# Supplementary Information (SI) for ChemComm.
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2387065'
loop_
_audit_author_name
_audit_author_address
'Dongping Xu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C38 H30 N2 O2 P2)'
_chemical_formula_sum            'C152 H120 N8 O8 P8'
_chemical_formula_weight         2434.31
_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           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                   15.300(8)
_cell_length_b                   17.905(10)
_cell_length_c                   12.534(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.995(6)
_cell_angle_gamma                90
_cell_volume                     3161(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5964
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.256
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.8193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.604
_diffrn_reflns_theta_min         1.446
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                4849
_reflns_number_total             7775
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.038
_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)+(0.0600P)²+0.0364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N006(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C24(H24), C26(H26), C00K(H00K), C00L(H00L), C00M(H00M), C25(H25),
 C00O(H00O), C32(H32), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018)
;
_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
P001 P 0.70419(4) 0.54063(3) 0.37282(4) 0.03524(14) Uani 1 1 d . . . . .
P002 P 0.71805(4) 0.35158(3) 0.47294(5) 0.03702(15) Uani 1 1 d . . . . .
O003 O 0.68132(10) 0.62105(7) 0.37950(12) 0.0449(4) Uani 1 1 d . . . . .
O004 O 0.74217(11) 0.36877(8) 0.37335(12) 0.0484(4) Uani 1 1 d . . . . .
N005 N 0.73002(12) 0.43010(8) 0.55444(13) 0.0355(4) Uani 1 1 d . . . . .
N006 N 0.81134(13) 0.62187(9) 0.61300(15) 0.0444(4) Uani 1 1 d . . . . .
H00A H 0.774283 0.645093 0.551097 0.053 Uiso 1 1 d R U . . .
H00B H 0.809635 0.644853 0.673017 0.053 Uiso 1 1 d R U . . .
C21 C 0.78151(13) 0.54858(10) 0.61242(16) 0.0328(4) Uani 1 1 d . . . . .
C33 C 0.74430(13) 0.50318(10) 0.51667(16) 0.0334(4) Uani 1 1 d . . . . .
C22 C 0.78989(13) 0.50579(10) 0.71321(16) 0.0323(4) Uani 1 1 d . . . . .
C28 C 0.85080(14) 0.59991(10) 0.87947(16) 0.0355(4) Uani 1 1 d . . . . .
C23 C 0.82153(13) 0.52378(10) 0.83202(17) 0.0353(4) Uani 1 1 d . . . . .
C27 C 0.75719(14) 0.43353(10) 0.67423(17) 0.0355(4) Uani 1 1 d . . . . .
C00D C 0.79714(15) 0.28530(10) 0.57000(17) 0.0383(5) Uani 1 1 d . . . . .
C29 C 0.94235(15) 0.61434(12) 0.95751(18) 0.0438(5) Uani 1 1 d . . . . .
H29 H 0.987494 0.576455 0.977148 0.053 Uiso 1 1 calc R U . . .
C00F C 0.79686(14) 0.53474(11) 0.31818(17) 0.0374(5) Uani 1 1 d . . . . .
C00G C 0.60062(14) 0.49220(11) 0.27698(18) 0.0412(5) Uani 1 1 d . . . . .
C24 C 0.81980(15) 0.46717(11) 0.90668(18) 0.0442(5) Uani 1 1 d . . . . .
H24 H 0.841215 0.477064 0.985639 0.053 Uiso 1 1 calc R U . . .
C00I C 0.59948(15) 0.31816(11) 0.43766(18) 0.0431(5) Uani 1 1 d . . . . .
C26 C 0.75408(16) 0.37815(11) 0.75097(18) 0.0446(5) Uani 1 1 d . . . . .
H26 H 0.730573 0.330771 0.724668 0.054 Uiso 1 1 calc R U . . .
C00K C 0.88069(14) 0.49557(12) 0.37057(19) 0.0453(5) Uani 1 1 d . . . . .
H00K H 0.889255 0.465084 0.433948 0.054 Uiso 1 1 calc R U . . .
C00L C 0.76797(16) 0.21920(11) 0.60453(19) 0.0477(5) Uani 1 1 d . . . . .
H00L H 0.703750 0.207224 0.576014 0.057 Uiso 1 1 calc R U . . .
C00M C 0.78541(16) 0.65817(11) 0.85073(19) 0.0485(6) Uani 1 1 d . . . . .
H00M H 0.723520 0.649832 0.798248 0.058 Uiso 1 1 calc R U . . .
C25 C 0.78682(17) 0.39588(12) 0.86644(19) 0.0496(6) Uani 1 1 d . . . . .
H25 H 0.786996 0.359352 0.919273 0.060 Uiso 1 1 calc R U . . .
C00O C 0.89394(16) 0.30160(12) 0.6144(2) 0.0505(6) Uani 1 1 d . . . . .
H00O H 0.915057 0.345256 0.592009 0.061 Uiso 1 1 calc R U . . .
C32 C 0.96761(17) 0.68420(13) 1.0066(2) 0.0556(6) Uani 1 1 d . . . . .
H32 H 1.029171 0.692707 1.059917 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.78611(18) 0.57898(13) 0.2232(2) 0.0549(6) Uani 1 1 d . . . . .
H00Q H 0.730122 0.605714 0.187078 0.066 Uiso 1 1 calc R U . . .
C00R C 0.95194(16) 0.50159(13) 0.3289(2) 0.0548(6) Uani 1 1 d . . . . .
H00R H 1.008450 0.475504 0.365077 0.066 Uiso 1 1 calc R U . . .
C00S C 0.90247(19) 0.74110(13) 0.9773(2) 0.0594(7) Uani 1 1 d . . . . .
H00S H 0.919863 0.788183 1.010116 0.071 Uiso 1 1 calc R U . . .
C00T C 0.83337(19) 0.17136(12) 0.6805(2) 0.0572(6) Uani 1 1 d . . . . .
H00T H 0.813165 0.127217 0.702728 0.069 Uiso 1 1 calc R U . . .
C00U C 0.54487(16) 0.33911(13) 0.4984(2) 0.0576(6) Uani 1 1 d . . . . .
H00U H 0.568382 0.374018 0.557825 0.069 Uiso 1 1 calc R U . . .
C00V C 0.81117(19) 0.72819(13) 0.8991(2) 0.0596(6) Uani 1 1 d . . . . .
H00V H 0.766798 0.766652 0.878787 0.072 Uiso 1 1 calc R U . . .
C00W C 0.93982(18) 0.54560(14) 0.2351(2) 0.0613(7) Uani 1 1 d . . . . .
H00W H 0.988009 0.549480 0.207704 0.074 Uiso 1 1 calc R U . . .
C00X C 0.95842(17) 0.25371(14) 0.6909(2) 0.0603(6) Uani 1 1 d . . . . .
H00X H 1.022748 0.265416 0.720702 0.072 Uiso 1 1 calc R U . . .
C00Y C 0.92824(19) 0.18870(14) 0.7236(2) 0.0608(7) Uani 1 1 d . . . . .
H00Y H 0.972189 0.156323 0.775008 0.073 Uiso 1 1 calc R U . . .
C00Z C 0.59567(18) 0.45391(14) 0.1792(2) 0.0616(7) Uani 1 1 d . . . . .
H00Z H 0.649890 0.447972 0.163536 0.074 Uiso 1 1 calc R U . . .
C010 C 0.56199(18) 0.26719(13) 0.3480(2) 0.0650(7) Uani 1 1 d . . . . .
H010 H 0.596796 0.253525 0.304668 0.078 Uiso 1 1 calc R U . . .
C011 C 0.8564(2) 0.58410(14) 0.1814(2) 0.0649(7) Uani 1 1 d . . . . .
H011 H 0.847625 0.613557 0.116928 0.078 Uiso 1 1 calc R U . . .
C012 C 0.45562(18) 0.30865(16) 0.4718(3) 0.0726(8) Uani 1 1 d . . . . .
H012 H 0.419409 0.322980 0.513054 0.087 Uiso 1 1 calc R U . . .
C013 C 0.51864(17) 0.50005(16) 0.2975(2) 0.0698(7) Uani 1 1 d . . . . .
H013 H 0.520644 0.525888 0.362826 0.084 Uiso 1 1 calc R U . . .
C014 C 0.4731(2) 0.23647(15) 0.3226(3) 0.0800(9) Uani 1 1 d . . . . .
H014 H 0.448816 0.201538 0.263408 0.096 Uiso 1 1 calc R U . . .
C015 C 0.42109(19) 0.25748(16) 0.3845(3) 0.0754(8) Uani 1 1 d . . . . .
H015 H 0.361376 0.236700 0.367107 0.090 Uiso 1 1 calc R U . . .
C016 C 0.5097(2) 0.42424(17) 0.1040(2) 0.0844(9) Uani 1 1 d . . . . .
H016 H 0.506514 0.398188 0.038423 0.101 Uiso 1 1 calc R U . . .
C017 C 0.4299(2) 0.4333(2) 0.1263(3) 0.0954(11) Uani 1 1 d . . . . .
H017 H 0.372236 0.414044 0.075209 0.114 Uiso 1 1 calc R U . . .
C018 C 0.4344(2) 0.4702(2) 0.2228(3) 0.0956(11) Uani 1 1 d . . . . .
H018 H 0.380076 0.475303 0.238424 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
P001 O003 1.4919(16) . ?
P001 C33 1.792(2) . ?
P001 C00F 1.803(2) . ?
P001 C00G 1.794(2) . ?
P002 O004 1.4659(16) . ?
P002 N005 1.7050(17) . ?
P002 C00D 1.790(2) . ?
P002 C00I 1.794(2) . ?
N005 C33 1.437(2) . ?
N005 C27 1.394(3) . ?
N006 H00A 0.8675 . ?
N006 H00B 0.8668 . ?
N006 C21 1.389(2) . ?
C21 C33 1.375(3) . ?
C21 C22 1.440(3) . ?
C22 C23 1.412(3) . ?
C22 C27 1.404(3) . ?
C28 C23 1.485(3) . ?
C28 C29 1.384(3) . ?
C28 C00M 1.392(3) . ?
C23 C24 1.387(3) . ?
C27 C26 1.395(3) . ?
C00D C00L 1.392(3) . ?
C00D C00O 1.394(3) . ?
C29 H29 0.9300 . ?
C29 C32 1.381(3) . ?
C00F C00K 1.382(3) . ?
C00F C00Q 1.385(3) . ?
C00G C00Z 1.381(3) . ?
C00G C013 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(3) . ?
C00I C00U 1.384(3) . ?
C00I C010 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.371(3) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.384(3) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.377(3) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.381(3) . ?
C25 H25 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00X 1.375(3) . ?
C32 H32 0.9300 . ?
C32 C00S 1.371(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.371(3) . ?
C00R H00R 0.9300 . ?
C00R C00W 1.366(3) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.377(3) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.372(3) . ?
C00U H00U 0.9300 . ?
C00U C012 1.385(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C011 1.373(4) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.372(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.390(3) . ?
C010 H010 0.9300 . ?
C010 C014 1.384(4) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C015 1.365(4) . ?
C013 H013 0.9300 . ?
C013 C018 1.371(4) . ?
C014 H014 0.9300 . ?
C014 C015 1.363(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.364(5) . ?
C017 H017 0.9300 . ?
C017 C018 1.357(4) . ?
C018 H018 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
O003 P001 C33 107.47(8) . . ?
O003 P001 C00F 108.32(9) . . ?
O003 P001 C00G 109.81(9) . . ?
C33 P001 C00F 110.44(10) . . ?
C33 P001 C00G 111.01(9) . . ?
C00G P001 C00F 109.72(10) . . ?
O004 P002 N005 109.46(8) . . ?
O004 P002 C00D 112.94(10) . . ?
O004 P002 C00I 115.27(10) . . ?
N005 P002 C00D 104.70(9) . . ?
N005 P002 C00I 106.52(9) . . ?
C00D P002 C00I 107.25(10) . . ?
C33 N005 P002 123.23(13) . . ?
C27 N005 P002 126.78(13) . . ?
C27 N005 C33 107.15(15) . . ?
H00A N006 H00B 108.5 . . ?
C21 N006 H00A 110.5 . . ?
C21 N006 H00B 109.4 . . ?
N006 C21 C22 125.59(17) . . ?
C33 C21 N006 125.90(17) . . ?
C33 C21 C22 108.41(16) . . ?
N005 C33 P001 129.47(14) . . ?
C21 C33 P001 121.27(14) . . ?
C21 C33 N005 108.37(16) . . ?
C23 C22 C21 132.89(17) . . ?
C27 C22 C21 106.70(16) . . ?
C27 C22 C23 120.40(17) . . ?
C29 C28 C23 121.20(17) . . ?
C29 C28 C00M 118.03(19) . . ?
C00M C28 C23 120.71(18) . . ?
C22 C23 C28 123.88(17) . . ?
C24 C23 C22 117.13(18) . . ?
C24 C23 C28 118.89(18) . . ?
N005 C27 C22 109.34(16) . . ?
N005 C27 C26 129.42(17) . . ?
C26 C27 C22 121.23(18) . . ?
C00L C00D P002 124.15(17) . . ?
C00L C00D C00O 118.26(19) . . ?
C00O C00D P002 117.59(15) . . ?
C28 C29 H29 119.5 . . ?
C32 C29 C28 120.9(2) . . ?
C32 C29 H29 119.5 . . ?
C00K C00F P001 124.81(16) . . ?
C00K C00F C00Q 118.4(2) . . ?
C00Q C00F P001 116.50(17) . . ?
C00Z C00G P001 124.21(18) . . ?
C00Z C00G C013 118.5(2) . . ?
C013 C00G P001 117.02(18) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.7(2) . . ?
C25 C24 H24 119.2 . . ?
C00U C00I P002 122.93(17) . . ?
C00U C00I C010 118.5(2) . . ?
C010 C00I P002 118.55(18) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 C27 117.79(19) . . ?
C25 C26 H26 121.1 . . ?
C00F C00K H00K 119.9 . . ?
C00F C00K C00R 120.2(2) . . ?
C00R C00K H00K 119.9 . . ?
C00D C00L H00L 119.7 . . ?
C00T C00L C00D 120.6(2) . . ?
C00T C00L H00L 119.7 . . ?
C28 C00M H00M 119.5 . . ?
C00V C00M C28 120.9(2) . . ?
C00V C00M H00M 119.5 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.1 . . ?
C00D C00O H00O 119.7 . . ?
C00X C00O C00D 120.6(2) . . ?
C00X C00O H00O 119.7 . . ?
C29 C32 H32 119.8 . . ?
C00S C32 C29 120.4(2) . . ?
C00S C32 H32 119.8 . . ?
C00F C00Q H00Q 119.4 . . ?
C011 C00Q C00F 121.3(2) . . ?
C011 C00Q H00Q 119.4 . . ?
C00K C00R H00R 119.8 . . ?
C00W C00R C00K 120.5(2) . . ?
C00W C00R H00R 119.8 . . ?
C32 C00S H00S 120.2 . . ?
C32 C00S C00V 119.7(2) . . ?
C00V C00S H00S 120.2 . . ?
C00L C00T H00T 119.9 . . ?
C00Y C00T C00L 120.2(2) . . ?
C00Y C00T H00T 119.9 . . ?
C00I C00U H00U 119.6 . . ?
C00I C00U C012 120.7(2) . . ?
C012 C00U H00U 119.6 . . ?
C00M C00V H00V 120.0 . . ?
C00S C00V C00M 120.1(2) . . ?
C00S C00V H00V 120.0 . . ?
C00R C00W H00W 120.0 . . ?
C00R C00W C011 119.9(2) . . ?
C011 C00W H00W 120.0 . . ?
C00O C00X H00X 119.9 . . ?
C00Y C00X C00O 120.3(2) . . ?
C00Y C00X H00X 119.9 . . ?
C00T C00Y C00X 120.1(2) . . ?
C00T C00Y H00Y 119.9 . . ?
C00X C00Y H00Y 119.9 . . ?
C00G C00Z H00Z 120.0 . . ?
C00G C00Z C016 120.0(3) . . ?
C016 C00Z H00Z 120.0 . . ?
C00I C010 H010 119.8 . . ?
C014 C010 C00I 120.4(3) . . ?
C014 C010 H010 119.8 . . ?
C00Q C011 C00W 119.8(2) . . ?
C00Q C011 H011 120.1 . . ?
C00W C011 H011 120.1 . . ?
C00U C012 H012 120.2 . . ?
C015 C012 C00U 119.6(3) . . ?
C015 C012 H012 120.2 . . ?
C00G C013 H013 119.6 . . ?
C018 C013 C00G 120.8(3) . . ?
C018 C013 H013 119.6 . . ?
C010 C014 H014 120.0 . . ?
C015 C014 C010 119.9(3) . . ?
C015 C014 H014 120.0 . . ?
C012 C015 H015 119.6 . . ?
C014 C015 C012 120.8(3) . . ?
C014 C015 H015 119.6 . . ?
C00Z C016 H016 119.9 . . ?
C017 C016 C00Z 120.1(3) . . ?
C017 C016 H016 119.9 . . ?
C016 C017 H017 119.9 . . ?
C018 C017 C016 120.1(3) . . ?
C018 C017 H017 119.9 . . ?
C013 C018 H018 119.8 . . ?
C017 C018 C013 120.4(3) . . ?
C017 C018 H018 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
P001 C00F C00K C00R -172.53(16) . . . . ?
P001 C00F C00Q C011 173.85(19) . . . . ?
P001 C00G C00Z C016 -173.7(2) . . . . ?
P001 C00G C013 C018 174.4(2) . . . . ?
P002 N005 C33 P001 30.4(2) . . . . ?
P002 N005 C33 C21 -160.53(14) . . . . ?
P002 N005 C27 C22 159.99(14) . . . . ?
P002 N005 C27 C26 -21.0(3) . . . . ?
P002 C00D C00L C00T -179.37(17) . . . . ?
P002 C00D C00O C00X 178.87(17) . . . . ?
P002 C00I C00U C012 -176.50(19) . . . . ?
P002 C00I C010 C014 176.0(2) . . . . ?
O003 P001 C33 N005 144.62(17) . . . . ?
O003 P001 C33 C21 -23.25(18) . . . . ?
O003 P001 C00F C00K 127.84(17) . . . . ?
O003 P001 C00F C00Q -45.49(18) . . . . ?
O003 P001 C00G C00Z 121.44(19) . . . . ?
O003 P001 C00G C013 -52.3(2) . . . . ?
O004 P002 N005 C33 10.47(18) . . . . ?
O004 P002 N005 C27 -147.95(16) . . . . ?
O004 P002 C00D C00L -125.48(18) . . . . ?
O004 P002 C00D C00O 55.17(19) . . . . ?
O004 P002 C00I C00U -140.59(19) . . . . ?
O004 P002 C00I C010 41.6(2) . . . . ?
N005 P002 C00D C00L 115.51(18) . . . . ?
N005 P002 C00D C00O -63.84(18) . . . . ?
N005 P002 C00I C00U -19.0(2) . . . . ?
N005 P002 C00I C010 163.23(18) . . . . ?
N005 C27 C26 C25 179.0(2) . . . . ?
N006 C21 C33 P001 -14.6(3) . . . . ?
N006 C21 C33 N005 175.23(17) . . . . ?
N006 C21 C22 C23 4.7(3) . . . . ?
N006 C21 C22 C27 -176.00(18) . . . . ?
C21 C22 C23 C28 3.6(3) . . . . ?
C21 C22 C23 C24 180.0(2) . . . . ?
C21 C22 C27 N005 0.5(2) . . . . ?
C21 C22 C27 C26 -178.65(18) . . . . ?
C33 P001 C00F C00K 10.4(2) . . . . ?
C33 P001 C00F C00Q -162.94(16) . . . . ?
C33 P001 C00G C00Z -119.86(19) . . . . ?
C33 P001 C00G C013 66.4(2) . . . . ?
C33 N005 C27 C22 -1.2(2) . . . . ?
C33 N005 C27 C26 177.8(2) . . . . ?
C33 C21 C22 C23 -178.8(2) . . . . ?
C33 C21 C22 C27 0.5(2) . . . . ?
C22 C21 C33 P001 168.94(13) . . . . ?
C22 C21 C33 N005 -1.2(2) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C22 C27 C26 C25 -2.0(3) . . . . ?
C28 C23 C24 C25 175.49(19) . . . . ?
C28 C29 C32 C00S -1.1(3) . . . . ?
C28 C00M C00V C00S -0.3(4) . . . . ?
C23 C22 C27 N005 179.87(17) . . . . ?
C23 C22 C27 C26 0.7(3) . . . . ?
C23 C28 C29 C32 -176.1(2) . . . . ?
C23 C28 C00M C00V 176.8(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C27 N005 C33 P001 -167.57(15) . . . . ?
C27 N005 C33 C21 1.5(2) . . . . ?
C27 C22 C23 C28 -175.55(17) . . . . ?
C27 C22 C23 C24 0.8(3) . . . . ?
C27 C26 C25 C24 1.8(3) . . . . ?
C00D P002 N005 C33 131.81(16) . . . . ?
C00D P002 N005 C27 -26.61(19) . . . . ?
C00D P002 C00I C00U 92.7(2) . . . . ?
C00D P002 C00I C010 -85.1(2) . . . . ?
C00D C00L C00T C00Y 0.3(4) . . . . ?
C00D C00O C00X C00Y 0.7(4) . . . . ?
C29 C28 C23 C22 -118.1(2) . . . . ?
C29 C28 C23 C24 65.6(3) . . . . ?
C29 C28 C00M C00V -0.2(3) . . . . ?
C29 C32 C00S C00V 0.5(4) . . . . ?
C00F P001 C33 N005 -97.41(18) . . . . ?
C00F P001 C33 C21 94.72(17) . . . . ?
C00F P001 C00G C00Z 2.5(2) . . . . ?
C00F P001 C00G C013 -171.27(18) . . . . ?
C00F C00K C00R C00W -0.7(3) . . . . ?
C00F C00Q C011 C00W -0.9(4) . . . . ?
C00G P001 C33 N005 24.5(2) . . . . ?
C00G P001 C33 C21 -143.34(16) . . . . ?
C00G P001 C00F C00K -112.30(18) . . . . ?
C00G P001 C00F C00Q 74.37(18) . . . . ?
C00G C00Z C016 C017 0.4(4) . . . . ?
C00G C013 C018 C017 -0.9(5) . . . . ?
C00I P002 N005 C33 -114.77(16) . . . . ?
C00I P002 N005 C27 86.81(18) . . . . ?
C00I P002 C00D C00L 2.6(2) . . . . ?
C00I P002 C00D C00O -176.75(16) . . . . ?
C00I C00U C012 C015 -0.1(4) . . . . ?
C00I C010 C014 C015 1.3(4) . . . . ?
C00K C00F C00Q C011 0.1(3) . . . . ?
C00K C00R C00W C011 -0.1(4) . . . . ?
C00L C00D C00O C00X -0.5(3) . . . . ?
C00L C00T C00Y C00X -0.1(4) . . . . ?
C00M C28 C23 C22 64.9(3) . . . . ?
C00M C28 C23 C24 -111.4(2) . . . . ?
C00M C28 C29 C32 0.9(3) . . . . ?
C00O C00D C00L C00T 0.0(3) . . . . ?
C00O C00X C00Y C00T -0.4(4) . . . . ?
C32 C00S C00V C00M 0.2(4) . . . . ?
C00Q C00F C00K C00R 0.7(3) . . . . ?
C00R C00W C011 C00Q 0.9(4) . . . . ?
C00U C00I C010 C014 -1.9(4) . . . . ?
C00U C012 C015 C014 -0.6(4) . . . . ?
C00Z C00G C013 C018 0.3(4) . . . . ?
C00Z C016 C017 C018 -1.0(5) . . . . ?
C010 C00I C00U C012 1.3(4) . . . . ?
C010 C014 C015 C012 0.0(5) . . . . ?
C013 C00G C00Z C016 0.0(4) . . . . ?
C016 C017 C018 C013 1.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20220925c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2387066'
loop_
_audit_author_name
_audit_author_address
'Dongping Xu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N2 O P, C H4 O'
_chemical_formula_sum            'C27 H25 N2 O2 P'
_chemical_formula_weight         440.46
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3695(12)
_cell_length_b                   10.144(2)
_cell_length_c                   14.956(3)
_cell_angle_alpha                72.992(7)
_cell_angle_beta                 78.674(6)
_cell_angle_gamma                80.115(6)
_cell_volume                     1181.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    297.15
_cell_measurement_theta_max      27.433
_cell_measurement_theta_min      2.861
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1160 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8519.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                4237
_reflns_number_total             5408
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.078
_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)+(0.0539P)²+1.2518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C11(H11), C17(H17), C9(H9), C8(H8), C22(H22), C15(H15), C26(H26),
 C1(H1), C18(H18), C5(H5), C25(H25), C20(H20), C19(H19), C24(H24), C2(H2A),
 C23(H23), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2B)
;
_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 0.66646(7) 0.28587(6) 0.33780(4) 0.03652(17) Uani 1 1 d . . . . .
O1 O 0.4901(2) 0.3390(2) 0.33015(14) 0.0504(5) Uani 1 1 d . . . . .
N2 N 0.9518(2) 0.4192(2) 0.27894(13) 0.0384(4) Uani 1 1 d . . . . .
H2 H 1.000314 0.367898 0.325071 0.046 Uiso 1 1 calc R U . . .
O2 O 0.1822(3) 0.2701(3) 0.40114(16) 0.0722(7) Uani 1 1 d . . . . .
H2B H 0.272741 0.289965 0.372624 0.108 Uiso 1 1 calc R U . . .
N1 N 0.6095(3) 0.5418(3) 0.15011(18) 0.0595(7) Uani 1 1 d . . . . .
H1A H 0.627346 0.550545 0.089800 0.071 Uiso 1 1 d R U . . .
H1B H 0.548107 0.476112 0.177159 0.071 Uiso 1 1 d R U . . .
C12 C 0.9005(3) 0.5822(2) 0.14428(15) 0.0314(4) Uani 1 1 d . . . . .
C13 C 0.7583(3) 0.5099(2) 0.18351(16) 0.0353(5) Uani 1 1 d . . . . .
C14 C 0.7940(3) 0.4102(2) 0.26514(16) 0.0375(5) Uani 1 1 d . . . . .
C10 C 1.0156(3) 0.5228(2) 0.20716(15) 0.0335(5) Uani 1 1 d . . . . .
C7 C 0.9396(3) 0.6915(2) 0.06349(16) 0.0363(5) Uani 1 1 d . . . . .
C16 C 0.7107(3) 0.2503(2) 0.45643(16) 0.0373(5) Uani 1 1 d . . . . .
C6 C 0.8255(3) 0.7568(2) -0.00577(16) 0.0384(5) Uani 1 1 d . . . . .
C21 C 0.7248(3) 0.1270(3) 0.30381(16) 0.0384(5) Uani 1 1 d . . . . .
C11 C 1.1682(3) 0.5715(3) 0.19287(19) 0.0440(6) Uani 1 1 d . . . . .
H11 H 1.242504 0.533134 0.235122 0.053 Uiso 1 1 calc R U . . .
C17 C 0.7739(3) 0.1213(3) 0.50786(19) 0.0472(6) Uani 1 1 d . . . . .
H17 H 0.801910 0.048000 0.480022 0.057 Uiso 1 1 calc R U . . .
C9 C 1.2028(3) 0.6781(3) 0.1140(2) 0.0520(7) Uani 1 1 d . . . . .
H9 H 1.303469 0.711935 0.102212 0.062 Uiso 1 1 calc R U . . .
C8 C 1.0914(3) 0.7377(3) 0.0505(2) 0.0481(6) Uani 1 1 d . . . . .
H8 H 1.119935 0.810359 -0.002025 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8656(4) 0.1051(3) 0.2408(2) 0.0561(7) Uani 1 1 d . . . . .
H22 H 0.934925 0.173801 0.215020 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6712(4) 0.3596(3) 0.4992(2) 0.0535(7) Uani 1 1 d . . . . .
H15 H 0.630462 0.447111 0.465072 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6221(3) 0.0239(3) 0.3405(2) 0.0526(6) Uani 1 1 d . . . . .
H26 H 0.526558 0.038181 0.382111 0.063 Uiso 1 1 calc R U . . .
C1 C 0.7828(4) 0.6823(3) -0.0599(2) 0.0548(7) Uani 1 1 d . . . . .
H1 H 0.824517 0.589181 -0.051757 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7956(4) 0.1010(3) 0.6009(2) 0.0601(8) Uani 1 1 d . . . . .
H18 H 0.838016 0.014219 0.635286 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7598(4) 0.8950(3) -0.0197(2) 0.0640(8) Uani 1 1 d . . . . .
H5 H 0.787379 0.947953 0.015069 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6610(5) -0.1001(3) 0.3155(3) 0.0679(9) Uani 1 1 d . . . . .
H25 H 0.592101 -0.169240 0.340446 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6924(5) 0.3382(4) 0.5919(2) 0.0665(9) Uani 1 1 d . . . . .
H20 H 0.664638 0.410926 0.620248 0.080 Uiso 1 1 calc R U . . .
C19 C 0.7545(4) 0.2093(4) 0.6421(2) 0.0647(8) Uani 1 1 d . . . . .
H19 H 0.768729 0.195317 0.704495 0.078 Uiso 1 1 calc R U . . .
C24 C 0.8016(5) -0.1206(4) 0.2536(3) 0.0730(10) Uani 1 1 d . . . . .
H24 H 0.827740 -0.204055 0.236914 0.088 Uiso 1 1 calc R U . . .
C2 C 0.6790(5) 0.7446(4) -0.1256(2) 0.0723(9) Uani 1 1 d . . . . .
H2A H 0.654047 0.693551 -0.162486 0.087 Uiso 1 1 calc R U . . .
C23 C 0.9029(5) -0.0203(4) 0.2164(2) 0.0750(10) Uani 1 1 d . . . . .
H23 H 0.997601 -0.035370 0.174498 0.090 Uiso 1 1 calc R U . . .
C3 C 0.6127(5) 0.8796(4) -0.1374(3) 0.0800(11) Uani 1 1 d . . . . .
H3 H 0.540504 0.920018 -0.180620 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6537(5) 0.9549(4) -0.0847(3) 0.0842(12) Uani 1 1 d . . . . .
H4 H 0.609732 1.047535 -0.092784 0.101 Uiso 1 1 calc R U . . .
C00W C 0.1541(5) 0.3029(6) 0.4861(3) 0.0969(14) Uani 1 1 d . . . . .
H00A H 0.100052 0.396153 0.478180 0.145 Uiso 1 1 calc R U . . .
H00B H 0.256880 0.295868 0.507571 0.145 Uiso 1 1 calc R U . . .
H00C H 0.085908 0.239783 0.531922 0.145 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 1.4965(17) . ?
P1 C14 1.765(2) . ?
P1 C16 1.804(2) . ?
P1 C21 1.791(3) . ?
N2 H2 0.8600 . ?
N2 C14 1.398(3) . ?
N2 C10 1.360(3) . ?
O2 H2B 0.8200 . ?
O2 C00W 1.373(5) . ?
N1 H1A 0.8652 . ?
N1 H1B 0.8658 . ?
N1 C13 1.385(3) . ?
C12 C13 1.439(3) . ?
C12 C10 1.414(3) . ?
C12 C7 1.408(3) . ?
C13 C14 1.386(3) . ?
C10 C11 1.404(3) . ?
C7 C6 1.482(3) . ?
C7 C8 1.388(3) . ?
C16 C17 1.385(3) . ?
C16 C15 1.397(3) . ?
C6 C1 1.385(4) . ?
C6 C5 1.385(4) . ?
C21 C22 1.386(3) . ?
C21 C26 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C9 1.368(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.398(4) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.392(4) . ?
C15 H15 0.9300 . ?
C15 C20 1.381(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.384(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.374(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.375(5) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.358(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.360(5) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 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 C14 110.26(11) . . ?
O1 P1 C16 112.87(11) . . ?
O1 P1 C21 111.17(11) . . ?
C14 P1 C16 106.65(11) . . ?
C14 P1 C21 109.10(11) . . ?
C21 P1 C16 106.59(11) . . ?
C14 N2 H2 125.7 . . ?
C10 N2 H2 125.7 . . ?
C10 N2 C14 108.54(18) . . ?
C00W O2 H2B 109.5 . . ?
H1A N1 H1B 108.4 . . ?
C13 N1 H1A 109.0 . . ?
C13 N1 H1B 110.7 . . ?
C10 C12 C13 106.11(19) . . ?
C7 C12 C13 134.1(2) . . ?
C7 C12 C10 119.8(2) . . ?
N1 C13 C12 126.3(2) . . ?
N1 C13 C14 126.5(2) . . ?
C14 C13 C12 107.08(19) . . ?
N2 C14 P1 124.90(17) . . ?
C13 C14 P1 126.10(17) . . ?
C13 C14 N2 108.9(2) . . ?
N2 C10 C12 109.32(19) . . ?
N2 C10 C11 128.7(2) . . ?
C11 C10 C12 121.9(2) . . ?
C12 C7 C6 122.5(2) . . ?
C8 C7 C12 117.3(2) . . ?
C8 C7 C6 120.2(2) . . ?
C17 C16 P1 124.00(19) . . ?
C17 C16 C15 119.0(2) . . ?
C15 C16 P1 116.97(19) . . ?
C1 C6 C7 121.0(2) . . ?
C1 C6 C5 117.8(3) . . ?
C5 C6 C7 121.2(2) . . ?
C22 C21 P1 122.6(2) . . ?
C26 C21 P1 118.16(19) . . ?
C26 C21 C22 119.2(3) . . ?
C10 C11 H11 121.5 . . ?
C9 C11 C10 117.0(2) . . ?
C9 C11 H11 121.5 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C11 C9 H9 119.0 . . ?
C11 C9 C8 122.1(2) . . ?
C8 C9 H9 119.0 . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C16 C15 H15 119.8 . . ?
C20 C15 C16 120.3(3) . . ?
C20 C15 H15 119.8 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 H1 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2A 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
O2 C00W H00A 109.5 . . ?
O2 C00W H00B 109.5 . . ?
O2 C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 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 C16 C17 C18 -176.3(2) . . . . ?
P1 C16 C15 C20 176.2(2) . . . . ?
P1 C21 C22 C23 -179.2(2) . . . . ?
P1 C21 C26 C25 179.2(2) . . . . ?
O1 P1 C14 N2 155.94(19) . . . . ?
O1 P1 C14 C13 -27.1(2) . . . . ?
O1 P1 C16 C17 120.9(2) . . . . ?
O1 P1 C16 C15 -56.2(2) . . . . ?
O1 P1 C21 C22 131.4(2) . . . . ?
O1 P1 C21 C26 -46.9(2) . . . . ?
N2 C10 C11 C9 179.9(2) . . . . ?
N1 C13 C14 P1 8.4(4) . . . . ?
N1 C13 C14 N2 -174.3(2) . . . . ?
C12 C13 C14 P1 -176.37(17) . . . . ?
C12 C13 C14 N2 1.0(3) . . . . ?
C12 C10 C11 C9 -1.2(3) . . . . ?
C12 C7 C6 C1 -65.2(3) . . . . ?
C12 C7 C6 C5 115.8(3) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C13 C12 C10 N2 1.3(2) . . . . ?
C13 C12 C10 C11 -177.7(2) . . . . ?
C13 C12 C7 C6 -2.0(4) . . . . ?
C13 C12 C7 C8 177.8(2) . . . . ?
C14 P1 C16 C17 -117.9(2) . . . . ?
C14 P1 C16 C15 65.0(2) . . . . ?
C14 P1 C21 C22 9.6(2) . . . . ?
C14 P1 C21 C26 -168.8(2) . . . . ?
C14 N2 C10 C12 -0.8(2) . . . . ?
C14 N2 C10 C11 178.2(2) . . . . ?
C10 N2 C14 P1 177.24(17) . . . . ?
C10 N2 C14 C13 -0.1(3) . . . . ?
C10 C12 C13 N1 173.8(2) . . . . ?
C10 C12 C13 C14 -1.4(2) . . . . ?
C10 C12 C7 C6 179.17(19) . . . . ?
C10 C12 C7 C8 -1.1(3) . . . . ?
C10 C11 C9 C8 0.7(4) . . . . ?
C7 C12 C13 N1 -5.1(4) . . . . ?
C7 C12 C13 C14 179.6(2) . . . . ?
C7 C12 C10 N2 -179.52(19) . . . . ?
C7 C12 C10 C11 1.4(3) . . . . ?
C7 C6 C1 C2 -178.7(3) . . . . ?
C7 C6 C5 C4 179.8(3) . . . . ?
C16 P1 C14 N2 33.1(2) . . . . ?
C16 P1 C14 C13 -150.0(2) . . . . ?
C16 P1 C21 C22 -105.2(2) . . . . ?
C16 P1 C21 C26 76.4(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C16 C15 C20 C19 0.8(5) . . . . ?
C6 C7 C8 C9 -179.6(2) . . . . ?
C6 C1 C2 C3 -1.7(6) . . . . ?
C6 C5 C4 C3 -0.7(6) . . . . ?
C21 P1 C14 N2 -81.7(2) . . . . ?
C21 P1 C14 C13 95.2(2) . . . . ?
C21 P1 C16 C17 -1.4(2) . . . . ?
C21 P1 C16 C15 -178.5(2) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C21 C26 C25 C24 -0.4(5) . . . . ?
C11 C9 C8 C7 -0.4(4) . . . . ?
C17 C16 C15 C20 -1.1(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C8 C7 C6 C1 115.0(3) . . . . ?
C8 C7 C6 C5 -64.0(3) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C15 C20 C19 C18 -0.1(5) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C26 C25 C24 C23 -0.2(5) . . . . ?
C1 C6 C5 C4 0.8(5) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C5 C6 C1 C2 0.4(5) . . . . ?
C25 C24 C23 C22 0.2(6) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
