# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_cu_20191015a_0m
_database_code_depnum_ccdc_archive 'CCDC 2238979'
loop_
_audit_author_name
_audit_author_address
'C.-J. Hou'
;Dalian Polytechnic University
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N O P'
_chemical_formula_sum            'C34 H32 N O P'
_chemical_formula_weight         501.57
_chemical_absolute_configuration unk
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6002(16)
_cell_length_b                   15.401(3)
_cell_length_c                   10.5083(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.277(5)
_cell_angle_gamma                90
_cell_volume                     1390.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8742
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      68.166
_cell_measurement_theta_min      2.869
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1276 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.7582. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18211
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.189
_diffrn_reflns_theta_min         5.147
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.887
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                4674
_reflns_number_total             4734
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 
;
 Flack x determined using 2085 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.039
_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)+(0.0489P)²+0.1076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_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 0.49654(5) 0.50844(4) 0.22257(4) 0.04342(15) Uani 1 1 d . . . . .
O1 O 1.2327(2) 0.39753(16) 0.57146(18) 0.0775(6) Uani 1 1 d . . . . .
N1 N 0.94197(19) 0.52619(12) 0.39872(16) 0.0448(4) Uani 1 1 d . . . . .
H1 H 0.999351 0.542077 0.337710 0.054 Uiso 1 1 calc R . . . .
C1 C 0.3490(2) 0.52392(14) 0.0934(2) 0.0472(5) Uani 1 1 d . . . . .
C2 C 0.2127(3) 0.56754(17) 0.1238(2) 0.0557(5) Uani 1 1 d . . . . .
H2 H 0.200898 0.587195 0.206541 0.067 Uiso 1 1 calc R . . . .
C3 C 0.0952(3) 0.58183(18) 0.0323(3) 0.0648(7) Uani 1 1 d . . . . .
H3 H 0.006469 0.612446 0.053011 0.078 Uiso 1 1 calc R . . . .
C4 C 0.1101(3) 0.55054(19) -0.0894(3) 0.0700(8) Uani 1 1 d . . . . .
H4 H 0.030704 0.559544 -0.150627 0.084 Uiso 1 1 calc R . . . .
C5 C 0.2404(3) 0.5065(2) -0.1205(2) 0.0679(7) Uani 1 1 d . . . . .
H5 H 0.249110 0.485251 -0.202736 0.082 Uiso 1 1 calc R . . . .
C6 C 0.3617(3) 0.49307(17) -0.0295(2) 0.0566(6) Uani 1 1 d . . . . .
H6 H 0.450847 0.463390 -0.051710 0.068 Uiso 1 1 calc R . . . .
C7 C 0.6263(2) 0.42902(14) 0.15218(19) 0.0454(5) Uani 1 1 d . . . . .
C8 C 0.7574(3) 0.45063(16) 0.0866(2) 0.0611(6) Uani 1 1 d . . . . .
H8 H 0.781562 0.508769 0.073965 0.073 Uiso 1 1 calc R . . . .
C9 C 0.8530(4) 0.3867(2) 0.0396(3) 0.0764(8) Uani 1 1 d . . . . .
H9 H 0.941492 0.402422 -0.002967 0.092 Uiso 1 1 calc R . . . .
C10 C 0.8185(4) 0.30078(19) 0.0553(3) 0.0723(7) Uani 1 1 d . . . . .
H10 H 0.882549 0.258121 0.023006 0.087 Uiso 1 1 calc R . . . .
C11 C 0.6888(4) 0.27822(17) 0.1189(3) 0.0666(7) Uani 1 1 d . . . . .
H11 H 0.663965 0.219889 0.128681 0.080 Uiso 1 1 calc R . . . .
C12 C 0.5944(3) 0.34105(16) 0.1686(2) 0.0562(6) Uani 1 1 d . . . . .
H12 H 0.508337 0.324524 0.213682 0.067 Uiso 1 1 calc R . . . .
C13 C 0.6149(2) 0.60808(13) 0.21283(17) 0.0378(4) Uani 1 1 d . . . . .
C14 C 0.5813(3) 0.67209(15) 0.12330(19) 0.0478(5) Uani 1 1 d . . . . .
H14 H 0.495510 0.665318 0.067528 0.057 Uiso 1 1 calc R . . . .
C15 C 0.6719(3) 0.74566(15) 0.1147(2) 0.0519(5) Uani 1 1 d . . . . .
H15 H 0.645110 0.788590 0.055579 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8020(3) 0.75525(16) 0.1938(2) 0.0527(5) Uani 1 1 d . . . . .
H16 H 0.866331 0.803333 0.186013 0.063 Uiso 1 1 calc R . . . .
C17 C 0.8363(3) 0.69279(15) 0.2851(2) 0.0471(5) Uani 1 1 d . . . . .
H17 H 0.923845 0.699810 0.338917 0.057 Uiso 1 1 calc R . . . .
C18 C 0.7434(2) 0.61970(13) 0.29870(16) 0.0373(4) Uani 1 1 d . . . . .
C19 C 0.7815(2) 0.55609(13) 0.40700(17) 0.0390(4) Uani 1 1 d . . . . .
H19 H 0.712134 0.505840 0.397357 0.047 Uiso 1 1 calc R . . . .
C20 C 0.7553(2) 0.59827(13) 0.53554(18) 0.0429(4) Uani 1 1 d . . . . .
C21 C 0.6186(3) 0.5816(2) 0.5961(3) 0.0682(7) Uani 1 1 d . . . . .
H21 H 0.542600 0.546536 0.557235 0.082 Uiso 1 1 calc R . . . .
C22 C 0.5949(5) 0.6173(3) 0.7149(4) 0.1019(13) Uani 1 1 d . . . . .
H22 H 0.503648 0.604995 0.755977 0.122 Uiso 1 1 calc R . . . .
C23 C 0.7033(6) 0.6701(3) 0.7719(3) 0.0977(13) Uani 1 1 d . . . . .
H23 H 0.685897 0.693713 0.851471 0.117 Uiso 1 1 calc R . . . .
C24 C 0.8385(5) 0.6885(2) 0.7122(3) 0.0807(10) Uani 1 1 d . . . . .
H24 H 0.912161 0.725353 0.750441 0.097 Uiso 1 1 calc R . . . .
C25 C 0.8643(3) 0.65194(18) 0.5949(2) 0.0582(6) Uani 1 1 d . . . . .
H25 H 0.956745 0.663688 0.555165 0.070 Uiso 1 1 calc R . . . .
C26 C 1.0004(2) 0.46734(15) 0.50042(19) 0.0447(4) Uani 1 1 d . . . . .
H26 H 1.012529 0.501813 0.578572 0.054 Uiso 1 1 calc R . . . .
C27 C 0.8965(2) 0.39080(15) 0.52945(19) 0.0460(5) Uani 1 1 d . . . . .
C28 C 0.8517(3) 0.3753(2) 0.6532(2) 0.0596(6) Uani 1 1 d . . . . .
H28 H 0.881506 0.413929 0.717710 0.072 Uiso 1 1 calc R . . . .
C29 C 0.7635(3) 0.3032(2) 0.6818(3) 0.0729(8) Uani 1 1 d . . . . .
H29 H 0.736682 0.293129 0.765387 0.088 Uiso 1 1 calc R . . . .
C30 C 0.7156(3) 0.2469(2) 0.5881(3) 0.0741(8) Uani 1 1 d . . . . .
H30 H 0.655893 0.198698 0.607540 0.089 Uiso 1 1 calc R . . . .
C31 C 0.7560(3) 0.2617(2) 0.4648(3) 0.0706(7) Uani 1 1 d . . . . .
H31 H 0.723030 0.223532 0.400701 0.085 Uiso 1 1 calc R . . . .
C32 C 0.8456(3) 0.33310(17) 0.4355(2) 0.0583(6) Uani 1 1 d . . . . .
H32 H 0.871965 0.342485 0.351645 0.070 Uiso 1 1 calc R . . . .
C33 C 1.1612(3) 0.43821(18) 0.4654(2) 0.0554(6) Uani 1 1 d . . . . .
H33A H 1.153677 0.398075 0.394307 0.067 Uiso 1 1 calc R . . . .
H33B H 1.222376 0.487874 0.440538 0.067 Uiso 1 1 calc R . . . .
C34 C 1.3721(3) 0.3549(2) 0.5439(3) 0.0718(8) Uani 1 1 d . . . . .
H34A H 1.350559 0.309434 0.483231 0.108 Uiso 1 1 calc GR . . . .
H34B H 1.417663 0.330377 0.620700 0.108 Uiso 1 1 calc GR . . . .
H34C H 1.443209 0.395724 0.509072 0.108 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.837(2) . ?
P1 C7 1.831(2) . ?
P1 C13 1.847(2) . ?
O1 C33 1.399(3) . ?
O1 C34 1.407(3) . ?
N1 H1 0.8600 . ?
N1 C19 1.461(3) . ?
N1 C26 1.474(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.384(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(3) . ?
C7 C12 1.394(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(3) . ?
C13 C18 1.410(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 C19 1.527(3) . ?
C19 H19 0.9800 . ?
C19 C20 1.524(3) . ?
C20 C21 1.384(3) . ?
C20 C25 1.380(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.358(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.517(3) . ?
C26 C33 1.513(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.386(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C1 P1 C13 102.57(9) . . ?
C7 P1 C1 101.68(10) . . ?
C7 P1 C13 100.76(9) . . ?
C33 O1 C34 113.3(2) . . ?
C19 N1 H1 121.7 . . ?
C19 N1 C26 116.50(16) . . ?
C26 N1 H1 121.7 . . ?
C2 C1 P1 117.01(17) . . ?
C6 C1 P1 124.52(17) . . ?
C6 C1 C2 118.4(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 124.16(17) . . ?
C8 C7 C12 117.6(2) . . ?
C12 C7 P1 118.24(19) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P1 121.91(15) . . ?
C14 C13 C18 118.76(18) . . ?
C18 C13 P1 119.33(14) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.73(19) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.81(19) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C19 122.35(17) . . ?
C17 C18 C13 118.41(18) . . ?
C17 C18 C19 119.23(16) . . ?
N1 C19 C18 109.47(15) . . ?
N1 C19 H19 108.5 . . ?
N1 C19 C20 111.14(15) . . ?
C18 C19 H19 108.5 . . ?
C20 C19 C18 110.62(16) . . ?
C20 C19 H19 108.5 . . ?
C21 C20 C19 119.2(2) . . ?
C25 C20 C19 122.3(2) . . ?
C25 C20 C21 118.5(2) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 121.1(3) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
N1 C26 H26 107.2 . . ?
N1 C26 C27 115.90(17) . . ?
N1 C26 C33 107.14(17) . . ?
C27 C26 H26 107.2 . . ?
C33 C26 H26 107.2 . . ?
C33 C26 C27 111.70(19) . . ?
C28 C27 C26 120.5(2) . . ?
C32 C27 C26 121.78(19) . . ?
C32 C27 C28 117.7(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
O1 C33 C26 108.42(18) . . ?
O1 C33 H33A 110.0 . . ?
O1 C33 H33B 110.0 . . ?
C26 C33 H33A 110.0 . . ?
C26 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
P1 C1 C2 C3 -179.83(19) . . . . ?
P1 C1 C6 C5 178.4(2) . . . . ?
P1 C7 C8 C9 177.8(2) . . . . ?
P1 C7 C12 C11 -179.36(18) . . . . ?
P1 C13 C14 C15 -178.69(18) . . . . ?
P1 C13 C18 C17 176.37(15) . . . . ?
P1 C13 C18 C19 -4.9(2) . . . . ?
N1 C19 C20 C21 -139.1(2) . . . . ?
N1 C19 C20 C25 40.1(3) . . . . ?
N1 C26 C27 C28 -126.6(2) . . . . ?
N1 C26 C27 C32 54.8(3) . . . . ?
N1 C26 C33 O1 167.7(2) . . . . ?
C1 P1 C7 C8 92.8(2) . . . . ?
C1 P1 C7 C12 -89.22(19) . . . . ?
C1 P1 C13 C14 0.4(2) . . . . ?
C1 P1 C13 C18 -179.62(16) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C7 P1 C1 C2 167.13(17) . . . . ?
C7 P1 C1 C6 -10.7(2) . . . . ?
C7 P1 C13 C14 105.03(17) . . . . ?
C7 P1 C13 C18 -74.94(17) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C7 C12 C11 -1.3(4) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 C7 1.8(4) . . . . ?
C12 C7 C8 C9 -0.2(4) . . . . ?
C13 P1 C1 C2 -88.91(18) . . . . ?
C13 P1 C1 C6 93.3(2) . . . . ?
C13 P1 C7 C8 -12.6(2) . . . . ?
C13 P1 C7 C12 165.39(17) . . . . ?
C13 C14 C15 C16 2.1(4) . . . . ?
C13 C18 C19 N1 125.42(19) . . . . ?
C13 C18 C19 C20 -111.8(2) . . . . ?
C14 C13 C18 C17 -3.6(3) . . . . ?
C14 C13 C18 C19 175.11(18) . . . . ?
C14 C15 C16 C17 -3.0(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C13 2.7(3) . . . . ?
C16 C17 C18 C19 -176.0(2) . . . . ?
C17 C18 C19 N1 -55.9(2) . . . . ?
C17 C18 C19 C20 66.9(2) . . . . ?
C18 C13 C14 C15 1.3(3) . . . . ?
C18 C19 C20 C21 99.1(2) . . . . ?
C18 C19 C20 C25 -81.7(2) . . . . ?
C19 N1 C26 C27 49.1(2) . . . . ?
C19 N1 C26 C33 174.52(18) . . . . ?
C19 C20 C21 C22 178.0(3) . . . . ?
C19 C20 C25 C24 -179.2(2) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C21 C20 C25 C24 0.0(4) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C20 1.1(4) . . . . ?
C25 C20 C21 C22 -1.2(4) . . . . ?
C26 N1 C19 C18 177.10(16) . . . . ?
C26 N1 C19 C20 54.6(2) . . . . ?
C26 C27 C28 C29 -176.7(2) . . . . ?
C26 C27 C32 C31 177.4(2) . . . . ?
C27 C26 C33 O1 -64.4(3) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C28 C27 C32 C31 -1.3(3) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C32 C27 C28 C29 2.0(3) . . . . ?
C33 C26 C27 C28 110.3(2) . . . . ?
C33 C26 C27 C32 -68.3(2) . . . . ?
C34 O1 C33 C26 169.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
