# 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_abs_det_gaus
_database_code_depnum_ccdc_archive 'CCDC 2232605'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H27 Br2 Fe P5'
_chemical_formula_sum            'C16 H27 Br2 Fe P5'
_chemical_formula_weight         589.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H27Br2FeP5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0073 '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'
Br Br -0.8571 1.0693 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.4291 2.7169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2653 0.3578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.35480(10)
_cell_length_b                   14.71550(10)
_cell_length_c                   11.90660(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.4910(10)
_cell_angle_gamma                90
_cell_volume                     2254.91(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20548
_cell_measurement_temperature    123.2(3)
_cell_measurement_theta_max      75.8290
_cell_measurement_theta_min      4.0880
_shelx_estimated_absorpt_T_max   0.227
_shelx_estimated_absorpt_T_min   0.058
_exptl_absorpt_coefficient_mu    9.596
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -2 8 0.2294
7 6 0 0.1360
-7 -6 -1 0.1256
6 -7 1 0.1320
-6 8 0 0.1008
6 -8 -1 0.1282
9 -3 0 0.1369
-7 2 7 0.2336
-8 3 5 0.1881
-9 3 0 0.1330
7 -2 -7 0.2780
-4 1 -6 0.3353
9 -3 -4 0.2116
7 0 -7 0.2900
9 0 -6 0.2543
7 5 -6 0.2582
2 9 -5 0.2194
1 11 0 0.1322
8 -6 0 0.1197
8 -6 -3 0.1786
-5 9 0 0.0898
-5 9 2 0.1102
-4 6 7 0.2477
4 -10 0 0.1179
3 -8 4 0.1602

_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7743 -2.3925 7.6871 0.4847 -0.1716 0.8577
7.2379 6.4673 0.2319 -0.9363 0.3311 0.1170
-7.0528 -6.4732 -0.7132 0.9286 -0.3284 -0.1728
5.9249 -7.4648 1.4399 0.2313 0.9649 0.1241
-6.3084 7.6792 -0.1433 -0.2330 -0.9721 0.0287
6.4521 -7.7201 -0.5468 0.2316 0.9666 -0.1096
8.7894 -2.9727 0.2431 -0.2842 0.9581 0.0369
-6.5641 2.4706 7.2571 0.1506 -0.5063 0.8491
-8.3865 3.0205 5.2328 0.2259 -0.7605 0.6088
-8.8564 3.0033 -0.0070 0.2844 -0.9587 -0.0092
6.5570 -2.4684 -7.2620 -0.1504 0.5054 -0.8497
-4.0961 1.1732 -6.4128 0.1846 -0.6236 -0.7596
8.9214 -3.1566 -3.8879 -0.2542 0.8562 -0.4498
6.8051 -0.1586 -7.4286 -0.3459 0.4041 -0.8468
8.6859 0.4323 -5.5506 -0.5136 0.6005 -0.6128
6.6231 4.6700 -6.3013 -0.7218 0.1728 -0.6701
1.9055 8.7278 -4.8123 -0.7723 -0.4198 -0.4767
0.6566 10.5356 0.3233 -0.8702 -0.4729 0.1386
7.5374 -5.9753 0.2675 0.0258 0.9996 0.0068
7.7902 -5.8787 -3.3158 0.0235 0.9107 -0.4125
-4.8618 9.0466 0.2782 -0.4281 -0.8985 0.0969
-5.0740 8.9623 1.5956 -0.4164 -0.8741 0.2500
-4.3963 5.7638 6.8339 -0.2338 -0.4917 0.8388
3.9201 -9.5560 0.1293 0.5213 0.8514 -0.0575
2.7098 -8.4472 3.7298 0.4849 0.7920 0.3710

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         75.867
_diffrn_reflns_theta_min         4.121
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -18.00   1.00    1.50    --  -43.48 122.00  73.00   53
  2  ω   -113.00 -88.00   1.00    1.50    --  -43.48-150.00-169.00   25
  3  ω     51.00  76.00   1.00    1.50    --   43.48-150.00-169.00   25
  4  ω     50.00  95.00   1.00    1.50    --   43.48-122.00  -7.00   45
  5  ω     79.00 109.00   1.00    6.00    --  108.00-122.00  -7.00   30
  6  ω    100.00 125.00   1.00    6.00    --  108.00 150.00-124.00   25
  7  ω    138.00 163.00   1.00    6.00    --  108.00 122.00  73.00   25
  8  ω     95.00 122.00   1.00    6.00    --  108.00-150.00-169.00   27
  9  ω    -68.00  27.00   1.00    1.50    --  -43.48  37.00 -30.00   95
 10  ω   -112.00 -20.00   1.00    1.50    --  -43.48 -37.00 150.00   92
 11  ω    132.00 168.00   1.00    6.00    --  108.00  77.00 -60.00   36
 12  ω     50.00  90.00   1.00    6.00    --  108.00-125.00 -90.00   40
 13  ω     29.00  63.00   1.00    6.00    --  108.00 -94.00 150.00   34
 14  ω     63.00 112.00   1.00    6.00    --  108.00-125.00  30.00   49
 15  ω     88.00 116.00   1.00    6.00    --  108.00  61.00  90.00   28
 16  ω     67.00 100.00   1.00    6.00    --  108.00 -45.00-180.00   33
 17  ω     35.00  82.00   1.00    6.00    --  108.00-125.00  90.00   47
 18  ω     87.00 112.00   1.00    6.00    --  108.00-125.00  90.00   25
 19  ω     97.00 170.00   1.00    6.00    --  108.00 125.00 -90.00   73
 20  ω     53.00 112.00   1.00    6.00    --  108.00-125.00 120.00   59
 21  ω     82.00 108.00   1.00    6.00    --  108.00-125.00  60.00   26
 22  ω    114.00 161.00   1.00    6.00    --  108.00  61.00  60.00   47
 23  ω    108.00 134.00   1.00    6.00    --  108.00 -61.00  30.00   26
 24  ω     98.00 178.00   1.00    6.00    --  108.00 125.00-180.00   80
 25  ω     36.00 134.00   1.00    6.00    --  108.00 -30.00 150.00   98
 26  ω    139.00 165.00   1.00    6.00    --  108.00  61.00  90.00   26
 27  ω     41.00  66.00   1.00    6.00    --  108.00 -77.00  30.00   25
 28  ω    104.00 130.00   1.00    6.00    --  108.00 -77.00  30.00   26
 29  ω    100.00 125.00   1.00    6.00    --  108.00 125.00 150.00   25
 30  ω     43.00  69.00   1.00    6.00    --  108.00 -94.00 -60.00   26
 31  ω     72.00 106.00   1.00    6.00    --  108.00 -94.00 -60.00   34
 32  ω    106.00 178.00   1.00    6.00    --  108.00  77.00  90.00   72
 33  ω     77.00 104.00   1.00    6.00    --  108.00-125.00 -60.00   27
 34  ω     71.00  96.00   1.00    6.00    --  108.00-125.00 -30.00   25
 35  ω     46.00  91.00   1.00    6.00    --  108.00 -94.00-120.00   45
 36  ω     81.00 106.00   1.00    6.00    --  108.00 -94.00   0.00   25
 37  ω     66.00  92.00   1.00    6.00    --  108.00 -94.00  60.00   26
 38  ω     85.00 110.00   1.00    6.00    --  108.00 -45.00-150.00   25
 39  ω     41.00  66.00   1.00    6.00    --  108.00 -61.00 150.00   25
 40  ω    119.00 153.00   1.00    6.00    --  108.00  77.00 -30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0588121000
_diffrn_orient_matrix_UB_12      -0.0787544000
_diffrn_orient_matrix_UB_13      -0.0056286000
_diffrn_orient_matrix_UB_21      0.0907729000
_diffrn_orient_matrix_UB_22      -0.0514574000
_diffrn_orient_matrix_UB_23      0.0298506000
_diffrn_orient_matrix_UB_31      0.0040934000
_diffrn_orient_matrix_UB_32      0.0092916000
_diffrn_orient_matrix_UB_33      0.1175387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6143
_reflns_number_total             6367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.053
_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)+(0.0941P)²+0.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B), C12(H12A,
 H12B), C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.22192(2) 0.99972(2) 0.22491(2) 0.03151(10) Uani 1 1 d . . . . .
Br2 Br 0.76005(2) 0.79453(2) 0.59599(2) 0.03332(10) Uani 1 1 d . . . . .
Fe1 Fe 0.22444(3) 0.57744(2) 0.27445(3) 0.01876(10) Uani 1 1 d . . . . .
P2 P 0.36797(5) 0.61128(5) 0.20431(5) 0.02387(13) Uani 1 1 d . . . . .
P1 P 0.40849(5) 0.70954(4) 0.34212(5) 0.02227(13) Uani 1 1 d . . . . .
P4 P 0.32807(5) 0.53724(5) 0.45925(5) 0.02649(14) Uani 1 1 d . . . . .
P5 P 0.28952(5) 0.67841(5) 0.42631(5) 0.02406(13) Uani 1 1 d . . . . .
P3 P 0.37763(5) 0.49199(5) 0.31061(6) 0.02674(14) Uani 1 1 d . . . . .
C5 C 0.12473(19) 0.56105(18) 0.1092(2) 0.0235(4) Uani 1 1 d . . . . .
C1 C 0.09497(18) 0.63772(17) 0.16819(19) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.07042(17) 0.60400(17) 0.27026(19) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.08634(18) 0.50777(16) 0.2758(2) 0.0225(4) Uani 1 1 d . . . . .
C4 C 0.11969(19) 0.48167(18) 0.1759(2) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.0647(2) 0.4454(2) 0.3656(3) 0.0313(5) Uani 1 1 d . . . . .
H8A H 0.103491 0.388728 0.367064 0.047 Uiso 1 1 calc R U . . .
H8B H -0.009874 0.432135 0.346238 0.047 Uiso 1 1 calc R U . . .
H8C H 0.086242 0.474583 0.442262 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0842(2) 0.73416(18) 0.1268(2) 0.0276(4) Uani 1 1 d . . . . .
H6A H 0.100553 0.775160 0.194061 0.041 Uiso 1 1 calc R U . . .
H6B H 0.012691 0.744945 0.080266 0.041 Uiso 1 1 calc R U . . .
H6C H 0.132168 0.745529 0.078806 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1504(2) 0.5621(2) -0.0066(2) 0.0314(5) Uani 1 1 d . . . . .
H10A H 0.162810 0.624846 -0.027136 0.047 Uiso 1 1 calc R U . . .
H10B H 0.092113 0.536620 -0.066656 0.047 Uiso 1 1 calc R U . . .
H10C H 0.212859 0.525677 -0.001349 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5396(2) 0.71004(18) 0.4390(2) 0.0265(4) Uani 1 1 d . . . . .
H14A H 0.543419 0.757178 0.499284 0.032 Uiso 1 1 calc R U . . .
H14B H 0.552547 0.650574 0.479133 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3846(2) 0.82102(18) 0.2730(2) 0.0256(4) Uani 1 1 d . . . . .
H11A H 0.430938 0.828652 0.221229 0.031 Uiso 1 1 calc R U . . .
H11B H 0.312066 0.822991 0.223656 0.031 Uiso 1 1 calc R U . . .
C7 C 0.0273(2) 0.6581(2) 0.3531(2) 0.0278(5) Uani 1 1 d . . . . .
H7A H 0.051416 0.632062 0.431480 0.042 Uiso 1 1 calc R U . . .
H7B H -0.048772 0.656425 0.327767 0.042 Uiso 1 1 calc R U . . .
H7C H 0.051086 0.721175 0.354339 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6261(2) 0.72762(19) 0.3801(2) 0.0270(4) Uani 1 1 d . . . . .
H15A H 0.616352 0.687502 0.311245 0.032 Uiso 1 1 calc R U . . .
H15B H 0.622050 0.791368 0.352641 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7327(2) 0.71044(18) 0.4628(3) 0.0291(5) Uani 1 1 d . . . . .
H16A H 0.786622 0.718348 0.420463 0.035 Uiso 1 1 calc R U . . .
H16B H 0.736479 0.647060 0.491515 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4016(2) 0.9012(2) 0.3587(2) 0.0301(5) Uani 1 1 d . . . . .
H12A H 0.359856 0.891622 0.414937 0.036 Uiso 1 1 calc R U . . .
H12B H 0.475742 0.903405 0.403039 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3714(2) 0.99162(19) 0.2967(3) 0.0311(5) Uani 1 1 d . . . . .
H13A H 0.408794 0.998910 0.235762 0.037 Uiso 1 1 calc R U . . .
H13B H 0.392926 1.041787 0.353396 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1398(2) 0.3864(2) 0.1424(3) 0.0337(5) Uani 1 1 d . . . . .
H9A H 0.196563 0.386639 0.104545 0.051 Uiso 1 1 calc R U . . .
H9B H 0.076813 0.362007 0.088292 0.051 Uiso 1 1 calc R U . . .
H9C H 0.159023 0.348220 0.212313 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C13 1.954(3) . ?
Br2 C16 1.967(3) . ?
Fe1 P2 2.3398(7) . ?
Fe1 P4 2.3410(7) . ?
Fe1 P5 2.3222(7) . ?
Fe1 P3 2.3413(7) . ?
Fe1 C5 2.074(2) . ?
Fe1 C1 2.051(2) . ?
Fe1 C2 2.081(2) . ?
Fe1 C3 2.114(2) . ?
Fe1 C4 2.108(2) . ?
P2 P1 2.1451(8) . ?
P2 P3 2.1478(9) . ?
P1 P5 2.1423(8) . ?
P1 C14 1.822(3) . ?
P1 C11 1.825(3) . ?
P4 P5 2.1509(10) . ?
P4 P3 2.1540(10) . ?
C5 C1 1.440(3) . ?
C5 C4 1.424(4) . ?
C5 C10 1.507(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.497(3) . ?
C2 C3 1.431(3) . ?
C2 C7 1.497(3) . ?
C3 C4 1.429(3) . ?
C3 C8 1.494(4) . ?
C4 C9 1.502(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.537(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
P2 Fe1 P4 93.11(2) . . ?
P2 Fe1 P3 54.62(2) . . ?
P4 Fe1 P3 54.78(3) . . ?
P5 Fe1 P2 88.27(2) . . ?
P5 Fe1 P4 54.93(3) . . ?
P5 Fe1 P3 94.22(3) . . ?
C5 Fe1 P2 93.77(7) . . ?
C5 Fe1 P4 158.55(8) . . ?
C5 Fe1 P5 145.57(8) . . ?
C5 Fe1 P3 114.84(7) . . ?
C5 Fe1 C2 67.61(9) . . ?
C5 Fe1 C3 67.06(10) . . ?
C5 Fe1 C4 39.81(10) . . ?
C1 Fe1 P2 108.88(7) . . ?
C1 Fe1 P4 151.43(7) . . ?
C1 Fe1 P5 106.38(7) . . ?
C1 Fe1 P3 153.73(7) . . ?
C1 Fe1 C5 40.84(9) . . ?
C1 Fe1 C2 40.47(9) . . ?
C1 Fe1 C3 67.73(10) . . ?
C1 Fe1 C4 67.74(10) . . ?
C2 Fe1 P2 148.22(7) . . ?
C2 Fe1 P4 113.73(7) . . ?
C2 Fe1 P5 93.47(7) . . ?
C2 Fe1 P3 156.17(7) . . ?
C2 Fe1 C3 39.88(9) . . ?
C2 Fe1 C4 66.88(9) . . ?
C3 Fe1 P2 154.88(7) . . ?
C3 Fe1 P4 99.70(7) . . ?
C3 Fe1 P5 116.77(7) . . ?
C3 Fe1 P3 117.35(7) . . ?
C4 Fe1 P2 115.40(7) . . ?
C4 Fe1 P4 119.48(7) . . ?
C4 Fe1 P5 156.33(7) . . ?
C4 Fe1 P3 99.25(7) . . ?
C4 Fe1 C3 39.56(9) . . ?
P1 P2 Fe1 86.20(3) . . ?
P1 P2 P3 97.88(3) . . ?
P3 P2 Fe1 62.72(3) . . ?
P5 P1 P2 98.43(3) . . ?
C14 P1 P2 119.37(9) . . ?
C14 P1 P5 114.36(9) . . ?
C14 P1 C11 107.74(12) . . ?
C11 P1 P2 106.44(9) . . ?
C11 P1 P5 109.93(9) . . ?
P5 P4 Fe1 62.09(2) . . ?
P5 P4 P3 105.06(4) . . ?
P3 P4 Fe1 62.62(3) . . ?
P1 P5 Fe1 86.71(3) . . ?
P1 P5 P4 96.93(3) . . ?
P4 P5 Fe1 62.98(3) . . ?
P2 P3 Fe1 62.65(3) . . ?
P2 P3 P4 104.37(4) . . ?
P4 P3 Fe1 62.60(3) . . ?
C1 C5 Fe1 68.73(12) . . ?
C1 C5 C10 126.7(2) . . ?
C4 C5 Fe1 71.36(13) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 C10 125.1(2) . . ?
C10 C5 Fe1 128.42(18) . . ?
C5 C1 Fe1 70.42(13) . . ?
C5 C1 C6 126.7(2) . . ?
C2 C1 Fe1 70.88(13) . . ?
C2 C1 C5 107.4(2) . . ?
C2 C1 C6 125.8(2) . . ?
C6 C1 Fe1 127.19(17) . . ?
C1 C2 Fe1 68.65(13) . . ?
C1 C2 C3 108.5(2) . . ?
C1 C2 C7 126.3(2) . . ?
C3 C2 Fe1 71.29(13) . . ?
C3 C2 C7 125.1(2) . . ?
C7 C2 Fe1 129.46(17) . . ?
C2 C3 Fe1 68.83(13) . . ?
C2 C3 C8 125.8(2) . . ?
C4 C3 Fe1 69.99(14) . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 C8 126.4(2) . . ?
C8 C3 Fe1 129.71(17) . . ?
C5 C4 Fe1 68.82(14) . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 C9 125.4(2) . . ?
C3 C4 Fe1 70.45(14) . . ?
C3 C4 C9 126.2(2) . . ?
C9 C4 Fe1 129.30(19) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C14 H14A 108.4 . . ?
P1 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 P1 115.33(17) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
P1 C11 H11A 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 P1 114.48(18) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.5(2) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
Br2 C16 H16A 109.4 . . ?
Br2 C16 H16B 109.4 . . ?
C15 C16 Br2 110.96(18) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.1(2) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
Br1 C13 H13A 109.2 . . ?
Br1 C13 H13B 109.2 . . ?
C12 C13 Br1 111.90(19) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C5 C1 C2 -61.62(16) . . . . ?
Fe1 C5 C1 C6 122.4(2) . . . . ?
Fe1 C5 C4 C3 59.55(17) . . . . ?
Fe1 C5 C4 C9 -123.9(3) . . . . ?
Fe1 C1 C2 C3 -60.39(16) . . . . ?
Fe1 C1 C2 C7 124.0(2) . . . . ?
Fe1 C2 C3 C4 -59.44(16) . . . . ?
Fe1 C2 C3 C8 124.4(2) . . . . ?
Fe1 C3 C4 C5 -58.54(17) . . . . ?
Fe1 C3 C4 C9 125.0(3) . . . . ?
P2 P1 C14 C15 61.2(2) . . . . ?
P2 P1 C11 C12 175.80(17) . . . . ?
P1 C14 C15 C16 -169.98(19) . . . . ?
P1 C11 C12 C13 -174.93(19) . . . . ?
P5 P1 C14 C15 177.24(17) . . . . ?
P5 P1 C11 C12 70.2(2) . . . . ?
C5 C1 C2 Fe1 61.32(15) . . . . ?
C5 C1 C2 C3 0.9(3) . . . . ?
C5 C1 C2 C7 -174.7(2) . . . . ?
C1 C5 C4 Fe1 -59.15(16) . . . . ?
C1 C5 C4 C3 0.4(3) . . . . ?
C1 C5 C4 C9 176.9(2) . . . . ?
C1 C2 C3 Fe1 58.75(16) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C8 -176.8(2) . . . . ?
C2 C3 C4 Fe1 58.72(16) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C9 -176.3(2) . . . . ?
C4 C5 C1 Fe1 60.80(16) . . . . ?
C4 C5 C1 C2 -0.8(3) . . . . ?
C4 C5 C1 C6 -176.8(2) . . . . ?
C8 C3 C4 Fe1 -125.2(2) . . . . ?
C8 C3 C4 C5 176.3(2) . . . . ?
C8 C3 C4 C9 -0.2(4) . . . . ?
C6 C1 C2 Fe1 -122.6(2) . . . . ?
C6 C1 C2 C3 177.0(2) . . . . ?
C6 C1 C2 C7 1.4(4) . . . . ?
C10 C5 C1 Fe1 -122.8(2) . . . . ?
C10 C5 C1 C2 175.6(2) . . . . ?
C10 C5 C1 C6 -0.4(4) . . . . ?
C10 C5 C4 Fe1 124.4(2) . . . . ?
C10 C5 C4 C3 -176.1(2) . . . . ?
C10 C5 C4 C9 0.5(4) . . . . ?
C14 P1 C11 C12 -55.1(2) . . . . ?
C14 C15 C16 Br2 -63.0(3) . . . . ?
C11 P1 C14 C15 -60.2(2) . . . . ?
C11 C12 C13 Br1 66.9(3) . . . . ?
C7 C2 C3 Fe1 -125.6(2) . . . . ?
C7 C2 C3 C4 175.0(2) . . . . ?
C7 C2 C3 C8 -1.2(4) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.742
_oxdiff_exptl_absorpt_empirical_full_min 0.651
_vrf_RADNT01_abs_det_gaus        
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: The radiation typ used is Cu K\b.
;
####################################################################### 
# 
# 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_abs_gaus_error5
_database_code_depnum_ccdc_archive 'CCDC 2232608'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.02 svn.rb8f36f48 for OlexSys, GUI svn.r6436)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H25 Fe P5'
_chemical_formula_sum            'C15 H25 Fe P5'
_chemical_formula_weight         416.05
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H25FeP5
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.17120(10)
_cell_length_b                   14.22010(10)
_cell_length_c                   14.9030(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1943.58(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13178
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0200
_cell_measurement_theta_min      4.2630
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.314
_exptl_absorpt_coefficient_mu    10.036
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -2 0.0576
3 5 6 0.0703
5 -5 4 0.0621
-3 -6 -6 0.0517
-4 4 5 0.0409
4 -4 -5 0.0634
2 -9 1 0.0729
-3 -4 7 0.0375
0 -4 9 0.0277
-2 0 9 0.0209
3 5 -7 0.0626
1 1 -9 0.0448
2 -3 9 0.0295
0 2 9 0.0349

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.1880 6.1337 -2.4456 -0.4569 0.1385 0.8787
3.0409 5.4318 6.0660 0.8944 -0.2617 0.3626
4.6312 -4.6610 3.6252 0.6260 -0.1877 -0.7569
-2.7773 -5.8799 -5.9390 -0.8692 0.2540 -0.4242
-4.1309 4.1626 5.4342 -0.1941 -0.6487 0.7358
4.1232 -4.2358 -5.3872 0.1922 0.6421 -0.7422
1.6205 -8.8117 1.1486 -0.0639 -0.2308 -0.9709
-3.1408 -3.6721 7.2559 -0.2809 -0.9555 -0.0903
-0.4729 -4.2774 8.5353 0.1262 -0.9363 -0.3277
-1.8167 -0.0337 9.2127 0.1290 -0.9737 0.1879
3.0694 4.5792 -6.7514 0.3271 0.9261 0.1879
1.4491 1.3593 -9.2736 -0.1322 0.9907 -0.0324
1.8932 -2.5799 8.7660 0.5357 -0.7793 -0.3251
0.4795 2.3152 9.3354 0.5494 -0.7945 0.2586

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.432
_diffrn_reflns_theta_min         4.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_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     29.00  57.00   0.50    0.05    --   62.55-145.00 -91.00   56
  2  ω     26.00  56.00   0.50    0.05    --   62.55-126.00  75.00   60
  3  ω    -89.00 -64.00   0.50    0.05    --  -64.35 145.00 -39.00   50
  4  ω    -71.00 -45.00   0.50    0.05    --  -68.39 126.00 152.00   52
  5  ω    -79.00 -54.00   0.50    0.05    --  -68.39 145.00 -39.00   50
  6  ω     49.00  74.00   0.50    0.05    --   73.48-145.00 -91.00   50
  7  ω     51.00  76.00   0.50    0.05    --   75.18-145.00 -91.00   50
  8  ω     43.00  68.00   0.50    0.05    --   75.18-126.00  75.00   50
  9  ω     71.00  97.00   0.50    0.05    --   75.18 145.00 -39.00   52
 10  ω     72.00 100.00   0.50    0.05    --   62.55  15.00 150.00   56
 11  ω     37.00  69.00   0.50    0.05    --   62.55  15.00 150.00   64
 12  ω    -69.00 -39.00   0.50    0.05    --  -64.35 -15.00  90.00   60
 13  ω    -52.00 -25.00   0.50    0.05    --  -64.35 125.00  30.00   54
 14  ω    -87.00 -29.00   0.50    0.05    --  -64.35 125.00-150.00  116
 15  ω    -86.00 -57.00   0.50    0.05    --  -64.35 125.00  30.00   58
 16  ω     50.00  96.00   0.50    0.05    --   75.18-125.00  90.00   92
 17  ω     36.00  98.00   0.50    0.05    --   75.18-125.00 150.00  124
 18  ω     43.00  93.00   0.50    0.05    --   75.18-125.00  60.00  100
 19  ω     49.00  78.00   0.50    0.05    --   77.75 -92.00  83.70   58
 20  ω     48.00  73.00   0.50    0.05    --   77.75 -84.00  27.26   50
 21  ω     68.00  94.00   0.50    0.05    --   77.75  14.00 -80.63   52
 22  ω     39.00  88.00   0.50    0.05    --   77.75-124.00 -13.91   98
 23  ω     60.00 119.00   0.50    0.05    --   77.75  19.00  82.49  118
 24  ω     52.00 113.00   0.50    0.05    --   77.75  18.00  28.67  122
 25  ω     69.00 113.00   0.50    0.05    --   77.75   8.00 152.62   88
 26  ω     65.00  90.00   0.50    0.05    --   77.75  21.00-104.47   50
 27  ω     52.00  82.00   0.50    0.05    --   77.75-120.00 -95.09   60
 28  ω     65.00 110.00   0.50    0.05    --   77.75  21.00 138.92   90
 29  ω     73.00 114.00   0.50    0.05    --   77.75-152.00  -2.96   82
 30  ω     60.00 114.00   0.50    0.05    --   77.75   7.00-134.28  108
 31  ω     58.00  95.00   0.50    0.05    --   77.75   8.00  81.38   74
 32  ω     70.00 100.00   0.50    0.05    --   77.75   3.00 122.67   60
 33  ω     79.00 106.00   0.50    0.05    --   77.75  20.00 -60.53   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1412352000
_diffrn_orient_matrix_UB_12      0.0386935000
_diffrn_orient_matrix_UB_13      0.0419999000
_diffrn_orient_matrix_UB_21      0.0579142000
_diffrn_orient_matrix_UB_22      0.0245716000
_diffrn_orient_matrix_UB_23      -0.0941777000
_diffrn_orient_matrix_UB_31      -0.0700306000
_diffrn_orient_matrix_UB_32      0.0982088000
_diffrn_orient_matrix_UB_33      0.0069463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3896
_reflns_number_total             3935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.076
_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)+(0.0153P)²+1.6641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C11(H11A,H11B), C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26619(5) 0.63393(3) 0.21628(3) 0.01964(12) Uani 1 1 d . . . . .
P1 P 0.46045(9) 0.61653(6) 0.38113(5) 0.02094(17) Uani 1 1 d . . . . .
P5 P 0.51470(9) 0.61226(7) 0.24147(6) 0.0273(2) Uani 1 1 d . . . . .
P2 P 0.23551(10) 0.65364(6) 0.36988(6) 0.02736(19) Uani 1 1 d . . . . .
P4 P 0.44493(12) 0.75062(7) 0.20531(7) 0.0376(2) Uani 1 1 d . . . . .
P3 P 0.26008(13) 0.77845(6) 0.29030(7) 0.0390(2) Uani 1 1 d . . . . .
C5 C 0.1625(4) 0.6497(2) 0.0939(2) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.0855(4) 0.5435(2) 0.2004(2) 0.0273(7) Uani 1 1 d . . . . .
C1 C 0.0556(3) 0.6326(2) 0.1608(2) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.2599(4) 0.5715(3) 0.0921(2) 0.0310(8) Uani 1 1 d . . . . .
C3 C 0.2113(4) 0.5055(2) 0.1591(3) 0.0319(8) Uani 1 1 d . . . . .
C15 C 0.4752(4) 0.4969(2) 0.4229(3) 0.0329(8) Uani 1 1 d . . . . .
H15A H 0.423648 0.491951 0.481079 0.039 Uiso 1 1 calc R U . . .
H15B H 0.427586 0.453418 0.380113 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5781(4) 0.6805(3) 0.4578(3) 0.0318(8) Uani 1 1 d . . . . .
H11A H 0.589027 0.746156 0.436890 0.038 Uiso 1 1 calc R U . . .
H11B H 0.533225 0.681765 0.518201 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1669(5) 0.7324(3) 0.0315(3) 0.0540(14) Uani 1 1 d . . . . .
H10A H 0.129053 0.788153 0.062349 0.081 Uiso 1 1 calc R U . . .
H10B H 0.106772 0.719221 -0.021418 0.081 Uiso 1 1 calc R U . . .
H10C H 0.267738 0.743929 0.012684 0.081 Uiso 1 1 calc R U . . .
C14 C 0.6351(5) 0.4680(3) 0.4353(3) 0.0469(11) Uani 1 1 d . . . . .
H14A H 0.638466 0.403458 0.460250 0.056 Uiso 1 1 calc R U . . .
H14B H 0.683325 0.466707 0.375925 0.056 Uiso 1 1 calc R U . . .
C7 C -0.0076(5) 0.4978(3) 0.2703(3) 0.0521(12) Uani 1 1 d . . . . .
H7A H 0.049758 0.450414 0.302525 0.078 Uiso 1 1 calc R U . . .
H7B H -0.091398 0.467508 0.241539 0.078 Uiso 1 1 calc R U . . .
H7C H -0.042109 0.545490 0.312775 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7286(4) 0.6338(3) 0.4633(3) 0.0451(10) Uani 1 1 d . . . . .
H12A H 0.774173 0.634272 0.403074 0.054 Uiso 1 1 calc R U . . .
H12B H 0.791611 0.670714 0.504143 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2729(6) 0.4093(3) 0.1774(4) 0.0629(15) Uani 1 1 d . . . . .
H8A H 0.376539 0.408347 0.161545 0.094 Uiso 1 1 calc R U . . .
H8B H 0.220521 0.362582 0.141397 0.094 Uiso 1 1 calc R U . . .
H8C H 0.261609 0.394411 0.241245 0.094 Uiso 1 1 calc R U . . .
C13 C 0.7193(5) 0.5333(4) 0.4969(3) 0.0574(13) Uani 1 1 d . . . . .
H13A H 0.819390 0.508400 0.504388 0.069 Uiso 1 1 calc R U . . .
H13B H 0.672177 0.533250 0.556669 0.069 Uiso 1 1 calc R U . . .
C6 C -0.0720(5) 0.6943(3) 0.1828(3) 0.0495(12) Uani 1 1 d . . . . .
H6A H -0.089752 0.692991 0.247585 0.074 Uiso 1 1 calc R U . . .
H6B H -0.158667 0.671389 0.151108 0.074 Uiso 1 1 calc R U . . .
H6C H -0.051055 0.758959 0.163907 0.074 Uiso 1 1 calc R U . . .
C9 C 0.3842(5) 0.5569(4) 0.0301(4) 0.0689(18) Uani 1 1 d . . . . .
H9A H 0.427916 0.617798 0.015045 0.103 Uiso 1 1 calc R U . . .
H9B H 0.349539 0.526364 -0.024869 0.103 Uiso 1 1 calc R U . . .
H9C H 0.457414 0.516921 0.059053 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P5 2.3303(10) . ?
Fe1 P2 2.3232(9) . ?
Fe1 P4 2.3382(11) . ?
Fe1 P3 2.3331(9) . ?
Fe1 C5 2.069(3) . ?
Fe1 C2 2.111(3) . ?
Fe1 C1 2.101(3) . ?
Fe1 C4 2.054(3) . ?
Fe1 C3 2.077(3) . ?
P1 P5 2.1409(12) . ?
P1 P2 2.1360(12) . ?
P1 C15 1.816(3) . ?
P1 C11 1.816(4) . ?
P5 P4 2.1380(14) . ?
P2 P3 2.1465(13) . ?
P4 P3 2.1529(17) . ?
C5 C1 1.419(5) . ?
C5 C4 1.427(5) . ?
C5 C10 1.500(5) . ?
C2 C1 1.425(5) . ?
C2 C3 1.414(5) . ?
C2 C7 1.496(5) . ?
C1 C6 1.499(5) . ?
C4 C3 1.441(5) . ?
C4 C9 1.482(5) . ?
C3 C8 1.505(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.534(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.533(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.517(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
P5 Fe1 P4 54.51(4) . . ?
P5 Fe1 P3 93.66(4) . . ?
P2 Fe1 P5 88.61(3) . . ?
P2 Fe1 P4 93.91(4) . . ?
P2 Fe1 P3 54.90(4) . . ?
P3 Fe1 P4 54.89(4) . . ?
C5 Fe1 P5 127.29(10) . . ?
C5 Fe1 P2 143.11(11) . . ?
C5 Fe1 P4 100.59(10) . . ?
C5 Fe1 P3 108.08(10) . . ?
C5 Fe1 C2 66.82(13) . . ?
C5 Fe1 C1 39.79(13) . . ?
C5 Fe1 C3 67.80(14) . . ?
C2 Fe1 P5 134.85(10) . . ?
C2 Fe1 P2 95.10(10) . . ?
C2 Fe1 P4 167.13(10) . . ?
C2 Fe1 P3 124.81(10) . . ?
C1 Fe1 P5 164.00(10) . . ?
C1 Fe1 P2 106.11(10) . . ?
C1 Fe1 P4 128.56(10) . . ?
C1 Fe1 P3 99.90(10) . . ?
C1 Fe1 C2 39.54(13) . . ?
C4 Fe1 P5 96.62(11) . . ?
C4 Fe1 P2 159.52(11) . . ?
C4 Fe1 P4 105.27(11) . . ?
C4 Fe1 P3 143.73(11) . . ?
C4 Fe1 C5 40.49(14) . . ?
C4 Fe1 C2 67.27(14) . . ?
C4 Fe1 C1 67.40(14) . . ?
C4 Fe1 C3 40.84(15) . . ?
C3 Fe1 P5 100.77(11) . . ?
C3 Fe1 P2 118.74(12) . . ?
C3 Fe1 P4 139.93(12) . . ?
C3 Fe1 P3 164.27(12) . . ?
C3 Fe1 C2 39.47(14) . . ?
C3 Fe1 C1 66.91(13) . . ?
P2 P1 P5 98.92(5) . . ?
C15 P1 P5 106.82(13) . . ?
C15 P1 P2 109.28(13) . . ?
C11 P1 P5 119.20(13) . . ?
C11 P1 P2 119.99(13) . . ?
C11 P1 C15 102.05(18) . . ?
P1 P5 Fe1 85.73(4) . . ?
P4 P5 Fe1 62.93(4) . . ?
P4 P5 P1 98.59(5) . . ?
P1 P2 Fe1 86.02(4) . . ?
P1 P2 P3 98.41(5) . . ?
P3 P2 Fe1 62.78(4) . . ?
P5 P4 Fe1 62.56(3) . . ?
P5 P4 P3 104.87(5) . . ?
P3 P4 Fe1 62.44(4) . . ?
P2 P3 Fe1 62.32(3) . . ?
P2 P3 P4 104.82(5) . . ?
P4 P3 Fe1 62.68(4) . . ?
C1 C5 Fe1 71.30(19) . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 C10 126.0(4) . . ?
C4 C5 Fe1 69.17(19) . . ?
C4 C5 C10 125.6(4) . . ?
C10 C5 Fe1 128.3(3) . . ?
C1 C2 Fe1 69.84(18) . . ?
C1 C2 C7 124.4(4) . . ?
C3 C2 Fe1 69.0(2) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 C7 127.1(4) . . ?
C7 C2 Fe1 129.4(3) . . ?
C5 C1 Fe1 68.91(19) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 126.3(3) . . ?
C2 C1 Fe1 70.62(19) . . ?
C2 C1 C6 125.5(3) . . ?
C6 C1 Fe1 128.8(3) . . ?
C5 C4 Fe1 70.34(19) . . ?
C5 C4 C3 107.5(3) . . ?
C5 C4 C9 127.1(4) . . ?
C3 C4 Fe1 70.46(19) . . ?
C3 C4 C9 125.4(4) . . ?
C9 C4 Fe1 126.9(3) . . ?
C2 C3 Fe1 71.55(19) . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 C8 125.0(4) . . ?
C4 C3 Fe1 68.71(18) . . ?
C4 C3 C8 127.0(4) . . ?
C8 C3 Fe1 129.3(3) . . ?
P1 C15 H15A 109.4 . . ?
P1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 P1 111.3(3) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 P1 110.6(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 C15 113.3(4) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.0(3) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C13 C12 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C5 C1 C2 -60.0(2) . . . . ?
Fe1 C5 C1 C6 123.4(4) . . . . ?
Fe1 C5 C4 C3 61.0(2) . . . . ?
Fe1 C5 C4 C9 -122.0(4) . . . . ?
Fe1 C2 C1 C5 58.9(2) . . . . ?
Fe1 C2 C1 C6 -124.4(4) . . . . ?
Fe1 C2 C3 C4 -59.4(2) . . . . ?
Fe1 C2 C3 C8 125.6(4) . . . . ?
Fe1 C4 C3 C2 61.2(2) . . . . ?
Fe1 C4 C3 C8 -123.9(4) . . . . ?
P1 C15 C14 C13 56.5(5) . . . . ?
P1 C11 C12 C13 -60.4(4) . . . . ?
P5 P1 C15 C14 75.9(3) . . . . ?
P5 P1 C11 C12 -65.3(3) . . . . ?
P2 P1 C15 C14 -178.0(3) . . . . ?
P2 P1 C11 C12 172.8(2) . . . . ?
C5 C4 C3 Fe1 -60.9(2) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C5 C4 C3 C8 175.2(3) . . . . ?
C1 C5 C4 Fe1 -60.9(2) . . . . ?
C1 C5 C4 C3 0.1(4) . . . . ?
C1 C5 C4 C9 177.1(3) . . . . ?
C1 C2 C3 Fe1 58.9(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C8 -175.6(3) . . . . ?
C4 C5 C1 Fe1 59.6(2) . . . . ?
C4 C5 C1 C2 -0.4(4) . . . . ?
C4 C5 C1 C6 -177.1(3) . . . . ?
C3 C2 C1 Fe1 -58.3(2) . . . . ?
C3 C2 C1 C5 0.6(4) . . . . ?
C3 C2 C1 C6 177.3(3) . . . . ?
C15 P1 C11 C12 52.0(3) . . . . ?
C15 C14 C13 C12 -61.6(5) . . . . ?
C11 P1 C15 C14 -50.0(3) . . . . ?
C11 C12 C13 C14 63.5(5) . . . . ?
C10 C5 C1 Fe1 -124.2(4) . . . . ?
C10 C5 C1 C2 175.8(3) . . . . ?
C10 C5 C1 C6 -0.8(6) . . . . ?
C10 C5 C4 Fe1 122.8(4) . . . . ?
C10 C5 C4 C3 -176.2(3) . . . . ?
C10 C5 C4 C9 0.8(6) . . . . ?
C7 C2 C1 Fe1 124.6(4) . . . . ?
C7 C2 C1 C5 -176.5(3) . . . . ?
C7 C2 C1 C6 0.2(6) . . . . ?
C7 C2 C3 Fe1 -124.2(4) . . . . ?
C7 C2 C3 C4 176.4(3) . . . . ?
C7 C2 C3 C8 1.4(6) . . . . ?
C9 C4 C3 Fe1 122.0(4) . . . . ?
C9 C4 C3 C2 -176.8(3) . . . . ?
C9 C4 C3 C8 -1.9(6) . . . . ?

_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# 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_abs_gaus_erroro5
_database_code_depnum_ccdc_archive 'CCDC 2232607'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H23 Fe P5'
_chemical_formula_sum            'C14 H23 Fe P5'
_chemical_formula_weight         402.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H15FeP5C4H8
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4353(2)
_cell_length_b                   13.7981(3)
_cell_length_c                   15.3668(4)
_cell_angle_alpha                69.087(2)
_cell_angle_beta                 77.735(2)
_cell_angle_gamma                89.910(2)
_cell_volume                     1820.09(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16741
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.4500
_cell_measurement_theta_min      3.1430
_shelx_estimated_absorpt_T_max   0.224
_shelx_estimated_absorpt_T_min   0.043
_exptl_absorpt_coefficient_mu    10.697
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 2 9 0.0914
-3 -1 -9 0.1050
-2 6 8 0.0810
1 -6 -8 0.1027
2 6 -3 0.3752
-3 6 6 0.0970
-3 5 6 0.1114
6 -2 1 0.1461
4 -5 2 0.1602
-6 3 -1 0.1222
4 -1 8 0.1364
-4 -3 -8 0.1335
-2 -5 -10 0.1151
2 4 10 0.1134
3 -7 -6 0.1347
0 -8 1 0.3837
3 -5 -6 0.1229
6 -2 3 0.1234
3 2 9 0.1222
3 8 3 0.3314

_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0897 2.4075 8.6705 0.4710 0.8720 0.1336
-3.4616 -0.7296 -8.9348 -0.4399 -0.8167 -0.3735
-1.5532 5.6533 8.3580 -0.5200 0.8444 0.1292
1.4261 -6.2754 -8.1172 0.5237 -0.8511 -0.0363
1.5839 5.9535 -3.4533 0.0285 -0.0188 -0.9994
-3.0514 6.3552 5.9830 -0.7611 0.6480 -0.0283
-3.2730 5.2461 6.4767 -0.7542 0.6412 0.1418
5.8728 -2.4813 0.5505 0.9940 0.0802 -0.0741
4.4488 -5.4715 2.1997 0.8841 0.0691 0.4622
-5.7550 3.0498 -0.8463 -0.9967 -0.0800 -0.0166
4.0136 -1.2939 7.5974 0.6142 0.6465 0.4526
-4.4655 -2.6823 -8.1958 -0.5208 -0.8526 -0.0440
-1.8630 -4.8781 -9.6758 -0.0248 -0.9956 -0.0902
1.5185 3.5078 9.9598 0.0248 0.9596 0.2803
2.8829 -6.9261 -5.5985 0.7555 -0.6423 0.1292
-0.4565 -7.7036 1.3643 0.2280 -0.1886 0.9552
3.2397 -5.4311 -6.4191 0.7560 -0.6442 -0.1156
5.8508 -1.7038 3.3841 0.9404 0.3350 0.0586
2.8192 1.5096 9.4834 0.3068 0.8755 0.3733
2.8767 7.8115 2.8109 0.1097 0.5791 -0.8078

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23461
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.907
_diffrn_reflns_theta_min         3.161
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 115.00   0.50    0.10    --   74.95  15.00  30.00   80
  2  ω     43.00 102.00   0.50    0.05    --   62.44  15.00  90.00  118
  3  ω     68.00 104.00   0.50    0.10    --   74.95  15.00 120.00   72
  4  ω     39.00 102.00   0.50    0.05    --   62.44  15.00-120.00  126
  5  ω     77.00 103.00   0.50    0.05    --   62.44  15.00-180.00   52
  6  ω     36.00  62.00   0.50    0.05    --   62.44  15.00-180.00   52
  7  ω     48.00 113.00   0.50    0.10    --   74.95  15.00-180.00  130
  8  ω     60.00 113.00   0.50    0.10    --   74.95  15.00 -90.00  106
  9  ω     52.00 115.00   0.50    0.10    --   74.95  15.00 -30.00  126
 10  ω     48.00  97.00   0.50    0.10    --   76.87-117.00  53.75   98
 11  ω     26.00  64.00   0.50    0.05    --   62.44-125.00 150.00   76
 12  ω     43.00  86.00   0.50    0.05    --   62.44-125.00  30.00   86
 13  ω     35.00  61.00   0.50    0.05    --   72.51-125.00  30.00   52
 14  ω     36.00  61.00   0.50    0.05    --   72.51-125.00  90.00   50
 15  ω     49.00  99.00   0.50    0.10    --   74.95-125.00 150.00  100
 16  ω     67.00  93.00   0.50    0.05    --   72.51-125.00  90.00   52
 17  ω     67.00  93.00   0.50    0.05    --   72.51-125.00  30.00   52
 18  ω     37.00  99.00   0.50    0.10    --   74.95-125.00   0.00  124
 19  ω     74.00  99.00   0.50    0.10    --   74.95-125.00 -60.00   50
 20  ω     74.00  99.00   0.50    0.10    --   74.95-125.00 -90.00   50
 21  ω     43.00  82.00   0.50    0.05    --   62.44-125.00-180.00   78
 22  ω     52.00 109.00   0.50    0.10    --   76.87-139.00-146.94  114
 23  ω     29.00  83.00   0.50    0.05    --   62.44-125.00 -60.00  108
 24  ω     74.00  99.00   0.50    0.10    --   74.95-125.00-120.00   50
 25  ω     53.00  97.00   0.50    0.10    --   76.87-118.00 -40.35   88
 26  ω     74.00  99.00   0.50    0.10    --   74.95-125.00  30.00   50
 27  ω     46.00  97.00   0.50    0.10    --   76.87-118.00 102.05  102
 28  ω   -106.00 -43.00   0.50    0.10    --  -74.00 144.00 151.55  126
 29  ω    -92.00 -31.00   0.50    0.05    --  -68.24 125.00 150.00  122
 30  ω    -63.00 -37.00   0.50    0.05    --  -64.34 125.00 120.00   52
 31  ω    -89.00 -46.00   0.50    0.05    --  -68.24 125.00   0.00   86
 32  ω    -88.00 -37.00   0.50    0.10    --  -74.00 110.00-101.87  102
 33  ω    -69.00 -44.00   0.50    0.05    --  -64.34 -15.00-150.00   50
 34  ω   -104.00 -77.00   0.50    0.05    --  -64.34 -15.00-150.00   54
 35  ω   -106.00 -42.00   0.50    0.05    --  -68.24 -15.00 -90.00  128
 36  ω   -100.00 -60.00   0.50    0.05    --  -68.24 -15.00   0.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1530480000
_diffrn_orient_matrix_UB_12      -0.0398744000
_diffrn_orient_matrix_UB_13      -0.0067992000
_diffrn_orient_matrix_UB_21      0.0219380000
_diffrn_orient_matrix_UB_22      0.0373211000
_diffrn_orient_matrix_UB_23      0.0798574000
_diffrn_orient_matrix_UB_31      -0.0648098000
_diffrn_orient_matrix_UB_32      -0.1067623000
_diffrn_orient_matrix_UB_33      0.0756259000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6827
_reflns_number_total             6987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.058
_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)+(0.0641P)²+1.2136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B), C12(H12A,
 H12B), C26(H26A,H26B), C27(H27A,H27B), C25(H25A,H25B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C24(H24A,H24B,H24C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41222(3) 0.25193(2) 0.38733(2) 0.01005(9) Uani 1 1 d . . . . .
Fe2 Fe 1.00419(3) 0.69113(3) 0.13410(2) 0.01094(9) Uani 1 1 d . . . . .
P5 P 0.39005(6) 0.08078(4) 0.39732(4) 0.01382(12) Uani 1 1 d . . . . .
P6 P 0.77210(6) 0.84470(4) 0.13279(4) 0.01421(12) Uani 1 1 d . . . . .
P10 P 1.00350(6) 0.86849(4) 0.10263(4) 0.01544(13) Uani 1 1 d . . . . .
P4 P 0.33149(6) 0.10770(5) 0.52860(4) 0.01730(13) Uani 1 1 d . . . . .
P1 P 0.20086(6) 0.12505(4) 0.34138(4) 0.01329(12) Uani 1 1 d . . . . .
P2 P 0.18199(6) 0.27427(5) 0.35388(4) 0.01775(13) Uani 1 1 d . . . . .
P3 P 0.19514(6) 0.23513(5) 0.49989(4) 0.01962(14) Uani 1 1 d . . . . .
P9 P 1.05575(7) 0.82191(5) -0.01805(4) 0.02337(15) Uani 1 1 d . . . . .
P7 P 0.75534(7) 0.68517(5) 0.14582(5) 0.02519(15) Uani 1 1 d . . . . .
P8 P 0.89193(8) 0.69975(5) 0.01029(5) 0.02926(17) Uani 1 1 d . . . . .
C18 C 1.0074(2) 0.57614(18) 0.26752(15) 0.0160(4) Uani 1 1 d . . . . .
C17 C 1.0300(2) 0.53341(17) 0.19395(16) 0.0162(4) Uani 1 1 d . . . . .
C19 C 1.1208(2) 0.65588(17) 0.24296(16) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.6319(2) 0.27299(17) 0.38615(16) 0.0151(4) Uani 1 1 d . . . . .
C16 C 1.1570(2) 0.58666(17) 0.12370(15) 0.0153(4) Uani 1 1 d . . . . .
C5 C 0.5261(2) 0.37174(18) 0.26418(16) 0.0161(4) Uani 1 1 d . . . . .
C3 C 0.5488(2) 0.34544(16) 0.41789(16) 0.0137(4) Uani 1 1 d . . . . .
C15 C 1.2134(2) 0.66271(18) 0.15402(16) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.4842(2) 0.40727(16) 0.34208(15) 0.0137(4) Uani 1 1 d . . . . .
C1 C 0.6167(2) 0.28861(17) 0.29172(16) 0.0158(4) Uani 1 1 d . . . . .
C28 C 0.6574(2) 0.93966(18) 0.06728(16) 0.0175(5) Uani 1 1 d . . . . .
H28A H 0.718420 0.995850 0.011842 0.021 Uiso 1 1 calc R U . . .
H28B H 0.589970 0.905063 0.043979 0.021 Uiso 1 1 calc R U . . .
C14 C 0.0466(3) 0.02861(19) 0.37103(16) 0.0186(5) Uani 1 1 d . . . . .
H14A H 0.067263 -0.040613 0.413050 0.022 Uiso 1 1 calc R U . . .
H14B H -0.042904 0.049765 0.404185 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3913(3) 0.49594(18) 0.34201(17) 0.0210(5) Uani 1 1 d . . . . .
H9A H 0.322360 0.500531 0.301426 0.032 Uiso 1 1 calc R U . . .
H9B H 0.453436 0.561166 0.317095 0.032 Uiso 1 1 calc R U . . .
H9C H 0.337622 0.483901 0.407462 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2508(3) 0.14305(19) 0.21366(16) 0.0214(5) Uani 1 1 d . . . . .
H11A H 0.213159 0.207136 0.174470 0.026 Uiso 1 1 calc R U . . .
H11B H 0.357738 0.147503 0.190815 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5404(3) 0.35839(19) 0.51140(17) 0.0208(5) Uani 1 1 d . . . . .
H8A H 0.448425 0.386907 0.529538 0.031 Uiso 1 1 calc R U . . .
H8B H 0.621942 0.406150 0.505197 0.031 Uiso 1 1 calc R U . . .
H8C H 0.545455 0.290617 0.560722 0.031 Uiso 1 1 calc R U . . .
C21 C 1.2229(3) 0.5646(2) 0.03577(18) 0.0288(6) Uani 1 1 d . . . . .
H21A H 1.289720 0.509686 0.051300 0.043 Uiso 1 1 calc R U . . .
H21B H 1.276572 0.627901 -0.013588 0.043 Uiso 1 1 calc R U . . .
H21C H 1.145686 0.541603 0.012064 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9382(3) 0.44484(19) 0.1940(2) 0.0277(6) Uani 1 1 d . . . . .
H22A H 0.958156 0.442547 0.129506 0.042 Uiso 1 1 calc R U . . .
H22B H 0.835111 0.454810 0.213499 0.042 Uiso 1 1 calc R U . . .
H22C H 0.961371 0.379261 0.238855 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6895(3) 0.2307(2) 0.23034(19) 0.0250(5) Uani 1 1 d . . . . .
H6A H 0.702227 0.159721 0.271131 0.037 Uiso 1 1 calc R U . . .
H6B H 0.784870 0.266603 0.193335 0.037 Uiso 1 1 calc R U . . .
H6C H 0.629039 0.228163 0.186549 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0281(3) 0.0252(2) 0.27516(18) 0.0239(5) Uani 1 1 d . . . . .
H13A H -0.015621 -0.043944 0.284569 0.029 Uiso 1 1 calc R U . . .
H13B H -0.036300 0.078672 0.247326 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1793(3) 0.0466(2) 0.20871(17) 0.0233(5) Uani 1 1 d . . . . .
H12A H 0.237705 -0.013634 0.229655 0.028 Uiso 1 1 calc R U . . .
H12B H 0.171676 0.059001 0.142385 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4869(3) 0.4193(2) 0.16932(16) 0.0257(5) Uani 1 1 d . . . . .
H10A H 0.486363 0.366749 0.140150 0.038 Uiso 1 1 calc R U . . .
H10B H 0.558591 0.477263 0.127384 0.038 Uiso 1 1 calc R U . . .
H10C H 0.390131 0.445145 0.178275 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7272(3) 0.19881(19) 0.4396(2) 0.0256(5) Uani 1 1 d . . . . .
H7A H 0.689128 0.180021 0.508548 0.038 Uiso 1 1 calc R U . . .
H7B H 0.826326 0.231936 0.421510 0.038 Uiso 1 1 calc R U . . .
H7C H 0.728631 0.135942 0.423852 0.038 Uiso 1 1 calc R U . . .
C24 C 1.1438(3) 0.7171(2) 0.30290(19) 0.0268(6) Uani 1 1 d . . . . .
H24A H 1.205111 0.680200 0.346388 0.040 Uiso 1 1 calc R U . . .
H24B H 1.049584 0.725137 0.340225 0.040 Uiso 1 1 calc R U . . .
H24C H 1.191793 0.785894 0.261265 0.040 Uiso 1 1 calc R U . . .
C20 C 1.3494(3) 0.7334(2) 0.1045(2) 0.0282(6) Uani 1 1 d . . . . .
H20A H 1.336122 0.799969 0.113324 0.042 Uiso 1 1 calc R U . . .
H20B H 1.370655 0.745229 0.036068 0.042 Uiso 1 1 calc R U . . .
H20C H 1.430571 0.701157 0.131657 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5468(3) 0.8985(2) 0.23854(18) 0.0287(6) Uani 1 1 d . . . . .
H26A H 0.473646 0.843638 0.244827 0.034 Uiso 1 1 calc R U . . .
H26B H 0.510867 0.928018 0.288393 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5728(3) 0.9834(2) 0.1394(2) 0.0291(6) Uani 1 1 d . . . . .
H27A H 0.629076 1.044787 0.137787 0.035 Uiso 1 1 calc R U . . .
H27B H 0.478652 1.005427 0.123426 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8910(3) 0.5378(2) 0.35804(18) 0.0317(6) Uani 1 1 d . . . . .
H23A H 0.869425 0.594599 0.381749 0.048 Uiso 1 1 calc R U . . .
H23B H 0.924732 0.480229 0.406273 0.048 Uiso 1 1 calc R U . . .
H23C H 0.802858 0.513490 0.345264 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6929(3) 0.8531(2) 0.24954(17) 0.0281(6) Uani 1 1 d . . . . .
H25A H 0.678656 0.783445 0.300972 0.034 Uiso 1 1 calc R U . . .
H25B H 0.756234 0.899324 0.264487 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P5 2.3180(6) . ?
Fe1 P4 2.3392(7) . ?
Fe1 P2 2.3318(6) . ?
Fe1 P3 2.3347(6) . ?
Fe1 C2 2.089(2) . ?
Fe1 C5 2.092(2) . ?
Fe1 C3 2.059(2) . ?
Fe1 C4 2.069(2) . ?
Fe1 C1 2.099(2) . ?
Fe2 P10 2.3192(6) . ?
Fe2 P9 2.3382(7) . ?
Fe2 P7 2.3157(7) . ?
Fe2 P8 2.3347(7) . ?
Fe2 C18 2.104(2) . ?
Fe2 C17 2.075(2) . ?
Fe2 C19 2.108(2) . ?
Fe2 C16 2.060(2) . ?
Fe2 C15 2.077(2) . ?
P5 P4 2.1385(8) . ?
P5 P1 2.1383(8) . ?
P6 P10 2.1337(8) . ?
P6 P7 2.1410(8) . ?
P6 C28 1.849(2) . ?
P6 C25 1.836(2) . ?
P10 P9 2.1346(8) . ?
P4 P3 2.1498(9) . ?
P1 P2 2.1388(8) . ?
P1 C14 1.841(2) . ?
P1 C11 1.843(2) . ?
P2 P3 2.1434(9) . ?
P9 P8 2.1491(11) . ?
P7 P8 2.1449(11) . ?
C18 C17 1.430(3) . ?
C18 C19 1.426(3) . ?
C18 C23 1.499(3) . ?
C17 C16 1.425(3) . ?
C17 C22 1.499(3) . ?
C19 C15 1.429(3) . ?
C19 C24 1.500(3) . ?
C2 C3 1.427(3) . ?
C2 C1 1.428(3) . ?
C2 C7 1.498(3) . ?
C16 C15 1.434(3) . ?
C16 C21 1.497(3) . ?
C5 C4 1.431(3) . ?
C5 C1 1.424(3) . ?
C5 C10 1.496(3) . ?
C3 C4 1.430(3) . ?
C3 C8 1.496(3) . ?
C15 C20 1.495(3) . ?
C4 C9 1.504(3) . ?
C1 C6 1.503(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.527(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.536(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(4) . ?
C26 C25 1.530(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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
P5 Fe1 P4 54.67(2) . . ?
P5 Fe1 P2 89.39(2) . . ?
P5 Fe1 P3 93.87(2) . . ?
P2 Fe1 P4 94.02(2) . . ?
P2 Fe1 P3 54.69(2) . . ?
P3 Fe1 P4 54.77(2) . . ?
C2 Fe1 P5 102.29(6) . . ?
C2 Fe1 P4 101.89(6) . . ?
C2 Fe1 P2 163.79(6) . . ?
C2 Fe1 P3 134.13(7) . . ?
C2 Fe1 C5 67.06(9) . . ?
C2 Fe1 C1 39.86(9) . . ?
C5 Fe1 P5 122.69(6) . . ?
C5 Fe1 P4 168.47(7) . . ?
C5 Fe1 P2 97.22(7) . . ?
C5 Fe1 P3 135.23(7) . . ?
C5 Fe1 C1 39.74(9) . . ?
C3 Fe1 P5 138.11(6) . . ?
C3 Fe1 P4 106.29(6) . . ?
C3 Fe1 P2 131.61(6) . . ?
C3 Fe1 P3 103.27(6) . . ?
C3 Fe1 C2 40.23(8) . . ?
C3 Fe1 C5 67.78(9) . . ?
C3 Fe1 C4 40.55(8) . . ?
C3 Fe1 C1 67.53(9) . . ?
C4 Fe1 P5 161.88(6) . . ?
C4 Fe1 P4 140.18(6) . . ?
C4 Fe1 P2 98.20(6) . . ?
C4 Fe1 P3 103.96(6) . . ?
C4 Fe1 C2 67.46(8) . . ?
C4 Fe1 C5 40.22(8) . . ?
C4 Fe1 C1 67.27(8) . . ?
C1 Fe1 P5 95.16(6) . . ?
C1 Fe1 P4 129.30(7) . . ?
C1 Fe1 P2 128.82(7) . . ?
C1 Fe1 P3 170.33(6) . . ?
P10 Fe2 P9 54.56(2) . . ?
P10 Fe2 P8 93.78(2) . . ?
P7 Fe2 P10 88.61(2) . . ?
P7 Fe2 P9 93.70(3) . . ?
P7 Fe2 P8 54.93(3) . . ?
P8 Fe2 P9 54.76(3) . . ?
C18 Fe2 P10 125.24(7) . . ?
C18 Fe2 P9 167.45(7) . . ?
C18 Fe2 P7 98.85(6) . . ?
C18 Fe2 P8 134.27(7) . . ?
C18 Fe2 C19 39.58(9) . . ?
C17 Fe2 P10 163.67(7) . . ?
C17 Fe2 P9 137.50(7) . . ?
C17 Fe2 P7 100.00(7) . . ?
C17 Fe2 P8 102.53(7) . . ?
C17 Fe2 C18 40.01(9) . . ?
C17 Fe2 C19 67.09(9) . . ?
C17 Fe2 C15 67.58(9) . . ?
C19 Fe2 P10 96.72(6) . . ?
C19 Fe2 P9 129.58(7) . . ?
C19 Fe2 P7 129.62(7) . . ?
C19 Fe2 P8 168.59(6) . . ?
C16 Fe2 P10 136.98(7) . . ?
C16 Fe2 P9 103.88(6) . . ?
C16 Fe2 P7 132.85(7) . . ?
C16 Fe2 P8 101.60(6) . . ?
C16 Fe2 C18 67.44(9) . . ?
C16 Fe2 C17 40.30(9) . . ?
C16 Fe2 C19 67.54(8) . . ?
C16 Fe2 C15 40.57(9) . . ?
C15 Fe2 P10 101.76(7) . . ?
C15 Fe2 P9 100.47(7) . . ?
C15 Fe2 P7 165.58(7) . . ?
C15 Fe2 P8 132.99(7) . . ?
C15 Fe2 C18 67.01(9) . . ?
C15 Fe2 C19 39.91(9) . . ?
P4 P5 Fe1 63.17(2) . . ?
P1 P5 Fe1 84.71(2) . . ?
P1 P5 P4 100.85(3) . . ?
P10 P6 P7 98.46(3) . . ?
C28 P6 P10 123.16(8) . . ?
C28 P6 P7 121.00(8) . . ?
C25 P6 P10 109.82(9) . . ?
C25 P6 P7 108.84(10) . . ?
C25 P6 C28 95.10(11) . . ?
P6 P10 Fe2 86.11(3) . . ?
P6 P10 P9 98.88(3) . . ?
P9 P10 Fe2 63.17(2) . . ?
P5 P4 Fe1 62.16(2) . . ?
P5 P4 P3 104.87(3) . . ?
P3 P4 Fe1 62.51(2) . . ?
P5 P1 P2 99.75(3) . . ?
C14 P1 P5 120.49(8) . . ?
C14 P1 P2 124.51(8) . . ?
C14 P1 C11 94.84(11) . . ?
C11 P1 P5 107.00(8) . . ?
C11 P1 P2 108.95(8) . . ?
P1 P2 Fe1 84.36(3) . . ?
P1 P2 P3 100.42(3) . . ?
P3 P2 Fe1 62.73(2) . . ?
P4 P3 Fe1 62.72(2) . . ?
P2 P3 Fe1 62.59(2) . . ?
P2 P3 P4 105.47(3) . . ?
P10 P9 Fe2 62.27(2) . . ?
P10 P9 P8 104.96(4) . . ?
P8 P9 Fe2 62.54(3) . . ?
P6 P7 Fe2 86.03(3) . . ?
P6 P7 P8 98.86(3) . . ?
P8 P7 Fe2 62.98(3) . . ?
P9 P8 Fe2 62.70(2) . . ?
P7 P8 Fe2 62.09(3) . . ?
P7 P8 P9 104.50(4) . . ?
C17 C18 Fe2 68.91(12) . . ?
C17 C18 C23 125.5(2) . . ?
C19 C18 Fe2 70.39(12) . . ?
C19 C18 C17 108.10(19) . . ?
C19 C18 C23 126.2(2) . . ?
C23 C18 Fe2 129.73(17) . . ?
C18 C17 Fe2 71.08(12) . . ?
C18 C17 C22 125.3(2) . . ?
C16 C17 Fe2 69.28(12) . . ?
C16 C17 C18 108.18(19) . . ?
C16 C17 C22 126.5(2) . . ?
C22 C17 Fe2 127.22(16) . . ?
C18 C19 Fe2 70.04(12) . . ?
C18 C19 C15 107.88(19) . . ?
C18 C19 C24 125.9(2) . . ?
C15 C19 Fe2 68.84(12) . . ?
C15 C19 C24 126.1(2) . . ?
C24 C19 Fe2 129.40(16) . . ?
C3 C2 Fe1 68.76(12) . . ?
C3 C2 C1 108.12(19) . . ?
C3 C2 C7 125.9(2) . . ?
C1 C2 Fe1 70.43(13) . . ?
C1 C2 C7 125.8(2) . . ?
C7 C2 Fe1 129.73(16) . . ?
C17 C16 Fe2 70.42(12) . . ?
C17 C16 C15 107.74(19) . . ?
C17 C16 C21 126.1(2) . . ?
C15 C16 Fe2 70.33(12) . . ?
C15 C16 C21 126.1(2) . . ?
C21 C16 Fe2 126.35(16) . . ?
C4 C5 Fe1 69.01(12) . . ?
C4 C5 C10 124.9(2) . . ?
C1 C5 Fe1 70.38(12) . . ?
C1 C5 C4 107.90(19) . . ?
C1 C5 C10 127.1(2) . . ?
C10 C5 Fe1 128.75(17) . . ?
C2 C3 Fe1 71.01(12) . . ?
C2 C3 C4 107.81(19) . . ?
C2 C3 C8 125.4(2) . . ?
C4 C3 Fe1 70.08(12) . . ?
C4 C3 C8 126.6(2) . . ?
C8 C3 Fe1 127.65(16) . . ?
C19 C15 Fe2 71.25(12) . . ?
C19 C15 C16 108.1(2) . . ?
C19 C15 C20 125.5(2) . . ?
C16 C15 Fe2 69.10(12) . . ?
C16 C15 C20 126.4(2) . . ?
C20 C15 Fe2 127.67(17) . . ?
C5 C4 Fe1 70.77(12) . . ?
C5 C4 C9 125.3(2) . . ?
C3 C4 Fe1 69.37(12) . . ?
C3 C4 C5 108.02(19) . . ?
C3 C4 C9 126.7(2) . . ?
C9 C4 Fe1 126.50(16) . . ?
C2 C1 Fe1 69.70(13) . . ?
C2 C1 C6 125.8(2) . . ?
C5 C1 Fe1 69.88(12) . . ?
C5 C1 C2 108.14(19) . . ?
C5 C1 C6 126.0(2) . . ?
C6 C1 Fe1 128.25(16) . . ?
P6 C28 H28A 110.6 . . ?
P6 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C27 C28 P6 105.49(16) . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
P1 C14 H14A 110.6 . . ?
P1 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C13 C14 P1 105.91(16) . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C11 H11A 110.9 . . ?
P1 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 P1 104.40(16) . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 C14 107.25(19) . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
C11 C12 C13 106.9(2) . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C27 C26 C25 106.9(2) . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C26 C27 C28 108.2(2) . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P6 C25 H25A 110.9 . . ?
P6 C25 H25B 110.9 . . ?
C26 C25 P6 104.30(16) . . ?
C26 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C2 C3 C4 -60.73(15) . . . . ?
Fe1 C2 C3 C8 123.2(2) . . . . ?
Fe1 C2 C1 C5 59.53(16) . . . . ?
Fe1 C2 C1 C6 -123.2(2) . . . . ?
Fe1 C5 C4 C3 59.61(15) . . . . ?
Fe1 C5 C4 C9 -121.7(2) . . . . ?
Fe1 C5 C1 C2 -59.42(15) . . . . ?
Fe1 C5 C1 C6 123.3(2) . . . . ?
Fe1 C3 C4 C5 -60.49(16) . . . . ?
Fe1 C3 C4 C9 120.8(2) . . . . ?
Fe2 C18 C17 C16 59.59(15) . . . . ?
Fe2 C18 C17 C22 -122.7(2) . . . . ?
Fe2 C18 C19 C15 -58.62(15) . . . . ?
Fe2 C18 C19 C24 124.8(2) . . . . ?
Fe2 C17 C16 C15 60.73(14) . . . . ?
Fe2 C17 C16 C21 -121.3(2) . . . . ?
Fe2 C19 C15 C16 -59.51(15) . . . . ?
Fe2 C19 C15 C20 123.4(2) . . . . ?
Fe2 C16 C15 C19 60.87(15) . . . . ?
Fe2 C16 C15 C20 -122.1(2) . . . . ?
P5 P1 C14 C13 -120.33(15) . . . . ?
P5 P1 C11 C12 104.65(16) . . . . ?
P6 C28 C27 C26 -31.4(3) . . . . ?
P10 P6 C28 C27 -111.37(16) . . . . ?
P10 P6 C25 C26 147.74(17) . . . . ?
P1 C14 C13 C12 32.4(2) . . . . ?
P1 C11 C12 C13 41.3(2) . . . . ?
P2 P1 C14 C13 109.64(15) . . . . ?
P2 P1 C11 C12 -148.36(14) . . . . ?
P7 P6 C28 C27 121.94(16) . . . . ?
P7 P6 C25 C26 -105.51(19) . . . . ?
C18 C17 C16 Fe2 -60.72(15) . . . . ?
C18 C17 C16 C15 0.0(2) . . . . ?
C18 C17 C16 C21 178.0(2) . . . . ?
C18 C19 C15 Fe2 59.37(15) . . . . ?
C18 C19 C15 C16 -0.1(2) . . . . ?
C18 C19 C15 C20 -177.2(2) . . . . ?
C17 C18 C19 Fe2 58.78(15) . . . . ?
C17 C18 C19 C15 0.2(2) . . . . ?
C17 C18 C19 C24 -176.4(2) . . . . ?
C17 C16 C15 Fe2 -60.79(15) . . . . ?
C17 C16 C15 C19 0.1(2) . . . . ?
C17 C16 C15 C20 177.1(2) . . . . ?
C19 C18 C17 Fe2 -59.70(15) . . . . ?
C19 C18 C17 C16 -0.1(2) . . . . ?
C19 C18 C17 C22 177.6(2) . . . . ?
C2 C3 C4 Fe1 61.32(15) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C9 -177.9(2) . . . . ?
C3 C2 C1 Fe1 -58.61(15) . . . . ?
C3 C2 C1 C5 0.9(3) . . . . ?
C3 C2 C1 C6 178.2(2) . . . . ?
C4 C5 C1 Fe1 59.02(15) . . . . ?
C4 C5 C1 C2 -0.4(3) . . . . ?
C4 C5 C1 C6 -177.7(2) . . . . ?
C1 C2 C3 Fe1 59.65(16) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C1 C2 C3 C8 -177.1(2) . . . . ?
C1 C5 C4 Fe1 -59.88(15) . . . . ?
C1 C5 C4 C3 -0.3(3) . . . . ?
C1 C5 C4 C9 178.5(2) . . . . ?
C28 P6 C25 C26 19.7(2) . . . . ?
C14 P1 C11 C12 -19.29(18) . . . . ?
C14 C13 C12 C11 -48.9(3) . . . . ?
C11 P1 C14 C13 -7.35(18) . . . . ?
C8 C3 C4 Fe1 -122.7(2) . . . . ?
C8 C3 C4 C5 176.8(2) . . . . ?
C8 C3 C4 C9 -1.9(4) . . . . ?
C21 C16 C15 Fe2 121.2(2) . . . . ?
C21 C16 C15 C19 -177.9(2) . . . . ?
C21 C16 C15 C20 -0.9(4) . . . . ?
C22 C17 C16 Fe2 121.6(2) . . . . ?
C22 C17 C16 C15 -177.6(2) . . . . ?
C22 C17 C16 C21 0.4(4) . . . . ?
C10 C5 C4 Fe1 123.4(2) . . . . ?
C10 C5 C4 C3 -177.0(2) . . . . ?
C10 C5 C4 C9 1.7(4) . . . . ?
C10 C5 C1 Fe1 -124.3(2) . . . . ?
C10 C5 C1 C2 176.3(2) . . . . ?
C10 C5 C1 C6 -1.0(4) . . . . ?
C7 C2 C3 Fe1 -124.4(2) . . . . ?
C7 C2 C3 C4 174.9(2) . . . . ?
C7 C2 C3 C8 -1.2(4) . . . . ?
C7 C2 C1 Fe1 125.5(2) . . . . ?
C7 C2 C1 C5 -175.0(2) . . . . ?
C7 C2 C1 C6 2.3(4) . . . . ?
C24 C19 C15 Fe2 -124.1(2) . . . . ?
C24 C19 C15 C16 176.4(2) . . . . ?
C24 C19 C15 C20 -0.7(4) . . . . ?
C27 C26 C25 P6 -40.9(3) . . . . ?
C23 C18 C17 Fe2 124.5(2) . . . . ?
C23 C18 C17 C16 -175.9(2) . . . . ?
C23 C18 C17 C22 1.8(4) . . . . ?
C23 C18 C19 Fe2 -125.5(2) . . . . ?
C23 C18 C19 C15 175.9(2) . . . . ?
C23 C18 C19 C24 -0.7(4) . . . . ?
C25 P6 C28 C27 6.34(19) . . . . ?
C25 C26 C27 C28 48.2(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 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_abs_gaus_error5_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2232606'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H21 Fe P5'
_chemical_formula_sum            'C13 H21 Fe P5'
_chemical_formula_weight         388.00
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13H21FeP5
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.47550(10)
_cell_length_b                   8.84210(10)
_cell_length_c                   22.8473(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1712.20(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6791
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.0080
_cell_measurement_theta_min      3.8680
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.127
_exptl_absorpt_coefficient_mu    11.350
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 -1 0.0850
1 6 -2 0.1284
1 3 -12 0.1256
5 -2 3 0.0428
1 -6 -2 0.0815
5 -1 4 0.0429
3 0 12 0.0950
3 3 10 0.0991
0 0 15 0.1383
0 1 -14 0.1521
0 4 9 0.1068
-3 1 13 0.1236
-1 5 9 0.1028
-5 2 4 0.0473
-3 5 4 0.0754
-4 -4 0 0.0845
-5 3 -2 0.0385
4 1 -11 0.0988
3 -2 -12 0.1176
-5 2 -1 0.0292
5 -2 -3 0.0569
3 -5 -4 0.0668
5 -1 -2 0.0672

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.8099 -5.6709 -0.7777 -0.0817 0.1408 0.9867
0.8037 5.6155 -2.2069 0.1747 -0.3117 -0.9340
0.5048 3.4844 -11.7075 0.4338 -0.7917 -0.4300
4.9468 -2.2153 3.0517 0.7095 0.6743 0.2050
0.6547 -5.6391 -2.1148 0.1957 0.1802 0.9640
5.2061 -1.1521 3.7673 0.7242 0.6895 0.0091
3.3691 -0.1626 11.7216 0.1748 0.9582 -0.2267
2.6202 3.4546 9.5159 0.1082 0.6097 -0.7852
-0.2636 0.2772 14.7900 -0.5078 0.8231 -0.2542
0.4741 1.2245 -14.4284 0.5239 -0.8517 -0.0093
0.4557 4.4520 9.2754 -0.2368 0.3769 -0.8955
-2.8372 0.8169 12.5172 -0.8528 0.4598 -0.2477
-0.9079 4.5296 8.7607 -0.4403 0.2335 -0.8670
-5.0096 1.9012 3.6390 -0.9282 -0.2779 -0.2474
-2.9857 4.5205 4.2930 -0.6343 -0.1926 -0.7487
-4.1970 -3.7168 -0.2809 -0.6505 -0.1904 0.7352
-4.5297 3.1270 -2.3314 -0.6689 -0.6392 -0.3795
3.6386 1.1131 -10.7402 0.9177 -0.3777 -0.1232
3.0004 -1.7123 -11.6012 0.8541 -0.3539 0.3812
-4.9694 2.4467 -0.6360 -0.7899 -0.5464 -0.2784
5.1642 -1.6520 -2.7888 0.9253 0.3285 0.1892
2.9279 -4.6136 -3.9040 0.6132 0.2146 0.7602
5.4112 -0.5871 -2.1996 0.9420 0.3354 -0.0048

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8327
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.258
_diffrn_reflns_theta_min         3.870
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  58.00   0.50    0.10    --   62.57  15.00 150.00   54
  2  ω     63.00  98.00   0.50    0.10    --   62.57  15.00 150.00   70
  3  ω     46.00 120.00   0.50    0.22    --   75.21  15.00  60.00  148
  4  ω     51.00 107.00   0.50    0.22    --   75.21  15.00-180.00  112
  5  ω    -67.00 -37.00   0.50    0.10    --  -64.16 -15.00-180.00   60
  6  ω   -108.00 -83.00   0.50    0.10    --  -64.16 -15.00-180.00   50
  7  ω     53.00  80.00   0.50    0.22    --   75.63 -95.00-120.00   54
  8  ω     60.00  85.00   0.50    0.22    --   75.63-110.00  71.00   50
  9  ω     40.00  65.00   0.50    0.22    --   75.21-110.00  71.00   50
 10  ω     51.00  76.00   0.50    0.10    --   62.57-110.00  71.00   50
 11  ω     38.00  99.00   0.50    0.22    --   75.21-125.00 120.00  122
 12  ω     39.00  78.00   0.50    0.22    --   75.63 -95.00 120.00   78
 13  ω    -86.00 -42.00   0.50    0.10    --  -70.24 110.00 165.00   88
 14  ω    -55.00 -29.00   0.50    0.10    --  -64.16 110.00 165.00   52
 15  ω    -99.00 -66.00   0.50    0.10    --  -70.24 125.00-120.00   66
 16  ω    -56.00 -30.00   0.50    0.10    --  -70.24 125.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1608735000
_diffrn_orient_matrix_UB_12      -0.0042576000
_diffrn_orient_matrix_UB_13      -0.0313853000
_diffrn_orient_matrix_UB_21      0.0807299000
_diffrn_orient_matrix_UB_22      -0.0442975000
_diffrn_orient_matrix_UB_23      0.0579247000
_diffrn_orient_matrix_UB_31      -0.0250500000
_diffrn_orient_matrix_UB_32      -0.1684253000
_diffrn_orient_matrix_UB_33      -0.0144740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                3167
_reflns_number_total             3197
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 1194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28196(5) 0.58290(5) 0.35670(2) 0.01526(13) Uani 1 1 d . . . . .
P2 P 0.40028(10) 0.35783(8) 0.38470(4) 0.02172(18) Uani 1 1 d . . . . .
P1 P 0.29095(10) 0.41106(9) 0.46588(3) 0.02396(19) Uani 1 1 d . . . . .
P3 P 0.20293(10) 0.34099(9) 0.32694(4) 0.02305(18) Uani 1 1 d . . . . .
P4 P 0.02472(10) 0.48604(9) 0.36222(4) 0.02541(19) Uani 1 1 d . . . . .
P5 P 0.12457(10) 0.58025(10) 0.44012(4) 0.0259(2) Uani 1 1 d . . . . .
C5 C 0.3502(4) 0.8113(3) 0.36426(13) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.4547(4) 0.6436(3) 0.29711(13) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.3037(4) 0.6900(3) 0.27636(14) 0.0212(6) Uani 1 1 d . . . . .
C4 C 0.4830(4) 0.7185(3) 0.35188(14) 0.0198(6) Uani 1 1 d . . . . .
C1 C 0.2387(4) 0.7935(3) 0.31796(14) 0.0207(6) Uani 1 1 d . . . . .
C8 C 0.5678(4) 0.5415(4) 0.26601(17) 0.0298(8) Uani 1 1 d . . . . .
H8A H 0.635398 0.490730 0.294723 0.045 Uiso 1 1 calc R U . . .
H8B H 0.633270 0.601310 0.239277 0.045 Uiso 1 1 calc R U . . .
H8C H 0.508803 0.465681 0.243665 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0847(4) 0.8764(4) 0.31288(17) 0.0296(8) Uani 1 1 d . . . . .
H6A H 0.013001 0.819209 0.287529 0.044 Uiso 1 1 calc R U . . .
H6B H 0.103212 0.976691 0.296005 0.044 Uiso 1 1 calc R U . . .
H6C H 0.037446 0.887253 0.351799 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2732(5) 0.2830(4) 0.53042(15) 0.0333(8) Uani 1 1 d . . . . .
H11A H 0.163596 0.269743 0.544470 0.040 Uiso 1 1 calc R U . . .
H11B H 0.326117 0.184143 0.525183 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2318(5) 0.6472(4) 0.21893(14) 0.0296(7) Uani 1 1 d . . . . .
H7A H 0.260563 0.542819 0.209299 0.044 Uiso 1 1 calc R U . . .
H7B H 0.270878 0.715214 0.188316 0.044 Uiso 1 1 calc R U . . .
H7C H 0.116684 0.655679 0.221536 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3362(4) 0.9180(4) 0.41506(15) 0.0266(7) Uani 1 1 d . . . . .
H10A H 0.224559 0.932242 0.424816 0.040 Uiso 1 1 calc R U . . .
H10B H 0.383024 1.015676 0.404617 0.040 Uiso 1 1 calc R U . . .
H10C H 0.391752 0.875785 0.448942 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4305(5) 0.4991(4) 0.51693(15) 0.0315(8) Uani 1 1 d . . . . .
H13A H 0.542568 0.481091 0.506817 0.038 Uiso 1 1 calc R U . . .
H13B H 0.410503 0.607959 0.523755 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6325(4) 0.7112(4) 0.38694(17) 0.0302(7) Uani 1 1 d . . . . .
H9A H 0.611265 0.743644 0.427190 0.045 Uiso 1 1 calc R U . . .
H9B H 0.711616 0.778006 0.369366 0.045 Uiso 1 1 calc R U . . .
H9C H 0.672187 0.607082 0.387160 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3689(7) 0.3963(5) 0.56607(17) 0.0488(12) Uani 1 1 d . . . . .
H12A H 0.456153 0.346557 0.587499 0.059 Uiso 1 1 calc R U . . .
H12B H 0.301774 0.452594 0.594057 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.3185(8) . ?
Fe1 P3 2.3422(8) . ?
Fe1 P4 2.3458(9) . ?
Fe1 P5 2.3264(9) . ?
Fe1 C5 2.108(3) . ?
Fe1 C3 2.070(3) . ?
Fe1 C2 2.073(3) . ?
Fe1 C4 2.086(3) . ?
Fe1 C1 2.094(3) . ?
P2 P1 2.1261(12) . ?
P2 P3 2.1358(12) . ?
P1 P5 2.1384(12) . ?
P1 C11 1.865(3) . ?
P1 C13 1.835(4) . ?
P3 P4 2.1392(12) . ?
P4 P5 2.1396(12) . ?
C5 C4 1.421(4) . ?
C5 C1 1.427(4) . ?
C5 C10 1.500(4) . ?
C3 C2 1.424(5) . ?
C3 C4 1.436(4) . ?
C3 C8 1.497(4) . ?
C2 C1 1.430(4) . ?
C2 C7 1.496(4) . ?
C4 C9 1.500(4) . ?
C1 C6 1.501(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.536(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
P2 Fe1 P3 54.55(3) . . ?
P2 Fe1 P4 94.23(3) . . ?
P2 Fe1 P5 90.76(3) . . ?
P3 Fe1 P4 54.30(3) . . ?
P5 Fe1 P3 93.71(3) . . ?
P5 Fe1 P4 54.51(3) . . ?
C5 Fe1 P2 132.93(9) . . ?
C5 Fe1 P3 167.75(9) . . ?
C5 Fe1 P4 126.91(9) . . ?
C5 Fe1 P5 95.74(9) . . ?
C3 Fe1 P2 95.65(9) . . ?
C3 Fe1 P3 104.37(9) . . ?
C3 Fe1 P4 141.93(10) . . ?
C3 Fe1 P5 161.25(9) . . ?
C3 Fe1 C5 67.12(12) . . ?
C3 Fe1 C2 40.21(13) . . ?
C3 Fe1 C4 40.42(12) . . ?
C3 Fe1 C1 67.36(12) . . ?
C2 Fe1 P2 126.70(9) . . ?
C2 Fe1 P3 100.68(9) . . ?
C2 Fe1 P4 107.27(10) . . ?
C2 Fe1 P5 141.34(10) . . ?
C2 Fe1 C5 67.09(12) . . ?
C2 Fe1 C4 67.56(12) . . ?
C2 Fe1 C1 40.14(12) . . ?
C4 Fe1 P2 98.90(9) . . ?
C4 Fe1 P3 137.99(9) . . ?
C4 Fe1 P4 166.33(9) . . ?
C4 Fe1 P5 121.15(9) . . ?
C4 Fe1 C5 39.60(12) . . ?
C4 Fe1 C1 67.02(12) . . ?
C1 Fe1 P2 162.87(9) . . ?
C1 Fe1 P3 129.74(9) . . ?
C1 Fe1 P4 100.64(9) . . ?
C1 Fe1 P5 104.76(9) . . ?
C1 Fe1 C5 39.71(12) . . ?
P1 P2 Fe1 82.08(4) . . ?
P1 P2 P3 102.31(5) . . ?
P3 P2 Fe1 63.29(3) . . ?
P2 P1 P5 101.66(4) . . ?
C11 P1 P2 126.19(14) . . ?
C11 P1 P5 126.09(14) . . ?
C13 P1 P2 111.56(13) . . ?
C13 P1 P5 107.67(13) . . ?
C13 P1 C11 78.86(17) . . ?
P2 P3 Fe1 62.16(3) . . ?
P2 P3 P4 106.16(5) . . ?
P4 P3 Fe1 62.94(3) . . ?
P3 P4 Fe1 62.77(3) . . ?
P3 P4 P5 105.52(5) . . ?
P5 P4 Fe1 62.29(3) . . ?
P1 P5 Fe1 81.63(4) . . ?
P1 P5 P4 102.56(5) . . ?
P4 P5 Fe1 63.21(3) . . ?
C4 C5 Fe1 69.36(16) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 C10 125.5(3) . . ?
C1 C5 Fe1 69.61(16) . . ?
C1 C5 C10 126.2(3) . . ?
C10 C5 Fe1 130.1(2) . . ?
C2 C3 Fe1 70.03(17) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 C8 126.2(3) . . ?
C4 C3 Fe1 70.40(17) . . ?
C4 C3 C8 125.8(3) . . ?
C8 C3 Fe1 127.5(2) . . ?
C3 C2 Fe1 69.76(17) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 C7 125.9(3) . . ?
C1 C2 Fe1 70.71(17) . . ?
C1 C2 C7 126.0(3) . . ?
C7 C2 Fe1 128.7(2) . . ?
C5 C4 Fe1 71.04(17) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 C9 126.0(3) . . ?
C3 C4 Fe1 69.18(17) . . ?
C3 C4 C9 125.9(3) . . ?
C9 C4 Fe1 129.5(2) . . ?
C5 C1 Fe1 70.68(17) . . ?
C5 C1 C2 107.9(3) . . ?
C5 C1 C6 125.4(3) . . ?
C2 C1 Fe1 69.16(17) . . ?
C2 C1 C6 126.6(3) . . ?
C6 C1 Fe1 128.2(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C11 H11A 113.8 . . ?
P1 C11 H11B 113.8 . . ?
H11A C11 H11B 111.1 . . ?
C12 C11 P1 88.9(2) . . ?
C12 C11 H11A 113.8 . . ?
C12 C11 H11B 113.8 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C13 H13A 113.7 . . ?
P1 C13 H13B 113.7 . . ?
H13A C13 H13B 110.9 . . ?
C12 C13 P1 89.7(2) . . ?
C12 C13 H13A 113.7 . . ?
C12 C13 H13B 113.7 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 C13 100.3(3) . . ?
C11 C12 H12A 111.7 . . ?
C11 C12 H12B 111.7 . . ?
C13 C12 H12A 111.7 . . ?
C13 C12 H12B 111.7 . . ?
H12A C12 H12B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C5 C4 C3 59.6(2) . . . . ?
Fe1 C5 C4 C9 -125.6(3) . . . . ?
Fe1 C5 C1 C2 -59.3(2) . . . . ?
Fe1 C5 C1 C6 123.7(3) . . . . ?
Fe1 C3 C2 C1 60.7(2) . . . . ?
Fe1 C3 C2 C7 -123.8(3) . . . . ?
Fe1 C3 C4 C5 -60.8(2) . . . . ?
Fe1 C3 C4 C9 124.5(3) . . . . ?
Fe1 C2 C1 C5 60.3(2) . . . . ?
Fe1 C2 C1 C6 -122.8(3) . . . . ?
P2 P1 C11 C12 119.0(3) . . . . ?
P2 P1 C13 C12 -134.9(2) . . . . ?
P1 C11 C12 C13 -12.3(3) . . . . ?
P1 C13 C12 C11 12.5(3) . . . . ?
P5 P1 C11 C12 -93.5(3) . . . . ?
P5 P1 C13 C12 114.3(2) . . . . ?
C3 C2 C1 Fe1 -60.1(2) . . . . ?
C3 C2 C1 C5 0.2(3) . . . . ?
C3 C2 C1 C6 177.1(3) . . . . ?
C2 C3 C4 Fe1 60.3(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C9 -175.3(3) . . . . ?
C4 C5 C1 Fe1 58.8(2) . . . . ?
C4 C5 C1 C2 -0.6(3) . . . . ?
C4 C5 C1 C6 -177.5(3) . . . . ?
C4 C3 C2 Fe1 -60.5(2) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C4 C3 C2 C7 175.8(3) . . . . ?
C1 C5 C4 Fe1 -58.9(2) . . . . ?
C1 C5 C4 C3 0.7(3) . . . . ?
C1 C5 C4 C9 175.4(3) . . . . ?
C8 C3 C2 Fe1 122.5(3) . . . . ?
C8 C3 C2 C1 -176.9(3) . . . . ?
C8 C3 C2 C7 -1.3(5) . . . . ?
C8 C3 C4 Fe1 -122.7(3) . . . . ?
C8 C3 C4 C5 176.5(3) . . . . ?
C8 C3 C4 C9 1.8(5) . . . . ?
C11 P1 C13 C12 -10.2(3) . . . . ?
C7 C2 C1 Fe1 124.4(3) . . . . ?
C7 C2 C1 C5 -175.3(3) . . . . ?
C7 C2 C1 C6 1.5(5) . . . . ?
C10 C5 C4 Fe1 125.2(3) . . . . ?
C10 C5 C4 C3 -175.2(3) . . . . ?
C10 C5 C4 C9 -0.4(5) . . . . ?
C10 C5 C1 Fe1 -125.4(3) . . . . ?
C10 C5 C1 C2 175.3(3) . . . . ?
C10 C5 C1 C6 -1.6(5) . . . . ?
C13 P1 C11 C12 10.3(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 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# 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_res900_p5c6_op_abs
_database_code_depnum_ccdc_archive 'CCDC 2232609'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H27 Fe P5'
_chemical_formula_sum            'C16 H27 Fe P5'
_chemical_formula_weight         430.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H26FeP5
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.2930(3)
_cell_length_b                   14.8439(5)
_cell_length_c                   14.4562(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1994.14(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12148
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      74.5390
_cell_measurement_theta_min      2.9620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.800
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.0823
0 -1 0 0.0292
-5 -4 -1 0.0826
3 7 -5 0.0568
0 9 -2 0.0320
1 9 1 0.0351
0 0 9 0.0554
-2 -2 -1 0.0728
0 0 1 0.0478
-5 -3 4 0.1013
4 2 -7 0.0797
0 8 -5 0.0566
1 -1 -9 0.0987
-1 9 2 0.0451

_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9993 -1.9964 0.0014 -0.0959 0.0413 -0.2441
-0.0015 -0.9978 -0.0003 -0.0351 0.0758 -0.0613
-5.3545 -4.2178 -1.3663 0.1227 0.9323 0.3404
2.7214 7.0919 -4.7418 0.6496 -0.7577 -0.0634
-0.0205 9.3119 -2.3984 0.5657 -0.6633 0.4899
1.2823 9.3091 1.3612 0.1607 -0.8697 0.4668
0.4764 -0.4280 9.3467 -0.9516 -0.1769 0.2515
-1.9906 -1.7425 -1.4092 0.1286 0.3749 0.0834
0.0786 0.3006 0.6974 -0.0604 -0.0431 0.0340
-5.0859 -2.9475 4.1614 -0.3861 0.7136 0.5845
3.7197 1.6922 -7.2073 0.6778 -0.4169 -0.6056
-0.0500 7.8389 -5.4530 0.8167 -0.4972 0.2930
1.1872 -0.5719 -9.1860 0.8581 0.0668 -0.5090
-0.7112 9.4259 1.5751 0.1943 -0.6626 0.7233

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15527
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.771
_diffrn_reflns_theta_min         4.269
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 108.00   0.50    0.16    --   76.72   0.00-120.00  128
  2  ω     73.00 116.00   0.50    0.16    --   76.72  15.00-150.00   86
  3  ω     51.00 101.00   0.50    0.16    --   76.72   0.00 -60.00  100
  4  ω     40.00  88.00   0.50    0.16    --   72.87   0.00   0.00   96
  5  ω     64.00 119.00   0.50    0.16    --   76.72  15.00 150.00  110
  6  ω     44.00  76.00   0.50    0.16    --   76.72   0.00 150.00   64
  7  ω     45.00  91.00   0.50    0.16    --   76.72-125.00  30.00   92
  8  ω     38.00 100.00   0.50    0.16    --   76.72-125.00 -30.00  124
  9  ω     69.00 103.00   0.50    0.16    --   76.72-125.00-180.00   68
 10  ω     43.00  69.00   0.50    0.16    --   76.72-125.00-150.00   52
 11  ω     44.00  80.00   0.50    0.16    --   76.72-125.00-120.00   72
 12  ω     43.00  88.00   0.50    0.16    --   76.72-125.00 -60.00   90
 13  ω     46.00 103.00   0.50    0.16    --   76.72-125.00  90.00  114
 14  ω     37.00  76.00   0.50    0.16    --   76.72-125.00 120.00   78
 15  ω    -80.00 -33.00   0.50    0.16    --  -66.64   0.00 150.00   94
 16  ω    -63.00 -35.00   0.50    0.16    --  -67.59 125.00 120.00   56
 17  ω    -85.00 -26.00   0.50    0.16    --  -66.64 125.00  60.00  118
 18  ω    -93.00 -27.00   0.50    0.16    --  -67.59 125.00 -90.00  132
 19  ω    -77.00 -28.00   0.50    0.16    --  -66.64 125.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0254238000
_diffrn_orient_matrix_UB_12      0.0352216000
_diffrn_orient_matrix_UB_13      -0.0988982000
_diffrn_orient_matrix_UB_21      -0.1101164000
_diffrn_orient_matrix_UB_22      -0.0757999000
_diffrn_orient_matrix_UB_23      -0.0167802000
_diffrn_orient_matrix_UB_31      -0.1212444000
_diffrn_orient_matrix_UB_32      0.0615897000
_diffrn_orient_matrix_UB_33      0.0359109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                3953
_reflns_number_total             4030
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 1566 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_coef       0.00032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.5808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10A \\sim C5A \\sim C5B \\sim C10B \\sim C9A \\sim C4A \\sim C4B \\sim C9B
\\sim C3B \\sim C3A \\sim C8A \\sim C8B \\sim C2B \\sim C2A \\sim C7B \\sim C7A
\\sim C1A \\sim C1B \\sim C6B \\sim C6A: within 1.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.8A
C15A \\sim C15B \\sim C16: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
3. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C1B)=Sof(C5B)=Sof(C10B)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C4B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C3B)=
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=
 Sof(H7BC)=1-FVAR(1)
 Sof(C1A)=Sof(C5A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C4A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C3A)=
 Sof(C2A)=FVAR(1)
 Sof(H16C)=Sof(H16D)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13A)=Sof(H13B)=
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(C14B)=Sof(H14A)=Sof(H14B)=1-FVAR(2)
 Sof(H16A)=Sof(H16B)=Sof(H12A)=Sof(H12B)=Sof(C14A)=Sof(H14C)=Sof(H14D)=
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C16(H16A,H16B), C12(H12C,H12D), C12(H12A,H12B), C13B(H13A,
 H13B), C15B(H15A,H15B), C11(H11A,H11B), C14B(H14A,H14B), C14A(H14C,H14D),
 C15A(H15C,H15D), C13A(H13C,H13D)
4.b Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC), C10A(H10A,H10B,H10C), C7A(H7AA,H7AB,
 H7AC), C6A(H6AA,H6AB,H6AC), C6B(H6BA,H6BB,H6BC), C10B(H10D,H10E,H10F),
 C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC), C7B(H7BA,H7BB,H7BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98162(11) 0.46425(7) 0.61693(7) 0.0188(2) Uani 1 1 d . . . . .
P1 P 0.78938(18) 0.63017(11) 0.63336(12) 0.0190(3) Uani 1 1 d . . . . .
P2 P 0.73580(19) 0.48978(11) 0.62983(14) 0.0242(4) Uani 1 1 d . . . . .
P3 P 0.8164(2) 0.45752(15) 0.49496(13) 0.0334(5) Uani 1 1 d . . . . .
P5 P 1.0141(2) 0.61905(12) 0.60329(13) 0.0269(4) Uani 1 1 d . . . . .
P4 P 1.0021(3) 0.54260(15) 0.47804(12) 0.0369(5) Uani 1 1 d . . . . .
C16 C 0.7731(8) 0.6662(5) 0.7532(5) 0.0294(16) Uani 1 1 d . U . . .
H16C H 0.815709 0.619491 0.793647 0.035 Uiso 0.525(17) 1 calc R U P A 2
H16D H 0.829013 0.722318 0.761795 0.035 Uiso 0.525(17) 1 calc R U P A 2
H16A H 0.781271 0.611872 0.792545 0.035 Uiso 0.475(17) 1 calc R U P A 1
H16B H 0.857001 0.704876 0.767320 0.035 Uiso 0.475(17) 1 calc R U P A 1
C1A C 1.187(3) 0.4054(16) 0.6153(12) 0.021(3) Uani 0.573(15) 1 d . U P B 1
C12 C 0.5176(8) 0.6882(5) 0.5754(5) 0.0261(15) Uani 1 1 d . . . . .
H12C H 0.502200 0.623486 0.588517 0.031 Uiso 0.525(17) 1 calc R U P A 2
H12D H 0.467468 0.702670 0.516769 0.031 Uiso 0.525(17) 1 calc R U P A 2
H12A H 0.468639 0.716874 0.522112 0.031 Uiso 0.475(17) 1 calc R U P A 1
H12B H 0.503131 0.622456 0.568792 0.031 Uiso 0.475(17) 1 calc R U P A 1
C13B C 0.449(4) 0.7469(14) 0.657(2) 0.025(5) Uani 0.525(17) 1 d . . P A 2
H13A H 0.417299 0.804998 0.630662 0.030 Uiso 0.525(17) 1 calc R U P A 2
H13B H 0.361769 0.715182 0.679244 0.030 Uiso 0.525(17) 1 calc R U P A 2
C5A C 1.1649(17) 0.4474(11) 0.7012(11) 0.019(3) Uani 0.573(15) 1 d . U P B 1
C9A C 0.980(2) 0.4335(11) 0.8362(9) 0.036(4) Uani 0.573(15) 1 d . U P B 1
H9AA H 0.999194 0.497177 0.849289 0.054 Uiso 0.573(15) 1 calc R U P B 1
H9AB H 1.026849 0.396002 0.883143 0.054 Uiso 0.573(15) 1 calc R U P B 1
H9AC H 0.875865 0.422803 0.837564 0.054 Uiso 0.573(15) 1 calc R U P B 1
C8A C 0.858(2) 0.2846(13) 0.6973(14) 0.038(4) Uani 0.573(15) 1 d . U P B 1
H8AA H 0.785557 0.317786 0.732876 0.057 Uiso 0.573(15) 1 calc R U P B 1
H8AB H 0.888857 0.231526 0.732518 0.057 Uiso 0.573(15) 1 calc R U P B 1
H8AC H 0.816494 0.265306 0.638242 0.057 Uiso 0.573(15) 1 calc R U P B 1
C4A C 1.0376(19) 0.4100(11) 0.7427(12) 0.020(3) Uani 0.573(15) 1 d . U P B 1
C15B C 0.609(2) 0.6838(14) 0.7849(14) 0.027(4) Uani 0.525(17) 1 d . U P A 2
H15A H 0.550506 0.630190 0.769180 0.032 Uiso 0.525(17) 1 calc R U P A 2
H15B H 0.606396 0.691220 0.852914 0.032 Uiso 0.525(17) 1 calc R U P A 2
C10A C 1.2652(18) 0.5145(9) 0.7448(11) 0.035(3) Uani 0.573(15) 1 d . U P B 1
H10A H 1.309111 0.551689 0.696400 0.052 Uiso 0.573(15) 1 calc R U P B 1
H10B H 1.340756 0.482428 0.778761 0.052 Uiso 0.573(15) 1 calc R U P B 1
H10C H 1.211273 0.552995 0.787491 0.052 Uiso 0.573(15) 1 calc R U P B 1
C7A C 1.066(2) 0.2754(12) 0.5216(13) 0.030(4) Uani 0.573(15) 1 d . U P B 1
H7AA H 0.967143 0.253204 0.516251 0.046 Uiso 0.573(15) 1 calc R U P B 1
H7AB H 1.131060 0.224698 0.533426 0.046 Uiso 0.573(15) 1 calc R U P B 1
H7AC H 1.093999 0.305300 0.463873 0.046 Uiso 0.573(15) 1 calc R U P B 1
C6A C 1.3132(18) 0.4217(11) 0.5532(12) 0.033(3) Uani 0.573(15) 1 d . U P B 1
H6AA H 1.285470 0.409420 0.489030 0.050 Uiso 0.573(15) 1 calc R U P B 1
H6AB H 1.392503 0.381718 0.570956 0.050 Uiso 0.573(15) 1 calc R U P B 1
H6AC H 1.344158 0.484527 0.558917 0.050 Uiso 0.573(15) 1 calc R U P B 1
C3A C 0.983(3) 0.3434(13) 0.6798(13) 0.018(3) Uani 0.573(15) 1 d . U P B 1
C2A C 1.075(2) 0.341(2) 0.600(2) 0.017(3) Uani 0.573(15) 1 d . U P B 1
C11 C 0.6796(8) 0.7058(5) 0.5634(5) 0.0252(15) Uani 1 1 d . . . . .
H11A H 0.700925 0.768879 0.581073 0.030 Uiso 1 1 calc R U . . .
H11B H 0.705615 0.698264 0.497471 0.030 Uiso 1 1 calc R U . . .
C14B C 0.5404(15) 0.7671(9) 0.7398(10) 0.025(4) Uani 0.525(17) 1 d . . P A 2
H14A H 0.480590 0.798288 0.786546 0.030 Uiso 0.525(17) 1 calc R U P A 2
H14B H 0.617953 0.808947 0.720980 0.030 Uiso 0.525(17) 1 calc R U P A 2
C14A C 0.5026(19) 0.6751(10) 0.7496(10) 0.029(4) Uani 0.475(17) 1 d . . P A 1
H14C H 0.429620 0.685248 0.798425 0.035 Uiso 0.475(17) 1 calc R U P A 1
H14D H 0.514576 0.609179 0.742580 0.035 Uiso 0.475(17) 1 calc R U P A 1
C6B C 1.321(2) 0.4525(16) 0.5955(17) 0.035(4) Uani 0.427(15) 1 d . U P B 2
H6BA H 1.317768 0.442689 0.528498 0.053 Uiso 0.427(15) 1 calc R U P B 2
H6BB H 1.407288 0.423565 0.621006 0.053 Uiso 0.427(15) 1 calc R U P B 2
H6BC H 1.324411 0.517260 0.608333 0.053 Uiso 0.427(15) 1 calc R U P B 2
C1B C 1.191(4) 0.413(2) 0.6390(17) 0.020(3) Uani 0.427(15) 1 d . U P B 2
C5B C 1.123(3) 0.4400(16) 0.7259(15) 0.021(3) Uani 0.427(15) 1 d . U P B 2
C10B C 1.188(2) 0.5095(13) 0.7896(14) 0.034(4) Uani 0.427(15) 1 d . U P B 2
H10D H 1.244276 0.552607 0.753357 0.050 Uiso 0.427(15) 1 calc R U P B 2
H10E H 1.250226 0.479657 0.834777 0.050 Uiso 0.427(15) 1 calc R U P B 2
H10F H 1.110487 0.541445 0.822109 0.050 Uiso 0.427(15) 1 calc R U P B 2
C4B C 0.997(2) 0.3873(14) 0.7418(17) 0.018(3) Uani 0.427(15) 1 d . U P B 2
C9B C 0.910(2) 0.3901(13) 0.8259(12) 0.026(4) Uani 0.427(15) 1 d . U P B 2
H9BA H 0.912359 0.451171 0.851672 0.039 Uiso 0.427(15) 1 calc R U P B 2
H9BB H 0.950113 0.347725 0.871246 0.039 Uiso 0.427(15) 1 calc R U P B 2
H9BC H 0.811006 0.373284 0.811499 0.039 Uiso 0.427(15) 1 calc R U P B 2
C3B C 0.984(5) 0.3275(19) 0.6627(19) 0.020(3) Uani 0.427(15) 1 d . U P B 2
C8B C 0.867(2) 0.2584(14) 0.6562(16) 0.026(4) Uani 0.427(15) 1 d . U P B 2
H8BA H 0.776632 0.284507 0.677986 0.039 Uiso 0.427(15) 1 calc R U P B 2
H8BB H 0.892387 0.206351 0.694647 0.039 Uiso 0.427(15) 1 calc R U P B 2
H8BC H 0.856683 0.239176 0.591728 0.039 Uiso 0.427(15) 1 calc R U P B 2
C2B C 1.102(3) 0.345(3) 0.603(3) 0.019(3) Uani 0.427(15) 1 d . U P B 2
C7B C 1.126(3) 0.2952(16) 0.5118(17) 0.028(4) Uani 0.427(15) 1 d . U P B 2
H7BA H 1.033973 0.271199 0.489552 0.042 Uiso 0.427(15) 1 calc R U P B 2
H7BB H 1.193899 0.245557 0.521058 0.042 Uiso 0.427(15) 1 calc R U P B 2
H7BC H 1.164979 0.337294 0.465956 0.042 Uiso 0.427(15) 1 calc R U P B 2
C15A C 0.644(2) 0.7147(16) 0.7818(17) 0.029(4) Uani 0.475(17) 1 d . U P A 1
H15C H 0.651000 0.777254 0.758539 0.035 Uiso 0.475(17) 1 calc R U P A 1
H15D H 0.643103 0.717594 0.850244 0.035 Uiso 0.475(17) 1 calc R U P A 1
C13A C 0.443(4) 0.7149(17) 0.655(2) 0.025(6) Uani 0.475(17) 1 d . . P A 1
H13C H 0.340960 0.696511 0.648263 0.030 Uiso 0.475(17) 1 calc R U P A 1
H13D H 0.445108 0.781435 0.658710 0.030 Uiso 0.475(17) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.323(2) . ?
Fe1 P3 2.340(2) . ?
Fe1 P5 2.326(2) . ?
Fe1 P4 2.328(2) . ?
Fe1 C1A 2.10(3) . ?
Fe1 C5A 2.109(14) . ?
Fe1 C4A 2.055(17) . ?
Fe1 C3A 2.01(2) . ?
Fe1 C2A 2.04(3) . ?
Fe1 C1B 2.11(4) . ?
Fe1 C5B 2.08(2) . ?
Fe1 C4B 2.14(2) . ?
Fe1 C3B 2.14(3) . ?
Fe1 C2B 2.11(4) . ?
P1 P2 2.143(2) . ?
P1 P5 2.139(3) . ?
P1 C16 1.819(7) . ?
P1 C11 1.823(7) . ?
P2 P3 2.143(3) . ?
P3 P4 2.153(3) . ?
P5 P4 2.140(3) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15B 1.61(2) . ?
C16 C15A 1.46(2) . ?
C1A C5A 1.41(2) . ?
C1A C6A 1.49(3) . ?
C1A C2A 1.43(3) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13B 1.60(3) . ?
C12 C11 1.538(11) . ?
C12 C13A 1.40(4) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.49(4) . ?
C5A C4A 1.44(2) . ?
C5A C10A 1.50(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A C4A 1.50(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8A C3A 1.48(3) . ?
C4A C3A 1.43(2) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C14B 1.54(2) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C2A 1.49(4) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C3A C2A 1.44(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.51(3) . ?
C14A C13A 1.59(4) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C6B C1B 1.49(4) . ?
C1B C5B 1.46(3) . ?
C1B C2B 1.40(5) . ?
C5B C10B 1.51(3) . ?
C5B C4B 1.43(3) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C4B C9B 1.46(3) . ?
C4B C3B 1.45(3) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C3B C8B 1.50(4) . ?
C3B C2B 1.42(5) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C2B C7B 1.53(5) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?

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
P2 Fe1 P3 54.71(8) . . ?
P2 Fe1 P5 88.46(7) . . ?
P2 Fe1 P4 93.92(8) . . ?
P5 Fe1 P3 93.63(8) . . ?
P5 Fe1 P4 54.74(8) . . ?
P4 Fe1 P3 54.92(9) . . ?
C1A Fe1 P2 164.4(7) . . ?
C1A Fe1 P3 124.8(4) . . ?
C1A Fe1 P5 107.0(7) . . ?
C1A Fe1 P4 97.1(6) . . ?
C1A Fe1 C5A 39.0(6) . . ?
C5A Fe1 P2 140.1(5) . . ?
C5A Fe1 P3 163.8(5) . . ?
C5A Fe1 P5 93.5(4) . . ?
C5A Fe1 P4 119.4(5) . . ?
C4A Fe1 P2 104.0(5) . . ?
C4A Fe1 P3 144.7(5) . . ?
C4A Fe1 P5 115.4(5) . . ?
C4A Fe1 P4 159.7(5) . . ?
C4A Fe1 C1A 67.5(7) . . ?
C4A Fe1 C5A 40.4(5) . . ?
C3A Fe1 P2 96.7(8) . . ?
C3A Fe1 P3 107.9(7) . . ?
C3A Fe1 P5 156.7(6) . . ?
C3A Fe1 P4 146.6(5) . . ?
C3A Fe1 C1A 68.1(11) . . ?
C3A Fe1 C5A 68.1(9) . . ?
C3A Fe1 C4A 41.3(7) . . ?
C3A Fe1 C2A 41.6(11) . . ?
C2A Fe1 P2 125.2(6) . . ?
C2A Fe1 P3 98.6(8) . . ?
C2A Fe1 P5 145.0(7) . . ?
C2A Fe1 P4 107.9(10) . . ?
C2A Fe1 C1A 40.4(8) . . ?
C2A Fe1 C5A 67.6(9) . . ?
C2A Fe1 C4A 69.4(11) . . ?
C1B Fe1 P2 162.1(8) . . ?
C1B Fe1 P3 134.6(7) . . ?
C1B Fe1 P5 104.5(9) . . ?
C1B Fe1 P4 103.6(8) . . ?
C1B Fe1 C4B 67.6(10) . . ?
C1B Fe1 C3B 66.4(15) . . ?
C5B Fe1 P2 126.1(7) . . ?
C5B Fe1 P3 167.6(7) . . ?
C5B Fe1 P5 98.8(7) . . ?
C5B Fe1 P4 133.3(8) . . ?
C5B Fe1 C1B 40.7(8) . . ?
C5B Fe1 C4B 39.6(8) . . ?
C5B Fe1 C3B 66.1(11) . . ?
C5B Fe1 C2B 65.7(14) . . ?
C4B Fe1 P2 94.8(6) . . ?
C4B Fe1 P3 131.0(6) . . ?
C4B Fe1 P5 126.2(6) . . ?
C4B Fe1 P4 171.3(6) . . ?
C3B Fe1 P2 98.1(11) . . ?
C3B Fe1 P3 101.5(9) . . ?
C3B Fe1 P5 164.6(9) . . ?
C3B Fe1 P4 137.8(7) . . ?
C3B Fe1 C4B 39.7(8) . . ?
C2B Fe1 P2 131.9(10) . . ?
C2B Fe1 P3 104.1(12) . . ?
C2B Fe1 P5 139.0(10) . . ?
C2B Fe1 P4 107.3(13) . . ?
C2B Fe1 C1B 38.8(12) . . ?
C2B Fe1 C4B 66.0(15) . . ?
C2B Fe1 C3B 39.0(15) . . ?
P5 P1 P2 98.45(10) . . ?
C16 P1 P2 106.8(3) . . ?
C16 P1 P5 107.3(3) . . ?
C16 P1 C11 107.5(3) . . ?
C11 P1 P2 117.1(3) . . ?
C11 P1 P5 118.7(2) . . ?
P1 P2 Fe1 86.10(8) . . ?
P3 P2 Fe1 63.05(8) . . ?
P3 P2 P1 99.07(11) . . ?
P2 P3 Fe1 62.24(7) . . ?
P2 P3 P4 104.63(11) . . ?
P4 P3 Fe1 62.26(8) . . ?
P1 P5 Fe1 86.13(8) . . ?
P1 P5 P4 99.35(11) . . ?
P4 P5 Fe1 62.68(8) . . ?
P3 P4 Fe1 62.82(8) . . ?
P5 P4 Fe1 62.58(7) . . ?
P5 P4 P3 104.86(11) . . ?
P1 C16 H16C 108.9 . . ?
P1 C16 H16D 108.9 . . ?
P1 C16 H16A 107.6 . . ?
P1 C16 H16B 107.6 . . ?
H16C C16 H16D 107.7 . . ?
H16A C16 H16B 107.0 . . ?
C15B C16 P1 113.4(9) . . ?
C15B C16 H16C 108.9 . . ?
C15B C16 H16D 108.9 . . ?
C15A C16 P1 119.0(11) . . ?
C15A C16 H16A 107.6 . . ?
C15A C16 H16B 107.6 . . ?
C5A C1A Fe1 70.7(12) . . ?
C5A C1A C6A 125.2(19) . . ?
C5A C1A C2A 109(3) . . ?
C6A C1A Fe1 130.6(14) . . ?
C2A C1A Fe1 67.5(17) . . ?
C2A C1A C6A 125.7(19) . . ?
H12C C12 H12D 107.9 . . ?
H12A C12 H12B 106.7 . . ?
C13B C12 H12C 109.1 . . ?
C13B C12 H12D 109.1 . . ?
C11 C12 H12C 109.1 . . ?
C11 C12 H12D 109.1 . . ?
C11 C12 H12A 106.8 . . ?
C11 C12 H12B 106.8 . . ?
C11 C12 C13B 112.3(13) . . ?
C13A C12 H12A 106.8 . . ?
C13A C12 H12B 106.8 . . ?
C13A C12 C11 122.0(14) . . ?
C12 C13B H13A 107.7 . . ?
C12 C13B H13B 107.7 . . ?
H13A C13B H13B 107.1 . . ?
C14B C13B C12 118(2) . . ?
C14B C13B H13A 107.7 . . ?
C14B C13B H13B 107.7 . . ?
C1A C5A Fe1 70.3(12) . . ?
C1A C5A C4A 108.7(17) . . ?
C1A C5A C10A 124.8(17) . . ?
C4A C5A Fe1 67.8(9) . . ?
C4A C5A C10A 126.3(16) . . ?
C10A C5A Fe1 131.7(11) . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
C5A C4A Fe1 71.8(9) . . ?
C5A C4A C9A 125.6(16) . . ?
C9A C4A Fe1 128.1(10) . . ?
C3A C4A Fe1 67.7(11) . . ?
C3A C4A C5A 106.9(18) . . ?
C3A C4A C9A 127.4(18) . . ?
C16 C15B H15A 108.8 . . ?
C16 C15B H15B 108.8 . . ?
H15A C15B H15B 107.7 . . ?
C14B C15B C16 113.7(13) . . ?
C14B C15B H15A 108.8 . . ?
C14B C15B H15B 108.8 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C8A C3A Fe1 126.8(17) . . ?
C4A C3A Fe1 71.0(10) . . ?
C4A C3A C8A 125.2(19) . . ?
C4A C3A C2A 108(3) . . ?
C2A C3A Fe1 70.3(17) . . ?
C2A C3A C8A 126(2) . . ?
C1A C2A Fe1 72.2(18) . . ?
C1A C2A C7A 127(2) . . ?
C1A C2A C3A 107(3) . . ?
C7A C2A Fe1 130.7(19) . . ?
C3A C2A Fe1 68.1(15) . . ?
C3A C2A C7A 126(2) . . ?
P1 C11 H11A 109.1 . . ?
P1 C11 H11B 109.1 . . ?
C12 C11 P1 112.4(5) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13B C14B C15B 114.4(14) . . ?
C13B C14B H14A 108.7 . . ?
C13B C14B H14B 108.7 . . ?
C15B C14B H14A 108.7 . . ?
C15B C14B H14B 108.7 . . ?
H14A C14B H14B 107.6 . . ?
H14C C14A H14D 107.5 . . ?
C15A C14A H14C 108.5 . . ?
C15A C14A H14D 108.5 . . ?
C15A C14A C13A 115.1(17) . . ?
C13A C14A H14C 108.5 . . ?
C13A C14A H14D 108.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
C6B C1B Fe1 122.9(19) . . ?
C5B C1B Fe1 68.6(16) . . ?
C5B C1B C6B 127(3) . . ?
C2B C1B Fe1 71(2) . . ?
C2B C1B C6B 127(3) . . ?
C2B C1B C5B 105(3) . . ?
C1B C5B Fe1 70.6(15) . . ?
C1B C5B C10B 123(2) . . ?
C10B C5B Fe1 126.5(15) . . ?
C4B C5B Fe1 72.3(13) . . ?
C4B C5B C1B 110(2) . . ?
C4B C5B C10B 127(2) . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C5B C4B Fe1 68.1(12) . . ?
C5B C4B C9B 125(2) . . ?
C5B C4B C3B 106(3) . . ?
C9B C4B Fe1 130.8(14) . . ?
C3B C4B Fe1 69.9(16) . . ?
C3B C4B C9B 129(2) . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C4B C3B Fe1 70.3(14) . . ?
C4B C3B C8B 122(3) . . ?
C8B C3B Fe1 129(2) . . ?
C2B C3B Fe1 70(2) . . ?
C2B C3B C4B 108(4) . . ?
C2B C3B C8B 130(3) . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C1B C2B Fe1 71(2) . . ?
C1B C2B C3B 111(4) . . ?
C1B C2B C7B 125(3) . . ?
C3B C2B Fe1 71(2) . . ?
C3B C2B C7B 123(3) . . ?
C7B C2B Fe1 124(3) . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C16 C15A C14A 115.8(17) . . ?
C16 C15A H15C 108.3 . . ?
C16 C15A H15D 108.3 . . ?
C14A C15A H15C 108.3 . . ?
C14A C15A H15D 108.3 . . ?
H15C C15A H15D 107.4 . . ?
C12 C13A C14A 115(2) . . ?
C12 C13A H13C 108.4 . . ?
C12 C13A H13D 108.4 . . ?
C14A C13A H13C 108.4 . . ?
C14A C13A H13D 108.4 . . ?
H13C C13A H13D 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1A C5A C4A 57.0(11) . . . . ?
Fe1 C1A C5A C10A -127.7(15) . . . . ?
Fe1 C1A C2A C7A 128(3) . . . . ?
Fe1 C1A C2A C3A -59.5(17) . . . . ?
Fe1 C5A C4A C9A -124.4(14) . . . . ?
Fe1 C5A C4A C3A 58.8(12) . . . . ?
Fe1 C4A C3A C8A -122(2) . . . . ?
Fe1 C4A C3A C2A 60.6(17) . . . . ?
Fe1 C3A C2A C1A 62.2(19) . . . . ?
Fe1 C3A C2A C7A -125(3) . . . . ?
Fe1 C1B C5B C10B -122(2) . . . . ?
Fe1 C1B C5B C4B 62.0(15) . . . . ?
Fe1 C1B C2B C3B -60(3) . . . . ?
Fe1 C1B C2B C7B 118(4) . . . . ?
Fe1 C5B C4B C9B -125.3(19) . . . . ?
Fe1 C5B C4B C3B 60.1(17) . . . . ?
Fe1 C4B C3B C8B -124(3) . . . . ?
Fe1 C4B C3B C2B 60(2) . . . . ?
Fe1 C3B C2B C1B 60(3) . . . . ?
Fe1 C3B C2B C7B -119(4) . . . . ?
P1 C16 C15B C14B -69.6(16) . . . . ?
P1 C16 C15A C14A 46(2) . . . . ?
P2 P1 C16 C15B -78.9(9) . . . . ?
P2 P1 C16 C15A -100.7(11) . . . . ?
P2 P1 C11 C12 46.8(6) . . . . ?
P5 P1 C16 C15B 176.4(9) . . . . ?
P5 P1 C16 C15A 154.5(11) . . . . ?
P5 P1 C11 C12 164.8(4) . . . . ?
C16 P1 C11 C12 -73.3(6) . . . . ?
C16 C15B C14B C13B 98(2) . . . . ?
C1A C5A C4A Fe1 -58.5(13) . . . . ?
C1A C5A C4A C9A 177.1(16) . . . . ?
C1A C5A C4A C3A 0.3(19) . . . . ?
C12 C13B C14B C15B -53(3) . . . . ?
C13B C12 C11 P1 90.2(13) . . . . ?
C5A C1A C2A Fe1 58.6(15) . . . . ?
C5A C1A C2A C7A -174(2) . . . . ?
C5A C1A C2A C3A -1(3) . . . . ?
C5A C4A C3A Fe1 -61.5(11) . . . . ?
C5A C4A C3A C8A 176.3(18) . . . . ?
C5A C4A C3A C2A -1(2) . . . . ?
C9A C4A C3A Fe1 121.8(15) . . . . ?
C9A C4A C3A C8A 0(3) . . . . ?
C9A C4A C3A C2A -177.6(19) . . . . ?
C8A C3A C2A Fe1 122(2) . . . . ?
C8A C3A C2A C1A -176(2) . . . . ?
C8A C3A C2A C7A -3(4) . . . . ?
C4A C3A C2A Fe1 -61.0(13) . . . . ?
C4A C3A C2A C1A 1(3) . . . . ?
C4A C3A C2A C7A 174(2) . . . . ?
C10A C5A C4A Fe1 126.2(15) . . . . ?
C10A C5A C4A C9A 2(2) . . . . ?
C10A C5A C4A C3A -174.9(15) . . . . ?
C6A C1A C5A Fe1 127(2) . . . . ?
C6A C1A C5A C4A -176.3(18) . . . . ?
C6A C1A C5A C10A -1(3) . . . . ?
C6A C1A C2A Fe1 -125(2) . . . . ?
C6A C1A C2A C7A 3(4) . . . . ?
C6A C1A C2A C3A 176(2) . . . . ?
C2A C1A C5A Fe1 -56.6(17) . . . . ?
C2A C1A C5A C4A 0(2) . . . . ?
C2A C1A C5A C10A 175.7(18) . . . . ?
C11 P1 C16 C15B 47.6(10) . . . . ?
C11 P1 C16 C15A 25.7(12) . . . . ?
C11 C12 C13B C14B -33(2) . . . . ?
C11 C12 C13A C14A -58(2) . . . . ?
C6B C1B C5B Fe1 116(3) . . . . ?
C6B C1B C5B C10B -6(4) . . . . ?
C6B C1B C5B C4B 178(3) . . . . ?
C6B C1B C2B Fe1 -117(3) . . . . ?
C6B C1B C2B C3B -177(3) . . . . ?
C6B C1B C2B C7B 1(5) . . . . ?
C1B C5B C4B Fe1 -61.0(17) . . . . ?
C1B C5B C4B C9B 174(2) . . . . ?
C1B C5B C4B C3B -1(3) . . . . ?
C5B C1B C2B Fe1 60.2(19) . . . . ?
C5B C1B C2B C3B 0(4) . . . . ?
C5B C1B C2B C7B 179(3) . . . . ?
C5B C4B C3B Fe1 -58.9(15) . . . . ?
C5B C4B C3B C8B 177(2) . . . . ?
C5B C4B C3B C2B 1(3) . . . . ?
C10B C5B C4B Fe1 123(2) . . . . ?
C10B C5B C4B C9B -3(3) . . . . ?
C10B C5B C4B C3B -177(2) . . . . ?
C4B C3B C2B Fe1 -60(2) . . . . ?
C4B C3B C2B C1B -1(4) . . . . ?
C4B C3B C2B C7B -179(3) . . . . ?
C9B C4B C3B Fe1 127(2) . . . . ?
C9B C4B C3B C8B 3(4) . . . . ?
C9B C4B C3B C2B -173(3) . . . . ?
C8B C3B C2B Fe1 124(4) . . . . ?
C8B C3B C2B C1B -176(3) . . . . ?
C8B C3B C2B C7B 5(6) . . . . ?
C2B C1B C5B Fe1 -61(2) . . . . ?
C2B C1B C5B C10B 177(2) . . . . ?
C2B C1B C5B C4B 1(3) . . . . ?
C15A C14A C13A C12 72(2) . . . . ?
C13A C12 C11 P1 74.8(15) . . . . ?
C13A C14A C15A C16 -93(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 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.861
####################################################################### 
# 
# 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_abs_ana_det_errooff
_database_code_depnum_ccdc_archive 'CCDC 2232610'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.02 svn.rb8f36f48 for OlexSys, GUI svn.r6436)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 P S'
_chemical_formula_sum            'C10 H13 P S'
_chemical_formula_weight         196.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H13PS
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.77790(10)
_cell_length_b                   10.42680(10)
_cell_length_c                   11.69300(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.7780(10)
_cell_angle_gamma                90
_cell_volume                     2002.50(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26626
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.3240
_cell_measurement_theta_min      2.6770
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -3 0.1095
-4 -4 6 0.0697
1 7 1 0.1252
3 1 -8 0.0442
-11 -1 1 0.0260
-1 3 -6 0.0968
11 1 -1 0.0100
10 1 0 0.0154
1 5 5 0.0822
-9 3 -1 0.0721
9 -3 1 0.0498

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3448 -6.1027 -3.1536 -0.1278 -0.9784 0.1625
-3.6154 -4.3052 5.6884 -0.0201 -0.1232 0.9922
1.4465 6.6294 0.9103 0.1166 0.8826 -0.4555
3.3612 0.5682 -7.5186 -0.0573 -0.4687 -0.8815
-10.7291 -1.0396 0.9422 -0.9361 -0.0276 0.3506
-1.3605 3.3843 -6.1732 -0.4545 -0.0088 -0.8907
10.7262 1.0865 -1.0264 0.9314 0.0275 -0.3630
10.2615 1.4718 0.4380 0.9555 0.1797 -0.2338
1.1554 5.1303 4.6175 0.2823 0.9578 0.0545
-9.4035 2.6019 -1.0913 -0.9452 0.2775 -0.1719
9.1566 -2.7429 1.3664 0.9370 -0.2749 0.2157

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34643
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.370
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 111.00   0.50    0.10    --   77.75  20.00  27.23   88
  2  ω     93.00 118.00   0.50    0.10    --   77.75  36.00 108.98   50
  3  ω     86.00 114.00   0.50    0.10    --   77.75  20.00 156.30   56
  4  ω     92.00 117.00   0.50    0.10    --   77.75  23.00  52.65   50
  5  ω     59.00 100.00   0.50    0.10    --   62.55  15.00  60.00   82
  6  ω     54.00 104.00   0.50    0.10    --   77.75  17.00  -7.43  100
  7  ω     41.00  86.00   0.50    0.10    --   62.55  15.00  30.00   90
  8  ω     71.00  97.00   0.50    0.10    --   62.55  15.00 -30.00   52
  9  ω     61.00 106.00   0.50    0.10    --   77.75  17.00 -54.59   90
 10  ω     53.00 106.00   0.50    0.10    --   77.75  17.00-129.00  106
 11  ω     50.00  99.00   0.50    0.10    --   62.55  15.00-180.00   98
 12  ω     50.00 102.00   0.50    0.10    --   62.55  15.00 -60.00  104
 13  ω     50.00 113.00   0.50    0.10    --   77.75   5.00 -95.42  126
 14  ω     52.00  77.00   0.50    0.10    --   77.75   6.00  22.17   50
 15  ω     80.00 114.00   0.50    0.10    --   77.75   5.00 -63.14   68
 16  ω     81.00 115.00   0.50    0.10    --   77.75   6.00  22.17   68
 17  ω     61.00 114.00   0.50    0.10    --   77.75  13.00 148.39  106
 18  ω     72.00 116.00   0.50    0.10    --   77.75   9.00 112.42   88
 19  ω     78.00 106.00   0.50    0.10    --   77.75   4.00  89.37   56
 20  ω    -58.00 -27.00   0.50    0.10    --  -64.12 125.00  30.00   62
 21  ω    -61.00 -35.00   0.50    0.10    --  -74.00 117.00-170.08   52
 22  ω    -90.00 -42.00   0.50    0.10    --  -74.00 119.00 102.35   96
 23  ω     47.00  72.00   0.50    0.10    --   77.75 -82.00   7.83   50
 24  ω     39.00  65.00   0.50    0.10    --   77.75-130.00 135.71   52
 25  ω     60.00  97.00   0.50    0.10    --   77.75-162.00 128.33   74
 26  ω     77.00 104.00   0.50    0.10    --   77.75-130.00 135.71   54
 27  ω     46.00 108.00   0.50    0.10    --   77.75-140.00 -46.92  124
 28  ω     44.00 113.00   0.50    0.10    --   77.75-148.00 -77.92  138
 29  ω     44.00 111.00   0.50    0.10    --   77.75-141.00-173.78  134
 30  ω     42.00  68.00   0.50    0.10    --   75.18-125.00 -30.00   52
 31  ω     38.00  64.00   0.50    0.10    --   75.18-125.00   0.00   52
 32  ω     24.00  64.00   0.50    0.10    --   62.55-125.00 -60.00   80
 33  ω     37.00  63.00   0.50    0.10    --   75.18-125.00  30.00   52
 34  ω     45.00  97.00   0.50    0.10    --   75.18-125.00  90.00  104
 35  ω     40.00  78.00   0.50    0.10    --   75.18-125.00 120.00   76
 36  ω     25.00  63.00   0.50    0.10    --   62.55-125.00  90.00   76
 37  ω     38.00  73.00   0.50    0.10    --   75.18-125.00 150.00   70
 38  ω     60.00  97.00   0.50    0.10    --   75.18-125.00  60.00   74
 39  ω     73.00  98.00   0.50    0.10    --   77.75-117.00 -28.46   50
 40  ω     47.00  87.00   0.50    0.10    --   75.18-125.00 -90.00   80
 41  ω     24.00  83.00   0.50    0.10    --   62.55-125.00-180.00  118
 42  ω     38.00  92.00   0.50    0.10    --   75.18-125.00-150.00  108
 43  ω     50.00  75.00   0.50    0.10    --   77.75 -92.00  38.02   50
 44  ω     49.00  74.00   0.50    0.10    --   77.75 -84.00  45.09   50
 45  ω   -109.00 -63.00   0.50    0.10    --  -68.39 -15.00 120.00   92
 46  ω   -114.00 -88.00   0.50    0.10    --  -74.00 -33.00  67.96   52
 47  ω   -116.00 -91.00   0.50    0.10    --  -74.00 -34.00  51.41   50
 48  ω   -108.00 -56.00   0.50    0.10    --  -68.39 -15.00   0.00  104
 49  ω   -112.00 -86.00   0.50    0.10    --  -74.00 -31.00 -32.16   52
 50  ω   -114.00 -88.00   0.50    0.10    --  -74.00 -34.00-109.84   52
 51  ω   -113.00 -77.00   0.50    0.10    --  -74.00-126.00  -2.98   72
 52  ω   -112.00 -87.00   0.50    0.10    --  -74.00-112.00 140.81   50
 53  ω   -106.00 -81.00   0.50    0.10    --  -74.00 -91.00 138.96   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0923779000
_diffrn_orient_matrix_UB_12      -0.0091932000
_diffrn_orient_matrix_UB_13      0.0482257000
_diffrn_orient_matrix_UB_21      -0.0032975000
_diffrn_orient_matrix_UB_22      0.1242067000
_diffrn_orient_matrix_UB_23      0.0702508000
_diffrn_orient_matrix_UB_31      -0.0158195000
_diffrn_orient_matrix_UB_32      -0.0795527000
_diffrn_orient_matrix_UB_33      0.1041586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3934
_reflns_number_total             4062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.049
_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)+(0.0414P)²+0.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C1(H1A,H1B), C20(H20A,H20B), C10(H10A,H10B), C18(H18A,H18B),
 C19(H19A,H19B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C3(H3), C14(H14), C17(H17), C16(H16), C15(H15), C5(H5),
 C6(H6), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P -0.02306(2) 0.42531(3) 0.31723(3) 0.01925(9) Uani 1 1 d . . . . .
S2 S -0.00576(2) 0.28825(3) 0.43324(3) 0.02423(9) Uani 1 1 d . . . . .
P1 P 0.47933(2) 0.44082(3) 0.18469(3) 0.02121(9) Uani 1 1 d . . . . .
S1 S 0.47057(2) 0.30214(3) 0.07044(3) 0.02903(10) Uani 1 1 d . . . . .
C12 C 0.13464(8) 0.43877(12) 0.27903(11) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.64498(8) 0.43970(12) 0.28114(11) 0.0222(3) Uani 1 1 d . . . . .
C11 C 0.06833(8) 0.51887(12) 0.31257(11) 0.0227(3) Uani 1 1 d . . . . .
H11A H 0.054016 0.589518 0.255509 0.027 Uiso 1 1 calc R U . . .
H11B H 0.088905 0.557578 0.390307 0.027 Uiso 1 1 calc R U . . .
C7 C 0.68546(8) 0.35207(14) 0.22269(12) 0.0253(3) Uani 1 1 d . . . . .
H7 H 0.671591 0.346522 0.139910 0.030 Uiso 1 1 calc R U . . .
C13 C 0.18677(8) 0.36470(13) 0.36213(11) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.181702 0.367313 0.441542 0.028 Uiso 1 1 calc R U . . .
C3 C 0.66731(8) 0.44643(13) 0.40272(12) 0.0259(3) Uani 1 1 d . . . . .
H3 H 0.641000 0.506171 0.443965 0.031 Uiso 1 1 calc R U . . .
C14 C 0.24575(8) 0.28754(13) 0.32977(13) 0.0270(3) Uani 1 1 d . . . . .
H14 H 0.280894 0.237984 0.387078 0.032 Uiso 1 1 calc R U . . .
C1 C 0.57755(8) 0.52307(13) 0.21608(11) 0.0239(3) Uani 1 1 d . . . . .
H1A H 0.591475 0.551050 0.141656 0.029 Uiso 1 1 calc R U . . .
H1B H 0.573007 0.600685 0.263107 0.029 Uiso 1 1 calc R U . . .
C17 C 0.14401(8) 0.43425(13) 0.16314(12) 0.0247(3) Uani 1 1 d . . . . .
H17 H 0.109738 0.484882 0.105728 0.030 Uiso 1 1 calc R U . . .
C20 C -0.10692(8) 0.53990(13) 0.30313(12) 0.0249(3) Uani 1 1 d . . . . .
H20A H -0.151962 0.511095 0.339990 0.030 Uiso 1 1 calc R U . . .
H20B H -0.089478 0.628035 0.328027 0.030 Uiso 1 1 calc R U . . .
C10 C 0.44930(9) 0.41650(14) 0.32460(12) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.419142 0.335664 0.329082 0.033 Uiso 1 1 calc R U . . .
H10B H 0.494653 0.425932 0.393020 0.033 Uiso 1 1 calc R U . . .
C16 C 0.20302(8) 0.35637(14) 0.13096(12) 0.0277(3) Uani 1 1 d . . . . .
H16 H 0.208670 0.353838 0.051790 0.033 Uiso 1 1 calc R U . . .
C15 C 0.25364(8) 0.28239(13) 0.21399(13) 0.0276(3) Uani 1 1 d . . . . .
H15 H 0.293526 0.228464 0.191747 0.033 Uiso 1 1 calc R U . . .
C18 C -0.07335(9) 0.39424(13) 0.16598(11) 0.0265(3) Uani 1 1 d . . . . .
H18A H -0.036227 0.396822 0.110195 0.032 Uiso 1 1 calc R U . . .
H18B H -0.106859 0.315313 0.155604 0.032 Uiso 1 1 calc R U . . .
C5 C 0.76668(8) 0.27978(14) 0.40559(13) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.807564 0.224972 0.447803 0.036 Uiso 1 1 calc R U . . .
C6 C 0.74581(8) 0.27302(15) 0.28462(13) 0.0293(3) Uani 1 1 d . . . . .
H6 H 0.772965 0.213931 0.243901 0.035 Uiso 1 1 calc R U . . .
C19 C -0.12348(8) 0.51965(13) 0.16858(11) 0.0260(3) Uani 1 1 d . . . . .
H19A H -0.102271 0.591321 0.127932 0.031 Uiso 1 1 calc R U . . .
H19B H -0.182076 0.506866 0.135155 0.031 Uiso 1 1 calc R U . . .
C8 C 0.40007(9) 0.56278(14) 0.17103(13) 0.0286(3) Uani 1 1 d . . . . .
H8A H 0.419150 0.650233 0.157411 0.034 Uiso 1 1 calc R U . . .
H8B H 0.350012 0.541089 0.113361 0.034 Uiso 1 1 calc R U . . .
C4 C 0.72752(9) 0.36685(14) 0.46407(12) 0.0289(3) Uani 1 1 d . . . . .
H4 H 0.741868 0.372338 0.546826 0.035 Uiso 1 1 calc R U . . .
C9 C 0.39353(9) 0.53725(14) 0.29974(13) 0.0296(3) Uani 1 1 d . . . . .
H9A H 0.336903 0.518376 0.306785 0.036 Uiso 1 1 calc R U . . .
H9B H 0.414965 0.609800 0.351576 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 S2 1.9508(4) . ?
P2 C11 1.8275(13) . ?
P2 C20 1.8275(13) . ?
P2 C18 1.8264(13) . ?
P1 S1 1.9538(5) . ?
P1 C1 1.8273(13) . ?
P1 C10 1.8251(14) . ?
P1 C8 1.8232(14) . ?
C12 C11 1.5057(17) . ?
C12 C13 1.3996(18) . ?
C12 C17 1.3965(18) . ?
C2 C7 1.3973(19) . ?
C2 C3 1.3960(19) . ?
C2 C1 1.5044(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3864(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.390(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.5552(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.560(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5584(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C5 C4 1.381(2) . ?
C6 H6 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.554(2) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
C11 P2 S2 113.90(4) . . ?
C20 P2 S2 122.97(5) . . ?
C20 P2 C11 106.47(6) . . ?
C18 P2 S2 121.14(5) . . ?
C18 P2 C11 106.89(6) . . ?
C18 P2 C20 80.42(6) . . ?
C1 P1 S1 115.06(5) . . ?
C10 P1 S1 120.94(5) . . ?
C10 P1 C1 106.73(6) . . ?
C8 P1 S1 120.30(5) . . ?
C8 P1 C1 107.58(7) . . ?
C8 P1 C10 81.12(7) . . ?
C13 C12 C11 121.03(12) . . ?
C17 C12 C11 120.47(12) . . ?
C17 C12 C13 118.48(12) . . ?
C7 C2 C1 121.40(12) . . ?
C3 C2 C7 118.34(12) . . ?
C3 C2 C1 120.25(12) . . ?
P2 C11 H11A 109.1 . . ?
P2 C11 H11B 109.1 . . ?
C12 C11 P2 112.37(9) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.55(13) . . ?
C6 C7 H7 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.69(12) . . ?
C14 C13 H13 119.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.79(13) . . ?
C4 C3 H3 119.6 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.28(13) . . ?
C15 C14 H14 119.9 . . ?
P1 C1 H1A 109.1 . . ?
P1 C1 H1B 109.1 . . ?
C2 C1 P1 112.62(9) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.65(13) . . ?
C16 C17 H17 119.7 . . ?
P2 C20 H20A 113.9 . . ?
P2 C20 H20B 113.9 . . ?
H20A C20 H20B 111.1 . . ?
C19 C20 P2 88.73(8) . . ?
C19 C20 H20A 113.9 . . ?
C19 C20 H20B 113.9 . . ?
P1 C10 H10A 113.8 . . ?
P1 C10 H10B 113.8 . . ?
H10A C10 H10B 111.0 . . ?
C9 C10 P1 89.18(8) . . ?
C9 C10 H10A 113.8 . . ?
C9 C10 H10B 113.8 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.25(13) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.64(13) . . ?
C16 C15 H15 120.2 . . ?
P2 C18 H18A 113.9 . . ?
P2 C18 H18B 113.9 . . ?
H18A C18 H18B 111.1 . . ?
C19 C18 P2 88.67(8) . . ?
C19 C18 H18A 113.9 . . ?
C19 C18 H18B 113.9 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.44(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.44(13) . . ?
C5 C6 H6 119.8 . . ?
C20 C19 C18 98.51(10) . . ?
C20 C19 H19A 112.1 . . ?
C20 C19 H19B 112.1 . . ?
C18 C19 H19A 112.1 . . ?
C18 C19 H19B 112.1 . . ?
H19A C19 H19B 109.7 . . ?
P1 C8 H8A 113.7 . . ?
P1 C8 H8B 113.7 . . ?
H8A C8 H8B 111.0 . . ?
C9 C8 P1 89.43(9) . . ?
C9 C8 H8A 113.7 . . ?
C9 C8 H8B 113.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.43(13) . . ?
C5 C4 H4 119.8 . . ?
C10 C9 H9A 111.9 . . ?
C10 C9 H9B 111.9 . . ?
C8 C9 C10 99.23(11) . . ?
C8 C9 H9A 111.9 . . ?
C8 C9 H9B 111.9 . . ?
H9A C9 H9B 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C20 C19 C18 15.63(10) . . . . ?
P2 C18 C19 C20 -15.64(10) . . . . ?
S2 P2 C11 C12 62.35(10) . . . . ?
S2 P2 C20 C19 -134.37(7) . . . . ?
S2 P2 C18 C19 136.18(7) . . . . ?
P1 C10 C9 C8 8.34(10) . . . . ?
P1 C8 C9 C10 -8.35(10) . . . . ?
S1 P1 C1 C2 -68.90(10) . . . . ?
S1 P1 C10 C9 -127.21(7) . . . . ?
S1 P1 C8 C9 127.88(7) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C12 C17 C16 C15 -0.3(2) . . . . ?
C2 C7 C6 C5 0.1(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C11 P2 C20 C19 91.58(9) . . . . ?
C11 P2 C18 C19 -91.13(9) . . . . ?
C11 C12 C13 C14 177.61(12) . . . . ?
C11 C12 C17 C16 -177.37(12) . . . . ?
C7 C2 C3 C4 -0.8(2) . . . . ?
C7 C2 C1 P1 82.92(14) . . . . ?
C13 C12 C11 P2 -82.59(13) . . . . ?
C13 C12 C17 C16 0.96(19) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C3 C2 C1 P1 -95.61(13) . . . . ?
C1 P1 C10 C9 98.70(9) . . . . ?
C1 P1 C8 C9 -97.72(9) . . . . ?
C1 C2 C7 C6 -177.94(12) . . . . ?
C1 C2 C3 C4 177.76(12) . . . . ?
C17 C12 C11 P2 95.70(13) . . . . ?
C17 C12 C13 C14 -0.71(19) . . . . ?
C17 C16 C15 C14 -0.7(2) . . . . ?
C20 P2 C11 C12 -158.92(9) . . . . ?
C20 P2 C18 C19 13.30(8) . . . . ?
C10 P1 C1 C2 68.25(11) . . . . ?
C10 P1 C8 C9 7.12(8) . . . . ?
C18 P2 C11 C12 -74.17(10) . . . . ?
C18 P2 C20 C19 -13.33(8) . . . . ?
C6 C5 C4 C3 0.5(2) . . . . ?
C8 P1 C1 C2 154.01(10) . . . . ?
C8 P1 C10 C9 -7.09(8) . . . . ?
C4 C5 C6 C7 -0.7(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.463
####################################################################### 
# 
# 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_twin_nochmal_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2232612'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H17 P S'
_chemical_formula_sum            'C12 H17 P S'
_chemical_formula_weight         224.28
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H17PS
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   19.0300(5)
_cell_length_b                   6.1666(2)
_cell_length_c                   10.2233(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.346(2)
_cell_angle_gamma                90
_cell_volume                     1189.86(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    122.97(11)
_cell_measurement_theta_max      72.8940
_cell_measurement_theta_min      4.6260
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 0 0.1025
0 -4 0 0.0989
-6 0 6 0.0162
6 0 -6 0.0126
12 0 -2 0.0180
-12 0 2 0.0045
12 0 1 0.0181
-9 0 -4 0.0027

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1488 4.0045 -0.0385 -0.0065 0.0077 -0.9999
-0.1488 -4.0045 0.0385 0.0065 -0.0077 0.9999
-5.9656 0.2629 6.1494 0.1833 -0.9810 -0.0642
5.9831 -0.0409 -6.1611 -0.1840 0.9829 0.0087
12.0235 0.1515 -2.2911 -0.8529 0.5203 -0.0419
-12.0308 0.0485 2.2948 0.8535 -0.5210 -0.0081
11.7624 0.3496 1.1242 -0.9955 0.0237 -0.0916
-9.3222 -0.0246 -3.6866 0.9232 0.3843 0.0099

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6716
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.906
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.97(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  62.00   0.50    0.50    --   34.00  78.00-121.68   50
  2  ω     37.00  62.00   0.50    0.50    --   34.00  78.00-167.60   50
  3  ω     76.00 101.00   0.50    0.50    --   70.00  73.00-176.40   50
  4  ω     80.00 105.00   0.50    0.50    --   78.00  79.00  -0.35   50
  5  ω     65.00  90.00   0.50    0.50    --   58.00  71.00 -84.55   50
  6  ω     69.00  94.00   0.50    0.50    --   62.00  71.00  36.82   50
  7  ω     65.00  90.00   0.50    0.50    --   58.00  71.00  86.01   50
  8  ω     68.00  93.00   0.50    0.50    --   62.00  72.00 109.44   50
  9  ω     76.00 101.00   0.50    0.50    --   70.00  73.00 165.95   50
 10  ω     76.00 102.00   0.50    0.50    --   70.00  73.00 148.41   52
 11  ω     69.00  94.00   0.50    0.50    --   62.00  71.00 105.29   50
 12  ω     69.00  94.00   0.50    0.50    --   62.00  71.00  70.12   50
 13  ω     57.00 118.00   0.50    0.50    --   79.50  19.00  26.19  122
 14  ω     48.00  73.00   0.50    0.50    --   79.50  18.00 -72.87   50
 15  ω     38.00  63.00   0.50    0.50    --   62.33  -0.00-122.00   50
 16  ω     98.00 123.00   0.50    0.50    --   79.50  18.00 -72.87   50
 17  ω     65.00  90.00   0.50    0.50    --   58.00  70.00-163.37   50
 18  ω     65.00  90.00   0.50    0.50    --   58.00  71.00 -89.74   50
 19  ω     51.00  76.00   0.50    0.50    --   75.20  -0.00-122.00   50
 20  ω     62.00  90.00   0.50    0.50    --   62.33   0.00  54.00   56
 21  ω     73.00 112.00   0.50    0.50    --   75.56   0.00  54.00   78
 22  ω     78.00 113.00   0.50    0.50    --   75.56   0.00 120.00   70
 23  ω     44.00  71.00   0.50    0.50    --   75.56   0.00 120.00   54
 24  ω     51.00  76.00   0.50    0.50    --   75.56  -0.00-122.00   50
 25  ω    -88.00 -62.00   0.50    0.50    --  -64.06  -0.00-122.00   52
 26  ω   -105.00 -64.00   0.50    0.50    --  -70.25  -0.00-122.00   82
 27  ω    -59.00 -34.00   0.50    0.50    --  -75.50  60.00 -86.55   50
 28  ω    -97.00 -72.00   0.50    0.50    --  -64.06   0.00  54.00   50
 29  ω   -108.00 -82.00   0.50    0.50    --  -70.25   0.00  54.00   52
 30  ω     54.00  79.00   0.50    0.50    --   54.00  83.00 176.12   50
 31  ω     54.00  79.00   0.50    0.50    --   54.00  83.00 142.15   50
 32  ω      6.00  31.00   0.50    0.50    --   14.00  94.00 164.23   50
 33  ω     34.00  59.00   0.50    0.50    --   34.00  83.00 114.74   50
 34  ω      5.00  30.00   0.50    0.50    --   14.00  96.00  83.64   50
 35  ω     46.00  71.00   0.50    0.50    --   46.00  83.00 141.19   50
 36  ω     42.00  68.00   0.50    0.50    --   42.00  83.00  69.97   52
 37  ω     46.00  71.00   0.50    0.50    --   46.00  82.00 104.36   50
 38  ω     54.00  79.00   0.50    0.50    --   54.00  82.00 -24.31   50
 39  ω     50.00  75.00   0.50    0.50    --   50.00  83.00-145.48   50
 40  ω     38.00  63.00   0.50    0.50    --   38.00  83.00-152.78   50
 41  ω     43.00  68.00   0.50    0.50    --   42.00  81.00-164.53   50
 42  ω      0.00  25.00   0.50    0.50    --   10.00  98.00 -61.29   50
 43  ω     39.00  64.00   0.50    0.50    --   38.00  81.00 -11.43   50
 44  ω     43.00  68.00   0.50    0.50    --   42.00  81.00  98.68   50
 45  ω     39.00  64.00   0.50    0.50    --   38.00  81.00 129.36   50
 46  ω     43.00  68.00   0.50    0.50    --   42.00  81.00 137.12   50
 47  ω     28.00  54.00   0.50    0.50    --   62.33 -95.00   0.00   52
 48  ω     76.00 116.00   0.50    0.50    --   79.50-139.00 -68.95   80
 49  ω     39.00  65.00   0.50    0.50    --   75.20-125.00 -90.00   52
 50  ω     44.00  69.00   0.50    0.50    --   75.20-125.00-120.00   50
 51  ω     79.00 104.00   0.50    0.50    --   75.56-125.00-150.00   50
 52  ω     36.00  86.00   0.50    0.50    --   75.56-125.00-180.00  100
 53  ω     36.00  61.00   0.50    0.50    --   75.56-125.00-150.00   50
 54  ω     38.00  63.00   0.50    0.50    --   75.56 -95.00-180.00   50
 55  ω     48.00  73.00   0.50    0.50    --   75.56 -95.00-150.00   50
 56  ω     30.00  59.00   0.50    0.50    --   62.33 -95.00-150.00   58
 57  ω     37.00  62.00   0.50    0.50    --   75.20 -95.00 -90.00   50
 58  ω     62.00 104.00   0.50    0.50    --   75.20-125.00 -30.00   84
 59  ω     28.00  58.00   0.50    0.50    --   62.33 -95.00 -60.00   60
 60  ω    -87.00 -61.00   0.50    0.50    --  -58.00 -79.00 125.00   52
 61  ω   -110.00 -79.00   0.50    0.50    --  -75.50 -76.00 156.94   62
 62  ω   -108.00 -79.00   0.50    0.50    --  -75.50 -76.00 140.15   58
 63  ω   -106.00 -78.00   0.50    0.50    --  -74.00 -75.00 113.74   56
 64  ω   -104.00 -78.00   0.50    0.50    --  -74.00 -76.00   9.69   52
 65  ω   -101.00 -75.00   0.50    0.50    --  -70.00 -75.00 136.36   52
 66  ω   -103.00 -78.00   0.50    0.50    --  -74.00 -76.00  -6.77   50
 67  ω   -103.00 -77.00   0.50    0.50    --  -70.00 -74.00 -71.46   52
 68  ω   -104.00 -79.00   0.50    0.50    --  -75.50 -79.00-118.70   50
 69  ω   -103.00 -76.00   0.50    0.50    --  -70.00 -74.00-124.72   54
 70  ω   -107.00 -78.00   0.50    0.50    --  -74.00 -77.00-153.20   58
 71  ω   -122.00 -97.00   0.50    0.50    --  -75.50 -40.00-167.95   50
 72  ω   -103.00 -77.00   0.50    0.50    --  -70.00 -74.00-151.37   52
 73  ω   -100.00 -75.00   0.50    0.50    --  -70.00 -73.00-120.74   50
 74  ω   -117.00 -92.00   0.50    0.50    --  -75.50 -59.00  32.66   50
 75  ω    -95.00 -69.00   0.50    0.50    --  -62.00 -70.00  63.53   52
 76  ω   -111.00 -79.00   0.50    0.50    --  -75.50 -89.00 131.14   64
 77  ω   -110.00 -67.00   0.50    0.50    --  -75.50-140.00 -25.67   86
 78  ω   -102.00 -77.00   0.50    0.50    --  -75.50 -89.00  68.55   50
 79  ω    -61.00 -36.00   0.50    0.50    --  -75.50 121.00  66.56   50
 80  ω    -55.00 -17.00   0.50    0.50    --  -42.00 134.00 178.68   76
 81  ω    -19.00   6.00   0.50    0.50    --   -6.00 102.00 123.96   50
 82  ω    -94.00 -68.00   0.50    0.50    --  -70.25 125.00 -60.00   52
 83  ω    -54.00 -28.00   0.50    0.50    --  -70.25 125.00 -60.00   52
 84  ω    -72.00 -47.00   0.50    0.50    --  -75.50 130.00-151.45   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0800815000
_diffrn_orient_matrix_UB_12      0.0008947000
_diffrn_orient_matrix_UB_13      -0.0479171000
_diffrn_orient_matrix_UB_21      0.0158007000
_diffrn_orient_matrix_UB_22      -0.0000539000
_diffrn_orient_matrix_UB_23      -0.1441891000
_diffrn_orient_matrix_UB_31      -0.0003580000
_diffrn_orient_matrix_UB_32      -0.2496965000
_diffrn_orient_matrix_UB_33      -0.0001120000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                6045
_reflns_number_total             6716
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1185P)²+0.3336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.556(3)
 0.444(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C1(H1A,H1B), C16(H16A,H16B), C14(H14A,H14B), C15(H15A,H15B),
 C4(H4A,H4B), C2(H2A,H2B), C17(H17A,H17B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,
 H6B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C11(H11), C9(H9), C21(H21), C24(H24), C23(H23), C20(H20),
 C12(H12), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.79168(9) 0.1418(3) 0.34166(16) 0.0239(5) Uani 1 1 d . . . . .
S1 S 0.79774(10) -0.1758(3) 0.35155(18) 0.0317(6) Uani 1 1 d . . . . .
P2 P 1.21096(9) -0.3495(3) 0.43595(16) 0.0238(5) Uani 1 1 d . . . . .
C18 C 1.2985(4) -0.2389(11) 0.4197(8) 0.0297(15) Uani 1 1 d . . . . .
H18A H 1.317588 -0.313229 0.345944 0.036 Uiso 1 1 calc R U . . .
H18B H 1.293625 -0.083038 0.397102 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8223(4) 0.2716(10) 0.4979(7) 0.0285(15) Uani 1 1 d . . . . .
H1A H 0.810049 0.427683 0.492763 0.034 Uiso 1 1 calc R U . . .
H1B H 0.798337 0.205609 0.568584 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5592(4) 0.1207(13) 0.5705(8) 0.0389(18) Uani 1 1 d . . . . .
H10 H 0.527673 0.093996 0.633592 0.047 Uiso 1 1 calc R U . . .
C16 C 1.1015(4) -0.2522(10) 0.5743(8) 0.0305(15) Uani 1 1 d . . . . .
H16A H 1.091216 -0.409175 0.579128 0.037 Uiso 1 1 calc R U . . .
H16B H 1.086157 -0.182207 0.653047 0.037 Uiso 1 1 calc R U . . .
C22 C 1.4446(4) -0.3075(13) 0.7741(9) 0.0399(18) Uani 1 1 d . . . . .
H22 H 1.476532 -0.323122 0.852906 0.048 Uiso 1 1 calc R U . . .
C19 C 1.3505(4) -0.2635(11) 0.5430(7) 0.0295(15) Uani 1 1 d . . . . .
C14 C 1.0759(4) -0.2623(11) 0.3234(8) 0.0334(16) Uani 1 1 d . . . . .
H14A H 1.064634 -0.418960 0.324463 0.040 Uiso 1 1 calc R U . . .
H14B H 1.045418 -0.195794 0.248322 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0591(4) -0.1590(12) 0.4520(8) 0.0341(17) Uani 1 1 d . . . . .
H15A H 1.068433 -0.001254 0.448750 0.041 Uiso 1 1 calc R U . . .
H15B H 1.008048 -0.178543 0.458558 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9266(4) 0.2387(12) 0.2901(8) 0.0329(16) Uani 1 1 d . . . . .
H4A H 0.956519 0.307174 0.229331 0.039 Uiso 1 1 calc R U . . .
H4B H 0.938709 0.082569 0.296318 0.039 Uiso 1 1 calc R U . . .
C2 C 0.9017(4) 0.2458(11) 0.5306(8) 0.0308(15) Uani 1 1 d . . . . .
H2A H 0.913112 0.089514 0.540378 0.037 Uiso 1 1 calc R U . . .
H2B H 0.917186 0.316822 0.616273 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5914(4) 0.3209(13) 0.5654(9) 0.0396(18) Uani 1 1 d . . . . .
H11 H 0.581557 0.431992 0.624857 0.047 Uiso 1 1 calc R U . . .
C17 C 1.1812(4) -0.2212(10) 0.5774(7) 0.0258(14) Uani 1 1 d . . . . .
H17A H 1.206189 -0.285246 0.659236 0.031 Uiso 1 1 calc R U . . .
H17B H 1.192401 -0.064407 0.577146 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5732(6) -0.0404(15) 0.4837(11) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.551141 -0.178214 0.487001 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6526(4) 0.2007(12) 0.3840(8) 0.0313(15) Uani 1 1 d . . . . .
C21 C 1.4101(4) -0.1133(13) 0.7447(9) 0.0406(18) Uani 1 1 d . . . . .
H21 H 1.418674 0.006047 0.803338 0.049 Uiso 1 1 calc R U . . .
C3 C 0.9430(4) 0.3420(12) 0.4266(8) 0.0342(17) Uani 1 1 d . . . . .
H3A H 0.994317 0.325758 0.456704 0.041 Uiso 1 1 calc R U . . .
H3B H 0.932631 0.499079 0.418985 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8491(4) 0.2632(11) 0.2338(8) 0.0294(15) Uani 1 1 d . . . . .
H5A H 0.840864 0.192909 0.146152 0.035 Uiso 1 1 calc R U . . .
H5B H 0.837503 0.419113 0.222181 0.035 Uiso 1 1 calc R U . . .
C24 C 1.3847(5) -0.4593(14) 0.5707(11) 0.0349(19) Uani 1 1 d . . . . .
H24 H 1.376128 -0.577958 0.511510 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7032(4) 0.2435(11) 0.2863(7) 0.0297(15) Uani 1 1 d . . . . .
H6A H 0.705706 0.401642 0.270966 0.036 Uiso 1 1 calc R U . . .
H6B H 0.685125 0.173860 0.201389 0.036 Uiso 1 1 calc R U . . .
C23 C 1.4318(6) -0.4811(12) 0.6860(12) 0.038(2) Uani 1 1 d . . . . .
H23 H 1.455538 -0.615213 0.705044 0.046 Uiso 1 1 calc R U . . .
C13 C 1.1525(4) -0.2345(11) 0.3031(7) 0.0297(15) Uani 1 1 d . . . . .
H13A H 1.163042 -0.078132 0.295762 0.036 Uiso 1 1 calc R U . . .
H13B H 1.160636 -0.305264 0.219386 0.036 Uiso 1 1 calc R U . . .
C20 C 1.3628(4) -0.0908(13) 0.6301(8) 0.0337(16) Uani 1 1 d . . . . .
H20 H 1.338890 0.043009 0.611381 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6378(4) 0.3612(12) 0.4743(8) 0.0345(16) Uani 1 1 d . . . . .
H12 H 0.660018 0.499072 0.472871 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6189(6) -0.0018(9) 0.3924(11) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.628102 -0.114452 0.333459 0.036 Uiso 1 1 calc R U . . .
S2 S 1.20794(10) -0.6673(3) 0.44489(17) 0.0305(5) Uani 1 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.964(3) . ?
P1 C1 1.815(7) . ?
P1 C5 1.810(8) . ?
P1 C6 1.818(8) . ?
P2 C18 1.827(8) . ?
P2 C17 1.802(7) . ?
P2 C13 1.789(8) . ?
P2 S2 1.963(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.508(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(11) . ?
C10 C9 1.380(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.513(11) . ?
C16 C17 1.525(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(11) . ?
C22 C23 1.400(13) . ?
C19 C24 1.384(11) . ?
C19 C20 1.389(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(11) . ?
C14 C13 1.507(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.529(10) . ?
C4 C5 1.521(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.521(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.377(15) . ?
C7 C6 1.497(10) . ?
C7 C12 1.406(11) . ?
C7 C8 1.411(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.394(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C23 H23 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 S1 112.6(2) . . ?
C1 P1 C6 107.6(3) . . ?
C5 P1 S1 114.1(2) . . ?
C5 P1 C1 101.7(4) . . ?
C5 P1 C6 106.0(3) . . ?
C6 P1 S1 113.9(2) . . ?
C18 P2 S2 114.2(2) . . ?
C17 P2 C18 107.0(3) . . ?
C17 P2 S2 112.8(2) . . ?
C13 P2 C18 105.6(4) . . ?
C13 P2 C17 101.9(4) . . ?
C13 P2 S2 114.3(2) . . ?
P2 C18 H18A 108.9 . . ?
P2 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 P2 113.3(5) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
P1 C1 H1A 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 P1 110.3(5) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(8) . . ?
H16A C16 H16B 107.8 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.2(6) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(8) . . ?
C23 C22 H22 120.5 . . ?
C24 C19 C18 120.0(7) . . ?
C24 C19 C20 120.1(8) . . ?
C20 C19 C18 119.9(6) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.5(6) . . ?
C16 C15 C14 113.8(6) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C5 C4 C3 112.3(6) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.3(6) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
P2 C17 H17A 109.7 . . ?
P2 C17 H17B 109.7 . . ?
C16 C17 P2 110.0(5) . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(8) . . ?
C8 C9 H9 119.9 . . ?
C12 C7 C6 120.9(7) . . ?
C12 C7 C8 116.9(8) . . ?
C8 C7 C6 122.2(7) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(8) . . ?
C20 C21 H21 119.7 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 C4 114.3(6) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
P1 C5 H5A 109.4 . . ?
P1 C5 H5B 109.4 . . ?
C4 C5 P1 111.1(5) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C19 C24 H24 120.3 . . ?
C19 C24 C23 119.5(8) . . ?
C23 C24 H24 120.3 . . ?
P1 C6 H6A 109.1 . . ?
P1 C6 H6B 109.1 . . ?
C7 C6 P1 112.4(5) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(8) . . ?
C24 C23 H23 119.7 . . ?
P2 C13 H13A 109.3 . . ?
P2 C13 H13B 109.3 . . ?
C14 C13 P2 111.6(5) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20 119.9 . . ?
C11 C12 C7 120.9(7) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C9 C8 C7 121.7(8) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 59.0(7) . . . . ?
S1 P1 C1 C2 69.7(5) . . . . ?
S1 P1 C5 C4 -68.4(5) . . . . ?
S1 P1 C6 C7 67.3(5) . . . . ?
P2 C18 C19 C24 80.5(8) . . . . ?
P2 C18 C19 C20 -98.0(7) . . . . ?
C18 P2 C17 C16 163.3(5) . . . . ?
C18 P2 C13 C14 -164.9(5) . . . . ?
C18 C19 C24 C23 -179.0(8) . . . . ?
C18 C19 C20 C21 179.2(7) . . . . ?
C1 P1 C5 C4 53.1(5) . . . . ?
C1 P1 C6 C7 -58.3(6) . . . . ?
C1 C2 C3 C4 -61.3(8) . . . . ?
C10 C11 C12 C7 0.9(12) . . . . ?
C10 C9 C8 C7 -0.2(15) . . . . ?
C22 C21 C20 C19 -0.8(12) . . . . ?
C19 C24 C23 C22 0.3(15) . . . . ?
C15 C16 C17 P2 -59.2(7) . . . . ?
C15 C14 C13 P2 58.4(7) . . . . ?
C11 C10 C9 C8 0.0(14) . . . . ?
C17 P2 C18 C19 55.1(6) . . . . ?
C17 P2 C13 C14 -53.2(5) . . . . ?
C17 C16 C15 C14 61.2(8) . . . . ?
C9 C10 C11 C12 -0.4(12) . . . . ?
C21 C22 C23 C24 -0.4(15) . . . . ?
C3 C4 C5 P1 -58.5(7) . . . . ?
C5 P1 C1 C2 -52.8(5) . . . . ?
C5 P1 C6 C7 -166.5(5) . . . . ?
C5 C4 C3 C2 60.5(8) . . . . ?
C24 C19 C20 C21 0.7(11) . . . . ?
C6 P1 C1 C2 -163.9(4) . . . . ?
C6 P1 C5 C4 165.4(5) . . . . ?
C6 C7 C12 C11 -179.5(7) . . . . ?
C6 C7 C8 C9 179.1(8) . . . . ?
C23 C22 C21 C20 0.6(13) . . . . ?
C13 P2 C18 C19 163.2(5) . . . . ?
C13 P2 C17 C16 52.7(5) . . . . ?
C13 C14 C15 C16 -60.2(8) . . . . ?
C20 C19 C24 C23 -0.5(13) . . . . ?
C12 C7 C6 P1 97.0(7) . . . . ?
C12 C7 C8 C9 0.7(14) . . . . ?
C8 C7 C6 P1 -81.4(9) . . . . ?
C8 C7 C12 C11 -1.0(11) . . . . ?
S2 P2 C18 C19 -70.4(5) . . . . ?
S2 P2 C17 C16 -70.3(5) . . . . ?
S2 P2 C13 C14 68.8(5) . . . . ?

_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 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.718
_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 0.556(3) 8131 12828 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.444(3) 7988 12828 nmt -1.0000 -0.0020 -0.4743 0.0004 -0.9999 0.0002 -0.0009
-0.0004 0.9998

_twin_special_details            
;
Component 2 rotated by 179.9243° 
around [-0.23 0.00 0.97] (reciprocal) or [-0.00 -0.00 1.00] (direct)
;
_vrf_PLAT340_twin_nochmal_twin1_hklf4 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01164 Ang.  
RESPONSE: The low C-C bond precision might be a result of the twinning.
;
####################################################################### 
# 
# 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_913_abs_gaus_nichtzentro
_database_code_depnum_ccdc_archive 'CCDC 2232611'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H15 P S'
_chemical_formula_sum            'C11 H15 P S'
_chemical_formula_weight         210.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C11H15PS
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   16.0552(8)
_cell_length_b                   10.9392(5)
_cell_length_c                   6.2040(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1089.61(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    122.98(10)
_cell_measurement_theta_max      74.3450
_cell_measurement_theta_min      4.8380
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    3.615
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 4 0.0721
3 7 0 0.0181
-3 -7 0 0.0190
-10 3 0 0.0153
10 -3 0 0.0118
-4 -5 -2 0.0726
10 0 0 0.0136

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7356 1.1032 3.9689 0.1077 -0.1487 0.9830
3.2161 6.7460 -0.2074 0.5640 -0.8186 -0.1087
-3.2114 -6.7487 0.1886 -0.5643 0.8190 0.1040
-9.5406 2.8215 -0.2236 0.8769 0.4782 0.0495
9.5763 -2.7792 -0.1535 -0.8688 -0.4742 -0.1429
-3.6813 -5.2370 -2.3174 -0.3320 0.7922 -0.5120
10.4164 0.0809 0.0013 -0.6025 -0.7886 -0.1230

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            8454
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.471
_diffrn_reflns_theta_min         4.892
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_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     54.00 105.00   0.25    2.50    --   64.62-160.00  35.00  204
  2  ω     53.00  89.00   0.25    2.50    --   64.62 160.00  67.00  144
  3  ω    -97.00 -72.00   0.25    2.50    --  -66.78 160.00  67.00  100
  4  ω    -98.00 -73.00   0.25    2.50    --  -66.78-160.00  35.00  100
  5  ω    -90.00 -58.00   0.25    2.50    --  -67.46 118.00 -85.00  128
  6  ω     55.00  80.00   0.25    2.50    --   73.00-160.00  35.00  100
  7  ω     59.00  86.00   0.25    2.50    --   76.41-118.00-171.00  108
  8  ω     56.00  81.00   0.25    2.50    --   76.41 160.00  67.00  100
  9  ω    -86.00 -25.00   0.25    2.50    --  -66.78 125.00-180.00  244
 10  ω   -110.00 -40.00   0.25    2.50    --  -66.78 -15.00-150.00  280
 11  ω   -110.00 -49.00   0.25    2.50    --  -67.46 -15.00 150.00  244
 12  ω     41.00 103.00   0.25    2.50    --   76.41-125.00 -60.00  248
 13  ω     67.00  94.00   0.25    2.50    --   76.41-125.00  60.00  108
 14  ω     48.00 107.00   0.25    2.50    --   76.41  15.00   0.00  236
 15  ω     57.00 101.00   0.25    2.50    --   76.41-125.00 -90.00  176
 16  ω     53.00  86.00   0.25    2.50    --   76.41-125.00-150.00  132
 17  ω     42.00 102.00   0.25    2.50    --   76.41-125.00 -30.00  240
 18  ω     36.00  61.00   0.25    2.50    --   76.41-125.00  60.00  100
 19  ω     57.00 103.00   0.25    2.50    --   76.41-125.00-120.00  184
 20  ω     61.00  86.00   0.25    2.50    --   76.41  15.00-120.00  100
 21  ω     87.00 114.00   0.25    2.50    --   76.41  15.00-120.00  108
 22  ω     49.00 117.00   0.25    2.50    --   76.41  15.00  90.00  272
 23  ω     45.00  88.00   0.25    2.50    --   76.41-125.00  90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0586998000
_diffrn_orient_matrix_UB_12      0.1111366000
_diffrn_orient_matrix_UB_13      -0.0146290000
_diffrn_orient_matrix_UB_21      -0.0750341000
_diffrn_orient_matrix_UB_22      -0.0864175000
_diffrn_orient_matrix_UB_23      -0.0273567000
_diffrn_orient_matrix_UB_31      -0.0118166000
_diffrn_orient_matrix_UB_32      -0.0029056000
_diffrn_orient_matrix_UB_33      0.2462906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.489
_reflns_Friedel_fraction_full    0.636
_reflns_Friedel_fraction_max     0.591
_reflns_number_gt                1706
_reflns_number_total             1811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+0.3581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C1(H1A,H1B), C10(H10A,H10B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.23338(7) 0.52053(10) 0.5443(2) 0.0246(3) Uani 1 1 d . . . . .
S1 S 0.29157(8) 0.66315(10) 0.6603(3) 0.0342(4) Uani 1 1 d . . . . .
C2 C 0.3651(3) 0.3590(4) 0.6328(9) 0.0269(10) Uani 1 1 d . . . . .
C3 C 0.4029(3) 0.3099(4) 0.4508(9) 0.0314(11) Uani 1 1 d . . . . .
H3 H 0.369651 0.285183 0.331971 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4885(4) 0.2968(5) 0.4410(10) 0.0381(12) Uani 1 1 d . . . . .
H4 H 0.513822 0.263955 0.315243 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1205(3) 0.5165(4) 0.5855(9) 0.0304(12) Uani 1 1 d . . . . .
H8A H 0.102673 0.435265 0.638778 0.036 Uiso 1 1 calc R U . . .
H8B H 0.103093 0.579501 0.690771 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2283(4) 0.5121(5) 0.2519(10) 0.0342(12) Uani 1 1 d . . . . .
H11A H 0.243577 0.591598 0.186700 0.041 Uiso 1 1 calc R U . . .
H11B H 0.266803 0.448596 0.196865 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4147(3) 0.3945(4) 0.8054(9) 0.0332(11) Uani 1 1 d . . . . .
H7 H 0.389607 0.428881 0.930213 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2716(3) 0.3738(4) 0.6438(10) 0.0291(10) Uani 1 1 d . . . . .
H1A H 0.253680 0.363801 0.795409 0.035 Uiso 1 1 calc R U . . .
H1B H 0.245413 0.307577 0.558681 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5011(3) 0.3801(5) 0.7968(10) 0.0370(12) Uani 1 1 d . . . . .
H6 H 0.534626 0.403760 0.915897 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1386(4) 0.4795(5) 0.1990(9) 0.0407(14) Uani 1 1 d . . . . .
H10A H 0.124539 0.506982 0.051352 0.049 Uiso 1 1 calc R U . . .
H10B H 0.130627 0.389823 0.206656 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5373(3) 0.3315(4) 0.6151(11) 0.0397(14) Uani 1 1 d . . . . .
H5 H 0.596059 0.321716 0.608698 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0831(3) 0.5426(5) 0.3617(10) 0.0363(12) Uani 1 1 d . . . . .
H9A H 0.025557 0.510335 0.352743 0.044 Uiso 1 1 calc R U . . .
H9B H 0.081554 0.631754 0.334137 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9557(16) . ?
P1 C8 1.831(5) . ?
P1 C11 1.818(7) . ?
P1 C1 1.826(5) . ?
C2 C3 1.390(7) . ?
C2 C7 1.390(7) . ?
C2 C1 1.511(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.540(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.521(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.397(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.376(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.514(8) . ?
C5 H5 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
C8 P1 S1 116.16(17) . . ?
C11 P1 S1 115.39(19) . . ?
C11 P1 C8 95.4(3) . . ?
C11 P1 C1 107.9(3) . . ?
C1 P1 S1 114.61(17) . . ?
C1 P1 C8 105.3(2) . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 120.3(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
P1 C8 H8A 110.8 . . ?
P1 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C9 C8 P1 104.8(4) . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
P1 C11 H11A 110.6 . . ?
P1 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C10 C11 P1 105.6(4) . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.5(5) . . ?
C6 C7 H7 119.7 . . ?
P1 C1 H1A 108.7 . . ?
P1 C1 H1B 108.7 . . ?
C2 C1 P1 114.4(3) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 C11 107.9(5) . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C10 C9 C8 106.6(4) . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C8 C9 C10 37.1(5) . . . . ?
P1 C11 C10 C9 35.6(5) . . . . ?
S1 P1 C8 C9 107.2(3) . . . . ?
S1 P1 C11 C10 -134.0(3) . . . . ?
S1 P1 C1 C2 -48.9(5) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C7 C6 C5 0.7(8) . . . . ?
C3 C2 C7 C6 -0.6(7) . . . . ?
C3 C2 C1 P1 -90.0(5) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C8 P1 C11 C10 -11.6(4) . . . . ?
C8 P1 C1 C2 -177.8(4) . . . . ?
C11 P1 C8 C9 -14.5(4) . . . . ?
C11 P1 C1 C2 81.2(4) . . . . ?
C11 C10 C9 C8 -48.1(6) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
C7 C2 C1 P1 89.9(5) . . . . ?
C7 C6 C5 C4 -0.1(7) . . . . ?
C1 P1 C8 C9 -124.8(3) . . . . ?
C1 P1 C11 C10 96.4(4) . . . . ?
C1 C2 C3 C4 179.8(4) . . . . ?
C1 C2 C7 C6 179.5(4) . . . . ?

_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 2.170
_oxdiff_exptl_absorpt_empirical_full_min 0.539
####################################################################### 
# 
# 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_rea914_mp_abs_
_database_code_depnum_ccdc_archive 'CCDC 2232613'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 P S'
_chemical_formula_sum            'C13 H19 P S'
_chemical_formula_weight         238.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13H19PS
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.92590(10)
_cell_length_b                   9.99760(10)
_cell_length_c                   19.73260(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.2160(10)
_cell_angle_gamma                90
_cell_volume                     2543.10(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36019
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      74.4740
_cell_measurement_theta_min      3.3710
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -2 0.0279
-1 0 2 0.1693
1 0 -2 0.1684
-2 -1 1 0.1187
-1 -2 -1 0.0369
1 2 1 0.0207
-2 -2 1 0.1006
0 -1 0 0.0396
1 -2 1 0.0423
-1 2 -1 0.0225
-1 1 1 0.1104
1 -1 -1 0.1174
1 -1 1 0.0396
-1 1 -1 0.0225
-1 0 -1 0.0252
1 0 1 0.0261
-2 0 -1 0.0563
1 0 2 0.0678
2 0 1 0.0570
0 0 -1 0.1337
0 1 1 0.0701
1 2 -1 0.0634

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9375 -1.0759 -1.9988 -0.0499 -0.3292 -0.0055
-0.9979 -0.0284 1.9983 -0.0065 -0.0099 0.1893
0.9979 0.0284 -1.9983 0.0065 0.0099 -0.1893
-1.9353 -1.0661 0.9976 0.0308 -0.2200 0.1860
-0.8747 -2.0372 -1.0035 0.1618 -0.3010 -0.0047
0.8747 2.0372 1.0035 -0.1618 0.3010 0.0047
-1.8726 -2.0656 0.9949 0.1552 -0.3109 0.1847
0.0627 -0.9995 -0.0027 0.1245 -0.0910 -0.0013
1.1255 -1.9608 0.9926 0.3361 -0.0628 -0.0005
-1.1255 1.9608 -0.9926 -0.3361 0.0628 0.0005
-1.0613 0.9678 1.0023 -0.1579 0.0446 0.1268
1.0613 -0.9678 -1.0023 0.1579 -0.0446 -0.1268
1.0628 -0.9613 0.9953 0.2117 0.0282 0.0008
-1.0628 0.9613 -0.9953 -0.2117 -0.0282 -0.0008
-1.0001 -0.0382 -0.9980 -0.0872 -0.1191 -0.0021
1.0001 0.0382 0.9980 0.0872 0.1191 0.0021
-1.9994 -0.0731 -0.9973 -0.1475 -0.2018 0.0596
1.0008 0.0414 1.9968 0.1141 0.1555 0.0659
1.9994 0.0731 0.9973 0.1475 0.2018 -0.0596
-0.0007 -0.0033 -0.9988 -0.0269 -0.0364 -0.0638
-0.0620 1.0028 1.0015 -0.0976 0.1273 0.0651
0.8732 2.0307 -0.9941 -0.2155 0.2282 -0.1229

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54571
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.952
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00 120.00   0.50    0.45    --   76.70  15.00 150.00  144
  2  ω     73.00 116.00   0.50    0.45    --   76.70  15.00  60.00   86
  3  ω     63.00 120.00   0.50    0.45    --   77.25  21.00   3.44  114
  4  ω     48.00  73.00   0.50    0.45    --   76.70  15.00 -60.00   50
  5  ω     53.00 119.00   0.50    0.45    --   77.25  17.00-157.77  132
  6  ω     37.00  95.00   0.50    0.45    --   64.79  15.00-180.00  116
  7  ω     47.00  76.00   0.50    0.45    --   76.70   0.00 -60.00   58
  8  ω     77.00 111.00   0.50    0.45    --   76.70   0.00  90.00   68
  9  ω     43.00  72.00   0.50    0.45    --   76.70   0.00  90.00   58
 10  ω    -93.00 -49.00   0.50    0.45    --  -67.57 125.00 -60.00   88
 11  ω    -86.00 -61.00   0.50    0.45    --  -66.86 135.00  -5.00   50
 12  ω    -87.00 -62.00   0.50    0.45    --  -67.57 135.00  -5.00   50
 13  ω    -94.00 -32.00   0.50    0.45    --  -67.57 125.00  30.00  124
 14  ω    -93.00 -29.00   0.50    0.45    --  -66.86 125.00  60.00  128
 15  ω    -76.00 -50.00   0.50    0.45    --  -67.57 135.00 174.00   52
 16  ω    -96.00 -70.00   0.50    0.45    --  -66.86 135.00 174.00   52
 17  ω    -92.00 -29.00   0.50    0.45    --  -66.86 125.00 120.00  126
 18  ω    -94.00 -68.00   0.50    0.45    --  -67.57 125.00 -30.00   52
 19  ω    -63.00 -38.00   0.50    0.45    --  -67.57 125.00 -30.00   50
 20  ω    -93.00 -34.00   0.50    0.45    --  -67.57 125.00-120.00  118
 21  ω    -61.00 -36.00   0.50    0.45    --  -73.25  59.00 -12.37   50
 22  ω    -58.00 -33.00   0.50    0.45    --  -73.25  53.00  27.55   50
 23  ω   -100.00 -35.00   0.50    0.45    --  -66.86   0.00   0.00  130
 24  ω   -101.00 -35.00   0.50    0.45    --  -67.57   0.00-180.00  132
 25  ω    -96.00 -34.00   0.50    0.45    --  -66.86   0.00 -90.00  124
 26  ω   -109.00 -78.00   0.50    0.45    --  -67.57 -15.00 -90.00   62
 27  ω   -118.00 -93.00   0.50    0.45    --  -73.25 -32.00 126.19   50
 28  ω     36.00  61.00   0.50    0.45    --   64.79-135.00 108.00   50
 29  ω     77.00 103.00   0.50    0.45    --   72.89-135.00 108.00   52
 30  ω     65.00  91.00   0.50    0.45    --   76.70-135.00 108.00   52
 31  ω     74.00  99.00   0.50    0.45    --   72.89-125.00  30.00   50
 32  ω     36.00  61.00   0.50    0.45    --   64.79-135.00 -71.00   50
 33  ω     28.00  54.00   0.50    0.45    --   64.79-125.00 -60.00   52
 34  ω     31.00  57.00   0.50    0.45    --   72.89-125.00 -30.00   52
 35  ω     32.00  58.00   0.50    0.45    --   72.89-125.00  30.00   52
 36  ω     73.00  99.00   0.50    0.45    --   72.89-125.00 -30.00   52
 37  ω     78.00 103.00   0.50    0.45    --   76.70-125.00 -30.00   50
 38  ω     60.00  85.00   0.50    0.45    --   76.70-135.00 -71.00   50
 39  ω     74.00  99.00   0.50    0.45    --   72.89-125.00-180.00   50
 40  ω     41.00 104.00   0.50    0.45    --   72.89-135.00 -71.00  126
 41  ω     43.00 103.00   0.50    0.45    --   76.70-125.00 -60.00  120
 42  ω     35.00  72.00   0.50    0.45    --   76.70-125.00 -30.00   74
 43  ω     70.00 102.00   0.50    0.45    --   76.70-125.00 -90.00   64
 44  ω     35.00 103.00   0.50    0.45    --   76.70-125.00  30.00  136
 45  ω     36.00 103.00   0.50    0.45    --   76.70-125.00  90.00  134
 46  ω     43.00 103.00   0.50    0.45    --   76.70-125.00 150.00  120
 47  ω     36.00 100.00   0.50    0.45    --   76.70-125.00 120.00  128
 48  ω     58.00  99.00   0.50    0.45    --   76.70-125.00  60.00   82
 49  ω     37.00 103.00   0.50    0.45    --   76.70-125.00   0.00  132
 50  ω     38.00 102.00   0.50    0.45    --   76.70-125.00-120.00  128
 51  ω     50.00  87.00   0.50    0.45    --   77.25-107.00-177.85   74
 52  ω     45.00 103.00   0.50    0.45    --   76.70-125.00-180.00  116
 53  ω     56.00 102.00   0.50    0.45    --   76.70-125.00-150.00   92
 54  ω     42.00  70.00   0.50    0.45    --   77.25 -94.00 -74.68   56
 55  ω     75.00 102.00   0.50    0.45    --   76.70 135.00  -5.00   54
 56  ω     81.00 112.00   0.50    0.45    --   77.25  91.00-139.41   62
 57  ω     69.00 104.00   0.50    0.45    --   76.70 135.00 174.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0645739000
_diffrn_orient_matrix_UB_12      -0.1205624000
_diffrn_orient_matrix_UB_13      0.0272638000
_diffrn_orient_matrix_UB_21      0.0794505000
_diffrn_orient_matrix_UB_22      0.0958799000
_diffrn_orient_matrix_UB_23      0.0360684000
_diffrn_orient_matrix_UB_31      -0.0616188000
_diffrn_orient_matrix_UB_32      -0.0027464000
_diffrn_orient_matrix_UB_33      0.0639344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                9952
_reflns_number_total             10219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.171(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10219
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.027
_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)+(0.0817P)²+0.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.829(15)
 0.171(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C47(H47A,H47B), C14(H14A,H14B), C16(H16A,H16B), C42(H42A,
 H42B), C27(H27A,H27B), C7(H7A,H7B), C20(H20A,H20B), C15(H15A,H15B), C1(H1A,
 H1B), C45(H45A,H45B), C6(H6A,H6B), C31(H31A,H31B), C34(H34A,H34B), C17(H17A,
 H17B), C33(H33A,H33B), C29(H29A,H29B), C19(H19A,H19B), C5(H5A,H5B), C32(H32A,
 H32B), C30(H30A,H30B), C43(H43A,H43B), C46(H46A,H46B), C44(H44A,H44B), C4(H4A,
 H4B), C18(H18A,H18B), C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C49(H49), C25(H25), C22(H22), C36(H36), C13(H13), C50(H50), C9(H9),
 C24(H24), C53(H53), C23(H23), C40(H40), C10(H10), C51(H51), C12(H12), C38(H38),
  C52(H52), C11(H11), C37(H37), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41439(5) 0.47624(7) 0.08576(3) 0.01825(15) Uani 1 1 d . . . . .
S4 S 0.54536(5) 0.52952(7) 0.89960(3) 0.02387(16) Uani 1 1 d . . . . .
P2 P 0.16797(5) 0.52599(7) 0.33516(3) 0.01761(15) Uani 1 1 d . . . . .
S1 S 0.34638(5) 0.45880(7) 0.17135(3) 0.02373(16) Uani 1 1 d . . . . .
P3 P 0.88603(5) 0.48737(7) 0.57087(3) 0.01930(16) Uani 1 1 d . . . . .
S2 S 0.08010(5) 0.54606(7) 0.41187(3) 0.02363(16) Uani 1 1 d . . . . .
P4 P 0.62473(5) 0.51508(7) 0.81859(3) 0.01905(15) Uani 1 1 d . . . . .
S3 S 0.79172(6) 0.47076(7) 0.64418(3) 0.02633(16) Uani 1 1 d . . . . .
C21 C 0.3607(2) 0.5002(3) 0.40743(13) 0.0209(6) Uani 1 1 d . . . . .
C48 C 0.8243(2) 0.5026(3) 0.88480(14) 0.0235(6) Uani 1 1 d . . . . .
C26 C 0.4185(2) 0.3893(3) 0.38928(15) 0.0247(6) Uani 1 1 d . . . . .
H26 H 0.423387 0.368615 0.342647 0.030 Uiso 1 1 calc R U . . .
C41 C 0.6359(2) 0.3460(3) 0.78653(13) 0.0194(5) Uani 1 1 d . . . . .
H41A H 0.681487 0.347583 0.748332 0.023 Uiso 1 1 calc R U . . .
H41B H 0.670324 0.289934 0.822918 0.023 Uiso 1 1 calc R U . . .
C49 C 0.8899(2) 0.3991(3) 0.86785(15) 0.0266(6) Uani 1 1 d . . . . .
H49 H 0.893882 0.375773 0.821446 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6188(2) 0.4992(3) 0.14067(14) 0.0241(6) Uani 1 1 d . . . . .
C47 C 0.7578(2) 0.5764(3) 0.83116(13) 0.0233(6) Uani 1 1 d . . . . .
H47A H 0.790615 0.569870 0.787505 0.028 Uiso 1 1 calc R U . . .
H47B H 0.755973 0.672155 0.843781 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1761(2) 0.3543(3) 0.30666(13) 0.0193(5) Uani 1 1 d . . . . .
H14A H 0.232571 0.347181 0.275576 0.023 Uiso 1 1 calc R U . . .
H14B H 0.194559 0.296526 0.346466 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0566(2) 0.3553(3) 0.19716(14) 0.0267(6) Uani 1 1 d . . . . .
H16A H 0.124949 0.373373 0.179522 0.032 Uiso 1 1 calc R U . . .
H16B H 0.023240 0.283386 0.168817 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4687(2) 0.3092(3) 0.43896(15) 0.0282(6) Uani 1 1 d . . . . .
H25 H 0.507254 0.233554 0.426069 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5330(2) 0.2798(3) 0.76201(13) 0.0211(5) Uani 1 1 d . . . . .
H42A H 0.547552 0.187130 0.747772 0.025 Uiso 1 1 calc R U . . .
H42B H 0.488919 0.274314 0.800857 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3549(2) 0.5291(3) 0.47580(14) 0.0237(6) Uani 1 1 d . . . . .
H22 H 0.315370 0.603584 0.488887 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8482(2) 0.3878(3) 0.49661(14) 0.0242(6) Uani 1 1 d . . . . .
H27A H 0.890459 0.416140 0.459300 0.029 Uiso 1 1 calc R U . . .
H27B H 0.865419 0.293231 0.507026 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5486(2) 0.4180(3) 0.09184(13) 0.0225(6) Uani 1 1 d . . . . .
H7A H 0.550325 0.323388 0.106734 0.027 Uiso 1 1 calc R U . . .
H7B H 0.575593 0.421762 0.046204 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3018(2) 0.5824(3) 0.35364(13) 0.0204(5) Uani 1 1 d . . . . .
H20A H 0.338468 0.578599 0.311370 0.025 Uiso 1 1 calc R U . . .
H20B H 0.301102 0.676822 0.368700 0.025 Uiso 1 1 calc R U . . .
C15 C 0.0753(2) 0.3021(3) 0.26998(14) 0.0225(6) Uani 1 1 d . . . . .
H15A H 0.077745 0.203141 0.268638 0.027 Uiso 1 1 calc R U . . .
H15B H 0.016141 0.328180 0.296271 0.027 Uiso 1 1 calc R U . . .
C1 C 0.3505(2) 0.3765(3) 0.01820(14) 0.0237(6) Uani 1 1 d . . . . .
H1A H 0.384196 0.393438 -0.024450 0.028 Uiso 1 1 calc R U . . .
H1B H 0.359628 0.280568 0.029559 0.028 Uiso 1 1 calc R U . . .
C45 C 0.4543(2) 0.6065(3) 0.73098(16) 0.0288(6) Uani 1 1 d . . . . .
H45A H 0.437419 0.653079 0.687289 0.035 Uiso 1 1 calc R U . . .
H45B H 0.420885 0.657234 0.766505 0.035 Uiso 1 1 calc R U . . .
C36 C 1.1382(2) 0.6140(3) 0.63758(16) 0.0281(6) Uani 1 1 d . . . . .
H36 H 1.149076 0.637986 0.592070 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4166(2) 0.6472(3) 0.05533(14) 0.0218(6) Uani 1 1 d . . . . .
H6A H 0.444939 0.705582 0.092763 0.026 Uiso 1 1 calc R U . . .
H6B H 0.464042 0.652695 0.018255 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6257(2) 0.4712(3) 0.21003(14) 0.0286(6) Uani 1 1 d . . . . .
H13 H 0.588470 0.397624 0.226526 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7554(3) 0.6500(3) 0.44380(14) 0.0285(6) Uani 1 1 d . . . . .
H31A H 0.811936 0.615748 0.417326 0.034 Uiso 1 1 calc R U . . .
H31B H 0.715168 0.715714 0.415068 0.034 Uiso 1 1 calc R U . . .
C50 C 0.9495(2) 0.3297(4) 0.91741(17) 0.0341(7) Uani 1 1 d . . . . .
H50 H 0.994020 0.259693 0.904938 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0182(2) 0.4287(3) 0.59332(14) 0.0236(6) Uani 1 1 d . . . . .
H34A H 1.015441 0.333250 0.606360 0.028 Uiso 1 1 calc R U . . .
H34B H 1.058495 0.435015 0.552666 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6739(2) 0.6080(3) 0.11797(16) 0.0293(6) Uani 1 1 d . . . . .
H9 H 0.670232 0.628610 0.070864 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0098(2) 0.4818(3) 0.18704(15) 0.0301(6) Uani 1 1 d . . . . .
H17A H 0.001553 0.518679 0.141624 0.036 Uiso 1 1 calc R U . . .
H17B H -0.083572 0.454812 0.186316 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9016(2) 0.6573(3) 0.54066(14) 0.0198(5) Uani 1 1 d . . . . .
H33A H 0.927147 0.713807 0.579576 0.024 Uiso 1 1 calc R U . . .
H33B H 0.955519 0.657394 0.507528 0.024 Uiso 1 1 calc R U . . .
C29 C 0.7333(2) 0.3955(3) 0.47093(17) 0.0310(7) Uani 1 1 d . . . . .
H29A H 0.724957 0.346552 0.427257 0.037 Uiso 1 1 calc R U . . .
H29B H 0.692909 0.346450 0.503658 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1215(2) 0.6249(3) 0.26193(14) 0.0211(5) Uani 1 1 d . . . . .
H19A H 0.128263 0.721076 0.273453 0.025 Uiso 1 1 calc R U . . .
H19B H 0.165407 0.606718 0.223939 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4630(2) 0.3390(3) 0.50738(15) 0.0280(6) Uani 1 1 d . . . . .
H24 H 0.497309 0.284198 0.541354 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3098(2) 0.7004(3) 0.02908(14) 0.0238(6) Uani 1 1 d . . . . .
H5A H 0.312742 0.799203 0.026742 0.029 Uiso 1 1 calc R U . . .
H5B H 0.258451 0.676096 0.061829 0.029 Uiso 1 1 calc R U . . .
C53 C 0.8196(2) 0.5345(4) 0.95322(15) 0.0299(6) Uani 1 1 d . . . . .
H53 H 0.775273 0.604383 0.966026 0.036 Uiso 1 1 calc R U . . .
C35 C 1.0744(2) 0.5055(3) 0.65048(14) 0.0240(6) Uani 1 1 d . . . . .
C32 C 0.8031(2) 0.7210(3) 0.50711(14) 0.0228(6) Uani 1 1 d . . . . .
H32A H 0.750405 0.724743 0.541036 0.027 Uiso 1 1 calc R U . . .
H32B H 0.819212 0.814246 0.494696 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6839(2) 0.5331(3) 0.45993(16) 0.0329(7) Uani 1 1 d . . . . .
H30A H 0.649063 0.556589 0.501343 0.039 Uiso 1 1 calc R U . . .
H30B H 0.629312 0.525711 0.422216 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4716(2) 0.3503(3) 0.70331(14) 0.0255(6) Uani 1 1 d . . . . .
H43A H 0.426033 0.284177 0.678562 0.031 Uiso 1 1 calc R U . . .
H43B H 0.520670 0.384863 0.671291 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4066(2) 0.4496(3) 0.52539(14) 0.0268(6) Uani 1 1 d . . . . .
H23 H 0.403216 0.471494 0.572019 0.032 Uiso 1 1 calc R U . . .
C46 C 0.5723(2) 0.6142(3) 0.74697(14) 0.0228(6) Uani 1 1 d . . . . .
H46A H 0.591337 0.708903 0.755677 0.027 Uiso 1 1 calc R U . . .
H46B H 0.606468 0.585528 0.706077 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4046(2) 0.4668(3) 0.72606(15) 0.0286(6) Uani 1 1 d . . . . .
H44A H 0.342093 0.472425 0.694055 0.034 Uiso 1 1 calc R U . . .
H44B H 0.380935 0.444136 0.771239 0.034 Uiso 1 1 calc R U . . .
C40 C 1.0608(2) 0.4724(4) 0.71774(14) 0.0309(6) Uani 1 1 d . . . . .
H40 H 1.017887 0.398672 0.727381 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2730(3) 0.6455(3) -0.04127(15) 0.0294(6) Uani 1 1 d . . . . .
H4A H 0.234113 0.717227 -0.066632 0.035 Uiso 1 1 calc R U . . .
H4B H 0.335063 0.625427 -0.066035 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7342(2) 0.6866(4) 0.16342(19) 0.0377(8) Uani 1 1 d . . . . .
H10 H 0.771426 0.760503 0.147249 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0078(2) 0.5944(3) 0.23881(15) 0.0260(6) Uani 1 1 d . . . . .
H18A H -0.029211 0.571416 0.279432 0.031 Uiso 1 1 calc R U . . .
H18B H -0.024233 0.676905 0.219068 0.031 Uiso 1 1 calc R U . . .
C51 C 0.9439(3) 0.3631(4) 0.98556(17) 0.0375(8) Uani 1 1 d . . . . .
H51 H 0.984398 0.315858 1.019851 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2342(2) 0.4073(3) 0.00666(15) 0.0297(6) Uani 1 1 d . . . . .
H2A H 0.198261 0.325049 -0.010205 0.036 Uiso 1 1 calc R U . . .
H2B H 0.207611 0.429543 0.051071 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6865(3) 0.5498(4) 0.25537(16) 0.0344(7) Uani 1 1 d . . . . .
H12 H 0.690970 0.529008 0.302477 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2050(3) 0.5209(4) -0.04292(17) 0.0372(7) Uani 1 1 d . . . . .
H3A H 0.202922 0.483633 -0.089485 0.045 Uiso 1 1 calc R U . . .
H3B H 0.133562 0.549504 -0.034989 0.045 Uiso 1 1 calc R U . . .
C38 C 1.1716(3) 0.6524(4) 0.75827(17) 0.0384(8) Uani 1 1 d . . . . .
H38 H 1.204695 0.701890 0.794819 0.046 Uiso 1 1 calc R U . . .
C52 C 0.8794(3) 0.4648(4) 1.00282(15) 0.0375(8) Uani 1 1 d . . . . .
H52 H 0.875564 0.487826 1.049283 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7403(2) 0.6577(4) 0.23238(17) 0.0359(7) Uani 1 1 d . . . . .
H11 H 0.781234 0.711850 0.263494 0.043 Uiso 1 1 calc R U . . .
C37 C 1.1861(2) 0.6872(4) 0.69140(18) 0.0352(7) Uani 1 1 d . . . . .
H37 H 1.228832 0.761330 0.682254 0.042 Uiso 1 1 calc R U . . .
C39 C 1.1088(3) 0.5453(4) 0.77091(16) 0.0373(8) Uani 1 1 d . . . . .
H39 H 1.098384 0.521140 0.816467 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9682(8) . ?
P1 C7 1.826(3) . ?
P1 C1 1.814(3) . ?
P1 C6 1.813(3) . ?
S4 P4 1.9673(9) . ?
P2 S2 1.9685(9) . ?
P2 C14 1.812(3) . ?
P2 C20 1.830(3) . ?
P2 C19 1.816(3) . ?
P3 S3 1.9661(9) . ?
P3 C27 1.809(3) . ?
P3 C34 1.830(3) . ?
P3 C33 1.817(3) . ?
P4 C41 1.815(3) . ?
P4 C47 1.825(3) . ?
P4 C46 1.816(3) . ?
C21 C26 1.397(4) . ?
C21 C22 1.387(4) . ?
C21 C20 1.505(4) . ?
C48 C49 1.393(4) . ?
C48 C47 1.507(4) . ?
C48 C53 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.532(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C8 C7 1.510(4) . ?
C8 C13 1.393(4) . ?
C8 C9 1.392(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.535(4) . ?
C16 C17 1.533(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.528(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C29 1.535(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.535(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.537(4) . ?
C45 C44 1.537(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.398(4) . ?
C36 C37 1.396(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.533(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(4) . ?
C31 C30 1.538(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.506(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.530(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.537(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.535(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.388(5) . ?
C35 C40 1.391(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.538(4) . ?
C23 H23 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C39 1.386(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.524(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C52 1.374(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C37 1.390(5) . ?
C38 C39 1.377(6) . ?
C52 H52 0.9500 . ?
C11 H11 0.9500 . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1 S1 113.43(9) . . ?
C1 P1 S1 111.97(10) . . ?
C1 P1 C7 104.57(13) . . ?
C6 P1 S1 112.75(9) . . ?
C6 P1 C7 106.53(13) . . ?
C6 P1 C1 107.00(13) . . ?
C14 P2 S2 112.65(9) . . ?
C14 P2 C20 106.16(13) . . ?
C14 P2 C19 107.00(13) . . ?
C20 P2 S2 113.93(9) . . ?
C19 P2 S2 112.36(9) . . ?
C19 P2 C20 104.07(13) . . ?
C27 P3 S3 113.84(10) . . ?
C27 P3 C34 102.25(13) . . ?
C27 P3 C33 106.18(13) . . ?
C34 P3 S3 114.41(9) . . ?
C33 P3 S3 114.21(9) . . ?
C33 P3 C34 104.77(13) . . ?
C41 P4 S4 114.30(9) . . ?
C41 P4 C47 105.17(13) . . ?
C41 P4 C46 105.78(13) . . ?
C47 P4 S4 114.04(9) . . ?
C46 P4 S4 113.92(10) . . ?
C46 P4 C47 102.49(13) . . ?
C26 C21 C20 120.3(2) . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 C20 120.8(3) . . ?
C49 C48 C47 121.4(2) . . ?
C53 C48 C49 118.3(3) . . ?
C53 C48 C47 120.3(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
P4 C41 H41A 108.5 . . ?
P4 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 P4 115.01(19) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(3) . . ?
C50 C49 H49 119.4 . . ?
C13 C8 C7 120.8(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 C13 118.4(3) . . ?
P4 C47 H47A 108.6 . . ?
P4 C47 H47B 108.6 . . ?
C48 C47 P4 114.5(2) . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
P2 C14 H14A 108.8 . . ?
P2 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 P2 113.7(2) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H16A C16 H16B 107.3 . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C17 C16 C15 117.1(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C41 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C41 115.5(2) . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
P3 C27 H27A 108.3 . . ?
P3 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C29 C27 P3 116.0(2) . . ?
C29 C27 H27A 108.3 . . ?
C29 C27 H27B 108.3 . . ?
P1 C7 H7A 108.9 . . ?
P1 C7 H7B 108.9 . . ?
C8 C7 P1 113.17(19) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
P2 C20 H20A 108.9 . . ?
P2 C20 H20B 108.9 . . ?
C21 C20 P2 113.23(19) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 C14 113.2(2) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P1 112.7(2) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H45A C45 H45B 107.2 . . ?
C46 C45 H45A 107.9 . . ?
C46 C45 H45B 107.9 . . ?
C46 C45 C44 117.5(3) . . ?
C44 C45 H45A 107.9 . . ?
C44 C45 H45B 107.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
P1 C6 H6A 108.8 . . ?
P1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 P1 113.8(2) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C32 C31 C30 113.4(2) . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
P3 C34 H34A 108.7 . . ?
P3 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 P3 114.10(19) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C16 C17 H17A 107.8 . . ?
C16 C17 H17B 107.8 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 H17A 107.8 . . ?
C18 C17 H17B 107.8 . . ?
P3 C33 H33A 108.5 . . ?
P3 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C32 C33 P3 115.0(2) . . ?
C32 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C27 C29 H29A 107.7 . . ?
C27 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C30 C29 C27 118.5(3) . . ?
C30 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
P2 C19 H19A 109.1 . . ?
P2 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 P2 112.4(2) . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C6 C5 C4 113.1(2) . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C36 C35 C34 121.2(3) . . ?
C40 C35 C36 118.4(3) . . ?
C40 C35 C34 120.4(3) . . ?
C31 C32 C33 115.7(2) . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C31 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C29 C30 C31 117.6(3) . . ?
C29 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C42 C43 C44 113.6(2) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
P4 C46 H46A 108.3 . . ?
P4 C46 H46B 108.3 . . ?
C45 C46 P4 116.1(2) . . ?
C45 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C45 C44 C43 117.7(2) . . ?
C45 C44 H44A 107.9 . . ?
C45 C44 H44B 107.9 . . ?
C43 C44 H44A 107.9 . . ?
C43 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C17 C18 C19 115.9(3) . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 H51 120.3 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 115.9(3) . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3A 107.7 . . ?
C4 C3 H3B 107.7 . . ?
C2 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C37 119.2(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 C53 120.8(3) . . ?
C51 C52 H52 119.6 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 88.0(3) . . . . ?
P1 C6 C5 C4 -75.8(3) . . . . ?
S4 P4 C41 C42 62.7(2) . . . . ?
S4 P4 C47 C48 61.3(2) . . . . ?
S4 P4 C46 C45 -45.3(2) . . . . ?
P2 C14 C15 C16 75.9(3) . . . . ?
P2 C19 C18 C17 -89.2(3) . . . . ?
S1 P1 C7 C8 -63.9(2) . . . . ?
S1 P1 C1 C2 54.7(2) . . . . ?
S1 P1 C6 C5 -70.4(2) . . . . ?
P3 C27 C29 C30 50.4(4) . . . . ?
P3 C34 C35 C36 -93.6(3) . . . . ?
P3 C34 C35 C40 84.1(3) . . . . ?
P3 C33 C32 C31 -60.9(3) . . . . ?
S2 P2 C14 C15 71.0(2) . . . . ?
S2 P2 C20 C21 64.9(2) . . . . ?
S2 P2 C19 C18 -55.1(2) . . . . ?
P4 C41 C42 C43 60.8(3) . . . . ?
S3 P3 C27 C29 46.4(3) . . . . ?
S3 P3 C34 C35 -62.3(2) . . . . ?
S3 P3 C33 C32 -64.1(2) . . . . ?
C21 C26 C25 C24 -0.6(5) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C48 C49 C50 C51 0.2(5) . . . . ?
C48 C53 C52 C51 -0.2(5) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C26 C21 C20 P2 91.5(3) . . . . ?
C26 C25 C24 C23 0.0(5) . . . . ?
C41 P4 C47 C48 -64.7(2) . . . . ?
C41 P4 C46 C45 81.1(2) . . . . ?
C41 C42 C43 C44 -83.2(3) . . . . ?
C49 C48 C47 P4 96.4(3) . . . . ?
C49 C48 C53 C52 0.3(5) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
C8 C13 C12 C11 0.6(5) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C47 P4 C41 C42 -171.42(19) . . . . ?
C47 P4 C46 C45 -169.0(2) . . . . ?
C47 C48 C49 C50 -178.7(3) . . . . ?
C47 C48 C53 C52 178.7(3) . . . . ?
C14 P2 C20 C21 -59.6(2) . . . . ?
C14 P2 C19 C18 69.1(2) . . . . ?
C16 C17 C18 C19 41.8(4) . . . . ?
C25 C24 C23 C22 1.0(5) . . . . ?
C42 C43 C44 C45 89.5(3) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
C22 C21 C20 P2 -85.5(3) . . . . ?
C27 P3 C34 C35 174.1(2) . . . . ?
C27 P3 C33 C32 62.2(2) . . . . ?
C27 C29 C30 C31 26.7(4) . . . . ?
C7 P1 C1 C2 178.0(2) . . . . ?
C7 P1 C6 C5 164.55(19) . . . . ?
C7 C8 C13 C12 -177.0(3) . . . . ?
C7 C8 C9 C10 176.7(3) . . . . ?
C20 P2 C14 C15 -163.68(19) . . . . ?
C20 P2 C19 C18 -178.8(2) . . . . ?
C20 C21 C26 C25 -176.7(3) . . . . ?
C20 C21 C22 C23 177.6(3) . . . . ?
C15 C16 C17 C18 41.5(4) . . . . ?
C1 P1 C7 C8 173.8(2) . . . . ?
C1 P1 C6 C5 53.1(2) . . . . ?
C1 C2 C3 C4 -39.9(4) . . . . ?
C36 C35 C40 C39 0.3(5) . . . . ?
C6 P1 C7 C8 60.7(2) . . . . ?
C6 P1 C1 C2 -69.3(2) . . . . ?
C6 C5 C4 C3 93.5(3) . . . . ?
C13 C8 C7 P1 84.2(3) . . . . ?
C13 C8 C9 C10 -0.1(4) . . . . ?
C13 C12 C11 C10 -0.7(5) . . . . ?
C50 C51 C52 C53 0.1(6) . . . . ?
C34 P3 C27 C29 170.4(2) . . . . ?
C34 P3 C33 C32 169.93(19) . . . . ?
C34 C35 C40 C39 -177.5(3) . . . . ?
C9 C8 C7 P1 -92.5(3) . . . . ?
C9 C8 C13 C12 -0.2(4) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C17 C16 C15 C14 -93.4(3) . . . . ?
C33 P3 C27 C29 -80.1(3) . . . . ?
C33 P3 C34 C35 63.5(2) . . . . ?
C19 P2 C14 C15 -53.0(2) . . . . ?
C19 P2 C20 C21 -172.4(2) . . . . ?
C5 C4 C3 C2 -42.8(4) . . . . ?
C53 C48 C49 C50 -0.3(5) . . . . ?
C53 C48 C47 P4 -82.1(3) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C35 C40 C39 C38 -0.2(5) . . . . ?
C32 C31 C30 C29 -88.6(3) . . . . ?
C30 C31 C32 C33 84.2(3) . . . . ?
C46 P4 C41 C42 -63.4(2) . . . . ?
C46 P4 C47 C48 -175.1(2) . . . . ?
C46 C45 C44 C43 -28.7(4) . . . . ?
C44 C45 C46 P4 -49.2(3) . . . . ?
C37 C36 C35 C34 177.3(3) . . . . ?
C37 C36 C35 C40 -0.5(4) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C39 C38 C37 C36 -0.5(5) . . . . ?

_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 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.739
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.829(15)
2 0.171(15)

####################################################################### 
# 
# 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_abs_066_gaus
_database_code_depnum_ccdc_archive 'CCDC 2232614'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H18 Cl2 P2 Pt'
_chemical_formula_sum            'C8 H18 Cl2 P2 Pt'
_chemical_formula_weight         442.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H18Cl2P2Pt
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           120
_space_group_name_H-M_alt        'I -4 c 2'
_space_group_name_Hall           'I -4 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'

_cell_length_a                   11.67740(10)
_cell_length_b                   11.67740(10)
_cell_length_c                   18.9131(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2579.02(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    119891
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      44.2860
_cell_measurement_theta_min      2.4630
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    11.502
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 14 6 0.0302
2 0 -26 0.0235
8 -14 -2 0.0333
-1 -1 26 0.0242
3 10 21 0.0304
16 -2 -1 0.0282
-16 0 -4 0.0208
-6 -14 -11 0.0140
12 11 1 0.0361
-14 -8 -3 0.0063
-14 -9 -1 0.0027

_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.4183 13.6559 6.0629 -0.5137 0.0095 0.8579
2.0323 0.2046 -26.4517 -0.6807 0.0197 -0.7323
8.3810 -14.1052 -2.3977 0.6285 -0.0126 -0.7777
-1.3758 -1.3393 26.4759 0.7367 -0.0209 0.6759
2.6747 9.7380 21.0572 0.2412 0.5152 0.8224
16.2960 -2.2944 -0.5990 0.3692 0.7719 -0.5175
-16.2563 0.0092 -4.1706 -0.4090 -0.8576 0.3117
-5.5325 -13.9970 -10.8117 0.1446 -0.7604 -0.6331
12.2108 11.0287 0.5990 -0.1832 0.9789 0.0904
-14.1022 -8.2612 -3.1167 -0.0248 -0.9997 -0.0091
-13.5436 -9.3236 -1.1135 0.0798 -0.9968 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            192001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.546
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_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     30.00  64.00   0.50   10.00    --   17.83  42.00 175.84   68
  2  ω     21.00  53.00   0.50   10.00    --   17.83  78.00 -43.26   64
  3  ω     16.00  45.00   0.50   10.00    --   17.83  86.00-121.62   58
  4  ω     16.00  45.00   0.50   10.00    --   17.83  85.00  95.58   58
  5  ω    -29.00  34.00   0.50   10.00    --   17.83 -22.00 178.01  126
  6  ω    -29.00  26.00   0.50   10.00    --   17.83 -25.00 124.81  110
  7  ω    -28.00  32.00   0.50   10.00    --   17.83 -19.00  60.00  120
  8  ω    -29.00  15.00   0.50   10.00    --   17.83 -29.00 168.22   88
  9  ω    -29.00  32.00   0.50   10.00    --   17.83 -23.00 -68.64  122
 10  ω     10.00  36.00   0.50   10.00    --   17.83  94.00 -71.53   52
 11  ω     17.00  45.00   0.50   10.00    --   17.83  84.00-168.11   56
 12  ω    -29.00  26.00   0.50   10.00    --   17.83 -25.00-123.53  110
 13  ω     10.00  36.00   0.50   10.00    --   17.83  94.00 133.59   52
 14  ω     31.00  64.00   0.50   10.00    --   17.83  41.00  37.83   66
 15  ω     10.00  36.00   0.50   10.00    --   17.83  94.00  16.32   52
 16  ω     31.00  64.00   0.50   10.00    --   17.83  40.00 -27.09   66
 17  ω     28.00  61.00   0.50   10.00    --   17.83  56.00-160.00   66
 18  ω    -28.00  32.00   0.50   10.00    --   18.00 -20.00  11.28  120
 19  ω     27.00  59.00   0.50   10.00    --   18.00  62.00  47.83   64
 20  ω     27.00  59.00   0.50   10.00    --   18.00  62.00 -67.04   64
 21  ω    -14.00  62.00   0.50   10.00    --   18.00  12.00 138.77  152
 22  ω     10.00  65.00   0.50   10.00    --   18.00  25.00  24.71  110
 23  ω     -4.00  64.00   0.50   10.00    --   18.00  20.00 -86.09  136
 24  ω     23.00  66.00   0.50   10.00    --   18.00  30.00 155.66   86
 25  ω     14.00  45.00   0.50   10.00    --   18.00  88.00  52.32   62
 26  ω     17.00  66.00   0.50   10.00    --   18.00  27.00 -62.31   98
 27  ω    -29.00  12.00   0.50   10.00    --   18.00 -32.00 -57.55   82
 28  ω     27.00  59.00   0.50   10.00    --   18.00  62.00   0.84   64
 29  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00  28.28   78
 30  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 126.80   78
 31  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00  82.48   78
 32  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 -90.94   78
 33  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 -43.20   78
 34  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00-144.66   78
 35  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00-109.05   78
 36  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 -58.61   78
 37  ω    -43.00  -5.00   0.50   10.00    --  -18.45 117.00 104.43   76
 38  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 -10.13   78
 39  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00  59.45   78
 40  ω    -19.00  16.00   0.50   10.00    --  -18.45  83.00 -73.10   70
 41  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 170.59   78
 42  ω    -27.00   6.00   0.50   10.00    --   17.83 -49.00 -69.13   66
 43  ω     -9.00  64.00   0.50   10.00    --   17.83  19.00 -30.00  146
 44  ω     29.00  61.00   0.50   10.00    --   17.83  55.00-122.25   64
 45  ω    -29.00  19.00   0.50   10.00    --   17.83 -27.00-124.14   96
 46  ω    -28.00  32.00   0.50   10.00    --   17.83 -19.00 -60.00  120
 47  ω    -19.00  28.00   0.50   10.00    --   17.83   0.00   0.00   94
 48  ω    -28.00  33.00   0.50   10.00    --   17.83 -21.00 -26.36  122
 49  ω    -19.00  55.00   0.50   10.00    --   17.83   0.00 -90.00  148
 50  ω    -28.00  32.00   0.50   10.00    --   17.83 -19.00  90.00  120
 51  ω    -29.00  26.00   0.50   10.00    --   17.83 -25.00 -25.86  110
 52  ω    -29.00   9.00   0.50   10.00    --   17.83 -35.00-124.81   76
 53  ω     29.00  62.00   0.50   10.00    --   17.83  51.00 175.33   66
 54  ω    -29.00  22.00   0.50   10.00    --   17.83 -26.00 173.00  102
 55  ω     -9.00  64.00   0.50   10.00    --   17.83  19.00-180.00  146
 56  ω    -23.00   9.00   0.50   10.00    --   17.83 -62.00  40.76   64
 57  ω     28.00  60.00   0.50   10.00    --   18.00  59.00  91.15   64
 58  ω    -28.00  28.00   0.50   10.00    --  -18.45  19.00 -30.00  112
 59  ω    -30.00  29.00   0.50   10.00    --  -18.45  24.00   2.22  118
 60  ω    -22.00  17.00   0.50   10.00    --  -18.45  88.00   8.08   78
 61  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 -81.74   78
 62  ω    -43.00  -5.00   0.50   10.00    --  -18.45 117.00 -70.89   76
 63  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 155.15   78
 64  ω    -42.00  -4.00   0.50   10.00    --  -18.45 115.00 -26.26   76
 65  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00  71.68   78
 66  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00 -18.00   78
 67  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00  10.00   78
 68  ω    -44.00  -7.00   0.50   10.00    --  -18.45 119.00-123.74   74
 69  ω    -56.00 -19.00   0.50   10.00    --  -18.45 141.00  32.49   74
 70  ω    -17.00  16.00   0.50   10.00    --  -18.45  80.00  24.79   66
 71  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00  95.94   78
 72  ω    -45.00  -8.00   0.50   10.00    --  -18.45 121.00-112.99   74
 73  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00-134.53   78
 74  ω    -42.00  -4.00   0.50   10.00    --  -18.45 115.00  15.96   76
 75  ω    -43.00  -4.00   0.50   10.00    --  -18.45 116.00-168.59   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182537000
_diffrn_orient_matrix_UB_12      -0.0382777000
_diffrn_orient_matrix_UB_13      0.0268391000
_diffrn_orient_matrix_UB_21      0.0518804000
_diffrn_orient_matrix_UB_22      0.0311300000
_diffrn_orient_matrix_UB_23      0.0034824000
_diffrn_orient_matrix_UB_31      -0.0258204000
_diffrn_orient_matrix_UB_32      0.0353764000
_diffrn_orient_matrix_UB_33      0.0259750000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2300
_reflns_number_total             2350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Flack x determined using 1029 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+8.0897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: Pt01(0.26) Pt(0.24)
3.a Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C006(H00C,H00D), C1(H1A,H1B), C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.76111(7) 0.23889(7) 0.250000 0.0133(2) Uani 0.52 2 d S T P A 1
Cl02 Cl 0.80465(11) 0.08588(10) 0.17303(6) 0.0339(2) Uani 1 1 d . . . . .
P003 P 0.71990(10) 0.38447(10) 0.32162(6) 0.0251(2) Uani 1 1 d . . . . .
C005 C 0.6864(5) 0.3509(5) 0.4135(2) 0.0389(12) Uani 1 1 d . . . . .
H00A H 0.603050 0.339311 0.420044 0.047 Uiso 1 1 calc R U . . .
H00B H 0.727489 0.281315 0.429284 0.047 Uiso 1 1 calc R U . . .
C006 C 0.8374(5) 0.4829(4) 0.3419(3) 0.0360(10) Uani 1 1 d . . . . .
H00C H 0.910773 0.453013 0.323257 0.043 Uiso 1 1 calc R U . . .
H00D H 0.822952 0.559159 0.320887 0.043 Uiso 1 1 calc R U . . .
C1 C 0.8413(7) 0.4908(6) 0.4226(4) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.902217 0.439985 0.441033 0.072 Uiso 1 1 calc R U . . .
H1B H 0.859506 0.570330 0.436926 0.072 Uiso 1 1 calc R U . . .
C2 C 0.7277(7) 0.4561(7) 0.4532(3) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.671718 0.519263 0.447976 0.070 Uiso 1 1 calc R U . . .
H2B H 0.736006 0.438490 0.504102 0.070 Uiso 1 1 calc R U . . .
H003 H 0.651(4) 0.437(4) 0.310(3) 0.020(12) Uiso 1 1 d . . . . .
Pt Pt 0.75683(11) 0.24317(11) 0.250000 0.0378(7) Uani 0.48 2 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl02 2.3601(14) 8_665 ?
Pt01 Cl02 2.3600(14) . ?
Pt01 P003 2.2263(14) . ?
Pt01 P003 2.2263(14) 8_665 ?
Cl02 Pt 2.4093(17) . ?
P003 C005 1.823(4) . ?
P003 C006 1.831(5) . ?
P003 H003 1.04(5) . ?
P003 Pt 2.1778(17) . ?
C005 H00A 0.9900 . ?
C005 H00B 0.9900 . ?
C005 C2 1.519(9) . ?
C006 H00C 0.9900 . ?
C006 H00D 0.9900 . ?
C006 C1 1.529(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.503(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
Cl02 Pt01 Cl02 93.11(7) . 8_665 ?
P003 Pt01 Cl02 179.39(5) 8_665 8_665 ?
P003 Pt01 Cl02 179.39(5) . . ?
P003 Pt01 Cl02 87.30(4) 8_665 . ?
P003 Pt01 Cl02 87.30(4) . 8_665 ?
P003 Pt01 P003 92.29(7) 8_665 . ?
Pt01 P003 H003 120(3) . . ?
C005 P003 Pt01 117.50(19) . . ?
C005 P003 C006 95.5(2) . . ?
C005 P003 H003 99(3) . . ?
C005 P003 Pt 118.17(19) . . ?
C006 P003 Pt01 116.43(19) . . ?
C006 P003 H003 105(3) . . ?
C006 P003 Pt 117.25(19) . . ?
Pt P003 H003 118(3) . . ?
P003 C005 H00A 111.1 . . ?
P003 C005 H00B 111.1 . . ?
H00A C005 H00B 109.1 . . ?
C2 C005 P003 103.2(4) . . ?
C2 C005 H00A 111.1 . . ?
C2 C005 H00B 111.1 . . ?
P003 C006 H00C 110.6 . . ?
P003 C006 H00D 110.6 . . ?
H00C C006 H00D 108.7 . . ?
C1 C006 P003 105.7(4) . . ?
C1 C006 H00C 110.6 . . ?
C1 C006 H00D 110.6 . . ?
C006 C1 H1A 109.7 . . ?
C006 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 C006 110.0(5) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C005 C2 H2A 110.1 . . ?
C005 C2 H2B 110.1 . . ?
C1 C2 C005 108.0(5) . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
Cl02 Pt Cl02 90.67(8) . 8_665 ?
P003 Pt Cl02 87.18(4) . 8_665 ?
P003 Pt Cl02 177.79(8) . . ?
P003 Pt Cl02 177.80(8) 8_665 8_665 ?
P003 Pt Cl02 87.18(4) 8_665 . ?
P003 Pt P003 94.98(9) 8_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 P003 C005 C2 149.6(4) . . . . ?
Pt01 P003 C006 C1 -127.7(4) . . . . ?
P003 C005 C2 C1 -42.3(6) . . . . ?
P003 C006 C1 C2 -21.5(7) . . . . ?
C005 P003 C006 C1 -3.2(5) . . . . ?
C006 P003 C005 C2 25.9(5) . . . . ?
C006 C1 C2 C005 42.7(8) . . . . ?
Pt P003 C005 C2 150.9(4) . . . . ?
Pt P003 C006 C1 -128.9(4) . . . . ?

_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 2.999
_oxdiff_exptl_absorpt_empirical_full_min 0.410
