# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_TPO
_database_code_depnum_ccdc_archive 'CCDC 2385551'
loop_
_audit_author_name
_audit_author_address
'Akrti Sharma'
;IIT Bombay
India
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_audit_creation_date             2024-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 N3 O P'
_chemical_formula_sum            'C44 H34 N3 O P'
_chemical_formula_weight         651.71
_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                   14.1329(6)
_cell_length_b                   13.9091(6)
_cell_length_c                   17.5933(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.590(4)
_cell_angle_gamma                90
_cell_volume                     3419.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.8150
_cell_measurement_theta_min      1.9620
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52065
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.88  22.92   1.80    5.00    --  -18.16 -59.25 173.08   81
  2  ω   -122.88  22.92   1.80    5.00    --  -18.16 -59.25  20.08   81
  3  ω   -122.88  22.92   1.80    5.00    --  -18.16 -59.25-135.92   81
  4  ω    -76.17   6.63   1.80    5.00    --  -18.16  89.85 -32.66   46
  5  ω   -122.88  22.92   1.80    5.00    --  -18.16 -59.25  71.08   81
  6  φ   -160.30  26.90   1.80    5.00  72.69 -18.16  31.50    --   104
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0054129000
_diffrn_orient_matrix_UB_12      0.0358203000
_diffrn_orient_matrix_UB_13      0.0277591000
_diffrn_orient_matrix_UB_21      0.0482406000
_diffrn_orient_matrix_UB_22      0.0144085000
_diffrn_orient_matrix_UB_23      0.0002690000
_diffrn_orient_matrix_UB_31      -0.0150389000
_diffrn_orient_matrix_UB_32      0.0333832000
_diffrn_orient_matrix_UB_33      -0.0299119000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4750
_reflns_number_total             6018
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.055
_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)+(0.0642P)²+2.1732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00U(0.039) H00D(0.038) H00M(0.042) H013(0.043) H00V(0.046)
 H017(0.044) H00F(0.045) H00W(0.051) H00J(0.043) H00C(0.04) H01H(0.081)
 H01I(0.081) H01J(0.081) H014(0.045) H010(0.055) H01D(0.06) H011(0.05)
 H01E(0.113) H01F(0.113) H01G(0.113) H005(0.038) H008(0.042) H00H(0.05)
 H00A(0.047) H01A(0.086) H01B(0.086) H01C(0.086) H012(0.045) H00N(0.051)
 H015(0.054) H00G(0.046) H01K(0.105) H01L(0.105) H01M(0.105)
 Fixed X: H00U(0.967251) H00D(1.012392) H00M(0.763538) H013(0.628266)
 H00V(0.510069) H017(0.617737) H00F(0.931762) H00W(1.017652) H00J(1.040894)
 H00C(0.954876) H01H(1.15092) H01I(1.094041) H01J(1.050049) H014(0.69245)
 H010(0.631876) H01D(0.370892) H011(0.430064) H01E(0.506329) H01F(0.425964)
 H01G(0.405992) H005(0.582359) H008(0.457538) H00H(0.273534) H00A(0.396362)
 H01A(0.292938) H01B(0.216954) H01C(0.25367) H012(0.782733) H00N(0.784814)
 H015(0.822738) H00G(0.819024) H01K(0.738612) H01L(0.811152) H01M(0.851619)
 Fixed Y: H00U(0.441552) H00D(0.330423) H00M(0.261225) H013(0.367828)
 H00V(0.68344) H017(0.66401) H00F(0.186173) H00W(0.050576) H00J(0.153941)
 H00C(0.288827) H01H(0.012838) H01I(-0.046867) H01J(-0.035273) H014(0.60585)
 H010(0.632495) H01D(0.551657) H011(0.525482) H01E(0.627709) H01F(0.548615)
 H01G(0.659326) H005(0.783472) H008(0.890942) H00H(0.705003) H00A(0.597188)
 H01A(0.932536) H01B(0.84749) H01C(0.90655) H012(0.723003) H00N(0.754342)
 H015(0.473099) H00G(0.439961) H01K(0.665377) H01L(0.578224) H01M(0.683819)
 Fixed Z: H00U(0.367974) H00D(0.474571) H00M(0.70245) H013(0.727675)
 H00V(0.433734) H017(0.333441) H00F(0.515559) H00W(0.561867) H00J(0.777368)
 H00C(0.732094) H01H(0.732349) H01I(0.66224) H01J(0.740443) H014(0.781422)
 H010(0.895372) H01D(0.793184) H011(0.679978) H01E(0.971254) H01F(0.944601)
 H01G(0.923191) H005(0.648423) H008(0.653273) H00H(0.53448) H00A(0.529995)
 H01A(0.630207) H01B(0.610561) H01C(0.542554) H012(0.308331) H00N(0.179346)
 H015(0.140881) H00G(0.269701) H01K(0.040071) H01L(0.034394) H01M(0.05573)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.79119(4) 0.53955(4) 0.55814(3) 0.03064(18) Uani 1 1 d . . . . .
O1 O 0.84455(12) 0.61552(11) 0.60180(9) 0.0379(4) Uani 1 1 d . . . . .
N1 N 0.84128(14) 0.46853(13) 0.50140(11) 0.0308(4) Uani 1 1 d . . . . .
N2 N 0.74956(13) 0.45518(13) 0.60976(10) 0.0286(4) Uani 1 1 d . . . . .
N3 N 0.70095(13) 0.57495(12) 0.49374(10) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.85578(16) 0.49499(16) 0.42674(13) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.93649(16) 0.43691(16) 0.41230(13) 0.0324(5) Uani 1 1 d . . . . .
H00U H 0.967251 0.441552 0.367974 0.039 Uiso 1 1 calc R U . . .
C3 C 0.96135(16) 0.37542(16) 0.47104(13) 0.0315(5) Uani 1 1 d . . . . .
H00D H 1.012392 0.330423 0.474571 0.038 Uiso 1 1 calc R U . . .
C4 C 0.89852(16) 0.38840(15) 0.52777(13) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.87882(16) 0.33905(15) 0.59064(12) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.79776(16) 0.36747(15) 0.62798(13) 0.0292(5) Uani 1 1 d . . . . .
C7 C 0.74868(17) 0.32247(17) 0.67988(14) 0.0352(5) Uani 1 1 d . . . . .
H00M H 0.763538 0.261225 0.702450 0.042 Uiso 1 1 calc R U . . .
C8 C 0.67291(18) 0.38224(17) 0.69393(14) 0.0356(6) Uani 1 1 d . . . . .
H013 H 0.628266 0.367828 0.727675 0.043 Uiso 1 1 calc R U . . .
C9 C 0.67368(16) 0.46477(16) 0.65113(13) 0.0312(5) Uani 1 1 d . . . . .
C10 C 0.60845(16) 0.54797(16) 0.64522(13) 0.0312(5) Uani 1 1 d . . . . .
C11 C 0.58080(16) 0.60734(16) 0.58383(13) 0.0309(5) Uani 1 1 d . . . . .
C12 C 0.61343(17) 0.61151(15) 0.50881(13) 0.0312(5) Uani 1 1 d . . . . .
C13 C 0.57072(18) 0.65259(18) 0.44126(14) 0.0385(6) Uani 1 1 d . . . . .
H00V H 0.510069 0.683440 0.433734 0.046 Uiso 1 1 calc R U . . .
C14 C 0.63099(18) 0.64176(17) 0.38499(13) 0.0370(6) Uani 1 1 d . . . . .
H017 H 0.617737 0.664010 0.333441 0.044 Uiso 1 1 calc R U . . .
C15 C 0.71222(17) 0.59366(16) 0.41696(13) 0.0303(5) Uani 1 1 d . . . . .
C16 C 0.79359(16) 0.55597(15) 0.38444(13) 0.0295(5) Uani 1 1 d . . . . .
C17 C 0.93314(16) 0.25192(15) 0.61897(13) 0.0295(5) Uani 1 1 d . . . . .
C18 C 0.95324(18) 0.17997(17) 0.56913(14) 0.0371(6) Uani 1 1 d . . . . .
H00F H 0.931762 0.186173 0.515559 0.045 Uiso 1 1 calc R U . . .
C19 C 1.00452(19) 0.09893(18) 0.59697(15) 0.0421(6) Uani 1 1 d . . . . .
H00W H 1.017652 0.050576 0.561867 0.051 Uiso 1 1 calc R U . . .
C20 C 1.03682(17) 0.08693(17) 0.67429(15) 0.0373(6) Uani 1 1 d . . . . .
C21 C 1.01816(17) 0.15972(17) 0.72396(14) 0.0355(6) Uani 1 1 d . . . . .
H00J H 1.040894 0.153941 0.777368 0.043 Uiso 1 1 calc R U . . .
C22 C 0.96713(17) 0.24025(16) 0.69687(13) 0.0336(5) Uani 1 1 d . . . . .
H00C H 0.954876 0.288827 0.732094 0.040 Uiso 1 1 calc R U . . .
C23 C 1.0874(2) -0.0035(2) 0.70502(18) 0.0540(7) Uani 1 1 d . . . . .
H01H H 1.150920 0.012838 0.732349 0.081 Uiso 1 1 calc R U . . .
H01I H 1.094041 -0.046867 0.662240 0.081 Uiso 1 1 calc R U . . .
H01J H 1.050049 -0.035273 0.740443 0.081 Uiso 1 1 calc R U . . .
C24 C 0.56758(17) 0.56317(16) 0.71821(13) 0.0315(5) Uani 1 1 d . . . . .
C25 C 0.62652(19) 0.59475(17) 0.78332(14) 0.0372(6) Uani 1 1 d . . . . .
H014 H 0.692450 0.605850 0.781422 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5903(2) 0.61040(18) 0.85140(15) 0.0458(7) Uani 1 1 d . . . . .
H010 H 0.631876 0.632495 0.895372 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4952(2) 0.59450(19) 0.85647(16) 0.0494(7) Uani 1 1 d . . . . .
C28 C 0.4368(2) 0.5629(2) 0.79125(17) 0.0504(7) Uani 1 1 d . . . . .
H01D H 0.370892 0.551657 0.793184 0.060 Uiso 1 1 calc R U . . .
C29 C 0.47201(18) 0.54744(18) 0.72380(15) 0.0420(6) Uani 1 1 d . . . . .
H011 H 0.430064 0.525482 0.679978 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4548(3) 0.6088(2) 0.93035(19) 0.0754(11) Uani 1 1 d . . . . .
H01E H 0.506329 0.627709 0.971254 0.113 Uiso 1 1 calc R U . . .
H01F H 0.425964 0.548615 0.944601 0.113 Uiso 1 1 calc R U . . .
H01G H 0.405992 0.659326 0.923191 0.113 Uiso 1 1 calc R U . . .
C31 C 0.50268(16) 0.67877(16) 0.58901(13) 0.0303(5) Uani 1 1 d . . . . .
C32 C 0.51942(16) 0.76692(16) 0.62520(13) 0.0314(5) Uani 1 1 d . . . . .
H005 H 0.582359 0.783472 0.648423 0.038 Uiso 1 1 calc R U . . .
C33 C 0.44498(17) 0.83109(17) 0.62774(13) 0.0348(5) Uani 1 1 d . . . . .
H008 H 0.457538 0.890942 0.653273 0.042 Uiso 1 1 calc R U . . .
C34 C 0.35253(17) 0.80960(18) 0.59375(14) 0.0372(6) Uani 1 1 d . . . . .
C35 C 0.33646(18) 0.72140(18) 0.55782(15) 0.0413(6) Uani 1 1 d . . . . .
H00H H 0.273534 0.705003 0.534480 0.050 Uiso 1 1 calc R U . . .
C36 C 0.40943(17) 0.65719(18) 0.55518(15) 0.0390(6) Uani 1 1 d . . . . .
H00A H 0.396362 0.597188 0.529995 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2720(2) 0.8802(2) 0.59432(18) 0.0572(8) Uani 1 1 d . . . . .
H01A H 0.292938 0.932536 0.630207 0.086 Uiso 1 1 calc R U . . .
H01B H 0.216954 0.847490 0.610561 0.086 Uiso 1 1 calc R U . . .
H01C H 0.253670 0.906550 0.542554 0.086 Uiso 1 1 calc R U . . .
C38 C 0.79965(16) 0.57801(16) 0.30289(13) 0.0317(5) Uani 1 1 d . . . . .
C39 C 0.79013(17) 0.67135(18) 0.27438(14) 0.0377(6) Uani 1 1 d . . . . .
H012 H 0.782733 0.723003 0.308331 0.045 Uiso 1 1 calc R U . . .
C40 C 0.79126(19) 0.68997(19) 0.19743(15) 0.0425(6) Uani 1 1 d . . . . .
H00N H 0.784814 0.754342 0.179346 0.051 Uiso 1 1 calc R U . . .
C41 C 0.80165(19) 0.6164(2) 0.14602(14) 0.0450(7) Uani 1 1 d . . . . .
C42 C 0.81335(19) 0.5243(2) 0.17474(15) 0.0450(6) Uani 1 1 d . . . . .
H015 H 0.822738 0.473099 0.140881 0.054 Uiso 1 1 calc R U . . .
C43 C 0.81178(17) 0.50434(19) 0.25174(14) 0.0385(6) Uani 1 1 d . . . . .
H00G H 0.819024 0.439961 0.269701 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8007(3) 0.6378(3) 0.06163(17) 0.0702(10) Uani 1 1 d . . . . .
H01K H 0.738612 0.665377 0.040071 0.105 Uiso 1 1 calc R U . . .
H01L H 0.811152 0.578224 0.034394 0.105 Uiso 1 1 calc R U . . .
H01M H 0.851619 0.683819 0.055730 0.105 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 1.4499(17) . ?
P1 N1 1.6387(19) . ?
P1 N2 1.6456(19) . ?
P1 N3 1.6496(19) . ?
N1 C1 1.408(3) . ?
N1 C4 1.414(3) . ?
N2 C6 1.411(3) . ?
N2 C9 1.389(3) . ?
N3 C12 1.399(3) . ?
N3 C15 1.408(3) . ?
C1 C2 1.451(3) . ?
C1 C16 1.360(3) . ?
C2 H00U 0.9500 . ?
C3 C2 1.347(3) . ?
C3 H00D 0.9500 . ?
C3 C4 1.443(3) . ?
C5 C4 1.365(3) . ?
C5 C6 1.458(3) . ?
C7 C6 1.377(3) . ?
C7 H00M 0.9500 . ?
C7 C8 1.407(3) . ?
C8 H013 0.9500 . ?
C9 C8 1.374(3) . ?
C9 C10 1.474(3) . ?
C10 C24 1.500(3) . ?
C11 C10 1.369(3) . ?
C11 C12 1.463(3) . ?
C11 C31 1.498(3) . ?
C13 C12 1.374(3) . ?
C13 H00V 0.9500 . ?
C13 C14 1.407(3) . ?
C14 H017 0.9500 . ?
C15 C14 1.374(3) . ?
C15 C16 1.456(3) . ?
C17 C5 1.481(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.392(3) . ?
C18 H00F 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H00W 0.9500 . ?
C20 C19 1.379(4) . ?
C20 C23 1.506(3) . ?
C21 C20 1.388(3) . ?
C21 H00J 0.9500 . ?
C22 C21 1.378(3) . ?
C22 H00C 0.9500 . ?
C23 H01H 0.9800 . ?
C23 H01I 0.9800 . ?
C23 H01J 0.9800 . ?
C24 C25 1.383(3) . ?
C24 C29 1.386(3) . ?
C25 H014 0.9500 . ?
C26 C25 1.388(3) . ?
C26 H010 0.9500 . ?
C26 C27 1.378(4) . ?
C27 C28 1.381(4) . ?
C27 C30 1.508(4) . ?
C28 H01D 0.9500 . ?
C29 C28 1.371(4) . ?
C29 H011 0.9500 . ?
C30 H01E 0.9800 . ?
C30 H01F 0.9800 . ?
C30 H01G 0.9800 . ?
C32 C31 1.386(3) . ?
C32 H005 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H008 0.9500 . ?
C33 C34 1.386(3) . ?
C34 C37 1.504(3) . ?
C35 C34 1.383(3) . ?
C35 H00H 0.9500 . ?
C36 C31 1.395(3) . ?
C36 C35 1.370(3) . ?
C36 H00A 0.9500 . ?
C37 H01A 0.9800 . ?
C37 H01B 0.9800 . ?
C37 H01C 0.9800 . ?
C38 C16 1.482(3) . ?
C38 C39 1.391(3) . ?
C38 C43 1.391(3) . ?
C39 H012 0.9500 . ?
C40 C39 1.381(3) . ?
C40 H00N 0.9500 . ?
C40 C41 1.388(4) . ?
C41 C44 1.512(4) . ?
C42 C41 1.379(4) . ?
C42 H015 0.9500 . ?
C43 C42 1.386(3) . ?
C43 H00G 0.9500 . ?
C44 H01K 0.9800 . ?
C44 H01L 0.9800 . ?
C44 H01M 0.9800 . ?

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 N1 121.62(10) . . ?
O1 P1 N2 115.33(10) . . ?
O1 P1 N3 115.72(10) . . ?
N1 P1 N2 97.40(9) . . ?
N1 P1 N3 96.98(9) . . ?
N2 P1 N3 106.77(10) . . ?
C1 N1 P1 123.16(15) . . ?
C1 N1 C4 110.88(18) . . ?
C4 N1 P1 123.59(15) . . ?
C6 N2 P1 122.81(15) . . ?
C9 N2 P1 126.02(15) . . ?
C9 N2 C6 110.39(18) . . ?
C12 N3 P1 126.37(15) . . ?
C12 N3 C15 110.16(18) . . ?
C15 N3 P1 121.84(15) . . ?
N1 C1 C2 104.21(19) . . ?
C16 C1 N1 120.1(2) . . ?
C16 C1 C2 135.4(2) . . ?
C1 C2 H00U 125.0 . . ?
C3 C2 C1 109.9(2) . . ?
C3 C2 H00U 125.0 . . ?
C2 C3 H00D 125.2 . . ?
C2 C3 C4 109.5(2) . . ?
C4 C3 H00D 125.2 . . ?
N1 C4 C3 104.63(18) . . ?
C5 C4 N1 119.1(2) . . ?
C5 C4 C3 135.9(2) . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 C17 121.7(2) . . ?
C6 C5 C17 118.24(19) . . ?
N2 C6 C5 121.16(19) . . ?
C7 C6 N2 105.65(19) . . ?
C7 C6 C5 133.1(2) . . ?
C6 C7 H00M 125.7 . . ?
C6 C7 C8 108.7(2) . . ?
C8 C7 H00M 125.7 . . ?
C7 C8 H013 125.4 . . ?
C9 C8 C7 109.2(2) . . ?
C9 C8 H013 125.4 . . ?
N2 C9 C10 124.2(2) . . ?
C8 C9 N2 106.1(2) . . ?
C8 C9 C10 129.7(2) . . ?
C9 C10 C24 111.55(19) . . ?
C11 C10 C9 129.1(2) . . ?
C11 C10 C24 119.3(2) . . ?
C10 C11 C12 130.1(2) . . ?
C10 C11 C31 118.6(2) . . ?
C12 C11 C31 111.29(19) . . ?
N3 C12 C11 124.3(2) . . ?
C13 C12 N3 105.9(2) . . ?
C13 C12 C11 129.8(2) . . ?
C12 C13 H00V 125.4 . . ?
C12 C13 C14 109.3(2) . . ?
C14 C13 H00V 125.4 . . ?
C13 C14 H017 125.7 . . ?
C15 C14 C13 108.7(2) . . ?
C15 C14 H017 125.7 . . ?
N3 C15 C16 121.3(2) . . ?
C14 C15 N3 106.0(2) . . ?
C14 C15 C16 132.4(2) . . ?
C1 C16 C15 119.5(2) . . ?
C1 C16 C38 122.2(2) . . ?
C15 C16 C38 117.97(19) . . ?
C18 C17 C5 121.5(2) . . ?
C18 C17 C22 117.7(2) . . ?
C22 C17 C5 120.8(2) . . ?
C17 C18 H00F 119.7 . . ?
C17 C18 C19 120.5(2) . . ?
C19 C18 H00F 119.7 . . ?
C18 C19 H00W 119.2 . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 H00W 119.2 . . ?
C19 C20 C21 117.8(2) . . ?
C19 C20 C23 121.6(2) . . ?
C21 C20 C23 120.5(2) . . ?
C20 C21 H00J 119.5 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H00J 119.5 . . ?
C17 C22 H00C 119.3 . . ?
C21 C22 C17 121.4(2) . . ?
C21 C22 H00C 119.3 . . ?
C20 C23 H01H 109.5 . . ?
C20 C23 H01I 109.5 . . ?
C20 C23 H01J 109.5 . . ?
H01H C23 H01I 109.5 . . ?
H01H C23 H01J 109.5 . . ?
H01I C23 H01J 109.5 . . ?
C25 C24 C10 119.5(2) . . ?
C25 C24 C29 117.6(2) . . ?
C29 C24 C10 122.9(2) . . ?
C24 C25 H014 119.7 . . ?
C24 C25 C26 120.7(2) . . ?
C26 C25 H014 119.7 . . ?
C25 C26 H010 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H010 119.3 . . ?
C26 C27 C28 117.7(2) . . ?
C26 C27 C30 122.2(3) . . ?
C28 C27 C30 120.1(3) . . ?
C27 C28 H01D 119.3 . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H01D 119.3 . . ?
C24 C29 H011 119.3 . . ?
C28 C29 C24 121.3(3) . . ?
C28 C29 H011 119.3 . . ?
C27 C30 H01E 109.5 . . ?
C27 C30 H01F 109.5 . . ?
C27 C30 H01G 109.5 . . ?
H01E C30 H01F 109.5 . . ?
H01E C30 H01G 109.5 . . ?
H01F C30 H01G 109.5 . . ?
C32 C31 C11 122.5(2) . . ?
C32 C31 C36 118.2(2) . . ?
C36 C31 C11 119.3(2) . . ?
C31 C32 H005 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H005 119.8 . . ?
C32 C33 H008 119.4 . . ?
C32 C33 C34 121.2(2) . . ?
C34 C33 H008 119.4 . . ?
C33 C34 C37 121.5(2) . . ?
C35 C34 C33 117.9(2) . . ?
C35 C34 C37 120.6(2) . . ?
C34 C35 H00H 119.3 . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H00H 119.3 . . ?
C31 C36 H00A 119.6 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H00A 119.6 . . ?
C34 C37 H01A 109.5 . . ?
C34 C37 H01B 109.5 . . ?
C34 C37 H01C 109.5 . . ?
H01A C37 H01B 109.5 . . ?
H01A C37 H01C 109.5 . . ?
H01B C37 H01C 109.5 . . ?
C39 C38 C16 121.7(2) . . ?
C39 C38 C43 118.0(2) . . ?
C43 C38 C16 120.3(2) . . ?
C38 C39 H012 119.5 . . ?
C40 C39 C38 120.9(2) . . ?
C40 C39 H012 119.5 . . ?
C39 C40 H00N 119.4 . . ?
C39 C40 C41 121.2(2) . . ?
C41 C40 H00N 119.4 . . ?
C40 C41 C44 120.6(3) . . ?
C42 C41 C40 117.7(2) . . ?
C42 C41 C44 121.7(3) . . ?
C41 C42 H015 119.1 . . ?
C41 C42 C43 121.7(2) . . ?
C43 C42 H015 119.1 . . ?
C38 C43 H00G 119.8 . . ?
C42 C43 C38 120.4(2) . . ?
C42 C43 H00G 119.8 . . ?
C41 C44 H01K 109.5 . . ?
C41 C44 H01L 109.5 . . ?
C41 C44 H01M 109.5 . . ?
H01K C44 H01L 109.5 . . ?
H01K C44 H01M 109.5 . . ?
H01L C44 H01M 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 N1 C1 C2 154.21(16) . . . . ?
P1 N1 C1 C16 -31.2(3) . . . . ?
P1 N1 C4 C3 -153.88(16) . . . . ?
P1 N1 C4 C5 31.8(3) . . . . ?
P1 N2 C6 C5 -11.2(3) . . . . ?
P1 N2 C6 C7 171.81(16) . . . . ?
P1 N2 C9 C8 -171.39(17) . . . . ?
P1 N2 C9 C10 10.3(3) . . . . ?
P1 N3 C12 C11 -12.2(3) . . . . ?
P1 N3 C12 C13 165.68(17) . . . . ?
P1 N3 C15 C14 -166.45(16) . . . . ?
P1 N3 C15 C16 18.9(3) . . . . ?
O1 P1 N1 C1 -80.3(2) . . . . ?
O1 P1 N1 C4 80.6(2) . . . . ?
O1 P1 N2 C6 -96.25(18) . . . . ?
O1 P1 N2 C9 72.6(2) . . . . ?
O1 P1 N3 C12 -72.5(2) . . . . ?
O1 P1 N3 C15 91.52(18) . . . . ?
N1 P1 N2 C6 34.02(19) . . . . ?
N1 P1 N2 C9 -157.08(19) . . . . ?
N1 P1 N3 C12 157.31(18) . . . . ?
N1 P1 N3 C15 -38.66(18) . . . . ?
N1 C1 C2 C3 5.1(3) . . . . ?
N1 C1 C16 C15 0.1(3) . . . . ?
N1 C1 C16 C38 -173.4(2) . . . . ?
N2 P1 N1 C1 153.74(18) . . . . ?
N2 P1 N1 C4 -45.4(2) . . . . ?
N2 P1 N3 C12 57.4(2) . . . . ?
N2 P1 N3 C15 -138.60(17) . . . . ?
N2 C9 C8 C7 0.8(3) . . . . ?
N2 C9 C10 C11 29.5(4) . . . . ?
N2 C9 C10 C24 -152.4(2) . . . . ?
N3 P1 N1 C1 45.7(2) . . . . ?
N3 P1 N1 C4 -153.37(18) . . . . ?
N3 P1 N2 C6 133.65(17) . . . . ?
N3 P1 N2 C9 -57.5(2) . . . . ?
N3 C15 C14 C13 0.1(3) . . . . ?
N3 C15 C16 C1 5.5(3) . . . . ?
N3 C15 C16 C38 179.33(19) . . . . ?
C1 N1 C4 C3 9.1(2) . . . . ?
C1 N1 C4 C5 -165.2(2) . . . . ?
C2 C1 C16 C15 172.6(2) . . . . ?
C2 C1 C16 C38 -1.0(4) . . . . ?
C2 C3 C4 N1 -5.6(3) . . . . ?
C2 C3 C4 C5 167.2(3) . . . . ?
C4 N1 C1 C2 -8.8(2) . . . . ?
C4 N1 C1 C16 165.7(2) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C4 C5 C6 N2 -11.8(3) . . . . ?
C4 C5 C6 C7 164.3(3) . . . . ?
C5 C17 C18 C19 179.8(2) . . . . ?
C5 C17 C22 C21 -179.7(2) . . . . ?
C6 N2 C9 C8 -1.3(3) . . . . ?
C6 N2 C9 C10 -179.7(2) . . . . ?
C6 C5 C4 N1 2.0(3) . . . . ?
C6 C5 C4 C3 -170.1(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C8 C7 C6 N2 -0.9(3) . . . . ?
C8 C7 C6 C5 -177.4(2) . . . . ?
C8 C9 C10 C11 -148.4(3) . . . . ?
C8 C9 C10 C24 29.7(3) . . . . ?
C9 N2 C6 C5 178.4(2) . . . . ?
C9 N2 C6 C7 1.4(2) . . . . ?
C9 C10 C24 C25 69.5(3) . . . . ?
C9 C10 C24 C29 -110.8(3) . . . . ?
C10 C9 C8 C7 179.0(2) . . . . ?
C10 C11 C12 N3 -21.2(4) . . . . ?
C10 C11 C12 C13 161.5(3) . . . . ?
C10 C11 C31 C32 82.6(3) . . . . ?
C10 C11 C31 C36 -98.5(3) . . . . ?
C10 C24 C25 C26 179.3(2) . . . . ?
C10 C24 C29 C28 -179.4(2) . . . . ?
C11 C10 C24 C25 -112.2(3) . . . . ?
C11 C10 C24 C29 67.5(3) . . . . ?
C12 N3 C15 C14 -0.1(2) . . . . ?
C12 N3 C15 C16 -174.7(2) . . . . ?
C12 C11 C10 C9 -6.0(4) . . . . ?
C12 C11 C10 C24 176.1(2) . . . . ?
C12 C11 C31 C32 -99.4(3) . . . . ?
C12 C11 C31 C36 79.4(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C14 C13 C12 N3 -0.1(3) . . . . ?
C14 C13 C12 C11 177.6(2) . . . . ?
C14 C15 C16 C1 -167.4(3) . . . . ?
C14 C15 C16 C38 6.4(4) . . . . ?
C15 N3 C12 C11 -177.8(2) . . . . ?
C15 N3 C12 C13 0.1(2) . . . . ?
C16 C1 C2 C3 -168.2(3) . . . . ?
C16 C15 C14 C13 173.8(2) . . . . ?
C16 C38 C39 C40 -176.8(2) . . . . ?
C16 C38 C43 C42 177.2(2) . . . . ?
C17 C5 C4 N1 177.1(2) . . . . ?
C17 C5 C4 C3 5.1(4) . . . . ?
C17 C5 C6 N2 172.89(19) . . . . ?
C17 C5 C6 C7 -11.1(4) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C22 C21 C20 -0.5(4) . . . . ?
C18 C17 C5 C4 -45.3(3) . . . . ?
C18 C17 C5 C6 129.9(2) . . . . ?
C18 C17 C22 C21 -0.6(3) . . . . ?
C21 C20 C19 C18 -1.3(4) . . . . ?
C22 C17 C5 C4 133.7(2) . . . . ?
C22 C17 C5 C6 -51.1(3) . . . . ?
C22 C17 C18 C19 0.8(4) . . . . ?
C22 C21 C20 C19 1.4(4) . . . . ?
C22 C21 C20 C23 -176.2(2) . . . . ?
C23 C20 C19 C18 176.4(2) . . . . ?
C24 C29 C28 C27 -0.2(4) . . . . ?
C25 C24 C29 C28 0.3(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C25 C26 C27 C30 178.5(3) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C26 C25 C24 0.4(4) . . . . ?
C29 C24 C25 C26 -0.4(4) . . . . ?
C30 C27 C28 C29 -178.6(3) . . . . ?
C31 C11 C10 C9 171.5(2) . . . . ?
C31 C11 C10 C24 -6.5(3) . . . . ?
C31 C11 C12 N3 161.2(2) . . . . ?
C31 C11 C12 C13 -16.1(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C31 C36 C35 C34 0.2(4) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C32 C33 C34 C37 -178.2(2) . . . . ?
C33 C32 C31 C11 179.2(2) . . . . ?
C33 C32 C31 C36 0.4(3) . . . . ?
C35 C36 C31 C11 -179.0(2) . . . . ?
C35 C36 C31 C32 -0.1(4) . . . . ?
C36 C35 C34 C33 -0.5(4) . . . . ?
C36 C35 C34 C37 178.4(3) . . . . ?
C38 C43 C42 C41 -1.0(4) . . . . ?
C39 C38 C16 C1 -136.1(2) . . . . ?
C39 C38 C16 C15 50.3(3) . . . . ?
C39 C38 C43 C42 -0.5(4) . . . . ?
C39 C40 C41 C42 -1.7(4) . . . . ?
C39 C40 C41 C44 178.7(3) . . . . ?
C41 C40 C39 C38 0.2(4) . . . . ?
C43 C38 C16 C1 46.2(3) . . . . ?
C43 C38 C16 C15 -127.4(2) . . . . ?
C43 C38 C39 C40 0.9(4) . . . . ?
C43 C42 C41 C40 2.1(4) . . . . ?
C43 C42 C41 C44 -178.3(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.198
_oxdiff_exptl_absorpt_empirical_full_min 0.510
