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

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

data_exp-97_2ah-thp
_database_code_depnum_ccdc_archive 'CCDC 2412726'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty' 'BITS Pilani Hyderabad Campus'
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2019-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 O6 P2 S'
_chemical_formula_sum            'C42 H42 O6 P2 S'
_chemical_formula_weight         736.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.7161(3)
_cell_length_b                   13.5833(4)
_cell_length_c                   14.4482(5)
_cell_angle_alpha                75.704(3)
_cell_angle_beta                 79.476(3)
_cell_angle_gamma                82.086(3)
_cell_volume                     1808.10(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5520
_cell_measurement_theta_min      4.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25941
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.010
_diffrn_reflns_theta_min         4.944
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  37.00   0.50   20.00    --   -7.30 -77.00 120.00  266
  2  ω     14.00  39.00   0.50   20.00    --   -7.30  77.00  60.00   50
  3  ω    -71.00  29.00   0.50   20.00    --   -7.30 -77.00 -60.00  200
  4  ω    -70.00 -18.00   0.50   20.00    --   -7.30 -57.00-180.00  104
  5  ω     19.00  46.00   0.50   20.00    --    7.30  82.00 120.00   54
  6  ω    -82.00  47.00   0.50   20.00    --    7.30 -77.00  90.00  258
  7  ω    -49.00  54.00   0.50   20.00    --    7.30 -37.00 -60.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0454385000
_diffrn_orient_matrix_UB_12      -0.0133136000
_diffrn_orient_matrix_UB_13      0.0445826000
_diffrn_orient_matrix_UB_21      -0.0539969000
_diffrn_orient_matrix_UB_22      -0.0049419000
_diffrn_orient_matrix_UB_23      -0.0251454000
_diffrn_orient_matrix_UB_31      0.0241985000
_diffrn_orient_matrix_UB_32      -0.0522478000
_diffrn_orient_matrix_UB_33      0.0031204000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6252
_reflns_number_total             8377
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.023
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1492
_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:
 C00C(H00A,H00B), C00E(H00C,H00E), C019(H01D,H01E), C01B(H01I,H01J), C01C(H01K,
 H01L), C01D(H01M,H01N)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L), C00N(H00N),
 C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C013(H013), C014(H014), C015(H015), C016(H016), C018(H018)
2.c Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01A(H01F,H01G,H01H), C01E(H01O,H01P,H01Q), C01F(H01R,
 H01S,H01T)
;
_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
S01 S 0.26226(6) 0.45711(4) 0.24655(4) 0.01873(13) Uani 1 1 d . . . . .
P02 P 0.15566(6) -0.01747(4) 0.11844(4) 0.01893(14) Uani 1 1 d . . . . .
P03 P 0.52119(6) 0.77623(4) 0.56497(4) 0.01791(14) Uani 1 1 d . . . . .
O004 O 0.30630(16) -0.02371(11) 0.14735(11) 0.0234(3) Uani 1 1 d . . . . .
O005 O 0.12753(17) -0.10500(11) 0.08378(11) 0.0259(4) Uani 1 1 d . . . . .
O006 O 0.36724(16) 0.83027(11) 0.58343(10) 0.0234(3) Uani 1 1 d . . . . .
O007 O 0.61165(17) 0.83312(12) 0.48201(11) 0.0263(4) Uani 1 1 d . . . . .
O008 O 0.05331(16) 0.00019(11) 0.21266(11) 0.0245(3) Uani 1 1 d . . . . .
O009 O 0.57172(18) 0.75563(11) 0.66680(11) 0.0255(4) Uani 1 1 d . . . . .
C00A C 0.2391(2) 0.58491(15) 0.24854(14) 0.0170(4) Uani 1 1 d . . . . .
C00B C 0.1736(2) 0.47688(15) 0.14856(13) 0.0164(4) Uani 1 1 d . . . . .
C00C C 0.5015(2) 0.64765(15) 0.56034(14) 0.0190(4) Uani 1 1 d . . . . .
H00A H 0.593717 0.609709 0.555618 0.023 Uiso 1 1 calc R . . . .
H00B H 0.446198 0.615359 0.620413 0.023 Uiso 1 1 calc R . . . .
C00D C 0.5412(2) 0.22868(16) -0.00012(14) 0.0195(4) Uani 1 1 d . . . . .
H00D H 0.625300 0.192700 -0.020382 0.023 Uiso 1 1 calc R . . . .
C00E C 0.1493(2) 0.09982(15) 0.02779(14) 0.0176(4) Uani 1 1 d . . . . .
H00C H 0.227016 0.094132 -0.023964 0.021 Uiso 1 1 calc R . . . .
H00E H 0.063203 0.106072 0.000943 0.021 Uiso 1 1 calc R . . . .
C00F C 0.4318(2) 0.64051(15) 0.47678(14) 0.0176(4) Uani 1 1 d . . . . .
C00G C 0.1655(2) 0.63965(15) 0.17767(14) 0.0183(4) Uani 1 1 d . . . . .
H00G H 0.141989 0.709804 0.167443 0.022 Uiso 1 1 calc R . . . .
C00H C 0.4175(2) 0.18635(15) 0.01466(14) 0.0177(4) Uani 1 1 d . . . . .
H00H H 0.418609 0.121889 0.002970 0.021 Uiso 1 1 calc R . . . .
C00I C 0.1282(2) 0.57783(15) 0.12055(14) 0.0171(4) Uani 1 1 d . . . . .
H00I H 0.078015 0.603924 0.069390 0.021 Uiso 1 1 calc R . . . .
C00J C 0.1639(2) 0.38616(14) 0.11052(13) 0.0161(4) Uani 1 1 d . . . . .
C00K C 0.2852(2) 0.23810(14) 0.04774(13) 0.0157(4) Uani 1 1 d . . . . .
C00L C -0.0946(2) 0.39435(15) 0.16246(14) 0.0187(4) Uani 1 1 d . . . . .
H00L H -0.093304 0.456071 0.179140 0.022 Uiso 1 1 calc R . . . .
C00M C 0.0300(2) 0.25045(15) 0.09557(14) 0.0165(4) Uani 1 1 d . . . . .
C00N C -0.2191(2) 0.35348(16) 0.17672(15) 0.0217(4) Uani 1 1 d . . . . .
H00N H -0.301481 0.387252 0.202624 0.026 Uiso 1 1 calc R . . . .
C00O C 0.4492(2) 0.61866(14) 0.31035(14) 0.0167(4) Uani 1 1 d . . . . .
C00P C 0.2884(2) 0.33519(15) 0.07086(13) 0.0162(4) Uani 1 1 d . . . . .
C00Q C 0.1556(2) 0.19833(14) 0.05839(13) 0.0162(4) Uani 1 1 d . . . . .
C00R C -0.2230(2) 0.25920(16) 0.15196(15) 0.0210(4) Uani 1 1 d . . . . .
H00R H -0.307633 0.230220 0.163787 0.025 Uiso 1 1 calc R . . . .
C00S C 0.2194(2) 0.62472(15) 0.41173(14) 0.0186(4) Uani 1 1 d . . . . .
C00T C 0.3030(2) 0.61320(14) 0.32380(14) 0.0167(4) Uani 1 1 d . . . . .
C00U C -0.1042(2) 0.21094(15) 0.11113(15) 0.0194(4) Uani 1 1 d . . . . .
H00U H -0.109773 0.150802 0.092784 0.023 Uiso 1 1 calc R . . . .
C00V C 0.0340(2) 0.34528(15) 0.12270(13) 0.0160(4) Uani 1 1 d . . . . .
C00W C 0.4198(2) 0.37800(15) 0.05113(14) 0.0182(4) Uani 1 1 d . . . . .
H00W H 0.422343 0.441949 0.062924 0.022 Uiso 1 1 calc R . . . .
C00X C 0.1957(2) 0.64598(16) 0.57819(15) 0.0224(4) Uani 1 1 d . . . . .
H00X H 0.235429 0.654068 0.629410 0.027 Uiso 1 1 calc R . . . .
C00Y C 0.5369(2) 0.61007(15) 0.22056(14) 0.0199(4) Uani 1 1 d . . . . .
H00Y H 0.496421 0.598732 0.171014 0.024 Uiso 1 1 calc R . . . .
C00Z C 0.5415(2) 0.32778(16) 0.01549(14) 0.0193(4) Uani 1 1 d . . . . .
H00Z H 0.624988 0.358550 0.001376 0.023 Uiso 1 1 calc R . . . .
C010 C 0.7419(2) 0.63481(16) 0.28069(15) 0.0234(5) Uani 1 1 d . . . . .
H010 H 0.837977 0.640855 0.270126 0.028 Uiso 1 1 calc R . . . .
C011 C 0.5147(2) 0.63423(15) 0.38678(14) 0.0178(4) Uani 1 1 d . . . . .
C012 C 0.2853(2) 0.63738(15) 0.48944(14) 0.0180(4) Uani 1 1 d . . . . .
C013 C 0.6770(2) 0.61808(16) 0.20628(15) 0.0224(4) Uani 1 1 d . . . . .
H013 H 0.731059 0.612571 0.147296 0.027 Uiso 1 1 calc R . . . .
C014 C 0.6635(2) 0.64205(16) 0.36777(15) 0.0214(4) Uani 1 1 d . . . . .
H014 H 0.707660 0.652324 0.416068 0.026 Uiso 1 1 calc R . . . .
C015 C 0.0545(2) 0.64264(18) 0.58959(16) 0.0274(5) Uani 1 1 d . . . . .
H015 H -0.000549 0.648072 0.648275 0.033 Uiso 1 1 calc R . . . .
C016 C -0.0097(2) 0.63099(18) 0.51307(16) 0.0278(5) Uani 1 1 d . . . . .
H016 H -0.106776 0.630080 0.521250 0.033 Uiso 1 1 calc R . . . .
C017 C 0.5014(3) -0.10033(18) 0.22937(17) 0.0293(5) Uani 1 1 d . . . . .
H01A H 0.558709 -0.118044 0.173176 0.044 Uiso 1 1 calc GR . . . .
H01B H 0.527829 -0.146965 0.286432 0.044 Uiso 1 1 calc GR . . . .
H01C H 0.514742 -0.032093 0.231003 0.044 Uiso 1 1 calc GR . . . .
C018 C 0.0703(2) 0.62111(17) 0.42752(15) 0.0240(5) Uani 1 1 d . . . . .
H018 H 0.027144 0.611823 0.378309 0.029 Uiso 1 1 calc R . . . .
C019 C 0.6112(3) 0.84005(17) 0.69858(17) 0.0281(5) Uani 1 1 d . . . . .
H01D H 0.575889 0.833657 0.766856 0.034 Uiso 1 1 calc R . . . .
H01E H 0.569226 0.904044 0.663364 0.034 Uiso 1 1 calc R . . . .
C01A C 0.7680(3) 0.84056(19) 0.68170(17) 0.0316(5) Uani 1 1 d . . . . .
H01F H 0.802775 0.847372 0.614042 0.047 Uiso 1 1 calc GR . . . .
H01G H 0.809318 0.777774 0.717641 0.047 Uiso 1 1 calc GR . . . .
H01H H 0.792253 0.896876 0.702593 0.047 Uiso 1 1 calc GR . . . .
C01B C 0.3504(3) -0.10639(18) 0.22548(18) 0.0329(6) Uani 1 1 d . . . . .
H01I H 0.338547 -0.171793 0.213766 0.040 Uiso 1 1 calc R . . . .
H01J H 0.293351 -0.099866 0.286574 0.040 Uiso 1 1 calc R . . . .
C01C C 0.3151(3) 0.9200(2) 0.5160(2) 0.0429(7) Uani 1 1 d . . . . .
H01K H 0.364836 0.920972 0.451203 0.051 Uiso 1 1 calc R . . . .
H01L H 0.330973 0.981324 0.533880 0.051 Uiso 1 1 calc R . . . .
C01D C -0.0859(3) -0.0392(2) 0.2419(2) 0.0413(6) Uani 1 1 d . . . . .
H01M H -0.154693 0.012748 0.263177 0.050 Uiso 1 1 calc R . . . .
H01N H -0.114749 -0.055481 0.187052 0.050 Uiso 1 1 calc R . . . .
C01E C 0.1632(3) 0.9168(2) 0.5186(3) 0.0603(10) Uani 1 1 d . . . . .
H01O H 0.126384 0.978348 0.478048 0.090 Uiso 1 1 calc GR . . . .
H01P H 0.115547 0.910994 0.583733 0.090 Uiso 1 1 calc GR . . . .
H01Q H 0.148882 0.859060 0.495512 0.090 Uiso 1 1 calc GR . . . .
C01F C -0.0805(4) -0.1310(2) 0.3206(3) 0.0565(9) Uani 1 1 d . . . . .
H01R H -0.014792 -0.183102 0.298703 0.085 Uiso 1 1 calc GR . . . .
H01S H -0.172102 -0.155000 0.340090 0.085 Uiso 1 1 calc GR . . . .
H01T H -0.050948 -0.114833 0.374601 0.085 Uiso 1 1 calc GR . . . .


_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
S01 C00A 1.7261(19) . ?
S01 C00B 1.735(2) . ?
P02 O004 1.5797(17) . ?
P02 O005 1.4740(15) . ?
P02 O008 1.5813(15) . ?
P02 C00E 1.797(2) . ?
P03 O006 1.5799(16) . ?
P03 O007 1.4667(16) . ?
P03 O009 1.5832(15) . ?
P03 C00C 1.802(2) . ?
O004 C01B 1.462(3) . ?
O006 C01C 1.454(3) . ?
O008 C01D 1.474(3) . ?
O009 C019 1.456(3) . ?
C00A C00G 1.363(3) . ?
C00A C00T 1.495(3) . ?
C00B C00I 1.365(3) . ?
C00B C00J 1.488(3) . ?
C00C H00A 0.9700 . ?
C00C H00B 0.9700 . ?
C00C C00F 1.517(3) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.363(3) . ?
C00D C00Z 1.419(3) . ?
C00E H00C 0.9700 . ?
C00E H00E 0.9700 . ?
C00E C00Q 1.521(3) . ?
C00F C011 1.414(3) . ?
C00F C012 1.407(3) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.433(3) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.438(3) . ?
C00I H00I 0.9300 . ?
C00J C00P 1.408(3) . ?
C00J C00V 1.413(3) . ?
C00K C00P 1.444(3) . ?
C00K C00Q 1.406(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.361(3) . ?
C00L C00V 1.426(3) . ?
C00M C00Q 1.410(3) . ?
C00M C00U 1.437(3) . ?
C00M C00V 1.443(3) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.419(3) . ?
C00O C00T 1.408(3) . ?
C00O C00Y 1.437(3) . ?
C00O C011 1.441(3) . ?
C00P C00W 1.428(3) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.358(3) . ?
C00S C00T 1.409(3) . ?
C00S C012 1.445(3) . ?
C00S C018 1.430(3) . ?
C00U H00U 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.363(3) . ?
C00X H00X 0.9300 . ?
C00X C012 1.433(3) . ?
C00X C015 1.357(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C013 1.354(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C013 1.418(3) . ?
C010 C014 1.365(3) . ?
C011 C014 1.435(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C016 1.415(3) . ?
C016 H016 0.9300 . ?
C016 C018 1.361(3) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C017 C01B 1.492(4) . ?
C018 H018 0.9300 . ?
C019 H01D 0.9700 . ?
C019 H01E 0.9700 . ?
C019 C01A 1.498(4) . ?
C01A H01F 0.9600 . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01B H01I 0.9700 . ?
C01B H01J 0.9700 . ?
C01C H01K 0.9700 . ?
C01C H01L 0.9700 . ?
C01C C01E 1.476(4) . ?
C01D H01M 0.9700 . ?
C01D H01N 0.9700 . ?
C01D C01F 1.468(4) . ?
C01E H01O 0.9600 . ?
C01E H01P 0.9600 . ?
C01E H01Q 0.9600 . ?
C01F H01R 0.9600 . ?
C01F H01S 0.9600 . ?
C01F H01T 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A S01 C00B 92.79(10) . . ?
O004 P02 O008 103.03(9) . . ?
O004 P02 C00E 102.47(9) . . ?
O005 P02 O004 115.75(9) . . ?
O005 P02 O008 113.99(9) . . ?
O005 P02 C00E 112.48(9) . . ?
O008 P02 C00E 108.03(9) . . ?
O006 P03 O009 103.17(8) . . ?
O006 P03 C00C 106.14(9) . . ?
O007 P03 O006 113.76(9) . . ?
O007 P03 O009 116.55(10) . . ?
O007 P03 C00C 115.41(9) . . ?
O009 P03 C00C 100.13(9) . . ?
C01B O004 P02 120.09(14) . . ?
C01C O006 P03 122.53(15) . . ?
C01D O008 P02 122.51(15) . . ?
C019 O009 P03 119.51(13) . . ?
C00G C00A S01 110.75(15) . . ?
C00G C00A C00T 133.46(18) . . ?
C00T C00A S01 115.78(14) . . ?
C00I C00B S01 110.09(15) . . ?
C00I C00B C00J 132.81(18) . . ?
C00J C00B S01 117.09(14) . . ?
P03 C00C H00A 108.7 . . ?
P03 C00C H00B 108.7 . . ?
H00A C00C H00B 107.6 . . ?
C00F C00C P03 114.15(14) . . ?
C00F C00C H00A 108.7 . . ?
C00F C00C H00B 108.7 . . ?
C00H C00D H00D 120.1 . . ?
C00H C00D C00Z 119.83(19) . . ?
C00Z C00D H00D 120.1 . . ?
P02 C00E H00C 107.9 . . ?
P02 C00E H00E 107.9 . . ?
H00C C00E H00E 107.2 . . ?
C00Q C00E P02 117.74(14) . . ?
C00Q C00E H00C 107.9 . . ?
C00Q C00E H00E 107.9 . . ?
C011 C00F C00C 119.92(19) . . ?
C012 C00F C00C 120.09(17) . . ?
C012 C00F C011 119.97(18) . . ?
C00A C00G H00G 123.5 . . ?
C00A C00G C00I 112.94(18) . . ?
C00I C00G H00G 123.5 . . ?
C00D C00H H00H 118.9 . . ?
C00D C00H C00K 122.15(18) . . ?
C00K C00H H00H 118.9 . . ?
C00B C00I C00G 113.43(18) . . ?
C00B C00I H00I 123.3 . . ?
C00G C00I H00I 123.3 . . ?
C00P C00J C00B 118.98(18) . . ?
C00P C00J C00V 120.01(18) . . ?
C00V C00J C00B 120.70(17) . . ?
C00H C00K C00P 117.39(18) . . ?
C00Q C00K C00H 123.06(18) . . ?
C00Q C00K C00P 119.55(18) . . ?
C00N C00L H00L 119.0 . . ?
C00N C00L C00V 121.92(19) . . ?
C00V C00L H00L 119.0 . . ?
C00Q C00M C00U 122.36(18) . . ?
C00Q C00M C00V 120.02(18) . . ?
C00U C00M C00V 117.58(17) . . ?
C00L C00N H00N 120.1 . . ?
C00L C00N C00R 119.82(19) . . ?
C00R C00N H00N 120.1 . . ?
C00T C00O C00Y 121.41(18) . . ?
C00T C00O C011 120.39(18) . . ?
C00Y C00O C011 118.20(19) . . ?
C00J C00P C00K 120.26(18) . . ?
C00J C00P C00W 121.46(18) . . ?
C00W C00P C00K 118.28(18) . . ?
C00K C00Q C00E 120.19(17) . . ?
C00K C00Q C00M 120.35(18) . . ?
C00M C00Q C00E 119.44(18) . . ?
C00N C00R H00R 119.7 . . ?
C00U C00R C00N 120.6(2) . . ?
C00U C00R H00R 119.7 . . ?
C00T C00S C012 119.64(19) . . ?
C00T C00S C018 121.62(19) . . ?
C018 C00S C012 118.71(18) . . ?
C00O C00T C00A 119.70(17) . . ?
C00O C00T C00S 120.03(18) . . ?
C00S C00T C00A 120.00(18) . . ?
C00M C00U H00U 119.2 . . ?
C00R C00U C00M 121.65(19) . . ?
C00R C00U H00U 119.2 . . ?
C00J C00V C00L 121.92(18) . . ?
C00J C00V C00M 119.66(18) . . ?
C00L C00V C00M 118.41(18) . . ?
C00P C00W H00W 119.1 . . ?
C00Z C00W C00P 121.86(19) . . ?
C00Z C00W H00W 119.1 . . ?
C012 C00X H00X 119.1 . . ?
C015 C00X H00X 119.1 . . ?
C015 C00X C012 121.9(2) . . ?
C00O C00Y H00Y 119.2 . . ?
C013 C00Y C00O 121.67(19) . . ?
C013 C00Y H00Y 119.2 . . ?
C00D C00Z H00Z 119.9 . . ?
C00W C00Z C00D 120.19(19) . . ?
C00W C00Z H00Z 119.9 . . ?
C013 C010 H010 119.9 . . ?
C014 C010 H010 119.9 . . ?
C014 C010 C013 120.1(2) . . ?
C00F C011 C00O 119.56(19) . . ?
C00F C011 C014 122.65(19) . . ?
C014 C011 C00O 117.79(18) . . ?
C00F C012 C00S 120.29(18) . . ?
C00F C012 C00X 122.41(19) . . ?
C00X C012 C00S 117.29(19) . . ?
C00Y C013 C010 120.45(19) . . ?
C00Y C013 H013 119.8 . . ?
C010 C013 H013 119.8 . . ?
C010 C014 C011 121.8(2) . . ?
C010 C014 H014 119.1 . . ?
C011 C014 H014 119.1 . . ?
C00X C015 H015 119.7 . . ?
C00X C015 C016 120.7(2) . . ?
C016 C015 H015 119.7 . . ?
C015 C016 H016 120.0 . . ?
C018 C016 C015 120.1(2) . . ?
C018 C016 H016 120.0 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C01B C017 H01A 109.5 . . ?
C01B C017 H01B 109.5 . . ?
C01B C017 H01C 109.5 . . ?
C00S C018 H018 119.3 . . ?
C016 C018 C00S 121.4(2) . . ?
C016 C018 H018 119.3 . . ?
O009 C019 H01D 109.5 . . ?
O009 C019 H01E 109.5 . . ?
O009 C019 C01A 110.51(19) . . ?
H01D C019 H01E 108.1 . . ?
C01A C019 H01D 109.5 . . ?
C01A C019 H01E 109.5 . . ?
C019 C01A H01F 109.5 . . ?
C019 C01A H01G 109.5 . . ?
C019 C01A H01H 109.5 . . ?
H01F C01A H01G 109.5 . . ?
H01F C01A H01H 109.5 . . ?
H01G C01A H01H 109.5 . . ?
O004 C01B C017 108.50(19) . . ?
O004 C01B H01I 110.0 . . ?
O004 C01B H01J 110.0 . . ?
C017 C01B H01I 110.0 . . ?
C017 C01B H01J 110.0 . . ?
H01I C01B H01J 108.4 . . ?
O006 C01C H01K 109.9 . . ?
O006 C01C H01L 109.9 . . ?
O006 C01C C01E 108.9(2) . . ?
H01K C01C H01L 108.3 . . ?
C01E C01C H01K 109.9 . . ?
C01E C01C H01L 109.9 . . ?
O008 C01D H01M 109.6 . . ?
O008 C01D H01N 109.6 . . ?
H01M C01D H01N 108.1 . . ?
C01F C01D O008 110.2(2) . . ?
C01F C01D H01M 109.6 . . ?
C01F C01D H01N 109.6 . . ?
C01C C01E H01O 109.5 . . ?
C01C C01E H01P 109.5 . . ?
C01C C01E H01Q 109.5 . . ?
H01O C01E H01P 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C01D C01F H01R 109.5 . . ?
C01D C01F H01S 109.5 . . ?
C01D C01F H01T 109.5 . . ?
H01R C01F H01S 109.5 . . ?
H01R C01F H01T 109.5 . . ?
H01S C01F H01T 109.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.838
