# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_0629abc20s
_database_code_depnum_ccdc_archive 'CCDC 2063081'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;

#====================================================================
# PNP-14.2S
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0629abc20s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          9 Note
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;
#====================================================================

_audit_creation_date             2021-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C29 H53 N P2 S2'
_chemical_formula_sum            'C29 H53 N P2 S2'
_chemical_formula_weight         541.78
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
N N 0.0311 0.0180 '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                   17.97496(10)
_cell_length_b                   8.53541(4)
_cell_length_c                   20.53738(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.6815(5)
_cell_angle_gamma                90
_cell_volume                     3147.47(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32807
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4310
_cell_measurement_theta_min      4.2470
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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    1.143
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -2 -2 0.0783
-1 0 13 0.0588
-11 2 -1 0.0540
0 0 -13 0.0571
12 0 1 0.0591
-2 5 0 0.0874
-12 0 -1 0.0465
-1 -6 0 0.0999
-1 5 -6 0.0787
5 4 -6 0.0792

_exptl_crystal_recrystallization_method 
'Crystals grown from CHCl3-MeOH at 293 K'
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.106
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
11.0682 -1.6558 -1.9884 -0.0417 -0.2208 0.9744
-0.5653 -0.0523 13.3299 0.1465 0.9861 0.0779
-10.9710 1.6771 -1.4956 0.0035 -0.0366 -0.9993
0.1757 0.1112 -13.3212 -0.1457 -0.9829 -0.1128
11.5673 -0.0616 1.1293 0.2824 -0.0335 0.9587
-2.1534 5.4403 -0.4324 0.8727 -0.1345 -0.4694
-11.5667 0.0790 -1.1300 -0.2794 0.0330 -0.9596
-0.5343 -5.5340 0.1744 -0.9567 0.1451 0.2525
-1.2035 4.8237 -6.3397 0.7152 -0.5640 -0.4128
5.4677 4.2074 -6.3006 0.7710 -0.6150 0.1655

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        73.547
_diffrn_reflns_theta_max         73.547
_diffrn_reflns_theta_min         6.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -57.00   1.00    1.00    --  -41.82-155.00  61.00   60
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.82 125.00  60.00   81
  3  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00 -90.00   99
  4  ω      6.00  83.00   1.00    1.00    --   41.82 -99.00 120.00   77
  5  ω     27.00  98.00   1.00    1.00    --   41.82-125.00 -60.00   71
  6  ω    103.00 178.00   1.00    4.00    --  107.00  77.00  30.00   75
  7  ω     97.00 178.00   1.00    4.00    --  107.00 125.00-150.00   81
  8  ω     35.00 136.00   1.00    4.00    --  107.00 -61.00  60.00  101
  9  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00   0.00   83
 10  ω     34.00 112.00   1.00    4.00    --  107.00-125.00 -30.00   78
 11  ω    103.00 178.00   1.00    4.00    --  107.00  77.00 120.00   75
 12  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00  30.00   83
 13  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00 -30.00   83
 14  ω     81.00 178.00   1.00    4.00    --  107.00  45.00-150.00   97
 15  ω     34.00 133.00   1.00    4.00    --  107.00 -45.00  90.00   99
 16  ω     97.00 178.00   1.00    4.00    --  107.00 125.00  30.00   81
 17  ω     97.00 178.00   1.00    4.00    --  107.00 125.00   0.00   81
 18  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00  30.00  100
 19  ω    -70.00  31.00   1.00    1.00    --  -41.82  57.00   0.00  101
 20  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 120.00  100
 21  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00-150.00  100
 22  ω     81.00 178.00   1.00    4.00    --  107.00  45.00 -30.00   97
 23  ω     78.00 178.00   1.00    4.00    --  107.00  61.00  90.00  100
 24  ω     81.00 178.00   1.00    4.00    --  107.00  45.00   0.00   97
 25  ω     78.00 178.00   1.00    4.00    --  107.00  61.00  30.00  100
 26  ω     81.00 178.00   1.00    4.00    --  107.00  45.00 -60.00   97
 27  ω     34.00 112.00   1.00    4.00    --  107.00-125.00-150.00   78
 28  ω     78.00 178.00   1.00    4.00    --  107.00  61.00-120.00  100
 29  ω     78.00 178.00   1.00    4.00    --  107.00  61.00-180.00  100
 30  ω     78.00 178.00   1.00    4.00    --  107.00  61.00 120.00  100
 31  ω     78.00 150.00   1.00    4.00    --  107.00  61.00  60.00   72
 32  ω     78.00 178.00   1.00    4.00    --  107.00  61.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240822000
_diffrn_orient_matrix_UB_12      0.1709441000
_diffrn_orient_matrix_UB_13      0.0126843000
_diffrn_orient_matrix_UB_21      -0.0101862000
_diffrn_orient_matrix_UB_22      -0.0229235000
_diffrn_orient_matrix_UB_23      0.0734568000
_diffrn_orient_matrix_UB_31      0.0817104000
_diffrn_orient_matrix_UB_32      -0.0532232000
_diffrn_orient_matrix_UB_33      0.0091037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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                6017
_reflns_number_total             6340
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+1.0471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C117(H11S,H11T), C118(H11U,H11V), C119(H11W,
 H11X), C120(H12A,H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H),
 C124(H12I,H12J), C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P), C128(H12Q,
 H12R), C129(H12S,H12T), C130(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105)
2.c Idealised Me refined as rotating group:
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,
 H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S4 S 0.82205(2) 0.29202(3) 0.68221(2) 0.02626(7) Uani 1 1 d . . . . .
S5 S 0.84406(2) 0.91430(4) 0.88932(2) 0.03054(7) Uani 1 1 d . . . . .
P2 P 0.84316(2) 0.34230(3) 0.59198(2) 0.01957(7) Uani 1 1 d . . . . .
P3 P 0.77216(2) 0.83629(3) 0.82209(2) 0.01939(7) Uani 1 1 d . . . . .
N101 N 0.85078(5) 0.70081(10) 0.66290(4) 0.01894(17) Uani 1 1 d . . . . .
C102 C 0.91039(6) 0.63012(12) 0.63871(5) 0.0206(2) Uani 1 1 d . . . . .
C103 C 0.98257(6) 0.65704(14) 0.66298(6) 0.0268(2) Uani 1 1 d . . . . .
H103 H 1.0233 0.6036 0.6452 0.032 Uiso 1 1 calc R . . . .
C104 C 0.99427(7) 0.76290(17) 0.71344(6) 0.0338(3) Uani 1 1 d . . . . .
H104 H 1.0432 0.7838 0.7308 0.041 Uiso 1 1 calc R . . . .
C105 C 0.93358(7) 0.83757(15) 0.73816(6) 0.0311(3) Uani 1 1 d . . . . .
H105 H 0.9401 0.9120 0.7723 0.037 Uiso 1 1 calc R . . . .
C106 C 0.86283(6) 0.80209(12) 0.71224(5) 0.0204(2) Uani 1 1 d . . . . .
C107 C 0.89688(7) 0.52433(13) 0.58057(6) 0.0277(2) Uani 1 1 d . . . . .
H10A H 0.9459 0.4946 0.5644 0.033 Uiso 1 1 calc R . . . .
H10B H 0.8707 0.5862 0.5458 0.033 Uiso 1 1 calc R . . . .
C108 C 0.79481(6) 0.87998(12) 0.73782(5) 0.0233(2) Uani 1 1 d . . . . .
H10C H 0.7514 0.8504 0.7090 0.028 Uiso 1 1 calc R . . . .
H10D H 0.8012 0.9947 0.7339 0.028 Uiso 1 1 calc R . . . .
C109 C 0.89713(7) 0.18657(13) 0.55222(6) 0.0268(2) Uani 1 1 d . . . . .
C110 C 0.96894(8) 0.15905(19) 0.59355(8) 0.0464(4) Uani 1 1 d . . . . .
H11A H 0.9983 0.2558 0.5956 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.9979 0.0757 0.5739 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.9566 0.1280 0.6377 0.070 Uiso 1 1 calc GR . . . .
C111 C 0.85075(9) 0.03587(14) 0.55054(7) 0.0403(3) Uani 1 1 d . . . . .
H11D H 0.8363 0.0103 0.5947 0.060 Uiso 1 1 calc GR . . . .
H11E H 0.8803 -0.0502 0.5336 0.060 Uiso 1 1 calc GR . . . .
H11F H 0.8059 0.0511 0.5222 0.060 Uiso 1 1 calc GR . . . .
C112 C 0.91467(8) 0.23351(15) 0.48251(6) 0.0382(3) Uani 1 1 d . . . . .
H11G H 0.8681 0.2533 0.4572 0.057 Uiso 1 1 calc GR . . . .
H11H H 0.9420 0.1485 0.4622 0.057 Uiso 1 1 calc GR . . . .
H11I H 0.9452 0.3287 0.4837 0.057 Uiso 1 1 calc GR . . . .
C113 C 0.75550(6) 0.62253(12) 0.82812(5) 0.0217(2) Uani 1 1 d . . . . .
C114 C 0.83068(6) 0.53671(14) 0.83048(6) 0.0284(2) Uani 1 1 d . . . . .
H11J H 0.8558 0.5560 0.7899 0.043 Uiso 1 1 calc GR . . . .
H11K H 0.8224 0.4240 0.8355 0.043 Uiso 1 1 calc GR . . . .
H11L H 0.8618 0.5754 0.8675 0.043 Uiso 1 1 calc GR . . . .
C115 C 0.71677(7) 0.59039(14) 0.89199(6) 0.0312(3) Uani 1 1 d . . . . .
H11M H 0.7438 0.6440 0.9281 0.047 Uiso 1 1 calc GR . . . .
H11N H 0.7164 0.4774 0.9004 0.047 Uiso 1 1 calc GR . . . .
H11O H 0.6655 0.6294 0.8882 0.047 Uiso 1 1 calc GR . . . .
C116 C 0.70683(6) 0.56635(13) 0.76947(6) 0.0257(2) Uani 1 1 d . . . . .
H11P H 0.6602 0.6260 0.7670 0.039 Uiso 1 1 calc GR . . . .
H11Q H 0.6958 0.4547 0.7745 0.039 Uiso 1 1 calc GR . . . .
H11R H 0.7334 0.5825 0.7294 0.039 Uiso 1 1 calc GR . . . .
C117 C 0.75931(6) 0.37268(14) 0.54065(5) 0.0260(2) Uani 1 1 d . . . . .
H11S H 0.7734 0.4074 0.4969 0.031 Uiso 1 1 calc R . . . .
H11T H 0.7323 0.2721 0.5355 0.031 Uiso 1 1 calc R . . . .
C118 C 0.70761(7) 0.49502(16) 0.56922(6) 0.0316(3) Uani 1 1 d . . . . .
H11U H 0.6903 0.4564 0.6114 0.038 Uiso 1 1 calc R . . . .
H11V H 0.7358 0.5932 0.5777 0.038 Uiso 1 1 calc R . . . .
C119 C 0.64056(7) 0.52922(15) 0.52359(5) 0.0285(2) Uani 1 1 d . . . . .
H11W H 0.6137 0.4301 0.5139 0.034 Uiso 1 1 calc R . . . .
H11X H 0.6581 0.5709 0.4820 0.034 Uiso 1 1 calc R . . . .
C120 C 0.58659(7) 0.64667(14) 0.55180(6) 0.0291(2) Uani 1 1 d . . . . .
H12A H 0.5760 0.6139 0.5967 0.035 Uiso 1 1 calc R . . . .
H12B H 0.5391 0.6434 0.5254 0.035 Uiso 1 1 calc R . . . .
C121 C 0.61519(7) 0.81527(15) 0.55372(6) 0.0301(2) Uani 1 1 d . . . . .
H12C H 0.6626 0.8194 0.5802 0.036 Uiso 1 1 calc R . . . .
H12D H 0.6255 0.8491 0.5089 0.036 Uiso 1 1 calc R . . . .
C122 C 0.55980(7) 0.92783(14) 0.58221(6) 0.0313(3) Uani 1 1 d . . . . .
H12E H 0.5531 0.8985 0.6282 0.038 Uiso 1 1 calc R . . . .
H12F H 0.5111 0.9151 0.5582 0.038 Uiso 1 1 calc R . . . .
C123 C 0.58225(7) 1.09963(15) 0.57978(6) 0.0316(3) Uani 1 1 d . . . . .
H12G H 0.5911 1.1286 0.5341 0.038 Uiso 1 1 calc R . . . .
H12H H 0.6296 1.1142 0.6057 0.038 Uiso 1 1 calc R . . . .
C124 C 0.52319(8) 1.20918(15) 0.60603(6) 0.0343(3) Uani 1 1 d . . . . .
H12I H 0.5414 1.3184 0.6035 0.041 Uiso 1 1 calc R . . . .
H12J H 0.4774 1.2011 0.5775 0.041 Uiso 1 1 calc R . . . .
C125 C 0.50326(7) 1.17561(14) 0.67588(6) 0.0295(2) Uani 1 1 d . . . . .
H12K H 0.4627 1.2472 0.6876 0.035 Uiso 1 1 calc R . . . .
H12L H 0.4841 1.0671 0.6783 0.035 Uiso 1 1 calc R . . . .
C126 C 0.56798(7) 1.19437(15) 0.72561(6) 0.0294(2) Uani 1 1 d . . . . .
H12M H 0.5845 1.3050 0.7261 0.035 Uiso 1 1 calc R . . . .
H12N H 0.6102 1.1291 0.7123 0.035 Uiso 1 1 calc R . . . .
C127 C 0.54757(7) 1.14735(14) 0.79391(6) 0.0295(2) Uani 1 1 d . . . . .
H12O H 0.5360 1.0340 0.7941 0.035 Uiso 1 1 calc R . . . .
H12P H 0.5019 1.2043 0.8050 0.035 Uiso 1 1 calc R . . . .
C128 C 0.60829(7) 1.18017(14) 0.84657(6) 0.0314(3) Uani 1 1 d . . . . .
H12Q H 0.5916 1.1394 0.8886 0.038 Uiso 1 1 calc R . . . .
H12R H 0.6141 1.2950 0.8511 0.038 Uiso 1 1 calc R . . . .
C129 C 0.68459(7) 1.10904(13) 0.83402(6) 0.0276(2) Uani 1 1 d . . . . .
H12S H 0.7201 1.1371 0.8704 0.033 Uiso 1 1 calc R . . . .
H12T H 0.7033 1.1544 0.7935 0.033 Uiso 1 1 calc R . . . .
C130 C 0.68136(6) 0.93019(13) 0.82743(5) 0.0236(2) Uani 1 1 d . . . . .
H13A H 0.6503 0.9033 0.7879 0.028 Uiso 1 1 calc R . . . .
H13B H 0.6565 0.8867 0.8655 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S4 P2 1.9564(4) . ?
S5 P3 1.9629(4) . ?
P2 C107 1.8500(11) . ?
P2 C109 1.8572(11) . ?
P2 C117 1.8170(11) . ?
P3 C108 1.8347(11) . ?
P3 C113 1.8540(11) . ?
P3 C130 1.8262(11) . ?
N101 C102 1.3448(14) . ?
N101 C106 1.3418(14) . ?
C102 C103 1.3871(16) . ?
C102 C107 1.5077(15) . ?
C103 H103 0.9500 . ?
C103 C104 1.3835(18) . ?
C104 H104 0.9500 . ?
C104 C105 1.3807(18) . ?
C105 H105 0.9500 . ?
C105 C106 1.3888(16) . ?
C106 C108 1.5076(15) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.5295(18) . ?
C109 C111 1.5324(17) . ?
C109 C112 1.5334(17) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.5359(15) . ?
C113 C115 1.5383(15) . ?
C113 C116 1.5323(15) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C117 H11S 0.9900 . ?
C117 H11T 0.9900 . ?
C117 C118 1.5326(16) . ?
C118 H11U 0.9900 . ?
C118 H11V 0.9900 . ?
C118 C119 1.5200(16) . ?
C119 H11W 0.9900 . ?
C119 H11X 0.9900 . ?
C119 C120 1.5278(16) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.5280(17) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.5203(16) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C123 1.5224(17) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.5316(18) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 C125 1.5220(18) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C126 1.5201(17) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C126 C127 1.5204(16) . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C127 C128 1.5261(18) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C128 C129 1.5328(16) . ?
C129 H12S 0.9900 . ?
C129 H12T 0.9900 . ?
C129 C130 1.5334(15) . ?
C130 H13A 0.9900 . ?
C130 H13B 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
C107 P2 S4 115.45(4) . . ?
C107 P2 C109 105.00(5) . . ?
C109 P2 S4 112.82(4) . . ?
C117 P2 S4 112.86(4) . . ?
C117 P2 C107 103.32(6) . . ?
C117 P2 C109 106.46(5) . . ?
C108 P3 S5 115.26(4) . . ?
C108 P3 C113 107.86(5) . . ?
C113 P3 S5 112.95(4) . . ?
C130 P3 S5 111.70(4) . . ?
C130 P3 C108 101.88(5) . . ?
C130 P3 C113 106.28(5) . . ?
C106 N101 C102 117.70(9) . . ?
N101 C102 C103 122.75(10) . . ?
N101 C102 C107 117.37(10) . . ?
C103 C102 C107 119.81(10) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 C102 118.96(11) . . ?
C104 C103 H103 120.5 . . ?
C103 C104 H104 120.6 . . ?
C105 C104 C103 118.81(11) . . ?
C105 C104 H104 120.6 . . ?
C104 C105 H105 120.5 . . ?
C104 C105 C106 118.92(11) . . ?
C106 C105 H105 120.5 . . ?
N101 C106 C105 122.85(10) . . ?
N101 C106 C108 116.25(9) . . ?
C105 C106 C108 120.88(10) . . ?
P2 C107 H10A 107.8 . . ?
P2 C107 H10B 107.8 . . ?
C102 C107 P2 117.93(8) . . ?
C102 C107 H10A 107.8 . . ?
C102 C107 H10B 107.8 . . ?
H10A C107 H10B 107.2 . . ?
P3 C108 H10C 108.0 . . ?
P3 C108 H10D 108.0 . . ?
C106 C108 P3 117.28(8) . . ?
C106 C108 H10C 108.0 . . ?
C106 C108 H10D 108.0 . . ?
H10C C108 H10D 107.2 . . ?
C110 C109 P2 108.09(8) . . ?
C110 C109 C111 109.13(11) . . ?
C110 C109 C112 110.69(12) . . ?
C111 C109 P2 108.41(9) . . ?
C111 C109 C112 109.49(10) . . ?
C112 C109 P2 110.97(8) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C114 C113 P3 109.08(8) . . ?
C114 C113 C115 108.71(9) . . ?
C115 C113 P3 108.26(8) . . ?
C116 C113 P3 110.09(7) . . ?
C116 C113 C114 110.16(9) . . ?
C116 C113 C115 110.49(9) . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C113 C115 H11M 109.5 . . ?
C113 C115 H11N 109.5 . . ?
C113 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C113 C116 H11P 109.5 . . ?
C113 C116 H11Q 109.5 . . ?
C113 C116 H11R 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
P2 C117 H11S 109.2 . . ?
P2 C117 H11T 109.2 . . ?
H11S C117 H11T 107.9 . . ?
C118 C117 P2 112.12(8) . . ?
C118 C117 H11S 109.2 . . ?
C118 C117 H11T 109.2 . . ?
C117 C118 H11U 109.2 . . ?
C117 C118 H11V 109.2 . . ?
H11U C118 H11V 107.9 . . ?
C119 C118 C117 111.86(10) . . ?
C119 C118 H11U 109.2 . . ?
C119 C118 H11V 109.2 . . ?
C118 C119 H11W 109.0 . . ?
C118 C119 H11X 109.0 . . ?
C118 C119 C120 113.05(10) . . ?
H11W C119 H11X 107.8 . . ?
C120 C119 H11W 109.0 . . ?
C120 C119 H11X 109.0 . . ?
C119 C120 H12A 108.7 . . ?
C119 C120 H12B 108.7 . . ?
C119 C120 C121 114.14(10) . . ?
H12A C120 H12B 107.6 . . ?
C121 C120 H12A 108.7 . . ?
C121 C120 H12B 108.7 . . ?
C120 C121 H12C 109.1 . . ?
C120 C121 H12D 109.1 . . ?
H12C C121 H12D 107.9 . . ?
C122 C121 C120 112.30(10) . . ?
C122 C121 H12C 109.1 . . ?
C122 C121 H12D 109.1 . . ?
C121 C122 H12E 108.6 . . ?
C121 C122 H12F 108.6 . . ?
C121 C122 C123 114.63(10) . . ?
H12E C122 H12F 107.6 . . ?
C123 C122 H12E 108.6 . . ?
C123 C122 H12F 108.6 . . ?
C122 C123 H12G 109.0 . . ?
C122 C123 H12H 109.0 . . ?
C122 C123 C124 112.79(10) . . ?
H12G C123 H12H 107.8 . . ?
C124 C123 H12G 109.0 . . ?
C124 C123 H12H 109.0 . . ?
C123 C124 H12I 108.6 . . ?
C123 C124 H12J 108.6 . . ?
H12I C124 H12J 107.6 . . ?
C125 C124 C123 114.48(10) . . ?
C125 C124 H12I 108.6 . . ?
C125 C124 H12J 108.6 . . ?
C124 C125 H12K 108.7 . . ?
C124 C125 H12L 108.7 . . ?
H12K C125 H12L 107.6 . . ?
C126 C125 C124 114.01(10) . . ?
C126 C125 H12K 108.7 . . ?
C126 C125 H12L 108.7 . . ?
C125 C126 H12M 109.1 . . ?
C125 C126 H12N 109.1 . . ?
C125 C126 C127 112.46(10) . . ?
H12M C126 H12N 107.8 . . ?
C127 C126 H12M 109.1 . . ?
C127 C126 H12N 109.1 . . ?
C126 C127 H12O 108.7 . . ?
C126 C127 H12P 108.7 . . ?
C126 C127 C128 114.20(10) . . ?
H12O C127 H12P 107.6 . . ?
C128 C127 H12O 108.7 . . ?
C128 C127 H12P 108.7 . . ?
C127 C128 H12Q 108.5 . . ?
C127 C128 H12R 108.5 . . ?
C127 C128 C129 115.08(10) . . ?
H12Q C128 H12R 107.5 . . ?
C129 C128 H12Q 108.5 . . ?
C129 C128 H12R 108.5 . . ?
C128 C129 H12S 109.2 . . ?
C128 C129 H12T 109.2 . . ?
C128 C129 C130 112.25(10) . . ?
H12S C129 H12T 107.9 . . ?
C130 C129 H12S 109.2 . . ?
C130 C129 H12T 109.2 . . ?
P3 C130 H13A 108.7 . . ?
P3 C130 H13B 108.7 . . ?
C129 C130 P3 114.33(8) . . ?
C129 C130 H13A 108.7 . . ?
C129 C130 H13B 108.7 . . ?
H13A C130 H13B 107.6 . . ?

_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 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.837
