# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2076602'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-10 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 O P'
_chemical_formula_weight         278.27

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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

_cell_length_a                   9.0608(2)
_cell_length_b                   11.0774(2)
_cell_length_c                   28.8009(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2890.75(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3464
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      30.5

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19821
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             3464
_reflns_number_gt                2690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+1.4184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.35953(4) 0.71504(4) 0.61773(2) 0.01169(12) Uani 1 1 d . . . . .
O1 O 0.41406(12) 0.84125(10) 0.61462(4) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.75073(17) 0.45779(17) 0.63852(5) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.831581 0.407537 0.643231 0.025 Uiso 1 1 calc R U . . .
C4 C 0.61025(18) 0.41900(17) 0.65077(6) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.596909 0.342348 0.663260 0.025 Uiso 1 1 calc R U . . .
C5 C 0.48985(17) 0.49454(16) 0.64439(5) 0.0179(4) Uani 1 1 d . . . . .
H5 H 0.395932 0.468516 0.652719 0.021 Uiso 1 1 calc R U . . .
C6 C 0.50915(16) 0.60918(15) 0.62555(5) 0.0129(3) Uani 1 1 d . . . . .
C12 C 0.26050(16) 0.66596(15) 0.56697(5) 0.0130(3) Uani 1 1 d . . . . .
C7 C 0.31012(17) 0.57331(17) 0.53855(5) 0.0204(4) Uani 1 1 d . . . . .
H7 H 0.393262 0.529225 0.546980 0.024 Uiso 1 1 calc R U . . .
C8 C 0.23632(19) 0.54597(18) 0.49755(6) 0.0256(4) Uani 1 1 d . . . . .
H8 H 0.270888 0.484329 0.478520 0.031 Uiso 1 1 calc R U . . .
C9 C 0.11226(19) 0.60986(17) 0.48506(5) 0.0253(4) Uani 1 1 d . . . . .
H9 H 0.063555 0.591934 0.457485 0.030 Uiso 1 1 calc R U . . .
C18 C 0.23777(15) 0.69412(15) 0.66659(5) 0.0126(3) Uani 1 1 d . . . . .
C17 C 0.25122(17) 0.77391(16) 0.70363(5) 0.0170(4) Uani 1 1 d . . . . .
H17 H 0.316180 0.838695 0.701617 0.020 Uiso 1 1 calc R U . . .
C16 C 0.16817(19) 0.75725(18) 0.74356(5) 0.0237(4) Uani 1 1 d . . . . .
H16 H 0.177242 0.810857 0.768244 0.028 Uiso 1 1 calc R U . . .
C15 C 0.07214(18) 0.66108(18) 0.74658(6) 0.0259(4) Uani 1 1 d . . . . .
H15 H 0.017763 0.649159 0.773585 0.031 Uiso 1 1 calc R U . . .
C14 C 0.05615(17) 0.58218(17) 0.70970(6) 0.0215(4) Uani 1 1 d . . . . .
H14 H -0.010079 0.518287 0.711821 0.026 Uiso 1 1 calc R U . . .
C13 C 0.13883(16) 0.59803(16) 0.66939(5) 0.0159(4) Uani 1 1 d . . . . .
H13 H 0.128136 0.545019 0.644574 0.019 Uiso 1 1 calc R U . . .
C2 C 0.77042(17) 0.57069(17) 0.61937(5) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.864471 0.596110 0.610908 0.025 Uiso 1 1 calc R U . . .
C1 C 0.65020(16) 0.64671(17) 0.61268(5) 0.0161(4) Uani 1 1 d . . . . .
H1 H 0.663874 0.722653 0.599601 0.019 Uiso 1 1 calc R U . . .
C11 C 0.13353(18) 0.72913(17) 0.55428(6) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.098067 0.790572 0.573247 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0602(2) 0.70075(18) 0.51359(6) 0.0293(5) Uani 1 1 d . . . . .
H10 H -0.024554 0.743031 0.505386 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4855(12) . ?
P1 C12 1.7993(14) . ?
P1 C18 1.8031(14) . ?
P1 C6 1.8067(16) . ?
C3 C2 1.378(3) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(2) . ?
C5 H5 0.9300 . ?
C6 C1 1.394(2) . ?
C12 C7 1.388(2) . ?
C12 C11 1.395(2) . ?
C7 C8 1.390(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9300 . ?
C18 C17 1.391(2) . ?
C18 C13 1.394(2) . ?
C17 C16 1.387(2) . ?
C17 H17 0.9300 . ?
C16 C15 1.378(3) . ?
C16 H16 0.9300 . ?
C15 C14 1.383(3) . ?
C15 H15 0.9300 . ?
C14 C13 1.393(2) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C2 C1 1.390(2) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C11 C10 1.383(2) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C12 113.66(7) . . ?
O1 P1 C18 111.81(7) . . ?
C12 P1 C18 106.86(7) . . ?
O1 P1 C6 111.64(7) . . ?
C12 P1 C6 106.22(7) . . ?
C18 P1 C6 106.16(7) . . ?
C2 C3 C4 120.06(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.02(17) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.21(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.40(15) . . ?
C1 C6 P1 117.46(13) . . ?
C5 C6 P1 123.13(11) . . ?
C7 C12 C11 118.91(14) . . ?
C7 C12 P1 122.76(12) . . ?
C11 C12 P1 118.20(13) . . ?
C12 C7 C8 120.41(16) . . ?
C12 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.19(17) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.85(15) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C17 C18 C13 119.82(14) . . ?
C17 C18 P1 117.61(12) . . ?
C13 C18 P1 122.46(11) . . ?
C16 C17 C18 120.27(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C15 C16 C17 119.86(16) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C15 C14 120.39(15) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C14 C13 120.28(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C13 C18 119.36(15) . . ?
C14 C13 H13 120.3 . . ?
C18 C13 H13 120.3 . . ?
C3 C2 C1 120.24(15) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C1 C6 120.05(16) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C10 C11 C12 120.27(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C10 C9 120.34(17) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 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
C2 C3 C4 C5 -0.9(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 P1 -178.01(12) . . . . ?
O1 P1 C6 C1 -20.67(13) . . . . ?
C12 P1 C6 C1 103.74(12) . . . . ?
C18 P1 C6 C1 -142.75(12) . . . . ?
O1 P1 C6 C5 158.12(12) . . . . ?
C12 P1 C6 C5 -77.47(13) . . . . ?
C18 P1 C6 C5 36.04(14) . . . . ?
O1 P1 C12 C7 115.83(14) . . . . ?
C18 P1 C12 C7 -120.35(14) . . . . ?
C6 P1 C12 C7 -7.32(16) . . . . ?
O1 P1 C12 C11 -60.03(14) . . . . ?
C18 P1 C12 C11 63.79(15) . . . . ?
C6 P1 C12 C11 176.82(13) . . . . ?
C11 C12 C7 C8 1.5(2) . . . . ?
P1 C12 C7 C8 -174.32(13) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
O1 P1 C18 C17 -23.73(14) . . . . ?
C12 P1 C18 C17 -148.69(12) . . . . ?
C6 P1 C18 C17 98.24(13) . . . . ?
O1 P1 C18 C13 160.11(12) . . . . ?
C12 P1 C18 C13 35.15(15) . . . . ?
C6 P1 C18 C13 -77.91(13) . . . . ?
C13 C18 C17 C16 0.9(2) . . . . ?
P1 C18 C17 C16 -175.35(12) . . . . ?
C18 C17 C16 C15 0.1(2) . . . . ?
C17 C16 C15 C14 -1.1(3) . . . . ?
C16 C15 C14 C13 1.1(3) . . . . ?
C15 C14 C13 C18 0.0(2) . . . . ?
C17 C18 C13 C14 -1.0(2) . . . . ?
P1 C18 C13 C14 175.10(12) . . . . ?
C4 C3 C2 C1 0.7(2) . . . . ?
C3 C2 C1 C6 0.3(2) . . . . ?
C5 C6 C1 C2 -1.0(2) . . . . ?
P1 C6 C1 C2 177.79(11) . . . . ?
C7 C12 C11 C10 -1.0(3) . . . . ?
P1 C12 C11 C10 174.97(14) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14 O1 0.93 3.53 3.833(2) 102.2 6_655 yes

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2076603'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-10 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 O P'
_chemical_formula_weight         320.35

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   16.1067(19)
_cell_length_b                   7.8044(9)
_cell_length_c                   14.5026(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.468(6)
_cell_angle_gamma                90
_cell_volume                     1786.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5378
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      30.5

_exptl_crystal_description       Rectangle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23191
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5378
_reflns_number_gt                3631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1183P)²+0.4009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5378
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

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 0.73417(3) 0.60218(7) 0.74954(3) 0.03975(18) Uani 1 1 d . . . . .
O1 O 0.72478(11) 0.4953(2) 0.83085(11) 0.0603(5) Uani 1 1 d . . . . .
C11 C 0.7861(3) 0.3098(6) 0.4907(3) 0.0935(12) Uani 1 1 d . . . . .
H2 H 0.796126 0.253944 0.437299 0.112 Uiso 1 1 calc R U . . .
C12 C 0.7311(2) 0.2397(4) 0.5387(2) 0.0795(9) Uani 1 1 d . . . . .
H1 H 0.704615 0.136552 0.518770 0.095 Uiso 1 1 calc R U . . .
C13 C 0.71295(17) 0.3255(3) 0.6219(2) 0.0703(8) Uani 1 1 d . . . . .
C8 C 0.75448(13) 0.4797(3) 0.64951(15) 0.0478(5) Uani 1 1 d . . . . .
C15 C 0.82087(13) 0.7535(3) 0.77645(14) 0.0436(5) Uani 1 1 d . . . . .
C20 C 0.89845(14) 0.7056(3) 0.83147(16) 0.0532(5) Uani 1 1 d . . . . .
C19 C 0.96276(16) 0.8299(4) 0.8486(2) 0.0707(8) Uani 1 1 d . . . . .
H8 H 1.015155 0.800881 0.884990 0.085 Uiso 1 1 calc R U . . .
C18 C 0.95038(19) 0.9934(4) 0.8131(3) 0.0817(9) Uani 1 1 d . . . . .
H9 H 0.993820 1.073625 0.826467 0.098 Uiso 1 1 calc R U . . .
C4 C 0.48456(18) 0.8817(4) 0.6361(2) 0.0717(8) Uani 1 1 d . . . . .
H16 H 0.432204 0.932648 0.613898 0.086 Uiso 1 1 calc R U . . .
C5 C 0.52381(17) 0.9035(3) 0.7271(2) 0.0630(7) Uani 1 1 d . . . . .
H15 H 0.498392 0.972569 0.765786 0.076 Uiso 1 1 calc R U . . .
C6 C 0.60134(14) 0.8254(3) 0.76448(15) 0.0484(5) Uani 1 1 d . . . . .
C1 C 0.63926(12) 0.7249(3) 0.70445(12) 0.0385(4) Uani 1 1 d . . . . .
C2 C 0.59893(14) 0.7073(3) 0.61021(14) 0.0500(5) Uani 1 1 d . . . . .
H18 H 0.624318 0.642711 0.569569 0.060 Uiso 1 1 calc R U . . .
C3 C 0.52167(17) 0.7851(4) 0.57690(18) 0.0686(8) Uani 1 1 d . . . . .
H17 H 0.495006 0.771698 0.514284 0.082 Uiso 1 1 calc R U . . .
C21 C 0.91664(19) 0.5287(5) 0.8703(2) 0.0808(9) Uani 1 1 d . . . . .
H12 H 0.891885 0.514532 0.924805 0.121 Uiso 1 1 calc R U . . .
H14 H 0.976800 0.512185 0.887512 0.121 Uiso 1 1 calc R U . . .
H13 H 0.892899 0.445955 0.823433 0.121 Uiso 1 1 calc R U . . .
C17 C 0.8748(2) 1.0379(4) 0.7586(3) 0.0841(10) Uani 1 1 d . . . . .
H10 H 0.866686 1.147441 0.733095 0.101 Uiso 1 1 calc R U . . .
C16 C 0.81005(16) 0.9191(3) 0.7413(2) 0.0624(7) Uani 1 1 d . . . . .
H11 H 0.757932 0.950862 0.705233 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8269(2) 0.4568(5) 0.5169(2) 0.0830(9) Uani 1 1 d . . . . .
H3 H 0.865738 0.500264 0.483269 0.100 Uiso 1 1 calc R U . . .
C9 C 0.81061(18) 0.5433(4) 0.59483(17) 0.0635(7) Uani 1 1 d . . . . .
H4 H 0.837755 0.647130 0.611566 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6497(2) 0.2516(5) 0.6671(3) 0.0940(11) Uani 1 1 d . . . . .
H7 H 0.672864 0.236264 0.732880 0.141 Uiso 1 1 calc R U . . .
H5 H 0.632538 0.142526 0.639042 0.141 Uiso 1 1 calc R U . . .
H6 H 0.601588 0.326474 0.659613 0.141 Uiso 1 1 calc R U . . .
C7 C 0.6399(2) 0.8522(5) 0.86687(19) 0.0766(8) Uani 1 1 d . . . . .
H21 H 0.608004 0.937324 0.892712 0.115 Uiso 1 1 calc R U . . .
H20 H 0.697421 0.890137 0.872860 0.115 Uiso 1 1 calc R U . . .
H19 H 0.638823 0.746376 0.900317 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4766(15) . ?
P1 C15 1.811(2) . ?
P1 C1 1.812(2) . ?
P1 C8 1.820(2) . ?
C11 C10 1.340(6) . ?
C11 C12 1.347(5) . ?
C11 H2 0.9300 . ?
C12 C13 1.459(5) . ?
C12 H1 0.9300 . ?
C13 C8 1.396(4) . ?
C13 C14 1.437(5) . ?
C8 C9 1.406(4) . ?
C15 C16 1.388(3) . ?
C15 C20 1.393(3) . ?
C20 C19 1.405(4) . ?
C20 C21 1.498(4) . ?
C19 C18 1.376(5) . ?
C19 H8 0.9300 . ?
C18 C17 1.359(5) . ?
C18 H9 0.9300 . ?
C4 C5 1.356(4) . ?
C4 C3 1.366(4) . ?
C4 H16 0.9300 . ?
C5 C6 1.399(4) . ?
C5 H15 0.9300 . ?
C6 C1 1.399(3) . ?
C6 C7 1.506(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.382(3) . ?
C2 H18 0.9300 . ?
C3 H17 0.9300 . ?
C21 H12 0.9600 . ?
C21 H14 0.9600 . ?
C21 H13 0.9600 . ?
C17 C16 1.380(4) . ?
C17 H10 0.9300 . ?
C16 H11 0.9300 . ?
C10 C9 1.385(4) . ?
C10 H3 0.9300 . ?
C9 H4 0.9300 . ?
C14 H7 0.9600 . ?
C14 H5 0.9600 . ?
C14 H6 0.9600 . ?
C7 H21 0.9600 . ?
C7 H20 0.9600 . ?
C7 H19 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C15 113.17(9) . . ?
O1 P1 C1 111.95(9) . . ?
C15 P1 C1 106.97(10) . . ?
O1 P1 C8 113.76(11) . . ?
C15 P1 C8 105.13(10) . . ?
C1 P1 C8 105.20(9) . . ?
C10 C11 C12 122.5(3) . . ?
C10 C11 H2 118.8 . . ?
C12 C11 H2 118.8 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H1 119.9 . . ?
C13 C12 H1 119.9 . . ?
C8 C13 C14 123.9(3) . . ?
C8 C13 C12 118.0(3) . . ?
C14 C13 C12 118.0(3) . . ?
C13 C8 C9 117.8(2) . . ?
C13 C8 P1 122.0(2) . . ?
C9 C8 P1 120.12(19) . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 P1 119.55(17) . . ?
C20 C15 P1 120.90(18) . . ?
C15 C20 C19 117.5(2) . . ?
C15 C20 C21 123.3(2) . . ?
C19 C20 C21 119.2(2) . . ?
C18 C19 C20 121.8(2) . . ?
C18 C19 H8 119.1 . . ?
C20 C19 H8 119.1 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H9 120.0 . . ?
C19 C18 H9 120.0 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H16 119.9 . . ?
C3 C4 H16 119.9 . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H15 119.0 . . ?
C6 C5 H15 119.0 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C7 118.9(2) . . ?
C1 C6 C7 123.1(2) . . ?
C2 C1 C6 119.19(19) . . ?
C2 C1 P1 119.70(16) . . ?
C6 C1 P1 120.86(15) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H18 119.7 . . ?
C1 C2 H18 119.7 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H17 120.0 . . ?
C2 C3 H17 120.0 . . ?
C20 C21 H12 109.5 . . ?
C20 C21 H14 109.5 . . ?
H12 C21 H14 109.5 . . ?
C20 C21 H13 109.5 . . ?
H12 C21 H13 109.5 . . ?
H14 C21 H13 109.5 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H10 120.3 . . ?
C16 C17 H10 120.3 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H11 119.2 . . ?
C15 C16 H11 119.2 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H3 120.4 . . ?
C9 C10 H3 120.4 . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H4 118.8 . . ?
C8 C9 H4 118.8 . . ?
C13 C14 H7 109.5 . . ?
C13 C14 H5 109.5 . . ?
H7 C14 H5 109.5 . . ?
C13 C14 H6 109.5 . . ?
H7 C14 H6 109.5 . . ?
H5 C14 H6 109.5 . . ?
C6 C7 H21 109.5 . . ?
C6 C7 H20 109.5 . . ?
H21 C7 H20 109.5 . . ?
C6 C7 H19 109.5 . . ?
H21 C7 H19 109.5 . . ?
H20 C7 H19 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
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C11 C12 C13 C14 176.0(3) . . . . ?
C14 C13 C8 C9 -175.6(3) . . . . ?
C12 C13 C8 C9 0.6(3) . . . . ?
C14 C13 C8 P1 1.6(4) . . . . ?
C12 C13 C8 P1 177.76(18) . . . . ?
O1 P1 C8 C13 40.5(2) . . . . ?
C15 P1 C8 C13 164.86(19) . . . . ?
C1 P1 C8 C13 -82.4(2) . . . . ?
O1 P1 C8 C9 -142.37(18) . . . . ?
C15 P1 C8 C9 -18.0(2) . . . . ?
C1 P1 C8 C9 94.75(19) . . . . ?
O1 P1 C15 C16 -138.6(2) . . . . ?
C1 P1 C15 C16 -14.9(2) . . . . ?
C8 P1 C15 C16 96.6(2) . . . . ?
O1 P1 C15 C20 41.8(2) . . . . ?
C1 P1 C15 C20 165.52(18) . . . . ?
C8 P1 C15 C20 -82.97(19) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
P1 C15 C20 C19 179.53(19) . . . . ?
C16 C15 C20 C21 -178.4(3) . . . . ?
P1 C15 C20 C21 1.2(3) . . . . ?
C15 C20 C19 C18 0.2(4) . . . . ?
C21 C20 C19 C18 178.6(3) . . . . ?
C20 C19 C18 C17 -1.0(5) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C5 C6 C7 -178.5(3) . . . . ?
C5 C6 C1 C2 0.4(3) . . . . ?
C7 C6 C1 C2 -179.9(2) . . . . ?
C5 C6 C1 P1 -173.84(18) . . . . ?
C7 C6 C1 P1 5.9(3) . . . . ?
O1 P1 C1 C2 -122.96(18) . . . . ?
C15 P1 C1 C2 112.53(19) . . . . ?
C8 P1 C1 C2 1.1(2) . . . . ?
O1 P1 C1 C6 51.2(2) . . . . ?
C15 P1 C1 C6 -73.28(18) . . . . ?
C8 P1 C1 C6 175.27(17) . . . . ?
C6 C1 C2 C3 -1.3(4) . . . . ?
P1 C1 C2 C3 172.9(2) . . . . ?
C5 C4 C3 C2 0.9(5) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C19 C18 C17 C16 1.7(5) . . . . ?
C18 C17 C16 C15 -1.6(5) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?
P1 C15 C16 C17 -178.8(2) . . . . ?
C12 C11 C10 C9 -1.8(5) . . . . ?
C11 C10 C9 C8 2.0(4) . . . . ?
C13 C8 C9 C10 -1.4(4) . . . . ?
P1 C8 C9 C10 -178.7(2) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2076607'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-10 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 P'
_chemical_formula_weight         262.27

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.3927(5)
_cell_length_b                   14.7980(8)
_cell_length_c                   11.2534(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.584(3)
_cell_angle_gamma                90
_cell_volume                     1397.08(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4273
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      30.6

_exptl_crystal_description       Cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31002
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         30.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4273
_reflns_number_gt                4057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.5395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4273
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.35274(3) 0.46350(2) 0.78980(2) 0.01310(7) Uani 1 1 d . . . . .
C4 C 0.16278(13) 0.71186(7) 0.58047(9) 0.0232(2) Uani 1 1 d . . . . .
H4 H 0.121723 0.762386 0.541180 0.028 Uiso 1 1 calc R U . . .
C3 C 0.14982(12) 0.62726(7) 0.52816(9) 0.02083(18) Uani 1 1 d . . . . .
H3 H 0.100441 0.621212 0.453579 0.025 Uiso 1 1 calc R U . . .
C2 C 0.21052(11) 0.55121(6) 0.58689(8) 0.01692(17) Uani 1 1 d . . . . .
H2 H 0.201308 0.494686 0.551239 0.020 Uiso 1 1 calc R U . . .
C1 C 0.28514(10) 0.55934(6) 0.69903(8) 0.01469(16) Uani 1 1 d . . . . .
C13 C 0.56821(10) 0.48128(6) 0.79578(8) 0.01460(16) Uani 1 1 d . . . . .
C14 C 0.65266(11) 0.52689(7) 0.70861(8) 0.02011(19) Uani 1 1 d . . . . .
H14 H 0.598476 0.551231 0.642889 0.024 Uiso 1 1 calc R U . . .
C15 C 0.81736(13) 0.53593(8) 0.71991(10) 0.0250(2) Uani 1 1 d . . . . .
H15 H 0.873058 0.565918 0.661472 0.030 Uiso 1 1 calc R U . . .
C16 C 0.89876(12) 0.50028(8) 0.81824(10) 0.0250(2) Uani 1 1 d . . . . .
H16 H 1.009034 0.505751 0.824956 0.030 Uiso 1 1 calc R U . . .
C10 C 0.26779(13) 0.21597(7) 0.54508(9) 0.0230(2) Uani 1 1 d . . . . .
C11 C 0.16410(13) 0.23786(7) 0.63445(9) 0.02131(19) Uani 1 1 d . . . . .
C12 C 0.19382(11) 0.31289(6) 0.70622(8) 0.01729(17) Uani 1 1 d . . . . .
C7 C 0.32748(10) 0.36745(6) 0.68890(7) 0.01436(16) Uani 1 1 d . . . . .
C5 C 0.23748(14) 0.72111(7) 0.69212(10) 0.0245(2) Uani 1 1 d . . . . .
H5 H 0.247072 0.777844 0.727143 0.029 Uiso 1 1 calc R U . . .
C6 C 0.29743(12) 0.64534(7) 0.75074(9) 0.02090(19) Uani 1 1 d . . . . .
H6 H 0.346447 0.651726 0.825392 0.025 Uiso 1 1 calc R U . . .
C18 C 0.65125(11) 0.44725(6) 0.89525(8) 0.01775(17) Uani 1 1 d . . . . .
H18 H 0.596022 0.418080 0.954630 0.021 Uiso 1 1 calc R U . . .
C17 C 0.81632(12) 0.45663(7) 0.90629(10) 0.0227(2) Uani 1 1 d . . . . .
H17 H 0.870895 0.433609 0.972668 0.027 Uiso 1 1 calc R U . . .
C8 C 0.43110(12) 0.34488(7) 0.59812(8) 0.01907(18) Uani 1 1 d . . . . .
C9 C 0.40081(13) 0.26977(7) 0.52642(9) 0.0230(2) Uani 1 1 d . . . . .
H8 H 0.5258(19) 0.3800(10) 0.5845(13) 0.029(4) Uiso 1 1 d . . . . .
H12 H 0.1237(17) 0.3278(10) 0.7693(12) 0.023(3) Uiso 1 1 d . . . . .
H9 H 0.472(2) 0.2555(11) 0.4645(14) 0.034(4) Uiso 1 1 d . . . . .
H11 H 0.0735(18) 0.2012(10) 0.6485(13) 0.028(4) Uiso 1 1 d . . . . .
H10 H 0.2476(19) 0.1634(11) 0.4979(14) 0.034(4) Uiso 1 1 d . . . . .


_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 C13 1.8268(9) . ?
P1 C7 1.8278(9) . ?
P1 C1 1.8289(9) . ?
C4 C3 1.3863(14) . ?
C4 C5 1.3953(15) . ?
C4 H4 0.9300 . ?
C3 C2 1.3944(13) . ?
C3 H3 0.9300 . ?
C2 C1 1.3984(12) . ?
C2 H2 0.9300 . ?
C1 C6 1.4020(13) . ?
C13 C18 1.3961(12) . ?
C13 C14 1.3995(13) . ?
C14 C15 1.3910(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.3884(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.3841(17) . ?
C16 H16 0.9300 . ?
C10 C11 1.3863(15) . ?
C10 C9 1.3918(16) . ?
C10 H10 0.954(16) . ?
C11 C12 1.3915(13) . ?
C11 H11 0.951(15) . ?
C12 C7 1.4001(13) . ?
C12 H12 0.960(14) . ?
C7 C8 1.4002(12) . ?
C5 C6 1.3882(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C18 C17 1.3944(14) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C8 C9 1.3928(14) . ?
C8 H8 0.965(16) . ?
C9 H9 0.956(17) . ?

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
C13 P1 C7 103.45(4) . . ?
C13 P1 C1 101.56(4) . . ?
C7 P1 C1 103.13(4) . . ?
C3 C4 C5 119.94(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.28(9) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C2 C1 120.46(9) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C1 C6 118.60(8) . . ?
C2 C1 P1 124.16(7) . . ?
C6 C1 P1 117.00(7) . . ?
C18 C13 C14 118.99(8) . . ?
C18 C13 P1 116.70(7) . . ?
C14 C13 P1 124.30(7) . . ?
C15 C14 C13 120.23(9) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.14(10) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.21(9) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C11 C10 C9 119.87(9) . . ?
C11 C10 H10 119.3(10) . . ?
C9 C10 H10 120.9(10) . . ?
C10 C11 C12 120.09(9) . . ?
C10 C11 H11 120.5(9) . . ?
C12 C11 H11 119.4(9) . . ?
C11 C12 C7 120.72(9) . . ?
C11 C12 H12 120.6(8) . . ?
C7 C12 H12 118.7(8) . . ?
C12 C7 C8 118.69(8) . . ?
C12 C7 P1 116.20(7) . . ?
C8 C7 P1 125.10(7) . . ?
C6 C5 C4 119.77(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.96(9) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C17 C18 C13 120.55(9) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C16 C17 C18 119.85(9) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C9 C8 C7 120.40(9) . . ?
C9 C8 H8 118.4(9) . . ?
C7 C8 H8 121.2(9) . . ?
C10 C9 C8 120.22(9) . . ?
C10 C9 H9 120.4(10) . . ?
C8 C9 H9 119.4(10) . . ?

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
C5 C4 C3 C2 0.29(16) . . . . ?
C4 C3 C2 C1 -0.04(15) . . . . ?
C3 C2 C1 C6 0.00(14) . . . . ?
C3 C2 C1 P1 174.22(7) . . . . ?
C13 P1 C1 C2 115.68(8) . . . . ?
C7 P1 C1 C2 8.74(9) . . . . ?
C13 P1 C1 C6 -70.01(8) . . . . ?
C7 P1 C1 C6 -176.96(7) . . . . ?
C7 P1 C13 C18 -100.59(7) . . . . ?
C1 P1 C13 C18 152.70(7) . . . . ?
C7 P1 C13 C14 80.02(9) . . . . ?
C1 P1 C13 C14 -26.68(9) . . . . ?
C18 C13 C14 C15 1.63(14) . . . . ?
P1 C13 C14 C15 -179.00(8) . . . . ?
C13 C14 C15 C16 -0.45(15) . . . . ?
C14 C15 C16 C17 -0.86(16) . . . . ?
C9 C10 C11 C12 -0.69(15) . . . . ?
C10 C11 C12 C7 0.42(15) . . . . ?
C11 C12 C7 C8 -0.20(14) . . . . ?
C11 C12 C7 P1 -179.73(7) . . . . ?
C13 P1 C7 C12 152.12(7) . . . . ?
C1 P1 C7 C12 -102.37(7) . . . . ?
C13 P1 C7 C8 -27.38(9) . . . . ?
C1 P1 C7 C8 78.13(9) . . . . ?
C3 C4 C5 C6 -0.50(17) . . . . ?
C4 C5 C6 C1 0.46(16) . . . . ?
C2 C1 C6 C5 -0.21(15) . . . . ?
P1 C1 C6 C5 -174.84(8) . . . . ?
C14 C13 C18 C17 -1.51(14) . . . . ?
P1 C13 C18 C17 179.07(7) . . . . ?
C15 C16 C17 C18 0.98(15) . . . . ?
C13 C18 C17 C16 0.22(14) . . . . ?
C12 C7 C8 C9 0.26(14) . . . . ?
P1 C7 C8 C9 179.75(8) . . . . ?
C11 C10 C9 C8 0.75(16) . . . . ?
C7 C8 C9 C10 -0.54(15) . . . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2077058'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 P'
_chemical_formula_weight         346.42

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'
P P 0.1023 0.0942 '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'

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

_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.
;

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

_cell_length_a                   29.6762(16)
_cell_length_b                   8.2001(4)
_cell_length_c                   16.1763(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.810(3)
_cell_angle_gamma                90
_cell_volume                     3822.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    5847
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      30.6

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38784
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5847
_reflns_number_gt                5380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+3.1818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5847
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.39405(2) 0.64034(3) 0.48508(2) 0.01110(6) Uani 1 1 d . . . . .
C12 C 0.50168(3) 0.88688(13) 0.36010(6) 0.02001(19) Uani 1 1 d . . . . .
H12 H 0.524602 0.931572 0.336607 0.024 Uiso 1 1 calc R U . . .
C13 C 0.47168(3) 0.98707(12) 0.39038(6) 0.01748(17) Uani 1 1 d . . . . .
H13 H 0.474987 1.099531 0.387324 0.021 Uiso 1 1 calc R U . . .
C14 C 0.43659(3) 0.92445(11) 0.42539(5) 0.01387(16) Uani 1 1 d . . . . .
C9 C 0.43210(3) 0.75309(11) 0.43099(5) 0.01240(15) Uani 1 1 d . . . . .
C17 C 0.36202(3) 0.77911(10) 0.53968(5) 0.01254(15) Uani 1 1 d . . . . .
C18 C 0.31775(3) 0.84647(11) 0.50519(6) 0.01529(17) Uani 1 1 d . . . . .
C19 C 0.29591(3) 0.93477(12) 0.55842(7) 0.01983(19) Uani 1 1 d . . . . .
H19 H 0.266518 0.977726 0.536108 0.024 Uiso 1 1 calc R U . . .
C20 C 0.31688(4) 0.95992(12) 0.64341(7) 0.0219(2) Uani 1 1 d . . . . .
H20 H 0.301634 1.018660 0.677739 0.026 Uiso 1 1 calc R U . . .
C4 C 0.28706(3) 0.31091(13) 0.30371(6) 0.02050(19) Uani 1 1 d . . . . .
H4 H 0.266471 0.239107 0.269503 0.025 Uiso 1 1 calc R U . . .
C5 C 0.29590(3) 0.30017(12) 0.39160(6) 0.01799(18) Uani 1 1 d . . . . .
H5 H 0.280477 0.222219 0.416295 0.022 Uiso 1 1 calc R U . . .
C6 C 0.32761(3) 0.40462(11) 0.44367(6) 0.01427(16) Uani 1 1 d . . . . .
C7 C 0.33623(4) 0.38216(12) 0.53858(6) 0.02032(19) Uani 1 1 d . . . . .
H7A H 0.319265 0.288969 0.550556 0.030 Uiso 1 1 calc R U . . .
H7B H 0.326147 0.477606 0.563452 0.030 Uiso 1 1 calc R U . . .
H7C H 0.368787 0.365575 0.562224 0.030 Uiso 1 1 calc R U . . .
C1 C 0.35024(3) 0.52709(10) 0.40673(5) 0.01268(15) Uani 1 1 d . . . . .
C2 C 0.34033(3) 0.54022(11) 0.31704(6) 0.01554(17) Uani 1 1 d . . . . .
C3 C 0.30928(3) 0.42986(13) 0.26757(6) 0.01960(18) Uani 1 1 d . . . . .
H3 H 0.303390 0.436708 0.208573 0.024 Uiso 1 1 calc R U . . .
C8 C 0.36022(4) 0.66940(14) 0.26960(6) 0.0217(2) Uani 1 1 d . . . . .
H8A H 0.390648 0.637069 0.265162 0.033 Uiso 1 1 calc R U . . .
H8B H 0.362196 0.770897 0.299825 0.033 Uiso 1 1 calc R U . . .
H8C H 0.340479 0.682425 0.213610 0.033 Uiso 1 1 calc R U . . .
C22 C 0.38345(3) 0.80534(11) 0.62681(6) 0.01438(16) Uani 1 1 d . . . . .
C23 C 0.43062(3) 0.73694(13) 0.66800(6) 0.01930(18) Uani 1 1 d . . . . .
H23A H 0.440630 0.778663 0.724887 0.029 Uiso 1 1 calc R U . . .
H23B H 0.452392 0.768459 0.635560 0.029 Uiso 1 1 calc R U . . .
H23C H 0.428869 0.620137 0.669785 0.029 Uiso 1 1 calc R U . . .
C21 C 0.36073(4) 0.89705(12) 0.67707(6) 0.01942(18) Uani 1 1 d . . . . .
H21 H 0.375197 0.916238 0.733865 0.023 Uiso 1 1 calc R U . . .
C24 C 0.29282(3) 0.83423(12) 0.41272(7) 0.02076(19) Uani 1 1 d . . . . .
H24A H 0.280764 0.725899 0.400739 0.031 Uiso 1 1 calc R U . . .
H24B H 0.314078 0.857801 0.377927 0.031 Uiso 1 1 calc R U . . .
H24C H 0.267726 0.911186 0.400531 0.031 Uiso 1 1 calc R U . . .
C11 C 0.49716(3) 0.71928(13) 0.36518(6) 0.01941(18) Uani 1 1 d . . . . .
H11 H 0.517089 0.651555 0.344472 0.023 Uiso 1 1 calc R U . . .
C10 C 0.46327(3) 0.65068(11) 0.40079(6) 0.01493(16) Uani 1 1 d . . . . .
C16 C 0.46051(3) 0.46715(11) 0.40373(6) 0.01854(18) Uani 1 1 d . . . . .
H16A H 0.434123 0.430199 0.361168 0.028 Uiso 1 1 calc R U . . .
H16B H 0.457389 0.433576 0.458941 0.028 Uiso 1 1 calc R U . . .
H16C H 0.488268 0.420870 0.392938 0.028 Uiso 1 1 calc R U . . .
C15 C 0.40522(3) 1.04699(11) 0.45278(7) 0.01934(18) Uani 1 1 d . . . . .
H15A H 0.413590 1.154889 0.438889 0.029 Uiso 1 1 calc R U . . .
H15B H 0.408473 1.038833 0.513118 0.029 Uiso 1 1 calc R U . . .
H15C H 0.373607 1.025342 0.423776 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C9 1.8348(9) . ?
P1 C1 1.8365(9) . ?
P1 C17 1.8383(9) . ?
C12 C13 1.3842(14) . ?
C12 C11 1.3852(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.3964(13) . ?
C13 H13 0.9300 . ?
C14 C9 1.4165(12) . ?
C14 C15 1.5065(13) . ?
C9 C10 1.4196(12) . ?
C17 C18 1.4117(12) . ?
C17 C22 1.4175(12) . ?
C18 C19 1.3971(13) . ?
C18 C24 1.5054(13) . ?
C19 C20 1.3826(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.3849(15) . ?
C20 H20 0.9300 . ?
C4 C3 1.3827(15) . ?
C4 C5 1.3856(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.3965(13) . ?
C5 H5 0.9300 . ?
C6 C1 1.4171(12) . ?
C6 C7 1.5064(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 C2 1.4139(12) . ?
C2 C3 1.3988(13) . ?
C2 C8 1.5085(13) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 C21 1.3938(13) . ?
C22 C23 1.5075(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 C10 1.3917(13) . ?
C11 H11 0.9300 . ?
C10 C16 1.5086(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 P1 C1 109.91(4) . . ?
C9 P1 C17 111.39(4) . . ?
C1 P1 C17 106.41(4) . . ?
C13 C12 C11 119.23(9) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 122.02(9) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 118.78(8) . . ?
C13 C14 C15 116.55(8) . . ?
C9 C14 C15 124.65(8) . . ?
C14 C9 C10 119.06(8) . . ?
C14 C9 P1 127.48(7) . . ?
C10 C9 P1 113.06(6) . . ?
C18 C17 C22 119.20(8) . . ?
C18 C17 P1 126.27(7) . . ?
C22 C17 P1 114.26(6) . . ?
C19 C18 C17 118.95(9) . . ?
C19 C18 C24 117.18(9) . . ?
C17 C18 C24 123.84(8) . . ?
C20 C19 C18 121.69(9) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.54(9) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C3 C4 C5 119.09(9) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.00(9) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.95(8) . . ?
C5 C6 C7 117.76(8) . . ?
C1 C6 C7 122.29(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C1 C6 118.90(8) . . ?
C2 C1 P1 127.53(7) . . ?
C6 C1 P1 113.33(6) . . ?
C3 C2 C1 119.01(9) . . ?
C3 C2 C8 116.59(8) . . ?
C1 C2 C8 124.39(8) . . ?
C4 C3 C2 122.01(9) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C22 C17 119.82(9) . . ?
C21 C22 C23 118.05(8) . . ?
C17 C22 C23 122.13(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 C22 120.77(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C11 C10 121.02(9) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C10 C9 119.87(8) . . ?
C11 C10 C16 117.79(8) . . ?
C9 C10 C16 122.32(8) . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C11 C12 C13 C14 -0.56(15) . . . . ?
C12 C13 C14 C9 0.87(14) . . . . ?
C12 C13 C14 C15 -177.69(9) . . . . ?
C13 C14 C9 C10 -0.11(12) . . . . ?
C15 C14 C9 C10 178.32(8) . . . . ?
C13 C14 C9 P1 172.10(7) . . . . ?
C15 C14 C9 P1 -9.46(13) . . . . ?
C1 P1 C9 C14 114.74(8) . . . . ?
C17 P1 C9 C14 -2.95(9) . . . . ?
C1 P1 C9 C10 -72.65(7) . . . . ?
C17 P1 C9 C10 169.66(6) . . . . ?
C9 P1 C17 C18 91.47(8) . . . . ?
C1 P1 C17 C18 -28.31(9) . . . . ?
C9 P1 C17 C22 -94.51(7) . . . . ?
C1 P1 C17 C22 145.71(7) . . . . ?
C22 C17 C18 C19 -1.14(13) . . . . ?
P1 C17 C18 C19 172.61(7) . . . . ?
C22 C17 C18 C24 176.61(9) . . . . ?
P1 C17 C18 C24 -9.64(13) . . . . ?
C17 C18 C19 C20 1.08(14) . . . . ?
C24 C18 C19 C20 -176.82(9) . . . . ?
C18 C19 C20 C21 0.30(15) . . . . ?
C3 C4 C5 C6 -1.61(15) . . . . ?
C4 C5 C6 C1 1.92(14) . . . . ?
C4 C5 C6 C7 -178.38(9) . . . . ?
C5 C6 C1 C2 -0.41(13) . . . . ?
C7 C6 C1 C2 179.91(9) . . . . ?
C5 C6 C1 P1 -175.21(7) . . . . ?
C7 C6 C1 P1 5.11(12) . . . . ?
C9 P1 C1 C2 -10.04(9) . . . . ?
C17 P1 C1 C2 110.70(8) . . . . ?
C9 P1 C1 C6 164.22(6) . . . . ?
C17 P1 C1 C6 -75.05(7) . . . . ?
C6 C1 C2 C3 -1.34(13) . . . . ?
P1 C1 C2 C3 172.63(7) . . . . ?
C6 C1 C2 C8 177.09(9) . . . . ?
P1 C1 C2 C8 -8.94(14) . . . . ?
C5 C4 C3 C2 -0.21(15) . . . . ?
C1 C2 C3 C4 1.68(15) . . . . ?
C8 C2 C3 C4 -176.87(10) . . . . ?
C18 C17 C22 C21 -0.13(13) . . . . ?
P1 C17 C22 C21 -174.61(7) . . . . ?
C18 C17 C22 C23 179.89(8) . . . . ?
P1 C17 C22 C23 5.41(11) . . . . ?
C19 C20 C21 C22 -1.62(15) . . . . ?
C17 C22 C21 C20 1.53(14) . . . . ?
C23 C22 C21 C20 -178.49(9) . . . . ?
C13 C12 C11 C10 -0.53(15) . . . . ?
C12 C11 C10 C9 1.27(14) . . . . ?
C12 C11 C10 C16 179.82(9) . . . . ?
C14 C9 C10 C11 -0.93(13) . . . . ?
P1 C9 C10 C11 -174.22(7) . . . . ?
C14 C9 C10 C16 -179.42(8) . . . . ?
P1 C9 C10 C16 7.29(11) . . . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2076655'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H66 O2 P2'
_chemical_formula_weight         809.00

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

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

_cell_length_a                   8.0813(5)
_cell_length_b                   16.1671(10)
_cell_length_c                   18.5093(12)
_cell_angle_alpha                105.941(4)
_cell_angle_beta                 98.394(4)
_cell_angle_gamma                99.524(4)
_cell_volume                     2246.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7127
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      25.0

_exptl_crystal_description       wire
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27904
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.168
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7127
_reflns_number_gt                5413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+15.7178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7127
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2192
_refine_ls_wR_factor_gt          0.2107
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.27397(17) 0.35337(9) 0.74302(8) 0.0124(3) Uani 1 1 d . . . . .
P2 P 0.01952(19) 0.76775(9) 0.72033(9) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.1355(5) 0.3867(2) 0.7047(2) 0.0162(9) Uani 1 1 d . . . . .
O2 O -0.1348(5) 0.7077(2) 0.7264(2) 0.0222(9) Uani 1 1 d . . . . .
C8 C 0.8737(8) 0.6682(4) 0.9088(4) 0.0267(15) Uani 1 1 d . . . . .
H8 H 0.976496 0.646963 0.917956 0.040 Uiso 1 1 calc R U . . .
H7 H 0.852233 0.701488 0.956783 0.040 Uiso 1 1 calc R U . . .
H6 H 0.887182 0.705238 0.876506 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7257(7) 0.5915(4) 0.8700(3) 0.0197(13) Uani 1 1 d . . . . .
C5 C 0.6753(7) 0.5305(3) 0.9069(3) 0.0171(13) Uani 1 1 d . . . . .
H2 H 0.732409 0.538850 0.956594 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5424(7) 0.4572(3) 0.8719(3) 0.0161(12) Uani 1 1 d . . . . .
C1 C 0.4536(7) 0.4446(3) 0.7977(3) 0.0135(12) Uani 1 1 d . . . . .
C10 C 0.1825(7) 0.2971(3) 0.8066(3) 0.0145(12) Uani 1 1 d . . . . .
C15 C 0.1964(7) 0.2120(3) 0.8080(3) 0.0144(12) Uani 1 1 d . . . . .
C14 C 0.0928(7) 0.1708(3) 0.8484(3) 0.0186(13) Uani 1 1 d . . . . .
H13 H 0.100748 0.114155 0.848780 0.022 Uiso 1 1 calc R U . . .
C13 C -0.0201(7) 0.2106(4) 0.8874(3) 0.0192(13) Uani 1 1 d . . . . .
C17 C -0.1332(8) 0.1630(4) 0.9281(4) 0.0282(15) Uani 1 1 d . . . . .
H18 H -0.243908 0.136991 0.895361 0.042 Uiso 1 1 calc R U . . .
H19 H -0.145498 0.204106 0.974521 0.042 Uiso 1 1 calc R U . . .
H17 H -0.082222 0.117718 0.940358 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3200(7) 0.1616(3) 0.7718(4) 0.0193(13) Uani 1 1 d . . . . .
H21 H 0.273002 0.133343 0.718208 0.029 Uiso 1 1 calc R U . . .
H20 H 0.338870 0.117798 0.796350 0.029 Uiso 1 1 calc R U . . .
H22 H 0.426844 0.201474 0.777929 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0753(7) 0.3407(3) 0.8507(3) 0.0147(12) Uani 1 1 d . . . . .
C12 C -0.0244(7) 0.2961(4) 0.8888(3) 0.0176(13) Uani 1 1 d . . . . .
H12 H -0.096910 0.324747 0.916395 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0663(7) 0.4356(3) 0.8608(4) 0.0190(13) Uani 1 1 d . . . . .
H14 H 0.010583 0.440866 0.813282 0.028 Uiso 1 1 calc R U . . .
H15 H 0.180099 0.471641 0.875766 0.028 Uiso 1 1 calc R U . . .
H16 H 0.002427 0.454736 0.899801 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3517(7) 0.2765(3) 0.6698(3) 0.0127(11) Uani 1 1 d . . . . .
C20 C 0.2246(6) 0.2171(3) 0.6087(3) 0.0131(11) Uani 1 1 d . . . . .
C25 C 0.0326(6) 0.2073(4) 0.6073(3) 0.0168(12) Uani 1 1 d . . . . .
H25 H -0.003703 0.257588 0.597725 0.025 Uiso 1 1 calc R U . . .
H26 H 0.010029 0.203276 0.655861 0.025 Uiso 1 1 calc R U . . .
H27 H -0.029080 0.154849 0.567381 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2732(7) 0.1647(3) 0.5458(3) 0.0168(12) Uani 1 1 d . . . . .
H23 H 0.188418 0.125197 0.506198 0.020 Uiso 1 1 calc R U . . .
C22 C 0.4425(7) 0.1689(4) 0.5396(3) 0.0175(13) Uani 1 1 d . . . . .
C26 C 0.4931(8) 0.1138(4) 0.4702(4) 0.0283(15) Uani 1 1 d . . . . .
H28 H 0.459573 0.052657 0.466053 0.042 Uiso 1 1 calc R U . . .
H30 H 0.614935 0.129510 0.475000 0.042 Uiso 1 1 calc R U . . .
H29 H 0.436946 0.124195 0.425078 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5651(7) 0.2254(3) 0.6005(3) 0.0142(12) Uani 1 1 d . . . . .
H24 H 0.679790 0.228323 0.597620 0.017 Uiso 1 1 calc R U . . .
C24 C 0.5262(7) 0.2786(3) 0.6663(3) 0.0128(11) Uani 1 1 d . . . . .
C27 C 0.6776(7) 0.3312(4) 0.7302(3) 0.0180(13) Uani 1 1 d . . . . .
H31 H 0.779085 0.310869 0.719262 0.027 Uiso 1 1 calc R U . . .
H33 H 0.656552 0.323469 0.777865 0.027 Uiso 1 1 calc R U . . .
H32 H 0.693096 0.392446 0.733784 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6365(7) 0.5781(3) 0.7961(3) 0.0184(13) Uani 1 1 d . . . . .
H1 H 0.668004 0.618729 0.770835 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5022(7) 0.5061(3) 0.7586(3) 0.0151(12) Uani 1 1 d . . . . .
C7 C 0.4260(7) 0.4960(4) 0.6764(3) 0.0190(13) Uani 1 1 d . . . . .
H4 H 0.311067 0.505160 0.672855 0.028 Uiso 1 1 calc R U . . .
H3 H 0.424553 0.437802 0.644643 0.028 Uiso 1 1 calc R U . . .
H5 H 0.493899 0.538680 0.659302 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5118(7) 0.3931(4) 0.9176(3) 0.0167(12) Uani 1 1 d . . . . .
H11 H 0.598489 0.411590 0.963580 0.025 Uiso 1 1 calc R U . . .
H10 H 0.516531 0.335234 0.887229 0.025 Uiso 1 1 calc R U . . .
H9 H 0.401094 0.391939 0.930798 0.025 Uiso 1 1 calc R U . . .
C44 C 0.5589(9) 0.7903(5) 0.9992(4) 0.0341(16) Uani 1 1 d . . . . .
H50 H 0.514185 0.810811 1.044597 0.051 Uiso 1 1 calc R U . . .
H51 H 0.664130 0.830030 1.002460 0.051 Uiso 1 1 calc R U . . .
H52 H 0.580081 0.732605 0.994806 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4316(7) 0.7865(4) 0.9302(4) 0.0216(13) Uani 1 1 d . . . . .
C41 C 0.3354(7) 0.7079(4) 0.8795(4) 0.0213(14) Uani 1 1 d . . . . .
H46 H 0.351039 0.655571 0.888290 0.026 Uiso 1 1 calc R U . . .
C42 C 0.2171(7) 0.7039(4) 0.8162(4) 0.0199(13) Uani 1 1 d . . . . .
C37 C 0.1931(7) 0.7831(4) 0.8015(3) 0.0192(13) Uani 1 1 d . . . . .
C28 C -0.0389(7) 0.8737(4) 0.7209(3) 0.0190(13) Uani 1 1 d . . . . .
C29 C 0.0047(7) 0.9218(4) 0.6716(3) 0.0194(13) Uani 1 1 d . . . . .
C30 C -0.0793(7) 0.9900(4) 0.6665(3) 0.0205(13) Uani 1 1 d . . . . .
H34 H -0.050746 1.022148 0.633715 0.025 Uiso 1 1 calc R U . . .
C31 C -0.2045(7) 1.0113(3) 0.7089(3) 0.0178(13) Uani 1 1 d . . . . .
C35 C -0.2968(8) 1.0827(4) 0.7009(4) 0.0288(15) Uani 1 1 d . . . . .
H40 H -0.413350 1.066383 0.705851 0.043 Uiso 1 1 calc R U . . .
H39 H -0.294853 1.090681 0.651492 0.043 Uiso 1 1 calc R U . . .
H41 H -0.241100 1.136783 0.740299 0.043 Uiso 1 1 calc R U . . .
C46 C 0.0845(7) 0.7199(3) 0.6302(4) 0.0198(13) Uani 1 1 d . . . . .
C51 C -0.0501(7) 0.6794(4) 0.5655(3) 0.0196(13) Uani 1 1 d . . . . .
C54 C -0.2355(7) 0.6862(4) 0.5651(4) 0.0247(14) Uani 1 1 d . . . . .
H64 H -0.297896 0.668342 0.513090 0.037 Uiso 1 1 calc R U . . .
H66 H -0.239965 0.745972 0.590192 0.037 Uiso 1 1 calc R U . . .
H65 H -0.285885 0.648470 0.591736 0.037 Uiso 1 1 calc R U . . .
C50 C -0.0154(7) 0.6311(3) 0.4976(3) 0.0192(13) Uani 1 1 d . . . . .
H57 H -0.105365 0.605396 0.455510 0.023 Uiso 1 1 calc R U . . .
C49 C 0.1492(7) 0.6190(3) 0.4893(3) 0.0172(13) Uani 1 1 d . . . . .
C53 C 0.1770(8) 0.5618(4) 0.4146(3) 0.0236(14) Uani 1 1 d . . . . .
H62 H 0.293852 0.578556 0.410217 0.035 Uiso 1 1 calc R U . . .
H63 H 0.102141 0.569186 0.372590 0.035 Uiso 1 1 calc R U . . .
H61 H 0.152591 0.501181 0.413331 0.035 Uiso 1 1 calc R U . . .
C48 C 0.2800(7) 0.6621(4) 0.5513(4) 0.0195(13) Uani 1 1 d . . . . .
H56 H 0.391216 0.657437 0.546260 0.023 Uiso 1 1 calc R U . . .
C47 C 0.2546(8) 0.7129(3) 0.6217(3) 0.0201(13) Uani 1 1 d . . . . .
C52 C 0.4121(8) 0.7565(4) 0.6836(4) 0.0261(15) Uani 1 1 d . . . . .
H59 H 0.419782 0.724087 0.719863 0.039 Uiso 1 1 calc R U . . .
H58 H 0.405260 0.815726 0.709269 0.039 Uiso 1 1 calc R U . . .
H60 H 0.511849 0.757469 0.661021 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4075(7) 0.8634(4) 0.9152(3) 0.0192(13) Uani 1 1 d . . . . .
H45 H 0.470933 0.916968 0.948802 0.023 Uiso 1 1 calc R U . . .
C38 C 0.2933(7) 0.8635(3) 0.8523(3) 0.0186(13) Uani 1 1 d . . . . .
C43 C 0.2874(8) 0.9525(4) 0.8405(4) 0.0262(14) Uani 1 1 d . . . . .
H48 H 0.184435 0.969661 0.853118 0.039 Uiso 1 1 calc R U . . .
H47 H 0.288886 0.948313 0.787818 0.039 Uiso 1 1 calc R U . . .
H49 H 0.385119 0.995726 0.872967 0.039 Uiso 1 1 calc R U . . .
C45 C 0.1241(8) 0.6133(4) 0.7649(4) 0.0241(14) Uani 1 1 d . . . . .
H53 H 0.183573 0.570198 0.776180 0.036 Uiso 1 1 calc R U . . .
H54 H 0.120054 0.610810 0.712211 0.036 Uiso 1 1 calc R U . . .
H55 H 0.009578 0.601210 0.773561 0.036 Uiso 1 1 calc R U . . .
C33 C -0.1550(7) 0.8990(4) 0.7688(3) 0.0214(13) Uani 1 1 d . . . . .
C32 C -0.2340(7) 0.9656(3) 0.7603(3) 0.0192(13) Uani 1 1 d . . . . .
H35 H -0.312298 0.980812 0.791057 0.023 Uiso 1 1 calc R U . . .
C36 C -0.1925(8) 0.8602(4) 0.8316(4) 0.0267(15) Uani 1 1 d . . . . .
H42 H -0.232793 0.901542 0.869277 0.040 Uiso 1 1 calc R U . . .
H44 H -0.089789 0.847653 0.855381 0.040 Uiso 1 1 calc R U . . .
H43 H -0.278660 0.806741 0.810094 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1382(8) 0.9066(4) 0.6232(4) 0.0239(14) Uani 1 1 d . . . . .
H36 H 0.238583 0.899385 0.653571 0.036 Uiso 1 1 calc R U . . .
H38 H 0.167568 0.956361 0.605194 0.036 Uiso 1 1 calc R U . . .
H37 H 0.093490 0.854525 0.580205 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.492(4) . ?
P1 C1 1.831(5) . ?
P1 C19 1.832(5) . ?
P1 C10 1.838(6) . ?
P2 O2 1.487(4) . ?
P2 C46 1.828(6) . ?
P2 C37 1.830(6) . ?
P2 C28 1.849(6) . ?
C8 C4 1.501(8) . ?
C8 H8 0.9600 . ?
C8 H7 0.9600 . ?
C8 H6 0.9600 . ?
C4 C5 1.387(8) . ?
C4 C3 1.390(9) . ?
C5 C6 1.390(7) . ?
C5 H2 0.9300 . ?
C6 C1 1.397(8) . ?
C6 C9 1.519(8) . ?
C1 C2 1.420(8) . ?
C10 C15 1.407(8) . ?
C10 C11 1.416(7) . ?
C15 C14 1.405(8) . ?
C15 C18 1.508(7) . ?
C14 C13 1.379(8) . ?
C14 H13 0.9300 . ?
C13 C12 1.381(8) . ?
C13 C17 1.511(8) . ?
C17 H18 0.9600 . ?
C17 H19 0.9600 . ?
C17 H17 0.9600 . ?
C18 H21 0.9600 . ?
C18 H20 0.9600 . ?
C18 H22 0.9600 . ?
C11 C12 1.386(8) . ?
C11 C16 1.509(8) . ?
C12 H12 0.9300 . ?
C16 H14 0.9600 . ?
C16 H15 0.9600 . ?
C16 H16 0.9600 . ?
C19 C20 1.412(7) . ?
C19 C24 1.417(7) . ?
C20 C21 1.390(7) . ?
C20 C25 1.529(7) . ?
C25 H25 0.9600 . ?
C25 H26 0.9600 . ?
C25 H27 0.9600 . ?
C21 C22 1.381(7) . ?
C21 H23 0.9300 . ?
C22 C23 1.377(8) . ?
C22 C26 1.503(7) . ?
C26 H28 0.9600 . ?
C26 H30 0.9600 . ?
C26 H29 0.9600 . ?
C23 C24 1.395(7) . ?
C23 H24 0.9300 . ?
C24 C27 1.516(7) . ?
C27 H31 0.9600 . ?
C27 H33 0.9600 . ?
C27 H32 0.9600 . ?
C3 C2 1.390(7) . ?
C3 H1 0.9300 . ?
C2 C7 1.510(8) . ?
C7 H4 0.9600 . ?
C7 H3 0.9600 . ?
C7 H5 0.9600 . ?
C9 H11 0.9600 . ?
C9 H10 0.9600 . ?
C9 H9 0.9600 . ?
C44 C40 1.499(9) . ?
C44 H50 0.9600 . ?
C44 H51 0.9600 . ?
C44 H52 0.9600 . ?
C40 C41 1.379(8) . ?
C40 C39 1.384(9) . ?
C41 C42 1.378(9) . ?
C41 H46 0.9300 . ?
C42 C37 1.417(8) . ?
C42 C45 1.509(8) . ?
C37 C38 1.410(8) . ?
C28 C29 1.399(9) . ?
C28 C33 1.415(8) . ?
C29 C30 1.404(8) . ?
C29 C34 1.508(7) . ?
C30 C31 1.399(8) . ?
C30 H34 0.9300 . ?
C31 C32 1.379(9) . ?
C31 C35 1.503(8) . ?
C35 H40 0.9600 . ?
C35 H39 0.9600 . ?
C35 H41 0.9600 . ?
C46 C51 1.413(8) . ?
C46 C47 1.425(8) . ?
C51 C50 1.380(8) . ?
C51 C54 1.520(8) . ?
C54 H64 0.9600 . ?
C54 H66 0.9600 . ?
C54 H65 0.9600 . ?
C50 C49 1.400(8) . ?
C50 H57 0.9300 . ?
C49 C48 1.372(8) . ?
C49 C53 1.510(7) . ?
C53 H62 0.9600 . ?
C53 H63 0.9600 . ?
C53 H61 0.9600 . ?
C48 C47 1.401(8) . ?
C48 H56 0.9300 . ?
C47 C52 1.504(8) . ?
C52 H59 0.9600 . ?
C52 H58 0.9600 . ?
C52 H60 0.9600 . ?
C39 C38 1.376(9) . ?
C39 H45 0.9300 . ?
C38 C43 1.521(8) . ?
C43 H48 0.9600 . ?
C43 H47 0.9600 . ?
C43 H49 0.9600 . ?
C45 H53 0.9600 . ?
C45 H54 0.9600 . ?
C45 H55 0.9600 . ?
C33 C32 1.372(9) . ?
C33 C36 1.508(9) . ?
C32 H35 0.9300 . ?
C36 H42 0.9600 . ?
C36 H44 0.9600 . ?
C36 H43 0.9600 . ?
C34 H36 0.9600 . ?
C34 H38 0.9600 . ?
C34 H37 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 110.4(2) . . ?
O1 P1 C19 109.1(2) . . ?
C1 P1 C19 108.4(2) . . ?
O1 P1 C10 107.8(2) . . ?
C1 P1 C10 110.7(3) . . ?
C19 P1 C10 110.5(2) . . ?
O2 P2 C46 109.3(2) . . ?
O2 P2 C37 109.3(3) . . ?
C46 P2 C37 110.0(3) . . ?
O2 P2 C28 107.7(2) . . ?
C46 P2 C28 109.5(3) . . ?
C37 P2 C28 110.9(3) . . ?
C4 C8 H8 109.5 . . ?
C4 C8 H7 109.5 . . ?
H8 C8 H7 109.5 . . ?
C4 C8 H6 109.5 . . ?
H8 C8 H6 109.5 . . ?
H7 C8 H6 109.5 . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 C8 120.5(6) . . ?
C3 C4 C8 121.8(5) . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 H2 118.9 . . ?
C6 C5 H2 118.9 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C9 115.7(5) . . ?
C1 C6 C9 124.7(5) . . ?
C6 C1 C2 119.6(5) . . ?
C6 C1 P1 125.9(4) . . ?
C2 C1 P1 114.6(4) . . ?
C15 C10 C11 119.0(5) . . ?
C15 C10 P1 125.0(4) . . ?
C11 C10 P1 115.7(4) . . ?
C14 C15 C10 118.4(5) . . ?
C14 C15 C18 116.4(5) . . ?
C10 C15 C18 125.1(5) . . ?
C13 C14 C15 122.9(5) . . ?
C13 C14 H13 118.6 . . ?
C15 C14 H13 118.6 . . ?
C14 C13 C12 117.6(5) . . ?
C14 C13 C17 121.2(5) . . ?
C12 C13 C17 121.2(5) . . ?
C13 C17 H18 109.5 . . ?
C13 C17 H19 109.5 . . ?
H18 C17 H19 109.5 . . ?
C13 C17 H17 109.5 . . ?
H18 C17 H17 109.5 . . ?
H19 C17 H17 109.5 . . ?
C15 C18 H21 109.5 . . ?
C15 C18 H20 109.5 . . ?
H21 C18 H20 109.5 . . ?
C15 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
H20 C18 H22 109.5 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 C16 117.1(5) . . ?
C10 C11 C16 123.4(5) . . ?
C13 C12 C11 122.4(5) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C11 C16 H14 109.5 . . ?
C11 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C11 C16 H16 109.5 . . ?
H14 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 P1 115.8(4) . . ?
C24 C19 P1 125.2(4) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 C25 117.2(5) . . ?
C19 C20 C25 123.3(4) . . ?
C20 C25 H25 109.5 . . ?
C20 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C20 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C22 C21 C20 122.5(5) . . ?
C22 C21 H23 118.7 . . ?
C20 C21 H23 118.7 . . ?
C23 C22 C21 117.3(5) . . ?
C23 C22 C26 120.7(5) . . ?
C21 C22 C26 122.0(5) . . ?
C22 C26 H28 109.5 . . ?
C22 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
C22 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
H30 C26 H29 109.5 . . ?
C22 C23 C24 123.4(5) . . ?
C22 C23 H24 118.3 . . ?
C24 C23 H24 118.3 . . ?
C23 C24 C19 118.5(5) . . ?
C23 C24 C27 116.1(4) . . ?
C19 C24 C27 125.4(5) . . ?
C24 C27 H31 109.5 . . ?
C24 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
C24 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
H33 C27 H32 109.5 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H1 118.7 . . ?
C4 C3 H1 118.7 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 C7 116.8(5) . . ?
C1 C2 C7 124.5(5) . . ?
C2 C7 H4 109.5 . . ?
C2 C7 H3 109.5 . . ?
H4 C7 H3 109.5 . . ?
C2 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
H3 C7 H5 109.5 . . ?
C6 C9 H11 109.5 . . ?
C6 C9 H10 109.5 . . ?
H11 C9 H10 109.5 . . ?
C6 C9 H9 109.5 . . ?
H11 C9 H9 109.5 . . ?
H10 C9 H9 109.5 . . ?
C40 C44 H50 109.5 . . ?
C40 C44 H51 109.5 . . ?
H50 C44 H51 109.5 . . ?
C40 C44 H52 109.5 . . ?
H50 C44 H52 109.5 . . ?
H51 C44 H52 109.5 . . ?
C41 C40 C39 117.5(6) . . ?
C41 C40 C44 122.4(6) . . ?
C39 C40 C44 120.1(5) . . ?
C42 C41 C40 122.7(6) . . ?
C42 C41 H46 118.7 . . ?
C40 C41 H46 118.7 . . ?
C41 C42 C37 119.4(5) . . ?
C41 C42 C45 116.8(5) . . ?
C37 C42 C45 123.8(6) . . ?
C38 C37 C42 118.2(6) . . ?
C38 C37 P2 127.4(5) . . ?
C42 C37 P2 114.2(4) . . ?
C29 C28 C33 119.8(5) . . ?
C29 C28 P2 124.9(4) . . ?
C33 C28 P2 114.7(4) . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 C34 124.7(5) . . ?
C30 C29 C34 116.7(5) . . ?
C31 C30 C29 122.3(6) . . ?
C31 C30 H34 118.9 . . ?
C29 C30 H34 118.9 . . ?
C32 C31 C30 116.5(5) . . ?
C32 C31 C35 121.9(5) . . ?
C30 C31 C35 121.5(6) . . ?
C31 C35 H40 109.5 . . ?
C31 C35 H39 109.5 . . ?
H40 C35 H39 109.5 . . ?
C31 C35 H41 109.5 . . ?
H40 C35 H41 109.5 . . ?
H39 C35 H41 109.5 . . ?
C51 C46 C47 118.3(5) . . ?
C51 C46 P2 115.8(4) . . ?
C47 C46 P2 125.6(5) . . ?
C50 C51 C46 119.7(5) . . ?
C50 C51 C54 116.4(5) . . ?
C46 C51 C54 123.9(5) . . ?
C51 C54 H64 109.5 . . ?
C51 C54 H66 109.5 . . ?
H64 C54 H66 109.5 . . ?
C51 C54 H65 109.5 . . ?
H64 C54 H65 109.5 . . ?
H66 C54 H65 109.5 . . ?
C51 C50 C49 122.9(6) . . ?
C51 C50 H57 118.6 . . ?
C49 C50 H57 118.6 . . ?
C48 C49 C50 116.9(5) . . ?
C48 C49 C53 123.0(5) . . ?
C50 C49 C53 120.2(5) . . ?
C49 C53 H62 109.5 . . ?
C49 C53 H63 109.5 . . ?
H62 C53 H63 109.5 . . ?
C49 C53 H61 109.5 . . ?
H62 C53 H61 109.5 . . ?
H63 C53 H61 109.5 . . ?
C49 C48 C47 123.3(5) . . ?
C49 C48 H56 118.4 . . ?
C47 C48 H56 118.4 . . ?
C48 C47 C46 118.7(5) . . ?
C48 C47 C52 116.5(5) . . ?
C46 C47 C52 124.7(5) . . ?
C47 C52 H59 109.5 . . ?
C47 C52 H58 109.5 . . ?
H59 C52 H58 109.5 . . ?
C47 C52 H60 109.5 . . ?
H59 C52 H60 109.5 . . ?
H58 C52 H60 109.5 . . ?
C38 C39 C40 122.5(5) . . ?
C38 C39 H45 118.8 . . ?
C40 C39 H45 118.8 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 C43 116.8(5) . . ?
C37 C38 C43 123.4(6) . . ?
C38 C43 H48 109.5 . . ?
C38 C43 H47 109.5 . . ?
H48 C43 H47 109.5 . . ?
C38 C43 H49 109.5 . . ?
H48 C43 H49 109.5 . . ?
H47 C43 H49 109.5 . . ?
C42 C45 H53 109.5 . . ?
C42 C45 H54 109.5 . . ?
H53 C45 H54 109.5 . . ?
C42 C45 H55 109.5 . . ?
H53 C45 H55 109.5 . . ?
H54 C45 H55 109.5 . . ?
C32 C33 C28 118.5(6) . . ?
C32 C33 C36 117.2(5) . . ?
C28 C33 C36 124.3(6) . . ?
C33 C32 C31 124.0(5) . . ?
C33 C32 H35 118.0 . . ?
C31 C32 H35 118.0 . . ?
C33 C36 H42 109.5 . . ?
C33 C36 H44 109.5 . . ?
H42 C36 H44 109.5 . . ?
C33 C36 H43 109.5 . . ?
H42 C36 H43 109.5 . . ?
H44 C36 H43 109.5 . . ?
C29 C34 H36 109.5 . . ?
C29 C34 H38 109.5 . . ?
H36 C34 H38 109.5 . . ?
C29 C34 H37 109.5 . . ?
H36 C34 H37 109.5 . . ?
H38 C34 H37 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
C3 C4 C5 C6 0.9(8) . . . . ?
C8 C4 C5 C6 -178.0(5) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
C4 C5 C6 C9 175.6(5) . . . . ?
C5 C6 C1 C2 1.0(7) . . . . ?
C9 C6 C1 C2 -175.3(5) . . . . ?
C5 C6 C1 P1 -179.2(4) . . . . ?
C9 C6 C1 P1 4.5(7) . . . . ?
O1 P1 C1 C6 135.7(4) . . . . ?
C19 P1 C1 C6 -104.8(5) . . . . ?
C10 P1 C1 C6 16.5(5) . . . . ?
O1 P1 C1 C2 -44.4(4) . . . . ?
C19 P1 C1 C2 75.1(4) . . . . ?
C10 P1 C1 C2 -163.6(4) . . . . ?
O1 P1 C10 C15 129.5(5) . . . . ?
C1 P1 C10 C15 -109.7(5) . . . . ?
C19 P1 C10 C15 10.3(6) . . . . ?
O1 P1 C10 C11 -43.4(5) . . . . ?
C1 P1 C10 C11 77.4(5) . . . . ?
C19 P1 C10 C11 -162.5(4) . . . . ?
C11 C10 C15 C14 4.9(8) . . . . ?
P1 C10 C15 C14 -167.7(4) . . . . ?
C11 C10 C15 C18 -172.5(5) . . . . ?
P1 C10 C15 C18 14.9(9) . . . . ?
C10 C15 C14 C13 -0.8(9) . . . . ?
C18 C15 C14 C13 176.8(5) . . . . ?
C15 C14 C13 C12 -2.7(9) . . . . ?
C15 C14 C13 C17 178.1(6) . . . . ?
C15 C10 C11 C12 -5.5(8) . . . . ?
P1 C10 C11 C12 167.8(4) . . . . ?
C15 C10 C11 C16 172.7(6) . . . . ?
P1 C10 C11 C16 -14.0(7) . . . . ?
C14 C13 C12 C11 2.2(9) . . . . ?
C17 C13 C12 C11 -178.6(6) . . . . ?
C10 C11 C12 C13 1.9(9) . . . . ?
C16 C11 C12 C13 -176.4(6) . . . . ?
O1 P1 C19 C20 -41.7(5) . . . . ?
C1 P1 C19 C20 -162.0(4) . . . . ?
C10 P1 C19 C20 76.6(5) . . . . ?
O1 P1 C19 C24 131.5(5) . . . . ?
C1 P1 C19 C24 11.2(6) . . . . ?
C10 P1 C19 C24 -110.2(5) . . . . ?
C24 C19 C20 C21 -2.2(8) . . . . ?
P1 C19 C20 C21 171.4(4) . . . . ?
C24 C19 C20 C25 178.3(5) . . . . ?
P1 C19 C20 C25 -8.0(8) . . . . ?
C19 C20 C21 C22 -0.9(9) . . . . ?
C25 C20 C21 C22 178.6(6) . . . . ?
C20 C21 C22 C23 2.5(9) . . . . ?
C20 C21 C22 C26 -178.1(6) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C26 C22 C23 C24 179.6(6) . . . . ?
C22 C23 C24 C19 -2.0(9) . . . . ?
C22 C23 C24 C27 175.2(6) . . . . ?
C20 C19 C24 C23 3.6(8) . . . . ?
P1 C19 C24 C23 -169.5(4) . . . . ?
C20 C19 C24 C27 -173.3(5) . . . . ?
P1 C19 C24 C27 13.6(8) . . . . ?
C5 C4 C3 C2 -0.6(8) . . . . ?
C8 C4 C3 C2 178.2(5) . . . . ?
C4 C3 C2 C1 0.6(8) . . . . ?
C4 C3 C2 C7 -175.4(5) . . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
P1 C1 C2 C3 179.4(4) . . . . ?
C6 C1 C2 C7 174.9(5) . . . . ?
P1 C1 C2 C7 -5.0(7) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C44 C40 C41 C42 179.4(5) . . . . ?
C40 C41 C42 C37 0.7(8) . . . . ?
C40 C41 C42 C45 178.7(5) . . . . ?
C41 C42 C37 C38 0.5(8) . . . . ?
C45 C42 C37 C38 -177.3(5) . . . . ?
C41 C42 C37 P2 -175.1(4) . . . . ?
C45 C42 C37 P2 7.1(7) . . . . ?
O2 P2 C37 C38 -128.5(5) . . . . ?
C46 P2 C37 C38 111.5(5) . . . . ?
C28 P2 C37 C38 -9.9(6) . . . . ?
O2 P2 C37 C42 46.7(5) . . . . ?
C46 P2 C37 C42 -73.4(5) . . . . ?
C28 P2 C37 C42 165.3(4) . . . . ?
O2 P2 C28 C29 -135.4(5) . . . . ?
C46 P2 C28 C29 -16.6(6) . . . . ?
C37 P2 C28 C29 105.0(5) . . . . ?
O2 P2 C28 C33 35.9(5) . . . . ?
C46 P2 C28 C33 154.7(4) . . . . ?
C37 P2 C28 C33 -83.7(5) . . . . ?
C33 C28 C29 C30 -5.1(8) . . . . ?
P2 C28 C29 C30 165.8(4) . . . . ?
C33 C28 C29 C34 174.2(5) . . . . ?
P2 C28 C29 C34 -14.9(8) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C34 C29 C30 C31 -179.3(5) . . . . ?
C29 C30 C31 C32 4.1(8) . . . . ?
C29 C30 C31 C35 -178.1(5) . . . . ?
O2 P2 C46 C51 40.8(5) . . . . ?
C37 P2 C46 C51 160.9(4) . . . . ?
C28 P2 C46 C51 -77.0(5) . . . . ?
O2 P2 C46 C47 -132.8(5) . . . . ?
C37 P2 C46 C47 -12.8(6) . . . . ?
C28 P2 C46 C47 109.4(5) . . . . ?
C47 C46 C51 C50 3.0(9) . . . . ?
P2 C46 C51 C50 -171.1(4) . . . . ?
C47 C46 C51 C54 -176.2(6) . . . . ?
P2 C46 C51 C54 9.6(8) . . . . ?
C46 C51 C50 C49 0.7(9) . . . . ?
C54 C51 C50 C49 -180.0(6) . . . . ?
C51 C50 C49 C48 -3.7(9) . . . . ?
C51 C50 C49 C53 177.0(5) . . . . ?
C50 C49 C48 C47 3.1(9) . . . . ?
C53 C49 C48 C47 -177.7(5) . . . . ?
C49 C48 C47 C46 0.5(9) . . . . ?
C49 C48 C47 C52 -179.5(6) . . . . ?
C51 C46 C47 C48 -3.6(9) . . . . ?
P2 C46 C47 C48 169.9(4) . . . . ?
C51 C46 C47 C52 176.4(6) . . . . ?
P2 C46 C47 C52 -10.1(9) . . . . ?
C41 C40 C39 C38 -0.2(8) . . . . ?
C44 C40 C39 C38 179.5(5) . . . . ?
C40 C39 C38 C37 1.4(8) . . . . ?
C40 C39 C38 C43 -176.6(5) . . . . ?
C42 C37 C38 C39 -1.5(8) . . . . ?
P2 C37 C38 C39 173.5(4) . . . . ?
C42 C37 C38 C43 176.4(5) . . . . ?
P2 C37 C38 C43 -8.7(8) . . . . ?
C29 C28 C33 C32 5.9(8) . . . . ?
P2 C28 C33 C32 -165.9(4) . . . . ?
C29 C28 C33 C36 -171.2(6) . . . . ?
P2 C28 C33 C36 16.9(7) . . . . ?
C28 C33 C32 C31 -1.6(9) . . . . ?
C36 C33 C32 C31 175.8(5) . . . . ?
C30 C31 C32 C33 -3.3(8) . . . . ?
C35 C31 C32 C33 179.0(5) . . . . ?

_refine_diff_density_max         1.839
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2076604'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-10 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 O P'
_chemical_formula_weight         362.42

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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

_cell_length_a                   14.5808(7)
_cell_length_b                   8.1047(4)
_cell_length_c                   32.6131(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3854.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    5879
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      30.6

_exptl_crystal_description       Plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56137
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         30.635
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5879
_reflns_number_gt                4929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+1.9200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5879
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002

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 0.50475(2) 0.39456(3) 0.63665(2) 0.00894(8) Uani 1 1 d . . . . .
O1 O 0.45353(5) 0.54184(10) 0.65155(2) 0.01287(16) Uani 1 1 d . . . . .
C20 C 0.70690(9) 0.56713(16) 0.53552(4) 0.0187(2) Uani 1 1 d . . . . .
H20 H 0.745500 0.601934 0.514528 0.022 Uiso 1 1 calc R U . . .
C19 C 0.61664(9) 0.61863(15) 0.53669(3) 0.0168(2) Uani 1 1 d . . . . .
H19 H 0.594840 0.688642 0.516305 0.020 Uiso 1 1 calc R U . . .
C18 C 0.55758(8) 0.56769(14) 0.56783(3) 0.0130(2) Uani 1 1 d . . . . .
C17 C 0.59051(7) 0.45932(13) 0.59876(3) 0.01027(19) Uani 1 1 d . . . . .
C1 C 0.55699(8) 0.28864(14) 0.68028(3) 0.0117(2) Uani 1 1 d . . . . .
C2 C 0.59861(8) 0.39345(14) 0.70969(3) 0.0133(2) Uani 1 1 d . . . . .
C3 C 0.62794(9) 0.32773(15) 0.74681(3) 0.0178(2) Uani 1 1 d . . . . .
H1 H 0.655033 0.396554 0.766152 0.021 Uiso 1 1 calc R U . . .
C4 C 0.61752(9) 0.16166(16) 0.75548(4) 0.0208(3) Uani 1 1 d . . . . .
H2 H 0.634573 0.120291 0.780967 0.025 Uiso 1 1 calc R U . . .
C12 C 0.28427(8) 0.07686(17) 0.57181(4) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.237238 0.021397 0.558352 0.025 Uiso 1 1 calc R U . . .
C11 C 0.26844(8) 0.15076(16) 0.60938(4) 0.0192(2) Uani 1 1 d . . . . .
H10 H 0.210779 0.142281 0.621388 0.023 Uiso 1 1 calc R U . . .
C10 C 0.33751(8) 0.23773(14) 0.62952(3) 0.0138(2) Uani 1 1 d . . . . .
C9 C 0.42455(7) 0.25490(13) 0.61069(3) 0.01019(19) Uani 1 1 d . . . . .
C14 C 0.44176(7) 0.17248(14) 0.57318(3) 0.0111(2) Uani 1 1 d . . . . .
C16 C 0.53408(8) 0.16134(16) 0.55246(3) 0.0160(2) Uani 1 1 d . . . . .
H16 H 0.535388 0.066405 0.534871 0.024 Uiso 1 1 calc R U . . .
H18 H 0.581218 0.151496 0.572866 0.024 Uiso 1 1 calc R U . . .
H17 H 0.544361 0.259051 0.536470 0.024 Uiso 1 1 calc R U . . .
C13 C 0.37054(8) 0.08612(15) 0.55444(3) 0.0155(2) Uani 1 1 d . . . . .
H12 H 0.381371 0.033336 0.529584 0.019 Uiso 1 1 calc R U . . .
C23 C 0.46033(8) 0.63096(16) 0.56582(4) 0.0190(2) Uani 1 1 d . . . . .
H22 H 0.450610 0.709874 0.587335 0.028 Uiso 1 1 calc R U . . .
H23 H 0.418452 0.540523 0.569094 0.028 Uiso 1 1 calc R U . . .
H24 H 0.450077 0.682743 0.539742 0.028 Uiso 1 1 calc R U . . .
C21 C 0.73922(8) 0.46340(15) 0.56585(3) 0.0160(2) Uani 1 1 d . . . . .
H21 H 0.800046 0.429064 0.564964 0.019 Uiso 1 1 calc R U . . .
C22 C 0.68326(8) 0.40856(13) 0.59782(3) 0.0121(2) Uani 1 1 d . . . . .
C24 C 0.72869(8) 0.29817(15) 0.62898(4) 0.0166(2) Uani 1 1 d . . . . .
H25 H 0.788794 0.268398 0.619511 0.025 Uiso 1 1 calc R U . . .
H27 H 0.692555 0.200255 0.632646 0.025 Uiso 1 1 calc R U . . .
H26 H 0.733660 0.355538 0.654640 0.025 Uiso 1 1 calc R U . . .
C5 C 0.58164(9) 0.05798(15) 0.72604(4) 0.0187(2) Uani 1 1 d . . . . .
H3 H 0.577537 -0.054358 0.731561 0.022 Uiso 1 1 calc R U . . .
C6 C 0.55133(8) 0.11693(14) 0.68820(3) 0.0143(2) Uani 1 1 d . . . . .
C8 C 0.51674(10) -0.01204(15) 0.65838(4) 0.0219(3) Uani 1 1 d . . . . .
H7 H 0.533527 -0.119827 0.668010 0.033 Uiso 1 1 calc R U . . .
H9 H 0.543581 0.006583 0.631905 0.033 Uiso 1 1 calc R U . . .
H8 H 0.451192 -0.004656 0.656331 0.033 Uiso 1 1 calc R U . . .
C7 C 0.61518(9) 0.57541(14) 0.70299(4) 0.0171(2) Uani 1 1 d . . . . .
H5 H 0.560775 0.636012 0.709913 0.026 Uiso 1 1 calc R U . . .
H4 H 0.630346 0.594533 0.674744 0.026 Uiso 1 1 calc R U . . .
H6 H 0.664970 0.611337 0.720060 0.026 Uiso 1 1 calc R U . . .
C15 C 0.31478(9) 0.30115(17) 0.67191(4) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.298962 0.415954 0.670334 0.031 Uiso 1 1 calc R U . . .
H14 H 0.367043 0.287616 0.689491 0.031 Uiso 1 1 calc R U . . .
H15 H 0.263888 0.240146 0.682820 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4895(8) . ?
P1 C1 1.8280(11) . ?
P1 C17 1.8347(11) . ?
P1 C9 1.8346(11) . ?
C20 C19 1.3812(18) . ?
C20 C21 1.3812(17) . ?
C20 H20 0.9300 . ?
C19 C18 1.3940(15) . ?
C19 H19 0.9300 . ?
C18 C17 1.4212(15) . ?
C18 C23 1.5092(16) . ?
C17 C22 1.4139(15) . ?
C1 C6 1.4178(16) . ?
C1 C2 1.4178(15) . ?
C2 C3 1.3901(15) . ?
C2 C7 1.5103(16) . ?
C3 C4 1.3837(17) . ?
C3 H1 0.9300 . ?
C4 C5 1.3791(17) . ?
C4 H2 0.9300 . ?
C12 C13 1.3816(16) . ?
C12 C11 1.3832(17) . ?
C12 H11 0.9300 . ?
C11 C10 1.3938(16) . ?
C11 H10 0.9300 . ?
C10 C9 1.4167(15) . ?
C10 C15 1.5116(16) . ?
C9 C14 1.4162(14) . ?
C14 C13 1.3935(15) . ?
C14 C16 1.5088(15) . ?
C16 H16 0.9600 . ?
C16 H18 0.9600 . ?
C16 H17 0.9600 . ?
C13 H12 0.9300 . ?
C23 H22 0.9600 . ?
C23 H23 0.9600 . ?
C23 H24 0.9600 . ?
C21 C22 1.3965(15) . ?
C21 H21 0.9300 . ?
C22 C24 1.5074(16) . ?
C24 H25 0.9600 . ?
C24 H27 0.9600 . ?
C24 H26 0.9600 . ?
C5 C6 1.3953(16) . ?
C5 H3 0.9300 . ?
C6 C8 1.5140(17) . ?
C8 H7 0.9600 . ?
C8 H9 0.9600 . ?
C8 H8 0.9600 . ?
C7 H5 0.9600 . ?
C7 H4 0.9600 . ?
C7 H6 0.9600 . ?
C15 H13 0.9600 . ?
C15 H14 0.9600 . ?
C15 H15 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 109.36(5) . . ?
O1 P1 C17 109.40(5) . . ?
C1 P1 C17 112.00(5) . . ?
O1 P1 C9 108.99(5) . . ?
C1 P1 C9 109.58(5) . . ?
C17 P1 C9 107.47(5) . . ?
C19 C20 C21 119.29(11) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C19 C18 121.28(11) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C18 C17 119.43(10) . . ?
C19 C18 C23 116.62(10) . . ?
C17 C18 C23 123.94(10) . . ?
C22 C17 C18 119.19(10) . . ?
C22 C17 P1 125.68(8) . . ?
C18 C17 P1 115.13(8) . . ?
C6 C1 C2 119.33(10) . . ?
C6 C1 P1 125.34(8) . . ?
C2 C1 P1 115.06(8) . . ?
C3 C2 C1 119.43(10) . . ?
C3 C2 C7 116.80(10) . . ?
C1 C2 C7 123.76(10) . . ?
C4 C3 C2 121.12(11) . . ?
C4 C3 H1 119.4 . . ?
C2 C3 H1 119.4 . . ?
C5 C4 C3 119.48(11) . . ?
C5 C4 H2 120.3 . . ?
C3 C4 H2 120.3 . . ?
C13 C12 C11 119.45(11) . . ?
C13 C12 H11 120.3 . . ?
C11 C12 H11 120.3 . . ?
C12 C11 C10 121.06(11) . . ?
C12 C11 H10 119.5 . . ?
C10 C11 H10 119.5 . . ?
C11 C10 C9 119.51(10) . . ?
C11 C10 C15 116.40(10) . . ?
C9 C10 C15 124.02(10) . . ?
C14 C9 C10 119.13(10) . . ?
C14 C9 P1 125.22(8) . . ?
C10 C9 P1 115.57(8) . . ?
C13 C14 C9 118.93(10) . . ?
C13 C14 C16 116.00(10) . . ?
C9 C14 C16 124.97(10) . . ?
C14 C16 H16 109.5 . . ?
C14 C16 H18 109.5 . . ?
H16 C16 H18 109.5 . . ?
C14 C16 H17 109.5 . . ?
H16 C16 H17 109.5 . . ?
H18 C16 H17 109.5 . . ?
C12 C13 C14 121.73(10) . . ?
C12 C13 H12 119.1 . . ?
C14 C13 H12 119.1 . . ?
C18 C23 H22 109.5 . . ?
C18 C23 H23 109.5 . . ?
H22 C23 H23 109.5 . . ?
C18 C23 H24 109.5 . . ?
H22 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C20 C21 C22 121.95(11) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.84(10) . . ?
C21 C22 C24 115.82(10) . . ?
C17 C22 C24 125.34(10) . . ?
C22 C24 H25 109.5 . . ?
C22 C24 H27 109.5 . . ?
H25 C24 H27 109.5 . . ?
C22 C24 H26 109.5 . . ?
H25 C24 H26 109.5 . . ?
H27 C24 H26 109.5 . . ?
C4 C5 C6 121.83(11) . . ?
C4 C5 H3 119.1 . . ?
C6 C5 H3 119.1 . . ?
C5 C6 C1 118.61(10) . . ?
C5 C6 C8 115.92(10) . . ?
C1 C6 C8 125.45(10) . . ?
C6 C8 H7 109.5 . . ?
C6 C8 H9 109.5 . . ?
H7 C8 H9 109.5 . . ?
C6 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
H9 C8 H8 109.5 . . ?
C2 C7 H5 109.5 . . ?
C2 C7 H4 109.5 . . ?
H5 C7 H4 109.5 . . ?
C2 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
H4 C7 H6 109.5 . . ?
C10 C15 H13 109.5 . . ?
C10 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
C10 C15 H15 109.5 . . ?
H13 C15 H15 109.5 . . ?
H14 C15 H15 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
C21 C20 C19 C18 -0.12(18) . . . . ?
C20 C19 C18 C17 -0.66(18) . . . . ?
C20 C19 C18 C23 -179.64(11) . . . . ?
C19 C18 C17 C22 1.50(16) . . . . ?
C23 C18 C17 C22 -179.59(11) . . . . ?
C19 C18 C17 P1 -177.46(9) . . . . ?
C23 C18 C17 P1 1.44(15) . . . . ?
O1 P1 C17 C22 133.36(9) . . . . ?
C1 P1 C17 C22 11.95(11) . . . . ?
C9 P1 C17 C22 -108.44(10) . . . . ?
O1 P1 C17 C18 -47.75(9) . . . . ?
C1 P1 C17 C18 -169.16(8) . . . . ?
C9 P1 C17 C18 70.44(9) . . . . ?
O1 P1 C1 C6 131.13(10) . . . . ?
C17 P1 C1 C6 -107.43(10) . . . . ?
C9 P1 C1 C6 11.73(11) . . . . ?
O1 P1 C1 C2 -42.84(10) . . . . ?
C17 P1 C1 C2 78.60(9) . . . . ?
C9 P1 C1 C2 -162.24(8) . . . . ?
C6 C1 C2 C3 -3.97(17) . . . . ?
P1 C1 C2 C3 170.39(9) . . . . ?
C6 C1 C2 C7 174.87(11) . . . . ?
P1 C1 C2 C7 -10.77(15) . . . . ?
C1 C2 C3 C4 0.24(19) . . . . ?
C7 C2 C3 C4 -178.68(12) . . . . ?
C2 C3 C4 C5 3.3(2) . . . . ?
C13 C12 C11 C10 1.5(2) . . . . ?
C12 C11 C10 C9 1.88(19) . . . . ?
C12 C11 C10 C15 -175.11(12) . . . . ?
C11 C10 C9 C14 -4.83(17) . . . . ?
C15 C10 C9 C14 171.91(11) . . . . ?
C11 C10 C9 P1 172.08(9) . . . . ?
C15 C10 C9 P1 -11.19(15) . . . . ?
O1 P1 C9 C14 136.57(9) . . . . ?
C1 P1 C9 C14 -103.81(10) . . . . ?
C17 P1 C9 C14 18.11(11) . . . . ?
O1 P1 C9 C10 -40.13(10) . . . . ?
C1 P1 C9 C10 79.50(9) . . . . ?
C17 P1 C9 C10 -158.58(8) . . . . ?
C10 C9 C14 C13 4.39(16) . . . . ?
P1 C9 C14 C13 -172.19(9) . . . . ?
C10 C9 C14 C16 -171.74(11) . . . . ?
P1 C9 C14 C16 11.67(16) . . . . ?
C11 C12 C13 C14 -2.0(2) . . . . ?
C9 C14 C13 C12 -1.02(18) . . . . ?
C16 C14 C13 C12 175.46(12) . . . . ?
C19 C20 C21 C22 0.04(18) . . . . ?
C20 C21 C22 C17 0.82(17) . . . . ?
C20 C21 C22 C24 -179.03(11) . . . . ?
C18 C17 C22 C21 -1.57(16) . . . . ?
P1 C17 C22 C21 177.27(8) . . . . ?
C18 C17 C22 C24 178.26(10) . . . . ?
P1 C17 C22 C24 -2.89(16) . . . . ?
C3 C4 C5 C6 -3.1(2) . . . . ?
C4 C5 C6 C1 -0.67(19) . . . . ?
C4 C5 C6 C8 177.92(13) . . . . ?
C2 C1 C6 C5 4.16(17) . . . . ?
P1 C1 C6 C5 -169.58(9) . . . . ?
C2 C1 C6 C8 -174.28(12) . . . . ?
P1 C1 C6 C8 11.99(18) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_4
# Added during the CSD deposition process: Thursday 15 April 2021 03:42 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2077916'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_4                   
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Poor crystal quality
;
_vrf_PLAT220_4                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio
RESPONSE: Poor crystal quality
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H34 P'
_chemical_formula_weight         389.51

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'

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

_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.
;

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

_cell_length_a                   11.3108(9)
_cell_length_b                   11.8978(9)
_cell_length_c                   17.1822(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.240(4)
_cell_angle_gamma                90
_cell_volume                     2231.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3385
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      30.5

_exptl_crystal_description       rectangle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14427
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1973
_reflns_number_gt                1705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+14.7464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1973
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.1083
_refine_ls_wR_factor_ref         0.2512
_refine_ls_wR_factor_gt          0.2418
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          6.322
_refine_ls_shift/su_mean         0.071

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
P001 P 0.57989(17) 0.42424(13) 0.25936(10) 0.0262(5) Uani 0.5 1 d . . P . .
C002 C 0.4771(4) 0.3038(4) 0.4633(2) 0.0457(11) Uani 1 1 d . . . . .
H002 H 0.435034 0.320745 0.501609 0.055 Uiso 1 1 calc R U . . .
C003 C 0.4606(5) 0.3720(4) 0.3965(2) 0.0494(12) Uani 1 1 d . . . . .
C004 C 0.5907(4) 0.6285(4) 0.3050(3) 0.0534(13) Uani 1 1 d . . . . .
C005 C 0.500000 0.5690(4) 0.250000 0.056(2) Uani 1 2 d S T P . .
C006 C 0.5534(4) 0.2117(5) 0.4758(3) 0.0568(14) Uani 1 1 d . . . . .
C007 C 0.6024(6) 0.2549(4) 0.3511(3) 0.0674(17) Uani 1 1 d . . . . .
C008 C 0.6152(4) 0.1896(4) 0.4192(3) 0.0584(13) Uani 1 1 d . . . . .
H008 H 0.668011 0.128291 0.426879 0.070 Uiso 1 1 calc R U . . .
C009 C 0.5878(5) 0.7445(4) 0.3044(3) 0.0607(14) Uani 1 1 d . . . . .
H009 H 0.647478 0.783589 0.342263 0.073 Uiso 1 1 calc R U . . .
C00F C 0.500000 0.936(2) 0.250000 0.30(3) Uani 1 2 d S T P . .
C00G C 0.5678(9) 0.1386(8) 0.5493(4) 0.137(4) Uani 1 1 d . . . . .
H00D H 0.517358 0.167203 0.581837 0.206 Uiso 1 1 calc R U . . .
H00E H 0.543201 0.063132 0.532813 0.206 Uiso 1 1 calc R U . . .
H00F H 0.651966 0.138771 0.580078 0.206 Uiso 1 1 calc R U . . .
C00E C 0.6794(8) 0.2194(5) 0.2948(5) 0.127(4) Uani 1 1 d . . . . .
H00G H 0.664226 0.269603 0.249488 0.191 Uiso 1 1 calc R U . . .
H00H H 0.764633 0.222127 0.323225 0.191 Uiso 1 1 calc R U . . .
H00I H 0.657891 0.144222 0.276151 0.191 Uiso 1 1 calc R U . . .
C00D C 0.6963(6) 0.5744(7) 0.3664(4) 0.118(3) Uani 1 1 d . . . . .
H00J H 0.689588 0.494150 0.361652 0.177 Uiso 1 1 calc R U . . .
H00K H 0.772355 0.598198 0.356737 0.177 Uiso 1 1 calc R U . . .
H00L H 0.694061 0.596660 0.419677 0.177 Uiso 1 1 calc R U . . .
C00C C 0.3732(9) 0.4680(6) 0.3888(5) 0.093(3) Uani 1 1 d . . . . .
C00A C 0.5243(7) 0.3468(3) 0.3389(3) 0.0720(19) Uani 1 1 d . . . . .
C00B C 0.500000 0.8038(5) 0.250000 0.067(2) Uani 1 2 d S T P . .
H3 H 0.335(6) 0.481(5) 0.332(4) 0.09(2) Uiso 1 1 d . . . . .
H1 H 0.344(7) 0.480(7) 0.429(5) 0.12(3) Uiso 1 1 d . . . . .
H2 H 0.417(5) 0.531(5) 0.396(3) 0.064(16) Uiso 1 1 d . . . . .
H5 H 0.541(2) 0.925(5) 0.251(2) -0.001(9) Uiso 1 1 d . . . . .
H6 H 0.489(12) 0.978(11) 0.307(7) 0.23(5) Uiso 1 1 d . . . . .


_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
P001 P001 1.751(4) 2_655 ?
P001 C00A 1.888(5) . ?
P001 C005 1.932(5) . ?
P001 C00A 2.010(6) 2_655 ?
C002 C006 1.376(7) . ?
C002 C003 1.378(6) . ?
C003 C00A 1.401(6) . ?
C003 C00C 1.493(8) . ?
C004 C009 1.380(7) . ?
C004 C005 1.392(6) . ?
C004 C00D 1.513(7) . ?
C006 C008 1.363(7) . ?
C006 C00G 1.507(7) . ?
C007 C008 1.380(7) . ?
C007 C00A 1.387(8) . ?
C007 C00E 1.522(7) . ?
C009 C00B 1.367(6) . ?
C00F C00B 1.57(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
P001 P001 C00A 67.0(2) 2_655 . ?
P001 P001 C005 63.07(9) 2_655 . ?
C00A P001 C005 104.92(18) . . ?
P001 P001 C00A 59.8(2) 2_655 2_655 ?
C00A P001 C00A 98.7(2) . 2_655 ?
C005 P001 C00A 100.40(17) . 2_655 ?
C006 C002 C003 122.7(4) . . ?
C002 C003 C00A 118.7(4) . . ?
C002 C003 C00C 117.8(6) . . ?
C00A C003 C00C 123.5(6) . . ?
C009 C004 C005 119.4(5) . . ?
C009 C004 C00D 116.3(6) . . ?
C005 C004 C00D 124.3(5) . . ?
C004 C005 C004 118.9(5) 2_655 . ?
C004 C005 P001 139.0(3) 2_655 . ?
C004 C005 P001 98.7(2) . . ?
C004 C005 P001 98.7(2) 2_655 2_655 ?
C004 C005 P001 139.0(3) . 2_655 ?
P001 C005 P001 53.87(18) . 2_655 ?
C008 C006 C002 117.4(4) . . ?
C008 C006 C00G 121.5(6) . . ?
C002 C006 C00G 121.0(6) . . ?
C008 C007 C00A 119.5(4) . . ?
C008 C007 C00E 115.7(6) . . ?
C00A C007 C00E 124.8(5) . . ?
C006 C008 C007 122.4(5) . . ?
C00B C009 C004 122.2(5) . . ?
C007 C00A C003 119.1(4) . . ?
C007 C00A P001 100.0(4) . . ?
C003 C00A P001 137.6(4) . . ?
C007 C00A P001 134.2(3) . 2_655 ?
C003 C00A P001 101.5(4) . 2_655 ?
P001 C00A P001 53.25(15) . 2_655 ?
C009 C00B C009 117.9(6) . 2_655 ?
C009 C00B C00F 121.1(3) . . ?
C009 C00B C00F 121.1(3) 2_655 . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2077851'
loop_
_audit_author_name
_audit_author_address
'SATYAM JENA'
;INDIAN INSTITUTE OF SCIENCE
India
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2022-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 P2'
_chemical_formula_weight         608.69

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

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

_cell_length_a                   10.8081(4)
_cell_length_b                   11.8962(5)
_cell_length_c                   14.0291(5)
_cell_angle_alpha                109.752(2)
_cell_angle_beta                 92.811(2)
_cell_angle_gamma                97.859(2)
_cell_volume                     1672.92(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    10041
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.6

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30433
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.550
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10041
_reflns_number_gt                8975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+1.3109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10041
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.97323(2) 0.58460(2) 0.89544(2) 0.01348(7) Uani 1 1 d . . . . .
P2 P 0.44357(2) 0.11740(2) 0.30617(2) 0.01218(7) Uani 1 1 d . . . . .
C18 C 1.03777(12) 0.36570(11) 0.56484(9) 0.0254(2) Uani 1 1 d . . . . .
H18 H 1.051372 0.320545 0.498900 0.030 Uiso 1 1 calc R U . . .
C17 C 0.92953(12) 0.41684(11) 0.58221(9) 0.0233(2) Uani 1 1 d . . . . .
H17 H 0.870649 0.406678 0.528127 0.028 Uiso 1 1 calc R U . . .
C16 C 0.90968(10) 0.48357(10) 0.68130(8) 0.01825(19) Uani 1 1 d . . . . .
H16 H 0.836950 0.517744 0.692958 0.022 Uiso 1 1 calc R U . . .
C15 C 0.99708(9) 0.50005(9) 0.76347(8) 0.01522(18) Uani 1 1 d . . . . .
C8 C 0.80629(9) 0.59808(9) 0.88756(7) 0.01346(17) Uani 1 1 d . . . . .
C9 C 0.76570(9) 0.70521(9) 0.88888(8) 0.01540(18) Uani 1 1 d . . . . .
H9 H 0.824270 0.769933 0.888312 0.018 Uiso 1 1 calc R U . . .
C10 C 0.63912(10) 0.71697(10) 0.89102(8) 0.01829(19) Uani 1 1 d . . . . .
H10 H 0.613392 0.788302 0.890648 0.022 Uiso 1 1 calc R U . . .
C11 C 0.55203(10) 0.62129(11) 0.89370(8) 0.0203(2) Uani 1 1 d . . . . .
H11 H 0.467559 0.628605 0.896102 0.024 Uiso 1 1 calc R U . . .
C4 C 1.19081(11) 0.96734(10) 0.94618(9) 0.0216(2) Uani 1 1 d . . . . .
H4 H 1.237076 1.043510 0.958033 0.026 Uiso 1 1 calc R U . . .
C5 C 1.13626(10) 0.94061(10) 1.02512(9) 0.0200(2) Uani 1 1 d . . . . .
H5 H 1.146368 0.999780 1.089609 0.024 Uiso 1 1 calc R U . . .
C6 C 1.06656(9) 0.82703(9) 1.01011(8) 0.01581(18) Uani 1 1 d . . . . .
C1 C 1.05241(9) 0.73761(9) 0.91206(7) 0.01379(17) Uani 1 1 d . . . . .
C2 C 1.10758(10) 0.76587(9) 0.83291(8) 0.01704(19) Uani 1 1 d . . . . .
H2 H 1.098288 0.707342 0.768131 0.020 Uiso 1 1 calc R U . . .
C3 C 1.17605(11) 0.87996(10) 0.84946(9) 0.0205(2) Uani 1 1 d . . . . .
H3 H 1.211671 0.897502 0.796064 0.025 Uiso 1 1 calc R U . . .
C19 C 1.12576(11) 0.38166(10) 0.64543(10) 0.0232(2) Uani 1 1 d . . . . .
H19 H 1.198218 0.347226 0.632768 0.028 Uiso 1 1 calc R U . . .
C20 C 1.10769(10) 0.44857(9) 0.74547(9) 0.0184(2) Uani 1 1 d . . . . .
C21 C 1.20714(11) 0.46761(11) 0.83081(10) 0.0256(2) Uani 1 1 d . . . . .
H21A H 1.276498 0.429009 0.803695 0.038 Uiso 1 1 calc R U . . .
H21B H 1.172731 0.433219 0.878521 0.038 Uiso 1 1 calc R U . . .
H21C H 1.235637 0.552757 0.864667 0.038 Uiso 1 1 calc R U . . .
C13 C 0.71693(10) 0.50033(9) 0.88870(8) 0.01619(18) Uani 1 1 d . . . . .
C14 C 0.75427(11) 0.38151(10) 0.88431(9) 0.0230(2) Uani 1 1 d . . . . .
H14A H 0.683932 0.330848 0.895973 0.034 Uiso 1 1 calc R U . . .
H14B H 0.822382 0.395787 0.935696 0.034 Uiso 1 1 calc R U . . .
H14C H 0.780316 0.342106 0.818444 0.034 Uiso 1 1 calc R U . . .
C12 C 0.59110(10) 0.51459(10) 0.89279(8) 0.0192(2) Uani 1 1 d . . . . .
H12 H 0.532005 0.451106 0.894971 0.023 Uiso 1 1 calc R U . . .
C7 C 1.00505(11) 0.80505(11) 1.09759(8) 0.0219(2) Uani 1 1 d . . . . .
H7A H 1.050400 0.858752 1.160692 0.033 Uiso 1 1 calc R U . . .
H7B H 1.005532 0.722730 1.092942 0.033 Uiso 1 1 calc R U . . .
H7C H 0.919980 0.819654 1.094928 0.033 Uiso 1 1 calc R U . . .
C25 C 0.57146(11) 0.42491(11) 0.61618(9) 0.0226(2) Uani 1 1 d . . . . .
H25 H 0.595281 0.488700 0.677440 0.027 Uiso 1 1 calc R U . . .
C26 C 0.61556(11) 0.43200(10) 0.52698(9) 0.0220(2) Uani 1 1 d . . . . .
H26 H 0.669583 0.501051 0.529401 0.026 Uiso 1 1 calc R U . . .
C27 C 0.58118(10) 0.33844(9) 0.43362(8) 0.01641(18) Uani 1 1 d . . . . .
C22 C 0.49791(9) 0.23527(9) 0.43046(7) 0.01350(17) Uani 1 1 d . . . . .
C36 C 0.55754(9) 0.01351(9) 0.29273(7) 0.01291(17) Uani 1 1 d . . . . .
C41 C 0.55638(9) -0.07872(9) 0.19748(7) 0.01403(17) Uani 1 1 d . . . . .
C40 C 0.64579(10) -0.15557(9) 0.18514(8) 0.01678(19) Uani 1 1 d . . . . .
H40 H 0.644666 -0.217512 0.123034 0.020 Uiso 1 1 calc R U . . .
C39 C 0.73652(10) -0.14118(10) 0.26406(8) 0.01796(19) Uani 1 1 d . . . . .
H39 H 0.795984 -0.192572 0.254159 0.022 Uiso 1 1 calc R U . . .
C32 C 0.08480(10) -0.08537(10) 0.38015(8) 0.0202(2) Uani 1 1 d . . . . .
H32 H 0.012140 -0.124723 0.395359 0.024 Uiso 1 1 calc R U . . .
C33 C 0.08567(10) 0.02657(10) 0.36857(8) 0.01825(19) Uani 1 1 d . . . . .
H33 H 0.012942 0.061103 0.375814 0.022 Uiso 1 1 calc R U . . .
C34 C 0.19356(9) 0.08770(9) 0.34632(7) 0.01514(18) Uani 1 1 d . . . . .
C35 C 0.19116(11) 0.20912(10) 0.33533(9) 0.0208(2) Uani 1 1 d . . . . .
H35A H 0.105956 0.217572 0.320592 0.031 Uiso 1 1 calc R U . . .
H35B H 0.238919 0.214886 0.280768 0.031 Uiso 1 1 calc R U . . .
H35C H 0.227072 0.272231 0.397616 0.031 Uiso 1 1 calc R U . . .
C29 C 0.30391(9) 0.03490(9) 0.33651(7) 0.01360(17) Uani 1 1 d . . . . .
C30 C 0.30151(10) -0.07787(9) 0.34748(8) 0.01617(18) Uani 1 1 d . . . . .
H30 H 0.373691 -0.113262 0.340362 0.019 Uiso 1 1 calc R U . . .
C31 C 0.19253(11) -0.13787(10) 0.36892(8) 0.0196(2) Uani 1 1 d . . . . .
H31 H 0.191997 -0.213037 0.375707 0.023 Uiso 1 1 calc R U . . .
C42 C 0.46187(11) -0.09380(10) 0.10963(8) 0.0195(2) Uani 1 1 d . . . . .
H42A H 0.473174 -0.162316 0.052190 0.029 Uiso 1 1 calc R U . . .
H42B H 0.473672 -0.022223 0.091776 0.029 Uiso 1 1 calc R U . . .
H42C H 0.378553 -0.106462 0.128966 0.029 Uiso 1 1 calc R U . . .
C38 C 0.73826(10) -0.05003(10) 0.35763(8) 0.01745(19) Uani 1 1 d . . . . .
H38 H 0.798671 -0.040188 0.410604 0.021 Uiso 1 1 calc R U . . .
C37 C 0.64879(9) 0.02658(9) 0.37156(8) 0.01514(18) Uani 1 1 d . . . . .
H37 H 0.649809 0.087391 0.434314 0.018 Uiso 1 1 calc R U . . .
C24 C 0.49145(11) 0.32184(11) 0.61342(8) 0.0218(2) Uani 1 1 d . . . . .
H24 H 0.462889 0.315351 0.673109 0.026 Uiso 1 1 calc R U . . .
C23 C 0.45426(10) 0.22841(10) 0.52095(8) 0.01825(19) Uani 1 1 d . . . . .
H23 H 0.399414 0.160136 0.519172 0.022 Uiso 1 1 calc R U . . .
C28 C 0.63485(12) 0.34913(11) 0.33944(9) 0.0256(2) Uani 1 1 d . . . . .
H28A H 0.687477 0.426417 0.356306 0.038 Uiso 1 1 calc R U . . .
H28B H 0.567671 0.341880 0.289278 0.038 Uiso 1 1 calc R U . . .
H28C H 0.683629 0.285901 0.312676 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C8 1.8344(10) . ?
P1 C15 1.8343(11) . ?
P1 C1 1.8352(10) . ?
P2 C36 1.8336(10) . ?
P2 C29 1.8338(10) . ?
P2 C22 1.8366(10) . ?
C18 C19 1.3852(19) . ?
C18 C17 1.3858(17) . ?
C18 H18 0.9300 . ?
C17 C16 1.3924(15) . ?
C17 H17 0.9300 . ?
C16 C15 1.3962(15) . ?
C16 H16 0.9300 . ?
C15 C20 1.4119(14) . ?
C8 C9 1.3982(14) . ?
C8 C13 1.4114(14) . ?
C9 C10 1.3948(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.3865(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.3877(16) . ?
C11 H11 0.9300 . ?
C4 C5 1.3877(16) . ?
C4 C3 1.3883(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.3968(15) . ?
C5 H5 0.9300 . ?
C6 C1 1.4118(14) . ?
C6 C7 1.5053(15) . ?
C1 C2 1.4014(14) . ?
C2 C3 1.3926(14) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C19 C20 1.3985(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.5046(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 C12 1.3949(15) . ?
C13 C14 1.5047(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C25 C26 1.3853(16) . ?
C25 C24 1.3883(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.3950(15) . ?
C26 H26 0.9300 . ?
C27 C22 1.4056(14) . ?
C27 C28 1.5057(15) . ?
C22 C23 1.3997(14) . ?
C36 C37 1.3980(13) . ?
C36 C41 1.4119(13) . ?
C41 C40 1.3966(14) . ?
C41 C42 1.5072(14) . ?
C40 C39 1.3915(15) . ?
C40 H40 0.9300 . ?
C39 C38 1.3890(15) . ?
C39 H39 0.9300 . ?
C32 C31 1.3859(16) . ?
C32 C33 1.3938(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.3940(14) . ?
C33 H33 0.9300 . ?
C34 C29 1.4136(14) . ?
C34 C35 1.5071(15) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C29 C30 1.3981(14) . ?
C30 C31 1.3919(14) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C38 C37 1.3940(14) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C24 C23 1.3900(15) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 P1 C15 103.32(5) . . ?
C8 P1 C1 103.17(4) . . ?
C15 P1 C1 101.92(4) . . ?
C36 P2 C29 102.73(4) . . ?
C36 P2 C22 103.00(4) . . ?
C29 P2 C22 101.28(4) . . ?
C19 C18 C17 120.17(11) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C17 C16 119.45(11) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C16 C15 121.13(10) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C15 C20 119.30(10) . . ?
C16 C15 P1 122.58(8) . . ?
C20 C15 P1 118.12(8) . . ?
C9 C8 C13 119.03(9) . . ?
C9 C8 P1 122.12(8) . . ?
C13 C8 P1 118.63(7) . . ?
C10 C9 C8 121.32(10) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.37(10) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 119.89(10) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C5 C4 C3 119.75(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.64(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.73(9) . . ?
C5 C6 C7 119.22(9) . . ?
C1 C6 C7 122.01(9) . . ?
C2 C1 C6 119.08(9) . . ?
C2 C1 P1 122.24(8) . . ?
C6 C1 P1 118.49(7) . . ?
C3 C2 C1 121.22(10) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.58(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C18 C19 C20 121.25(10) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.70(10) . . ?
C19 C20 C21 119.87(10) . . ?
C15 C20 C21 121.41(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C13 C8 118.81(10) . . ?
C12 C13 C14 119.66(9) . . ?
C8 C13 C14 121.52(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 C13 121.55(10) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 C25 C24 119.50(10) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.83(10) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 118.67(10) . . ?
C26 C27 C28 119.70(10) . . ?
C22 C27 C28 121.62(9) . . ?
C23 C22 C27 119.19(9) . . ?
C23 C22 P2 122.19(8) . . ?
C27 C22 P2 118.54(7) . . ?
C37 C36 C41 119.33(9) . . ?
C37 C36 P2 122.27(7) . . ?
C41 C36 P2 118.31(7) . . ?
C40 C41 C36 118.86(9) . . ?
C40 C41 C42 120.09(9) . . ?
C36 C41 C42 121.04(9) . . ?
C39 C40 C41 121.22(9) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C38 C39 C40 119.98(9) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C31 C32 C33 119.82(10) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 121.20(10) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 118.90(9) . . ?
C33 C34 C35 119.65(9) . . ?
C29 C34 C35 121.44(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C29 C34 119.33(9) . . ?
C30 C29 P2 123.01(8) . . ?
C34 C29 P2 117.64(7) . . ?
C31 C30 C29 120.87(10) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.87(10) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C38 C37 119.51(10) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C37 C36 121.08(9) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C25 C24 C23 119.62(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C23 C22 121.16(10) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C19 C18 C17 C16 -0.45(17) . . . . ?
C18 C17 C16 C15 0.13(17) . . . . ?
C17 C16 C15 C20 0.32(16) . . . . ?
C17 C16 C15 P1 -178.72(8) . . . . ?
C8 P1 C15 C16 13.90(10) . . . . ?
C1 P1 C15 C16 -92.91(9) . . . . ?
C8 P1 C15 C20 -165.14(8) . . . . ?
C1 P1 C15 C20 88.05(8) . . . . ?
C15 P1 C8 C9 -102.47(9) . . . . ?
C1 P1 C8 C9 3.39(9) . . . . ?
C15 P1 C8 C13 82.86(8) . . . . ?
C1 P1 C8 C13 -171.27(8) . . . . ?
C13 C8 C9 C10 -0.17(15) . . . . ?
P1 C8 C9 C10 -174.81(8) . . . . ?
C8 C9 C10 C11 1.15(16) . . . . ?
C9 C10 C11 C12 -0.90(16) . . . . ?
C3 C4 C5 C6 0.24(17) . . . . ?
C4 C5 C6 C1 0.37(16) . . . . ?
C4 C5 C6 C7 -177.42(10) . . . . ?
C5 C6 C1 C2 -0.58(14) . . . . ?
C7 C6 C1 C2 177.15(10) . . . . ?
C5 C6 C1 P1 174.46(8) . . . . ?
C7 C6 C1 P1 -7.81(13) . . . . ?
C8 P1 C1 C2 -104.76(9) . . . . ?
C15 P1 C1 C2 2.18(10) . . . . ?
C8 P1 C1 C6 80.37(8) . . . . ?
C15 P1 C1 C6 -172.70(8) . . . . ?
C6 C1 C2 C3 0.20(15) . . . . ?
P1 C1 C2 C3 -174.64(8) . . . . ?
C5 C4 C3 C2 -0.62(17) . . . . ?
C1 C2 C3 C4 0.40(17) . . . . ?
C17 C18 C19 C20 0.32(17) . . . . ?
C18 C19 C20 C15 0.13(16) . . . . ?
C18 C19 C20 C21 -177.97(11) . . . . ?
C16 C15 C20 C19 -0.44(15) . . . . ?
P1 C15 C20 C19 178.63(8) . . . . ?
C16 C15 C20 C21 177.63(10) . . . . ?
P1 C15 C20 C21 -3.30(13) . . . . ?
C9 C8 C13 C12 -1.04(14) . . . . ?
P1 C8 C13 C12 173.79(8) . . . . ?
C9 C8 C13 C14 178.20(10) . . . . ?
P1 C8 C13 C14 -6.97(13) . . . . ?
C10 C11 C12 C13 -0.33(16) . . . . ?
C8 C13 C12 C11 1.31(15) . . . . ?
C14 C13 C12 C11 -177.95(10) . . . . ?
C24 C25 C26 C27 0.43(18) . . . . ?
C25 C26 C27 C22 1.01(17) . . . . ?
C25 C26 C27 C28 -178.17(11) . . . . ?
C26 C27 C22 C23 -1.33(15) . . . . ?
C28 C27 C22 C23 177.83(10) . . . . ?
C26 C27 C22 P2 175.46(8) . . . . ?
C28 C27 C22 P2 -5.38(14) . . . . ?
C36 P2 C22 C23 -90.92(9) . . . . ?
C29 P2 C22 C23 15.14(9) . . . . ?
C36 P2 C22 C27 92.39(8) . . . . ?
C29 P2 C22 C27 -161.55(8) . . . . ?
C29 P2 C36 C37 -98.13(9) . . . . ?
C22 P2 C36 C37 6.82(9) . . . . ?
C29 P2 C36 C41 85.22(8) . . . . ?
C22 P2 C36 C41 -169.83(8) . . . . ?
C37 C36 C41 C40 0.85(14) . . . . ?
P2 C36 C41 C40 177.61(7) . . . . ?
C37 C36 C41 C42 -178.32(9) . . . . ?
P2 C36 C41 C42 -1.57(13) . . . . ?
C36 C41 C40 C39 -1.21(15) . . . . ?
C42 C41 C40 C39 177.97(9) . . . . ?
C41 C40 C39 C38 0.84(15) . . . . ?
C31 C32 C33 C34 -0.36(16) . . . . ?
C32 C33 C34 C29 -0.64(15) . . . . ?
C32 C33 C34 C35 -179.44(10) . . . . ?
C33 C34 C29 C30 1.15(14) . . . . ?
C35 C34 C29 C30 179.92(9) . . . . ?
C33 C34 C29 P2 179.50(8) . . . . ?
C35 C34 C29 P2 -1.72(13) . . . . ?
C36 P2 C29 C30 1.84(9) . . . . ?
C22 P2 C29 C30 -104.43(9) . . . . ?
C36 P2 C29 C34 -176.45(8) . . . . ?
C22 P2 C29 C34 77.28(8) . . . . ?
C34 C29 C30 C31 -0.68(15) . . . . ?
P2 C29 C30 C31 -178.94(8) . . . . ?
C33 C32 C31 C30 0.85(16) . . . . ?
C29 C30 C31 C32 -0.33(16) . . . . ?
C40 C39 C38 C37 -0.10(15) . . . . ?
C39 C38 C37 C36 -0.25(15) . . . . ?
C41 C36 C37 C38 -0.14(15) . . . . ?
P2 C36 C37 C38 -176.76(8) . . . . ?
C26 C25 C24 C23 -1.52(17) . . . . ?
C25 C24 C23 C22 1.19(17) . . . . ?
C27 C22 C23 C24 0.25(16) . . . . ?
P2 C22 C23 C24 -176.42(8) . . . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.054



