calc GR . . . .
H3C H -0.022354 0.490662 0.887169 0.061 Uiso 1 1 calc GR . . . .
C4 C -0.019(3) 0.026(3) 0.9538(17) 0.055(6) Uani 1 1 d . . . . .
H4A H -0.115182 0.076934 0.903731 0.083 Uiso 1 1 calc GR . . . .
H4B H -0.089691 0.040882 1.040328 0.083 Uiso 1 1 calc GR . . . .
H4C H 0.044006 -0.110267 0.941714 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.386(4) 0.048(3) 0.982(2) 0.069(7) Uani 1 1 d . . . . .
H5A H 0.453365 -0.080650 0.953911 0.104 Uiso 1 1 calc GR . . . .
H5B H 0.330756 0.037899 1.071060 0.104 Uiso 1 1 calc GR . . . .
H5C H 0.482563 0.125793 0.961094 0.104 Uiso 1 1 calc GR . . . .
C6 C 0.652(3) 0.678(3) 0.2664(14) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.786(3) 0.289(3) 0.2782(16) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.472(3) 0.467(3) 0.1835(17) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.082(2) 0.734(2) 0.3991(15) 0.024(3) Uani 1 1 d . . . . .
H10 H 0.090666 0.714136 0.317469 0.029 Uiso 1 1 calc R . . . .
C11 C -0.106(2) 0.843(2) 0.4673(17) 0.036(4) Uani 1 1 d . . . . .
H11 H -0.217860 0.890832 0.433781 0.043 Uiso 1 1 calc R . . . .
C12 C -0.116(2) 0.874(2) 0.5854(15) 0.029(4) Uani 1 1 d . . . . .
H12 H -0.236790 0.946732 0.634491 0.035 Uiso 1 1 calc R . . . .
C13 C 0.053(2) 0.799(2) 0.6334(14) 0.023(3) Uani 1 1 d . . . . .
H13 H 0.046810 0.820858 0.714258 0.028 Uiso 1 1 calc R . . . .
C14 C 0.235(2) 0.690(2) 0.5578(13) 0.021(3) Uani 1 1 d . . . . .
C15 C 0.421(2) 0.6022(19) 0.6015(12) 0.020(3) Uani 1 1 d . . . . .
C16 C 0.439(2) 0.629(2) 0.7161(14) 0.025(3) Uani 1 1 d . . . . .
H16 H 0.334042 0.713707 0.768858 0.030 Uiso 1 1 calc R . . . .
C17 C 0.616(3) 0.528(2) 0.7519(15) 0.032(4) Uani 1 1 d . . . . .
H17 H 0.628566 0.540665 0.830259 0.038 Uiso 1 1 calc R . . . .
C18 C 0.772(2) 0.409(2) 0.6710(13) 0.026(3) Uani 1 1 d . . . . .
H18 H 0.892036 0.340663 0.693232 0.031 Uiso 1 1 calc R . . . .
C19 C 0.748(2) 0.394(2) 0.5558(14) 0.023(3) Uani 1 1 d . . . . .
H19 H 0.856132 0.316327 0.500371 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Te1 2.8000(10) . ?
Re1 N1 2.161(12) . ?
Re1 N2 2.166(13) . ?
Re1 C6 1.871(18) . ?
Re1 C7 1.90(2) . ?
Re1 C8 1.911(19) . ?
Te1 C1 2.057(16) . ?
Si1 C2 1.842(16) . ?
Si1 C3 1.865(18) . ?
Si1 C4 1.868(18) . ?
Si1 C5 1.82(2) . ?
O1 C6 1.26(2) . ?
O2 C7 1.17(2) . ?
O3 C8 1.16(2) . ?
N1 C10 1.330(18) . ?
N1 C14 1.352(18) . ?
N2 C15 1.384(18) . ?
N2 C19 1.332(19) . ?
C1 C2 1.20(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.39(2) . ?
C13 C14 1.403(19) . ?
C14 C15 1.47(2) . ?
C15 C16 1.377(19) . ?
C16 C17 1.39(2) . ?
C17 C18 1.37(2) . ?
C18 C19 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 Te1 85.7(3) . . ?
N1 Re1 N2 75.1(5) . . ?
N2 Re1 Te1 89.9(3) . . ?
C6 Re1 Te1 177.5(4) . . ?
C6 Re1 N1 95.5(6) . . ?
C6 Re1 N2 92.6(6) . . ?
C6 Re1 C7 89.5(8) . . ?
C6 Re1 C8 89.2(7) . . ?
C7 Re1 Te1 89.6(5) . . ?
C7 Re1 N1 169.4(6) . . ?
C7 Re1 N2 95.5(6) . . ?
C7 Re1 C8 87.9(9) . . ?
C8 Re1 Te1 88.4(6) . . ?
C8 Re1 N1 101.4(8) . . ?
C8 Re1 N2 176.2(9) . . ?
C1 Te1 Re1 101.5(4) . . ?
C2 Si1 C3 108.3(7) . . ?
C2 Si1 C4 106.5(8) . . ?
C3 Si1 C4 108.3(8) . . ?
C5 Si1 C2 110.6(9) . . ?
C5 Si1 C3 112.3(9) . . ?
C5 Si1 C4 110.7(11) . . ?
C10 N1 Re1 125.8(10) . . ?
C10 N1 C14 116.5(13) . . ?
C14 N1 Re1 117.6(10) . . ?
C15 N2 Re1 116.8(10) . . ?
C19 N2 Re1 126.0(11) . . ?
C19 N2 C15 117.2(13) . . ?
C2 C1 Te1 176.0(13) . . ?
C1 C2 Si1 169.7(14) . . ?
O1 C6 Re1 173.1(13) . . ?
O2 C7 Re1 179.5(17) . . ?
O3 C8 Re1 172.5(19) . . ?
N1 C10 C11 126.0(15) . . ?
C12 C11 C10 116.4(15) . . ?
C11 C12 C13 120.6(14) . . ?
C12 C13 C14 118.8(14) . . ?
N1 C14 C13 121.7(14) . . ?
N1 C14 C15 115.7(12) . . ?
C13 C14 C15 122.6(13) . . ?
N2 C15 C14 114.6(12) . . ?
C16 C15 N2 121.5(13) . . ?
C16 C15 C14 123.9(12) . . ?
C15 C16 C17 119.2(14) . . ?
C18 C17 C16 119.5(14) . . ?
C17 C18 C19 118.5(14) . . ?
N2 C19 C18 124.0(14) . . ?


_ins_header                      
;
TITL Liam2_scale in P1 
REM P1 (#1 in standard setting)
CELL 0.71073   7.096008   7.152444  11.222672  80.8612  73.0767  72.8523
ZERR    1.00   0.000346   0.000352   0.000725   0.0049   0.0051   0.0043
LATT -1
SFAC C H N O Si Te Re
UNIT 18.00 17.00 2.00 3.00 1.00 1.00 1.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.918
