# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_mo_0424_1_0ma
_database_code_depnum_ccdc_archive 'CCDC 2363078'
loop_
_audit_author_name
_audit_author_address
'Jun Huang'
;Nanning Normal University
China
;
_audit_update_record             
;
2024-06-16 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H23 N2 O2 P'
_chemical_formula_sum            'C29 H23 N2 O2 P'
_chemical_formula_weight         462.46
_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      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                   14.8254(6)
_cell_length_b                   13.4214(5)
_cell_length_c                   11.2282(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.1130(10)
_cell_angle_gamma                90
_cell_volume                     2230.86(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.4022.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42560
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.367
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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                3587
_reflns_number_total             4544
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.126
_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)+(0.0393P)²+1.9835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C16, C13, C12, C11, C15, C14
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C18, C8, C7, C3, C4, C5
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N3, N005, N4, N004
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(N4)=
 Sof(C9)=Sof(C7)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C18)=Sof(H18)=
 Sof(C8)=Sof(H8)=Sof(C10)=Sof(N3)=Sof(C12)=Sof(H12)=Sof(C11)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(O1)=1-FVAR(1)
 Sof(O003)=Sof(N004)=Sof(N005)=Sof(C00A)=Sof(H00A)=Sof(C00B)=Sof(C00C)=
 Sof(C00F)=Sof(C00G)=Sof(C00H)=Sof(H00H)=Sof(C00I)=Sof(C00J)=Sof(H00B)=
 Sof(H00C)=Sof(C00M)=Sof(H00F)=Sof(H00G)=Sof(C00N)=Sof(H00N)=Sof(C00P)=
 Sof(H00P)=Sof(C00Q)=Sof(H00Q)=Sof(C00U)=Sof(H00U)=Sof(C00V)=Sof(H00V)=
 Sof(C00W)=Sof(H00W)=Sof(C00X)=Sof(C00Y)=Sof(H00Y)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00W(H00W), C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C00J(H00B,H00C), C00M(H00F,H00G), C1(H1A,H1B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00A(H00A), C00D(H00D), C00E(H00E), C00H(H00H),
 C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y), C4(H4),
  C5(H5), C18(H18), C8(H8), C12(H12), C16(H16), C14(H14), C13(H13)
4.d Fitted hexagon refined as free rotating group:
 C7(C3,C4,C5,C18,C8), C12(C11,C15,C16,C14,C13)
;
_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
P01 P 0.16276(5) 0.74630(7) 0.45811(6) 0.0618(3) Uani 1 1 d . . . . .
O002 O 0.17518(14) 0.76777(18) 0.33005(17) 0.0669(6) Uani 1 1 d . . . . .
O003 O 0.3776(5) 0.8836(7) 0.2158(9) 0.0548(15) Uani 0.643(7) 1 d . . P A 1
N004 N 0.4150(4) 0.8849(6) 0.4164(7) 0.0401(14) Uani 0.643(7) 1 d . . P A 1
N005 N 0.5669(7) 0.8663(11) 0.4927(11) 0.053(3) Uani 0.643(7) 1 d . . P A 1
C006 C 0.0284(2) 0.7920(2) 0.6174(3) 0.0612(8) Uani 1 1 d . . . . .
H006 H 0.062632 0.754080 0.675226 0.073 Uiso 1 1 calc R U . . .
C007 C 0.0590(2) 0.8028(2) 0.5028(2) 0.0579(8) Uani 1 1 d . . . . .
C008 C 0.15236(17) 0.6151(2) 0.4875(2) 0.0550(7) Uani 1 1 d . . . . .
C009 C 0.1040(2) 0.5580(3) 0.4032(3) 0.0624(8) Uani 1 1 d . . . . .
H009 H 0.077709 0.589133 0.333744 0.075 Uiso 1 1 calc R U . . .
C00A C 0.4940(4) 0.9130(6) 0.8422(5) 0.0544(16) Uani 0.643(7) 1 d . . P A 1
H00A H 0.538844 0.917613 0.905693 0.065 Uiso 0.643(7) 1 calc R U P A 1
C00B C 0.5318(5) 0.8537(6) 0.2775(5) 0.0492(14) Uani 0.643(7) 1 d . . P A 1
C00C C 0.4530(3) 0.8959(4) 0.6313(4) 0.0418(11) Uani 0.643(7) 1 d . . P A 1
C00D C 0.0078(3) 0.8586(2) 0.4193(3) 0.0687(9) Uani 1 1 d . . . . .
H00D H 0.027858 0.866333 0.340887 0.082 Uiso 1 1 calc R U . . .
C00E C -0.0519(2) 0.8363(3) 0.6473(3) 0.0693(9) Uani 1 1 d . . . . .
H00E H -0.072770 0.828706 0.725284 0.083 Uiso 1 1 calc R U . . .
C00F C 0.4372(9) 0.8747(9) 0.2961(14) 0.046(2) Uani 0.643(7) 1 d . . P A 1
C00G C 0.4821(9) 0.8823(9) 0.5079(13) 0.045(2) Uani 0.643(7) 1 d . . P A 1
C00H C 0.5196(4) 0.9022(5) 0.7257(5) 0.0486(13) Uani 0.643(7) 1 d . . P A 1
H00H H 0.581779 0.899169 0.709602 0.058 Uiso 0.643(7) 1 calc R U P A 1
C00I C 0.5935(4) 0.8490(6) 0.3757(5) 0.0525(14) Uani 0.643(7) 1 d . . P A 1
C00J C 0.3235(4) 0.9208(5) 0.4393(4) 0.0457(12) Uani 0.643(7) 1 d . . P A 1
H00B H 0.280961 0.898499 0.373606 0.055 Uiso 0.643(7) 1 calc R U P A 1
H00C H 0.323568 0.994545 0.439617 0.055 Uiso 0.643(7) 1 calc R U P A 1
C00K C 0.0935(2) 0.4567(3) 0.4185(3) 0.0716(9) Uani 1 1 d . . . . .
H00K H 0.059348 0.419098 0.360307 0.086 Uiso 1 1 calc R U . . .
C00L C 0.1913(2) 0.5672(3) 0.5875(3) 0.0764(10) Uani 1 1 d . . . . .
H00L H 0.224777 0.604459 0.646646 0.092 Uiso 1 1 calc R U . . .
C00M C 0.2620(3) 0.7738(4) 0.5564(4) 0.0415(11) Uani 0.643(7) 1 d . . P A 1
H00F H 0.249240 0.754134 0.638733 0.050 Uiso 0.643(7) 1 calc R U P A 1
H00G H 0.313179 0.732750 0.531502 0.050 Uiso 0.643(7) 1 calc R U P A 1
C00N C 0.5609(4) 0.8429(6) 0.1619(5) 0.0574(15) Uani 0.643(7) 1 d . . P A 1
H00N H 0.518646 0.845985 0.095366 0.069 Uiso 0.643(7) 1 calc R U P A 1
C00O C 0.1812(3) 0.4645(3) 0.6012(3) 0.0828(11) Uani 1 1 d . . . . .
H00O H 0.208678 0.432136 0.669136 0.099 Uiso 1 1 calc R U . . .
C00P C 0.4047(4) 0.9170(5) 0.8657(4) 0.0516(14) Uani 0.643(7) 1 d . . P A 1
H00P H 0.387556 0.924687 0.945501 0.062 Uiso 0.643(7) 1 calc R U P A 1
C00Q C 0.6835(5) 0.8329(7) 0.3573(6) 0.0704(19) Uani 0.643(7) 1 d . . P A 1
H00Q H 0.726044 0.829155 0.423498 0.084 Uiso 0.643(7) 1 calc R U P A 1
C00R C -0.0714(3) 0.9025(3) 0.4494(3) 0.0852(12) Uani 1 1 d . . . . .
H00R H -0.105928 0.940557 0.391933 0.102 Uiso 1 1 calc R U . . .
C00S C 0.1321(2) 0.4100(3) 0.5175(3) 0.0739(9) Uani 1 1 d . . . . .
H00S H 0.124795 0.340249 0.527744 0.089 Uiso 1 1 calc R U . . .
C00T C -0.1010(3) 0.8913(3) 0.5632(3) 0.0816(11) Uani 1 1 d . . . . .
H00T H -0.155854 0.921883 0.583587 0.098 Uiso 1 1 calc R U . . .
C00U C 0.6501(5) 0.8280(6) 0.1451(5) 0.0660(17) Uani 0.643(7) 1 d . . P A 1
H00U H 0.670175 0.821702 0.066549 0.079 Uiso 0.643(7) 1 calc R U P A 1
C00V C 0.7120(4) 0.8220(6) 0.2425(6) 0.0745(18) Uani 0.643(7) 1 d . . P A 1
H00V H 0.774068 0.810453 0.230235 0.089 Uiso 0.643(7) 1 calc R U P A 1
C00W C 0.2904(3) 0.8838(3) 0.5566(3) 0.0422(12) Uani 0.643(7) 1 d . . P A 1
H00W H 0.236580 0.924565 0.575516 0.051 Uiso 0.643(7) 1 calc R U P A 1
C00X C 0.3622(3) 0.8991(4) 0.6562(4) 0.0421(10) Uani 0.643(7) 1 d . . P A 1
C00Y C 0.3391(4) 0.9099(4) 0.7739(4) 0.0511(12) Uani 0.643(7) 1 d . . P A 1
H00Y H 0.277146 0.912430 0.791496 0.061 Uiso 0.643(7) 1 calc R U P A 1
C1 C 0.2284(5) 0.8280(6) 0.5705(6) 0.0374(19) Uani 0.357(7) 1 d . . P A 2
H1A H 0.209628 0.898447 0.560749 0.045 Uiso 0.357(7) 1 calc R U P A 2
H1B H 0.217117 0.806693 0.652798 0.045 Uiso 0.357(7) 1 calc R U P A 2
C2 C 0.3282(4) 0.8163(5) 0.5467(6) 0.037(2) Uani 0.357(7) 1 d . . P A 2
H2 H 0.340891 0.744014 0.534168 0.044 Uiso 0.357(7) 1 calc R U P A 2
C6 C 0.3515(8) 0.8739(8) 0.4333(7) 0.0400(19) Uani 0.357(7) 1 d . . P A 2
H6A H 0.313419 0.849001 0.364545 0.048 Uiso 0.357(7) 1 calc R U P A 2
H6B H 0.337828 0.945435 0.443848 0.048 Uiso 0.357(7) 1 calc R U P A 2
N4 N 0.4466(8) 0.8626(10) 0.4081(13) 0.043(3) Uani 0.357(7) 1 d . . P A 2
C9 C 0.5121(14) 0.8626(18) 0.4999(18) 0.042(5) Uani 0.357(7) 1 d . . P A 2
C7 C 0.4807(5) 0.8717(7) 0.6220(5) 0.042(2) Uani 0.357(7) 1 d G . P A 2
C3 C 0.3916(4) 0.8544(6) 0.6490(4) 0.0390(15) Uani 0.357(7) 1 d G . P A 2
C4 C 0.3662(4) 0.8636(6) 0.7658(5) 0.0458(18) Uani 0.357(7) 1 d G . P A 2
H4 H 0.305353 0.851752 0.784248 0.055 Uiso 0.357(7) 1 calc R U P A 2
C5 C 0.4299(5) 0.8900(8) 0.8557(5) 0.048(2) Uani 0.357(7) 1 d G . P A 2
H5 H 0.412522 0.896237 0.935600 0.057 Uiso 0.357(7) 1 calc R U P A 2
C18 C 0.5189(5) 0.9072(9) 0.8288(7) 0.047(2) Uani 0.357(7) 1 d G . P A 2
H18 H 0.562454 0.925309 0.890235 0.056 Uiso 0.357(7) 1 calc R U P A 2
C8 C 0.5443(4) 0.8981(9) 0.7119(8) 0.051(3) Uani 0.357(7) 1 d G . P A 2
H8 H 0.605219 0.909898 0.693518 0.061 Uiso 0.357(7) 1 calc R U P A 2
C10 C 0.4664(15) 0.8528(17) 0.288(2) 0.050(5) Uani 0.357(7) 1 d . . P A 2
N3 N 0.5970(13) 0.8548(19) 0.482(2) 0.053(4) Uani 0.357(7) 1 d . . P A 2
C12 C 0.5926(6) 0.8364(12) 0.1567(9) 0.061(3) Uani 0.357(7) 1 d G . P A 2
H12 H 0.550715 0.835390 0.089598 0.073 Uiso 0.357(7) 1 calc R U P A 2
C11 C 0.5621(6) 0.8480(12) 0.2707(10) 0.055(2) Uani 0.357(7) 1 d G . P A 2
C15 C 0.6234(7) 0.8494(12) 0.3688(8) 0.064(3) Uani 0.357(7) 1 d G . P A 2
C16 C 0.7152(7) 0.8392(13) 0.3529(8) 0.073(4) Uani 0.357(7) 1 d G . P A 2
H16 H 0.757155 0.840138 0.420022 0.088 Uiso 0.357(7) 1 calc R U P A 2
C14 C 0.7458(5) 0.8275(12) 0.2389(9) 0.079(4) Uani 0.357(7) 1 d G . P A 2
H14 H 0.808589 0.820527 0.228048 0.095 Uiso 0.357(7) 1 calc R U P A 2
C13 C 0.6845(7) 0.8261(12) 0.1408(7) 0.068(3) Uani 0.357(7) 1 d G . P A 2
H13 H 0.705371 0.818153 0.062835 0.082 Uiso 0.357(7) 1 calc R U P A 2
O1 O 0.4067(9) 0.8582(12) 0.2091(15) 0.054(3) Uani 0.357(7) 1 d . . P A 2


_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
P01 O002 1.488(2) . ?
P01 C007 1.810(4) . ?
P01 C008 1.799(3) . ?
P01 C00M 1.828(4) . ?
P01 C1 1.899(7) . ?
O003 C00F 1.234(19) . ?
N004 C00F 1.414(16) . ?
N004 C00G 1.391(16) . ?
N004 C00J 1.476(6) . ?
N005 C00G 1.295(10) . ?
N005 C00I 1.411(13) . ?
C006 H006 0.9500 . ?
C006 C007 1.395(4) . ?
C006 C00E 1.388(5) . ?
C007 C00D 1.393(4) . ?
C008 C009 1.387(4) . ?
C008 C00L 1.392(4) . ?
C009 H009 0.9500 . ?
C009 C00K 1.380(5) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.389(6) . ?
C00A C00P 1.366(7) . ?
C00B C00F 1.457(10) . ?
C00B C00I 1.395(7) . ?
C00B C00N 1.398(7) . ?
C00C C00G 1.485(14) . ?
C00C C00H 1.411(6) . ?
C00C C00X 1.390(6) . ?
C00D H00D 0.9500 . ?
C00D C00R 1.373(5) . ?
C00E H00E 0.9500 . ?
C00E C00T 1.375(5) . ?
C00H H00H 0.9500 . ?
C00I C00Q 1.378(8) . ?
C00J H00B 0.9900 . ?
C00J H00C 0.9900 . ?
C00J C00W 1.513(6) . ?
C00K H00K 0.9500 . ?
C00K C00S 1.373(5) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.396(5) . ?
C00M H00F 0.9900 . ?
C00M H00G 0.9900 . ?
C00M C00W 1.534(6) . ?
C00N H00N 0.9500 . ?
C00N C00U 1.360(8) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.369(5) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.381(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.387(7) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.382(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.391(8) . ?
C00V H00V 0.9500 . ?
C00W H00W 1.0000 . ?
C00W C00X 1.516(6) . ?
C00X C00Y 1.392(6) . ?
C00Y H00Y 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(11) . ?
C2 H2 1.0000 . ?
C2 C6 1.545(11) . ?
C2 C3 1.532(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N4 1.461(10) . ?
N4 C9 1.38(3) . ?
N4 C10 1.40(3) . ?
C9 C7 1.48(2) . ?
C9 N3 1.288(18) . ?
C7 C3 1.3900 . ?
C7 C8 1.3900 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C8 1.3900 . ?
C8 H8 0.9500 . ?
C10 C11 1.44(2) . ?
C10 O1 1.22(3) . ?
N3 C15 1.36(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?

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
O002 P01 C007 109.79(14) . . ?
O002 P01 C008 112.53(14) . . ?
O002 P01 C00M 113.98(16) . . ?
O002 P01 C1 116.4(2) . . ?
C007 P01 C00M 114.58(19) . . ?
C007 P01 C1 89.2(3) . . ?
C008 P01 C007 106.07(13) . . ?
C008 P01 C00M 99.27(18) . . ?
C008 P01 C1 119.3(3) . . ?
C00F N004 C00J 117.5(7) . . ?
C00G N004 C00F 120.6(8) . . ?
C00G N004 C00J 120.5(7) . . ?
C00G N005 C00I 118.2(12) . . ?
C007 C006 H006 119.8 . . ?
C00E C006 H006 119.8 . . ?
C00E C006 C007 120.3(3) . . ?
C006 C007 P01 122.4(2) . . ?
C00D C007 P01 118.6(2) . . ?
C00D C007 C006 119.0(3) . . ?
C009 C008 P01 117.5(2) . . ?
C009 C008 C00L 118.1(3) . . ?
C00L C008 P01 124.4(3) . . ?
C008 C009 H009 119.4 . . ?
C00K C009 C008 121.2(3) . . ?
C00K C009 H009 119.4 . . ?
C00H C00A H00A 119.9 . . ?
C00P C00A H00A 119.9 . . ?
C00P C00A C00H 120.2(4) . . ?
C00I C00B C00F 119.4(8) . . ?
C00I C00B C00N 120.5(5) . . ?
C00N C00B C00F 120.1(8) . . ?
C00H C00C C00G 118.8(6) . . ?
C00X C00C C00G 121.7(6) . . ?
C00X C00C C00H 119.5(4) . . ?
C007 C00D H00D 119.7 . . ?
C00R C00D C007 120.5(3) . . ?
C00R C00D H00D 119.7 . . ?
C006 C00E H00E 120.2 . . ?
C00T C00E C006 119.5(3) . . ?
C00T C00E H00E 120.2 . . ?
O003 C00F N004 119.6(9) . . ?
O003 C00F C00B 124.8(12) . . ?
N004 C00F C00B 115.5(11) . . ?
N004 C00G C00C 117.0(8) . . ?
N005 C00G N004 124.5(13) . . ?
N005 C00G C00C 118.5(12) . . ?
C00A C00H C00C 119.9(4) . . ?
C00A C00H H00H 120.1 . . ?
C00C C00H H00H 120.1 . . ?
C00B C00I N005 121.6(6) . . ?
C00Q C00I N005 119.2(6) . . ?
C00Q C00I C00B 119.1(5) . . ?
N004 C00J H00B 109.0 . . ?
N004 C00J H00C 109.0 . . ?
N004 C00J C00W 112.9(5) . . ?
H00B C00J H00C 107.8 . . ?
C00W C00J H00B 109.0 . . ?
C00W C00J H00C 109.0 . . ?
C009 C00K H00K 119.8 . . ?
C00S C00K C009 120.4(3) . . ?
C00S C00K H00K 119.8 . . ?
C008 C00L H00L 119.9 . . ?
C008 C00L C00O 120.2(3) . . ?
C00O C00L H00L 119.9 . . ?
P01 C00M H00F 108.8 . . ?
P01 C00M H00G 108.8 . . ?
H00F C00M H00G 107.6 . . ?
C00W C00M P01 114.0(3) . . ?
C00W C00M H00F 108.8 . . ?
C00W C00M H00G 108.8 . . ?
C00B C00N H00N 120.1 . . ?
C00U C00N C00B 119.7(5) . . ?
C00U C00N H00N 120.1 . . ?
C00L C00O H00O 119.7 . . ?
C00S C00O C00L 120.5(3) . . ?
C00S C00O H00O 119.7 . . ?
C00A C00P H00P 119.9 . . ?
C00A C00P C00Y 120.3(4) . . ?
C00Y C00P H00P 119.9 . . ?
C00I C00Q H00Q 119.9 . . ?
C00I C00Q C00V 120.2(5) . . ?
C00V C00Q H00Q 119.9 . . ?
C00D C00R H00R 120.0 . . ?
C00D C00R C00T 120.0(3) . . ?
C00T C00R H00R 120.0 . . ?
C00K C00S H00S 120.2 . . ?
C00O C00S C00K 119.6(4) . . ?
C00O C00S H00S 120.2 . . ?
C00E C00T C00R 120.7(4) . . ?
C00E C00T H00T 119.6 . . ?
C00R C00T H00T 119.6 . . ?
C00N C00U H00U 119.9 . . ?
C00N C00U C00V 120.3(5) . . ?
C00V C00U H00U 119.9 . . ?
C00Q C00V C00U 120.2(5) . . ?
C00Q C00V H00V 119.9 . . ?
C00U C00V H00V 119.9 . . ?
C00J C00W C00M 114.6(4) . . ?
C00J C00W H00W 107.8 . . ?
C00J C00W C00X 110.4(3) . . ?
C00M C00W H00W 107.8 . . ?
C00X C00W C00M 108.2(3) . . ?
C00X C00W H00W 107.8 . . ?
C00C C00X C00W 119.8(4) . . ?
C00C C00X C00Y 119.1(4) . . ?
C00Y C00X C00W 121.0(4) . . ?
C00P C00Y C00X 121.1(4) . . ?
C00P C00Y H00Y 119.5 . . ?
C00X C00Y H00Y 119.5 . . ?
P01 C1 H1A 110.3 . . ?
P01 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 P01 106.9(5) . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
C1 C2 H2 108.5 . . ?
C1 C2 C6 110.9(7) . . ?
C1 C2 C3 113.4(5) . . ?
C6 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C3 C2 C6 107.1(6) . . ?
C2 C6 H6A 109.3 . . ?
C2 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N4 C6 C2 111.7(9) . . ?
N4 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C9 N4 C6 120.2(13) . . ?
C9 N4 C10 123.0(14) . . ?
C10 N4 C6 116.8(14) . . ?
N4 C9 C7 116.7(14) . . ?
N3 C9 N4 123(2) . . ?
N3 C9 C7 121(2) . . ?
C3 C7 C9 122.7(10) . . ?
C3 C7 C8 120.0 . . ?
C8 C7 C9 117.3(10) . . ?
C7 C3 C2 116.4(5) . . ?
C7 C3 C4 120.0 . . ?
C4 C3 C2 123.4(5) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C18 C5 C4 120.0 . . ?
C18 C5 H5 120.0 . . ?
C5 C18 H18 120.0 . . ?
C5 C18 C8 120.0 . . ?
C8 C18 H18 120.0 . . ?
C7 C8 H8 120.0 . . ?
C18 C8 C7 120.0 . . ?
C18 C8 H8 120.0 . . ?
N4 C10 C11 113.3(18) . . ?
O1 C10 N4 120.9(16) . . ?
O1 C10 C11 125.4(19) . . ?
C9 N3 C15 119(2) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C10 120.2(12) . . ?
C15 C11 C10 119.7(12) . . ?
C15 C11 C12 120.0 . . ?
N3 C15 C11 122.4(11) . . ?
N3 C15 C16 117.5(11) . . ?
C11 C15 C16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C16 C15 120.0 . . ?
C14 C16 H16 120.0 . . ?
C16 C14 H14 120.0 . . ?
C16 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?

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
P01 C007 C00D C00R 179.8(3) . . . . ?
P01 C008 C009 C00K 179.5(3) . . . . ?
P01 C008 C00L C00O -178.5(3) . . . . ?
P01 C00M C00W C00J -65.9(5) . . . . ?
P01 C00M C00W C00X 170.4(3) . . . . ?
P01 C1 C2 C6 74.9(7) . . . . ?
P01 C1 C2 C3 -164.6(5) . . . . ?
O002 P01 C007 C006 177.7(2) . . . . ?
O002 P01 C007 C00D -1.8(3) . . . . ?
O002 P01 C008 C009 -38.3(3) . . . . ?
O002 P01 C008 C00L 140.1(3) . . . . ?
O002 P01 C00M C00W 61.5(4) . . . . ?
O002 P01 C1 C2 -58.3(6) . . . . ?
N004 C00J C00W C00M -74.7(6) . . . . ?
N004 C00J C00W C00X 47.9(6) . . . . ?
N005 C00I C00Q C00V -175.9(9) . . . . ?
C006 C007 C00D C00R 0.2(5) . . . . ?
C006 C00E C00T C00R 0.2(6) . . . . ?
C007 P01 C008 C009 81.8(2) . . . . ?
C007 P01 C008 C00L -99.8(3) . . . . ?
C007 P01 C00M C00W -66.2(3) . . . . ?
C007 P01 C1 C2 -170.0(5) . . . . ?
C007 C006 C00E C00T -0.2(5) . . . . ?
C007 C00D C00R C00T -0.2(6) . . . . ?
C008 P01 C007 C006 55.9(3) . . . . ?
C008 P01 C007 C00D -123.7(2) . . . . ?
C008 P01 C00M C00W -178.7(3) . . . . ?
C008 P01 C1 C2 81.9(5) . . . . ?
C008 C009 C00K C00S -1.0(5) . . . . ?
C008 C00L C00O C00S -0.9(6) . . . . ?
C009 C008 C00L C00O 0.0(5) . . . . ?
C009 C00K C00S C00O 0.0(5) . . . . ?
C00A C00P C00Y C00X -0.3(8) . . . . ?
C00B C00I C00Q C00V 0.4(9) . . . . ?
C00B C00N C00U C00V 1.0(8) . . . . ?
C00C C00X C00Y C00P -0.3(7) . . . . ?
C00D C00R C00T C00E -0.1(6) . . . . ?
C00E C006 C007 P01 -179.6(2) . . . . ?
C00E C006 C007 C00D -0.1(4) . . . . ?
C00F N004 C00G N005 -3.3(19) . . . . ?
C00F N004 C00G C00C 178.6(9) . . . . ?
C00F N004 C00J C00W 152.2(8) . . . . ?
C00F C00B C00I N005 -1.3(12) . . . . ?
C00F C00B C00I C00Q -177.6(8) . . . . ?
C00F C00B C00N C00U 176.9(8) . . . . ?
C00G N004 C00F O003 -175.4(11) . . . . ?
C00G N004 C00F C00B 4.8(15) . . . . ?
C00G N004 C00J C00W -41.5(10) . . . . ?
C00G N005 C00I C00B 3.1(17) . . . . ?
C00G N005 C00I C00Q 179.3(10) . . . . ?
C00G C00C C00H C00A -178.8(7) . . . . ?
C00G C00C C00X C00W 2.9(9) . . . . ?
C00G C00C C00X C00Y 178.7(7) . . . . ?
C00H C00A C00P C00Y 0.3(8) . . . . ?
C00H C00C C00G N004 -174.7(8) . . . . ?
C00H C00C C00G N005 7.2(15) . . . . ?
C00H C00C C00X C00W -175.0(4) . . . . ?
C00H C00C C00X C00Y 0.8(7) . . . . ?
C00I N005 C00G N004 -1(2) . . . . ?
C00I N005 C00G C00C 177.2(10) . . . . ?
C00I C00B C00F O003 177.7(10) . . . . ?
C00I C00B C00F N004 -2.5(13) . . . . ?
C00I C00B C00N C00U -0.1(7) . . . . ?
C00I C00Q C00V C00U 0.4(10) . . . . ?
C00J N004 C00F O003 -9.1(15) . . . . ?
C00J N004 C00F C00B 171.1(7) . . . . ?
C00J N004 C00G N005 -169.3(11) . . . . ?
C00J N004 C00G C00C 12.7(14) . . . . ?
C00J C00W C00X C00C -30.5(6) . . . . ?
C00J C00W C00X C00Y 153.8(4) . . . . ?
C00L C008 C009 C00K 0.9(5) . . . . ?
C00L C00O C00S C00K 0.9(6) . . . . ?
C00M P01 C007 C006 -52.6(3) . . . . ?
C00M P01 C007 C00D 127.9(3) . . . . ?
C00M P01 C008 C009 -159.2(3) . . . . ?
C00M P01 C008 C00L 19.3(3) . . . . ?
C00M C00W C00X C00C 95.8(5) . . . . ?
C00M C00W C00X C00Y -80.0(5) . . . . ?
C00N C00B C00F O003 0.6(16) . . . . ?
C00N C00B C00F N004 -179.6(7) . . . . ?
C00N C00B C00I N005 175.7(9) . . . . ?
C00N C00B C00I C00Q -0.5(8) . . . . ?
C00N C00U C00V C00Q -1.1(9) . . . . ?
C00P C00A C00H C00C 0.3(7) . . . . ?
C00W C00X C00Y C00P 175.5(5) . . . . ?
C00X C00C C00G N004 7.5(13) . . . . ?
C00X C00C C00G N005 -170.7(10) . . . . ?
C00X C00C C00H C00A -0.9(7) . . . . ?
C1 P01 C007 C006 -64.5(3) . . . . ?
C1 P01 C007 C00D 116.0(3) . . . . ?
C1 P01 C008 C009 -179.9(3) . . . . ?
C1 P01 C008 C00L -1.5(4) . . . . ?
C1 C2 C6 N4 -179.3(9) . . . . ?
C1 C2 C3 C7 -163.0(6) . . . . ?
C1 C2 C3 C4 22.7(8) . . . . ?
C2 C6 N4 C9 -39.1(19) . . . . ?
C2 C6 N4 C10 141.3(14) . . . . ?
C2 C3 C4 C5 174.1(7) . . . . ?
C6 C2 C3 C7 -40.4(8) . . . . ?
C6 C2 C3 C4 145.3(6) . . . . ?
C6 N4 C9 C7 1(3) . . . . ?
C6 N4 C9 N3 -179(2) . . . . ?
C6 N4 C10 C11 176.6(14) . . . . ?
C6 N4 C10 O1 3(3) . . . . ?
N4 C9 C7 C3 17(2) . . . . ?
N4 C9 C7 C8 -163.4(14) . . . . ?
N4 C9 N3 C15 2(4) . . . . ?
N4 C10 C11 C12 178.8(12) . . . . ?
N4 C10 C11 C15 2(2) . . . . ?
C9 N4 C10 C11 -3(3) . . . . ?
C9 N4 C10 O1 -176(2) . . . . ?
C9 C7 C3 C2 5.1(12) . . . . ?
C9 C7 C3 C4 179.6(12) . . . . ?
C9 C7 C8 C18 -179.6(11) . . . . ?
C9 N3 C15 C11 -3(3) . . . . ?
C9 N3 C15 C16 -179(2) . . . . ?
C7 C9 N3 C15 -178.1(18) . . . . ?
C7 C3 C4 C5 0.0 . . . . ?
C3 C2 C6 N4 56.6(11) . . . . ?
C3 C7 C8 C18 0.0 . . . . ?
C3 C4 C5 C18 0.0 . . . . ?
C4 C5 C18 C8 0.0 . . . . ?
C5 C18 C8 C7 0.0 . . . . ?
C8 C7 C3 C2 -174.5(7) . . . . ?
C8 C7 C3 C4 0.0 . . . . ?
C10 N4 C9 C7 -178.9(17) . . . . ?
C10 N4 C9 N3 1(4) . . . . ?
C10 C11 C15 N3 0(2) . . . . ?
C10 C11 C15 C16 176.4(16) . . . . ?
N3 C9 C7 C3 -163(2) . . . . ?
N3 C9 C7 C8 17(3) . . . . ?
N3 C15 C16 C14 176.3(17) . . . . ?
C12 C11 C15 N3 -176.1(18) . . . . ?
C12 C11 C15 C16 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C15 C16 C14 0.0 . . . . ?
C15 C16 C14 C13 0.0 . . . . ?
C16 C14 C13 C12 0.0 . . . . ?
C13 C12 C11 C10 -176.4(16) . . . . ?
C13 C12 C11 C15 0.0 . . . . ?
O1 C10 C11 C12 -8(3) . . . . ?
O1 C10 C11 C15 175.3(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
