# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_mo_220315_flj_3_10aa_0m
_database_code_depnum_ccdc_archive 'CCDC 2183918'
loop_
_audit_author_name
_audit_author_address
'skybasket skybasket'
;Zhejiang University
China
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-03-18
_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         'C27 H31 N2 O3 P, H2 O'
_chemical_formula_sum            'C27 H34 N3 O3 P'
_chemical_formula_weight         479.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.2201(6)
_cell_length_b                   8.4447(5)
_cell_length_c                   13.8792(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.303(2)
_cell_angle_gamma                90
_cell_volume                     1301.28(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.9588.
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    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5659
_reflns_number_total             5734
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H24A,H24B,H24C,H24D} of C24, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H27D,H27E,H27F,H4A} of C27A, All O(H) groups
2. Restrained distances
 O4-H4A
 0.87 with sigma of 0.02
 C24-C25 \\sim C24-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C24-C26 \\sim C24-C26A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
3. Rigid bond restraints
 C24, C25, C26, C27, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C25A \\sim C26A \\sim C27A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=
 Sof(H26D)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
6.a Free rotating group:
 O4(H4B)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C24(H24A,H24B), C24(H24C,H24D), C25(H25A,H25B), C26(H26A,H26B),
 C25A(H25C,H25D), C26A(H26C,H26D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.43010(3) 0.36288(5) 0.22208(3) 0.02049(11) Uani 1 1 d . . . . .
O1 O 0.54345(11) 0.28249(15) 0.20591(9) 0.0259(3) Uani 1 1 d . . . . .
O2 O 0.84954(14) 0.2720(3) 0.43553(12) 0.0514(5) Uani 1 1 d . . . . .
O3 O 0.85254(14) 0.1060(2) 0.56281(12) 0.0430(4) Uani 1 1 d . . . . .
N1 N 0.12574(15) 0.4383(2) 0.12501(13) 0.0354(4) Uani 1 1 d . . . . .
N2 N 0.32016(14) 0.33857(18) 0.12971(11) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.0370(2) 0.5374(3) 0.09103(19) 0.0453(5) Uani 1 1 d . . . . .
H1 H -0.038852 0.526280 0.113142 0.054 Uiso 1 1 calc R . . . .
C2 C 0.0511(2) 0.6543(3) 0.0257(2) 0.0533(6) Uani 1 1 d . . . . .
H2 H -0.013878 0.723350 0.003141 0.064 Uiso 1 1 calc R . . . .
C3 C 0.1606(2) 0.6711(3) -0.0073(2) 0.0514(6) Uani 1 1 d . . . . .
H3 H 0.171453 0.752154 -0.052642 0.062 Uiso 1 1 calc R . . . .
C4 C 0.2563(2) 0.5681(3) 0.02636(16) 0.0389(5) Uani 1 1 d . . . . .
C5 C 0.23229(17) 0.4550(2) 0.09346(14) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.3750(2) 0.5813(4) -0.01028(19) 0.0560(7) Uani 1 1 d . . . . .
H6A H 0.423487 0.664222 0.025991 0.084 Uiso 1 1 calc GR . . . .
H6B H 0.361645 0.608304 -0.079668 0.084 Uiso 1 1 calc GR . . . .
H6C H 0.417720 0.479926 -0.001137 0.084 Uiso 1 1 calc GR . . . .
C7 C 0.28788(19) 0.1730(3) 0.10073(16) 0.0357(4) Uani 1 1 d . . . . .
H7A H 0.207495 0.147771 0.118146 0.043 Uiso 1 1 calc R . . . .
H7B H 0.347014 0.099703 0.136998 0.043 Uiso 1 1 calc R . . . .
C8 C 0.2861(2) 0.1486(3) -0.00745(19) 0.0485(6) Uani 1 1 d . . . . .
H8A H 0.226079 0.219043 -0.043478 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.265336 0.038305 -0.024203 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.365808 0.172684 -0.024746 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.44834(16) 0.5729(2) 0.23999(12) 0.0239(3) Uani 1 1 d . . . . .
C10 C 0.55972(19) 0.6379(2) 0.22788(14) 0.0305(4) Uani 1 1 d . . . . .
H10 H 0.621390 0.572089 0.209590 0.037 Uiso 1 1 calc R . . . .
C11 C 0.5800(2) 0.7988(3) 0.24266(16) 0.0389(5) Uani 1 1 d . . . . .
H11 H 0.655502 0.843141 0.233760 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4912(2) 0.8948(2) 0.27021(16) 0.0417(5) Uani 1 1 d . . . . .
H12 H 0.505526 1.004889 0.279874 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3812(2) 0.8306(2) 0.28375(16) 0.0404(5) Uani 1 1 d . . . . .
H13 H 0.320546 0.896876 0.303191 0.048 Uiso 1 1 calc R . . . .
C14 C 0.35912(18) 0.6694(2) 0.26902(14) 0.0307(4) Uani 1 1 d . . . . .
H14 H 0.283792 0.625479 0.278699 0.037 Uiso 1 1 calc R . . . .
C15 C 0.37687(16) 0.2861(2) 0.33069(12) 0.0236(3) Uani 1 1 d . . . . .
C16 C 0.25283(17) 0.2707(2) 0.33001(14) 0.0303(4) Uani 1 1 d . . . . .
H16 H 0.199144 0.302259 0.274009 0.036 Uiso 1 1 calc R . . . .
C17 C 0.20678(18) 0.2099(3) 0.41017(16) 0.0365(4) Uani 1 1 d . . . . .
H17 H 0.122231 0.199188 0.408531 0.044 Uiso 1 1 calc R . . . .
C18 C 0.28444(19) 0.1651(3) 0.49235(16) 0.0382(5) Uani 1 1 d . . . . .
H18 H 0.253182 0.123375 0.547133 0.046 Uiso 1 1 calc R . . . .
C19 C 0.40821(18) 0.1813(3) 0.49476(14) 0.0334(4) Uani 1 1 d . . . . .
H19 H 0.460786 0.151082 0.551686 0.040 Uiso 1 1 calc R . . . .
C20 C 0.45665(16) 0.2413(2) 0.41464(13) 0.0255(3) Uani 1 1 d . . . . .
C21 C 0.58857(16) 0.2556(2) 0.42133(13) 0.0266(4) Uani 1 1 d . . . . .
H21 H 0.619864 0.335903 0.384070 0.032 Uiso 1 1 calc R . . . .
C22 C 0.66631(18) 0.1628(3) 0.47650(15) 0.0335(4) Uani 1 1 d . . . . .
H22 H 0.636407 0.077169 0.510434 0.040 Uiso 1 1 calc R . . . .
C23 C 0.79746(18) 0.1886(3) 0.48657(14) 0.0335(4) Uani 1 1 d . . . . .
C24 C 0.9823(2) 0.1229(4) 0.5883(2) 0.0553(7) Uani 1 1 d D U . . .
H24A H 1.018943 0.015995 0.590745 0.066 Uiso 0.684(6) 1 calc R . P A 1
H24B H 1.013239 0.182316 0.535656 0.066 Uiso 0.684(6) 1 calc R . P A 1
H24C H 1.023040 0.147794 0.531460 0.066 Uiso 0.316(6) 1 calc R . P A 2
H24D H 1.020400 0.029590 0.623455 0.066 Uiso 0.316(6) 1 calc R . P A 2
C25 C 1.0224(4) 0.2013(6) 0.6790(3) 0.0560(11) Uani 0.684(6) 1 d D U P A 1
H25A H 1.110203 0.184679 0.696907 0.067 Uiso 0.684(6) 1 calc R . P A 1
H25B H 0.981714 0.153631 0.730722 0.067 Uiso 0.684(6) 1 calc R . P A 1
C26 C 0.9966(5) 0.3756(8) 0.6736(5) 0.0819(16) Uani 0.684(6) 1 d D U P A 1
H26A H 1.040706 0.422358 0.623644 0.098 Uiso 0.684(6) 1 calc R . P A 1
H26B H 0.909535 0.390400 0.651129 0.098 Uiso 0.684(6) 1 calc R . P A 1
C27 C 1.0293(8) 0.4663(10) 0.7665(6) 0.094(2) Uani 0.684(6) 1 d D U P A 1
H27A H 1.020365 0.580021 0.753197 0.141 Uiso 0.684(6) 1 calc GR . P A 1
H27B H 1.112934 0.443295 0.793856 0.141 Uiso 0.684(6) 1 calc GR . P A 1
H27C H 0.975845 0.434994 0.813117 0.141 Uiso 0.684(6) 1 calc GR . P A 1
C25A C 0.9739(9) 0.2787(14) 0.6611(8) 0.062(2) Uani 0.316(6) 1 d D U P A 2
H25C H 0.931377 0.366786 0.623602 0.074 Uiso 0.316(6) 1 calc R . P A 2
H25D H 0.928100 0.249986 0.714377 0.074 Uiso 0.316(6) 1 calc R . P A 2
C26A C 1.0988(8) 0.3297(12) 0.7027(8) 0.065(2) Uani 0.316(6) 1 d D U P A 2
H26C H 1.142826 0.362016 0.649028 0.078 Uiso 0.316(6) 1 calc R . P A 2
H26D H 1.142202 0.238937 0.736661 0.078 Uiso 0.316(6) 1 calc R . P A 2
C27A C 1.0983(13) 0.4680(17) 0.7745(11) 0.079(3) Uani 0.316(6) 1 d D U P A 2
H27D H 1.050914 0.555750 0.742502 0.119 Uiso 0.316(6) 1 calc GR . P A 2
H27E H 1.181110 0.503477 0.795605 0.119 Uiso 0.316(6) 1 calc GR . P A 2
H27F H 1.062447 0.433140 0.831282 0.119 Uiso 0.316(6) 1 calc GR . P A 2
H4A H 0.712(2) 0.341(7) 0.218(4) 0.119 Uiso 1 1 d DR . . . .
O4 O 0.78978(15) 0.3605(3) 0.22376(14) 0.0550(4) Uani 1 1 d D . . . .
H4B H 0.819886 0.350117 0.284786 0.082 Uiso 1 1 d G . . . .


_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 1.4870(13) . ?
P1 N2 1.6586(15) . ?
P1 C9 1.7982(18) . ?
P1 C15 1.8191(18) . ?
O2 C23 1.208(3) . ?
O3 C23 1.342(3) . ?
O3 C24 1.455(3) . ?
N1 C1 1.334(3) . ?
N1 C5 1.339(3) . ?
N2 C5 1.431(2) . ?
N2 C7 1.485(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(3) . ?
C4 C5 1.388(3) . ?
C4 C6 1.497(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.397(3) . ?
C9 C14 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(2) . ?
C15 C20 1.415(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(3) . ?
C20 C21 1.475(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.330(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.474(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.436(5) . ?
C24 C25A 1.670(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.499(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.500(12) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.536(14) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
O4 H4A 0.88(3) . ?
O4 H4B 0.8699 . ?

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 N2 112.56(8) . . ?
O1 P1 C9 112.85(8) . . ?
O1 P1 C15 110.65(8) . . ?
N2 P1 C9 106.62(8) . . ?
N2 P1 C15 107.45(8) . . ?
C9 P1 C15 106.34(8) . . ?
C23 O3 C24 118.16(19) . . ?
C1 N1 C5 118.3(2) . . ?
C5 N2 P1 125.76(13) . . ?
C5 N2 C7 115.01(15) . . ?
C7 N2 P1 116.80(12) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(2) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C6 121.0(2) . . ?
C5 C4 C3 115.8(2) . . ?
C5 C4 C6 123.2(2) . . ?
N1 C5 N2 114.51(17) . . ?
N1 C5 C4 124.15(19) . . ?
C4 C5 N2 121.21(18) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C8 111.38(19) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 117.17(14) . . ?
C14 C9 P1 122.96(15) . . ?
C14 C9 C10 119.81(17) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.06(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 P1 118.27(14) . . ?
C16 C15 C20 119.48(16) . . ?
C20 C15 P1 122.24(13) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.92(18) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.85(18) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.03(18) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.10(18) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C21 122.67(16) . . ?
C19 C20 C15 118.60(16) . . ?
C19 C20 C21 118.73(17) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 C20 123.81(17) . . ?
C22 C21 H21 118.1 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.99(19) . . ?
C23 C22 H22 119.0 . . ?
O2 C23 O3 124.00(19) . . ?
O2 C23 C22 126.27(19) . . ?
O3 C23 C22 109.72(17) . . ?
O3 C24 H24A 108.3 . . ?
O3 C24 H24B 108.3 . . ?
O3 C24 H24C 112.8 . . ?
O3 C24 H24D 112.8 . . ?
O3 C24 C25A 94.7(4) . . ?
H24A C24 H24B 107.4 . . ?
H24C C24 H24D 110.2 . . ?
C25 C24 O3 115.7(3) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C25A C24 H24C 112.8 . . ?
C25A C24 H24D 112.8 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C24 C25 C26 112.0(4) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C25 115.9(5) . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25A H25C 109.8 . . ?
C24 C25A H25D 109.8 . . ?
H25C C25A H25D 108.3 . . ?
C26A C25A C24 109.2(8) . . ?
C26A C25A H25C 109.8 . . ?
C26A C25A H25D 109.8 . . ?
C25A C26A H26C 109.2 . . ?
C25A C26A H26D 109.2 . . ?
C25A C26A C27A 112.2(10) . . ?
H26C C26A H26D 107.9 . . ?
C27A C26A H26C 109.2 . . ?
C27A C26A H26D 109.2 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
H4A O4 H4B 108.0 . . ?

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
O4 H4A O1 0.88(3) 1.94(3) 2.817(2) 176(5) . yes

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 N2 C5 N1 -99.14(19) . . . . ?
P1 N2 C5 C4 84.7(2) . . . . ?
P1 N2 C7 C8 -128.85(16) . . . . ?
P1 C9 C10 C11 -178.70(16) . . . . ?
P1 C9 C14 C13 178.38(16) . . . . ?
P1 C15 C16 C17 178.76(16) . . . . ?
P1 C15 C20 C19 -179.16(15) . . . . ?
P1 C15 C20 C21 1.0(3) . . . . ?
O1 P1 N2 C5 -142.82(15) . . . . ?
O1 P1 N2 C7 55.81(17) . . . . ?
O1 P1 C9 C10 5.83(16) . . . . ?
O1 P1 C9 C14 -171.31(14) . . . . ?
O1 P1 C15 C16 -143.53(15) . . . . ?
O1 P1 C15 C20 36.12(17) . . . . ?
O3 C24 C25 C26 -72.0(5) . . . . ?
O3 C24 C25A C26A 179.7(8) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
N2 P1 C9 C10 -118.24(15) . . . . ?
N2 P1 C9 C14 64.62(17) . . . . ?
N2 P1 C15 C16 -20.28(17) . . . . ?
N2 P1 C15 C20 159.37(14) . . . . ?
C1 N1 C5 N2 -176.88(19) . . . . ?
C1 N1 C5 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C2 C3 C4 C6 178.4(3) . . . . ?
C3 C4 C5 N1 1.2(3) . . . . ?
C3 C4 C5 N2 177.0(2) . . . . ?
C5 N1 C1 C2 0.0(4) . . . . ?
C5 N2 C7 C8 67.8(2) . . . . ?
C6 C4 C5 N1 -178.0(2) . . . . ?
C6 C4 C5 N2 -2.2(3) . . . . ?
C7 N2 C5 N1 62.5(2) . . . . ?
C7 N2 C5 C4 -113.6(2) . . . . ?
C9 P1 N2 C5 -18.57(18) . . . . ?
C9 P1 N2 C7 -179.94(15) . . . . ?
C9 P1 C15 C16 93.58(16) . . . . ?
C9 P1 C15 C20 -86.77(16) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C9 C14 C13 1.3(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C14 C9 C10 C11 -1.5(3) . . . . ?
C15 P1 N2 C5 95.10(17) . . . . ?
C15 P1 N2 C7 -66.27(16) . . . . ?
C15 P1 C9 C10 127.32(14) . . . . ?
C15 P1 C9 C14 -49.82(17) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C15 C20 C21 C22 -151.7(2) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C16 C15 C20 C21 -179.30(18) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C15 0.2(3) . . . . ?
C18 C19 C20 C21 -180.0(2) . . . . ?
C19 C20 C21 C22 28.5(3) . . . . ?
C20 C15 C16 C17 -0.9(3) . . . . ?
C20 C21 C22 C23 -175.45(18) . . . . ?
C21 C22 C23 O2 -14.4(4) . . . . ?
C21 C22 C23 O3 165.0(2) . . . . ?
C23 O3 C24 C25 112.0(3) . . . . ?
C23 O3 C24 C25A 87.9(5) . . . . ?
C24 O3 C23 O2 2.8(4) . . . . ?
C24 O3 C23 C22 -176.6(2) . . . . ?
C24 C25 C26 C27 176.8(6) . . . . ?
C24 C25A C26A C27A -177.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
