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

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

data_88po1_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2402740'
loop_
_audit_author_name
_audit_author_address
yuejianyang
;Soochow University
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H34 N O P, C H2 Cl2'
_chemical_formula_sum            'C50 H36 Cl2 N O P'
_chemical_formula_weight         768.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8484(8)
_cell_length_b                   9.0068(4)
_cell_length_c                   21.5551(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.864(3)
_cell_angle_gamma                90
_cell_volume                     3830.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    100
_cell_measurement_theta_max      63.678
_cell_measurement_theta_min      4.187
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.752373
_exptl_absorpt_correction_T_min  0.447080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1280 before and 0.0725 after correction.
 
For component 2:
 wR2(int) was 0.1449 before and 0.0773 after correction.
 The Ratio of minimum to maximum transmission is 0.59.

Final HKLF 4 output contains 21562 reflections, Rint = 0.1094
 (9702 with I > 3sig(I), Rint = 0.0960)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1350
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            6094
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        63.680
_diffrn_reflns_theta_max         63.680
_diffrn_reflns_theta_min         4.187
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4186
_reflns_number_total             6094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1339P)²+9.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C44(H44), C37(H37), C12(H12), C2(H2), C7(H7), C19(H19), C17(H17),
 C16(H16), C34(H34), C10(H10), C35(H35), C9(H9), C30(H30), C22(H22), C6(H6),
 C5(H5), C18(H18), C29(H29), C4(H4), C50(H50), C46(H46), C28(H28), C40(H40),
 C43(H43), C11(H11), C25(H25), C42(H42), C23(H23), C41(H41), C49(H49), C48(H48),
  C47(H47), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.60286(6) 0.48044(16) 0.40482(6) 0.0244(4) Uani 1 1 d . . . . .
Cl1 Cl 0.74202(13) 0.9426(3) 0.52321(10) 0.0867(8) Uani 1 1 d . . . . .
Cl2 Cl 0.61072(15) 0.9359(3) 0.55012(11) 0.0886(9) Uani 1 1 d . . . . .
O1 O 0.64642(17) 0.4958(5) 0.47429(16) 0.0286(9) Uani 1 1 d . . . . .
N1 N 0.8579(2) 0.4938(5) 0.39623(19) 0.0240(10) Uani 1 1 d . . . . .
C38 C 0.7220(2) 0.7426(6) 0.3354(2) 0.0253(11) Uani 1 1 d . . . . .
H38 H 0.755346 0.816347 0.353483 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8350(2) 0.4240(6) 0.3342(2) 0.0212(11) Uani 1 1 d . . . . .
C8 C 0.8753(2) 0.6438(7) 0.4026(2) 0.0239(12) Uani 1 1 d . . . . .
C15 C 0.8343(2) 0.5031(6) 0.2775(2) 0.0212(11) Uani 1 1 d . . . . .
C44 C 0.4757(2) 0.5922(7) 0.3270(3) 0.0296(12) Uani 1 1 d . . . . .
H44 H 0.484980 0.553247 0.289899 0.036 Uiso 1 1 calc R U . . .
C37 C 0.6916(2) 0.6701(6) 0.3751(2) 0.0251(11) Uani 1 1 d . . . . .
H37 H 0.704926 0.693214 0.420550 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8040(2) 0.7576(6) 0.2292(2) 0.0218(11) Uani 1 1 d . . . . .
C1 C 0.8636(2) 0.4066(6) 0.4543(2) 0.0230(11) Uani 1 1 d . . . . .
C33 C 0.7039(2) 0.7081(6) 0.2687(2) 0.0230(11) Uani 1 1 d . . . . .
C13 C 0.8765(2) 0.7296(6) 0.3485(2) 0.0215(11) Uani 1 1 d . . . . .
C31 C 0.7362(2) 0.7806(6) 0.2237(2) 0.0226(11) Uani 1 1 d . . . . .
C12 C 0.8932(2) 0.8794(6) 0.3571(2) 0.0249(12) Uani 1 1 d . . . . .
H12 H 0.894332 0.936594 0.320489 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9173(2) 0.6776(7) 0.2532(2) 0.0256(12) Uani 1 1 d . . . . .
C2 C 0.8075(2) 0.3856(7) 0.4745(2) 0.0266(12) Uani 1 1 d . . . . .
H2 H 0.765082 0.428465 0.450382 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9259(2) 0.3473(6) 0.4895(2) 0.0253(12) Uani 1 1 d . . . . .
H7 H 0.964118 0.361832 0.475355 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8129(2) 0.2772(6) 0.3288(2) 0.0248(11) Uani 1 1 d . . . . .
H19 H 0.813177 0.224235 0.366955 0.030 Uiso 1 1 calc R U . . .
C27 C 0.8303(2) 0.8134(6) 0.1815(2) 0.0248(11) Uani 1 1 d . . . . .
C17 C 0.7901(2) 0.2837(7) 0.2121(2) 0.0280(12) Uani 1 1 d . . . . .
H17 H 0.775297 0.235897 0.170624 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8114(2) 0.4290(7) 0.2173(2) 0.0257(12) Uani 1 1 d . . . . .
H16 H 0.810519 0.480934 0.178706 0.031 Uiso 1 1 calc R U . . .
C39 C 0.5221(2) 0.5741(6) 0.3900(2) 0.0240(11) Uani 1 1 d . . . . .
C36 C 0.6417(2) 0.5637(6) 0.3493(2) 0.0246(12) Uani 1 1 d . . . . .
C34 C 0.6537(2) 0.6016(7) 0.2431(2) 0.0278(12) Uani 1 1 d . . . . .
H34 H 0.640823 0.577360 0.197871 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5858(2) 0.2907(7) 0.3789(2) 0.0276(12) Uani 1 1 d . . . . .
C14 C 0.8574(2) 0.6639(6) 0.2795(2) 0.0222(11) Uani 1 1 d . . . . .
C10 C 0.9060(2) 0.8610(7) 0.4714(2) 0.0287(12) Uani 1 1 d . . . . .
H10 H 0.915532 0.905782 0.513291 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8996(2) 0.7613(7) 0.1956(2) 0.0268(12) Uani 1 1 d . . . . .
C35 C 0.6225(2) 0.5309(7) 0.2823(2) 0.0274(12) Uani 1 1 d . . . . .
H35 H 0.587884 0.459889 0.263791 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8905(2) 0.7143(7) 0.4642(2) 0.0254(12) Uani 1 1 d . . . . .
H9 H 0.889937 0.657951 0.501255 0.030 Uiso 1 1 calc R U . . .
C30 C 0.6967(3) 0.8686(7) 0.1719(2) 0.0296(12) Uani 1 1 d . . . . .
H30 H 0.650560 0.886855 0.167646 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9818(2) 0.6194(7) 0.2796(3) 0.0294(12) Uani 1 1 d . . . . .
H22 H 0.993981 0.564851 0.319390 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9317(3) 0.2660(7) 0.5458(2) 0.0313(13) Uani 1 1 d . . . . .
H6 H 0.974415 0.225755 0.570654 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8761(3) 0.2434(7) 0.5659(3) 0.0318(12) Uani 1 1 d . . . . .
H5 H 0.880490 0.187723 0.604527 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7906(2) 0.2079(7) 0.2682(2) 0.0278(12) Uani 1 1 d . . . . .
H18 H 0.775582 0.107806 0.265086 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7235(3) 0.9293(7) 0.1267(3) 0.0333(13) Uani 1 1 d . . . . .
H29 H 0.696138 0.991818 0.092980 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8136(3) 0.3021(7) 0.5297(2) 0.0320(13) Uani 1 1 d . . . . .
H4 H 0.774964 0.284593 0.542925 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5272(3) 0.2160(7) 0.3798(2) 0.0326(13) Uani 1 1 d . . . . .
H50 H 0.492370 0.268949 0.389864 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6355(3) 0.2082(7) 0.3640(3) 0.0341(13) Uani 1 1 d . . . . .
H46 H 0.676102 0.256150 0.363917 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7902(3) 0.9000(7) 0.1300(2) 0.0300(12) Uani 1 1 d . . . . .
H28 H 0.807988 0.938449 0.097890 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5080(3) 0.6306(7) 0.4440(3) 0.0294(12) Uani 1 1 d . . . . .
H40 H 0.539857 0.617944 0.486588 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4155(3) 0.6682(7) 0.3197(3) 0.0348(13) Uani 1 1 d . . . . .
H43 H 0.383765 0.681765 0.277140 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9083(2) 0.9476(7) 0.4182(2) 0.0300(12) Uani 1 1 d . . . . .
H11 H 0.919773 1.049939 0.423523 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9469(3) 0.7816(7) 0.1628(2) 0.0325(13) Uani 1 1 d . . . . .
H25 H 0.935195 0.836810 0.123155 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4014(3) 0.7239(7) 0.3733(3) 0.0349(14) Uani 1 1 d . . . . .
H42 H 0.360068 0.775237 0.367430 0.042 Uiso 1 1 calc R U . . .
C23 C 1.0290(3) 0.6422(7) 0.2467(3) 0.0352(14) Uani 1 1 d . . . . .
H23 H 1.073579 0.603399 0.264414 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4474(3) 0.7057(7) 0.4363(3) 0.0358(14) Uani 1 1 d . . . . .
H41 H 0.437576 0.743851 0.473341 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5196(3) 0.0665(7) 0.3664(3) 0.0358(14) Uani 1 1 d . . . . .
H49 H 0.479847 0.017126 0.367864 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5691(3) -0.0132(8) 0.3506(3) 0.0406(15) Uani 1 1 d . . . . .
H48 H 0.563269 -0.116116 0.340769 0.049 Uiso 1 1 calc R U . . .
C47 C 0.6274(3) 0.0600(8) 0.3495(3) 0.0405(15) Uani 1 1 d . . . . .
H47 H 0.661699 0.006968 0.338680 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0110(3) 0.7205(8) 0.1887(3) 0.0389(15) Uani 1 1 d . . . . .
H24 H 1.043063 0.732899 0.166237 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6628(4) 0.8541(9) 0.5115(4) 0.059(2) Uani 1 1 d . . . . .
H51A H 0.637932 0.850329 0.463879 0.071 Uiso 1 1 calc R U . . .
H51B H 0.671606 0.750378 0.527186 0.071 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 1.486(3) . ?
P1 C39 1.817(5) . ?
P1 C36 1.809(5) . ?
P1 C45 1.797(6) . ?
Cl1 C51 1.777(9) . ?
Cl2 C51 1.732(8) . ?
N1 C20 1.415(6) . ?
N1 C8 1.394(7) . ?
N1 C1 1.450(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(8) . ?
C38 C33 1.397(7) . ?
C20 C15 1.409(7) . ?
C20 C19 1.392(8) . ?
C8 C13 1.406(7) . ?
C8 C9 1.412(7) . ?
C15 C16 1.398(7) . ?
C15 C14 1.522(8) . ?
C44 H44 0.9500 . ?
C44 C39 1.399(7) . ?
C44 C43 1.392(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(7) . ?
C32 C31 1.397(7) . ?
C32 C27 1.405(7) . ?
C32 C14 1.532(7) . ?
C1 C2 1.387(7) . ?
C1 C7 1.382(7) . ?
C33 C31 1.498(7) . ?
C33 C34 1.395(7) . ?
C13 C12 1.390(8) . ?
C13 C14 1.529(6) . ?
C31 C30 1.399(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(7) . ?
C21 C14 1.534(6) . ?
C21 C26 1.396(8) . ?
C21 C22 1.383(7) . ?
C2 H2 0.9500 . ?
C2 C4 1.379(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(7) . ?
C27 C26 1.455(7) . ?
C27 C28 1.391(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.375(8) . ?
C17 C18 1.385(8) . ?
C16 H16 0.9500 . ?
C39 C40 1.386(7) . ?
C36 C35 1.401(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(8) . ?
C45 C50 1.400(8) . ?
C45 C46 1.396(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.357(8) . ?
C10 C11 1.401(8) . ?
C26 C25 1.399(7) . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.383(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(8) . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.395(8) . ?
C4 H4 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.376(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(9) . ?
C28 H28 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.396(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.376(8) . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.385(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.395(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(9) . ?
C41 H41 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.386(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(9) . ?
C47 H47 0.9500 . ?
C24 H24 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C39 111.3(2) . . ?
O1 P1 C36 111.7(2) . . ?
O1 P1 C45 113.4(2) . . ?
C36 P1 C39 106.2(2) . . ?
C45 P1 C39 107.9(2) . . ?
C45 P1 C36 106.0(2) . . ?
C20 N1 C1 118.9(4) . . ?
C8 N1 C20 121.4(4) . . ?
C8 N1 C1 119.7(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C33 120.5(5) . . ?
C33 C38 H38 119.8 . . ?
C15 C20 N1 120.0(5) . . ?
C19 C20 N1 120.2(4) . . ?
C19 C20 C15 119.8(4) . . ?
N1 C8 C13 121.7(4) . . ?
N1 C8 C9 120.0(4) . . ?
C13 C8 C9 118.3(5) . . ?
C20 C15 C14 122.8(4) . . ?
C16 C15 C20 117.8(5) . . ?
C16 C15 C14 119.3(4) . . ?
C39 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C39 118.9(5) . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.7(5) . . ?
C36 C37 H37 119.7 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 C14 128.8(4) . . ?
C27 C32 C14 110.5(4) . . ?
C2 C1 N1 120.2(4) . . ?
C7 C1 N1 118.9(4) . . ?
C7 C1 C2 120.9(5) . . ?
C38 C33 C31 122.7(5) . . ?
C34 C33 C38 118.5(5) . . ?
C34 C33 C31 118.7(4) . . ?
C8 C13 C14 121.6(5) . . ?
C12 C13 C8 119.5(4) . . ?
C12 C13 C14 118.8(4) . . ?
C32 C31 C33 122.3(4) . . ?
C32 C31 C30 118.1(5) . . ?
C30 C31 C33 119.5(4) . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.7(5) . . ?
C11 C12 H12 119.2 . . ?
C26 C21 C14 111.1(4) . . ?
C22 C21 C14 128.1(5) . . ?
C22 C21 C26 120.8(5) . . ?
C1 C2 H2 120.2 . . ?
C4 C2 C1 119.6(5) . . ?
C4 C2 H2 120.2 . . ?
C1 C7 H7 120.5 . . ?
C1 C7 C6 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C32 C27 C26 109.1(4) . . ?
C28 C27 C32 120.6(5) . . ?
C28 C27 C26 130.3(5) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(5) . . ?
C18 C17 H17 120.4 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(5) . . ?
C17 C16 H16 118.8 . . ?
C44 C39 P1 122.4(4) . . ?
C40 C39 P1 117.3(4) . . ?
C40 C39 C44 120.2(5) . . ?
C37 C36 P1 117.2(4) . . ?
C37 C36 C35 119.0(5) . . ?
C35 C36 P1 123.7(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C50 C45 P1 122.6(4) . . ?
C46 C45 P1 119.3(4) . . ?
C46 C45 C50 117.7(6) . . ?
C15 C14 C32 110.7(4) . . ?
C15 C14 C13 112.1(4) . . ?
C15 C14 C21 110.8(4) . . ?
C32 C14 C21 100.7(4) . . ?
C13 C14 C32 112.1(4) . . ?
C13 C14 C21 110.0(4) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C21 C26 C27 108.6(4) . . ?
C21 C26 C25 119.5(5) . . ?
C25 C26 C27 131.9(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.7 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C2 C4 C5 120.1(5) . . ?
C2 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(6) . . ?
C49 C50 H50 119.7 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.7(5) . . ?
C47 C46 H46 119.2 . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.7 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.9(5) . . ?
C42 C43 H43 119.6 . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.9(5) . . ?
C42 C41 H41 120.6 . . ?
C50 C49 H49 119.5 . . ?
C50 C49 C48 121.0(6) . . ?
C48 C49 H49 119.5 . . ?
C49 C48 H48 120.6 . . ?
C49 C48 C47 118.9(6) . . ?
C47 C48 H48 120.6 . . ?
C46 C47 C48 120.2(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
Cl1 C51 H51A 108.3 . . ?
Cl1 C51 H51B 108.3 . . ?
Cl2 C51 Cl1 116.1(5) . . ?
Cl2 C51 H51A 108.3 . . ?
Cl2 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C39 C40 C41 179.1(5) . . . . ?
P1 C36 C35 C34 178.6(4) . . . . ?
P1 C45 C50 C49 -172.9(4) . . . . ?
P1 C45 C46 C47 174.3(4) . . . . ?
O1 P1 C39 C44 171.7(4) . . . . ?
O1 P1 C39 C40 -7.3(5) . . . . ?
O1 P1 C36 C37 -21.2(5) . . . . ?
O1 P1 C36 C35 161.3(4) . . . . ?
O1 P1 C45 C50 95.1(4) . . . . ?
O1 P1 C45 C46 -77.7(5) . . . . ?
N1 C20 C15 C16 179.8(4) . . . . ?
N1 C20 C15 C14 0.0(6) . . . . ?
N1 C20 C19 C18 -179.8(4) . . . . ?
N1 C8 C13 C12 179.1(4) . . . . ?
N1 C8 C13 C14 1.3(7) . . . . ?
N1 C8 C9 C10 -178.5(4) . . . . ?
N1 C1 C2 C4 179.8(5) . . . . ?
N1 C1 C7 C6 178.8(5) . . . . ?
C38 C37 C36 P1 -177.7(4) . . . . ?
C38 C37 C36 C35 -0.1(8) . . . . ?
C38 C33 C31 C32 67.4(7) . . . . ?
C38 C33 C31 C30 -116.1(6) . . . . ?
C38 C33 C34 C35 -0.2(8) . . . . ?
C20 N1 C8 C13 -5.6(6) . . . . ?
C20 N1 C8 C9 172.8(4) . . . . ?
C20 N1 C1 C2 -84.8(6) . . . . ?
C20 N1 C1 C7 96.3(6) . . . . ?
C20 C15 C16 C17 -0.1(7) . . . . ?
C20 C15 C14 C32 -129.7(4) . . . . ?
C20 C15 C14 C13 -3.7(6) . . . . ?
C20 C15 C14 C21 119.5(5) . . . . ?
C20 C19 C18 C17 0.1(7) . . . . ?
C8 N1 C20 C15 4.9(6) . . . . ?
C8 N1 C20 C19 -174.9(4) . . . . ?
C8 N1 C1 C2 95.4(6) . . . . ?
C8 N1 C1 C7 -83.5(6) . . . . ?
C8 C13 C12 C11 -0.6(7) . . . . ?
C8 C13 C14 C15 3.1(6) . . . . ?
C8 C13 C14 C32 128.3(5) . . . . ?
C8 C13 C14 C21 -120.6(5) . . . . ?
C15 C20 C19 C18 0.4(7) . . . . ?
C44 C39 C40 C41 0.1(9) . . . . ?
C44 C43 C42 C41 0.2(9) . . . . ?
C37 C38 C33 C31 -178.6(5) . . . . ?
C37 C38 C33 C34 1.3(7) . . . . ?
C37 C36 C35 C34 1.2(8) . . . . ?
C32 C31 C30 C29 1.0(8) . . . . ?
C32 C27 C26 C21 -2.0(6) . . . . ?
C32 C27 C26 C25 178.2(6) . . . . ?
C32 C27 C28 C29 -0.5(8) . . . . ?
C1 N1 C20 C15 -174.9(4) . . . . ?
C1 N1 C20 C19 5.3(6) . . . . ?
C1 N1 C8 C13 174.2(4) . . . . ?
C1 N1 C8 C9 -7.4(6) . . . . ?
C1 C2 C4 C5 2.0(8) . . . . ?
C1 C7 C6 C5 0.8(8) . . . . ?
C33 C38 C37 C36 -1.2(8) . . . . ?
C33 C31 C30 C29 -175.7(5) . . . . ?
C33 C34 C35 C36 -1.1(8) . . . . ?
C13 C8 C9 C10 0.0(7) . . . . ?
C13 C12 C11 C10 -0.2(7) . . . . ?
C31 C32 C27 C26 -174.4(5) . . . . ?
C31 C32 C27 C28 3.9(8) . . . . ?
C31 C32 C14 C15 58.1(7) . . . . ?
C31 C32 C14 C13 -67.9(7) . . . . ?
C31 C32 C14 C21 175.3(5) . . . . ?
C31 C33 C34 C35 179.7(5) . . . . ?
C31 C30 C29 C28 2.4(9) . . . . ?
C12 C13 C14 C15 -174.7(4) . . . . ?
C12 C13 C14 C32 -49.5(5) . . . . ?
C12 C13 C14 C21 61.6(6) . . . . ?
C21 C26 C25 C24 -1.1(8) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
C2 C1 C7 C6 -0.2(8) . . . . ?
C7 C1 C2 C4 -1.2(8) . . . . ?
C7 C6 C5 C4 0.0(9) . . . . ?
C19 C20 C15 C16 -0.4(6) . . . . ?
C19 C20 C15 C14 179.8(4) . . . . ?
C27 C32 C31 C33 172.5(5) . . . . ?
C27 C32 C31 C30 -4.1(8) . . . . ?
C27 C32 C14 C15 -116.5(5) . . . . ?
C27 C32 C14 C13 117.6(5) . . . . ?
C27 C32 C14 C21 0.7(5) . . . . ?
C27 C26 C25 C24 178.6(6) . . . . ?
C16 C15 C14 C32 50.5(5) . . . . ?
C16 C15 C14 C13 176.4(4) . . . . ?
C16 C15 C14 C21 -60.3(5) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C39 P1 C36 C37 100.4(4) . . . . ?
C39 P1 C36 C35 -77.2(5) . . . . ?
C39 P1 C45 C50 -28.7(5) . . . . ?
C39 P1 C45 C46 158.5(4) . . . . ?
C39 C44 C43 C42 -0.5(9) . . . . ?
C39 C40 C41 C42 -0.4(9) . . . . ?
C36 P1 C39 C44 50.0(5) . . . . ?
C36 P1 C39 C40 -129.0(4) . . . . ?
C36 P1 C45 C50 -142.1(4) . . . . ?
C36 P1 C45 C46 45.1(5) . . . . ?
C34 C33 C31 C32 -112.6(6) . . . . ?
C34 C33 C31 C30 64.0(7) . . . . ?
C45 P1 C39 C44 -63.3(5) . . . . ?
C45 P1 C39 C40 117.7(4) . . . . ?
C45 P1 C36 C37 -145.1(4) . . . . ?
C45 P1 C36 C35 37.4(5) . . . . ?
C45 C50 C49 C48 -1.0(8) . . . . ?
C45 C46 C47 C48 -1.3(9) . . . . ?
C14 C15 C16 C17 179.7(4) . . . . ?
C14 C32 C31 C33 -1.6(8) . . . . ?
C14 C32 C31 C30 -178.2(5) . . . . ?
C14 C32 C27 C26 0.7(6) . . . . ?
C14 C32 C27 C28 179.0(5) . . . . ?
C14 C13 C12 C11 177.3(4) . . . . ?
C14 C21 C26 C27 2.6(6) . . . . ?
C14 C21 C26 C25 -177.7(5) . . . . ?
C14 C21 C22 C23 178.5(5) . . . . ?
C26 C21 C14 C15 115.1(5) . . . . ?
C26 C21 C14 C32 -2.0(6) . . . . ?
C26 C21 C14 C13 -120.4(5) . . . . ?
C26 C21 C22 C23 -1.7(8) . . . . ?
C26 C27 C28 C29 177.4(6) . . . . ?
C26 C25 C24 C23 -1.0(9) . . . . ?
C9 C8 C13 C12 0.7(6) . . . . ?
C9 C8 C13 C14 -177.1(4) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C30 C29 C28 C27 -2.7(9) . . . . ?
C22 C21 C14 C15 -65.0(7) . . . . ?
C22 C21 C14 C32 177.8(6) . . . . ?
C22 C21 C14 C13 59.4(7) . . . . ?
C22 C21 C26 C27 -177.3(5) . . . . ?
C22 C21 C26 C25 2.5(8) . . . . ?
C22 C23 C24 C25 1.8(9) . . . . ?
C6 C5 C4 C2 -1.4(9) . . . . ?
C18 C17 C16 C15 0.7(7) . . . . ?
C50 C45 C46 C47 1.2(8) . . . . ?
C50 C49 C48 C47 0.9(8) . . . . ?
C46 C45 C50 C49 -0.1(7) . . . . ?
C28 C27 C26 C21 179.9(6) . . . . ?
C28 C27 C26 C25 0.2(10) . . . . ?
C43 C44 C39 P1 -178.6(5) . . . . ?
C43 C44 C39 C40 0.4(8) . . . . ?
C43 C42 C41 C40 0.3(9) . . . . ?
C11 C10 C9 C8 -0.8(7) . . . . ?
C49 C48 C47 C46 0.2(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
