# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

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

data_9758_1-OPh
_database_code_depnum_ccdc_archive 'CCDC 2242659'
loop_
_audit_author_name
_audit_author_address
'Ethan Zars'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

#Crystallographer: Ethan Zars

_audit_creation_date             2021-06-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C47 H56 Fe N3 O P, C5 H12'
_chemical_formula_sum            'C52 H68 Fe N3 O P'
_chemical_formula_weight         837.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 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                   15.9812(2)
_cell_length_b                   16.29860(10)
_cell_length_c                   18.9525(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.3550(10)
_cell_angle_gamma                90
_cell_volume                     4597.64(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36061
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.2130
_cell_measurement_theta_min      3.0820
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73300
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  21.00   0.50    1.50    --  -46.92  40.00  68.00   64
  2  ω   -119.00 -68.00   0.50    1.50    --  -46.92 -40.00 -85.00  102
  3  ω     -8.00  20.00   0.50    1.50    --   46.92 -40.00 -85.00   56
  4  ω     36.00 118.00   0.50    1.50    --   46.92  40.00  68.00  164
  5  ω    -40.00 -14.00   0.50    5.50    --  -86.25  40.00  68.00   52
  6  ω   -140.00-115.00   0.50    5.50    --  -86.25 -40.00 -85.00   50
  7  ω     95.00 176.00   0.50    5.50    --  107.75  40.00  68.00  162
  8  ω    -61.00 -35.00   0.50    1.50    --  -46.92  57.00 -90.00   52
  9  ω    -30.00  14.00   0.50    1.50    --  -46.92  19.00  60.00   88
 10  ω    -27.00   0.00   0.50    1.50    --  -46.92  57.00 -90.00   54
 11  ω    -68.00  26.00   0.50    1.50    --  -46.92  77.00 -30.00  188
 12  ω    -15.00  23.00   0.50    1.50    --   46.92 -19.00-120.00   76
 13  ω    -26.00  21.00   0.50    1.50    --   46.92 -19.00 -60.00   94
 14  ω    -26.00  23.00   0.50    1.50    --   46.92 -19.00-180.00   98
 15  ω    -25.00  22.00   0.50    1.50    --   46.92 -19.00 120.00   94
 16  ω    -37.00 -12.00   0.50    5.50    --  -86.25  30.00-180.00   50
 17  ω    -38.00 -12.00   0.50    5.50    --  -86.25  30.00-150.00   52
 18  ω   -108.00 -24.00   0.50    5.50    --  -86.25  77.00-120.00  168
 19  ω    -53.00 -15.00   0.50    5.50    --  -86.25  45.00-120.00   76
 20  ω    138.00 168.00   0.50    5.50    --  107.75  30.00 -60.00   60
 21  ω     95.00 134.00   0.50    5.50    --  107.75  30.00 -60.00   78
 22  ω     35.00  67.00   0.50    5.50    --  107.75 -61.00 150.00   64
 23  ω     35.00  91.00   0.50    5.50    --  107.75 -77.00 150.00  112
 24  ω     36.00  68.00   0.50    5.50    --  107.75 -61.00  90.00   64
 25  ω    114.00 159.00   0.50    5.50    --  107.75  30.00 150.00   90
 26  ω     37.00  68.00   0.50    5.50    --  107.75 -61.00 -60.00   62
 27  ω     48.00  78.00   0.50    5.50    --  107.75 -80.00  54.04   60
 28  ω     97.00 177.00   0.50    5.50    --  107.75  15.00-120.00  160
 29  ω     42.00  67.00   0.50    5.50    --  107.75 -61.00  60.00   50
 30  ω     81.00 108.00   0.50    5.50    --  107.75 -80.00  54.04   54
 31  ω     35.00  69.00   0.50    5.50    --  107.75 -79.00-158.38   68
 32  ω    110.00 175.00   0.50    5.50    --  107.75  45.00 120.00  130
 33  ω    101.00 149.00   0.50    5.50    --  107.75  15.00  30.00   96
 34  ω     99.00 124.00   0.50    5.50    --  107.75 -80.00 -98.40   50
 35  ω     72.00 129.00   0.50    5.50    --  107.75 -80.00 114.31  114
 36  ω     86.00 129.00   0.50    5.50    --  107.75 -79.00 -23.13   86
 37  ω     44.00  81.00   0.50    5.50    --  107.75 -80.00 -76.40   74
 38  ω     40.00  75.00   0.50    5.50    --  107.75 -79.00 -23.13   70
 39  ω    106.00 169.00   0.50    5.50    --  107.75  15.00-150.00  126
 40  ω     35.00  68.00   0.50    5.50    --  107.75 -61.00 -90.00   66
 41  ω    110.00 171.00   0.50    5.50    --  107.75  59.00  86.65  122
 42  ω     88.00 113.00   0.50    5.50    --  107.75 -80.00  12.64   50
 43  ω     37.00  72.00   0.50    5.50    --  107.75 -64.00-123.43   70
 44  ω     40.00  68.00   0.50    5.50    --  107.75 -61.00-150.00   56
 45  ω     61.00 131.00   0.50    5.50    --  107.75 -80.00-120.76  140
 46  ω     35.00  85.00   0.50    5.50    --  107.75 -80.00  12.64  100
 47  ω     92.00 122.00   0.50    5.50    --  107.75 -80.00 -76.40   60
 48  ω    146.00 171.00   0.50    5.50    --  107.75  61.00  30.00   50
 49  ω    101.00 132.00   0.50    5.50    --  107.75 -80.00 162.99   62
 50  ω    102.00 147.00   0.50    5.50    --  107.75  61.00 -19.60   90
 51  ω    101.00 144.00   0.50    5.50    --  107.75  61.00  30.00   86
 52  ω     47.00  88.00   0.50    5.50    --  107.75 -77.00  60.00   82
 53  ω     38.00  64.00   0.50    5.50    --  107.75 -61.00   0.00   52
 54  ω     68.00 105.00   0.50    5.50    --  107.75 -78.00 -71.06   74
 55  ω    108.00 134.00   0.50    5.50    --  107.75  45.00 -90.00   52
 56  ω     36.00  82.00   0.50    5.50    --  107.75 -77.00-150.00   92
 57  ω     74.00 129.00   0.50    5.50    --  107.75 -79.00-158.38  110
 58  ω     37.00  71.00   0.50    5.50    --  107.75 -79.00 142.95   68
 59  ω     79.00 108.00   0.50    5.50    --  107.75 -79.00 142.95   58
 60  ω     36.00  92.00   0.50    5.50    --  107.75 -77.00  90.00  112
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0638595000
_diffrn_orient_matrix_UB_12      0.0006341000
_diffrn_orient_matrix_UB_13      0.0443819000
_diffrn_orient_matrix_UB_21      -0.0062273000
_diffrn_orient_matrix_UB_22      0.0941751000
_diffrn_orient_matrix_UB_23      -0.0064521000
_diffrn_orient_matrix_UB_31      -0.0812363000
_diffrn_orient_matrix_UB_32      -0.0077379000
_diffrn_orient_matrix_UB_33      -0.0748827000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_number_gt                8527
_reflns_number_total             9320
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+2.0217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0953
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.59069(2) 0.31199(2) 0.26163(2) 0.01415(7) Uani 1 1 d . . . . .
P1 P 0.77125(3) 0.31169(2) 0.42795(2) 0.01504(9) Uani 1 1 d . . . . .
O1 O 0.68715(7) 0.28952(7) 0.36276(6) 0.0187(2) Uani 1 1 d . . . . .
N1 N 0.57955(8) 0.41668(7) 0.19927(7) 0.0150(2) Uani 1 1 d . . . . .
N2 N 0.49879(8) 0.37698(8) 0.29055(7) 0.0152(2) Uani 1 1 d . . . . .
N3 N 0.63428(8) 0.27150(8) 0.17898(7) 0.0148(2) Uani 1 1 d . . . . .
C1 C 0.52816(10) 0.47834(9) 0.20896(8) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.51603(10) 0.54797(9) 0.16293(9) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.483090 0.593819 0.169809 0.023 Uiso 1 1 calc R U . . .
C3 C 0.55294(11) 0.54868(10) 0.10726(9) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.544793 0.595605 0.075726 0.025 Uiso 1 1 calc R U . . .
C4 C 0.60159(10) 0.48248(10) 0.09634(8) 0.0190(3) Uani 1 1 d . . . . .
H4 H 0.625142 0.483122 0.056995 0.023 Uiso 1 1 calc R U . . .
C5 C 0.61507(9) 0.41493(9) 0.14460(8) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.65934(10) 0.33660(9) 0.14236(8) 0.0152(3) Uani 1 1 d . . . . .
C7 C 0.72227(10) 0.30876(9) 0.11189(8) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.73282(10) 0.22400(9) 0.12933(8) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.770888 0.187394 0.115960 0.020 Uiso 1 1 calc R U . . .
C9 C 0.67829(10) 0.20340(9) 0.16918(8) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.77499(10) 0.35533(9) 0.07168(8) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.81572(11) 0.43410(10) 0.11515(9) 0.0211(3) Uani 1 1 d . . . . .
H11a H 0.767419 0.469898 0.117268 0.032 Uiso 1 1 calc R U . . .
H11b H 0.850216 0.462649 0.089183 0.032 Uiso 1 1 calc R U . . .
H11c H 0.855501 0.419994 0.166747 0.032 Uiso 1 1 calc R U . . .
C12 C 0.71598(11) 0.37539(10) -0.01097(8) 0.0210(3) Uani 1 1 d . . . . .
H12a H 0.699063 0.324361 -0.040071 0.032 Uiso 1 1 calc R U . . .
H12b H 0.749675 0.410389 -0.033297 0.032 Uiso 1 1 calc R U . . .
H12c H 0.661667 0.404177 -0.012107 0.032 Uiso 1 1 calc R U . . .
C13 C 0.85312(11) 0.30309(10) 0.06854(9) 0.0219(3) Uani 1 1 d . . . . .
H13a H 0.892518 0.288486 0.120118 0.033 Uiso 1 1 calc R U . . .
H13b H 0.887323 0.334355 0.043975 0.033 Uiso 1 1 calc R U . . .
H13c H 0.829568 0.252987 0.039519 0.033 Uiso 1 1 calc R U . . .
C14 C 0.65998(10) 0.11857(9) 0.19327(8) 0.0179(3) Uani 1 1 d . . . . .
C15 C 0.64733(13) 0.12081(10) 0.26955(9) 0.0273(4) Uani 1 1 d . . . . .
H15a H 0.701945 0.142242 0.308560 0.041 Uiso 1 1 calc R U . . .
H15b H 0.635558 0.065212 0.283307 0.041 Uiso 1 1 calc R U . . .
H15c H 0.596405 0.156419 0.265588 0.041 Uiso 1 1 calc R U . . .
C16 C 0.73693(12) 0.06018(10) 0.19897(10) 0.0252(3) Uani 1 1 d . . . . .
H16a H 0.743189 0.056215 0.149532 0.038 Uiso 1 1 calc R U . . .
H16b H 0.724020 0.005744 0.214494 0.038 Uiso 1 1 calc R U . . .
H16c H 0.792937 0.081103 0.236540 0.038 Uiso 1 1 calc R U . . .
C17 C 0.57256(11) 0.08586(10) 0.13363(10) 0.0255(3) Uani 1 1 d . . . . .
H17a H 0.522479 0.121732 0.131487 0.038 Uiso 1 1 calc R U . . .
H17b H 0.561042 0.030202 0.147451 0.038 Uiso 1 1 calc R U . . .
H17c H 0.578428 0.084782 0.083939 0.038 Uiso 1 1 calc R U . . .
C18 C 0.48893(10) 0.45871(9) 0.26589(8) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.43692(10) 0.50165(9) 0.30006(8) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.41526(10) 0.44339(10) 0.34545(8) 0.0185(3) Uani 1 1 d . . . . .
H20 H 0.380458 0.453462 0.375879 0.022 Uiso 1 1 calc R U . . .
C21 C 0.45345(10) 0.36833(9) 0.33832(8) 0.0160(3) Uani 1 1 d . . . . .
C22 C 0.40661(10) 0.59089(9) 0.29322(9) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.36072(12) 0.60955(11) 0.35018(10) 0.0267(4) Uani 1 1 d . . . . .
H23a H 0.306128 0.576336 0.337841 0.040 Uiso 1 1 calc R U . . .
H23b H 0.344916 0.667873 0.347420 0.040 Uiso 1 1 calc R U . . .
H23c H 0.401923 0.596326 0.401530 0.040 Uiso 1 1 calc R U . . .
C24 C 0.33641(11) 0.60831(10) 0.21393(9) 0.0237(3) Uani 1 1 d . . . . .
H24a H 0.360018 0.590801 0.175321 0.035 Uiso 1 1 calc R U . . .
H24b H 0.323388 0.667232 0.208597 0.035 Uiso 1 1 calc R U . . .
H24c H 0.281126 0.577991 0.207400 0.035 Uiso 1 1 calc R U . . .
C25 C 0.48728(11) 0.64944(10) 0.31197(9) 0.0230(3) Uani 1 1 d . . . . .
H25a H 0.525369 0.643807 0.365563 0.035 Uiso 1 1 calc R U . . .
H25b H 0.465664 0.706088 0.301812 0.035 Uiso 1 1 calc R U . . .
H25c H 0.522208 0.635734 0.280475 0.035 Uiso 1 1 calc R U . . .
C26 C 0.44646(10) 0.28943(10) 0.37829(8) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.34732(11) 0.27290(11) 0.36528(9) 0.0237(3) Uani 1 1 d . . . . .
H27a H 0.323030 0.318946 0.385055 0.036 Uiso 1 1 calc R U . . .
H27b H 0.342493 0.222382 0.391585 0.036 Uiso 1 1 calc R U . . .
H27c H 0.313170 0.266818 0.310891 0.036 Uiso 1 1 calc R U . . .
C28 C 0.49819(12) 0.29993(11) 0.46391(9) 0.0246(3) Uani 1 1 d . . . . .
H28a H 0.562084 0.308444 0.473427 0.037 Uiso 1 1 calc R U . . .
H28b H 0.490881 0.250523 0.490579 0.037 Uiso 1 1 calc R U . . .
H28c H 0.474529 0.347493 0.482243 0.037 Uiso 1 1 calc R U . . .
C29 C 0.48454(12) 0.21562(10) 0.35048(9) 0.0238(3) Uani 1 1 d . . . . .
H29a H 0.456268 0.211741 0.295218 0.036 Uiso 1 1 calc R U . . .
H29b H 0.472216 0.165474 0.373532 0.036 Uiso 1 1 calc R U . . .
H29c H 0.549588 0.222252 0.364827 0.036 Uiso 1 1 calc R U . . .
C30 C 0.76806(10) 0.41530(9) 0.45947(8) 0.0176(3) Uani 1 1 d . . . . .
C31 C 0.68479(11) 0.45159(10) 0.44724(9) 0.0212(3) Uani 1 1 d . . . . .
H31 H 0.630841 0.423615 0.418897 0.025 Uiso 1 1 calc R U . . .
C32 C 0.68150(12) 0.52899(11) 0.47689(9) 0.0269(4) Uani 1 1 d . . . . .
H32 H 0.625082 0.553842 0.469193 0.032 Uiso 1 1 calc R U . . .
C33 C 0.76028(13) 0.57003(10) 0.51767(9) 0.0276(4) Uani 1 1 d . . . . .
H33 H 0.757573 0.622806 0.538012 0.033 Uiso 1 1 calc R U . . .
C34 C 0.84309(12) 0.53451(10) 0.52897(9) 0.0264(4) Uani 1 1 d . . . . .
H34 H 0.896907 0.563084 0.556559 0.032 Uiso 1 1 calc R U . . .
C35 C 0.84702(11) 0.45714(10) 0.49983(9) 0.0220(3) Uani 1 1 d . . . . .
H35 H 0.903599 0.432683 0.507418 0.026 Uiso 1 1 calc R U . . .
C36 C 0.78878(10) 0.24677(9) 0.50879(8) 0.0182(3) Uani 1 1 d . . . . .
C37 C 0.78970(12) 0.27802(10) 0.57726(9) 0.0235(3) Uani 1 1 d . . . . .
H37 H 0.778587 0.334682 0.581709 0.028 Uiso 1 1 calc R U . . .
C38 C 0.80693(12) 0.22617(11) 0.63936(9) 0.0278(4) Uani 1 1 d . . . . .
H38 H 0.807458 0.247709 0.686093 0.033 Uiso 1 1 calc R U . . .
C39 C 0.82324(11) 0.14382(11) 0.63359(9) 0.0254(4) Uani 1 1 d . . . . .
H39 H 0.835284 0.108810 0.676232 0.031 Uiso 1 1 calc R U . . .
C40 C 0.82195(13) 0.11246(11) 0.56529(10) 0.0305(4) Uani 1 1 d . . . . .
H40 H 0.833206 0.055763 0.561187 0.037 Uiso 1 1 calc R U . . .
C41 C 0.80434(12) 0.16328(11) 0.50286(10) 0.0263(4) Uani 1 1 d . . . . .
H41 H 0.802865 0.141232 0.456026 0.032 Uiso 1 1 calc R U . . .
C42 C 0.86983(10) 0.29835(9) 0.40461(8) 0.0176(3) Uani 1 1 d . . . . .
C43 C 0.95353(11) 0.28309(9) 0.46119(9) 0.0197(3) Uani 1 1 d . . . . .
H43 H 0.958592 0.279353 0.512603 0.024 Uiso 1 1 calc R U . . .
C44 C 1.02896(11) 0.27341(10) 0.44253(9) 0.0226(3) Uani 1 1 d . . . . .
H44 H 1.085886 0.263698 0.481079 0.027 Uiso 1 1 calc R U . . .
C45 C 1.02109(11) 0.27798(10) 0.36696(10) 0.0243(3) Uani 1 1 d . . . . .
H45 H 1.072782 0.271101 0.354036 0.029 Uiso 1 1 calc R U . . .
C46 C 0.93842(12) 0.29247(11) 0.31066(10) 0.0258(3) Uani 1 1 d . . . . .
H46 H 0.933725 0.295226 0.259286 0.031 Uiso 1 1 calc R U . . .
C47 C 0.86202(11) 0.30306(10) 0.32862(9) 0.0207(3) Uani 1 1 d . . . . .
H47 H 0.805364 0.313337 0.289897 0.025 Uiso 1 1 calc R U . . .
C48 C 0.58334(16) 0.08108(15) 0.53479(13) 0.0444(5) Uani 1 1 d . . . . .
H48a H 0.593565 0.042512 0.499084 0.067 Uiso 1 1 calc R U . . .
H48b H 0.616130 0.132113 0.535653 0.067 Uiso 1 1 calc R U . . .
H48c H 0.518966 0.092892 0.518847 0.067 Uiso 1 1 calc R U . . .
C49 C 0.61652(14) 0.04339(12) 0.61367(11) 0.0358(4) Uani 1 1 d . . . . .
H49a H 0.582479 -0.007656 0.612547 0.043 Uiso 1 1 calc R U . . .
H49b H 0.680665 0.028509 0.628121 0.043 Uiso 1 1 calc R U . . .
C50 C 0.60628(14) 0.10075(13) 0.67323(12) 0.0398(5) Uani 1 1 d . . . . .
H50a H 0.541586 0.112118 0.660559 0.048 Uiso 1 1 calc R U . . .
H50b H 0.636051 0.153462 0.671113 0.048 Uiso 1 1 calc R U . . .
C51 C 0.64543(15) 0.06761(14) 0.75395(12) 0.0418(5) Uani 1 1 d . . . . .
H51a H 0.710433 0.057493 0.767087 0.050 Uiso 1 1 calc R U . . .
H51b H 0.639045 0.110070 0.789010 0.050 Uiso 1 1 calc R U . . .
C52 C 0.60180(18) -0.01073(18) 0.76623(13) 0.0559(7) Uani 1 1 d . . . . .
H52a H 0.612695 -0.054699 0.735355 0.084 Uiso 1 1 calc R U . . .
H52b H 0.536967 -0.002104 0.751439 0.084 Uiso 1 1 calc R U . . .
H52c H 0.627485 -0.026141 0.819846 0.084 Uiso 1 1 calc R U . . .


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 O1 2.0081(10) . ?
Fe1 N1 2.0461(12) . ?
Fe1 N2 2.0411(13) . ?
Fe1 N3 2.0418(12) . ?
P1 O1 1.5013(11) . ?
P1 C30 1.7981(16) . ?
P1 C36 1.7980(15) . ?
P1 C42 1.7980(16) . ?
N1 C1 1.3520(19) . ?
N1 C5 1.3510(19) . ?
N2 C18 1.4015(19) . ?
N2 C21 1.3573(19) . ?
N3 C6 1.4037(19) . ?
N3 C9 1.3626(19) . ?
C1 C2 1.401(2) . ?
C1 C18 1.467(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.468(2) . ?
C6 C7 1.405(2) . ?
C7 C8 1.416(2) . ?
C7 C10 1.528(2) . ?
C8 C9 1.386(2) . ?
C9 C14 1.517(2) . ?
C10 C11 1.536(2) . ?
C10 C12 1.541(2) . ?
C10 C13 1.530(2) . ?
C14 C15 1.531(2) . ?
C14 C16 1.527(2) . ?
C14 C17 1.538(2) . ?
C18 C19 1.411(2) . ?
C19 C20 1.406(2) . ?
C19 C22 1.524(2) . ?
C20 C21 1.395(2) . ?
C21 C26 1.517(2) . ?
C22 C23 1.540(2) . ?
C22 C24 1.539(2) . ?
C22 C25 1.538(2) . ?
C26 C27 1.536(2) . ?
C26 C28 1.539(2) . ?
C26 C29 1.526(2) . ?
C30 C31 1.396(2) . ?
C30 C35 1.393(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.386(3) . ?
C33 C34 1.388(3) . ?
C34 C35 1.387(2) . ?
C36 C37 1.389(2) . ?
C36 C41 1.395(2) . ?
C37 C38 1.393(2) . ?
C38 C39 1.379(3) . ?
C39 C40 1.385(3) . ?
C40 C41 1.387(2) . ?
C42 C43 1.399(2) . ?
C42 C47 1.402(2) . ?
C43 C44 1.383(2) . ?
C44 C45 1.393(2) . ?
C45 C46 1.383(2) . ?
C46 C47 1.393(2) . ?
C48 C49 1.522(3) . ?
C49 C50 1.520(3) . ?
C50 C51 1.525(3) . ?
C51 C52 1.513(3) . ?

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
O1 Fe1 N1 125.34(5) . . ?
O1 Fe1 N2 102.45(5) . . ?
O1 Fe1 N3 108.39(5) . . ?
N2 Fe1 N1 78.61(5) . . ?
N2 Fe1 N3 148.61(5) . . ?
N3 Fe1 N1 78.97(5) . . ?
O1 P1 C30 111.97(7) . . ?
O1 P1 C36 112.00(7) . . ?
O1 P1 C42 111.75(7) . . ?
C36 P1 C30 106.51(7) . . ?
C36 P1 C42 105.06(7) . . ?
C42 P1 C30 109.19(7) . . ?
P1 O1 Fe1 152.57(7) . . ?
C1 N1 Fe1 118.09(10) . . ?
C5 N1 Fe1 116.93(10) . . ?
C5 N1 C1 124.43(13) . . ?
C18 N2 Fe1 114.09(9) . . ?
C21 N2 Fe1 137.42(10) . . ?
C21 N2 C18 107.38(12) . . ?
C6 N3 Fe1 111.93(9) . . ?
C9 N3 Fe1 134.85(10) . . ?
C9 N3 C6 107.09(12) . . ?
N1 C1 C2 118.08(13) . . ?
N1 C1 C18 112.40(13) . . ?
C2 C1 C18 129.43(14) . . ?
C3 C2 C1 118.73(14) . . ?
C2 C3 C4 121.63(14) . . ?
C3 C4 C5 118.43(14) . . ?
N1 C5 C4 118.54(13) . . ?
N1 C5 C6 112.46(12) . . ?
C4 C5 C6 128.88(13) . . ?
N3 C6 C5 114.58(12) . . ?
N3 C6 C7 109.57(13) . . ?
C7 C6 C5 135.85(13) . . ?
C6 C7 C8 105.14(13) . . ?
C6 C7 C10 130.68(13) . . ?
C8 C7 C10 124.10(13) . . ?
C9 C8 C7 108.57(13) . . ?
N3 C9 C8 109.58(13) . . ?
N3 C9 C14 122.37(13) . . ?
C8 C9 C14 127.80(14) . . ?
C7 C10 C11 110.52(12) . . ?
C7 C10 C12 111.59(12) . . ?
C7 C10 C13 110.42(12) . . ?
C11 C10 C12 110.54(13) . . ?
C13 C10 C11 107.07(12) . . ?
C13 C10 C12 106.54(12) . . ?
C9 C14 C15 111.62(12) . . ?
C9 C14 C16 110.52(13) . . ?
C9 C14 C17 108.54(12) . . ?
C15 C14 C17 107.78(14) . . ?
C16 C14 C15 109.13(13) . . ?
C16 C14 C17 109.18(13) . . ?
N2 C18 C1 115.24(12) . . ?
N2 C18 C19 109.36(13) . . ?
C19 C18 C1 135.25(13) . . ?
C18 C19 C22 131.02(14) . . ?
C20 C19 C18 105.26(13) . . ?
C20 C19 C22 123.72(14) . . ?
C21 C20 C19 108.60(13) . . ?
N2 C21 C20 109.39(13) . . ?
N2 C21 C26 125.12(13) . . ?
C20 C21 C26 125.49(13) . . ?
C19 C22 C23 110.28(13) . . ?
C19 C22 C24 110.81(12) . . ?
C19 C22 C25 111.03(13) . . ?
C24 C22 C23 106.50(13) . . ?
C25 C22 C23 106.77(13) . . ?
C25 C22 C24 111.27(13) . . ?
C21 C26 C27 109.13(13) . . ?
C21 C26 C28 108.86(13) . . ?
C21 C26 C29 112.63(13) . . ?
C27 C26 C28 108.38(13) . . ?
C29 C26 C27 108.91(13) . . ?
C29 C26 C28 108.85(13) . . ?
C31 C30 P1 118.90(12) . . ?
C35 C30 P1 120.84(12) . . ?
C35 C30 C31 120.12(15) . . ?
C32 C31 C30 119.44(16) . . ?
C33 C32 C31 120.21(16) . . ?
C32 C33 C34 120.41(16) . . ?
C35 C34 C33 119.78(16) . . ?
C34 C35 C30 120.03(16) . . ?
C37 C36 P1 121.71(12) . . ?
C37 C36 C41 119.42(14) . . ?
C41 C36 P1 118.85(12) . . ?
C36 C37 C38 119.91(16) . . ?
C39 C38 C37 120.57(16) . . ?
C38 C39 C40 119.63(15) . . ?
C39 C40 C41 120.42(17) . . ?
C40 C41 C36 120.05(16) . . ?
C43 C42 P1 120.79(12) . . ?
C43 C42 C47 120.00(15) . . ?
C47 C42 P1 119.21(12) . . ?
C44 C43 C42 120.23(15) . . ?
C43 C44 C45 119.72(15) . . ?
C46 C45 C44 120.36(15) . . ?
C45 C46 C47 120.58(15) . . ?
C46 C47 C42 119.10(15) . . ?
C50 C49 C48 112.83(18) . . ?
C49 C50 C51 114.29(17) . . ?
C52 C51 C50 114.17(18) . . ?

_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 1.732
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# 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_9709_1-Se-Ph
_database_code_depnum_ccdc_archive 'CCDC 2242661'
loop_
_audit_author_name
_audit_author_address
'Ethan Zars'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

#Crystallographer: Ethan Zars

_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C47 H56 Fe N3 P Se, C H2 Cl2'
_chemical_formula_sum            'C48 H58 Cl2 Fe N3 P Se'
_chemical_formula_weight         913.65

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'
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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 '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'

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

_cell_length_a                   9.80500(10)
_cell_length_b                   14.5687(2)
_cell_length_c                   17.0188(2)
_cell_angle_alpha                104.3400(10)
_cell_angle_beta                 91.1460(10)
_cell_angle_gamma                109.0340(10)
_cell_volume                     2213.03(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44426
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  54.00   0.50   15.00    --  -14.00  37.00 -60.00  170
  2  ω     23.00  57.00   0.50   15.00    --   14.70  57.00 -60.00   68
  3  ω     31.00  58.00   0.50   15.00    --   14.70  57.00  30.00   54
  4  ω      1.00  28.00   0.50   15.00    --   14.70  57.00  30.00   54
  5  ω     -3.00  86.00   0.50   15.00    --   14.70  27.00  98.00  178
  6  ω     -4.00  22.00   0.50   15.00    --   14.70  77.00 120.00   52
  7  ω    -13.00  12.00   0.50   15.00    --   14.70  77.00  60.00   50
  8  ω    -13.00  25.00   0.50   15.00    --   14.70  77.00   0.00   76
  9  ω     -8.00  22.00   0.50   15.00    --   14.70  80.00 -49.56   60
 10  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00  30.00  134
 11  ω    -32.00  57.00   0.50   15.00    --  -14.00  27.00  98.00  178
 12  ω    -13.00  25.00   0.50   15.00    --   14.70  77.00-180.00   76
 13  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00-150.00  134
 14  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00 -30.00  134
 15  ω    -42.00  24.00   0.50   15.00    --  -14.00  78.00 125.00  132
 16  ω    -59.00   5.00   0.50   15.00    --   14.70 -19.00  90.00  128
 17  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00  33.06   76
 18  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 -16.07   74
 19  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 -75.28   74
 20  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00-119.11   76
 21  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-165.74   74
 22  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-130.56   74
 23  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-104.02   74
 24  ω    -23.00  38.00   0.50   15.00    --   14.70 -79.00-133.77  122
 25  ω    -27.00  14.00   0.50   15.00    --   14.70 -37.00 -90.00   82
 26  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00   2.63   74
 27  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00  47.62   74
 28  ω    -25.00  14.00   0.50   15.00    --  -14.00 -77.00 120.00   78
 29  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 140.79   74
 30  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 166.08   74
 31  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 102.68   74
 32  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 129.08   74
 33  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00 -30.00  136
 34  ω    -56.00  11.00   0.50   15.00    --   14.70 -27.00 -63.00  134
 35  ω    -53.00  21.00   0.50   15.00    --   14.70 -37.00-180.00  148
 36  ω    -52.00  -8.00   0.50   15.00    --   14.70 -19.00-180.00   88
 37  ω    -58.00  -6.00   0.50   15.00    --   14.70 -19.00-150.00  104
 38  ω    -59.00   5.00   0.50   15.00    --   14.70 -19.00 -30.00  128
 39  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00  30.00  136
 40  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00 120.00  136
 41  ω    -59.00   5.00   0.50   15.00    --   14.70 -19.00  60.00  128
 42  ω    -82.00   3.00   0.50   15.00    --  -14.00 -37.00  90.00  170
 43  ω    -85.00   3.00   0.50   15.00    --  -14.00 -27.00 -63.00  176
 44  ω    -82.00   3.00   0.50   15.00    --  -14.00 -37.00-150.00  170
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  Synergy-i
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0740721000
_diffrn_orient_matrix_UB_12      0.0276370000
_diffrn_orient_matrix_UB_13      0.0144429000
_diffrn_orient_matrix_UB_21      0.0100057000
_diffrn_orient_matrix_UB_22      -0.0445536000
_diffrn_orient_matrix_UB_23      0.0045554000
_diffrn_orient_matrix_UB_31      0.0184669000
_diffrn_orient_matrix_UB_32      -0.0105131000
_diffrn_orient_matrix_UB_33      -0.0405444000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                8391
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+1.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0838
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.41942(3) 0.27960(2) 0.81465(2) 0.01553(7) Uani 1 1 d . . . . .
Se1 Se 0.56408(2) 0.21068(2) 0.70644(2) 0.01896(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06926(7) 0.15513(5) 1.06455(4) 0.03224(14) Uani 1 1 d . . . . .
Cl2 Cl -0.11278(7) 0.20137(6) 0.95293(4) 0.03918(16) Uani 1 1 d . . . . .
P1 P 0.57402(6) 0.27571(4) 0.60535(3) 0.01631(12) Uani 1 1 d . . . . .
N1 N 0.23874(18) 0.29922(13) 0.77164(10) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.48575(18) 0.43028(13) 0.84143(10) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.26330(18) 0.15120(13) 0.82160(10) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.2483(2) 0.39420(16) 0.77269(12) 0.0143(4) Uani 1 1 d . . . . .
C2 C 0.1214(2) 0.41072(16) 0.75106(13) 0.0181(4) Uani 1 1 d . . . . .
H2 H 0.124658 0.475485 0.747619 0.022 Uiso 1 1 calc R U . . .
C3 C -0.0089(2) 0.33089(17) 0.73480(13) 0.0187(4) Uani 1 1 d . . . . .
H3 H -0.095205 0.341512 0.719733 0.022 Uiso 1 1 calc R U . . .
C4 C -0.0165(2) 0.23583(16) 0.73994(12) 0.0166(4) Uani 1 1 d . . . . .
H4 H -0.107087 0.182415 0.730979 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1121(2) 0.22080(15) 0.75858(12) 0.0137(4) Uani 1 1 d . . . . .
C6 C 0.1329(2) 0.13097(16) 0.77375(12) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.0498(2) 0.02818(16) 0.75772(12) 0.0159(4) Uani 1 1 d . . . . .
C8 C 0.1320(2) -0.01297(16) 0.79855(12) 0.0176(4) Uani 1 1 d . . . . .
H8 H 0.104112 -0.081422 0.799785 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2595(2) 0.06253(16) 0.83647(12) 0.0164(4) Uani 1 1 d . . . . .
C10 C -0.0956(2) -0.03374(16) 0.70663(13) 0.0183(4) Uani 1 1 d . . . . .
C11 C -0.1013(3) -0.00895(18) 0.62424(13) 0.0230(5) Uani 1 1 d . . . . .
H11A H -0.084825 0.063166 0.633627 0.034 Uiso 1 1 calc R U . . .
H11B H -0.196863 -0.048107 0.593508 0.034 Uiso 1 1 calc R U . . .
H11C H -0.025995 -0.026093 0.593044 0.034 Uiso 1 1 calc R U . . .
C12 C -0.2215(2) -0.01659(17) 0.75338(14) 0.0231(5) Uani 1 1 d . . . . .
H12A H -0.221754 -0.038625 0.803328 0.035 Uiso 1 1 calc R U . . .
H12B H -0.313647 -0.055469 0.719006 0.035 Uiso 1 1 calc R U . . .
H12C H -0.209367 0.055250 0.767612 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1175(3) -0.14671(17) 0.68793(15) 0.0269(5) Uani 1 1 d . . . . .
H13A H -0.037079 -0.159950 0.659602 0.040 Uiso 1 1 calc R U . . .
H13B H -0.209247 -0.185798 0.653186 0.040 Uiso 1 1 calc R U . . .
H13C H -0.120290 -0.166408 0.739077 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3787(2) 0.05494(17) 0.88989(13) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.4685(5) -0.0006(4) 0.8425(3) 0.0259(10) Uani 0.5 1 d . . P A 1
H15A H 0.406923 -0.070285 0.816128 0.039 Uiso 0.5 1 calc R U P A 1
H15B H 0.546313 -0.000465 0.879662 0.039 Uiso 0.5 1 calc R U P A 1
H15C H 0.510905 0.032638 0.800892 0.039 Uiso 0.5 1 calc R U P A 1
C16 C 0.4918(5) 0.1649(3) 0.9382(3) 0.0245(10) Uani 0.5 1 d . . P A 1
H16A H 0.549664 0.196152 0.899456 0.037 Uiso 0.5 1 calc R U P A 1
H16B H 0.556230 0.157444 0.979156 0.037 Uiso 0.5 1 calc R U P A 1
H16C H 0.437885 0.207540 0.965326 0.037 Uiso 0.5 1 calc R U P A 1
C17 C 0.3150(5) 0.0062(4) 0.9570(3) 0.0264(11) Uani 0.5 1 d . . P A 1
H17A H 0.268233 0.048582 0.992111 0.040 Uiso 0.5 1 calc R U P A 1
H17B H 0.392804 -0.000471 0.989694 0.040 Uiso 0.5 1 calc R U P A 1
H17C H 0.243022 -0.060587 0.932171 0.040 Uiso 0.5 1 calc R U P A 1
C15' C 0.5188(5) 0.0841(4) 0.8518(3) 0.0242(10) Uani 0.5 1 d . . P A 2
H15D H 0.550523 0.156126 0.854689 0.036 Uiso 0.5 1 calc R U P A 2
H15E H 0.503389 0.044820 0.794537 0.036 Uiso 0.5 1 calc R U P A 2
H15F H 0.593524 0.070345 0.881298 0.036 Uiso 0.5 1 calc R U P A 2
C16' C 0.3843(6) 0.1134(4) 0.9732(3) 0.0296(11) Uani 0.5 1 d . . P A 2
H16D H 0.460847 0.107569 1.007475 0.044 Uiso 0.5 1 calc R U P A 2
H16E H 0.290641 0.087907 0.993784 0.044 Uiso 0.5 1 calc R U P A 2
H16F H 0.405325 0.184363 0.974429 0.044 Uiso 0.5 1 calc R U P A 2
C17' C 0.3381(5) -0.0617(3) 0.8846(3) 0.0258(10) Uani 0.5 1 d . . P A 2
H17D H 0.414101 -0.071397 0.916416 0.039 Uiso 0.5 1 calc R U P A 2
H17E H 0.329791 -0.099897 0.827489 0.039 Uiso 0.5 1 calc R U P A 2
H17F H 0.245268 -0.085462 0.906583 0.039 Uiso 0.5 1 calc R U P A 2
C18 C 0.3934(2) 0.46761(16) 0.80417(12) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.4605(2) 0.57191(16) 0.81634(12) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.5941(2) 0.59733(17) 0.86341(13) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.664293 0.663081 0.882131 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6062(2) 0.51054(17) 0.87786(12) 0.0187(4) Uani 1 1 d . . . . .
C22 C 0.4096(2) 0.64641(16) 0.78605(14) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.5359(3) 0.74617(18) 0.79797(18) 0.0332(6) Uani 1 1 d . . . . .
H23A H 0.569937 0.775582 0.856212 0.050 Uiso 1 1 calc R U . . .
H23B H 0.502944 0.793060 0.776923 0.050 Uiso 1 1 calc R U . . .
H23C H 0.615560 0.733533 0.768394 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2896(3) 0.67100(19) 0.83514(15) 0.0280(5) Uani 1 1 d . . . . .
H24A H 0.210855 0.608234 0.833730 0.042 Uiso 1 1 calc R U . . .
H24B H 0.251602 0.713524 0.811059 0.042 Uiso 1 1 calc R U . . .
H24C H 0.329947 0.706856 0.891816 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3590(3) 0.60592(18) 0.69379(14) 0.0238(5) Uani 1 1 d . . . . .
H25A H 0.441987 0.601597 0.663777 0.036 Uiso 1 1 calc R U . . .
H25B H 0.318183 0.651639 0.676295 0.036 Uiso 1 1 calc R U . . .
H25C H 0.284838 0.538789 0.682683 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7301(2) 0.5026(2) 0.92805(13) 0.0251(5) Uani 1 1 d . . . . .
C27 C 0.8701(3) 0.5302(3) 0.88575(17) 0.0535(9) Uani 1 1 d . . . . .
H27A H 0.856951 0.480686 0.832846 0.080 Uiso 1 1 calc R U . . .
H27B H 0.951365 0.529970 0.920103 0.080 Uiso 1 1 calc R U . . .
H27C H 0.890876 0.597432 0.877450 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6959(4) 0.4003(2) 0.9413(2) 0.0617(11) Uani 1 1 d . . . . .
H28A H 0.608587 0.384827 0.969578 0.093 Uiso 1 1 calc R U . . .
H28B H 0.777597 0.398751 0.974421 0.093 Uiso 1 1 calc R U . . .
H28C H 0.679027 0.350027 0.888430 0.093 Uiso 1 1 calc R U . . .
C29 C 0.7591(3) 0.5806(2) 1.01068(15) 0.0404(7) Uani 1 1 d . . . . .
H29A H 0.779508 0.647817 1.002329 0.061 Uiso 1 1 calc R U . . .
H29B H 0.842788 0.579547 1.042406 0.061 Uiso 1 1 calc R U . . .
H29C H 0.673532 0.564613 1.040333 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7128(2) 0.39876(16) 0.62347(12) 0.0168(4) Uani 1 1 d . . . . .
C31 C 0.6945(2) 0.48085(16) 0.67936(13) 0.0192(4) Uani 1 1 d . . . . .
H31 H 0.608180 0.472484 0.705455 0.023 Uiso 1 1 calc R U . . .
C32 C 0.8028(3) 0.57460(18) 0.69660(14) 0.0237(5) Uani 1 1 d . . . . .
H32 H 0.789764 0.630690 0.733990 0.028 Uiso 1 1 calc R U . . .
C33 C 0.9301(2) 0.58709(18) 0.65960(14) 0.0241(5) Uani 1 1 d . . . . .
H33 H 1.004170 0.651415 0.672070 0.029 Uiso 1 1 calc R U . . .
C34 C 0.9488(2) 0.50621(18) 0.60482(14) 0.0245(5) Uani 1 1 d . . . . .
H34 H 1.036171 0.514717 0.579739 0.029 Uiso 1 1 calc R U . . .
C35 C 0.8402(2) 0.41206(18) 0.58614(14) 0.0226(5) Uani 1 1 d . . . . .
H35 H 0.852975 0.356636 0.547761 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6196(2) 0.19413(17) 0.51892(13) 0.0198(5) Uani 1 1 d . . . . .
C37 C 0.5961(3) 0.2020(2) 0.44050(15) 0.0323(6) Uani 1 1 d . . . . .
H37 H 0.551979 0.248321 0.431732 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6371(3) 0.1424(2) 0.37484(15) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.622655 0.149280 0.321542 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6986(3) 0.07324(19) 0.38611(14) 0.0272(5) Uani 1 1 d . . . . .
H39 H 0.724879 0.031823 0.340858 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7215(3) 0.0650(2) 0.46391(15) 0.0343(6) Uani 1 1 d . . . . .
H40 H 0.764888 0.018105 0.472309 0.041 Uiso 1 1 calc R U . . .
C41 C 0.6817(3) 0.1245(2) 0.52999(15) 0.0313(6) Uani 1 1 d . . . . .
H41 H 0.697107 0.117632 0.583202 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4073(2) 0.29061(16) 0.57321(13) 0.0170(4) Uani 1 1 d . . . . .
C43 C 0.4110(2) 0.36521(17) 0.53401(14) 0.0221(5) Uani 1 1 d . . . . .
H43 H 0.501615 0.410905 0.527219 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2831(3) 0.37254(18) 0.50514(14) 0.0247(5) Uani 1 1 d . . . . .
H44 H 0.285833 0.423065 0.478426 0.030 Uiso 1 1 calc R U . . .
C45 C 0.1512(2) 0.30607(18) 0.51529(13) 0.0242(5) Uani 1 1 d . . . . .
H45 H 0.063291 0.310886 0.495318 0.029 Uiso 1 1 calc R U . . .
C46 C 0.1469(2) 0.23264(18) 0.55441(13) 0.0226(5) Uani 1 1 d . . . . .
H46 H 0.055843 0.187420 0.561247 0.027 Uiso 1 1 calc R U . . .
C47 C 0.2740(2) 0.22444(17) 0.58370(13) 0.0193(4) Uani 1 1 d . . . . .
H47 H 0.270395 0.174072 0.610747 0.023 Uiso 1 1 calc R U . . .
C48 C 0.0102(3) 0.1387(2) 0.96098(14) 0.0303(6) Uani 1 1 d . . . . .
H48A H 0.095383 0.164941 0.932395 0.036 Uiso 1 1 calc R U . . .
H48B H -0.036758 0.065836 0.934001 0.036 Uiso 1 1 calc R U . . .


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 Se1 2.5552(4) . ?
Fe1 N1 2.0342(17) . ?
Fe1 N2 2.0027(18) . ?
Fe1 N3 2.0263(17) . ?
Se1 P1 2.1496(6) . ?
Cl1 C48 1.777(2) . ?
Cl2 C48 1.756(3) . ?
P1 C30 1.811(2) . ?
P1 C36 1.812(2) . ?
P1 C42 1.810(2) . ?
N1 C1 1.352(3) . ?
N1 C5 1.354(3) . ?
N2 C18 1.410(2) . ?
N2 C21 1.363(3) . ?
N3 C6 1.407(3) . ?
N3 C9 1.366(3) . ?
C1 C2 1.401(3) . ?
C1 C18 1.465(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.469(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.411(3) . ?
C7 C10 1.525(3) . ?
C8 C9 1.382(3) . ?
C9 C14 1.516(3) . ?
C10 C11 1.536(3) . ?
C10 C12 1.537(3) . ?
C10 C13 1.537(3) . ?
C14 C15 1.500(5) . ?
C14 C16 1.620(5) . ?
C14 C17 1.529(5) . ?
C14 C15' 1.510(5) . ?
C14 C16' 1.451(5) . ?
C14 C17' 1.592(5) . ?
C18 C19 1.404(3) . ?
C19 C20 1.410(3) . ?
C19 C22 1.521(3) . ?
C20 C21 1.387(3) . ?
C21 C26 1.522(3) . ?
C22 C23 1.535(3) . ?
C22 C24 1.542(3) . ?
C22 C25 1.542(3) . ?
C26 C27 1.545(3) . ?
C26 C28 1.493(4) . ?
C26 C29 1.527(3) . ?
C30 C31 1.397(3) . ?
C30 C35 1.391(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.377(3) . ?
C34 C35 1.391(3) . ?
C36 C37 1.389(3) . ?
C36 C41 1.389(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.379(4) . ?
C39 C40 1.379(3) . ?
C40 C41 1.387(3) . ?
C42 C43 1.401(3) . ?
C42 C47 1.393(3) . ?
C43 C44 1.383(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.383(3) . ?
C46 C47 1.385(3) . ?

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 Fe1 Se1 115.77(5) . . ?
N2 Fe1 Se1 110.57(5) . . ?
N2 Fe1 N1 79.52(7) . . ?
N2 Fe1 N3 146.82(7) . . ?
N3 Fe1 Se1 101.48(5) . . ?
N3 Fe1 N1 78.99(7) . . ?
P1 Se1 Fe1 111.421(18) . . ?
C30 P1 Se1 113.64(7) . . ?
C30 P1 C36 106.45(10) . . ?
C36 P1 Se1 108.03(7) . . ?
C42 P1 Se1 115.12(7) . . ?
C42 P1 C30 105.82(10) . . ?
C42 P1 C36 107.30(10) . . ?
C1 N1 Fe1 117.24(13) . . ?
C1 N1 C5 124.02(17) . . ?
C5 N1 Fe1 117.53(13) . . ?
C18 N2 Fe1 114.01(13) . . ?
C21 N2 Fe1 138.24(15) . . ?
C21 N2 C18 107.10(17) . . ?
C6 N3 Fe1 112.59(13) . . ?
C9 N3 Fe1 136.25(14) . . ?
C9 N3 C6 106.83(17) . . ?
N1 C1 C2 118.04(19) . . ?
N1 C1 C18 112.51(17) . . ?
C2 C1 C18 129.21(19) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 121.67(19) . . ?
C3 C4 C5 118.21(19) . . ?
N1 C5 C4 118.98(19) . . ?
N1 C5 C6 111.83(17) . . ?
C4 C5 C6 128.97(19) . . ?
N3 C6 C5 114.15(18) . . ?
C7 C6 N3 109.50(17) . . ?
C7 C6 C5 136.13(19) . . ?
C6 C7 C8 105.20(18) . . ?
C6 C7 C10 131.08(18) . . ?
C8 C7 C10 123.69(19) . . ?
C9 C8 C7 108.87(19) . . ?
N3 C9 C8 109.58(18) . . ?
N3 C9 C14 122.53(19) . . ?
C8 C9 C14 127.85(19) . . ?
C7 C10 C11 111.23(17) . . ?
C7 C10 C12 110.72(17) . . ?
C7 C10 C13 109.99(18) . . ?
C11 C10 C12 110.42(18) . . ?
C11 C10 C13 106.99(18) . . ?
C12 C10 C13 107.34(18) . . ?
C9 C14 C16 112.0(2) . . ?
C9 C14 C17 110.4(2) . . ?
C9 C14 C17' 105.9(2) . . ?
C15 C14 C9 113.0(2) . . ?
C15 C14 C16 105.8(3) . . ?
C15 C14 C17 110.4(3) . . ?
C17 C14 C16 104.7(3) . . ?
C15' C14 C9 108.7(2) . . ?
C15' C14 C17' 106.0(3) . . ?
C16' C14 C9 109.9(2) . . ?
C16' C14 C15' 114.9(3) . . ?
C16' C14 C17' 111.1(3) . . ?
N2 C18 C1 114.58(17) . . ?
C19 C18 N2 109.27(17) . . ?
C19 C18 C1 135.56(18) . . ?
C18 C19 C20 105.42(18) . . ?
C18 C19 C22 130.07(19) . . ?
C20 C19 C22 124.50(19) . . ?
C21 C20 C19 108.78(19) . . ?
N2 C21 C20 109.41(18) . . ?
N2 C21 C26 123.5(2) . . ?
C20 C21 C26 127.0(2) . . ?
C19 C22 C23 109.98(18) . . ?
C19 C22 C24 110.94(19) . . ?
C19 C22 C25 110.51(18) . . ?
C23 C22 C24 106.93(19) . . ?
C23 C22 C25 106.72(19) . . ?
C24 C22 C25 111.60(18) . . ?
C21 C26 C27 109.56(19) . . ?
C21 C26 C29 108.5(2) . . ?
C28 C26 C21 112.1(2) . . ?
C28 C26 C27 110.5(3) . . ?
C28 C26 C29 109.1(2) . . ?
C29 C26 C27 106.9(2) . . ?
C31 C30 P1 119.08(16) . . ?
C35 C30 P1 121.36(17) . . ?
C35 C30 C31 119.5(2) . . ?
C32 C31 C30 119.7(2) . . ?
C31 C32 C33 120.5(2) . . ?
C34 C33 C32 120.0(2) . . ?
C33 C34 C35 120.1(2) . . ?
C34 C35 C30 120.2(2) . . ?
C37 C36 P1 120.37(18) . . ?
C41 C36 P1 120.75(17) . . ?
C41 C36 C37 118.9(2) . . ?
C36 C37 C38 120.1(2) . . ?
C39 C38 C37 120.8(2) . . ?
C38 C39 C40 119.2(2) . . ?
C39 C40 C41 120.5(2) . . ?
C40 C41 C36 120.5(2) . . ?
C43 C42 P1 120.33(16) . . ?
C47 C42 P1 119.96(17) . . ?
C47 C42 C43 119.6(2) . . ?
C44 C43 C42 120.2(2) . . ?
C43 C44 C45 119.8(2) . . ?
C46 C45 C44 120.2(2) . . ?
C45 C46 C47 120.6(2) . . ?
C46 C47 C42 119.5(2) . . ?
Cl2 C48 Cl1 111.52(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9698_1-Te-tbu
_database_code_depnum_ccdc_archive 'CCDC 2242665'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C41 H68 Fe N3 P Te'
_chemical_formula_sum            'C41 H68 Fe N3 P Te'
_chemical_formula_weight         817.40

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.26323(12)
_cell_length_b                   24.3533(2)
_cell_length_c                   16.73625(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.7035(11)
_cell_angle_gamma                90
_cell_volume                     4145.37(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36895
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4820
_cell_measurement_theta_min      4.2940
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -20 -13 0.0662
6 22 13 0.1109
13 11 -12 0.0751
-6 8 22 0.0859
-7 7 21 0.0839
-5 -2 23 0.0908
-10 22 10 0.0766
0 15 -21 0.0977
10 -25 -6 0.0638
1 -17 -21 0.0844
-12 -8 14 0.0623

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            157907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.638
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  98.00   0.50   15.00    --   20.19  30.00   0.00  224
  2  ω    -11.00  48.00   0.50   15.00    --   20.19  61.00  90.00  118
  3  ω    -11.00  48.00   0.50   15.00    --   20.19  61.00 150.00  118
  4  ω    -14.00  98.00   0.50   15.00    --   20.19  30.00 120.00  224
  5  ω    -11.00  48.00   0.50   15.00    --   20.19  61.00   0.00  118
  6  ω    -15.00  22.00   0.50   15.00    --   20.19  80.00-107.72   74
  7  ω    -11.00  48.00   0.50   15.00    --   20.19  61.00-150.00  118
  8  ω    -51.00  48.00   0.50   15.00    --  -19.56  61.00-120.00  198
  9  ω    -15.00  23.00   0.50   15.00    --   20.19  79.00  68.81   76
 10  ω    -51.00  42.00   0.50   15.00    --  -19.56  64.00 122.81  186
 11  ω    -54.00  29.00   0.50   15.00    --   20.19 -45.00  60.00  166
 12  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  72.73   76
 13  ω    -23.00  15.00   0.50   15.00    --  -19.56 -79.00   0.41   76
 14  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00 -30.07   76
 15  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  39.09   76
 16  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  59.97   76
 17  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 119.73  154
 18  ω    -24.00  15.00   0.50   15.00    --  -19.56 -78.00 178.90   78
 19  ω    -23.00  55.00   0.50   15.00    --   20.19 -79.00 173.02  156
 20  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00  20.71  154
 21  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00-104.52   76
 22  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00-164.90   76
 23  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00-137.30  154
 24  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -37.45  154
 25  ω    -23.00  55.00   0.50   15.00    --   20.19 -79.00 -56.18  156
 26  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -70.47  154
 27  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -10.71  154
 28  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -79.57  154
 29  ω    -25.00  55.00   0.50   15.00    --   20.19 -77.00-120.00  160
 30  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00 -60.00  132
 31  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00 -90.00  142
 32  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00-150.00  142
 33  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00-180.00  142
 34  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00-150.00  132
 35  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00 -30.00  132
 36  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00   0.00  132
 37  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00  60.00  132
 38  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 128.81  154
 39  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 163.14  154
 40  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00 150.00  142
 41  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00  90.00  132
 42  ω    -94.00   9.00   0.50   15.00    --  -19.56 -45.00 150.00  206
 43  ω    -94.00 -30.00   0.50   15.00    --  -19.56 -45.00-150.00  128
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0601565000
_diffrn_orient_matrix_UB_12      0.0125847000
_diffrn_orient_matrix_UB_13      0.0161371000
_diffrn_orient_matrix_UB_21      0.0238475000
_diffrn_orient_matrix_UB_22      -0.0256685000
_diffrn_orient_matrix_UB_23      0.0157827000
_diffrn_orient_matrix_UB_31      0.0260437000
_diffrn_orient_matrix_UB_32      -0.0055686000
_diffrn_orient_matrix_UB_33      -0.0363187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13750
_reflns_number_total             16897
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         16897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²+4.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          
;
 Refined as a 2-component twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.38304(5) 0.27545(2) 0.37742(3) 0.01503(12) Uani 1 1 d . . . . .
Te1 Te 0.59743(2) 0.32178(2) 0.46809(2) 0.01979(10) Uani 1 1 d . . . . .
P1 P 0.55469(9) 0.34958(3) 0.60068(5) 0.01532(18) Uani 1 1 d . . . . .
N1 N 0.2070(3) 0.26083(11) 0.41712(18) 0.0157(6) Uani 1 1 d . . . . .
N2 N 0.3923(3) 0.19328(12) 0.39707(18) 0.0165(6) Uani 1 1 d . . . . .
N3 N 0.2704(3) 0.33850(11) 0.32618(18) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.1895(4) 0.21147(13) 0.4511(2) 0.0167(7) Uani 1 1 d . . . . .
C2 C 0.0789(4) 0.20455(14) 0.4912(2) 0.0203(7) Uani 1 1 d . . . . .
H2 H 0.065100 0.171107 0.518089 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0095(4) 0.24750(15) 0.4908(2) 0.0215(7) Uani 1 1 d . . . . .
H3 H -0.081958 0.243915 0.520309 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0048(4) 0.29571(14) 0.4485(2) 0.0193(7) Uani 1 1 d . . . . .
H4 H -0.059597 0.323921 0.445996 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1163(4) 0.30161(13) 0.4096(2) 0.0160(6) Uani 1 1 d . . . . .
C6 C 0.1527(3) 0.34612(13) 0.3580(2) 0.0159(6) Uani 1 1 d . . . . .
C7 C 0.0907(4) 0.39431(13) 0.3252(2) 0.0176(7) Uani 1 1 d . . . . .
C8 C 0.1748(4) 0.41532(14) 0.2726(2) 0.0206(7) Uani 1 1 d . . . . .
H8 H 0.160334 0.447832 0.241294 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2824(4) 0.38055(13) 0.2742(2) 0.0170(7) Uani 1 1 d . . . . .
C10 C -0.0391(4) 0.42060(14) 0.3385(2) 0.0207(7) Uani 1 1 d . . . . .
C11 C -0.0372(4) 0.43701(16) 0.4276(3) 0.0271(8) Uani 1 1 d . . . . .
H11A H -0.014667 0.404926 0.462002 0.041 Uiso 1 1 calc R U . . .
H11B H -0.124203 0.450631 0.435989 0.041 Uiso 1 1 calc R U . . .
H11C H 0.028379 0.465912 0.441379 0.041 Uiso 1 1 calc R U . . .
C12 C -0.1555(4) 0.38231(16) 0.3096(3) 0.0259(8) Uani 1 1 d . . . . .
H12A H -0.161897 0.377376 0.251045 0.039 Uiso 1 1 calc R U . . .
H12B H -0.237156 0.398629 0.322931 0.039 Uiso 1 1 calc R U . . .
H12C H -0.141500 0.346590 0.336284 0.039 Uiso 1 1 calc R U . . .
C13 C -0.0618(4) 0.47375(16) 0.2888(3) 0.0275(8) Uani 1 1 d . . . . .
H13A H 0.008440 0.500049 0.306569 0.041 Uiso 1 1 calc R U . . .
H13B H -0.146865 0.489663 0.296552 0.041 Uiso 1 1 calc R U . . .
H13C H -0.061300 0.465384 0.231534 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3946(4) 0.38693(14) 0.2251(2) 0.0192(7) Uani 1 1 d . . . . .
C15 C 0.4874(4) 0.33759(15) 0.2328(2) 0.0214(7) Uani 1 1 d . . . . .
H15A H 0.529182 0.334318 0.288811 0.032 Uiso 1 1 calc R U . . .
H15B H 0.555102 0.342709 0.197421 0.032 Uiso 1 1 calc R U . . .
H15C H 0.437368 0.304114 0.217244 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4725(4) 0.43891(16) 0.2526(3) 0.0297(9) Uani 1 1 d . . . . .
H16A H 0.413800 0.470809 0.246262 0.045 Uiso 1 1 calc R U . . .
H16B H 0.543713 0.443978 0.219709 0.045 Uiso 1 1 calc R U . . .
H16C H 0.509710 0.435132 0.309384 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3381(5) 0.39270(19) 0.1354(3) 0.0318(9) Uani 1 1 d . . . . .
H17A H 0.289186 0.359385 0.117494 0.048 Uiso 1 1 calc R U . . .
H17B H 0.410262 0.397935 0.103303 0.048 Uiso 1 1 calc R U . . .
H17C H 0.279035 0.424454 0.128498 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2930(4) 0.17246(13) 0.4384(2) 0.0170(7) Uani 1 1 d . . . . .
C19 C 0.3164(4) 0.11643(14) 0.4554(2) 0.0197(7) Uani 1 1 d . . . . .
C20 C 0.4333(4) 0.10401(14) 0.4245(2) 0.0210(7) Uani 1 1 d . . . . .
H20 H 0.475412 0.069187 0.426994 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4774(4) 0.15109(13) 0.3897(2) 0.0175(7) Uani 1 1 d . . . . .
C22 C 0.2388(4) 0.07479(15) 0.4981(3) 0.0264(8) Uani 1 1 d . . . . .
C23 C 0.3062(6) 0.01821(17) 0.5000(3) 0.0419(12) Uani 1 1 d . . . . .
H23A H 0.312204 0.006113 0.444811 0.063 Uiso 1 1 calc R U . . .
H23B H 0.254540 -0.008425 0.526488 0.063 Uiso 1 1 calc R U . . .
H23C H 0.394722 0.020924 0.530107 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0994(5) 0.06771(17) 0.4528(3) 0.0325(10) Uani 1 1 d . . . . .
H24A H 0.058002 0.103817 0.443338 0.049 Uiso 1 1 calc R U . . .
H24B H 0.047036 0.045193 0.485119 0.049 Uiso 1 1 calc R U . . .
H24C H 0.104141 0.049600 0.400943 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2384(5) 0.09175(18) 0.5863(3) 0.0337(10) Uani 1 1 d . . . . .
H25A H 0.328825 0.092261 0.613900 0.051 Uiso 1 1 calc R U . . .
H25B H 0.186314 0.065390 0.612877 0.051 Uiso 1 1 calc R U . . .
H25C H 0.199803 0.128446 0.588346 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6042(4) 0.15656(14) 0.3535(2) 0.0201(7) Uani 1 1 d . . . . .
C27 C 0.6020(4) 0.20662(15) 0.2980(2) 0.0237(8) Uani 1 1 d . . . . .
H27A H 0.526503 0.204030 0.255671 0.035 Uiso 1 1 calc R U . . .
H27B H 0.683402 0.207718 0.273413 0.035 Uiso 1 1 calc R U . . .
H27C H 0.594830 0.240151 0.329528 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6262(4) 0.10495(15) 0.3042(3) 0.0264(8) Uani 1 1 d . . . . .
H28A H 0.630531 0.072611 0.339354 0.040 Uiso 1 1 calc R U . . .
H28B H 0.708891 0.108547 0.281441 0.040 Uiso 1 1 calc R U . . .
H28C H 0.553227 0.100766 0.260487 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7194(4) 0.16213(18) 0.4216(3) 0.0287(8) Uani 1 1 d . . . . .
H29A H 0.706566 0.194797 0.453826 0.043 Uiso 1 1 calc R U . . .
H29B H 0.801724 0.165666 0.398383 0.043 Uiso 1 1 calc R U . . .
H29C H 0.723503 0.129468 0.456057 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5471(4) 0.28613(14) 0.6664(2) 0.0221(7) Uani 1 1 d . . . . .
C31 C 0.6859(5) 0.26178(17) 0.6840(3) 0.0309(9) Uani 1 1 d . . . . .
H31A H 0.722167 0.256541 0.633303 0.046 Uiso 1 1 calc R U . . .
H31B H 0.681822 0.226316 0.711275 0.046 Uiso 1 1 calc R U . . .
H31C H 0.742461 0.286927 0.718853 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4597(5) 0.24161(16) 0.6211(3) 0.0322(9) Uani 1 1 d . . . . .
H32A H 0.368759 0.254823 0.610886 0.048 Uiso 1 1 calc R U . . .
H32B H 0.463183 0.208207 0.653997 0.048 Uiso 1 1 calc R U . . .
H32C H 0.491397 0.233484 0.569733 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4975(5) 0.29893(18) 0.7473(2) 0.0303(9) Uani 1 1 d . . . . .
H33A H 0.554575 0.326589 0.776643 0.045 Uiso 1 1 calc R U . . .
H33B H 0.499030 0.265326 0.779643 0.045 Uiso 1 1 calc R U . . .
H33C H 0.407358 0.313028 0.737152 0.045 Uiso 1 1 calc R U . . .
C34 C 0.3952(4) 0.39030(14) 0.5932(2) 0.0199(7) Uani 1 1 d . . . . .
C35 C 0.2775(4) 0.35066(16) 0.5852(2) 0.0241(8) Uani 1 1 d . . . . .
H35A H 0.286924 0.323573 0.543077 0.036 Uiso 1 1 calc R U . . .
H35B H 0.195903 0.371388 0.570849 0.036 Uiso 1 1 calc R U . . .
H35C H 0.274761 0.331753 0.636666 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3892(4) 0.42704(16) 0.6673(3) 0.0271(8) Uani 1 1 d . . . . .
H36A H 0.409896 0.405152 0.716453 0.041 Uiso 1 1 calc R U . . .
H36B H 0.300643 0.442495 0.665251 0.041 Uiso 1 1 calc R U . . .
H36C H 0.453186 0.456900 0.667274 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3781(4) 0.42611(16) 0.5168(2) 0.0260(8) Uani 1 1 d . . . . .
H37A H 0.454783 0.450149 0.517107 0.039 Uiso 1 1 calc R U . . .
H37B H 0.298612 0.448520 0.515707 0.039 Uiso 1 1 calc R U . . .
H37C H 0.370211 0.402480 0.469038 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7013(4) 0.39521(15) 0.6403(2) 0.0208(7) Uani 1 1 d . . . . .
C39 C 0.7133(4) 0.40512(16) 0.7319(2) 0.0251(8) Uani 1 1 d . . . . .
H39A H 0.630006 0.419624 0.745626 0.038 Uiso 1 1 calc R U . . .
H39B H 0.783773 0.431636 0.747969 0.038 Uiso 1 1 calc R U . . .
H39C H 0.733710 0.370394 0.760472 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8309(4) 0.37029(17) 0.6206(2) 0.0253(8) Uani 1 1 d . . . . .
H40A H 0.847098 0.335301 0.649081 0.038 Uiso 1 1 calc R U . . .
H40B H 0.903441 0.395661 0.637690 0.038 Uiso 1 1 calc R U . . .
H40C H 0.824862 0.364046 0.562334 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6873(4) 0.45087(15) 0.5959(2) 0.0244(8) Uani 1 1 d . . . . .
H41A H 0.672236 0.444543 0.537598 0.037 Uiso 1 1 calc R U . . .
H41B H 0.768088 0.472277 0.609677 0.037 Uiso 1 1 calc R U . . .
H41C H 0.612825 0.471149 0.612344 0.037 Uiso 1 1 calc R U . . .


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 Te1 2.7427(6) . ?
Fe1 N1 2.038(3) . ?
Fe1 N2 2.028(3) . ?
Fe1 N3 2.040(3) . ?
Te1 P1 2.4158(9) . ?
P1 C30 1.904(4) . ?
P1 C34 1.904(4) . ?
P1 C38 1.916(4) . ?
N1 C1 1.353(4) . ?
N1 C5 1.355(4) . ?
N2 C18 1.402(5) . ?
N2 C21 1.365(4) . ?
N3 C6 1.396(4) . ?
N3 C9 1.360(4) . ?
C1 C2 1.404(5) . ?
C1 C18 1.462(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.398(5) . ?
C5 C6 1.465(5) . ?
C6 C7 1.411(5) . ?
C7 C8 1.409(5) . ?
C7 C10 1.521(5) . ?
C8 C9 1.389(5) . ?
C9 C14 1.510(5) . ?
C10 C11 1.541(5) . ?
C10 C12 1.542(5) . ?
C10 C13 1.540(5) . ?
C14 C15 1.528(5) . ?
C14 C16 1.535(5) . ?
C14 C17 1.540(6) . ?
C18 C19 1.408(5) . ?
C19 C20 1.402(5) . ?
C19 C22 1.524(5) . ?
C20 C21 1.389(5) . ?
C21 C26 1.512(5) . ?
C22 C23 1.540(5) . ?
C22 C24 1.537(7) . ?
C22 C25 1.533(6) . ?
C26 C27 1.531(5) . ?
C26 C28 1.537(5) . ?
C26 C29 1.534(6) . ?
C30 C31 1.535(6) . ?
C30 C32 1.540(6) . ?
C30 C33 1.542(6) . ?
C34 C35 1.538(5) . ?
C34 C36 1.536(5) . ?
C34 C37 1.538(5) . ?
C38 C39 1.541(5) . ?
C38 C40 1.538(5) . ?
C38 C41 1.543(5) . ?

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 Fe1 Te1 124.88(9) . . ?
N1 Fe1 N3 77.96(12) . . ?
N2 Fe1 Te1 107.42(9) . . ?
N2 Fe1 N1 78.42(12) . . ?
N2 Fe1 N3 145.32(12) . . ?
N3 Fe1 Te1 106.87(8) . . ?
P1 Te1 Fe1 113.11(3) . . ?
C30 P1 Te1 109.23(13) . . ?
C30 P1 C38 111.22(17) . . ?
C34 P1 Te1 110.26(12) . . ?
C34 P1 C30 111.05(17) . . ?
C34 P1 C38 110.44(16) . . ?
C38 P1 Te1 104.46(12) . . ?
C1 N1 Fe1 117.8(2) . . ?
C1 N1 C5 124.2(3) . . ?
C5 N1 Fe1 118.0(2) . . ?
C18 N2 Fe1 114.5(2) . . ?
C21 N2 Fe1 138.1(3) . . ?
C21 N2 C18 106.8(3) . . ?
C6 N3 Fe1 114.2(2) . . ?
C9 N3 Fe1 137.8(3) . . ?
C9 N3 C6 107.5(3) . . ?
N1 C1 C2 118.0(3) . . ?
N1 C1 C18 112.1(3) . . ?
C2 C1 C18 129.9(3) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 121.8(3) . . ?
C3 C4 C5 118.2(3) . . ?
N1 C5 C4 118.4(3) . . ?
N1 C5 C6 111.8(3) . . ?
C4 C5 C6 129.8(3) . . ?
N3 C6 C5 115.4(3) . . ?
N3 C6 C7 109.3(3) . . ?
C7 C6 C5 135.0(3) . . ?
C6 C7 C10 130.7(3) . . ?
C8 C7 C6 105.2(3) . . ?
C8 C7 C10 124.1(3) . . ?
C9 C8 C7 108.6(3) . . ?
N3 C9 C8 109.4(3) . . ?
N3 C9 C14 124.5(3) . . ?
C8 C9 C14 126.1(3) . . ?
C7 C10 C11 110.7(3) . . ?
C7 C10 C12 110.9(3) . . ?
C7 C10 C13 110.3(3) . . ?
C11 C10 C12 111.7(3) . . ?
C13 C10 C11 106.6(3) . . ?
C13 C10 C12 106.5(3) . . ?
C9 C14 C15 112.6(3) . . ?
C9 C14 C16 109.0(3) . . ?
C9 C14 C17 109.0(3) . . ?
C15 C14 C16 109.2(3) . . ?
C15 C14 C17 107.6(3) . . ?
C16 C14 C17 109.3(3) . . ?
N2 C18 C1 115.3(3) . . ?
N2 C18 C19 109.5(3) . . ?
C19 C18 C1 135.1(3) . . ?
C18 C19 C22 130.8(3) . . ?
C20 C19 C18 105.4(3) . . ?
C20 C19 C22 123.8(3) . . ?
C21 C20 C19 108.6(3) . . ?
N2 C21 C20 109.6(3) . . ?
N2 C21 C26 124.4(3) . . ?
C20 C21 C26 125.9(3) . . ?
C19 C22 C23 110.1(3) . . ?
C19 C22 C24 110.7(3) . . ?
C19 C22 C25 109.9(3) . . ?
C24 C22 C23 107.2(4) . . ?
C25 C22 C23 106.2(4) . . ?
C25 C22 C24 112.5(4) . . ?
C21 C26 C27 111.7(3) . . ?
C21 C26 C28 109.8(3) . . ?
C21 C26 C29 109.3(3) . . ?
C27 C26 C28 108.5(3) . . ?
C27 C26 C29 109.1(3) . . ?
C29 C26 C28 108.5(3) . . ?
C31 C30 P1 108.4(3) . . ?
C31 C30 C32 106.7(3) . . ?
C31 C30 C33 108.4(3) . . ?
C32 C30 P1 110.7(3) . . ?
C32 C30 C33 109.6(3) . . ?
C33 C30 P1 112.8(3) . . ?
C35 C34 P1 109.7(2) . . ?
C35 C34 C37 106.5(3) . . ?
C36 C34 P1 112.2(3) . . ?
C36 C34 C35 108.7(3) . . ?
C36 C34 C37 109.1(3) . . ?
C37 C34 P1 110.5(3) . . ?
C39 C38 P1 112.9(3) . . ?
C39 C38 C41 109.3(3) . . ?
C40 C38 P1 111.0(3) . . ?
C40 C38 C39 108.6(3) . . ?
C40 C38 C41 105.7(3) . . ?
C41 C38 P1 109.0(3) . . ?

_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 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.752
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6389(14) 13704 130676 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3611(14) 13527 130676 nmt 0.9988 0.0049 -0.0001 -0.0307 0.9986 0.0243
-0.0004 -0.0108 0.9997

_twin_special_details            
;
Component 2 rotated by 1.1642° 
around [-0.55 0.03 -0.83] (reciprocal) or [-0.87 0.01 -0.50] (direct)
;
####################################################################### 
# 
# 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_9697_2-Te
_database_code_depnum_ccdc_archive 'CCDC 2242663'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2023-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C62 H92 Fe2 K2 N6 O Te, C7 H8'
_chemical_formula_sum            'C69 H100 Fe2 K2 N6 O Te'
_chemical_formula_weight         1347.04
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   10.5924(2)
_cell_length_b                   20.9429(3)
_cell_length_c                   15.9207(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.292(2)
_cell_angle_gamma                90
_cell_volume                     3422.47(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    65762
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2870
_cell_measurement_theta_min      2.6080
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            104460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  86.00   0.50    3.00    --    6.51   0.00  90.00  318
  2  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00-180.00  110
  3  ω     -8.00  85.00   0.50    3.00    --    6.51  37.00   0.00  186
  4  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00-120.00  110
  5  ω    -85.00   8.00   0.50    3.00    --   -6.82 -37.00  90.00  186
  6  ω    -25.00  17.00   0.50    3.00    --   -6.82 -77.00-180.00   84
  7  ω    -59.00   9.00   0.50    3.00    --   -6.82 -57.00   0.00  136
  8  ω    -30.00  25.00   0.50    3.00    --   -6.82  77.00  60.00  110
  9  ω    -30.00  25.00   0.50    3.00    --   -6.82  77.00 -60.00  110
 10  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00  60.00  110
 11  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00   0.00  110
 12  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00 -60.00  110
 13  ω    -25.00  17.00   0.50    3.00    --   -6.82 -77.00 150.00   84
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16148
_reflns_number_total             16952
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 7464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         16952
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0574
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.95427(2) 0.45649(2) 0.23799(2) 0.01468(4) Uani 1 1 d . . . . .
Fe1 Fe 0.92442(3) 0.55710(2) 0.32712(2) 0.01254(8) Uani 1 1 d . . . . .
Fe2 Fe 0.73584(3) 0.39378(2) 0.18170(2) 0.01372(8) Uani 1 1 d . . . . .
K1 K 0.87406(6) 0.39371(3) 0.43535(4) 0.02095(13) Uani 1 1 d . . . . .
K2 K 0.73361(6) 0.56440(3) 0.08373(4) 0.01949(12) Uani 1 1 d . . . . .
O1 O 0.9772(3) 0.32200(12) 0.58517(17) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.9494(2) 0.53291(11) 0.45757(15) 0.0153(5) Uani 1 1 d . . . . .
N2 N 0.7603(2) 0.59453(11) 0.35544(14) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.8769(2) 0.63390(11) 0.24086(15) 0.0140(4) Uani 1 1 d . . . . .
N4 N 0.7088(2) 0.32817(11) 0.27259(15) 0.0152(5) Uani 1 1 d . . . . .
N5 N 0.5578(2) 0.41898(11) 0.20108(15) 0.0147(5) Uani 1 1 d . . . . .
N6 N 0.6399(2) 0.42991(11) 0.06258(15) 0.0156(5) Uani 1 1 d . . . . .
C1 C 1.0458(2) 0.51308(13) 0.52678(17) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.9972(3) 0.50993(13) 0.60044(18) 0.0161(5) Uani 1 1 d . . . . .
H2 H 1.044824 0.496887 0.656472 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8651(2) 0.52940(13) 0.57788(17) 0.0145(5) Uani 1 1 d . . . . .
C4 C 0.8376(2) 0.54251(13) 0.48829(17) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.7274(2) 0.57137(13) 0.42635(17) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.5980(2) 0.57960(14) 0.43259(18) 0.0171(5) Uani 1 1 d . . . . .
H6 H 0.569703 0.562072 0.479885 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5131(3) 0.61371(15) 0.36841(19) 0.0187(6) Uani 1 1 d . . . . .
H7 H 0.424763 0.618032 0.370840 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5533(3) 0.64176(14) 0.30063(19) 0.0187(6) Uani 1 1 d . . . . .
H8 H 0.495042 0.667019 0.258727 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6826(2) 0.63194(13) 0.29530(17) 0.0143(5) Uani 1 1 d . . . . .
C10 C 0.7509(2) 0.65854(13) 0.23346(17) 0.0141(5) Uani 1 1 d . . . . .
C11 C 0.7250(3) 0.70738(13) 0.17046(18) 0.0148(5) Uani 1 1 d . . . . .
C12 C 0.8378(3) 0.71062(13) 0.13819(18) 0.0167(5) Uani 1 1 d . . . . .
H12 H 0.849883 0.738385 0.093639 0.020 Uiso 1 1 calc R U . . .
C13 C 0.9279(2) 0.66653(13) 0.18236(18) 0.0152(5) Uani 1 1 d . . . . .
C14 C 1.1832(3) 0.49727(15) 0.52059(19) 0.0189(6) Uani 1 1 d . . . . .
C15 C 1.1887(3) 0.43086(17) 0.4805(2) 0.0300(7) Uani 1 1 d . . . . .
H15A H 1.158830 0.398639 0.515837 0.045 Uiso 1 1 calc R U . . .
H15B H 1.278494 0.421393 0.478431 0.045 Uiso 1 1 calc R U . . .
H15C H 1.132254 0.430212 0.421552 0.045 Uiso 1 1 calc R U . . .
C16 C 1.2754(3) 0.49626(17) 0.6124(2) 0.0262(7) Uani 1 1 d . . . . .
H16A H 1.272908 0.537854 0.640187 0.039 Uiso 1 1 calc R U . . .
H16B H 1.364467 0.487311 0.608332 0.039 Uiso 1 1 calc R U . . .
H16C H 1.247232 0.462958 0.647083 0.039 Uiso 1 1 calc R U . . .
C17 C 1.2333(3) 0.5472(2) 0.4669(2) 0.0362(9) Uani 1 1 d . . . . .
H17A H 1.228900 0.589599 0.492129 0.054 Uiso 1 1 calc R U . . .
H17B H 1.179390 0.546597 0.407282 0.054 Uiso 1 1 calc R U . . .
H17C H 1.323814 0.537507 0.466930 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7852(3) 0.54141(13) 0.64439(17) 0.0167(5) Uani 1 1 d . . . . .
C19 C 0.6685(3) 0.49585(15) 0.6335(2) 0.0216(6) Uani 1 1 d . . . . .
H19A H 0.614390 0.498701 0.574016 0.032 Uiso 1 1 calc R U . . .
H19B H 0.616579 0.507804 0.674169 0.032 Uiso 1 1 calc R U . . .
H19C H 0.700085 0.451978 0.645310 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7404(3) 0.61154(15) 0.64064(19) 0.0206(6) Uani 1 1 d . . . . .
H20A H 0.684459 0.620756 0.583074 0.031 Uiso 1 1 calc R U . . .
H20B H 0.816743 0.639634 0.651847 0.031 Uiso 1 1 calc R U . . .
H20C H 0.691570 0.618867 0.684625 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8700(3) 0.52987(15) 0.73703(18) 0.0214(6) Uani 1 1 d . . . . .
H21A H 0.817714 0.537210 0.779029 0.032 Uiso 1 1 calc R U . . .
H21B H 0.944198 0.559320 0.748734 0.032 Uiso 1 1 calc R U . . .
H21C H 0.901913 0.485771 0.742081 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6124(3) 0.75538(14) 0.14618(19) 0.0193(6) Uani 1 1 d . . . . .
C23 C 0.4850(3) 0.72250(16) 0.0985(2) 0.0255(7) Uani 1 1 d . . . . .
H23A H 0.492819 0.707721 0.041564 0.038 Uiso 1 1 calc R U . . .
H23B H 0.412717 0.752919 0.090874 0.038 Uiso 1 1 calc R U . . .
H23C H 0.468174 0.685929 0.132541 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6416(3) 0.80612(15) 0.0841(2) 0.0267(7) Uani 1 1 d . . . . .
H24A H 0.721639 0.828981 0.112181 0.040 Uiso 1 1 calc R U . . .
H24B H 0.568982 0.836406 0.069174 0.040 Uiso 1 1 calc R U . . .
H24C H 0.652892 0.785405 0.031221 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5974(3) 0.79058(15) 0.2284(2) 0.0237(6) Uani 1 1 d . . . . .
H25A H 0.574947 0.759769 0.268711 0.036 Uiso 1 1 calc R U . . .
H25B H 0.528189 0.822595 0.212398 0.036 Uiso 1 1 calc R U . . .
H25C H 0.679668 0.811702 0.256268 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0639(3) 0.65528(13) 0.16980(18) 0.0172(5) Uani 1 1 d . . . . .
C27 C 1.0610(3) 0.60285(16) 0.1016(2) 0.0254(7) Uani 1 1 d . . . . .
H27A H 1.030880 0.562715 0.121620 0.038 Uiso 1 1 calc R U . . .
H27B H 1.148746 0.596951 0.093008 0.038 Uiso 1 1 calc R U . . .
H27C H 1.001470 0.615504 0.046629 0.038 Uiso 1 1 calc R U . . .
C28 C 1.1597(3) 0.63532(16) 0.2540(2) 0.0244(6) Uani 1 1 d . . . . .
H28A H 1.158486 0.666936 0.299161 0.037 Uiso 1 1 calc R U . . .
H28B H 1.247610 0.632694 0.244709 0.037 Uiso 1 1 calc R U . . .
H28C H 1.134407 0.593501 0.272150 0.037 Uiso 1 1 calc R U . . .
C29 C 1.1134(3) 0.71691(16) 0.1371(3) 0.0323(8) Uani 1 1 d . . . . .
H29A H 1.114806 0.751192 0.179209 0.048 Uiso 1 1 calc R U . . .
H29B H 1.055368 0.728886 0.081273 0.048 Uiso 1 1 calc R U . . .
H29C H 1.201615 0.710093 0.129837 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7649(3) 0.27359(13) 0.31087(19) 0.0178(6) Uani 1 1 d . . . . .
C31 C 0.7119(3) 0.25783(14) 0.37991(19) 0.0194(6) Uani 1 1 d . . . . .
H31 H 0.735998 0.222197 0.417357 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6163(3) 0.30363(13) 0.38497(19) 0.0175(6) Uani 1 1 d . . . . .
C33 C 0.6163(3) 0.34746(13) 0.31733(18) 0.0152(5) Uani 1 1 d . . . . .
C34 C 0.5323(2) 0.40062(13) 0.27678(18) 0.0152(5) Uani 1 1 d . . . . .
C35 C 0.4301(3) 0.43116(14) 0.30265(19) 0.0183(6) Uani 1 1 d . . . . .
H35 H 0.411228 0.420789 0.356345 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3574(3) 0.47668(14) 0.2485(2) 0.0206(6) Uani 1 1 d . . . . .
H36 H 0.290295 0.498802 0.266515 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3808(3) 0.49063(14) 0.16814(18) 0.0180(5) Uani 1 1 d . . . . .
H37 H 0.328183 0.520706 0.130431 0.022 Uiso 1 1 calc R U . . .
C38 C 0.4829(2) 0.45959(16) 0.14415(16) 0.0153(5) Uani 1 1 d . . . . .
C39 C 0.5228(2) 0.46225(14) 0.06161(16) 0.0150(5) Uani 1 1 d . . . . .
C40 C 0.4682(2) 0.48593(13) -0.02226(18) 0.0164(5) Uani 1 1 d . . . . .
C41 C 0.5562(3) 0.46769(13) -0.07199(17) 0.0178(6) Uani 1 1 d . . . . .
H41 H 0.546905 0.476915 -0.131631 0.021 Uiso 1 1 calc R U . . .
C42 C 0.6585(3) 0.43406(13) -0.01899(18) 0.0158(5) Uani 1 1 d . . . . .
C43 C 0.8625(3) 0.23499(13) 0.2758(2) 0.0202(6) Uani 1 1 d . . . . .
C44 C 0.8072(3) 0.22291(17) 0.1783(2) 0.0314(7) Uani 1 1 d . . . . .
H44A H 0.789104 0.263858 0.147890 0.047 Uiso 1 1 calc R U . . .
H44B H 0.726317 0.198237 0.169422 0.047 Uiso 1 1 calc R U . . .
H44C H 0.870805 0.198932 0.155403 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8847(3) 0.17023(15) 0.3215(3) 0.0321(8) Uani 1 1 d . . . . .
H45A H 0.944452 0.144684 0.297035 0.048 Uiso 1 1 calc R U . . .
H45B H 0.801357 0.147796 0.313229 0.048 Uiso 1 1 calc R U . . .
H45C H 0.922585 0.176734 0.383598 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9932(3) 0.26933(15) 0.2876(2) 0.0258(7) Uani 1 1 d . . . . .
H46A H 1.031551 0.276529 0.349446 0.039 Uiso 1 1 calc R U . . .
H46B H 0.979546 0.310445 0.257302 0.039 Uiso 1 1 calc R U . . .
H46C H 1.052283 0.242997 0.263522 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5307(3) 0.29987(15) 0.44914(19) 0.0226(6) Uani 1 1 d . . . . .
C48 C 0.3868(3) 0.29010(16) 0.4010(2) 0.0283(7) Uani 1 1 d . . . . .
H48A H 0.333702 0.286793 0.443258 0.042 Uiso 1 1 calc R U . . .
H48B H 0.378197 0.250801 0.366664 0.042 Uiso 1 1 calc R U . . .
H48C H 0.357075 0.326509 0.362553 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5693(4) 0.24157(18) 0.5092(2) 0.0372(8) Uani 1 1 d . . . . .
H49A H 0.660736 0.245432 0.541183 0.056 Uiso 1 1 calc R U . . .
H49B H 0.557660 0.202466 0.474322 0.056 Uiso 1 1 calc R U . . .
H49C H 0.514004 0.239778 0.550236 0.056 Uiso 1 1 calc R U . . .
C50 C 0.5504(3) 0.35926(16) 0.5076(2) 0.0265(7) Uani 1 1 d . . . . .
H50A H 0.533477 0.397761 0.471616 0.040 Uiso 1 1 calc R U . . .
H50B H 0.640172 0.360184 0.543257 0.040 Uiso 1 1 calc R U . . .
H50C H 0.489976 0.357709 0.545352 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3400(3) 0.52054(14) -0.05953(19) 0.0189(6) Uani 1 1 d . . . . .
C52 C 0.2227(3) 0.48256(16) -0.0450(2) 0.0233(6) Uani 1 1 d . . . . .
H52A H 0.217143 0.441464 -0.075148 0.035 Uiso 1 1 calc R U . . .
H52B H 0.142512 0.506881 -0.067815 0.035 Uiso 1 1 calc R U . . .
H52C H 0.233790 0.475153 0.017168 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3175(3) 0.52822(17) -0.1583(2) 0.0271(7) Uani 1 1 d . . . . .
H53A H 0.313789 0.485989 -0.185285 0.041 Uiso 1 1 calc R U . . .
H53B H 0.389229 0.552846 -0.170963 0.041 Uiso 1 1 calc R U . . .
H53C H 0.235094 0.550709 -0.181425 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3449(3) 0.58799(15) -0.0211(2) 0.0250(6) Uani 1 1 d . . . . .
H54A H 0.260173 0.608832 -0.042545 0.037 Uiso 1 1 calc R U . . .
H54B H 0.412385 0.612953 -0.038615 0.037 Uiso 1 1 calc R U . . .
H54C H 0.365165 0.585258 0.042229 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7775(3) 0.40722(13) -0.04413(18) 0.0172(6) Uani 1 1 d . . . . .
C56 C 0.7423(3) 0.38882(16) -0.14031(19) 0.0234(6) Uani 1 1 d . . . . .
H56A H 0.819729 0.372097 -0.156091 0.035 Uiso 1 1 calc R U . . .
H56B H 0.710442 0.426583 -0.175538 0.035 Uiso 1 1 calc R U . . .
H56C H 0.674200 0.356024 -0.150778 0.035 Uiso 1 1 calc R U . . .
C57 C 0.8306(3) 0.34761(14) 0.00937(19) 0.0213(6) Uani 1 1 d . . . . .
H57A H 0.901422 0.329093 -0.012319 0.032 Uiso 1 1 calc R U . . .
H57B H 0.760590 0.316155 0.004174 0.032 Uiso 1 1 calc R U . . .
H57C H 0.863620 0.359594 0.070356 0.032 Uiso 1 1 calc R U . . .
C58 C 0.8861(2) 0.45745(18) -0.02884(18) 0.0219(5) Uani 1 1 d . . . . .
H58A H 0.914138 0.467310 0.033158 0.033 Uiso 1 1 calc R U . . .
H58B H 0.853456 0.496359 -0.061148 0.033 Uiso 1 1 calc R U . . .
H58C H 0.960160 0.440782 -0.048759 0.033 Uiso 1 1 calc R U . . .
C59 C 1.1176(5) 0.2432(2) 0.5476(3) 0.0607(13) Uani 1 1 d . . . . .
H59A H 1.090889 0.260014 0.488468 0.091 Uiso 1 1 calc R U . . .
H59B H 1.132647 0.197072 0.545566 0.091 Uiso 1 1 calc R U . . .
H59C H 1.198151 0.264273 0.578820 0.091 Uiso 1 1 calc R U . . .
C60 C 1.0127(4) 0.25553(19) 0.5935(3) 0.0495(10) Uani 1 1 d . . . . .
H60A H 0.935644 0.228804 0.568002 0.059 Uiso 1 1 calc R U . . .
H60B H 1.044026 0.244220 0.655526 0.059 Uiso 1 1 calc R U . . .
C61 C 0.9317(3) 0.34611(19) 0.6560(2) 0.0353(8) Uani 1 1 d . . . . .
H61A H 0.869727 0.315120 0.670458 0.042 Uiso 1 1 calc R U . . .
H61B H 0.883976 0.386488 0.638199 0.042 Uiso 1 1 calc R U . . .
C62 C 1.0401(3) 0.35825(19) 0.7357(3) 0.0359(8) Uani 1 1 d . . . . .
H62A H 1.103302 0.387907 0.721400 0.054 Uiso 1 1 calc R U . . .
H62B H 1.083586 0.317866 0.756290 0.054 Uiso 1 1 calc R U . . .
H62C H 1.003930 0.376878 0.781164 0.054 Uiso 1 1 calc R U . . .
C63 C 0.7773(4) 0.83051(19) -0.1252(3) 0.0452(10) Uani 1 1 d . . . . .
H63A H 0.842768 0.838882 -0.071003 0.068 Uiso 1 1 calc R U . . .
H63B H 0.700363 0.857106 -0.127556 0.068 Uiso 1 1 calc R U . . .
H63C H 0.813707 0.840708 -0.174504 0.068 Uiso 1 1 calc R U . . .
C64 C 0.7388(3) 0.76083(17) -0.1290(2) 0.0288(7) Uani 1 1 d . . . . .
C65 C 0.6088(3) 0.74298(19) -0.1578(3) 0.0379(8) Uani 1 1 d . . . . .
H65 H 0.543653 0.774776 -0.175250 0.045 Uiso 1 1 calc R U . . .
C66 C 0.5738(4) 0.6792(2) -0.1612(3) 0.0400(9) Uani 1 1 d . . . . .
H66 H 0.484805 0.667539 -0.181428 0.048 Uiso 1 1 calc R U . . .
C67 C 0.6665(4) 0.63275(18) -0.1356(2) 0.0371(8) Uani 1 1 d . . . . .
H67 H 0.641959 0.589061 -0.136816 0.045 Uiso 1 1 calc R U . . .
C68 C 0.7953(4) 0.65004(17) -0.1082(2) 0.0343(8) Uani 1 1 d . . . . .
H68 H 0.860230 0.618036 -0.091345 0.041 Uiso 1 1 calc R U . . .
C69 C 0.8315(3) 0.71407(17) -0.1049(2) 0.0312(7) Uani 1 1 d . . . . .
H69 H 0.920811 0.725473 -0.085867 0.037 Uiso 1 1 calc R U . . .


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 2.6029(4) . ?
Te1 Fe2 2.6187(4) . ?
Te1 K1 3.6935(6) . ?
Te1 K2 3.7105(6) . ?
Fe1 N1 2.090(2) . ?
Fe1 N2 2.056(2) . ?
Fe1 N3 2.094(2) . ?
Fe2 N4 2.066(2) . ?
Fe2 N5 2.053(2) . ?
Fe2 N6 2.062(2) . ?
K1 O1 2.802(2) . ?
K1 N1 3.020(2) . ?
K1 N4 3.070(2) . ?
K1 C33 3.065(3) . ?
K2 N3 2.967(2) . ?
K2 N6 2.978(2) . ?
K2 C10 3.064(3) . ?
K2 C39 3.049(3) . ?
O1 C60 1.440(5) . ?
O1 C61 1.423(5) . ?
N1 C1 1.369(3) . ?
N1 C4 1.402(3) . ?
N2 C5 1.351(4) . ?
N2 C9 1.349(3) . ?
N3 C10 1.408(3) . ?
N3 C13 1.370(4) . ?
N4 C30 1.361(4) . ?
N4 C33 1.406(4) . ?
N5 C34 1.355(3) . ?
N5 C38 1.349(4) . ?
N6 C39 1.409(3) . ?
N6 C42 1.363(4) . ?
C1 C2 1.394(4) . ?
C1 C14 1.519(4) . ?
C2 C3 1.416(4) . ?
C3 C4 1.410(4) . ?
C3 C18 1.531(4) . ?
C4 C5 1.460(4) . ?
C5 C6 1.410(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.408(4) . ?
C9 C10 1.468(4) . ?
C10 C11 1.411(4) . ?
C11 C12 1.414(4) . ?
C11 C22 1.534(4) . ?
C12 C13 1.388(4) . ?
C13 C26 1.521(4) . ?
C14 C15 1.538(4) . ?
C14 C16 1.545(4) . ?
C14 C17 1.526(4) . ?
C18 C19 1.537(4) . ?
C18 C20 1.540(4) . ?
C18 C21 1.545(4) . ?
C22 C23 1.539(4) . ?
C22 C24 1.534(4) . ?
C22 C25 1.544(4) . ?
C26 C27 1.540(4) . ?
C26 C28 1.526(4) . ?
C26 C29 1.532(4) . ?
C30 C31 1.392(4) . ?
C30 C43 1.523(4) . ?
C31 C32 1.411(4) . ?
C32 C33 1.415(4) . ?
C32 C47 1.526(4) . ?
C33 C34 1.471(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.393(4) . ?
C37 C38 1.393(4) . ?
C38 C39 1.478(3) . ?
C39 C40 1.408(4) . ?
C40 C41 1.417(4) . ?
C40 C51 1.524(4) . ?
C41 C42 1.389(4) . ?
C42 C55 1.521(4) . ?
C43 C44 1.539(4) . ?
C43 C45 1.530(4) . ?
C43 C46 1.530(4) . ?
C47 C48 1.541(4) . ?
C47 C49 1.542(4) . ?
C47 C50 1.537(5) . ?
C51 C52 1.540(4) . ?
C51 C53 1.539(4) . ?
C51 C54 1.535(4) . ?
C55 C56 1.533(4) . ?
C55 C57 1.537(4) . ?
C55 C58 1.533(4) . ?
C59 C60 1.496(6) . ?
C61 C62 1.508(5) . ?
C63 C64 1.513(5) . ?
C64 C65 1.390(5) . ?
C64 C69 1.373(5) . ?
C65 C66 1.383(6) . ?
C66 C67 1.371(5) . ?
C67 C68 1.375(5) . ?
C68 C69 1.392(5) . ?

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
Fe1 Te1 Fe2 112.124(13) . . ?
Fe1 Te1 K1 74.927(13) . . ?
Fe1 Te1 K2 74.117(13) . . ?
Fe2 Te1 K1 75.121(13) . . ?
Fe2 Te1 K2 73.740(13) . . ?
K1 Te1 K2 122.701(14) . . ?
N1 Fe1 Te1 110.05(6) . . ?
N1 Fe1 N3 142.07(9) . . ?
N2 Fe1 Te1 130.64(6) . . ?
N2 Fe1 N1 77.34(9) . . ?
N2 Fe1 N3 76.80(9) . . ?
N3 Fe1 Te1 107.83(6) . . ?
N4 Fe2 Te1 110.94(6) . . ?
N5 Fe2 Te1 125.89(6) . . ?
N5 Fe2 N4 76.98(9) . . ?
N5 Fe2 N6 77.37(9) . . ?
N6 Fe2 Te1 108.91(6) . . ?
N6 Fe2 N4 140.02(9) . . ?
O1 K1 N1 112.43(7) . . ?
O1 K1 N4 120.00(7) . . ?
O1 K1 C33 116.97(8) . . ?
N1 K1 N4 127.56(6) . . ?
N1 K1 C33 123.13(7) . . ?
C33 K1 N4 26.50(7) . . ?
N3 K2 N6 130.25(7) . . ?
N3 K2 C10 26.94(6) . . ?
N3 K2 C39 130.47(7) . . ?
N6 K2 C10 130.61(7) . . ?
N6 K2 C39 27.01(7) . . ?
C39 K2 C10 116.29(7) . . ?
C60 O1 K1 129.4(2) . . ?
C61 O1 K1 110.31(19) . . ?
C61 O1 C60 113.7(3) . . ?
Fe1 N1 K1 98.78(8) . . ?
C1 N1 Fe1 139.44(18) . . ?
C1 N1 K1 85.66(15) . . ?
C1 N1 C4 106.8(2) . . ?
C4 N1 Fe1 113.66(17) . . ?
C4 N1 K1 87.58(15) . . ?
C5 N2 Fe1 116.94(18) . . ?
C9 N2 Fe1 117.82(18) . . ?
C9 N2 C5 124.3(2) . . ?
Fe1 N3 K2 99.57(8) . . ?
C10 N3 Fe1 113.94(17) . . ?
C10 N3 K2 80.35(14) . . ?
C13 N3 Fe1 139.28(18) . . ?
C13 N3 K2 82.94(15) . . ?
C13 N3 C10 106.6(2) . . ?
Fe2 N4 K1 98.34(8) . . ?
C30 N4 Fe2 138.72(19) . . ?
C30 N4 K1 84.41(15) . . ?
C30 N4 C33 107.2(2) . . ?
C33 N4 Fe2 113.47(18) . . ?
C33 N4 K1 76.55(14) . . ?
C34 N5 Fe2 116.97(18) . . ?
C38 N5 Fe2 118.12(17) . . ?
C38 N5 C34 124.2(2) . . ?
Fe2 N6 K2 99.68(8) . . ?
C39 N6 Fe2 114.78(17) . . ?
C39 N6 K2 79.31(15) . . ?
C42 N6 Fe2 138.17(19) . . ?
C42 N6 K2 85.69(15) . . ?
C42 N6 C39 107.0(2) . . ?
N1 C1 K1 69.26(14) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 C14 123.4(2) . . ?
C2 C1 K1 93.38(16) . . ?
C2 C1 C14 127.1(2) . . ?
C14 C1 K1 104.17(17) . . ?
C1 C2 C3 108.7(2) . . ?
C2 C3 C18 123.5(2) . . ?
C4 C3 C2 104.9(2) . . ?
C4 C3 C18 131.0(2) . . ?
N1 C4 C3 110.1(2) . . ?
N1 C4 C5 115.3(2) . . ?
C3 C4 C5 134.0(2) . . ?
N2 C5 C4 112.6(2) . . ?
N2 C5 C6 118.1(2) . . ?
C6 C5 C4 129.2(3) . . ?
C7 C6 C5 118.5(3) . . ?
C6 C7 C8 121.7(2) . . ?
C7 C8 C9 118.4(3) . . ?
N2 C9 C8 118.3(3) . . ?
N2 C9 C10 112.4(2) . . ?
C8 C9 C10 129.3(2) . . ?
N3 C10 K2 72.71(14) . . ?
N3 C10 C9 114.8(2) . . ?
N3 C10 C11 109.8(2) . . ?
C9 C10 K2 109.44(16) . . ?
C11 C10 K2 87.11(16) . . ?
C11 C10 C9 135.2(2) . . ?
C10 C11 C12 105.0(2) . . ?
C10 C11 C22 131.0(2) . . ?
C12 C11 C22 123.4(2) . . ?
C13 C12 C11 108.7(2) . . ?
N3 C13 K2 71.16(14) . . ?
N3 C13 C12 109.8(2) . . ?
N3 C13 C26 123.9(2) . . ?
C12 C13 K2 85.12(16) . . ?
C12 C13 C26 126.3(2) . . ?
C26 C13 K2 110.93(17) . . ?
C1 C14 C15 111.1(2) . . ?
C1 C14 C16 109.5(2) . . ?
C1 C14 C17 111.0(2) . . ?
C15 C14 C16 107.5(2) . . ?
C17 C14 C15 109.5(3) . . ?
C17 C14 C16 108.3(3) . . ?
C3 C18 C19 112.7(2) . . ?
C3 C18 C20 110.3(2) . . ?
C3 C18 C21 110.1(2) . . ?
C19 C18 C20 110.9(2) . . ?
C19 C18 C21 105.8(2) . . ?
C20 C18 C21 106.7(2) . . ?
C11 C22 C23 111.3(2) . . ?
C11 C22 C25 109.6(2) . . ?
C23 C22 C25 111.8(2) . . ?
C24 C22 C11 110.4(2) . . ?
C24 C22 C23 106.5(2) . . ?
C24 C22 C25 107.1(3) . . ?
C13 C26 C27 110.4(2) . . ?
C13 C26 C28 111.9(2) . . ?
C13 C26 C29 109.2(2) . . ?
C28 C26 C27 108.5(2) . . ?
C28 C26 C29 108.7(3) . . ?
C29 C26 C27 108.1(3) . . ?
N4 C30 K1 70.83(14) . . ?
N4 C30 C31 109.6(2) . . ?
N4 C30 C43 122.9(3) . . ?
C31 C30 K1 81.57(17) . . ?
C31 C30 C43 127.3(3) . . ?
C43 C30 K1 117.74(17) . . ?
C30 C31 C32 108.6(3) . . ?
C31 C32 K1 80.67(16) . . ?
C31 C32 C33 105.2(2) . . ?
C31 C32 C47 123.8(3) . . ?
C33 C32 K1 69.75(15) . . ?
C33 C32 C47 130.9(3) . . ?
C47 C32 K1 117.78(18) . . ?
N4 C33 K1 76.95(14) . . ?
N4 C33 C32 109.3(2) . . ?
N4 C33 C34 114.6(2) . . ?
C32 C33 K1 84.59(16) . . ?
C32 C33 C34 135.4(3) . . ?
C34 C33 K1 112.38(17) . . ?
N5 C34 C33 111.9(2) . . ?
N5 C34 C35 118.0(2) . . ?
C35 C34 C33 130.0(3) . . ?
C36 C35 C34 118.8(3) . . ?
C35 C36 C37 121.2(3) . . ?
C36 C37 C38 118.7(3) . . ?
N5 C38 C37 118.6(2) . . ?
N5 C38 C39 111.8(2) . . ?
C37 C38 C39 129.7(3) . . ?
N6 C39 K2 73.68(14) . . ?
N6 C39 C38 114.6(2) . . ?
C38 C39 K2 106.62(17) . . ?
C40 C39 K2 88.88(17) . . ?
C40 C39 N6 109.5(2) . . ?
C40 C39 C38 135.7(2) . . ?
C39 C40 C41 105.2(2) . . ?
C39 C40 C51 130.9(2) . . ?
C41 C40 C51 123.8(2) . . ?
C42 C41 C40 108.6(2) . . ?
N6 C42 K2 69.00(14) . . ?
N6 C42 C41 109.7(2) . . ?
N6 C42 C55 123.4(2) . . ?
C41 C42 K2 86.32(17) . . ?
C41 C42 C55 126.9(3) . . ?
C55 C42 K2 109.51(16) . . ?
C30 C43 C44 109.5(2) . . ?
C30 C43 C45 109.6(2) . . ?
C30 C43 C46 112.4(2) . . ?
C45 C43 C44 108.1(3) . . ?
C45 C43 C46 109.3(2) . . ?
C46 C43 C44 108.0(3) . . ?
C32 C47 C48 110.6(2) . . ?
C32 C47 C49 110.2(2) . . ?
C32 C47 C50 110.5(2) . . ?
C48 C47 C49 106.3(3) . . ?
C50 C47 C48 112.2(3) . . ?
C50 C47 C49 106.8(3) . . ?
C40 C51 C52 111.7(2) . . ?
C40 C51 C53 110.2(2) . . ?
C40 C51 C54 110.1(2) . . ?
C53 C51 C52 106.3(2) . . ?
C54 C51 C52 111.4(2) . . ?
C54 C51 C53 107.0(2) . . ?
C42 C55 C56 110.0(2) . . ?
C42 C55 C57 111.6(2) . . ?
C42 C55 C58 110.0(2) . . ?
C56 C55 C57 108.4(2) . . ?
C56 C55 C58 108.6(2) . . ?
C58 C55 C57 108.1(2) . . ?
O1 C60 C59 109.4(3) . . ?
O1 C61 C62 113.0(3) . . ?
C65 C64 C63 120.5(3) . . ?
C69 C64 C63 120.7(3) . . ?
C69 C64 C65 118.8(3) . . ?
C66 C65 C64 120.4(3) . . ?
C67 C66 C65 120.5(3) . . ?
C66 C67 C68 119.3(4) . . ?
C67 C68 C69 120.5(3) . . ?
C64 C69 C68 120.4(3) . . ?

_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
;
####################################################################### 
# 
# 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_9799_1-S-Ph
_database_code_depnum_ccdc_archive 'CCDC 2242660'
loop_
_audit_author_name
_audit_author_address
'Ethan Zars'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

# Crystallographer: Ethan Zars

_audit_creation_date             2022-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C47 H56 Fe N3 P S, C7 H8'
_chemical_formula_sum            'C54 H64 Fe N3 P S'
_chemical_formula_weight         873.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.82150(10)
_cell_length_b                   24.9832(3)
_cell_length_c                   19.1363(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2200(10)
_cell_angle_gamma                90
_cell_volume                     4605.78(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80807
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            145777
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   3.00   0.50   45.00    --  -14.00 -37.00 -90.00  170
  2  ω    -88.00   5.00   0.50   45.00    --  -14.00 -19.00 150.00  186
  3  ω    -22.00  15.00   0.50   45.00    --  -14.00 -80.00  91.52   74
  4  ω    -22.00  15.00   0.50   45.00    --  -14.00 -80.00-153.67   74
  5  ω    -22.00  15.00   0.50   45.00    --  -14.00 -80.00  64.57   74
  6  ω    -22.00  15.00   0.50   45.00    --  -14.00 -80.00 156.22   74
  7  ω    -82.00   3.00   0.50   45.00    --  -14.00 -37.00-180.00  170
  8  ω    -29.00   8.00   0.50   45.00    --  -14.00 -57.00  60.00   74
  9  ω    -22.00  11.00   0.50   45.00    --  -14.00 -80.00 -59.09   66
 10  ω    -20.00   5.00   0.50   45.00    --  -14.00 -80.00 -98.58   50
 11  ω    -26.00   3.00   0.50   45.00    --  -14.00  37.00  90.00   58
 12  ω      7.00  54.00   0.50   45.00    --  -14.00  37.00  90.00   94
 13  ω    -22.00  14.00   0.50   45.00    --  -14.00 -79.00 -19.17   72
 14  ω    -21.00   5.00   0.50   45.00    --  -14.00 -80.00-126.15   52
 15  ω    -22.00   5.00   0.50   45.00    --  -14.00 -80.00  31.62   54
 16  ω    -22.00   3.00   0.50   45.00    --  -14.00 -80.00 -62.97   50
 17  ω    -58.00   3.00   0.50   45.00    --   14.70 -19.00 -60.00  122
 18  ω      3.00  29.00   0.50   45.00    --   14.70  37.00-120.00   52
 19  ω     -7.00  49.00   0.50   45.00    --   14.70  57.00 -60.00  112
 20  ω    -58.00   3.00   0.50   45.00    --   14.70 -19.00  30.00  122
 21  ω    -27.00  38.00   0.50   45.00    --   14.70 -75.00  62.61  130
 22  ω    -51.00  19.00   0.50   45.00    --   14.70 -37.00 150.00  140
 23  ω     -7.00  57.00   0.50   45.00    --   14.70  57.00-120.00  128
 24  ω     -7.00  19.00   0.50   45.00    --   14.70  79.00 152.53   52
 25  ω    -53.00 -17.00   0.50   45.00    --   14.70 -19.00-180.00   72
 26  ω     -8.00  23.00   0.50   45.00    --   14.70  57.00  60.00   62
 27  ω     33.00  83.00   0.50   45.00    --   14.70  37.00-120.00  100
 28  ω     -7.00  25.00   0.50   45.00    --   14.70  77.00 -30.00   64
 29  ω    -46.00  21.00   0.50   45.00    --   14.70 -37.00 -90.00  134
 30  ω     -4.00  22.00   0.50   45.00    --   14.70 -76.00   6.01   52
 31  ω    -23.00  34.00   0.50   45.00    --   14.70 -76.00  24.41  114
 32  ω    -45.00   3.00   0.50   45.00    --   14.70 -19.00 -90.00   96
 33  ω      5.00  37.00   0.50   45.00    --   14.70 -57.00 -90.00   64
 34  ω    -53.00  -5.00   0.50   45.00    --   14.70 -57.00 -90.00   96
 35  ω    -13.00  25.00   0.50   45.00    --   14.70  77.00 -90.00   76
 36  ω    -59.00 -20.00   0.50   45.00    --   14.70 -19.00 120.00   78
 37  ω    -22.00  25.00   0.50   45.00    --   14.70 -79.00 141.23   94
 38  ω     -9.00  20.00   0.50   45.00    --   14.70  80.00  36.07   58
 39  ω     -6.00  29.00   0.50   45.00    --   14.70  57.00 120.00   70
 40  ω     34.00  59.00   0.50   45.00    --   14.70  57.00 120.00   50
 41  ω    -14.00  21.00   0.50   45.00    --   14.70  80.00-141.12   70
 42  ω    -14.00  14.00   0.50   45.00    --   14.70  80.00 131.65   56
 43  ω     -6.00  20.00   0.50   45.00    --   14.70  77.00-150.00   52
 44  ω    -39.00   3.00   0.50   45.00    --   14.70 -19.00 -30.00   84
 45  ω    -37.00   5.00   0.50   45.00    --   14.70 -19.00  60.00   84
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171817000
_diffrn_orient_matrix_UB_12      -0.0248876000
_diffrn_orient_matrix_UB_13      -0.0138524000
_diffrn_orient_matrix_UB_21      -0.0712629000
_diffrn_orient_matrix_UB_22      -0.0047888000
_diffrn_orient_matrix_UB_23      -0.0140510000
_diffrn_orient_matrix_UB_31      0.0068815000
_diffrn_orient_matrix_UB_32      0.0127937000
_diffrn_orient_matrix_UB_33      -0.0322284000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                8949
_reflns_number_total             10564
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10564
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+8.4907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1590
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.14511(4) 0.51782(2) 0.20091(2) 0.01851(11) Uani 1 1 d . . . . .
S1 S 0.35281(6) 0.49747(2) 0.29283(3) 0.01278(13) Uani 1 1 d . . . . .
P1 P 0.35436(7) 0.42191(3) 0.33294(3) 0.01856(15) Uani 1 1 d . . . . .
N1 N -0.0388(2) 0.49070(8) 0.22078(11) 0.0181(4) Uani 1 1 d . . . . .
N2 N 0.0980(2) 0.46124(8) 0.12574(11) 0.0186(4) Uani 1 1 d . . . . .
N3 N 0.0746(2) 0.58448(8) 0.24190(12) 0.0192(4) Uani 1 1 d . . . . .
C1 C -0.0925(3) 0.44636(10) 0.18583(13) 0.0181(5) Uani 1 1 d . . . . .
C2 C -0.2260(3) 0.43029(10) 0.19242(14) 0.0211(5) Uani 1 1 d . . . . .
H2 H -0.265302 0.398153 0.170776 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2996(3) 0.46221(11) 0.23111(15) 0.0237(5) Uani 1 1 d . . . . .
H3 H -0.389826 0.451389 0.236259 0.028 Uiso 1 1 calc R U . . .
C4 C -0.2450(3) 0.50974(11) 0.26272(15) 0.0242(5) Uani 1 1 d . . . . .
H4 H -0.297875 0.531970 0.287659 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1095(3) 0.52385(10) 0.25665(14) 0.0199(5) Uani 1 1 d . . . . .
C6 C -0.0324(3) 0.57340(10) 0.27876(14) 0.0205(5) Uani 1 1 d . . . . .
C7 C -0.0423(3) 0.61527(10) 0.32652(14) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.0601(3) 0.65275(10) 0.31621(14) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.079041 0.685848 0.340604 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1279(3) 0.63311(10) 0.26471(14) 0.0194(5) Uani 1 1 d . . . . .
C10 C -0.1356(3) 0.62174(11) 0.38121(15) 0.0253(6) Uani 1 1 d . . . . .
C11 C -0.1399(3) 0.57031(11) 0.42470(16) 0.0309(6) Uani 1 1 d . . . . .
H11a H -0.046478 0.562208 0.451368 0.046 Uiso 1 1 calc R U . . .
H11b H -0.172922 0.540580 0.392434 0.046 Uiso 1 1 calc R U . . .
H11c H -0.202920 0.575326 0.458052 0.046 Uiso 1 1 calc R U . . .
C12 C -0.2830(3) 0.63858(13) 0.34437(17) 0.0339(7) Uani 1 1 d . . . . .
H12a H -0.323265 0.610865 0.310310 0.051 Uiso 1 1 calc R U . . .
H12b H -0.278519 0.672465 0.319114 0.051 Uiso 1 1 calc R U . . .
H12c H -0.340945 0.643120 0.380247 0.051 Uiso 1 1 calc R U . . .
C13 C -0.0790(4) 0.66627(12) 0.43455(16) 0.0362(7) Uani 1 1 d . . . . .
H13a H -0.136486 0.668724 0.470953 0.054 Uiso 1 1 calc R U . . .
H13b H -0.081453 0.700507 0.409335 0.054 Uiso 1 1 calc R U . . .
H13c H 0.016854 0.657956 0.457340 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2399(3) 0.65997(10) 0.23198(15) 0.0221(5) Uani 1 1 d . . . . .
C15 C 0.3668(4) 0.62468(16) 0.2389(3) 0.0605(12) Uani 1 1 d . . . . .
H15a H 0.391988 0.611284 0.287838 0.091 Uiso 1 1 calc R U . . .
H15b H 0.444157 0.645467 0.227379 0.091 Uiso 1 1 calc R U . . .
H15c H 0.346573 0.594408 0.205936 0.091 Uiso 1 1 calc R U . . .
C16 C 0.2838(6) 0.71224(18) 0.2705(3) 0.0788(17) Uani 1 1 d . . . . .
H16a H 0.203436 0.736140 0.265971 0.118 Uiso 1 1 calc R U . . .
H16b H 0.355964 0.729314 0.249298 0.118 Uiso 1 1 calc R U . . .
H16c H 0.320270 0.704962 0.320966 0.118 Uiso 1 1 calc R U . . .
C17 C 0.1841(4) 0.6723(2) 0.1543(2) 0.0604(12) Uani 1 1 d . . . . .
H17a H 0.142775 0.639925 0.130136 0.091 Uiso 1 1 calc R U . . .
H17b H 0.260054 0.684644 0.131883 0.091 Uiso 1 1 calc R U . . .
H17c H 0.113298 0.700359 0.150607 0.091 Uiso 1 1 calc R U . . .
C18 C -0.0035(3) 0.42511(10) 0.13879(13) 0.0175(5) Uani 1 1 d . . . . .
C19 C -0.0047(3) 0.38004(10) 0.09483(13) 0.0192(5) Uani 1 1 d . . . . .
C20 C 0.0955(3) 0.39073(11) 0.05253(14) 0.0233(5) Uani 1 1 d . . . . .
H20 H 0.117940 0.368052 0.016558 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1553(3) 0.44016(10) 0.07276(14) 0.0215(5) Uani 1 1 d . . . . .
C22 C -0.0889(3) 0.32839(10) 0.09091(14) 0.0222(5) Uani 1 1 d . . . . .
C23 C -0.0219(3) 0.28472(11) 0.05219(17) 0.0332(7) Uani 1 1 d . . . . .
H23a H 0.074823 0.279618 0.076215 0.050 Uiso 1 1 calc R U . . .
H23b H -0.024897 0.295628 0.002722 0.050 Uiso 1 1 calc R U . . .
H23c H -0.072940 0.251085 0.052943 0.050 Uiso 1 1 calc R U . . .
C24 C -0.2371(3) 0.33694(13) 0.04862(16) 0.0312(6) Uani 1 1 d . . . . .
H24a H -0.290783 0.303929 0.049204 0.047 Uiso 1 1 calc R U . . .
H24b H -0.233582 0.346376 -0.000703 0.047 Uiso 1 1 calc R U . . .
H24c H -0.281517 0.365976 0.070382 0.047 Uiso 1 1 calc R U . . .
C25 C -0.0898(3) 0.30717(11) 0.16623(15) 0.0258(6) Uani 1 1 d . . . . .
H25a H -0.145741 0.274472 0.162986 0.039 Uiso 1 1 calc R U . . .
H25b H -0.129573 0.334304 0.193336 0.039 Uiso 1 1 calc R U . . .
H25c H 0.005520 0.299222 0.190375 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2637(3) 0.46967(11) 0.04050(15) 0.0261(6) Uani 1 1 d . U . . .
C27 C 0.2156(10) 0.4734(5) -0.0379(5) 0.069(3) Uani 0.666(11) 1 d . U P A 1
H27a H 0.197087 0.437403 -0.057818 0.103 Uiso 0.666(11) 1 calc R U P A 1
H27b H 0.287570 0.490531 -0.059165 0.103 Uiso 0.666(11) 1 calc R U P A 1
H27c H 0.130337 0.494762 -0.048457 0.103 Uiso 0.666(11) 1 calc R U P A 1
C28 C 0.4042(5) 0.4381(2) 0.0559(4) 0.0348(13) Uani 0.666(11) 1 d . U P A 1
H28a H 0.435992 0.434312 0.107437 0.052 Uiso 0.666(11) 1 calc R U P A 1
H28b H 0.474053 0.457622 0.035737 0.052 Uiso 0.666(11) 1 calc R U P A 1
H28c H 0.390449 0.402503 0.034017 0.052 Uiso 0.666(11) 1 calc R U P A 1
C29 C 0.2986(10) 0.5240(2) 0.0753(6) 0.067(3) Uani 0.666(11) 1 d . U P A 1
H29a H 0.215608 0.546692 0.066661 0.100 Uiso 0.666(11) 1 calc R U P A 1
H29b H 0.371862 0.541019 0.054861 0.100 Uiso 0.666(11) 1 calc R U P A 1
H29c H 0.330791 0.519307 0.126672 0.100 Uiso 0.666(11) 1 calc R U P A 1
C27A C 0.255(2) 0.4515(8) -0.0375(10) 0.064(5) Uani 0.334(11) 1 d . U P A 2
H27Aa H 0.281564 0.413731 -0.038282 0.095 Uiso 0.334(11) 1 calc R U P A 2
H27Ab H 0.317155 0.473282 -0.059791 0.095 Uiso 0.334(11) 1 calc R U P A 2
H27Ac H 0.159079 0.455793 -0.063776 0.095 Uiso 0.334(11) 1 calc R U P A 2
C28A C 0.3992(12) 0.4660(8) 0.0856(9) 0.056(4) Uani 0.334(11) 1 d . U P A 2
H28Aa H 0.395003 0.479507 0.133209 0.084 Uiso 0.334(11) 1 calc R U P A 2
H28Ab H 0.465387 0.487440 0.065199 0.084 Uiso 0.334(11) 1 calc R U P A 2
H28Ac H 0.429442 0.428539 0.089052 0.084 Uiso 0.334(11) 1 calc R U P A 2
C29A C 0.2198(15) 0.5303(4) 0.0315(9) 0.046(3) Uani 0.334(11) 1 d . U P A 2
H29Aa H 0.127932 0.533002 0.000579 0.068 Uiso 0.334(11) 1 calc R U P A 2
H29Ab H 0.287631 0.549925 0.010059 0.068 Uiso 0.334(11) 1 calc R U P A 2
H29Ac H 0.216350 0.545607 0.078268 0.068 Uiso 0.334(11) 1 calc R U P A 2
C30 C 0.4146(3) 0.37295(10) 0.27657(14) 0.0208(5) Uani 1 1 d . . . . .
C31 C 0.3348(3) 0.36286(11) 0.20913(15) 0.0249(5) Uani 1 1 d . . . . .
H31 H 0.246656 0.379417 0.194931 0.030 Uiso 1 1 calc R U . . .
C32 C 0.3847(3) 0.32855(11) 0.16299(16) 0.0294(6) Uani 1 1 d . . . . .
H32 H 0.330858 0.321723 0.116982 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5133(3) 0.30412(11) 0.18395(17) 0.0297(6) Uani 1 1 d . . . . .
H33 H 0.547378 0.280838 0.152034 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5917(3) 0.31346(11) 0.25067(17) 0.0300(6) Uani 1 1 d . . . . .
H34 H 0.679188 0.296415 0.264801 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5428(3) 0.34786(11) 0.29749(16) 0.0264(6) Uani 1 1 d . . . . .
H35 H 0.596769 0.354216 0.343595 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4757(3) 0.41987(11) 0.41772(14) 0.0222(5) Uani 1 1 d . . . . .
C37 C 0.5793(3) 0.45822(12) 0.43391(15) 0.0294(6) Uani 1 1 d . . . . .
H37 H 0.583149 0.487131 0.402107 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6775(3) 0.45426(13) 0.49689(16) 0.0338(7) Uani 1 1 d . . . . .
H38 H 0.747908 0.480683 0.507978 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6734(3) 0.41223(14) 0.54340(16) 0.0331(7) Uani 1 1 d . . . . .
H39 H 0.739880 0.409949 0.586573 0.040 Uiso 1 1 calc R U . . .
C40 C 0.5706(4) 0.37316(15) 0.52635(18) 0.0432(8) Uani 1 1 d . . . . .
H40 H 0.568691 0.343693 0.557530 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4716(3) 0.37706(14) 0.46441(17) 0.0380(7) Uani 1 1 d . . . . .
H41 H 0.400921 0.350717 0.453556 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1883(3) 0.39865(11) 0.34835(14) 0.0212(5) Uani 1 1 d . . . . .
C43 C 0.1572(3) 0.34403(11) 0.34459(15) 0.0270(6) Uani 1 1 d . . . . .
H43 H 0.221159 0.319147 0.331726 0.032 Uiso 1 1 calc R U . . .
C44 C 0.0323(3) 0.32637(13) 0.35976(16) 0.0320(6) Uani 1 1 d . . . . .
H44 H 0.010538 0.289283 0.357396 0.038 Uiso 1 1 calc R U . . .
C45 C -0.0606(3) 0.36269(14) 0.37831(16) 0.0331(7) Uani 1 1 d . . . . .
H45 H -0.145845 0.350409 0.388869 0.040 Uiso 1 1 calc R U . . .
C46 C -0.0304(3) 0.41683(13) 0.38164(16) 0.0319(6) Uani 1 1 d . . . . .
H46 H -0.095122 0.441533 0.394187 0.038 Uiso 1 1 calc R U . . .
C47 C 0.0941(3) 0.43511(12) 0.36671(14) 0.0253(6) Uani 1 1 d . . . . .
H47 H 0.114953 0.472278 0.369003 0.030 Uiso 1 1 calc R U . . .
C48 C 0.7850(2) 0.24246(8) 0.45489(11) 0.0448(8) Uani 1 1 d G U . . .
H48 H 0.771695 0.271185 0.485382 0.054 Uiso 0.5 1 calc R U P B 2
C49 C 0.67940(18) 0.22748(10) 0.39914(12) 0.0461(8) Uani 1 1 d G U . D .
H49 H 0.593274 0.245988 0.391274 0.055 Uiso 1 1 calc R U . . .
C50 C 0.69962(19) 0.18539(10) 0.35480(11) 0.0506(9) Uani 1 1 d G U . D .
H50 H 0.626729 0.175438 0.316714 0.061 Uiso 1 1 calc R U . . .
C51 C 0.8242(2) 0.15763(9) 0.36510(12) 0.0504(8) Uani 1 1 d G U . D .
H51 H 0.837410 0.128808 0.334730 0.060 Uiso 0.5 1 calc R U P C 1
C52 C 0.92940(18) 0.17318(9) 0.42116(13) 0.0465(8) Uani 1 1 d G U . D .
H52 H 1.015654 0.154761 0.429016 0.056 Uiso 1 1 calc R U . . .
C53 C 0.91032(19) 0.21511(10) 0.46573(11) 0.0470(8) Uani 1 1 d G U . D .
H53 H 0.983209 0.225147 0.503769 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7675(4) 0.28676(12) 0.50529(18) 0.113(3) Uani 0.5 1 d G U P D 1
H54a H 0.853557 0.291060 0.540625 0.169 Uiso 0.5 1 calc R U P D 1
H54b H 0.746324 0.320195 0.478607 0.169 Uiso 0.5 1 calc R U P D 1
H54c H 0.691265 0.277975 0.529563 0.169 Uiso 0.5 1 calc R U P D 1
C54' C 0.8441(4) 0.11143(13) 0.31810(19) 0.125(4) Uani 0.5 1 d G U P D 2
H54a' H 0.937812 0.096866 0.333206 0.187 Uiso 0.5 1 calc R U P D 2
H54b' H 0.775596 0.083553 0.321755 0.187 Uiso 0.5 1 calc R U P D 2
H54c' H 0.831720 0.123677 0.268613 0.187 Uiso 0.5 1 calc R U P D 2


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 S1 2.4734(7) . ?
Fe1 N1 2.033(2) . ?
Fe1 N2 2.006(2) . ?
Fe1 N3 2.020(2) . ?
S1 P1 2.0367(8) . ?
P1 C30 1.805(3) . ?
P1 C36 1.817(3) . ?
P1 C42 1.809(3) . ?
N1 C1 1.347(3) . ?
N1 C5 1.351(3) . ?
N2 C18 1.403(3) . ?
N2 C21 1.358(3) . ?
N3 C6 1.402(3) . ?
N3 C9 1.361(3) . ?
C1 C2 1.401(3) . ?
C1 C18 1.471(3) . ?
C2 C3 1.383(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.470(3) . ?
C6 C7 1.405(4) . ?
C7 C8 1.416(4) . ?
C7 C10 1.527(4) . ?
C8 C9 1.382(4) . ?
C9 C14 1.524(4) . ?
C10 C11 1.536(4) . ?
C10 C12 1.541(4) . ?
C10 C13 1.539(4) . ?
C14 C15 1.511(4) . ?
C14 C16 1.520(4) . ?
C14 C17 1.512(5) . ?
C18 C19 1.404(3) . ?
C19 C20 1.416(4) . ?
C19 C22 1.527(3) . ?
C20 C21 1.390(4) . ?
C21 C26 1.521(4) . ?
C22 C23 1.537(4) . ?
C22 C24 1.536(4) . ?
C22 C25 1.537(4) . ?
C26 C27 1.486(8) . ?
C26 C28 1.567(6) . ?
C26 C29 1.521(7) . ?
C26 C27A 1.546(15) . ?
C26 C28A 1.442(12) . ?
C26 C29A 1.575(11) . ?
C30 C31 1.396(4) . ?
C30 C35 1.394(4) . ?
C31 C32 1.387(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.376(5) . ?
C34 C35 1.392(4) . ?
C36 C37 1.388(4) . ?
C36 C41 1.399(4) . ?
C37 C38 1.393(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.397(5) . ?
C40 C41 1.382(5) . ?
C42 C43 1.397(4) . ?
C42 C47 1.391(4) . ?
C43 C44 1.386(4) . ?
C44 C45 1.381(5) . ?
C45 C46 1.383(5) . ?
C46 C47 1.386(4) . ?
C48 C49 1.3869 . ?
C48 C53 1.3873 . ?
C48 C54 1.4998 . ?
C49 C50 1.3895 . ?
C50 C51 1.3867 . ?
C51 C52 1.3921 . ?
C51 C54' 1.4991 . ?
C52 C53 1.3863 . ?

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 Fe1 S1 116.00(6) . . ?
N2 Fe1 S1 114.10(6) . . ?
N2 Fe1 N1 79.05(8) . . ?
N2 Fe1 N3 144.19(9) . . ?
N3 Fe1 S1 101.01(6) . . ?
N3 Fe1 N1 79.50(8) . . ?
P1 S1 Fe1 113.77(3) . . ?
C30 P1 S1 112.47(9) . . ?
C30 P1 C36 106.27(12) . . ?
C30 P1 C42 106.89(12) . . ?
C36 P1 S1 108.54(9) . . ?
C42 P1 S1 114.73(9) . . ?
C42 P1 C36 107.52(12) . . ?
C1 N1 Fe1 117.19(17) . . ?
C1 N1 C5 124.5(2) . . ?
C5 N1 Fe1 117.01(17) . . ?
C18 N2 Fe1 113.48(16) . . ?
C21 N2 Fe1 137.55(18) . . ?
C21 N2 C18 107.2(2) . . ?
C6 N3 Fe1 112.31(16) . . ?
C9 N3 Fe1 136.12(18) . . ?
C9 N3 C6 107.1(2) . . ?
N1 C1 C2 118.3(2) . . ?
N1 C1 C18 112.3(2) . . ?
C2 C1 C18 129.1(2) . . ?
C3 C2 C1 118.6(2) . . ?
C2 C3 C4 121.8(2) . . ?
C3 C4 C5 118.0(2) . . ?
N1 C5 C4 118.5(2) . . ?
N1 C5 C6 112.0(2) . . ?
C4 C5 C6 129.2(2) . . ?
N3 C6 C5 114.6(2) . . ?
N3 C6 C7 109.5(2) . . ?
C7 C6 C5 135.8(2) . . ?
C6 C7 C8 105.1(2) . . ?
C6 C7 C10 130.6(2) . . ?
C8 C7 C10 124.2(2) . . ?
C9 C8 C7 108.6(2) . . ?
N3 C9 C8 109.7(2) . . ?
N3 C9 C14 121.7(2) . . ?
C8 C9 C14 128.6(2) . . ?
C7 C10 C11 111.5(2) . . ?
C7 C10 C12 110.5(2) . . ?
C7 C10 C13 110.1(2) . . ?
C11 C10 C12 110.7(2) . . ?
C11 C10 C13 106.9(2) . . ?
C13 C10 C12 107.0(2) . . ?
C15 C14 C9 110.9(2) . . ?
C15 C14 C16 107.9(3) . . ?
C15 C14 C17 109.9(3) . . ?
C16 C14 C9 109.8(3) . . ?
C17 C14 C9 110.0(2) . . ?
C17 C14 C16 108.4(3) . . ?
N2 C18 C1 113.8(2) . . ?
N2 C18 C19 109.4(2) . . ?
C19 C18 C1 136.0(2) . . ?
C18 C19 C20 105.4(2) . . ?
C18 C19 C22 130.4(2) . . ?
C20 C19 C22 124.2(2) . . ?
C21 C20 C19 108.1(2) . . ?
N2 C21 C20 109.8(2) . . ?
N2 C21 C26 122.6(2) . . ?
C20 C21 C26 127.5(2) . . ?
C19 C22 C23 110.2(2) . . ?
C19 C22 C24 110.9(2) . . ?
C19 C22 C25 110.3(2) . . ?
C23 C22 C25 106.8(2) . . ?
C24 C22 C23 107.2(2) . . ?
C24 C22 C25 111.4(2) . . ?
C21 C26 C28 109.9(3) . . ?
C21 C26 C27A 109.6(7) . . ?
C21 C26 C29A 108.2(4) . . ?
C27 C26 C21 109.3(4) . . ?
C27 C26 C28 108.4(5) . . ?
C27 C26 C29 112.7(6) . . ?
C29 C26 C21 111.8(3) . . ?
C29 C26 C28 104.6(5) . . ?
C27A C26 C29A 102.4(10) . . ?
C28A C26 C21 111.3(5) . . ?
C28A C26 C27A 115.6(10) . . ?
C28A C26 C29A 109.2(9) . . ?
C31 C30 P1 119.0(2) . . ?
C35 C30 P1 121.1(2) . . ?
C35 C30 C31 119.8(2) . . ?
C32 C31 C30 119.7(3) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 120.4(3) . . ?
C33 C34 C35 120.1(3) . . ?
C34 C35 C30 119.9(3) . . ?
C37 C36 P1 120.3(2) . . ?
C37 C36 C41 119.7(3) . . ?
C41 C36 P1 119.7(2) . . ?
C36 C37 C38 119.9(3) . . ?
C39 C38 C37 120.6(3) . . ?
C38 C39 C40 119.4(3) . . ?
C41 C40 C39 120.4(3) . . ?
C40 C41 C36 119.9(3) . . ?
C43 C42 P1 120.1(2) . . ?
C47 C42 P1 119.7(2) . . ?
C47 C42 C43 120.2(3) . . ?
C44 C43 C42 119.6(3) . . ?
C45 C44 C43 120.0(3) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 C47 120.2(3) . . ?
C46 C47 C42 119.5(3) . . ?
C49 C48 C53 119.4 . . ?
C49 C48 C54 122.1 . . ?
C53 C48 C54 118.5 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 121.2 . . ?
C50 C51 C52 118.2 . . ?
C50 C51 C54' 120.9 . . ?
C52 C51 C54' 120.9 . . ?
C53 C52 C51 121.1 . . ?
C52 C53 C48 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.875
_oxdiff_exptl_absorpt_empirical_full_min 0.462

# start Validation Reply Form
_vrf_PLAT230_9799                
;
PROBLEM: Hirshfeld Test Diff for    S1       --P1       .       15.8 s.u.  
RESPONSE: No compositional disorder or otherwise could be modeled to remove
this alert. Other data supports this structure model.
;
_vrf_PLAT934_9799                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: Omitting does not significantly reduce R factor.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_9707i_2-O
_database_code_depnum_ccdc_archive 'CCDC 2242664'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C58 H82 Fe2 K2 N6 O, 2.5(C7 H8), 0.5(C5 H12)'
_chemical_formula_sum            'C78 H108 Fe2 K2 N6 O'
_chemical_formula_weight         1335.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.3804(2)
_cell_length_b                   13.85310(10)
_cell_length_c                   23.00070(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.8250(10)
_cell_angle_gamma                90
_cell_volume                     7361.53(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80457
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.8260
_cell_measurement_theta_min      1.9370
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            131883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.870
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  91.00   0.50   15.00    --   20.19  33.00  17.00  202
  2  ω     -8.00  95.00   0.50   15.00    --   20.19  45.00-120.00  206
  3  ω     -3.00  54.00   0.50   15.00    --   20.19 -80.00 -67.61  114
  4  ω    -17.00  55.00   0.50   15.00    --   20.19 -80.00 -35.94  144
  5  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00 -43.30   76
  6  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00 -97.47   76
  7  ω    -24.00  15.00   0.50   15.00    --  -19.56 -78.00-144.02   78
  8  ω    -23.00  15.00   0.50   15.00    --  -19.56 -79.00-157.83   76
  9  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -84.65  154
 10  ω    -23.00  15.00   0.50   15.00    --  -19.56 -79.00   7.54   76
 11  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  73.99   76
 12  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00 100.07   76
 13  ω    -25.00  15.00   0.50   15.00    --  -19.56 -77.00 150.00   80
 14  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00 137.60   76
 15  ω    -25.00  15.00   0.50   15.00    --  -19.56 -77.00  90.00   80
 16  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  46.81   76
 17  ω    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  -9.87   76
 18  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -60.27  154
 19  ω    -23.00  55.00   0.50   15.00    --   20.19 -79.00  87.92  156
 20  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00 148.17  154
 21  ω    -22.00  55.00   0.50   15.00    --   20.19 -80.00  65.10  154
 22  ω     -8.00  95.00   0.50   15.00    --   20.19  45.00  60.00  206
 23  ω     -8.00  95.00   0.50   15.00    --   20.19  45.00 150.00  206
 24  ω    -15.00  22.00   0.50   15.00    --   20.19  80.00  71.43   74
 25  ω    -11.00  48.00   0.50   15.00    --   20.19  61.00  60.00  118
 26  ω    -11.00  48.00   0.50   15.00    --   20.19  61.00 -60.00  118
 27  ω    -11.00  48.00   0.50   15.00    --   20.19  61.00-180.00  118
 28  ω    -14.00  25.00   0.50   15.00    --   20.19  77.00 -60.00   78
 29  ω    -49.00  57.00   0.50   15.00    --  -19.56  33.00  17.00  212
 30  ω    -48.00  12.00   0.50   15.00    --  -19.56 -61.00 -90.00  120
 31  ω    -57.00  17.00   0.50   15.00    --   20.19 -33.00-140.00  148
 32  ω    -51.00  48.00   0.50   15.00    --  -19.56  61.00-150.00  198
 33  ω    -55.00  22.00   0.50   15.00    --  -19.56  80.00 -81.80  154
 34  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00   0.00  142
 35  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00  30.00  142
 36  ω    -53.00  58.00   0.50   15.00    --  -19.56  30.00 150.00  222
 37  ω    -55.00  22.00   0.50   15.00    --  -19.56  80.00 148.74  154
 38  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00  60.00  142
 39  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00 150.00  142
 40  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00  60.00  132
 41  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00  90.00  132
 42  ω    -63.00   3.00   0.50   15.00    --   20.19 -15.00 -60.00  132
 43  ω    -57.00  14.00   0.50   15.00    --   20.19 -30.00-180.00  142
 44  ω    -96.00   9.00   0.50   15.00    --  -19.56 -33.00-140.00  210
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0194981000
_diffrn_orient_matrix_UB_12      -0.0363170000
_diffrn_orient_matrix_UB_13      -0.0063332000
_diffrn_orient_matrix_UB_21      0.0237097500
_diffrn_orient_matrix_UB_22      0.0296959500
_diffrn_orient_matrix_UB_23      0.0116875000
_diffrn_orient_matrix_UB_31      -0.0002196500
_diffrn_orient_matrix_UB_32      -0.0204337500
_diffrn_orient_matrix_UB_33      0.0282518000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                7691
_reflns_number_total             8435
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.040
_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)+(0.0559P)²+11.6443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1067
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.57786(2) 0.87232(2) 0.74399(2) 0.01546(7) Uani 1 1 d . . . . .
K1 K 0.47564(2) 0.82745(3) 0.62952(2) 0.02327(9) Uani 1 1 d . . . . .
O1 O 0.500000 0.88144(11) 0.750000 0.0192(3) Uani 1 2 d S T P . .
N1 N 0.61103(6) 0.73357(10) 0.74053(6) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.63260(6) 0.85701(10) 0.82534(6) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.59677(6) 0.86209(10) 0.65865(6) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.63575(7) 0.69319(12) 0.79184(7) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.66297(9) 0.60367(14) 0.79066(8) 0.0309(4) Uani 1 1 d . . . . .
H2 H 0.679445 0.572692 0.826154 0.037 Uiso 1 1 calc R U . . .
C3 C 0.66545(11) 0.56099(14) 0.73670(9) 0.0390(5) Uani 1 1 d . . . . .
H3 H 0.682671 0.499087 0.735328 0.047 Uiso 1 1 calc R U . . .
C4 C 0.64328(10) 0.60693(14) 0.68475(9) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.645963 0.577779 0.647881 0.040 Uiso 1 1 calc R U . . .
C5 C 0.61681(8) 0.69707(12) 0.68740(7) 0.0216(3) Uani 1 1 d . . . . .
C6 C 0.59959(7) 0.76641(11) 0.63949(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.59023(7) 0.76319(12) 0.57744(7) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.58204(8) 0.86052(12) 0.55959(7) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.579025 0.884514 0.518230 0.026 Uiso 1 1 calc R U . . .
C9 C 0.58738(7) 0.91848(12) 0.60978(7) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.59262(8) 0.67872(13) 0.53557(8) 0.0250(4) Uani 1 1 d . . . . .
C11 C 0.55700(9) 0.59264(14) 0.55154(9) 0.0324(4) Uani 1 1 d . . . . .
H11A H 0.567915 0.577468 0.593389 0.049 Uiso 1 1 calc R U . . .
H11B H 0.564544 0.536550 0.527884 0.049 Uiso 1 1 calc R U . . .
H11C H 0.515728 0.608803 0.543573 0.049 Uiso 1 1 calc R U . . .
C12 C 0.65636(9) 0.65128(15) 0.53468(9) 0.0320(4) Uani 1 1 d . . . . .
H12A H 0.676614 0.705934 0.520005 0.048 Uiso 1 1 calc R U . . .
H12B H 0.658127 0.595453 0.508852 0.048 Uiso 1 1 calc R U . . .
H12C H 0.674882 0.635018 0.574631 0.048 Uiso 1 1 calc R U . . .
C13 C 0.56683(10) 0.70806(15) 0.47241(8) 0.0368(5) Uani 1 1 d . . . . .
H13A H 0.527244 0.731699 0.471829 0.055 Uiso 1 1 calc R U . . .
H13B H 0.566306 0.651953 0.446383 0.055 Uiso 1 1 calc R U . . .
H13C H 0.590541 0.759217 0.458810 0.055 Uiso 1 1 calc R U . . .
C14 C 0.59145(7) 1.02782(12) 0.61290(7) 0.0206(3) Uani 1 1 d . . . . .
C15 C 0.57747(8) 1.06636(12) 0.67174(8) 0.0254(4) Uani 1 1 d . . . . .
H15A H 0.538494 1.045640 0.676937 0.038 Uiso 1 1 calc R U . . .
H15B H 0.579280 1.137034 0.671787 0.038 Uiso 1 1 calc R U . . .
H15C H 0.605702 1.040992 0.704025 0.038 Uiso 1 1 calc R U . . .
C16 C 0.55008(9) 1.07362(14) 0.56223(8) 0.0300(4) Uani 1 1 d . . . . .
H16A H 0.559512 1.050283 0.524617 0.045 Uiso 1 1 calc R U . . .
H16B H 0.554126 1.144013 0.564087 0.045 Uiso 1 1 calc R U . . .
H16C H 0.510149 1.055851 0.565614 0.045 Uiso 1 1 calc R U . . .
C17 C 0.65374(8) 1.05730(14) 0.60669(9) 0.0294(4) Uani 1 1 d . . . . .
H17A H 0.680600 1.031840 0.640071 0.044 Uiso 1 1 calc R U . . .
H17B H 0.656592 1.127865 0.606085 0.044 Uiso 1 1 calc R U . . .
H17C H 0.663654 1.030974 0.569967 0.044 Uiso 1 1 calc R U . . .
C18 C 0.63662(7) 0.75959(12) 0.84182(7) 0.0190(3) Uani 1 1 d . . . . .
C19 C 0.64789(7) 0.75119(12) 0.90342(7) 0.0198(3) Uani 1 1 d . . . . .
C20 C 0.65343(7) 0.84776(12) 0.92434(7) 0.0211(3) Uani 1 1 d . . . . .
H20 H 0.668228 0.867463 0.965744 0.025 Uiso 1 1 calc R U . . .
C21 C 0.64494(7) 0.90952(12) 0.87584(7) 0.0189(3) Uani 1 1 d . . . . .
C22 C 0.65167(8) 0.66150(13) 0.94235(8) 0.0234(3) Uani 1 1 d . . . . .
C23 C 0.63856(11) 0.68819(15) 1.00383(9) 0.0388(5) Uani 1 1 d . . . . .
H23A H 0.667755 0.733900 1.022435 0.058 Uiso 1 1 calc R U . . .
H23B H 0.639431 0.629786 1.027989 0.058 Uiso 1 1 calc R U . . .
H23C H 0.600141 0.717900 1.000251 0.058 Uiso 1 1 calc R U . . .
C24 C 0.71283(9) 0.61825(14) 0.94988(10) 0.0333(4) Uani 1 1 d . . . . .
H24A H 0.722528 0.601114 0.911217 0.050 Uiso 1 1 calc R U . . .
H24B H 0.714251 0.560279 0.974479 0.050 Uiso 1 1 calc R U . . .
H24C H 0.740746 0.665751 0.968745 0.050 Uiso 1 1 calc R U . . .
C25 C 0.60669(8) 0.58551(13) 0.91676(9) 0.0289(4) Uani 1 1 d . . . . .
H25A H 0.567833 0.613697 0.912607 0.043 Uiso 1 1 calc R U . . .
H25B H 0.608869 0.529793 0.943260 0.043 Uiso 1 1 calc R U . . .
H25C H 0.614744 0.564663 0.878107 0.043 Uiso 1 1 calc R U . . .
C26 C 0.65194(7) 1.01858(12) 0.87375(7) 0.0211(3) Uani 1 1 d . . . . .
C27 C 0.59381(8) 1.06731(13) 0.85093(9) 0.0282(4) Uani 1 1 d . . . . .
H27A H 0.577685 1.039666 0.812697 0.042 Uiso 1 1 calc R U . . .
H27B H 0.599827 1.136786 0.846560 0.042 Uiso 1 1 calc R U . . .
H27C H 0.566844 1.056584 0.878967 0.042 Uiso 1 1 calc R U . . .
C28 C 0.67472(9) 1.05780(14) 0.93522(8) 0.0298(4) Uani 1 1 d . . . . .
H28A H 0.647119 1.042581 0.961937 0.045 Uiso 1 1 calc R U . . .
H28B H 0.679454 1.127946 0.933177 0.045 Uiso 1 1 calc R U . . .
H28C H 0.712168 1.027950 0.949855 0.045 Uiso 1 1 calc R U . . .
C29 C 0.69584(8) 1.04359(13) 0.83277(9) 0.0292(4) Uani 1 1 d . . . . .
H29A H 0.733373 1.014584 0.848048 0.044 Uiso 1 1 calc R U . . .
H29B H 0.700036 1.113851 0.830801 0.044 Uiso 1 1 calc R U . . .
H29C H 0.682127 1.018289 0.793298 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7033(3) 1.2950(4) 0.6918(2) 0.0561(13) Uani 0.75 1 d . U P A 1
H30D H 0.733450 1.333747 0.677721 0.084 Uiso 0.75 1 calc R U P A 1
H30E H 0.665409 1.312605 0.669914 0.084 Uiso 0.75 1 calc R U P A 1
H30F H 0.710661 1.226383 0.685810 0.084 Uiso 0.75 1 calc R U P A 1
C31 C 0.70382(16) 1.3146(2) 0.75850(17) 0.0388(7) Uani 0.75 1 d . U P A 1
C32 C 0.75543(13) 1.3255(2) 0.79167(15) 0.0395(6) Uani 0.75 1 d . U P A 1
H32 H 0.789795 1.324373 0.774354 0.047 Uiso 0.75 1 calc R U P A 1
C33 C 0.75822(16) 1.3386(2) 0.85235(16) 0.0431(7) Uani 0.75 1 d . U P A 1
H33 H 0.795217 1.342868 0.875965 0.052 Uiso 0.75 1 calc R U P A 1
C34 C 0.7112(2) 1.3454(5) 0.8786(3) 0.0466(10) Uani 0.75 1 d . U P A 1
H34 H 0.713777 1.357024 0.919641 0.056 Uiso 0.75 1 calc R U P A 1
C35 C 0.65567(15) 1.3339(2) 0.84074(18) 0.0496(7) Uani 0.75 1 d . U P A 1
H35 H 0.620956 1.337095 0.857369 0.060 Uiso 0.75 1 calc R U P A 1
C36 C 0.65274(14) 1.3186(2) 0.78187(18) 0.0475(7) Uani 0.75 1 d . U P A 1
H36 H 0.616433 1.310815 0.757391 0.057 Uiso 0.75 1 calc R U P A 1
C30* C 0.7056(9) 1.3161(12) 0.6758(8) 0.048(3) Uani 0.25 1 d . U P B 2
H30A H 0.725235 1.282251 0.647046 0.073 Uiso 0.25 1 calc R U P B 2
H30B H 0.701881 1.384635 0.665498 0.073 Uiso 0.25 1 calc R U P B 2
H30C H 0.667100 1.288134 0.675643 0.073 Uiso 0.25 1 calc R U P B 2
C31* C 0.7399(4) 1.3057(6) 0.7351(4) 0.0396(12) Uani 0.25 1 d . U P B 2
H31A H 0.754141 1.238464 0.740146 0.047 Uiso 0.25 1 calc R U P B 2
H31B H 0.774045 1.348707 0.738171 0.047 Uiso 0.25 1 calc R U P B 2
C32* C 0.7081(6) 1.3282(9) 0.7812(5) 0.0410(11) Uani 0.25 1 d . U P B 2
H32A H 0.691021 1.393090 0.772971 0.049 Uiso 0.25 1 calc R U P B 2
H32B H 0.675420 1.282028 0.778454 0.049 Uiso 0.25 1 calc R U P B 2
C33* C 0.7328(5) 1.3280(8) 0.8335(5) 0.0447(11) Uani 0.25 1 d . U P B 2
H33A H 0.762443 1.379602 0.838611 0.054 Uiso 0.25 1 calc R U P B 2
H33B H 0.752899 1.265549 0.841918 0.054 Uiso 0.25 1 calc R U P B 2
C34* C 0.6942(7) 1.3425(16) 0.8750(10) 0.043(2) Uani 0.25 1 d . U P B 2
H34A H 0.676765 1.406857 0.869378 0.064 Uiso 0.25 1 calc R U P B 2
H34B H 0.715559 1.337222 0.914970 0.064 Uiso 0.25 1 calc R U P B 2
H34C H 0.663633 1.293469 0.869108 0.064 Uiso 0.25 1 calc R U P B 2
C37 C 0.500000 0.5601(3) 0.750000 0.0729(13) Uani 1 2 d S T P . .
H37A H 0.537398 0.583678 0.741602 0.109 Uiso 0.5 1 calc R U P . .
H37B H 0.493570 0.583678 0.788645 0.109 Uiso 0.5 1 calc R U P . .
H37C H 0.469032 0.583678 0.719753 0.109 Uiso 0.5 1 calc R U P . .
C38 C 0.500000 0.4544(3) 0.750000 0.0523(9) Uani 1 2 d S T P . .
C39 C 0.50001(14) 0.4018(2) 0.69823(15) 0.0642(8) Uani 1 1 d . . . . .
H39 H 0.500994 0.435778 0.662529 0.077 Uiso 1 1 calc R U . . .
C40 C 0.49864(16) 0.3021(2) 0.69698(15) 0.0683(8) Uani 1 1 d . . . . .
H40 H 0.496796 0.268762 0.660648 0.082 Uiso 1 1 calc R U . . .
C41 C 0.500000 0.2499(3) 0.750000 0.0690(12) Uani 1 2 d S T P . .
H41 H 0.500001 0.181278 0.750001 0.083 Uiso 1 2 calc R U P . .


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 K1 3.3958(4) 2_656 ?
Fe1 K1 3.3317(4) . ?
Fe1 O1 1.8510(2) . ?
Fe1 N1 2.0788(14) . ?
Fe1 N2 2.1093(14) . ?
Fe1 N3 2.0819(14) . ?
K1 O1 2.8422(6) . ?
K1 N2 2.9077(14) 2_656 ?
K1 N3 2.8491(14) . ?
K1 C6 2.9939(17) . ?
K1 C7 3.2235(17) . ?
K1 C8 3.1958(18) . ?
K1 C9 2.9976(16) . ?
K1 C18 2.9558(16) 2_656 ?
K1 C19 3.0593(16) 2_656 ?
K1 C20 3.0940(17) 2_656 ?
K1 C21 3.0247(16) 2_656 ?
N1 C1 1.353(2) . ?
N1 C5 1.348(2) . ?
N2 C18 1.401(2) . ?
N2 C21 1.363(2) . ?
N3 C6 1.402(2) . ?
N3 C9 1.359(2) . ?
C1 C2 1.396(2) . ?
C1 C18 1.470(2) . ?
C2 C3 1.384(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.399(2) . ?
C5 C6 1.471(2) . ?
C6 C7 1.411(2) . ?
C7 C8 1.414(2) . ?
C7 C10 1.522(2) . ?
C8 C9 1.396(2) . ?
C9 C14 1.519(2) . ?
C10 C11 1.531(3) . ?
C10 C12 1.541(3) . ?
C10 C13 1.540(3) . ?
C14 C15 1.536(2) . ?
C14 C16 1.533(2) . ?
C14 C17 1.540(2) . ?
C18 C19 1.406(2) . ?
C19 C20 1.421(2) . ?
C19 C22 1.526(2) . ?
C20 C21 1.396(2) . ?
C21 C26 1.521(2) . ?
C22 C23 1.537(3) . ?
C22 C24 1.536(3) . ?
C22 C25 1.540(3) . ?
C26 C27 1.536(2) . ?
C26 C28 1.532(2) . ?
C26 C29 1.536(2) . ?
C30 C31 1.556(7) . ?
C31 C32 1.334(5) . ?
C31 C36 1.384(5) . ?
C32 C33 1.399(5) . ?
C33 C34 1.337(7) . ?
C34 C35 1.456(6) . ?
C35 C36 1.362(5) . ?
C30* C31* 1.48(2) . ?
C31* C32* 1.420(15) . ?
C32* C33* 1.253(17) . ?
C33* C34* 1.42(2) . ?
C37 C38 1.464(6) . ?
C38 C39 1.396(4) . ?
C38 C39 1.396(4) 2_656 ?
C39 C40 1.381(4) . ?
C40 C41 1.414(4) . ?

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
K1 Fe1 K1 109.210(10) . 2_656 ?
O1 Fe1 K1 58.479(15) . . ?
O1 Fe1 K1 56.825(15) . 2_656 ?
O1 Fe1 N1 116.29(6) . . ?
O1 Fe1 N2 114.23(4) . . ?
O1 Fe1 N3 115.37(4) . . ?
N1 Fe1 K1 91.37(4) . . ?
N1 Fe1 K1 92.99(4) . 2_656 ?
N1 Fe1 N2 76.22(5) . . ?
N1 Fe1 N3 76.50(5) . . ?
N2 Fe1 K1 58.31(4) . 2_656 ?
N2 Fe1 K1 161.14(4) . . ?
N3 Fe1 K1 58.17(4) . . ?
N3 Fe1 K1 162.68(4) . 2_656 ?
N3 Fe1 N2 129.93(5) . . ?
O1 K1 Fe1 33.722(6) . . ?
O1 K1 N2 70.74(3) . 2_656 ?
O1 K1 N3 71.52(3) . . ?
O1 K1 C6 87.29(3) . . ?
O1 K1 C7 112.42(3) . . ?
O1 K1 C8 113.45(3) . . ?
O1 K1 C9 89.31(3) . . ?
O1 K1 C18 85.31(3) . 2_656 ?
O1 K1 C19 111.88(3) . 2_656 ?
O1 K1 C20 113.81(3) . 2_656 ?
O1 K1 C21 89.26(3) . 2_656 ?
N2 K1 Fe1 104.46(3) 2_656 . ?
N2 K1 C6 153.86(4) 2_656 . ?
N2 K1 C7 171.91(4) 2_656 . ?
N2 K1 C8 161.22(4) 2_656 . ?
N2 K1 C9 145.22(4) 2_656 . ?
N2 K1 C18 27.63(4) 2_656 2_656 ?
N2 K1 C19 45.32(4) 2_656 2_656 ?
N2 K1 C20 44.06(4) 2_656 2_656 ?
N2 K1 C21 26.48(4) 2_656 2_656 ?
N3 K1 Fe1 38.38(3) . . ?
N3 K1 N2 141.30(4) . 2_656 ?
N3 K1 C6 27.62(4) . . ?
N3 K1 C7 44.03(4) . . ?
N3 K1 C8 43.26(4) . . ?
N3 K1 C9 26.72(4) . . ?
N3 K1 C18 152.34(4) . 2_656 ?
N3 K1 C19 169.40(4) . 2_656 ?
N3 K1 C20 162.19(5) . 2_656 ?
N3 K1 C21 146.40(4) . 2_656 ?
C6 K1 Fe1 54.80(3) . . ?
C6 K1 C7 25.90(4) . . ?
C6 K1 C8 42.26(4) . . ?
C6 K1 C9 43.49(4) . . ?
C6 K1 C19 141.94(5) . 2_656 ?
C6 K1 C20 158.36(5) . 2_656 ?
C6 K1 C21 174.02(5) . 2_656 ?
C7 K1 Fe1 78.98(3) . . ?
C8 K1 Fe1 81.46(3) . . ?
C8 K1 C7 25.44(4) . . ?
C9 K1 Fe1 60.33(3) . . ?
C9 K1 C7 42.82(4) . . ?
C9 K1 C8 25.80(4) . . ?
C9 K1 C19 156.82(5) . 2_656 ?
C9 K1 C20 136.08(5) . 2_656 ?
C9 K1 C21 131.63(5) . 2_656 ?
C18 K1 Fe1 115.91(3) 2_656 . ?
C18 K1 C6 140.83(5) 2_656 . ?
C18 K1 C7 144.30(5) 2_656 . ?
C18 K1 C8 160.76(5) 2_656 . ?
C18 K1 C9 172.69(5) 2_656 . ?
C18 K1 C19 26.96(4) 2_656 2_656 ?
C18 K1 C20 43.40(5) 2_656 2_656 ?
C18 K1 C21 43.51(4) 2_656 2_656 ?
C19 K1 Fe1 142.72(3) 2_656 . ?
C19 K1 C7 128.28(4) 2_656 . ?
C19 K1 C8 134.67(5) 2_656 . ?
C19 K1 C20 26.69(4) 2_656 2_656 ?
C20 K1 Fe1 146.81(3) 2_656 . ?
C20 K1 C7 133.75(4) 2_656 . ?
C20 K1 C8 124.90(5) 2_656 . ?
C21 K1 Fe1 120.88(3) 2_656 . ?
C21 K1 C7 155.68(4) 2_656 . ?
C21 K1 C8 135.91(5) 2_656 . ?
C21 K1 C19 44.04(4) 2_656 2_656 ?
C21 K1 C20 26.34(4) 2_656 2_656 ?
Fe1 O1 Fe1 172.17(10) 2_656 . ?
Fe1 O1 K1 87.798(18) . . ?
Fe1 O1 K1 87.797(18) 2_656 2_656 ?
Fe1 O1 K1 90.145(18) 2_656 . ?
Fe1 O1 K1 90.144(18) . 2_656 ?
K1 O1 K1 149.49(6) . 2_656 ?
C1 N1 Fe1 117.44(11) . . ?
C5 N1 Fe1 118.12(11) . . ?
C5 N1 C1 123.14(14) . . ?
Fe1 N2 K1 83.57(4) . 2_656 ?
C18 N2 Fe1 110.08(10) . . ?
C18 N2 K1 78.10(9) . 2_656 ?
C21 N2 Fe1 136.26(11) . . ?
C21 N2 K1 81.55(9) . 2_656 ?
C21 N2 C18 106.67(13) . . ?
Fe1 N3 K1 83.46(4) . . ?
C6 N3 Fe1 112.82(10) . . ?
C6 N3 K1 81.95(9) . . ?
C9 N3 Fe1 135.25(11) . . ?
C9 N3 K1 82.74(9) . . ?
C9 N3 C6 107.03(13) . . ?
N1 C1 C2 119.04(16) . . ?
N1 C1 C18 112.10(14) . . ?
C2 C1 C18 128.27(16) . . ?
C3 C2 C1 118.61(17) . . ?
C4 C3 C2 121.11(17) . . ?
C3 C4 C5 118.88(17) . . ?
N1 C5 C4 118.72(16) . . ?
N1 C5 C6 112.34(14) . . ?
C4 C5 C6 128.50(16) . . ?
N3 C6 K1 70.44(9) . . ?
N3 C6 C5 113.75(14) . . ?
N3 C6 C7 109.90(14) . . ?
C5 C6 K1 113.11(10) . . ?
C7 C6 K1 86.18(10) . . ?
C7 C6 C5 136.00(15) . . ?
C6 C7 K1 67.93(9) . . ?
C6 C7 C8 104.87(14) . . ?
C6 C7 C10 130.48(15) . . ?
C8 C7 K1 76.19(10) . . ?
C8 C7 C10 124.47(15) . . ?
C10 C7 K1 124.11(11) . . ?
C7 C8 K1 78.37(10) . . ?
C9 C8 K1 69.15(9) . . ?
C9 C8 C7 108.51(15) . . ?
N3 C9 K1 70.54(9) . . ?
N3 C9 C8 109.64(14) . . ?
N3 C9 C14 122.22(14) . . ?
C8 C9 K1 85.06(10) . . ?
C8 C9 C14 127.57(15) . . ?
C14 C9 K1 117.53(10) . . ?
C7 C10 C11 111.89(14) . . ?
C7 C10 C12 109.11(15) . . ?
C7 C10 C13 110.30(15) . . ?
C11 C10 C12 111.95(16) . . ?
C11 C10 C13 106.46(16) . . ?
C13 C10 C12 106.98(16) . . ?
C9 C14 C15 111.60(13) . . ?
C9 C14 C16 110.44(14) . . ?
C9 C14 C17 108.27(14) . . ?
C15 C14 C17 108.76(14) . . ?
C16 C14 C15 109.33(14) . . ?
C16 C14 C17 108.36(15) . . ?
N2 C18 K1 74.27(9) . 2_656 ?
N2 C18 C1 113.51(14) . . ?
N2 C18 C19 110.29(14) . . ?
C1 C18 K1 117.86(10) . 2_656 ?
C19 C18 K1 80.63(9) . 2_656 ?
C19 C18 C1 135.60(15) . . ?
C18 C19 K1 72.42(9) . 2_656 ?
C18 C19 C20 104.87(14) . . ?
C18 C19 C22 130.08(15) . . ?
C20 C19 K1 78.01(9) . 2_656 ?
C20 C19 C22 125.01(15) . . ?
C22 C19 K1 113.20(10) . 2_656 ?
C19 C20 K1 75.29(9) . 2_656 ?
C21 C20 K1 74.06(9) . 2_656 ?
C21 C20 C19 108.19(15) . . ?
N2 C21 K1 71.98(9) . 2_656 ?
N2 C21 C20 109.84(14) . . ?
N2 C21 C26 120.84(14) . . ?
C20 C21 K1 79.61(10) . 2_656 ?
C20 C21 C26 129.15(15) . . ?
C26 C21 K1 118.43(10) . 2_656 ?
C19 C22 C23 110.01(15) . . ?
C19 C22 C24 110.67(15) . . ?
C19 C22 C25 110.95(14) . . ?
C23 C22 C25 107.18(16) . . ?
C24 C22 C23 107.69(16) . . ?
C24 C22 C25 110.24(15) . . ?
C21 C26 C27 110.70(14) . . ?
C21 C26 C28 110.29(14) . . ?
C21 C26 C29 109.19(14) . . ?
C28 C26 C27 108.89(15) . . ?
C28 C26 C29 108.42(15) . . ?
C29 C26 C27 109.31(15) . . ?
C32 C31 C30 117.0(4) . . ?
C32 C31 C36 122.2(4) . . ?
C36 C31 C30 120.9(4) . . ?
C31 C32 C33 119.0(3) . . ?
C34 C33 C32 123.0(4) . . ?
C33 C34 C35 116.2(6) . . ?
C36 C35 C34 121.1(4) . . ?
C35 C36 C31 118.5(3) . . ?
C32* C31* C30* 113.3(12) . . ?
C33* C32* C31* 120.0(12) . . ?
C32* C33* C34* 113.4(13) . . ?
C39 C38 C37 121.5(2) 2_656 . ?
C39 C38 C37 121.5(2) . . ?
C39 C38 C39 117.1(4) . 2_656 ?
C40 C39 C38 122.4(3) . . ?
C39 C40 C41 119.8(3) . . ?
C40 C41 C40 118.4(4) 2_656 . ?

