# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_ms_pj_cod_s17
_database_code_depnum_ccdc_archive 'CCDC 2062558'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 P S'
_chemical_formula_sum            'C20 H17 P S'
_chemical_formula_weight         320.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P S'
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'
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      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                   10.647(4)
_cell_length_b                   9.422(3)
_cell_length_c                   17.618(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.46(4)
_cell_angle_gamma                90
_cell_volume                     1685.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    859
_cell_measurement_temperature    150
_cell_measurement_theta_max      18.3650
_cell_measurement_theta_min      2.0040
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1901
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -98.56  54.44   1.00    5.00  81.02  -9.84  31.50    --   153
  2  ω     -5.93 100.07   1.00    5.00    --    9.90  36.17 130.87  106
  3  ω     10.00 100.00   1.00    5.00    --    9.90  44.54 141.14   90
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0188759000
_diffrn_orient_matrix_UB_12      0.0031165000
_diffrn_orient_matrix_UB_13      -0.0351600000
_diffrn_orient_matrix_UB_21      -0.0663920000
_diffrn_orient_matrix_UB_22      0.0122096000
_diffrn_orient_matrix_UB_23      -0.0223520000
_diffrn_orient_matrix_UB_31      0.0103435000
_diffrn_orient_matrix_UB_32      0.0743954000
_diffrn_orient_matrix_UB_33      0.0051906000
_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                1508
_reflns_number_total             2972
_reflns_odcompleteness_completeness 83.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.82
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.699
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      1.035
_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)+(0.1155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2), C16(H16), C10(H10), C14(H14), C8(H8), C6(H6), C7(H7),
 C20(H20), C5(H5), C18(H18), C17(H17), C11(H11), C13(H13), C19(H19), C12(H12)
;
_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
P1 P 0.36419(15) 0.82444(17) 0.27033(10) 0.0392(5) Uani 1 1 d . . . . .
S1 S 0.29568(16) 0.99143(18) 0.31079(11) 0.0513(6) Uani 1 1 d . . . . .
C15 C 0.2852(5) 0.6616(6) 0.2862(4) 0.0381(15) Uani 1 1 d . . . . .
C9 C 0.3410(6) 0.8320(6) 0.1644(4) 0.0371(15) Uani 1 1 d . . . . .
C3 C 0.7412(6) 0.8409(6) 0.4298(4) 0.0405(16) Uani 1 1 d . . . . .
C4 C 0.8352(6) 0.7983(6) 0.3938(4) 0.0458(17) Uani 1 1 d . . . . .
H4 H 0.8104 0.7782 0.3384 0.055 Uiso 1 1 calc R . . . .
C1 C 0.5369(5) 0.7962(6) 0.3144(4) 0.0398(15) Uani 1 1 d . . . . .
H1 H 0.5844 0.7414 0.2870 0.048 Uiso 1 1 calc R . . . .
C2 C 0.5996(6) 0.8510(6) 0.3854(4) 0.0396(15) Uani 1 1 d . . . . .
H2 H 0.5468 0.9031 0.4105 0.047 Uiso 1 1 calc R . . . .
C16 C 0.3540(7) 0.5386(7) 0.3133(4) 0.0485(18) Uani 1 1 d . . . . .
H16 H 0.4465 0.5361 0.3223 0.058 Uiso 1 1 calc R . . . .
C10 C 0.3933(6) 0.7269(7) 0.1275(4) 0.0444(16) Uani 1 1 d . . . . .
H10 H 0.4394 0.6492 0.1576 0.053 Uiso 1 1 calc R . . . .
C14 C 0.2722(6) 0.9454(7) 0.1200(5) 0.0480(17) Uani 1 1 d . . . . .
H14 H 0.2356 1.0168 0.1450 0.058 Uiso 1 1 calc R . . . .
C8 C 0.7815(6) 0.8754(7) 0.5093(4) 0.0454(16) Uani 1 1 d . . . . .
H8 H 0.7183 0.9078 0.5336 0.054 Uiso 1 1 calc R . . . .
C6 C 1.0034(6) 0.8178(7) 0.5196(5) 0.0518(18) Uani 1 1 d . . . . .
H6 H 1.0930 0.8078 0.5503 0.062 Uiso 1 1 calc R . . . .
C7 C 0.9125(6) 0.8642(7) 0.5549(4) 0.0511(18) Uani 1 1 d . . . . .
H7 H 0.9386 0.8883 0.6098 0.061 Uiso 1 1 calc R . . . .
C20 C 0.1500(6) 0.6617(8) 0.2723(4) 0.0551(19) Uani 1 1 d . . . . .
H20 H 0.1006 0.7449 0.2525 0.066 Uiso 1 1 calc R . . . .
C5 C 0.9652(7) 0.7858(7) 0.4400(5) 0.0537(18) Uani 1 1 d . . . . .
H5 H 1.0293 0.7544 0.4161 0.064 Uiso 1 1 calc R . . . .
C18 C 0.1570(7) 0.4201(8) 0.3146(4) 0.0538(19) Uani 1 1 d . . . . .
H18 H 0.1137 0.3371 0.3245 0.065 Uiso 1 1 calc R . . . .
C17 C 0.2893(6) 0.4183(7) 0.3274(4) 0.0554(19) Uani 1 1 d . . . . .
H17 H 0.3379 0.3342 0.3463 0.066 Uiso 1 1 calc R . . . .
C11 C 0.3782(7) 0.7355(8) 0.0464(5) 0.0568(19) Uani 1 1 d . . . . .
H11 H 0.4137 0.6637 0.0210 0.068 Uiso 1 1 calc R . . . .
C13 C 0.2576(7) 0.9534(8) 0.0390(5) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.2109 1.0304 0.0085 0.072 Uiso 1 1 calc R . . . .
C19 C 0.0857(6) 0.5402(9) 0.2874(5) 0.062(2) Uani 1 1 d . . . . .
H19 H -0.0067 0.5412 0.2788 0.074 Uiso 1 1 calc R . . . .
C12 C 0.3112(7) 0.8493(8) 0.0030(5) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.3019 0.8559 -0.0522 0.070 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
P1 S1 1.956(2) . ?
P1 C15 1.811(6) . ?
P1 C9 1.809(6) . ?
P1 C1 1.789(6) . ?
C15 C16 1.377(9) . ?
C15 C20 1.386(8) . ?
C9 C10 1.389(8) . ?
C9 C14 1.395(9) . ?
C3 C4 1.396(9) . ?
C3 C2 1.479(9) . ?
C3 C8 1.375(9) . ?
C4 C5 1.384(9) . ?
C1 C2 1.331(8) . ?
C16 C17 1.387(9) . ?
C10 C11 1.391(9) . ?
C14 C13 1.389(10) . ?
C8 C7 1.389(9) . ?
C6 C7 1.370(9) . ?
C6 C5 1.371(10) . ?
C20 C19 1.400(9) . ?
C18 C17 1.358(9) . ?
C18 C19 1.367(10) . ?
C11 C12 1.384(10) . ?
C13 C12 1.380(10) . ?

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
C15 P1 S1 112.6(2) . . ?
C9 P1 S1 113.2(2) . . ?
C9 P1 C15 105.4(3) . . ?
C1 P1 S1 114.1(2) . . ?
C1 P1 C15 105.7(3) . . ?
C1 P1 C9 105.0(3) . . ?
C16 C15 P1 122.9(4) . . ?
C16 C15 C20 118.6(6) . . ?
C20 C15 P1 118.5(5) . . ?
C10 C9 P1 120.3(5) . . ?
C10 C9 C14 120.0(6) . . ?
C14 C9 P1 119.7(5) . . ?
C4 C3 C2 122.3(6) . . ?
C8 C3 C4 118.9(6) . . ?
C8 C3 C2 118.8(6) . . ?
C5 C4 C3 118.9(7) . . ?
C2 C1 P1 120.7(5) . . ?
C1 C2 C3 128.0(6) . . ?
C15 C16 C17 120.6(6) . . ?
C9 C10 C11 120.0(7) . . ?
C13 C14 C9 119.7(7) . . ?
C3 C8 C7 121.6(6) . . ?
C7 C6 C5 120.1(6) . . ?
C6 C7 C8 119.0(7) . . ?
C15 C20 C19 120.5(6) . . ?
C6 C5 C4 121.4(7) . . ?
C17 C18 C19 120.5(6) . . ?
C18 C17 C16 120.4(7) . . ?
C12 C11 C10 119.6(7) . . ?
C12 C13 C14 119.9(7) . . ?
C18 C19 C20 119.5(6) . . ?
C13 C12 C11 120.8(7) . . ?

_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 4.181
_oxdiff_exptl_absorpt_empirical_full_min 0.426
####################################################################### 
# 
# 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_meth_mo
_database_code_depnum_ccdc_archive 'CCDC 2060385'
loop_
_audit_author_name
_audit_author_address
'Pardeep Kumar'
;IIT Bombay
India
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 O P S'
_chemical_formula_sum            'C21 H19 O P S'
_chemical_formula_weight         350.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSP
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      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                   10.9751(11)
_cell_length_b                   9.3003(9)
_cell_length_c                   17.8484(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.874(8)
_cell_angle_gamma                90
_cell_volume                     1808.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.6050
_cell_measurement_theta_min      2.2820
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  70.00   0.50    8.00    --  -20.00   0.00 108.00  328
  2  ω   -101.50  -8.00   0.50    8.00    --  -20.00 -72.00 -36.00  187
  3  ω    -57.50  -6.50   0.50    8.00    --  -20.00 -72.00  36.00  102
  4  ω   -110.00 -56.00   0.50    8.00    --  -20.00 -72.00-108.00  108
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0462407000
_diffrn_orient_matrix_UB_12      -0.0171032000
_diffrn_orient_matrix_UB_13      -0.0299033000
_diffrn_orient_matrix_UB_21      0.0447321000
_diffrn_orient_matrix_UB_22      -0.0013621000
_diffrn_orient_matrix_UB_23      -0.0255647000
_diffrn_orient_matrix_UB_31      0.0098134000
_diffrn_orient_matrix_UB_32      -0.0743408000
_diffrn_orient_matrix_UB_33      0.0073447000
_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                2001
_reflns_number_total             3174
_reflns_odcompleteness_completeness 91.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.08
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.064
_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)+(0.0281P)²+1.2982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C8(H8), C4(H4), C7(H7), C22(H22), C12(H12), C18(H18),
 C16(H16), C21(H21), C20(H20), C15(H15), C13(H13), C19(H19), C14(H14)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_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
S1 S 0.72495(10) 1.03264(12) 0.72318(6) 0.0289(3) Uani 1 1 d . . . . .
P1 P 0.66083(10) 0.84424(12) 0.74750(6) 0.0219(3) Uani 1 1 d . . . . .
O1 O 0.0339(2) 0.8090(3) 0.44132(15) 0.0318(7) Uani 1 1 d . . . . .
C6 C 0.1423(4) 0.8304(5) 0.4857(2) 0.0248(10) Uani 1 1 d . . . . .
C1 C 0.5174(4) 0.7992(4) 0.6949(2) 0.0251(10) Uani 1 1 d . . . . .
H1 H 0.4745 0.7159 0.7080 0.030 Uiso 1 1 calc R . . . .
C3 C 0.3568(4) 0.8591(4) 0.5859(2) 0.0226(10) Uani 1 1 d . . . . .
C5 C 0.1776(4) 0.7234(5) 0.5383(2) 0.0299(11) Uani 1 1 d . . . . .
H5 H 0.1286 0.6395 0.5399 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4695(4) 0.8816(4) 0.6372(2) 0.0257(10) Uani 1 1 d . . . . .
H2 H 0.5147 0.9657 0.6284 0.031 Uiso 1 1 calc R . . . .
C8 C 0.3234(4) 0.9616(4) 0.5312(2) 0.0254(10) Uani 1 1 d . . . . .
H8 H 0.3749 1.0429 0.5278 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6397(4) 0.8303(4) 0.8463(2) 0.0234(10) Uani 1 1 d . . . . .
C17 C 0.7601(4) 0.6956(4) 0.7277(2) 0.0220(9) Uani 1 1 d . . . . .
C4 C 0.2822(4) 0.7377(4) 0.5879(2) 0.0268(10) Uani 1 1 d . . . . .
H4 H 0.3044 0.6643 0.6240 0.032 Uiso 1 1 calc R . . . .
C9 C -0.0059(4) 0.9202(5) 0.3883(2) 0.0331(11) Uani 1 1 d . . . . .
H9A H 0.0522 0.9283 0.3509 0.050 Uiso 1 1 calc GR . . . .
H9B H -0.0097 1.0119 0.4150 0.050 Uiso 1 1 calc GR . . . .
H9C H -0.0875 0.8965 0.3627 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.2172(4) 0.9498(5) 0.4811(2) 0.0275(10) Uani 1 1 d . . . . .
H7 H 0.1959 1.0221 0.4442 0.033 Uiso 1 1 calc R . . . .
C22 C 0.8668(4) 0.7203(5) 0.6959(2) 0.0294(11) Uani 1 1 d . . . . .
H22 H 0.8907 0.8160 0.6862 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5249(4) 0.8227(4) 0.8699(2) 0.0288(11) Uani 1 1 d . . . . .
H12 H 0.4544 0.8140 0.8337 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7263(4) 0.5569(5) 0.7431(2) 0.0321(11) Uani 1 1 d . . . . .
H18 H 0.6537 0.5398 0.7658 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7431(4) 0.8415(4) 0.9002(2) 0.0300(11) Uani 1 1 d . . . . .
H16 H 0.8229 0.8464 0.8848 0.036 Uiso 1 1 calc R . . . .
C21 C 0.9392(4) 0.6061(6) 0.6782(2) 0.0400(13) Uani 1 1 d . . . . .
H21 H 1.0125 0.6234 0.6562 0.048 Uiso 1 1 calc R . . . .
C20 C 0.9045(5) 0.4670(6) 0.6925(3) 0.0444(13) Uani 1 1 d . . . . .
H20 H 0.9535 0.3886 0.6797 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7281(5) 0.8453(5) 0.9764(2) 0.0390(12) Uani 1 1 d . . . . .
H15 H 0.7982 0.8510 1.0131 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5114(5) 0.8279(5) 0.9466(3) 0.0410(13) Uani 1 1 d . . . . .
H13 H 0.4321 0.8225 0.9627 0.049 Uiso 1 1 calc R . . . .
C19 C 0.7991(4) 0.4415(5) 0.7252(3) 0.0427(13) Uani 1 1 d . . . . .
H19 H 0.7759 0.3458 0.7356 0.051 Uiso 1 1 calc R . . . .
C14 C 0.6138(5) 0.8408(5) 0.9990(2) 0.0419(13) Uani 1 1 d . . . . .
H14 H 0.6047 0.8467 1.0512 0.050 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
S1 P1 1.9562(16) . ?
P1 C1 1.783(4) . ?
P1 C11 1.810(4) . ?
P1 C17 1.821(4) . ?
O1 C6 1.362(4) . ?
O1 C9 1.434(4) . ?
C6 C5 1.392(5) . ?
C6 C7 1.389(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.340(5) . ?
C3 C2 1.463(5) . ?
C3 C8 1.383(5) . ?
C3 C4 1.398(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.370(5) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.386(5) . ?
C11 C12 1.378(5) . ?
C11 C16 1.401(5) . ?
C17 C22 1.381(5) . ?
C17 C18 1.379(5) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.386(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.364(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C19 H19 0.9500 . ?
C14 H14 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 114.34(15) . . ?
C1 P1 C11 106.72(19) . . ?
C1 P1 C17 103.31(18) . . ?
C11 P1 S1 111.83(14) . . ?
C11 P1 C17 106.49(18) . . ?
C17 P1 S1 113.44(15) . . ?
C6 O1 C9 117.0(3) . . ?
O1 C6 C5 116.2(4) . . ?
O1 C6 C7 124.3(4) . . ?
C7 C6 C5 119.5(4) . . ?
P1 C1 H1 119.6 . . ?
C2 C1 P1 120.7(3) . . ?
C2 C1 H1 119.6 . . ?
C8 C3 C2 118.4(4) . . ?
C8 C3 C4 117.9(4) . . ?
C4 C3 C2 123.6(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C1 C2 C3 128.6(4) . . ?
C1 C2 H2 115.7 . . ?
C3 C2 H2 115.7 . . ?
C3 C8 H8 118.9 . . ?
C3 C8 C7 122.2(4) . . ?
C7 C8 H8 118.9 . . ?
C12 C11 P1 122.0(3) . . ?
C12 C11 C16 119.3(4) . . ?
C16 C11 P1 118.4(3) . . ?
C22 C17 P1 120.7(3) . . ?
C18 C17 P1 119.4(3) . . ?
C18 C17 C22 119.9(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 H7 120.5 . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?

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
S1 P1 C1 C2 8.5(4) . . . . ?
S1 P1 C11 C12 111.1(3) . . . . ?
S1 P1 C11 C16 -62.7(3) . . . . ?
S1 P1 C17 C22 -2.3(4) . . . . ?
S1 P1 C17 C18 179.3(3) . . . . ?
P1 C1 C2 C3 177.2(3) . . . . ?
P1 C11 C12 C13 -173.0(3) . . . . ?
P1 C11 C16 C15 173.7(3) . . . . ?
P1 C17 C22 C21 -177.3(3) . . . . ?
P1 C17 C18 C19 177.3(3) . . . . ?
O1 C6 C5 C4 -177.1(4) . . . . ?
O1 C6 C7 C8 177.8(4) . . . . ?
C6 C5 C4 C3 -1.0(6) . . . . ?
C1 P1 C11 C12 -14.7(4) . . . . ?
C1 P1 C11 C16 171.6(3) . . . . ?
C1 P1 C17 C22 122.1(3) . . . . ?
C1 P1 C17 C18 -56.4(4) . . . . ?
C3 C8 C7 C6 -0.5(6) . . . . ?
C5 C6 C7 C8 -2.4(6) . . . . ?
C2 C3 C8 C7 -179.0(4) . . . . ?
C2 C3 C4 C5 179.9(4) . . . . ?
C8 C3 C2 C1 178.2(4) . . . . ?
C8 C3 C4 C5 -1.8(6) . . . . ?
C11 P1 C1 C2 132.7(3) . . . . ?
C11 P1 C17 C22 -125.7(3) . . . . ?
C11 P1 C17 C18 55.9(4) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C11 C16 C15 C14 -1.2(7) . . . . ?
C17 P1 C1 C2 -115.2(3) . . . . ?
C17 P1 C11 C12 -124.5(3) . . . . ?
C17 P1 C11 C16 61.7(4) . . . . ?
C17 C22 C21 C20 -0.1(6) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C4 C3 C2 C1 -3.5(7) . . . . ?
C4 C3 C8 C7 2.6(6) . . . . ?
C9 O1 C6 C5 178.2(4) . . . . ?
C9 O1 C6 C7 -2.0(6) . . . . ?
C7 C6 C5 C4 3.1(6) . . . . ?
C22 C17 C18 C19 -1.1(6) . . . . ?
C22 C21 C20 C19 -0.8(7) . . . . ?
C12 C11 C16 C15 -0.2(6) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C18 C17 C22 C21 1.1(6) . . . . ?
C16 C11 C12 C13 0.7(6) . . . . ?
C16 C15 C14 C13 2.1(7) . . . . ?
C21 C20 C19 C18 0.8(7) . . . . ?

_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 1.743
_oxdiff_exptl_absorpt_empirical_full_min 0.542
####################################################################### 
# 
# 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_ms-pj-cod-s13_cu
_database_code_depnum_ccdc_archive 'CCDC 2062561'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H16 Br P S'
_chemical_formula_sum            'C20 H16 Br P S'
_chemical_formula_weight         399.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P S Br'
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'
Br Br -0.6763 1.2805 '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                   10.9046(5)
_cell_length_b                   9.5387(6)
_cell_length_c                   17.5064(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.019(5)
_cell_angle_gamma                90
_cell_volume                     1807.29(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.6390
_cell_measurement_theta_min      5.2790
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    4.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.039
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12049
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.189
_diffrn_reflns_theta_min         4.085
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -135.00 -11.00   1.00    4.00    -- -101.00  72.00-108.00  124
  2  ω   -122.00   2.00   1.00    4.00    --  -32.00 -72.00 108.00  124
  3  ω   -135.00 -11.00   1.00    4.00    -- -101.00   0.00-108.00  124
  4  ω   -169.00 -67.00   1.00    4.00    -- -101.00 -72.00 108.00  102
  5  ω   -126.00 -96.00   1.00    4.00    -- -101.00   0.00-180.00   30
  6  ω   -191.00 -80.00   1.00    4.00    -- -101.00 -72.00-180.00  111
  7  ω   -111.00 -70.00   1.00    4.00    --  -32.00 -72.00  36.00   41
  8  ω   -122.00 -53.00   1.00    4.00    -- -101.00  72.00 108.00   69
  9  ω   -120.00 -89.00   1.00    4.00    -- -101.00  72.00-180.00   31
 10  ω   -191.00 -77.00   1.00    4.00    -- -101.00 -72.00 -36.00  114
 11  ω   -191.00-117.00   1.00    4.00    -- -101.00 -72.00  36.00   74
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325724000
_diffrn_orient_matrix_UB_12      -0.0233373000
_diffrn_orient_matrix_UB_13      -0.0871158000
_diffrn_orient_matrix_UB_21      -0.1269179000
_diffrn_orient_matrix_UB_22      0.0691594000
_diffrn_orient_matrix_UB_23      0.0032055000
_diffrn_orient_matrix_UB_31      0.0558194000
_diffrn_orient_matrix_UB_32      0.1441063000
_diffrn_orient_matrix_UB_33      -0.0158334000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2374
_reflns_number_total             3544
_reflns_odcompleteness_completeness 97.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.03
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.035
_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)+(0.0941P)²+3.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C2(H2), C5(H5), C1(H1), C4(H4), C13(H13), C18(H18),
 C7(H7), C14(H14), C8(H8), C20(H20), C15(H15), C16(H16), C19(H19), C21(H21)
;
_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
Br1 Br 0.00597(7) 0.34590(10) 0.40516(5) 0.0588(3) Uani 1 1 d . . . . .
P1 P 0.65914(14) 0.37769(16) 0.75205(8) 0.0314(4) Uani 1 1 d . . . . .
S1 S 0.72281(15) 0.56404(16) 0.73088(9) 0.0396(4) Uani 1 1 d . . . . .
C3 C 0.3564(6) 0.3907(6) 0.5831(3) 0.0358(13) Uani 1 1 d . . . . .
C6 C 0.1489(6) 0.3633(7) 0.4774(4) 0.0397(14) Uani 1 1 d . . . . .
C11 C 0.6294(6) 0.3565(6) 0.8510(3) 0.0306(12) Uani 1 1 d . . . . .
C12 C 0.5124(6) 0.3326(7) 0.8699(4) 0.0385(14) Uani 1 1 d . . . . .
H12 H 0.4453 0.3199 0.8305 0.046 Uiso 1 1 calc R . . . .
C17 C 0.7635(5) 0.2357(6) 0.7329(3) 0.0324(12) Uani 1 1 d . . . . .
C22 C 0.8723(6) 0.2665(7) 0.7017(3) 0.0388(14) Uani 1 1 d . . . . .
H22 H 0.8952 0.3609 0.6936 0.047 Uiso 1 1 calc R . . . .
C2 C 0.4698(6) 0.4148(6) 0.6379(3) 0.0338(13) Uani 1 1 d . . . . .
H2 H 0.5127 0.4998 0.6314 0.041 Uiso 1 1 calc R . . . .
C5 C 0.1781(6) 0.2606(8) 0.5323(4) 0.0446(16) Uani 1 1 d . . . . .
H5 H 0.1265 0.1807 0.5338 0.054 Uiso 1 1 calc R . . . .
C1 C 0.5174(6) 0.3342(6) 0.6936(3) 0.0330(12) Uani 1 1 d . . . . .
H1 H 0.4761 0.2497 0.7037 0.040 Uiso 1 1 calc R . . . .
C4 C 0.2818(6) 0.2743(7) 0.5847(4) 0.0401(14) Uani 1 1 d . . . . .
H4 H 0.3023 0.2034 0.6222 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4927(8) 0.3268(7) 0.9476(4) 0.0522(19) Uani 1 1 d . . . . .
H13 H 0.4124 0.3082 0.9609 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7321(6) 0.1001(7) 0.7460(4) 0.0446(15) Uani 1 1 d . . . . .
H18 H 0.6582 0.0796 0.7675 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2211(7) 0.4780(8) 0.4742(4) 0.0494(17) Uani 1 1 d . . . . .
H7 H 0.2004 0.5479 0.4361 0.059 Uiso 1 1 calc R . . . .
C14 C 0.5880(9) 0.3478(7) 1.0037(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.5739 0.3460 1.0562 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3266(7) 0.4923(7) 0.5277(4) 0.0448(15) Uani 1 1 d . . . . .
H8 H 0.3780 0.5723 0.5260 0.054 Uiso 1 1 calc R . . . .
C20 C 0.9138(7) 0.0196(9) 0.6956(4) 0.0510(18) Uani 1 1 d . . . . .
H20 H 0.9643 -0.0555 0.6822 0.061 Uiso 1 1 calc R . . . .
C15 C 0.7045(8) 0.3716(7) 0.9853(4) 0.0515(19) Uani 1 1 d . . . . .
H15 H 0.7708 0.3827 1.0253 0.062 Uiso 1 1 calc R . . . .
C16 C 0.7275(6) 0.3797(7) 0.9104(4) 0.0431(15) Uani 1 1 d . . . . .
H16 H 0.8082 0.4006 0.8985 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8087(8) -0.0076(8) 0.7277(5) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.7875 -0.1019 0.7377 0.070 Uiso 1 1 calc R . . . .
C21 C 0.9469(7) 0.1558(9) 0.6827(4) 0.055(2) Uani 1 1 d . . . . .
H21 H 1.0207 0.1747 0.6608 0.065 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
Br1 C6 1.891(6) . ?
P1 S1 1.960(2) . ?
P1 C11 1.813(6) . ?
P1 C17 1.827(6) . ?
P1 C1 1.794(6) . ?
C3 C2 1.488(9) . ?
C3 C4 1.378(9) . ?
C3 C8 1.381(9) . ?
C6 C5 1.382(10) . ?
C6 C7 1.353(10) . ?
C11 C12 1.375(9) . ?
C11 C16 1.415(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(9) . ?
C17 C22 1.396(8) . ?
C17 C18 1.365(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.398(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.300(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(9) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.355(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(12) . ?
C8 H8 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.361(12) . ?
C20 C21 1.374(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(10) . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C21 H21 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
C11 P1 S1 113.0(2) . . ?
C11 P1 C17 106.3(3) . . ?
C17 P1 S1 113.3(2) . . ?
C1 P1 S1 113.7(2) . . ?
C1 P1 C11 106.1(3) . . ?
C1 P1 C17 103.7(3) . . ?
C4 C3 C2 123.9(6) . . ?
C4 C3 C8 119.4(6) . . ?
C8 C3 C2 116.7(6) . . ?
C5 C6 Br1 120.3(5) . . ?
C7 C6 Br1 118.6(5) . . ?
C7 C6 C5 121.1(6) . . ?
C12 C11 P1 121.8(5) . . ?
C12 C11 C16 119.3(6) . . ?
C16 C11 P1 118.5(5) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C22 C17 P1 119.6(5) . . ?
C18 C17 P1 119.8(5) . . ?
C18 C17 C22 120.5(6) . . ?
C17 C22 H22 120.6 . . ?
C17 C22 C21 118.7(7) . . ?
C21 C22 H22 120.6 . . ?
C3 C2 H2 115.9 . . ?
C1 C2 C3 128.1(6) . . ?
C1 C2 H2 115.9 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
P1 C1 H1 119.1 . . ?
C2 C1 P1 121.9(5) . . ?
C2 C1 H1 119.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(8) . . ?
C14 C13 H13 120.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(7) . . ?
C19 C18 H18 120.2 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C3 C8 C7 120.4(7) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(7) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(7) . . ?
C20 C19 H19 119.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?

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
Br1 C6 C5 C4 -179.8(5) . . . . ?
Br1 C6 C7 C8 179.6(5) . . . . ?
P1 C11 C12 C13 -175.5(5) . . . . ?
P1 C11 C16 C15 176.4(5) . . . . ?
P1 C17 C22 C21 -175.8(5) . . . . ?
P1 C17 C18 C19 176.8(5) . . . . ?
S1 P1 C11 C12 116.6(5) . . . . ?
S1 P1 C11 C16 -56.8(5) . . . . ?
S1 P1 C17 C22 -3.7(5) . . . . ?
S1 P1 C17 C18 179.1(5) . . . . ?
S1 P1 C1 C2 6.2(6) . . . . ?
C3 C2 C1 P1 177.5(5) . . . . ?
C6 C5 C4 C3 0.5(10) . . . . ?
C6 C7 C8 C3 -0.1(11) . . . . ?
C11 P1 C17 C22 -128.3(5) . . . . ?
C11 P1 C17 C18 54.4(6) . . . . ?
C11 P1 C1 C2 131.0(5) . . . . ?
C11 C12 C13 C14 1.4(10) . . . . ?
C12 C11 C16 C15 2.9(9) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C17 P1 C11 C12 -118.5(5) . . . . ?
C17 P1 C11 C16 68.0(5) . . . . ?
C17 P1 C1 C2 -117.2(5) . . . . ?
C17 C22 C21 C20 -0.9(10) . . . . ?
C17 C18 C19 C20 -1.1(11) . . . . ?
C22 C17 C18 C19 -0.4(10) . . . . ?
C2 C3 C4 C5 179.4(6) . . . . ?
C2 C3 C8 C7 -179.6(6) . . . . ?
C5 C6 C7 C8 -0.2(11) . . . . ?
C1 P1 C11 C12 -8.6(6) . . . . ?
C1 P1 C11 C16 178.0(5) . . . . ?
C1 P1 C17 C22 120.1(5) . . . . ?
C1 P1 C17 C18 -57.1(6) . . . . ?
C4 C3 C2 C1 1.0(10) . . . . ?
C4 C3 C8 C7 0.6(10) . . . . ?
C13 C14 C15 C16 2.3(11) . . . . ?
C18 C17 C22 C21 1.4(9) . . . . ?
C7 C6 C5 C4 0.0(10) . . . . ?
C14 C15 C16 C11 -2.9(10) . . . . ?
C8 C3 C2 C1 -178.8(6) . . . . ?
C8 C3 C4 C5 -0.8(10) . . . . ?
C16 C11 C12 C13 -2.1(9) . . . . ?
C19 C20 C21 C22 -0.6(11) . . . . ?
C21 C20 C19 C18 1.6(11) . . . . ?

_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 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.511
####################################################################### 
# 
# 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_ms-pj-cod-s8_cu
_database_code_depnum_ccdc_archive 'CCDC 2062559'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 P S'
_chemical_formula_sum            'C21 H19 P S'
_chemical_formula_weight         334.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P S'
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                   10.5583(2)
_cell_length_b                   9.7547(2)
_cell_length_c                   17.5966(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.406(2)
_cell_angle_gamma                90
_cell_volume                     1797.21(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7137
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.6310
_cell_measurement_theta_min      4.1770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12814
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         4.222
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -173.00 -11.00   1.00    4.00    -- -101.00   0.00 -36.00  162
  2  ω   -122.00  58.00   1.00    4.00    --  -32.00   0.00 -36.00  180
  3  ω   -135.00 -11.00   1.00    4.00    -- -101.00  72.00 -36.00  124
  4  ω   -115.00 -11.00   1.00    4.00    -- -101.00  72.00 108.00  104
  5  ω    -98.00 -18.00   1.00    4.00    -- -101.00  72.00-180.00   80
  6  ω   -102.00 -14.00   1.00    4.00    -- -101.00  72.00  36.00   88
  7  ω   -187.00 -74.00   1.00    4.00    -- -101.00 -72.00 -36.00  113
  8  ω    -66.00 -23.00   1.00    4.00    --  -32.00  72.00-108.00   43
  9  ω   -187.00 -70.00   1.00    4.00    -- -101.00 -72.00-108.00  117
 10  ω    -53.00 -17.00   1.00    4.00    --  -32.00  72.00  36.00   36
 11  ω   -135.00 -75.00   1.00    4.00    -- -101.00  72.00-108.00   60
 12  ω   -187.00-179.00   1.00    4.00    -- -101.00 -72.00-180.00    8
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0335333000
_diffrn_orient_matrix_UB_12      -0.0091280000
_diffrn_orient_matrix_UB_13      -0.0876985000
_diffrn_orient_matrix_UB_21      0.1432396000
_diffrn_orient_matrix_UB_22      -0.0053108000
_diffrn_orient_matrix_UB_23      -0.0087083000
_diffrn_orient_matrix_UB_31      -0.0027583000
_diffrn_orient_matrix_UB_32      -0.1575537000
_diffrn_orient_matrix_UB_33      0.0054914000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2636
_reflns_number_total             3015
_reflns_odcompleteness_completeness 97.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.54
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.075
_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     209
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.057
_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)+(0.0804P)²+0.4337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C1(H1), C4(H4), C22(H22), C5(H5), C2(H2), C18(H18),
 C20(H20), C7(H7), C19(H19), C13(H13), C21(H21), C14(H14), C16(H16), C15(H15)
2.b Idealised Me refined as rotating group:
 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
P1 P 0.65486(5) 0.61969(6) 0.75320(3) 0.02337(19) Uani 1 1 d . . . . .
S1 S 0.72407(5) 0.43932(6) 0.73314(3) 0.0306(2) Uani 1 1 d . . . . .
C3 C 0.3465(2) 0.6033(2) 0.58216(11) 0.0265(5) Uani 1 1 d . . . . .
C12 C 0.8719(2) 0.7339(3) 0.70271(11) 0.0294(5) Uani 1 1 d . . . . .
H12 H 0.8956 0.6422 0.6931 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3147(2) 0.5055(2) 0.52555(13) 0.0350(5) Uani 1 1 d . . . . .
H8 H 0.3669 0.4265 0.5242 0.042 Uiso 1 1 calc R . . . .
C17 C 0.6245(2) 0.6382(2) 0.85164(11) 0.0262(5) Uani 1 1 d . . . . .
C1 C 0.50866(19) 0.6626(2) 0.69426(11) 0.0251(5) Uani 1 1 d . . . . .
H1 H 0.4648 0.7445 0.7040 0.030 Uiso 1 1 calc R . . . .
C6 C 0.1307(2) 0.6345(3) 0.47085(12) 0.0355(6) Uani 1 1 d . . . . .
C4 C 0.2673(2) 0.7184(2) 0.58248(12) 0.0317(5) Uani 1 1 d . . . . .
H4 H 0.2859 0.7869 0.6207 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5053(2) 0.6769(2) 0.87037(13) 0.0320(5) Uani 1 1 d . . . . .
H22 H 0.4381 0.6983 0.8309 0.038 Uiso 1 1 calc R . . . .
C5 C 0.1625(2) 0.7327(3) 0.52754(13) 0.0356(5) Uani 1 1 d . . . . .
H5 H 0.1104 0.8120 0.5284 0.043 Uiso 1 1 calc R . . . .
C11 C 0.76062(19) 0.7600(2) 0.73482(11) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.4609(2) 0.5808(2) 0.63692(11) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.5065 0.4983 0.6310 0.031 Uiso 1 1 calc R . . . .
C18 C 0.7217(2) 0.6074(3) 0.91000(13) 0.0363(5) Uani 1 1 d . . . . .
H18 H 0.8032 0.5807 0.8978 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5815(3) 0.6526(3) 1.00415(14) 0.0438(7) Uani 1 1 d . . . . .
H20 H 0.5665 0.6566 1.0562 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2088(2) 0.5206(3) 0.47109(13) 0.0394(6) Uani 1 1 d . . . . .
H7 H 0.1894 0.4516 0.4333 0.047 Uiso 1 1 calc R . . . .
C19 C 0.7005(3) 0.6153(3) 0.98633(14) 0.0446(7) Uani 1 1 d . . . . .
H19 H 0.7676 0.5950 1.0261 0.054 Uiso 1 1 calc R . . . .
C13 C 0.9477(2) 0.8413(3) 0.68488(13) 0.0396(6) Uani 1 1 d . . . . .
H13 H 1.0241 0.8235 0.6634 0.048 Uiso 1 1 calc R . . . .
C21 C 0.4847(3) 0.6840(3) 0.94668(14) 0.0398(6) Uani 1 1 d . . . . .
H21 H 0.4033 0.7106 0.9592 0.048 Uiso 1 1 calc R . . . .
C14 C 0.9127(2) 0.9748(3) 0.69827(14) 0.0431(6) Uani 1 1 d . . . . .
H14 H 0.9643 1.0486 0.6850 0.052 Uiso 1 1 calc R . . . .
C9 C 0.0168(3) 0.6516(3) 0.41072(15) 0.0499(7) Uani 1 1 d . . . . .
H9A H -0.0365 0.7270 0.4253 0.075 Uiso 1 1 calc GR . . . .
H9B H -0.0331 0.5667 0.4064 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.0460 0.6725 0.3613 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.7273(2) 0.8932(3) 0.74921(15) 0.0371(6) Uani 1 1 d . . . . .
H16 H 0.6520 0.9112 0.7718 0.045 Uiso 1 1 calc R . . . .
C15 C 0.8033(3) 1.0012(3) 0.73077(16) 0.0454(6) Uani 1 1 d . . . . .
H15 H 0.7800 1.0930 0.7405 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9547(8) . ?
P1 C17 1.811(2) . ?
P1 C1 1.795(2) . ?
P1 C11 1.822(2) . ?
C3 C8 1.389(3) . ?
C3 C4 1.400(3) . ?
C3 C2 1.462(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(3) . ?
C12 C13 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(3) . ?
C17 C22 1.393(3) . ?
C17 C18 1.388(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.334(3) . ?
C6 C5 1.393(3) . ?
C6 C7 1.383(4) . ?
C6 C9 1.505(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.390(3) . ?
C5 H5 0.9500 . ?
C11 C16 1.378(3) . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(4) . ?
C20 C21 1.377(4) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.388(4) . ?
C15 H15 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
C17 P1 S1 112.27(7) . . ?
C17 P1 C11 106.43(9) . . ?
C1 P1 S1 114.79(8) . . ?
C1 P1 C17 106.53(10) . . ?
C1 P1 C11 102.91(10) . . ?
C11 P1 S1 113.10(7) . . ?
C8 C3 C4 117.7(2) . . ?
C8 C3 C2 118.2(2) . . ?
C4 C3 C2 124.1(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.9(2) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.5(2) . . ?
C7 C8 H8 119.2 . . ?
C22 C17 P1 121.99(16) . . ?
C18 C17 P1 118.77(17) . . ?
C18 C17 C22 119.2(2) . . ?
P1 C1 H1 119.6 . . ?
C2 C1 P1 120.71(17) . . ?
C2 C1 H1 119.6 . . ?
C5 C6 C9 121.6(2) . . ?
C7 C6 C5 117.5(2) . . ?
C7 C6 C9 120.9(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C12 C11 P1 120.23(17) . . ?
C16 C11 P1 119.94(17) . . ?
C16 C11 C12 119.8(2) . . ?
C3 C2 H2 116.3 . . ?
C1 C2 C3 127.5(2) . . ?
C1 C2 H2 116.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?

_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 5.323
_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_ms-pj-cod-s12_cu
_database_code_depnum_ccdc_archive 'CCDC 2062562'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H16 F P S'
_chemical_formula_sum            'C20 H16 F P S'
_chemical_formula_weight         338.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P S F'
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'
F F 0.0727 0.0534 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6620(7)
_cell_length_b                   9.0092(3)
_cell_length_c                   14.2277(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.679(4)
_cell_angle_gamma                90
_cell_volume                     1735.49(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.5070
_cell_measurement_theta_min      4.1830
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12870
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.886
_diffrn_reflns_theta_min         4.214
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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   -191.00 -11.00   1.00    4.00    -- -101.00   0.00 -36.00  180
  2  ω   -122.00  58.00   1.00    4.00    --  -32.00   0.00 -36.00  180
  3  ω   -135.00 -11.00   1.00    4.00    -- -101.00  72.00 -36.00  124
  4  ω   -135.00 -30.00   1.00    4.00    -- -101.00  72.00-180.00  105
  5  ω   -135.00 -19.00   1.00    4.00    -- -101.00  72.00 108.00  116
  6  ω   -178.00-108.00   1.00    4.00    -- -101.00 -72.00-108.00   70
  7  ω    -50.00 -19.00   1.00    4.00    -- -101.00  72.00  36.00   31
  8  ω   -114.00 -81.00   1.00    4.00    -- -101.00 -72.00 -36.00   33
  9  ω   -191.00 -11.00   1.00    4.00    -- -101.00   0.00  36.00  180
 10  ω   -122.00 -84.00   1.00    4.00    --  -32.00   0.00 108.00   38
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0758755000
_diffrn_orient_matrix_UB_12      0.1105806000
_diffrn_orient_matrix_UB_13      0.0495676000
_diffrn_orient_matrix_UB_21      0.0610831000
_diffrn_orient_matrix_UB_22      -0.0129379000
_diffrn_orient_matrix_UB_23      -0.0831788000
_diffrn_orient_matrix_UB_31      -0.0588507000
_diffrn_orient_matrix_UB_32      0.1294425000
_diffrn_orient_matrix_UB_33      -0.0509708000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2303
_reflns_number_total             3364
_reflns_odcompleteness_completeness 97.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.73
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.033
_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)+(0.1383P)²+0.6432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C2(H2), C22(H22), C1(H1), C21(H21), C16(H16), C15(H15),
 C19(H19), C12(H12), C14(H14), C4(H4), C8(H8), C5(H5), C7(H7), C13(H13)
;
_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
P1 P 0.18450(8) 0.18873(10) 0.35341(7) 0.0360(3) Uani 1 1 d . . . . .
S1 S 0.17938(10) -0.00114(11) 0.41947(8) 0.0523(4) Uani 1 1 d . . . . .
F1 F 0.7726(2) 0.2323(5) 0.2864(3) 0.0920(13) Uani 1 1 d . . . . .
C17 C 0.1049(3) 0.1922(4) 0.2414(3) 0.0353(9) Uani 1 1 d . . . . .
C11 C 0.1524(3) 0.3487(4) 0.4204(3) 0.0356(8) Uani 1 1 d . . . . .
C3 C 0.4852(3) 0.1784(5) 0.3356(3) 0.0422(10) Uani 1 1 d . . . . .
C18 C 0.0035(3) 0.1938(5) 0.2395(3) 0.0412(9) Uani 1 1 d . . . . .
H18 H -0.0239 0.2042 0.2972 0.049 Uiso 1 1 calc R . . . .
C20 C -0.0192(4) 0.1669(5) 0.0707(3) 0.0456(10) Uani 1 1 d . . . . .
H20 H -0.0619 0.1578 0.0126 0.055 Uiso 1 1 calc R . . . .
C2 C 0.3830(3) 0.1508(4) 0.3526(3) 0.0414(9) Uani 1 1 d . . . . .
H2 H 0.3714 0.0626 0.3860 0.050 Uiso 1 1 calc R . . . .
C22 C 0.1442(3) 0.1799(4) 0.1564(3) 0.0413(9) Uani 1 1 d . . . . .
H22 H 0.2138 0.1809 0.1567 0.050 Uiso 1 1 calc R . . . .
C1 C 0.3056(3) 0.2362(4) 0.3260(3) 0.0394(9) Uani 1 1 d . . . . .
H1 H 0.3140 0.3247 0.2917 0.047 Uiso 1 1 calc R . . . .
C21 C 0.0823(4) 0.1662(5) 0.0712(3) 0.0459(10) Uani 1 1 d . . . . .
H21 H 0.1094 0.1564 0.0134 0.055 Uiso 1 1 calc R . . . .
C16 C 0.1187(3) 0.4768(4) 0.3739(3) 0.0416(10) Uani 1 1 d . . . . .
H16 H 0.1057 0.4786 0.3067 0.050 Uiso 1 1 calc R . . . .
C15 C 0.1039(4) 0.6037(5) 0.4262(3) 0.0462(10) Uani 1 1 d . . . . .
H15 H 0.0816 0.6925 0.3942 0.055 Uiso 1 1 calc R . . . .
C19 C -0.0582(3) 0.1808(5) 0.1555(3) 0.0469(10) Uani 1 1 d . . . . .
H19 H -0.1278 0.1812 0.1554 0.056 Uiso 1 1 calc R . . . .
C12 C 0.1681(4) 0.3458(5) 0.5181(3) 0.0477(11) Uani 1 1 d . . . . .
H12 H 0.1900 0.2570 0.5502 0.057 Uiso 1 1 calc R . . . .
C14 C 0.1211(4) 0.6020(5) 0.5230(3) 0.0502(11) Uani 1 1 d . . . . .
H14 H 0.1116 0.6895 0.5579 0.060 Uiso 1 1 calc R . . . .
C4 C 0.5129(4) 0.2996(5) 0.2845(4) 0.0523(12) Uani 1 1 d . . . . .
H4 H 0.4644 0.3704 0.2603 0.063 Uiso 1 1 calc R . . . .
C8 C 0.5578(4) 0.0762(6) 0.3709(3) 0.0575(13) Uani 1 1 d . . . . .
H8 H 0.5400 -0.0074 0.4056 0.069 Uiso 1 1 calc R . . . .
C5 C 0.6088(4) 0.3187(6) 0.2685(4) 0.0615(14) Uani 1 1 d . . . . .
H5 H 0.6274 0.4015 0.2335 0.074 Uiso 1 1 calc R . . . .
C6 C 0.6769(4) 0.2152(7) 0.3042(4) 0.0650(16) Uani 1 1 d . . . . .
C7 C 0.6548(4) 0.0945(8) 0.3563(4) 0.0690(17) Uani 1 1 d . . . . .
H7 H 0.7045 0.0262 0.3814 0.083 Uiso 1 1 calc R . . . .
C13 C 0.1522(4) 0.4727(6) 0.5701(3) 0.0575(13) Uani 1 1 d . . . . .
H13 H 0.1626 0.4702 0.6374 0.069 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
P1 S1 1.9576(14) . ?
P1 C17 1.806(4) . ?
P1 C11 1.814(4) . ?
P1 C1 1.801(5) . ?
F1 C6 1.374(6) . ?
C17 C18 1.383(6) . ?
C17 C22 1.391(6) . ?
C11 C16 1.378(6) . ?
C11 C12 1.378(6) . ?
C3 C2 1.470(6) . ?
C3 C4 1.392(7) . ?
C3 C8 1.396(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(7) . ?
C20 C19 1.388(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.322(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(6) . ?
C1 H1 0.9500 . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.394(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.365(7) . ?
C19 H19 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.394(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.379(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(8) . ?
C6 C7 1.372(9) . ?
C7 H7 0.9500 . ?
C13 H13 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
C17 P1 S1 112.53(13) . . ?
C17 P1 C11 106.91(18) . . ?
C11 P1 S1 114.53(13) . . ?
C1 P1 S1 113.84(14) . . ?
C1 P1 C17 105.46(19) . . ?
C1 P1 C11 102.64(18) . . ?
C18 C17 P1 120.0(3) . . ?
C18 C17 C22 119.1(4) . . ?
C22 C17 P1 120.6(3) . . ?
C16 C11 P1 120.1(3) . . ?
C12 C11 P1 119.9(3) . . ?
C12 C11 C16 119.8(4) . . ?
C4 C3 C2 123.3(4) . . ?
C4 C3 C8 118.4(5) . . ?
C8 C3 C2 118.3(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C3 C2 H2 116.7 . . ?
C1 C2 C3 126.6(4) . . ?
C1 C2 H2 116.7 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
P1 C1 H1 119.2 . . ?
C2 C1 P1 121.5(4) . . ?
C2 C1 H1 119.2 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C11 C16 H16 120.2 . . ?
C11 C16 C15 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.1(6) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 F1 118.2(6) . . ?
C5 C6 C7 123.6(5) . . ?
C7 C6 F1 118.2(5) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 C8 117.5(5) . . ?
C6 C7 H7 121.2 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?

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 C17 C18 C19 -173.1(3) . . . . ?
P1 C17 C22 C21 172.9(3) . . . . ?
P1 C11 C16 C15 -173.5(3) . . . . ?
P1 C11 C12 C13 174.2(4) . . . . ?
S1 P1 C17 C18 70.0(3) . . . . ?
S1 P1 C17 C22 -104.2(3) . . . . ?
S1 P1 C11 C16 -156.7(3) . . . . ?
S1 P1 C11 C12 27.8(4) . . . . ?
S1 P1 C1 C2 -2.5(4) . . . . ?
F1 C6 C7 C8 -177.9(4) . . . . ?
C17 P1 C11 C16 -31.3(4) . . . . ?
C17 P1 C11 C12 153.2(4) . . . . ?
C17 P1 C1 C2 -126.4(4) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C17 C22 C21 C20 0.9(6) . . . . ?
C11 P1 C17 C18 -56.6(3) . . . . ?
C11 P1 C17 C22 129.2(3) . . . . ?
C11 P1 C1 C2 121.8(4) . . . . ?
C11 C16 C15 C14 -0.9(7) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C3 C2 C1 P1 -179.1(3) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 C8 C7 C6 -1.3(7) . . . . ?
C18 C17 C22 C21 -1.4(6) . . . . ?
C2 C3 C4 C5 -178.3(4) . . . . ?
C2 C3 C8 C7 179.1(4) . . . . ?
C22 C17 C18 C19 1.2(6) . . . . ?
C1 P1 C17 C18 -165.3(3) . . . . ?
C1 P1 C17 C22 20.5(4) . . . . ?
C1 P1 C11 C16 79.4(4) . . . . ?
C1 P1 C11 C12 -96.1(4) . . . . ?
C21 C20 C19 C18 0.0(7) . . . . ?
C16 C11 C12 C13 -1.3(7) . . . . ?
C16 C15 C14 C13 -0.9(8) . . . . ?
C15 C14 C13 C12 1.6(8) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C12 C11 C16 C15 2.0(7) . . . . ?
C4 C3 C2 C1 -2.6(7) . . . . ?
C4 C3 C8 C7 0.4(6) . . . . ?
C4 C5 C6 F1 178.6(4) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C8 C3 C2 C1 178.8(4) . . . . ?
C8 C3 C4 C5 0.3(7) . . . . ?
C5 C6 C7 C8 1.7(8) . . . . ?

_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 2.743
_oxdiff_exptl_absorpt_empirical_full_min 0.508
####################################################################### 
# 
# 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_ms_pj_cod_s9_3i_autored
_database_code_depnum_ccdc_archive 'CCDC 2062563'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 P S'
_chemical_formula_sum            'C17 H17 P S'
_chemical_formula_weight         284.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P S'
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'
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      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                   9.4336(2)
_cell_length_b                   9.2923(2)
_cell_length_c                   16.9938(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.068(2)
_cell_angle_gamma                90
_cell_volume                     1485.92(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7362
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.6720
_cell_measurement_theta_min      2.1780
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (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_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     54.27 238.27   1.00    4.00  10.64  -5.81 -31.50    --   184
  2  ω    -68.85  19.15   1.00    4.00    --  -26.86  87.01 -77.42   88
  3  ω    -96.78  19.22   1.00    4.00    --   -5.81 -59.25 -51.92  116
  4  ω    -96.78  19.22   1.00    4.00    --   -5.81 -59.25  92.08  116
  5  ω    -96.78  19.22   1.00    4.00    --   -5.81 -59.25  20.08  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329280000
_diffrn_orient_matrix_UB_12      -0.0135389000
_diffrn_orient_matrix_UB_13      -0.0355100000
_diffrn_orient_matrix_UB_21      0.0673352000
_diffrn_orient_matrix_UB_22      0.0152566000
_diffrn_orient_matrix_UB_23      0.0194514000
_diffrn_orient_matrix_UB_31      0.0079129000
_diffrn_orient_matrix_UB_32      -0.0735618000
_diffrn_orient_matrix_UB_33      0.0105714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2330
_reflns_number_total             2603
_reflns_odcompleteness_completeness 73.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.51
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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         0.268
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.047
_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)+(0.0298P)²+0.8003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0735
_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 Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C11(H11), C2(H2), C13(H13), C10(H10), C1(H1), C9(H9), C7(H7),
 C16(H16), C15(H15), C8(H8), C14(H14)
;
_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 0.37371(4) 0.46279(4) 0.62765(2) 0.01956(12) Uani 1 1 d . . . . .
S1 S 0.29367(5) 0.29796(5) 0.56752(3) 0.02960(13) Uani 1 1 d . . . . .
C12 C 0.35127(16) 0.45091(16) 0.73277(9) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.28706(16) 0.63084(16) 0.59788(9) 0.0204(3) Uani 1 1 d . . . . .
C17 C 0.27539(16) 0.33673(17) 0.76208(10) 0.0239(3) Uani 1 1 d . . . . .
H17 H 0.241763 0.261350 0.727908 0.029 Uiso 1 1 calc R . . . .
C11 C 0.14677(16) 0.62871(18) 0.56619(9) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.099798 0.539392 0.556386 0.030 Uiso 1 1 calc R . . . .
C2 C 0.66218(17) 0.44646(17) 0.66735(10) 0.0246(4) Uani 1 1 d . . . . .
H2 H 0.636699 0.411020 0.716845 0.030 Uiso 1 1 calc R . . . .
C13 C 0.40159(17) 0.56016(17) 0.78408(9) 0.0255(4) Uani 1 1 d . . . . .
H13 H 0.454800 0.637627 0.764659 0.031 Uiso 1 1 calc R . . . .
C3 C 0.81424(17) 0.45067(18) 0.65321(11) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.837828 0.488629 0.600648 0.035 Uiso 1 1 calc R . . . .
C10 C 0.07542(18) 0.7568(2) 0.54889(10) 0.0306(4) Uani 1 1 d . . . . .
H10 H -0.020041 0.755030 0.526966 0.037 Uiso 1 1 calc R . . . .
C1 C 0.55836(16) 0.48858(17) 0.61597(9) 0.0234(3) Uani 1 1 d . . . . .
H1 H 0.584095 0.535943 0.569533 0.028 Uiso 1 1 calc R . . . .
C9 C 0.14319(19) 0.88668(19) 0.56354(10) 0.0325(4) Uani 1 1 d . . . . .
H9 H 0.093408 0.974224 0.552998 0.039 Uiso 1 1 calc R . . . .
C7 C 0.35561(18) 0.76205(18) 0.61050(10) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.452067 0.764276 0.630762 0.034 Uiso 1 1 calc R . . . .
C16 C 0.24895(18) 0.33326(19) 0.84142(10) 0.0309(4) Uani 1 1 d . . . . .
H16 H 0.197351 0.255163 0.861417 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2971(2) 0.44234(19) 0.89128(10) 0.0327(4) Uani 1 1 d . . . . .
H15 H 0.277339 0.439808 0.945307 0.039 Uiso 1 1 calc R . . . .
C8 C 0.2837(2) 0.88980(19) 0.59360(11) 0.0336(4) Uani 1 1 d . . . . .
H8 H 0.330632 0.979342 0.602622 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3743(2) 0.55594(18) 0.86293(10) 0.0313(4) Uani 1 1 d . . . . .
H14 H 0.408183 0.630527 0.897571 0.038 Uiso 1 1 calc R . . . .
C4 C 0.92296(19) 0.4796(2) 0.72102(12) 0.0379(4) Uani 1 1 d . . . . .
H4A H 1.008032 0.536413 0.709918 0.046 Uiso 1 1 calc R . . . .
H4B H 0.887756 0.495852 0.773808 0.046 Uiso 1 1 calc R . . . .
C5 C 0.9100(2) 0.3327(2) 0.68758(15) 0.0505(6) Uani 1 1 d . . . . .
H5A H 0.866700 0.257677 0.719571 0.061 Uiso 1 1 calc R . . . .
H5B H 0.986973 0.298237 0.655683 0.061 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
P1 S1 1.9624(6) . ?
P1 C12 1.8171(16) . ?
P1 C6 1.8176(16) . ?
P1 C1 1.7833(16) . ?
C12 C17 1.392(2) . ?
C12 C13 1.399(2) . ?
C6 C11 1.393(2) . ?
C6 C7 1.390(2) . ?
C17 C16 1.389(2) . ?
C11 C10 1.389(2) . ?
C2 C3 1.472(2) . ?
C2 C1 1.324(2) . ?
C13 C14 1.383(2) . ?
C3 C4 1.511(2) . ?
C3 C5 1.511(3) . ?
C10 C9 1.380(3) . ?
C9 C8 1.386(3) . ?
C7 C8 1.387(2) . ?
C16 C15 1.377(3) . ?
C15 C14 1.388(2) . ?
C4 C5 1.480(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 P1 S1 113.40(5) . . ?
C12 P1 C6 104.14(7) . . ?
C6 P1 S1 112.14(5) . . ?
C1 P1 S1 112.94(6) . . ?
C1 P1 C12 107.48(7) . . ?
C1 P1 C6 106.09(7) . . ?
C17 C12 P1 119.80(12) . . ?
C17 C12 C13 119.37(15) . . ?
C13 C12 P1 120.70(12) . . ?
C11 C6 P1 119.44(12) . . ?
C7 C6 P1 121.04(12) . . ?
C7 C6 C11 119.41(15) . . ?
C16 C17 C12 119.84(15) . . ?
C10 C11 C6 120.17(15) . . ?
C1 C2 C3 124.64(16) . . ?
C14 C13 C12 120.33(15) . . ?
C2 C3 C4 119.79(16) . . ?
C2 C3 C5 118.71(16) . . ?
C5 C3 C4 58.63(13) . . ?
C9 C10 C11 120.00(15) . . ?
C2 C1 P1 124.72(13) . . ?
C10 C9 C8 120.21(16) . . ?
C8 C7 C6 120.22(15) . . ?
C15 C16 C17 120.40(16) . . ?
C16 C15 C14 120.29(16) . . ?
C9 C8 C7 119.95(16) . . ?
C13 C14 C15 119.75(16) . . ?
C5 C4 C3 60.67(13) . . ?
C4 C5 C3 60.70(12) . . ?

_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 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# 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_etho
_database_code_depnum_ccdc_archive 'CCDC 2062560'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H21 O P S)'
_chemical_formula_sum            'C44 H42 O2 P2 S2'
_chemical_formula_weight         728.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOPS
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                   9.5625(6)
_cell_length_b                   11.2770(6)
_cell_length_c                   19.3935(11)
_cell_angle_alpha                102.271(5)
_cell_angle_beta                 100.184(5)
_cell_angle_gamma                98.545(5)
_cell_volume                     1973.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7062
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.0900
_cell_measurement_theta_min      2.2020
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_unetI/netI     0.1423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00   9.50   0.50    8.00    --  -20.00 -72.00 108.00  239
  2  ω    -92.50  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  223
  3  ω   -108.50  -7.00   0.50    8.00    --  -20.00   0.00 -36.00  203
  4  ω    -43.50  10.00   0.50    8.00    --  -20.00 -72.00-180.00  107
  5  ω    -59.00 -28.50   0.50    8.00    --  -20.00  72.00 -36.00   61
  6  ω     -9.00  21.50   0.50    8.00    --  -20.00  72.00  36.00   61
  7  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  8  ω    -87.00  19.00   0.50    8.00    --  -20.00 -72.00-108.00  212
  9  ω    -73.00   5.00   0.50    8.00    --  -20.00 -72.00  36.00  156
 10  ω    -58.50  -6.00   0.50    8.00    --  -20.00  72.00-180.00  105
 11  ω    -59.00 -28.50   0.50    8.00    --  -20.00  72.00-108.00   61
 12  ω    -18.00  12.50   0.50    8.00    --  -20.00   0.00  36.00   61
 13  ω   -110.00 -16.00   0.50    8.00    --  -20.00   0.00-180.00  188
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0589319000
_diffrn_orient_matrix_UB_12      -0.0125018000
_diffrn_orient_matrix_UB_13      0.0233564000
_diffrn_orient_matrix_UB_21      -0.0323180000
_diffrn_orient_matrix_UB_22      -0.0637268000
_diffrn_orient_matrix_UB_23      -0.0100629000
_diffrn_orient_matrix_UB_31      0.0371921000
_diffrn_orient_matrix_UB_32      -0.0093360000
_diffrn_orient_matrix_UB_33      -0.0286794000
_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                3786
_reflns_number_total             6950
_reflns_odcompleteness_completeness 91.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.095
_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     453
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.049
_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)+(0.0812P)²+0.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2238
_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:
 C9A(H9AA,H9AB), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5A(H5A), C1A(H1A), C1(H1), C22A(H22A), C5(H5), C7A(H7A), C12(H12),
 C18A(H18A), C4(H4), C2A(H2A), C4A(H4A), C8A(H8A), C16(H16), C22(H22),
 C21A(H21A), C18(H18), C12A(H12A), C14(H14), C16A(H16A), C7(H7), C13(H13),
 C20A(H20A), C8(H8), C13A(H13A), C19A(H19A), C15A(H15A), C19(H19), C15(H15),
 C14A(H14A), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C10(H10D,H10E,H10F), C10A(H10A,H10B,H10C)
;
_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
P1A P 0.43931(15) -0.00327(13) 0.19768(7) 0.0314(4) Uani 1 1 d . . . . .
P1 P 0.89158(15) 0.71482(13) 0.19319(8) 0.0337(4) Uani 1 1 d . . . . .
S1A S 0.28644(15) 0.09161(14) 0.21065(7) 0.0399(4) Uani 1 1 d . . . . .
S1 S 0.71328(16) 0.63058(14) 0.21234(8) 0.0443(4) Uani 1 1 d . . . . .
O1 O 1.0829(4) 1.3547(3) 0.52058(18) 0.0413(10) Uani 1 1 d . . . . .
O1A O 0.5449(4) -0.3183(4) 0.54561(19) 0.0465(10) Uani 1 1 d . . . . .
C17 C 1.0318(6) 0.6230(5) 0.1901(3) 0.0340(13) Uani 1 1 d . . . . .
C6 C 1.0391(6) 1.2417(5) 0.4734(3) 0.0369(14) Uani 1 1 d . . . . .
C24 C 0.4559(6) -0.1376(5) 0.3814(3) 0.0317(13) Uani 1 1 d . . . . .
C11A C 0.6083(5) 0.0903(5) 0.1947(2) 0.0282(12) Uani 1 1 d . . . . .
C2 C 0.9198(6) 0.8985(5) 0.3152(3) 0.0330(13) Uani 1 1 d . . . . .
H2 H 0.8423 0.8430 0.3228 0.040 Uiso 1 1 calc R . . . .
C5A C 0.5846(6) -0.2720(5) 0.4385(3) 0.0358(13) Uani 1 1 d . . . . .
H5A H 0.6554 -0.3229 0.4391 0.043 Uiso 1 1 calc R . . . .
C1A C 0.4876(5) -0.0805(5) 0.2669(3) 0.0335(13) Uani 1 1 d . . . . .
H1A H 0.5621 -0.1273 0.2634 0.040 Uiso 1 1 calc R . . . .
C3 C 0.9643(6) 1.0174(5) 0.3688(3) 0.0347(13) Uani 1 1 d . . . . .
C17A C 0.3948(5) -0.1230(5) 0.1145(3) 0.0301(12) Uani 1 1 d . . . . .
C1 C 0.9721(6) 0.8564(5) 0.2572(3) 0.0341(13) Uani 1 1 d . . . . .
H1 H 1.0563 0.9044 0.2500 0.041 Uiso 1 1 calc R . . . .
C22A C 0.3680(6) -0.2474(5) 0.1122(3) 0.0348(13) Uani 1 1 d . . . . .
H22A H 0.3753 -0.2737 0.1558 0.042 Uiso 1 1 calc R . . . .
C5 C 1.1087(6) 1.2236(5) 0.4157(3) 0.0382(14) Uani 1 1 d . . . . .
H5 H 1.1817 1.2872 0.4117 0.046 Uiso 1 1 calc R . . . .
C7A C 0.4110(6) -0.1783(5) 0.4941(3) 0.0414(15) Uani 1 1 d . . . . .
H7A H 0.3599 -0.1659 0.5320 0.050 Uiso 1 1 calc R . . . .
C12 C 0.9863(6) 0.8164(5) 0.0862(3) 0.0358(13) Uani 1 1 d . . . . .
H12 H 1.0804 0.8320 0.1161 0.043 Uiso 1 1 calc R . . . .
C18A C 0.3805(6) -0.0858(5) 0.0494(3) 0.0355(13) Uani 1 1 d . . . . .
H18A H 0.3972 -0.0003 0.0503 0.043 Uiso 1 1 calc R . . . .
C4 C 1.0709(6) 1.1131(5) 0.3650(3) 0.0362(14) Uani 1 1 d . . . . .
H4 H 1.1188 1.1012 0.3258 0.043 Uiso 1 1 calc R . . . .
C2A C 0.4252(5) -0.0763(5) 0.3233(3) 0.0324(13) Uani 1 1 d . . . . .
H2A H 0.3522 -0.0278 0.3257 0.039 Uiso 1 1 calc R . . . .
C11 C 0.8674(6) 0.7555(5) 0.1072(3) 0.0331(13) Uani 1 1 d . . . . .
C4A C 0.5565(6) -0.2158(5) 0.3827(3) 0.0356(13) Uani 1 1 d . . . . .
H4A H 0.6061 -0.2303 0.3443 0.043 Uiso 1 1 calc R . . . .
C8A C 0.3861(6) -0.1199(5) 0.4391(3) 0.0428(15) Uani 1 1 d . . . . .
H8A H 0.3191 -0.0656 0.4403 0.051 Uiso 1 1 calc R . . . .
C6A C 0.5105(6) -0.2550(5) 0.4940(3) 0.0341(13) Uani 1 1 d . . . . .
C16 C 0.7316(6) 0.7304(5) 0.0610(3) 0.0392(14) Uani 1 1 d . . . . .
H16 H 0.6503 0.6875 0.0735 0.047 Uiso 1 1 calc R . . . .
C22 C 1.1443(6) 0.6379(5) 0.2492(3) 0.0436(15) Uani 1 1 d . . . . .
H22 H 1.1512 0.7002 0.2919 0.052 Uiso 1 1 calc R . . . .
C21A C 0.3304(6) -0.3349(5) 0.0458(3) 0.0417(15) Uani 1 1 d . . . . .
H21A H 0.3131 -0.4206 0.0446 0.050 Uiso 1 1 calc R . . . .
C18 C 1.0246(6) 0.5309(5) 0.1283(3) 0.0411(14) Uani 1 1 d . . . . .
H18 H 0.9488 0.5194 0.0872 0.049 Uiso 1 1 calc R . . . .
C12A C 0.7263(6) 0.0345(5) 0.1836(3) 0.0347(13) Uani 1 1 d . . . . .
H12A H 0.7156 -0.0527 0.1756 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8320(7) 0.8305(5) -0.0222(3) 0.0446(15) Uani 1 1 d . . . . .
H14 H 0.8198 0.8577 -0.0656 0.054 Uiso 1 1 calc R . . . .
C16A C 0.6248(6) 0.2173(5) 0.2062(3) 0.0381(14) Uani 1 1 d . . . . .
H16A H 0.5455 0.2562 0.2140 0.046 Uiso 1 1 calc R . . . .
C7 C 0.9361(6) 1.1481(5) 0.4790(3) 0.0414(15) Uani 1 1 d . . . . .
H7 H 0.8906 1.1590 0.5191 0.050 Uiso 1 1 calc R . . . .
C13 C 0.9672(6) 0.8533(5) 0.0227(3) 0.0416(14) Uani 1 1 d . . . . .
H13 H 1.0483 0.8951 0.0094 0.050 Uiso 1 1 calc R . . . .
C20A C 0.3181(6) -0.2980(5) -0.0176(3) 0.0434(15) Uani 1 1 d . . . . .
H20A H 0.2930 -0.3578 -0.0626 0.052 Uiso 1 1 calc R . . . .
C8 C 0.8981(6) 1.0383(5) 0.4268(3) 0.0441(15) Uani 1 1 d . . . . .
H8 H 0.8245 0.9752 0.4309 0.053 Uiso 1 1 calc R . . . .
C13A C 0.8580(6) 0.1043(5) 0.1841(3) 0.0409(14) Uani 1 1 d . . . . .
H13A H 0.9372 0.0654 0.1762 0.049 Uiso 1 1 calc R . . . .
C19A C 0.3426(6) -0.1725(5) -0.0156(3) 0.0390(14) Uani 1 1 d . . . . .
H19A H 0.3330 -0.1467 -0.0594 0.047 Uiso 1 1 calc R . . . .
C15A C 0.7571(6) 0.2886(5) 0.2063(3) 0.0400(14) Uani 1 1 d . . . . .
H15A H 0.7677 0.3757 0.2132 0.048 Uiso 1 1 calc R . . . .
C19 C 1.1260(7) 0.4564(5) 0.1263(4) 0.0482(16) Uani 1 1 d . . . . .
H19 H 1.1199 0.3941 0.0837 0.058 Uiso 1 1 calc R . . . .
C9A C 0.4600(7) -0.3188(6) 0.5997(3) 0.0502(16) Uani 1 1 d . . . . .
H9AA H 0.3569 -0.3542 0.5772 0.060 Uiso 1 1 calc R . . . .
H9AB H 0.4676 -0.2337 0.6290 0.060 Uiso 1 1 calc R . . . .
C9 C 1.0091(7) 1.3816(6) 0.5794(3) 0.0512(17) Uani 1 1 d . . . . .
H9A H 1.0211 1.3225 0.6102 0.061 Uiso 1 1 calc R . . . .
H9B H 0.9043 1.3747 0.5603 0.061 Uiso 1 1 calc R . . . .
C15 C 0.7145(7) 0.7680(6) -0.0035(3) 0.0490(16) Uani 1 1 d . . . . .
H15 H 0.6216 0.7505 -0.0348 0.059 Uiso 1 1 calc R . . . .
C14A C 0.8737(7) 0.2309(5) 0.1962(3) 0.0440(15) Uani 1 1 d . . . . .
H14A H 0.9649 0.2794 0.1976 0.053 Uiso 1 1 calc R . . . .
C20 C 1.2369(7) 0.4716(6) 0.1858(4) 0.0511(17) Uani 1 1 d . . . . .
H20 H 1.3058 0.4190 0.1843 0.061 Uiso 1 1 calc R . . . .
C10 C 1.0748(7) 1.5102(6) 0.6223(3) 0.0558(18) Uani 1 1 d . . . . .
H10D H 1.0714 1.5667 0.5902 0.084 Uiso 1 1 calc GR . . . .
H10E H 1.1758 1.5138 0.6452 0.084 Uiso 1 1 calc GR . . . .
H10F H 1.0206 1.5349 0.6596 0.084 Uiso 1 1 calc GR . . . .
C21 C 1.2472(6) 0.5624(6) 0.2467(4) 0.0524(17) Uani 1 1 d . . . . .
H21 H 1.3245 0.5741 0.2872 0.063 Uiso 1 1 calc R . . . .
C10A C 0.5233(7) -0.3987(5) 0.6463(3) 0.0525(17) Uani 1 1 d . . . . .
H10A H 0.5277 -0.4784 0.6154 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.4621 -0.4123 0.6804 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.6212 -0.3568 0.6730 0.079 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
P1A S1A 1.9559(19) . ?
P1A C11A 1.812(5) . ?
P1A C1A 1.782(5) . ?
P1A C17A 1.808(5) . ?
P1 S1 1.9596(19) . ?
P1 C17 1.813(5) . ?
P1 C1 1.771(5) . ?
P1 C11 1.807(5) . ?
O1 C6 1.359(6) . ?
O1 C9 1.447(6) . ?
O1A C6A 1.370(6) . ?
O1A C9A 1.437(6) . ?
C17 C22 1.389(7) . ?
C17 C18 1.393(7) . ?
C6 C5 1.394(7) . ?
C6 C7 1.370(7) . ?
C24 C2A 1.453(7) . ?
C24 C4A 1.399(7) . ?
C24 C8A 1.394(7) . ?
C11A C12A 1.398(7) . ?
C11A C16A 1.382(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.463(7) . ?
C2 C1 1.335(6) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.373(7) . ?
C5A C6A 1.386(7) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.330(6) . ?
C3 C4 1.394(7) . ?
C3 C8 1.381(7) . ?
C17A C22A 1.378(7) . ?
C17A C18A 1.403(6) . ?
C1 H1 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.397(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.367(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.373(7) . ?
C7A C6A 1.377(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.408(7) . ?
C12 C13 1.372(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.373(7) . ?
C4 H4 0.9500 . ?
C2A H2A 0.9500 . ?
C11 C16 1.393(7) . ?
C4A H4A 0.9500 . ?
C8A H8A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.395(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(7) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.370(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(8) . ?
C14 C15 1.380(8) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.394(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(7) . ?
C13 H13 0.9500 . ?
C20A H20A 0.9500 . ?
C20A C19A 1.391(7) . ?
C8 H8 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.377(7) . ?
C19A H19A 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.395(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.519(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.491(8) . ?
C15 H15 0.9500 . ?
C14A H14A 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.367(8) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C21 H21 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 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
C11A P1A S1A 113.37(18) . . ?
C1A P1A S1A 114.86(17) . . ?
C1A P1A C11A 104.5(2) . . ?
C1A P1A C17A 104.9(2) . . ?
C17A P1A S1A 113.54(17) . . ?
C17A P1A C11A 104.6(2) . . ?
C17 P1 S1 113.80(17) . . ?
C1 P1 S1 113.90(18) . . ?
C1 P1 C17 106.0(2) . . ?
C1 P1 C11 104.3(2) . . ?
C11 P1 S1 113.95(19) . . ?
C11 P1 C17 103.8(2) . . ?
C6 O1 C9 117.6(4) . . ?
C6A O1A C9A 118.6(4) . . ?
C22 C17 P1 121.8(4) . . ?
C22 C17 C18 118.3(5) . . ?
C18 C17 P1 119.9(4) . . ?
O1 C6 C5 115.1(5) . . ?
O1 C6 C7 125.4(5) . . ?
C7 C6 C5 119.5(5) . . ?
C4A C24 C2A 122.1(5) . . ?
C8A C24 C2A 120.9(5) . . ?
C8A C24 C4A 117.0(5) . . ?
C12A C11A P1A 119.8(4) . . ?
C16A C11A P1A 121.0(4) . . ?
C16A C11A C12A 119.1(5) . . ?
C3 C2 H2 115.2 . . ?
C1 C2 H2 115.2 . . ?
C1 C2 C3 129.5(5) . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.4(5) . . ?
C6A C5A H5A 119.8 . . ?
P1A C1A H1A 118.2 . . ?
C2A C1A P1A 123.6(4) . . ?
C2A C1A H1A 118.2 . . ?
C4 C3 C2 123.8(5) . . ?
C8 C3 C2 119.2(5) . . ?
C8 C3 C4 117.0(5) . . ?
C22A C17A P1A 123.2(4) . . ?
C22A C17A C18A 119.1(5) . . ?
C18A C17A P1A 117.6(4) . . ?
P1 C1 H1 118.6 . . ?
C2 C1 P1 122.9(4) . . ?
C2 C1 H1 118.6 . . ?
C17A C22A H22A 119.9 . . ?
C17A C22A C21A 120.2(5) . . ?
C21A C22A H22A 119.9 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
C8A C7A H7A 120.2 . . ?
C8A C7A C6A 119.7(5) . . ?
C6A C7A H7A 120.2 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A C17A 120.3(5) . . ?
C19A C18A H18A 119.9 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C24 C2A H2A 116.3 . . ?
C1A C2A C24 127.3(5) . . ?
C1A C2A H2A 116.3 . . ?
C12 C11 P1 120.2(4) . . ?
C16 C11 P1 121.4(4) . . ?
C16 C11 C12 118.4(5) . . ?
C24 C4A H4A 119.4 . . ?
C5A C4A C24 121.1(5) . . ?
C5A C4A H4A 119.4 . . ?
C24 C8A H8A 118.9 . . ?
C7A C8A C24 122.2(5) . . ?
C7A C8A H8A 118.9 . . ?
O1A C6A C5A 115.1(5) . . ?
O1A C6A C7A 125.3(5) . . ?
C7A C6A C5A 119.6(5) . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C22 H22 119.6 . . ?
C17 C22 C21 120.7(5) . . ?
C21 C22 H22 119.6 . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A C22A 120.4(5) . . ?
C20A C21A H21A 119.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A C11A 120.9(5) . . ?
C13A C12A H12A 119.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C11A C16A H16A 119.8 . . ?
C11A C16A C15A 120.4(5) . . ?
C15A C16A H16A 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(5) . . ?
C8 C7 H7 119.9 . . ?
C12 C13 C14 121.0(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C21A C20A H20A 120.2 . . ?
C21A C20A C19A 119.6(5) . . ?
C19A C20A H20A 120.2 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.7(5) . . ?
C7 C8 H8 119.1 . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A C12A 119.5(5) . . ?
C14A C13A H13A 120.2 . . ?
C18A C19A C20A 120.3(5) . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A H19A 119.8 . . ?
C16A C15A H15A 120.3 . . ?
C16A C15A C14A 119.4(5) . . ?
C14A C15A H15A 120.3 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
O1A C9A H9AA 110.7 . . ?
O1A C9A H9AB 110.7 . . ?
O1A C9A C10A 105.2(5) . . ?
H9AA C9A H9AB 108.8 . . ?
C10A C9A H9AA 110.7 . . ?
C10A C9A H9AB 110.7 . . ?
O1 C9 H9A 110.3 . . ?
O1 C9 H9B 110.3 . . ?
O1 C9 C10 107.2(5) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C13A C14A C15A 120.6(5) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 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
P1A C11A C12A C13A -177.2(4) . . . . ?
P1A C11A C16A C15A 177.7(4) . . . . ?
P1A C1A C2A C24 179.0(4) . . . . ?
P1A C17A C22A C21A 178.3(4) . . . . ?
P1A C17A C18A C19A -178.0(4) . . . . ?
P1 C17 C22 C21 177.1(4) . . . . ?
P1 C17 C18 C19 -176.8(4) . . . . ?
P1 C11 C16 C15 176.9(4) . . . . ?
S1A P1A C11A C12A -178.2(3) . . . . ?
S1A P1A C11A C16A 4.5(5) . . . . ?
S1A P1A C1A C2A 0.6(6) . . . . ?
S1A P1A C17A C22A -110.6(4) . . . . ?
S1A P1A C17A C18A 66.3(4) . . . . ?
S1 P1 C17 C22 -98.2(4) . . . . ?
S1 P1 C17 C18 78.9(4) . . . . ?
S1 P1 C1 C2 3.2(5) . . . . ?
S1 P1 C11 C12 -179.9(3) . . . . ?
S1 P1 C11 C16 1.5(5) . . . . ?
O1 C6 C5 C4 -179.3(5) . . . . ?
O1 C6 C7 C8 178.5(5) . . . . ?
C17 P1 C1 C2 -122.7(5) . . . . ?
C17 P1 C11 C12 -55.6(5) . . . . ?
C17 P1 C11 C16 125.8(4) . . . . ?
C17 C22 C21 C20 -0.8(9) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C6 O1 C9 C10 -179.2(5) . . . . ?
C6 C5 C4 C3 0.1(8) . . . . ?
C6 C7 C8 C3 1.8(9) . . . . ?
C11A P1A C1A C2A 125.4(5) . . . . ?
C11A P1A C17A C22A 125.2(4) . . . . ?
C11A P1A C17A C18A -57.8(4) . . . . ?
C11A C12A C13A C14A 0.4(8) . . . . ?
C11A C16A C15A C14A -1.3(8) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C2 C3 C8 C7 179.7(5) . . . . ?
C1A P1A C11A C12A 56.0(4) . . . . ?
C1A P1A C11A C16A -121.2(4) . . . . ?
C1A P1A C17A C22A 15.6(5) . . . . ?
C1A P1A C17A C18A -167.5(4) . . . . ?
C3 C2 C1 P1 -173.4(4) . . . . ?
C17A P1A C11A C12A -54.0(4) . . . . ?
C17A P1A C11A C16A 128.7(4) . . . . ?
C17A P1A C1A C2A -124.8(5) . . . . ?
C17A C22A C21A C20A -0.7(8) . . . . ?
C17A C18A C19A C20A -0.1(8) . . . . ?
C1 P1 C17 C22 27.8(5) . . . . ?
C1 P1 C17 C18 -155.2(4) . . . . ?
C1 P1 C11 C12 55.2(4) . . . . ?
C1 P1 C11 C16 -123.3(4) . . . . ?
C1 C2 C3 C4 3.3(9) . . . . ?
C1 C2 C3 C8 -176.9(6) . . . . ?
C22A C17A C18A C19A -1.0(7) . . . . ?
C22A C21A C20A C19A -0.4(8) . . . . ?
C5 C6 C7 C8 -2.1(9) . . . . ?
C12 C11 C16 C15 -1.6(7) . . . . ?
C18A C17A C22A C21A 1.3(7) . . . . ?
C4 C3 C8 C7 -0.5(8) . . . . ?
C2A C24 C4A C5A 179.5(5) . . . . ?
C2A C24 C8A C7A 178.8(5) . . . . ?
C11 P1 C17 C22 137.4(4) . . . . ?
C11 P1 C17 C18 -45.6(5) . . . . ?
C11 P1 C1 C2 128.0(5) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C11 C16 C15 C14 0.0(8) . . . . ?
C4A C24 C2A C1A -2.7(9) . . . . ?
C4A C24 C8A C7A -1.6(8) . . . . ?
C4A C5A C6A O1A 178.3(5) . . . . ?
C4A C5A C6A C7A -1.9(8) . . . . ?
C8A C24 C2A C1A 176.9(5) . . . . ?
C8A C24 C4A C5A -0.1(8) . . . . ?
C8A C7A C6A O1A 180.0(5) . . . . ?
C8A C7A C6A C5A 0.2(9) . . . . ?
C6A O1A C9A C10A 178.6(5) . . . . ?
C6A C5A C4A C24 1.8(8) . . . . ?
C6A C7A C8A C24 1.6(9) . . . . ?
C22 C17 C18 C19 0.3(8) . . . . ?
C21A C20A C19A C18A 0.8(8) . . . . ?
C18 C17 C22 C21 0.0(8) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C12A C11A C16A C15A 0.4(7) . . . . ?
C12A C13A C14A C15A -1.4(8) . . . . ?
C16A C11A C12A C13A 0.1(7) . . . . ?
C16A C15A C14A C13A 1.8(8) . . . . ?
C7 C6 C5 C4 1.2(8) . . . . ?
C13 C12 C11 P1 -176.6(4) . . . . ?
C13 C12 C11 C16 2.0(7) . . . . ?
C13 C14 C15 C16 1.4(8) . . . . ?
C8 C3 C4 C5 -0.4(8) . . . . ?
C19 C20 C21 C22 1.3(9) . . . . ?
C9A O1A C6A C5A -172.0(5) . . . . ?
C9A O1A C6A C7A 8.2(8) . . . . ?
C9 O1 C6 C5 176.7(5) . . . . ?
C9 O1 C6 C7 -3.9(8) . . . . ?
C15 C14 C13 C12 -1.0(8) . . . . ?

_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 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.489
####################################################################### 
# 
# 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_co0
_database_code_depnum_ccdc_archive 'CCDC 2062557'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H80 Co2 N3 P5'
_chemical_formula_sum            'C52 H80 Co2 N3 P5'
_chemical_formula_weight         1019.90
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.1731(4)
_cell_length_b                   13.6450(3)
_cell_length_c                   27.4359(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.096(2)
_cell_angle_gamma                90
_cell_volume                     5623.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13624
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.3500
_cell_measurement_theta_min      2.0770
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            138759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.874
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -48.64 168.86   0.75    6.00  24.14  -1.51 -59.25    --   290
  2  ω    -92.48  23.77   0.75    6.00    --   -1.51 -59.25-123.92  155
  3  ω    -92.48  23.77   0.75    6.00    --   -1.51 -59.25 -51.92  155
  4  φ    -10.27 349.73   0.75    6.00  89.34  -1.51  31.50    --   480
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8197
_reflns_number_total             9879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+3.2312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C18(H18), C31(H31), C22(H22), C16(H16), C33(H33),
 C24(H24), C17(H17), C6(H6), C5(H5), C2(H2), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C46(H46A,
 H46B,H46C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C41(H41A,H41B,H41C),
 C52(H52A,H52B,H52C), C45(H45A,H45B,H45C), C51(H51A,H51B,H51C), C49(H49A,H49B,
 H49C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C44(H44A,
 H44B,H44C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_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
Co1 Co 0.68008(2) 0.59106(2) 0.35408(2) 0.01815(9) Uani 1 1 d . . . . .
Co2 Co 0.81449(2) 0.23489(2) 0.36047(2) 0.02127(9) Uani 1 1 d . . . . .
P1 P 0.53711(4) 0.54463(5) 0.34463(2) 0.02418(15) Uani 1 1 d . . . . .
P2 P 0.66218(5) 0.75345(5) 0.35434(2) 0.02441(15) Uani 1 1 d . . . . .
P3 P 0.93080(5) 0.32972(5) 0.37131(3) 0.02850(16) Uani 1 1 d . . . . .
P4 P 0.84110(5) 0.13545(5) 0.42321(3) 0.02820(16) Uani 1 1 d . . . . .
P5 P 0.84048(5) 0.14246(5) 0.29917(3) 0.03059(17) Uani 1 1 d . . . . .
N3 N 0.71884(13) 0.57652(14) 0.28773(7) 0.0205(4) Uani 1 1 d . . . . .
N1 N 0.70792(13) 0.45864(14) 0.35474(7) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.72343(13) 0.57078(14) 0.42572(7) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.72148(15) 0.48046(17) 0.27390(8) 0.0195(5) Uani 1 1 d . . . . .
C19 C 0.81313(17) 0.47481(18) 0.20427(9) 0.0240(5) Uani 1 1 d . . . . .
H19 H 0.856538 0.514786 0.223101 0.029 Uiso 1 1 calc R U . . .
C14 C 0.73605(17) 0.44928(17) 0.22354(9) 0.0213(5) Uani 1 1 d . . . . .
C8 C 0.71553(15) 0.40873(17) 0.39830(8) 0.0190(5) Uani 1 1 d . . . . .
C29 C 0.72942(17) 0.65079(17) 0.25197(9) 0.0221(5) Uani 1 1 d . . . . .
C32 C 0.74996(18) 0.80866(18) 0.18732(9) 0.0267(6) Uani 1 1 d . . . . .
C7 C 0.72499(16) 0.47355(17) 0.43817(8) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.71439(15) 0.41211(17) 0.31127(8) 0.0181(5) Uani 1 1 d . . . . .
C15 C 0.67419(18) 0.39004(19) 0.19503(9) 0.0281(6) Uani 1 1 d . . . . .
H15 H 0.621449 0.370881 0.207479 0.034 Uiso 1 1 calc R U . . .
C18 C 0.82748(19) 0.44286(19) 0.15814(10) 0.0314(6) Uani 1 1 d . . . . .
H18 H 0.880415 0.461163 0.145651 0.038 Uiso 1 1 calc R U . . .
C31 C 0.67370(18) 0.75147(18) 0.18194(9) 0.0276(6) Uani 1 1 d . . . . .
H31 H 0.627844 0.765728 0.155605 0.033 Uiso 1 1 calc R U . . .
C20 C 0.74002(17) 0.64311(17) 0.46381(9) 0.0228(5) Uani 1 1 d . . . . .
C9 C 0.71636(16) 0.30178(18) 0.39714(9) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.702498 0.267900 0.427472 0.027 Uiso 1 1 calc R U . . .
C34 C 0.80863(16) 0.70540(18) 0.25695(9) 0.0225(5) Uani 1 1 d . . . . .
C30 C 0.66120(17) 0.67444(18) 0.21320(9) 0.0249(6) Uani 1 1 d . . . . .
C22 C 0.83372(19) 0.77544(18) 0.50013(10) 0.0306(6) Uani 1 1 d . . . . .
H22 H 0.886498 0.813275 0.501105 0.037 Uiso 1 1 calc R U . . .
C21 C 0.81982(17) 0.69716(18) 0.46729(9) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.68713(16) 0.25295(17) 0.35112(9) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.643249 0.197844 0.347309 0.025 Uiso 1 1 calc R U . . .
C11 C 0.71521(16) 0.30556(17) 0.31032(9) 0.0210(5) Uani 1 1 d . . . . .
H11 H 0.700639 0.274315 0.277192 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6885(2) 0.3586(2) 0.14874(10) 0.0361(7) Uani 1 1 d . . . . .
H16 H 0.645133 0.319001 0.129653 0.043 Uiso 1 1 calc R U . . .
C1 C 0.74008(17) 0.43776(17) 0.48994(9) 0.0233(5) Uani 1 1 d . . . . .
C33 C 0.81686(18) 0.78370(18) 0.22520(9) 0.0275(6) Uani 1 1 d . . . . .
H33 H 0.870097 0.821264 0.229639 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6974(2) 0.7424(2) 0.52943(10) 0.0330(7) Uani 1 1 d . . . . .
H24 H 0.656535 0.755750 0.551850 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7652(2) 0.3845(2) 0.13012(10) 0.0364(7) Uani 1 1 d . . . . .
H17 H 0.775114 0.362439 0.098489 0.044 Uiso 1 1 calc R U . . .
C6 C 0.67942(18) 0.37214(18) 0.50619(9) 0.0273(6) Uani 1 1 d . . . . .
H6 H 0.628300 0.352512 0.484309 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7727(2) 0.7998(2) 0.53146(10) 0.0336(7) Uani 1 1 d . . . . .
C37 C 0.7591(2) 0.8949(2) 0.15420(10) 0.0352(7) Uani 1 1 d . . . . .
H37A H 0.752463 0.872741 0.119896 0.053 Uiso 1 1 calc R U . . .
H37B H 0.817966 0.924690 0.163058 0.053 Uiso 1 1 calc R U . . .
H37C H 0.712946 0.943313 0.158078 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6930(2) 0.3354(2) 0.55385(10) 0.0370(7) Uani 1 1 d . . . . .
H5 H 0.651187 0.291040 0.564231 0.044 Uiso 1 1 calc R U . . .
C2 C 0.81420(19) 0.46481(19) 0.52328(9) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.856345 0.509306 0.513269 0.034 Uiso 1 1 calc R U . . .
C35 C 0.88677(17) 0.6790(2) 0.29520(10) 0.0293(6) Uani 1 1 d . . . . .
H35A H 0.864890 0.652257 0.324404 0.044 Uiso 1 1 calc R U . . .
H35B H 0.922374 0.737820 0.304367 0.044 Uiso 1 1 calc R U . . .
H35C H 0.923688 0.629912 0.281628 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8272(2) 0.4276(2) 0.57082(10) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.878126 0.446927 0.592958 0.044 Uiso 1 1 calc R U . . .
C27 C 0.89248(18) 0.6700(2) 0.43768(10) 0.0308(6) Uani 1 1 d . . . . .
H27A H 0.930166 0.619056 0.455071 0.046 Uiso 1 1 calc R U . . .
H27B H 0.928683 0.727925 0.433276 0.046 Uiso 1 1 calc R U . . .
H27C H 0.865907 0.645206 0.405397 0.046 Uiso 1 1 calc R U . . .
C36 C 0.57339(19) 0.6220(2) 0.20680(11) 0.0358(7) Uani 1 1 d . . . . .
H36A H 0.580763 0.556355 0.193439 0.054 Uiso 1 1 calc R U . . .
H36B H 0.530116 0.658947 0.184020 0.054 Uiso 1 1 calc R U . . .
H36C H 0.551954 0.616415 0.238749 0.054 Uiso 1 1 calc R U . . .
C25 C 0.67849(19) 0.66598(19) 0.49604(9) 0.0284(6) Uani 1 1 d . . . . .
C4 C 0.7668(2) 0.3629(2) 0.58631(10) 0.0401(8) Uani 1 1 d . . . . .
H4 H 0.776013 0.337501 0.618876 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7604(2) 0.83251(19) 0.36042(11) 0.0353(7) Uani 1 1 d . . . . .
H43A H 0.797506 0.819501 0.391966 0.053 Uiso 1 1 calc R U . . .
H43B H 0.741657 0.901302 0.359117 0.053 Uiso 1 1 calc R U . . .
H43C H 0.794666 0.819100 0.333436 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5989(2) 0.8119(2) 0.30029(10) 0.0374(7) Uani 1 1 d . . . . .
H42A H 0.633802 0.810329 0.272852 0.056 Uiso 1 1 calc R U . . .
H42B H 0.586169 0.880116 0.308098 0.056 Uiso 1 1 calc R U . . .
H42C H 0.542775 0.776613 0.291005 0.056 Uiso 1 1 calc R U . . .
C48 C 0.9223(2) 0.0344(2) 0.42689(12) 0.0429(8) Uani 1 1 d . . . . .
H48A H 0.901174 -0.015700 0.402433 0.064 Uiso 1 1 calc R U . . .
H48B H 0.928980 0.005540 0.459907 0.064 Uiso 1 1 calc R U . . .
H48C H 0.979886 0.059733 0.420293 0.064 Uiso 1 1 calc R U . . .
C46 C 1.04044(19) 0.2716(2) 0.37778(12) 0.0418(7) Uani 1 1 d . . . . .
H46A H 1.045293 0.223649 0.404635 0.063 Uiso 1 1 calc R U . . .
H46B H 1.086728 0.321604 0.385183 0.063 Uiso 1 1 calc R U . . .
H46C H 1.048055 0.238293 0.346996 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7881(2) 0.8858(2) 0.56643(12) 0.0483(9) Uani 1 1 d . . . . .
H28A H 0.845156 0.916873 0.562954 0.072 Uiso 1 1 calc R U . . .
H28B H 0.789316 0.862715 0.600344 0.072 Uiso 1 1 calc R U . . .
H28C H 0.739942 0.933520 0.558663 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5910(2) 0.6136(2) 0.49396(11) 0.0414(7) Uani 1 1 d . . . . .
H26A H 0.558064 0.618660 0.460660 0.062 Uiso 1 1 calc R U . . .
H26B H 0.556084 0.643514 0.517500 0.062 Uiso 1 1 calc R U . . .
H26C H 0.601675 0.544391 0.502369 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6050(2) 0.8073(2) 0.40253(10) 0.0343(7) Uani 1 1 d . . . . .
H41A H 0.550241 0.770597 0.404819 0.052 Uiso 1 1 calc R U . . .
H41B H 0.590312 0.875792 0.394380 0.052 Uiso 1 1 calc R U . . .
H41C H 0.644052 0.804152 0.434162 0.052 Uiso 1 1 calc R U . . .
C52 C 0.7450(2) 0.0688(2) 0.27137(12) 0.0467(8) Uani 1 1 d . . . . .
H52A H 0.728450 0.022342 0.295747 0.070 Uiso 1 1 calc R U . . .
H52B H 0.761137 0.032783 0.243020 0.070 Uiso 1 1 calc R U . . .
H52C H 0.694514 0.112138 0.260505 0.070 Uiso 1 1 calc R U . . .
C45 C 0.9446(2) 0.4224(2) 0.32480(14) 0.0547(10) Uani 1 1 d . . . . .
H45A H 0.948727 0.390127 0.293281 0.082 Uiso 1 1 calc R U . . .
H45B H 0.999106 0.459840 0.335145 0.082 Uiso 1 1 calc R U . . .
H45C H 0.893297 0.466750 0.321043 0.082 Uiso 1 1 calc R U . . .
C51 C 0.8688(2) 0.2039(2) 0.24393(11) 0.0490(9) Uani 1 1 d . . . . .
H51A H 0.824872 0.255161 0.233718 0.074 Uiso 1 1 calc R U . . .
H51B H 0.868582 0.155878 0.217337 0.074 Uiso 1 1 calc R U . . .
H51C H 0.928098 0.233322 0.251246 0.074 Uiso 1 1 calc R U . . .
C49 C 0.7442(2) 0.0662(2) 0.43755(12) 0.0421(7) Uani 1 1 d . . . . .
H49A H 0.700925 0.111497 0.448529 0.063 Uiso 1 1 calc R U . . .
H49B H 0.763394 0.018795 0.463732 0.063 Uiso 1 1 calc R U . . .
H49C H 0.716724 0.031399 0.408038 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5026(2) 0.4582(3) 0.29524(12) 0.0487(9) Uani 1 1 d . . . . .
H39A H 0.515749 0.485359 0.264003 0.073 Uiso 1 1 calc R U . . .
H39B H 0.438453 0.446162 0.293071 0.073 Uiso 1 1 calc R U . . .
H39C H 0.534868 0.396356 0.302008 0.073 Uiso 1 1 calc R U . . .
C47 C 0.8775(2) 0.1887(2) 0.48471(11) 0.0470(8) Uani 1 1 d . . . . .
H47A H 0.938851 0.212400 0.486421 0.070 Uiso 1 1 calc R U . . .
H47B H 0.874710 0.138402 0.509967 0.070 Uiso 1 1 calc R U . . .
H47C H 0.838369 0.243363 0.490359 0.070 Uiso 1 1 calc R U . . .
C50 C 0.9267(2) 0.0463(3) 0.30351(13) 0.0550(9) Uani 1 1 d . . . . .
H50A H 0.984313 0.074370 0.317187 0.083 Uiso 1 1 calc R U . . .
H50B H 0.930281 0.019903 0.270631 0.083 Uiso 1 1 calc R U . . .
H50C H 0.911159 -0.006442 0.325008 0.083 Uiso 1 1 calc R U . . .
C44 C 0.9469(2) 0.4073(3) 0.42617(14) 0.0555(10) Uani 1 1 d . . . . .
H44A H 0.896097 0.451828 0.425631 0.083 Uiso 1 1 calc R U . . .
H44B H 1.001652 0.445521 0.426616 0.083 Uiso 1 1 calc R U . . .
H44C H 0.951510 0.366038 0.455665 0.083 Uiso 1 1 calc R U . . .
C38 C 0.5038(2) 0.4702(4) 0.39372(12) 0.0740(14) Uani 1 1 d . . . . .
H38A H 0.551273 0.423415 0.405156 0.111 Uiso 1 1 calc R U . . .
H38B H 0.449213 0.434365 0.381393 0.111 Uiso 1 1 calc R U . . .
H38C H 0.492968 0.512509 0.421105 0.111 Uiso 1 1 calc R U . . .
C40 C 0.4436(2) 0.6291(3) 0.33459(19) 0.0779(14) Uani 1 1 d . . . . .
H40A H 0.447924 0.676160 0.361796 0.117 Uiso 1 1 calc R U . . .
H40B H 0.387810 0.592317 0.333025 0.117 Uiso 1 1 calc R U . . .
H40C H 0.444761 0.664253 0.303547 0.117 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
Co1 P1 2.2396(7) . ?
Co1 P2 2.2326(7) . ?
Co1 N3 2.000(2) . ?
Co1 N1 1.8550(19) . ?
Co1 N2 2.002(2) . ?
Co2 P3 2.1747(8) . ?
Co2 P4 2.1843(7) . ?
Co2 P5 2.1822(8) . ?
Co2 C9 2.117(2) . ?
Co2 C10 1.929(2) . ?
Co2 C11 2.123(2) . ?
P1 C39 1.817(3) . ?
P1 C38 1.815(3) . ?
P1 C40 1.818(3) . ?
P2 C43 1.828(3) . ?
P2 C42 1.832(3) . ?
P2 C41 1.834(3) . ?
P3 C46 1.829(3) . ?
P3 C45 1.829(3) . ?
P3 C44 1.828(3) . ?
P4 C48 1.842(3) . ?
P4 C49 1.836(3) . ?
P4 C47 1.849(3) . ?
P5 C52 1.838(3) . ?
P5 C51 1.835(3) . ?
P5 C50 1.844(3) . ?
N3 C13 1.367(3) . ?
N3 C29 1.435(3) . ?
N1 C8 1.366(3) . ?
N1 C12 1.367(3) . ?
N2 C7 1.369(3) . ?
N2 C20 1.434(3) . ?
C13 C14 1.492(3) . ?
C13 C12 1.401(3) . ?
C19 H19 0.9500 . ?
C19 C14 1.394(3) . ?
C19 C18 1.384(3) . ?
C14 C15 1.393(3) . ?
C8 C7 1.398(3) . ?
C8 C9 1.460(3) . ?
C29 C34 1.404(3) . ?
C29 C30 1.413(4) . ?
C32 C31 1.386(4) . ?
C32 C33 1.389(4) . ?
C32 C37 1.505(3) . ?
C7 C1 1.489(3) . ?
C12 C11 1.454(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(4) . ?
C20 C21 1.409(4) . ?
C20 C25 1.408(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.441(3) . ?
C34 C33 1.395(3) . ?
C34 C35 1.512(4) . ?
C30 C36 1.501(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(4) . ?
C22 C23 1.389(4) . ?
C21 C27 1.505(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.444(3) . ?
C11 H11 1.0000 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.396(4) . ?
C33 H33 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(4) . ?
C24 C25 1.391(4) . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.388(4) . ?
C23 C28 1.513(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25 C26 1.502(4) . ?
C4 H4 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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 Co1 P1 99.48(3) . . ?
N3 Co1 P1 105.71(6) . . ?
N3 Co1 P2 98.79(6) . . ?
N3 Co1 N2 141.42(8) . . ?
N1 Co1 P1 86.62(6) . . ?
N1 Co1 P2 173.89(6) . . ?
N1 Co1 N3 79.43(8) . . ?
N1 Co1 N2 79.22(8) . . ?
N2 Co1 P1 104.68(6) . . ?
N2 Co1 P2 99.05(6) . . ?
P3 Co2 P4 101.85(3) . . ?
P3 Co2 P5 102.60(3) . . ?
P5 Co2 P4 102.41(3) . . ?
C9 Co2 P3 106.85(7) . . ?
C9 Co2 P4 87.58(7) . . ?
C9 Co2 P5 146.18(7) . . ?
C9 Co2 C11 68.28(9) . . ?
C10 Co2 P3 136.11(7) . . ?
C10 Co2 P4 104.75(7) . . ?
C10 Co2 P5 104.94(7) . . ?
C10 Co2 C9 41.40(10) . . ?
C10 Co2 C11 41.39(10) . . ?
C11 Co2 P3 107.85(7) . . ?
C11 Co2 P4 145.92(7) . . ?
C11 Co2 P5 87.23(7) . . ?
C39 P1 Co1 116.28(10) . . ?
C39 P1 C40 99.29(18) . . ?
C38 P1 Co1 116.03(12) . . ?
C38 P1 C39 96.24(18) . . ?
C38 P1 C40 100.0(2) . . ?
C40 P1 Co1 124.10(12) . . ?
C43 P2 Co1 119.21(10) . . ?
C43 P2 C42 98.31(14) . . ?
C43 P2 C41 99.20(14) . . ?
C42 P2 Co1 118.67(10) . . ?
C42 P2 C41 99.32(13) . . ?
C41 P2 Co1 118.03(9) . . ?
C46 P3 Co2 117.69(11) . . ?
C46 P3 C45 100.12(15) . . ?
C45 P3 Co2 119.08(11) . . ?
C44 P3 Co2 117.95(11) . . ?
C44 P3 C46 99.04(16) . . ?
C44 P3 C45 99.17(18) . . ?
C48 P4 Co2 123.79(11) . . ?
C48 P4 C47 97.59(15) . . ?
C49 P4 Co2 115.08(11) . . ?
C49 P4 C48 98.77(14) . . ?
C49 P4 C47 98.74(16) . . ?
C47 P4 Co2 118.27(10) . . ?
C52 P5 Co2 114.73(11) . . ?
C52 P5 C50 98.52(16) . . ?
C51 P5 Co2 117.48(11) . . ?
C51 P5 C52 99.75(16) . . ?
C51 P5 C50 97.57(16) . . ?
C50 P5 Co2 124.39(11) . . ?
C13 N3 Co1 111.81(15) . . ?
C13 N3 C29 118.49(19) . . ?
C29 N3 Co1 128.88(15) . . ?
C8 N1 Co1 119.02(15) . . ?
C8 N1 C12 121.6(2) . . ?
C12 N1 Co1 119.22(15) . . ?
C7 N2 Co1 111.75(15) . . ?
C7 N2 C20 119.34(19) . . ?
C20 N2 Co1 128.33(15) . . ?
N3 C13 C14 123.0(2) . . ?
N3 C13 C12 115.3(2) . . ?
C12 C13 C14 121.6(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C14 121.1(2) . . ?
C19 C14 C13 121.5(2) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 C19 117.8(2) . . ?
N1 C8 C7 110.8(2) . . ?
N1 C8 C9 118.6(2) . . ?
C7 C8 C9 130.5(2) . . ?
C34 C29 N3 119.0(2) . . ?
C34 C29 C30 118.6(2) . . ?
C30 C29 N3 122.4(2) . . ?
C31 C32 C33 116.9(2) . . ?
C31 C32 C37 121.5(2) . . ?
C33 C32 C37 121.6(2) . . ?
N2 C7 C8 114.9(2) . . ?
N2 C7 C1 123.4(2) . . ?
C8 C7 C1 121.6(2) . . ?
N1 C12 C13 110.6(2) . . ?
N1 C12 C11 118.8(2) . . ?
C13 C12 C11 130.6(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C32 C31 H31 118.5 . . ?
C32 C31 C30 123.1(2) . . ?
C30 C31 H31 118.5 . . ?
C21 C20 N2 118.1(2) . . ?
C25 C20 N2 123.1(2) . . ?
C25 C20 C21 118.7(2) . . ?
Co2 C9 H9 116.1 . . ?
C8 C9 Co2 116.75(16) . . ?
C8 C9 H9 116.1 . . ?
C10 C9 Co2 62.28(13) . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9 116.1 . . ?
C29 C34 C35 121.2(2) . . ?
C33 C34 C29 119.7(2) . . ?
C33 C34 C35 119.0(2) . . ?
C29 C30 C36 121.6(2) . . ?
C31 C30 C29 119.3(2) . . ?
C31 C30 C36 119.1(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C20 C21 C27 121.5(2) . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 C27 118.8(2) . . ?
Co2 C10 H10 123.9 . . ?
C9 C10 Co2 76.33(14) . . ?
C9 C10 H10 123.9 . . ?
C9 C10 C11 111.2(2) . . ?
C11 C10 Co2 76.53(14) . . ?
C11 C10 H10 123.9 . . ?
Co2 C11 H11 116.2 . . ?
C12 C11 Co2 116.70(16) . . ?
C12 C11 H11 116.2 . . ?
C10 C11 Co2 62.07(13) . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 116.2 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C6 C1 C7 119.6(2) . . ?
C2 C1 C7 122.7(2) . . ?
C2 C1 C6 117.7(2) . . ?
C32 C33 C34 122.3(2) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C23 C24 H24 118.5 . . ?
C23 C24 C25 123.0(3) . . ?
C25 C24 H24 118.5 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C22 C23 C28 121.4(3) . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C28 121.2(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C25 C26 122.1(2) . . ?
C24 C25 C20 119.1(3) . . ?
C24 C25 C26 118.7(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P4 C48 H48A 109.5 . . ?
P4 C48 H48B 109.5 . . ?
P4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P3 C46 H46A 109.5 . . ?
P3 C46 H46B 109.5 . . ?
P3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C41 H41A 109.5 . . ?
P2 C41 H41B 109.5 . . ?
P2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P5 C52 H52A 109.5 . . ?
P5 C52 H52B 109.5 . . ?
P5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P3 C45 H45A 109.5 . . ?
P3 C45 H45B 109.5 . . ?
P3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P5 C51 H51A 109.5 . . ?
P5 C51 H51B 109.5 . . ?
P5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P4 C49 H49A 109.5 . . ?
P4 C49 H49B 109.5 . . ?
P4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P1 C39 H39A 109.5 . . ?
P1 C39 H39B 109.5 . . ?
P1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P4 C47 H47A 109.5 . . ?
P4 C47 H47B 109.5 . . ?
P4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P5 C50 H50A 109.5 . . ?
P5 C50 H50B 109.5 . . ?
P5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P3 C44 H44A 109.5 . . ?
P3 C44 H44B 109.5 . . ?
P3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P1 C38 H38A 109.5 . . ?
P1 C38 H38B 109.5 . . ?
P1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Co1 N3 C13 C14 171.41(18) . . . . ?
Co1 N3 C13 C12 -12.0(3) . . . . ?
Co1 N3 C29 C34 82.6(3) . . . . ?
Co1 N3 C29 C30 -94.2(3) . . . . ?
Co1 N1 C8 C7 -16.7(3) . . . . ?
Co1 N1 C8 C9 165.69(17) . . . . ?
Co1 N1 C12 C13 15.8(3) . . . . ?
Co1 N1 C12 C11 -165.65(17) . . . . ?
Co1 N2 C7 C8 13.2(3) . . . . ?
Co1 N2 C7 C1 -169.77(18) . . . . ?
Co1 N2 C20 C21 -78.6(3) . . . . ?
Co1 N2 C20 C25 98.0(3) . . . . ?
Co2 C9 C10 C11 -69.43(17) . . . . ?
Co2 C10 C11 C12 -106.9(2) . . . . ?
P1 Co1 N1 C8 -86.72(17) . . . . ?
P1 Co1 N1 C12 88.94(17) . . . . ?
N3 Co1 N1 C8 166.61(19) . . . . ?
N3 Co1 N1 C12 -17.73(17) . . . . ?
N3 C13 C14 C19 59.8(3) . . . . ?
N3 C13 C14 C15 -122.8(3) . . . . ?
N3 C13 C12 N1 -1.2(3) . . . . ?
N3 C13 C12 C11 -179.5(2) . . . . ?
N3 C29 C34 C33 -174.2(2) . . . . ?
N3 C29 C34 C35 7.8(3) . . . . ?
N3 C29 C30 C31 175.6(2) . . . . ?
N3 C29 C30 C36 -0.7(4) . . . . ?
N1 C8 C7 N2 0.9(3) . . . . ?
N1 C8 C7 C1 -176.2(2) . . . . ?
N1 C8 C9 Co2 56.0(3) . . . . ?
N1 C8 C9 C10 -15.4(3) . . . . ?
N1 C12 C11 Co2 -55.8(3) . . . . ?
N1 C12 C11 C10 15.3(3) . . . . ?
N2 Co1 N1 C8 18.93(17) . . . . ?
N2 Co1 N1 C12 -165.42(18) . . . . ?
N2 C7 C1 C6 127.1(3) . . . . ?
N2 C7 C1 C2 -54.7(4) . . . . ?
N2 C20 C21 C22 172.8(2) . . . . ?
N2 C20 C21 C27 -9.6(3) . . . . ?
N2 C20 C25 C24 -175.1(2) . . . . ?
N2 C20 C25 C26 1.9(4) . . . . ?
C13 N3 C29 C34 -108.7(3) . . . . ?
C13 N3 C29 C30 74.5(3) . . . . ?
C13 C14 C15 C16 -178.2(2) . . . . ?
C13 C12 C11 Co2 122.4(2) . . . . ?
C13 C12 C11 C10 -166.4(2) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
C19 C18 C17 C16 0.1(4) . . . . ?
C14 C13 C12 N1 175.5(2) . . . . ?
C14 C13 C12 C11 -2.9(4) . . . . ?
C14 C19 C18 C17 -0.1(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C8 N1 C12 C13 -168.7(2) . . . . ?
C8 N1 C12 C11 9.9(3) . . . . ?
C8 C7 C1 C6 -56.1(3) . . . . ?
C8 C7 C1 C2 122.2(3) . . . . ?
C8 C9 C10 Co2 107.0(2) . . . . ?
C8 C9 C10 C11 37.6(3) . . . . ?
C29 N3 C13 C14 0.8(3) . . . . ?
C29 N3 C13 C12 177.5(2) . . . . ?
C29 C34 C33 C32 -1.9(4) . . . . ?
C32 C31 C30 C29 -1.3(4) . . . . ?
C32 C31 C30 C36 175.1(2) . . . . ?
C7 N2 C20 C21 110.9(3) . . . . ?
C7 N2 C20 C25 -72.5(3) . . . . ?
C7 C8 C9 Co2 -121.1(2) . . . . ?
C7 C8 C9 C10 167.5(2) . . . . ?
C7 C1 C6 C5 178.2(2) . . . . ?
C7 C1 C2 C3 -178.1(2) . . . . ?
C12 N1 C8 C7 167.8(2) . . . . ?
C12 N1 C8 C9 -9.9(3) . . . . ?
C12 C13 C14 C19 -116.6(3) . . . . ?
C12 C13 C14 C15 60.8(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C18 C19 C14 C13 177.8(2) . . . . ?
C18 C19 C14 C15 0.4(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C20 N2 C7 C8 -174.8(2) . . . . ?
C20 N2 C7 C1 2.2(3) . . . . ?
C9 C8 C7 N2 178.2(2) . . . . ?
C9 C8 C7 C1 1.1(4) . . . . ?
C9 C10 C11 Co2 69.30(18) . . . . ?
C9 C10 C11 C12 -37.6(3) . . . . ?
C34 C29 C30 C31 -1.1(4) . . . . ?
C34 C29 C30 C36 -177.5(2) . . . . ?
C30 C29 C34 C33 2.7(3) . . . . ?
C30 C29 C34 C35 -175.3(2) . . . . ?
C21 C20 C25 C24 1.5(4) . . . . ?
C21 C20 C25 C26 178.5(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C21 C22 C23 C28 -179.2(3) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C33 C32 C31 C30 2.1(4) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C23 C22 C21 C20 2.9(4) . . . . ?
C23 C22 C21 C27 -174.8(2) . . . . ?
C23 C24 C25 C20 2.3(4) . . . . ?
C23 C24 C25 C26 -174.8(3) . . . . ?
C37 C32 C31 C30 -176.9(2) . . . . ?
C37 C32 C33 C34 178.5(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C35 C34 C33 C32 176.2(2) . . . . ?
C25 C20 C21 C22 -4.0(4) . . . . ?
C25 C20 C21 C27 173.6(2) . . . . ?
C25 C24 C23 C22 -3.4(4) . . . . ?
C25 C24 C23 C28 176.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.037 0.206 0.619 38.1 2.6 ?
2 -0.037 0.294 0.119 38.1 2.6 ?
3 0.037 0.706 0.881 38.1 2.6 ?
4 0.037 0.794 0.381 38.1 2.6 ?
5 0.500 0.500 1.000 246.8 62.2 ?
6 0.500 0.000 0.500 246.8 62.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
