# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_KA819_0m
_database_code_depnum_ccdc_archive 'CCDC 1960675'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-01-24 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         'C35 H24 Cl2 N O2 P'
_chemical_formula_sum            'C35 H24 Cl2 N O2 P'
_chemical_formula_weight         592.42

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.8119(3)
_cell_length_b                   20.5439(4)
_cell_length_c                   11.4704(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.0819(9)
_cell_angle_gamma                90
_cell_volume                     2962.79(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.57

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.306
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35746
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.399
_diffrn_reflns_theta_max         26.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5976
_reflns_number_gt                3897
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+1.8126P] 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         5976
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C 0.5223(2) 0.46686(12) 0.2987(2) 0.0392(6) Uani 1 1 d . . . . .
H1 H 0.555997 0.442276 0.369124 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4421(2) 0.42196(12) 0.2140(2) 0.0373(6) Uani 1 1 d . . . . .
H2 H 0.460659 0.421897 0.134983 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3388(2) 0.45702(13) 0.2080(2) 0.0405(6) Uani 1 1 d . . . . .
C4 C 0.2337(2) 0.44931(15) 0.1600(2) 0.0478(7) Uani 1 1 d . . . . .
C5 C 0.1804(3) 0.50620(17) 0.1966(3) 0.0576(8) Uani 1 1 d . . . . .
C6 C 0.0740(3) 0.5272(2) 0.1727(3) 0.0806(12) Uani 1 1 d . . . . .
H6 H 0.021497 0.502595 0.125091 0.097 Uiso 1 1 calc R U . . .
C7 C 0.0498(4) 0.5846(3) 0.2210(4) 0.0980(15) Uani 1 1 d . . . . .
H7 H -0.020306 0.598916 0.205851 0.118 Uiso 1 1 calc R U . . .
C8 C 0.1266(4) 0.6221(2) 0.2920(4) 0.0894(13) Uani 1 1 d . . . . .
H8 H 0.106290 0.660592 0.323882 0.107 Uiso 1 1 calc R U . . .
C9 C 0.2329(3) 0.60405(17) 0.3170(3) 0.0702(10) Uani 1 1 d . . . . .
H9 H 0.285027 0.629463 0.363454 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2559(3) 0.54544(15) 0.2678(3) 0.0554(8) Uani 1 1 d . . . . .
C11 C 0.4569(3) 0.52296(14) 0.3353(3) 0.0492(7) Uani 1 1 d . . . . .
C12 C 0.7276(2) 0.53463(13) 0.3378(2) 0.0415(6) Uani 1 1 d . . . . .
C13 C 0.7574(3) 0.59778(15) 0.3243(3) 0.0643(10) Uani 1 1 d . . . . .
H13 H 0.720914 0.622296 0.261329 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8406(3) 0.62568(16) 0.4026(3) 0.0732(11) Uani 1 1 d . . . . .
H14 H 0.859833 0.668746 0.393316 0.088 Uiso 1 1 calc R U . . .
C15 C 0.8944(2) 0.58876(15) 0.4943(3) 0.0524(8) Uani 1 1 d . . . . .
C16 C 0.8641(3) 0.52722(17) 0.5132(3) 0.0654(10) Uani 1 1 d . . . . .
H16 H 0.899173 0.503568 0.578150 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7805(3) 0.50007(15) 0.4346(3) 0.0632(9) Uani 1 1 d . . . . .
H17 H 0.759266 0.457740 0.446998 0.076 Uiso 1 1 calc R U . . .
C18 C 0.6769(2) 0.43058(13) 0.1606(2) 0.0419(6) Uani 1 1 d . . . . .
C19 C 0.7254(3) 0.37799(17) 0.2242(3) 0.0705(11) Uani 1 1 d . . . . .
H19 H 0.739700 0.379833 0.306766 0.085 Uiso 1 1 calc R U . . .
C20 C 0.7530(3) 0.32289(18) 0.1686(3) 0.0747(11) Uani 1 1 d . . . . .
H20 H 0.784929 0.287868 0.213063 0.090 Uiso 1 1 calc R U . . .
C21 C 0.7330(2) 0.32044(15) 0.0477(3) 0.0534(8) Uani 1 1 d . . . . .
C22 C 0.6841(3) 0.37146(17) -0.0185(3) 0.0677(10) Uani 1 1 d . . . . .
H22 H 0.669792 0.369135 -0.100961 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6565(3) 0.42615(16) 0.0382(3) 0.0604(9) Uani 1 1 d . . . . .
H23 H 0.623506 0.460703 -0.006769 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4417(2) 0.35270(13) 0.2583(2) 0.0422(7) Uani 1 1 d . . . . .
C25 C 0.4769(3) 0.30255(15) 0.1965(3) 0.0616(9) Uani 1 1 d . . . . .
H25 H 0.500264 0.311155 0.126104 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4778(3) 0.23877(17) 0.2388(4) 0.0819(12) Uani 1 1 d . . . . .
H26 H 0.501494 0.204964 0.196612 0.098 Uiso 1 1 calc R U . . .
C27 C 0.4439(3) 0.22621(18) 0.3420(4) 0.0839(13) Uani 1 1 d . . . . .
H27 H 0.445100 0.183798 0.370595 0.101 Uiso 1 1 calc R U . . .
C28 C 0.4082(3) 0.27554(19) 0.4038(4) 0.0806(12) Uani 1 1 d . . . . .
H28 H 0.384410 0.266619 0.473745 0.097 Uiso 1 1 calc R U . . .
C29 C 0.4073(3) 0.33850(16) 0.3625(3) 0.0599(9) Uani 1 1 d . . . . .
H29 H 0.383259 0.371913 0.405235 0.072 Uiso 1 1 calc R U . . .
C30 C 0.1841(2) 0.39444(16) 0.0886(3) 0.0529(8) Uani 1 1 d . . . . .
C31 C 0.2270(3) 0.36800(15) -0.0015(3) 0.0573(8) Uani 1 1 d . . . . .
H31 H 0.288923 0.385688 -0.019378 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1795(3) 0.31538(18) -0.0662(4) 0.0778(11) Uani 1 1 d . . . . .
H32 H 0.210198 0.297782 -0.126332 0.093 Uiso 1 1 calc R U . . .
C33 C 0.0885(4) 0.2892(2) -0.0425(5) 0.0982(16) Uani 1 1 d . . . . .
H33 H 0.056152 0.254392 -0.087197 0.118 Uiso 1 1 calc R U . . .
C34 C 0.0455(4) 0.3139(3) 0.0455(5) 0.1096(17) Uani 1 1 d . . . . .
H34 H -0.016111 0.295337 0.062536 0.132 Uiso 1 1 calc R U . . .
C35 C 0.0913(3) 0.3666(2) 0.1119(4) 0.0884(13) Uani 1 1 d . . . . .
H35 H 0.059811 0.383455 0.172014 0.106 Uiso 1 1 calc R U . . .
Cl1 Cl 1.00496(7) 0.62111(5) 0.59003(9) 0.0818(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76309(9) 0.25046(5) -0.02402(10) 0.0849(3) Uani 1 1 d . . . . .
N1 N 0.35443(19) 0.51414(11) 0.2737(2) 0.0471(6) Uani 1 1 d . . . . .
O1 O 0.48656(19) 0.56647(11) 0.4047(2) 0.0706(7) Uani 1 1 d . . . . .
O2 O 0.57937(16) 0.54918(9) 0.13319(17) 0.0511(5) Uani 1 1 d . . . . .
P1 P 0.62442(6) 0.50092(3) 0.22439(6) 0.0399(2) Uani 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
C1 C11 1.530(4) . ?
C1 C2 1.570(3) . ?
C1 P1 1.832(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.497(4) . ?
C2 C24 1.511(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.363(4) . ?
C3 N1 1.388(3) . ?
C4 C5 1.456(4) . ?
C4 C30 1.465(4) . ?
C5 C10 1.396(5) . ?
C5 C6 1.405(5) . ?
C6 C7 1.363(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 N1 1.407(4) . ?
C11 O1 1.208(3) . ?
C11 N1 1.378(4) . ?
C12 C13 1.370(4) . ?
C12 C17 1.381(4) . ?
C12 P1 1.805(3) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(5) . ?
C15 Cl1 1.748(3) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.381(4) . ?
C18 C19 1.382(4) . ?
C18 P1 1.807(3) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(5) . ?
C21 Cl2 1.736(3) . ?
C22 C23 1.378(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.375(4) . ?
C24 C29 1.382(4) . ?
C25 C26 1.397(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.362(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.373(4) . ?
C30 C35 1.391(5) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.358(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.339(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
O2 P1 1.4759(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C2 106.6(2) . . ?
C11 C1 P1 108.52(19) . . ?
C2 C1 P1 112.17(18) . . ?
C11 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
P1 C1 H1 109.8 . . ?
C3 C2 C24 114.1(2) . . ?
C3 C2 C1 102.3(2) . . ?
C24 C2 C1 112.9(2) . . ?
C3 C2 H2 109.1 . . ?
C24 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C4 C3 N1 110.2(2) . . ?
C4 C3 C2 139.4(3) . . ?
N1 C3 C2 110.4(2) . . ?
C3 C4 C5 105.8(3) . . ?
C3 C4 C30 127.2(3) . . ?
C5 C4 C30 127.0(3) . . ?
C10 C5 C6 118.3(3) . . ?
C10 C5 C4 108.8(3) . . ?
C6 C5 C4 133.0(4) . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C8 121.9(4) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 115.1(4) . . ?
C10 C9 H9 122.4 . . ?
C8 C9 H9 122.4 . . ?
C9 C10 C5 124.3(3) . . ?
C9 C10 N1 129.5(3) . . ?
C5 C10 N1 106.2(3) . . ?
O1 C11 N1 125.6(3) . . ?
O1 C11 C1 128.2(3) . . ?
N1 C11 C1 106.1(2) . . ?
C13 C12 C17 118.2(3) . . ?
C13 C12 P1 117.6(2) . . ?
C17 C12 P1 124.1(2) . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 Cl1 118.5(2) . . ?
C14 C15 Cl1 119.9(2) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C23 C18 C19 117.6(3) . . ?
C23 C18 P1 116.9(2) . . ?
C19 C18 P1 125.2(2) . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 Cl2 119.8(3) . . ?
C22 C21 Cl2 119.3(2) . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C25 C24 C29 118.6(3) . . ?
C25 C24 C2 120.6(3) . . ?
C29 C24 C2 120.8(3) . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C35 117.6(3) . . ?
C31 C30 C4 122.2(3) . . ?
C35 C30 C4 120.2(3) . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C11 N1 C3 114.4(2) . . ?
C11 N1 C10 136.3(3) . . ?
C3 N1 C10 109.0(2) . . ?
O2 P1 C12 112.68(12) . . ?
O2 P1 C18 112.06(12) . . ?
C12 P1 C18 108.71(13) . . ?
O2 P1 C1 111.67(12) . . ?
C12 P1 C1 107.51(12) . . ?
C18 P1 C1 103.73(12) . . ?

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 C1 C2 C3 1.1(3) . . . . ?
P1 C1 C2 C3 -117.6(2) . . . . ?
C11 C1 C2 C24 -122.0(2) . . . . ?
P1 C1 C2 C24 119.4(2) . . . . ?
C24 C2 C3 C4 -53.8(5) . . . . ?
C1 C2 C3 C4 -176.1(3) . . . . ?
C24 C2 C3 N1 124.2(2) . . . . ?
C1 C2 C3 N1 1.9(3) . . . . ?
N1 C3 C4 C5 1.1(3) . . . . ?
C2 C3 C4 C5 179.1(3) . . . . ?
N1 C3 C4 C30 -177.7(3) . . . . ?
C2 C3 C4 C30 0.3(6) . . . . ?
C3 C4 C5 C10 -1.3(3) . . . . ?
C30 C4 C5 C10 177.5(3) . . . . ?
C3 C4 C5 C6 177.7(4) . . . . ?
C30 C4 C5 C6 -3.6(6) . . . . ?
C10 C5 C6 C7 -0.5(5) . . . . ?
C4 C5 C6 C7 -179.4(4) . . . . ?
C5 C6 C7 C8 0.1(7) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C9 C10 C5 0.8(5) . . . . ?
C8 C9 C10 N1 178.6(3) . . . . ?
C6 C5 C10 C9 0.1(5) . . . . ?
C4 C5 C10 C9 179.2(3) . . . . ?
C6 C5 C10 N1 -178.2(3) . . . . ?
C4 C5 C10 N1 1.0(3) . . . . ?
C2 C1 C11 O1 175.7(3) . . . . ?
P1 C1 C11 O1 -63.3(4) . . . . ?
C2 C1 C11 N1 -3.6(3) . . . . ?
P1 C1 C11 N1 117.4(2) . . . . ?
C17 C12 C13 C14 2.4(5) . . . . ?
P1 C12 C13 C14 -175.4(3) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 -3.6(6) . . . . ?
C13 C14 C15 Cl1 176.4(3) . . . . ?
C14 C15 C16 C17 3.3(6) . . . . ?
Cl1 C15 C16 C17 -176.7(3) . . . . ?
C15 C16 C17 C12 -0.1(6) . . . . ?
C13 C12 C17 C16 -2.7(5) . . . . ?
P1 C12 C17 C16 175.0(3) . . . . ?
C23 C18 C19 C20 0.2(5) . . . . ?
P1 C18 C19 C20 172.8(3) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C19 C20 C21 Cl2 -177.9(3) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
Cl2 C21 C22 C23 177.6(3) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
P1 C18 C23 C22 -173.7(3) . . . . ?
C3 C2 C24 C25 129.9(3) . . . . ?
C1 C2 C24 C25 -113.9(3) . . . . ?
C3 C2 C24 C29 -51.0(3) . . . . ?
C1 C2 C24 C29 65.3(3) . . . . ?
C29 C24 C25 C26 -0.1(5) . . . . ?
C2 C24 C25 C26 179.1(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C24 0.4(6) . . . . ?
C25 C24 C29 C28 0.0(5) . . . . ?
C2 C24 C29 C28 -179.2(3) . . . . ?
C3 C4 C30 C31 -44.7(5) . . . . ?
C5 C4 C30 C31 136.8(3) . . . . ?
C3 C4 C30 C35 134.3(4) . . . . ?
C5 C4 C30 C35 -44.2(5) . . . . ?
C35 C30 C31 C32 -0.3(5) . . . . ?
C4 C30 C31 C32 178.8(3) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C31 C32 C33 C34 -1.2(7) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C33 C34 C35 C30 -0.8(7) . . . . ?
C31 C30 C35 C34 0.3(6) . . . . ?
C4 C30 C35 C34 -178.8(4) . . . . ?
O1 C11 N1 C3 -174.2(3) . . . . ?
C1 C11 N1 C3 5.1(3) . . . . ?
O1 C11 N1 C10 -1.8(6) . . . . ?
C1 C11 N1 C10 177.6(3) . . . . ?
C4 C3 N1 C11 174.0(2) . . . . ?
C2 C3 N1 C11 -4.6(3) . . . . ?
C4 C3 N1 C10 -0.5(3) . . . . ?
C2 C3 N1 C10 -179.1(2) . . . . ?
C9 C10 N1 C11 8.9(6) . . . . ?
C5 C10 N1 C11 -173.0(3) . . . . ?
C9 C10 N1 C3 -178.4(3) . . . . ?
C5 C10 N1 C3 -0.3(3) . . . . ?
C13 C12 P1 O2 -4.0(3) . . . . ?
C17 C12 P1 O2 178.3(3) . . . . ?
C13 C12 P1 C18 120.8(3) . . . . ?
C17 C12 P1 C18 -56.9(3) . . . . ?
C13 C12 P1 C1 -127.5(3) . . . . ?
C17 C12 P1 C1 54.8(3) . . . . ?
C23 C18 P1 O2 -8.4(3) . . . . ?
C19 C18 P1 O2 179.0(3) . . . . ?
C23 C18 P1 C12 -133.6(2) . . . . ?
C19 C18 P1 C12 53.8(3) . . . . ?
C23 C18 P1 C1 112.2(2) . . . . ?
C19 C18 P1 C1 -60.4(3) . . . . ?
C11 C1 P1 O2 -48.1(2) . . . . ?
C2 C1 P1 O2 69.4(2) . . . . ?
C11 C1 P1 C12 76.0(2) . . . . ?
C2 C1 P1 C12 -166.55(18) . . . . ?
C11 C1 P1 C18 -168.96(18) . . . . ?
C2 C1 P1 C18 -51.5(2) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.056

